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 1v3e_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 0.000 176.178 176.117 0.102 0.000 1.063 142 I CA 0.000 61.400 61.300 0.166 0.000 1.566 142 I CB 0.000 38.072 38.000 0.119 0.000 1.214 143 T N -1.637 112.924 114.554 0.012 0.000 2.858 143 T HA 0.502 4.852 4.350 0.000 0.000 0.285 143 T C -0.296 174.376 174.700 -0.047 0.000 1.052 143 T CA -0.579 61.455 62.100 -0.110 0.000 1.009 143 T CB 1.281 70.068 68.868 -0.135 0.000 1.241 143 T HN 0.081 nan 8.240 nan 0.000 0.542 144 H N 1.028 120.112 119.070 0.022 0.000 2.929 144 H HA 0.190 4.746 4.556 0.000 0.000 0.358 144 H C 0.097 175.427 175.328 0.004 0.000 1.111 144 H CA 0.214 56.274 56.048 0.020 0.000 1.409 144 H CB 0.090 29.863 29.762 0.018 0.000 1.373 144 H HN 0.616 nan 8.280 nan 0.000 0.610 145 D N 0.463 120.937 120.400 0.123 0.000 2.478 145 D HA -0.059 4.581 4.640 0.000 0.000 0.234 145 D C 0.410 176.730 176.300 0.034 0.000 1.154 145 D CA -0.045 53.985 54.000 0.049 0.000 0.874 145 D CB 0.780 41.571 40.800 -0.015 0.000 1.198 145 D HN 0.223 nan 8.370 nan 0.000 0.455 146 V N 2.052 121.985 119.914 0.030 0.000 2.814 146 V HA 0.284 4.404 4.120 0.000 0.000 0.307 146 V C 1.475 177.459 176.094 -0.182 0.000 1.089 146 V CA 1.500 63.797 62.300 -0.004 0.000 1.212 146 V CB 0.502 32.366 31.823 0.069 0.000 0.912 146 V HN 0.889 nan 8.190 nan 0.000 0.497 147 G N 4.922 113.559 108.800 -0.272 0.000 2.199 147 G HA2 -0.236 3.724 3.960 0.000 0.000 0.254 147 G HA3 -0.236 3.724 3.960 0.000 0.000 0.254 147 G C 0.065 174.839 174.900 -0.208 0.000 0.982 147 G CA 0.282 45.033 45.100 -0.581 0.000 0.632 147 G HN 0.901 nan 8.290 nan 0.000 0.529 148 I N 1.665 122.200 120.570 -0.058 0.000 2.336 148 I HA 0.535 4.705 4.170 0.000 0.000 0.292 148 I C 0.426 176.560 176.117 0.029 0.000 0.991 148 I CA -0.467 60.828 61.300 -0.007 0.000 1.227 148 I CB 1.439 39.398 38.000 -0.069 0.000 1.366 148 I HN 0.355 nan 8.210 nan 0.000 0.466 149 K N 5.811 126.228 120.400 0.029 0.000 2.555 149 K HA 0.629 4.950 4.320 0.000 0.000 0.279 149 K C -3.155 173.472 176.600 0.045 0.000 0.986 149 K CA -2.045 54.282 56.287 0.068 0.000 0.880 149 K CB 1.545 34.103 32.500 0.097 0.000 1.474 149 K HN 0.017 nan 8.250 nan 0.000 0.433 150 P HA -0.035 nan 4.420 nan 0.000 0.266 150 P C -0.513 176.846 177.300 0.099 0.000 1.195 150 P CA -0.260 62.898 63.100 0.097 0.000 0.768 150 P CB 0.395 32.198 31.700 0.171 0.000 0.838 151 L N 3.731 124.976 121.223 0.037 0.000 2.534 151 L HA 0.099 4.439 4.340 0.000 0.000 0.271 151 L C 0.407 177.390 176.870 0.190 0.000 1.178 151 L CA 0.082 54.931 54.840 0.015 0.000 0.907 151 L CB -0.073 41.838 42.059 -0.247 0.000 1.164 151 L HN 0.321 nan 8.230 nan 0.000 0.482 152 N N 6.620 125.431 118.700 0.184 0.000 2.469 152 N HA 0.350 5.090 4.740 0.000 0.000 0.253 152 N C -2.102 173.569 175.510 0.269 0.000 0.970 152 N CA -2.385 50.790 53.050 0.208 0.000 0.940 152 N CB 1.769 40.368 38.487 0.187 0.000 1.128 152 N HN 0.281 nan 8.380 nan 0.000 0.503 153 P HA -0.117 nan 4.420 nan 0.000 0.216 153 P C 0.459 177.957 177.300 0.330 0.000 1.150 153 P CA 1.124 64.409 63.100 0.308 0.000 0.843 153 P CB 0.402 32.215 31.700 0.189 0.000 0.787 154 D N -0.808 119.747 120.400 0.257 0.000 2.144 154 D HA -0.143 4.497 4.640 0.000 0.000 0.199 154 D C 1.338 177.765 176.300 0.210 0.000 0.984 154 D CA 1.193 55.322 54.000 0.216 0.000 0.834 154 D CB -0.478 40.422 40.800 0.167 0.000 0.955 154 D HN 0.243 nan 8.370 nan 0.000 0.465 155 D N -0.774 119.763 120.400 0.229 0.000 2.277 155 D HA -0.046 4.594 4.640 0.000 0.000 0.209 155 D C 1.772 178.222 176.300 0.250 0.000 0.970 155 D CA 0.043 54.166 54.000 0.204 0.000 0.874 155 D CB -0.298 40.617 40.800 0.191 0.000 0.982 155 D HN 0.155 nan 8.370 nan 0.000 0.504 156 F N 0.383 120.442 119.950 0.181 0.000 2.163 156 F HA 0.004 4.531 4.527 0.000 0.000 0.297 156 F C 1.051 177.011 175.800 0.268 0.000 1.094 156 F CA 0.696 58.819 58.000 0.206 0.000 1.290 156 F CB 0.023 39.167 39.000 0.240 0.000 1.017 156 F HN -0.030 nan 8.300 nan 0.000 0.483 157 W N 4.774 126.100 121.300 0.044 0.000 1.395 157 W HA 0.263 4.923 4.660 0.000 0.000 0.451 157 W C -0.506 175.972 176.519 -0.068 0.000 0.619 157 W CA -0.099 57.207 57.345 -0.064 0.000 2.212 157 W CB -0.453 29.059 29.460 0.086 0.000 1.537 157 W HN -0.023 nan 8.180 nan 0.000 0.275 158 R N 0.628 120.966 120.500 -0.270 0.000 2.710 158 R HA 0.476 4.816 4.340 0.000 0.000 0.270 158 R C -1.471 174.659 176.300 -0.284 0.000 1.021 158 R CA -0.667 55.301 56.100 -0.220 0.000 0.889 158 R CB 1.956 32.215 30.300 -0.067 0.000 1.243 158 R HN -0.033 nan 8.270 nan 0.000 0.464 159 c N 0.170 118.639 118.600 -0.219 0.000 2.698 159 c HA 0.297 4.867 4.570 0.000 0.000 0.309 159 c C 1.852 175.870 174.090 -0.120 0.000 1.186 159 c CA -0.600 55.613 56.329 -0.194 0.000 1.474 159 c CB 1.886 44.266 42.510 -0.218 0.000 2.020 159 c HN 1.011 nan 8.230 nan 0.000 0.474 160 T N 1.424 115.920 114.554 -0.097 0.000 2.622 160 T HA -0.088 4.262 4.350 0.000 0.000 0.266 160 T C 0.703 175.365 174.700 -0.063 0.000 1.047 160 T CA 2.400 64.461 62.100 -0.065 0.000 1.159 160 T CB -0.127 68.707 68.868 -0.056 0.000 0.863 160 T HN 0.987 nan 8.240 nan 0.000 0.422 161 S N -0.784 114.872 115.700 -0.073 0.000 2.526 161 S HA 0.697 5.167 4.470 0.000 0.000 0.293 161 S C 0.167 174.716 174.600 -0.085 0.000 1.092 161 S CA -0.015 58.146 58.200 -0.066 0.000 0.980 161 S CB 1.604 64.772 63.200 -0.053 0.000 1.048 161 S HN 1.357 nan 8.310 nan 0.000 0.483 162 G N 1.094 109.847 108.800 -0.078 0.000 2.610 162 G HA2 0.016 3.976 3.960 0.000 0.000 0.304 162 G HA3 0.016 3.976 3.960 0.000 0.000 0.304 162 G C -1.435 173.394 174.900 -0.117 0.000 1.309 162 G CA -0.517 44.529 45.100 -0.091 0.000 0.906 162 G HN 1.097 nan 8.290 nan 0.000 0.521 163 L N 1.517 122.659 121.223 -0.135 0.000 2.354 163 L HA 0.637 4.977 4.340 0.000 0.000 0.269 163 L C -1.891 174.810 176.870 -0.281 0.000 1.005 163 L CA -2.024 52.712 54.840 -0.175 0.000 0.819 163 L CB 2.749 44.748 42.059 -0.100 0.000 1.311 163 L HN 0.554 nan 8.230 nan 0.000 0.423 164 P HA 0.317 nan 4.420 nan 0.000 0.284 164 P C -1.266 175.671 177.300 -0.605 0.000 1.258 164 P CA -0.314 62.318 63.100 -0.781 0.000 0.824 164 P CB 1.915 32.730 31.700 -1.475 0.000 1.038 165 S N 1.200 116.663 115.700 -0.395 0.000 2.615 165 S HA 0.507 4.977 4.470 0.000 0.000 0.269 165 S C -0.845 173.856 174.600 0.168 0.000 1.161 165 S CA -0.970 57.277 58.200 0.077 0.000 0.817 165 S CB 0.513 63.755 63.200 0.072 0.000 1.131 165 S HN 0.245 nan 8.310 nan 0.000 0.467 166 L N 1.463 122.875 121.223 0.315 0.000 2.326 166 L HA 0.464 4.804 4.340 0.000 0.000 0.278 166 L C 0.040 176.969 176.870 0.098 0.000 1.092 166 L CA -0.493 54.480 54.840 0.222 0.000 0.810 166 L CB 0.788 42.988 42.059 0.234 0.000 1.153 166 L HN 0.614 nan 8.230 nan 0.000 0.439 167 M N 2.666 122.287 119.600 0.036 0.000 2.277 167 M HA 0.260 4.741 4.480 0.000 0.000 0.350 167 M C 0.686 176.997 176.300 0.018 0.000 1.180 167 M CA -0.326 54.980 55.300 0.011 0.000 1.103 167 M CB 1.375 33.962 32.600 -0.021 0.000 1.577 167 M HN 0.452 nan 8.290 nan 0.000 0.459 168 K N 0.450 120.863 120.400 0.021 0.000 2.243 168 K HA 0.024 4.344 4.320 0.000 0.000 0.201 168 K C 0.420 177.027 176.600 0.012 0.000 1.051 168 K CA 0.940 57.242 56.287 0.025 0.000 0.970 168 K CB 0.281 32.796 32.500 0.025 0.000 0.755 168 K HN 0.896 nan 8.250 nan 0.000 0.465 169 T N -0.824 113.731 114.554 0.002 0.000 2.900 169 T HA 0.384 4.734 4.350 0.000 0.000 0.303 169 T C -2.895 171.797 174.700 -0.014 0.000 1.142 169 T CA -1.984 60.113 62.100 -0.004 0.000 1.007 169 T CB 2.140 71.007 68.868 -0.002 0.000 1.156 169 T HN -0.204 nan 8.240 nan 0.000 0.490 170 P HA 0.286 nan 4.420 nan 0.000 0.272 170 P C -0.551 176.744 177.300 -0.009 0.000 1.230 170 P CA -0.566 62.528 63.100 -0.010 0.000 0.788 170 P CB 0.729 32.423 31.700 -0.010 0.000 0.949 171 K N 1.652 122.052 120.400 0.000 0.000 2.414 171 K HA 0.147 4.467 4.320 0.000 0.000 0.272 171 K C 0.581 177.187 176.600 0.009 0.000 0.993 171 K CA -0.366 55.926 56.287 0.008 0.000 0.964 171 K CB -0.318 32.188 32.500 0.010 0.000 0.925 171 K HN 0.449 nan 8.250 nan 0.000 0.487 172 I N 0.524 121.108 120.570 0.022 0.000 2.938 172 I HA 0.234 4.404 4.170 0.000 0.000 0.285 172 I C -0.165 175.977 176.117 0.042 0.000 1.182 172 I CA -0.309 61.010 61.300 0.031 0.000 1.388 172 I CB 0.654 38.709 38.000 0.092 0.000 1.390 172 I HN 0.514 nan 8.210 nan 0.000 0.600 173 R N 3.999 124.529 120.500 0.051 0.000 2.771 173 R HA 0.615 4.955 4.340 0.000 0.000 0.274 173 R C -1.220 175.131 176.300 0.085 0.000 0.987 173 R CA -1.096 55.037 56.100 0.056 0.000 0.908 173 R CB 2.061 32.388 30.300 0.046 0.000 1.213 173 R HN 0.562 nan 8.270 nan 0.000 0.468 174 L N 2.634 123.915 121.223 0.096 0.000 2.426 174 L HA 0.264 4.604 4.340 0.000 0.000 0.271 174 L C 0.275 177.215 176.870 0.117 0.000 1.169 174 L CA 0.255 55.179 54.840 0.141 0.000 0.836 174 L CB 0.391 42.559 42.059 0.181 0.000 1.112 174 L HN 0.421 nan 8.230 nan 0.000 0.465 175 M N 5.284 124.957 119.600 0.122 0.000 2.063 175 M HA 0.308 4.788 4.480 0.000 0.000 0.348 175 M C -2.108 174.237 176.300 0.074 0.000 1.180 175 M CA -1.714 53.640 55.300 0.090 0.000 1.059 175 M CB 0.933 33.587 32.600 0.090 0.000 1.544 175 M HN 0.319 nan 8.290 nan 0.000 0.447 176 P HA 0.663 nan 4.420 nan 0.000 0.289 176 P C 0.029 177.339 177.300 0.017 0.000 1.299 176 P CA 0.058 63.180 63.100 0.038 0.000 0.766 176 P CB 1.009 32.732 31.700 0.038 0.000 1.226 177 G N -0.988 107.813 108.800 0.001 0.000 2.340 177 G HA2 0.193 4.153 3.960 0.000 0.000 0.527 177 G HA3 0.193 4.153 3.960 0.000 0.000 0.527 177 G C -3.057 171.826 174.900 -0.027 0.000 1.381 177 G CA -0.778 44.317 45.100 -0.009 0.000 1.001 177 G HN 0.676 nan 8.290 nan 0.000 0.626 178 P HA 0.545 nan 4.420 nan 0.000 0.271 178 P C 0.330 177.595 177.300 -0.058 0.000 1.218 178 P CA 0.387 63.464 63.100 -0.039 0.000 0.780 178 P CB 1.396 33.081 31.700 -0.026 0.000 0.901 179 G N 1.361 110.116 108.800 -0.075 0.000 2.448 179 G HA2 0.579 4.539 3.960 0.000 0.000 0.324 179 G HA3 0.579 4.539 3.960 0.000 0.000 0.324 179 G C -1.401 173.455 174.900 -0.074 0.000 1.203 179 G CA -0.660 44.379 45.100 -0.102 0.000 0.954 179 G HN 0.547 nan 8.290 nan 0.000 0.480 180 L N 2.649 123.829 121.223 -0.072 0.000 2.462 180 L HA 0.446 4.786 4.340 0.000 0.000 0.255 180 L C -0.959 175.904 176.870 -0.013 0.000 1.076 180 L CA -0.344 54.478 54.840 -0.029 0.000 0.920 180 L CB 0.786 42.841 42.059 -0.006 0.000 1.214 180 L HN 0.273 nan 8.230 nan 0.000 0.472 181 L N 2.046 123.267 121.223 -0.004 0.000 2.354 181 L HA 0.641 4.981 4.340 0.000 0.000 0.269 181 L C 0.603 177.536 176.870 0.105 0.000 1.005 181 L CA -0.709 54.169 54.840 0.065 0.000 0.819 181 L CB 2.156 44.208 42.059 -0.012 0.000 1.311 181 L HN 0.507 nan 8.230 nan 0.000 0.423 182 A N 3.933 126.853 122.820 0.166 0.000 2.555 182 A HA 0.419 4.739 4.320 0.000 0.000 0.233 182 A C -0.113 177.512 177.584 0.069 0.000 1.060 182 A CA 0.287 52.376 52.037 0.086 0.000 0.759 182 A CB 0.163 19.202 19.000 0.064 0.000 0.995 182 A HN 0.773 nan 8.150 nan 0.000 0.506 183 M N 1.141 120.761 119.600 0.033 0.000 2.667 183 M HA 0.776 5.256 4.480 0.000 0.000 0.286 183 M C -2.940 173.366 176.300 0.010 0.000 1.270 183 M CA -2.114 53.208 55.300 0.035 0.000 0.826 183 M CB 1.374 33.999 32.600 0.040 0.000 1.743 183 M HN 0.284 nan 8.290 nan 0.000 0.460 184 P HA 0.358 nan 4.420 nan 0.000 0.276 184 P C -0.102 177.197 177.300 -0.002 0.000 1.261 184 P CA -0.310 62.794 63.100 0.008 0.000 0.800 184 P CB 0.541 32.264 31.700 0.038 0.000 1.066 185 T N -4.852 109.694 114.554 -0.014 0.000 3.252 185 T HA 0.295 4.645 4.350 0.000 0.000 0.286 185 T C 0.072 174.776 174.700 0.008 0.000 1.013 185 T CA -0.285 61.809 62.100 -0.011 0.000 0.914 185 T CB -0.955 67.892 68.868 -0.034 0.000 1.131 185 T HN 0.553 nan 8.240 nan 0.000 0.529 186 T N -2.335 112.233 114.554 0.023 0.000 2.909 186 T HA 0.558 4.908 4.350 0.000 0.000 0.299 186 T C 0.767 175.491 174.700 0.040 0.000 1.073 186 T CA -0.574 61.545 62.100 0.032 0.000 0.999 186 T CB 1.875 70.768 68.868 0.041 0.000 1.098 186 T HN -0.174 nan 8.240 nan 0.000 0.477 187 V N 1.418 121.354 119.914 0.037 0.000 2.809 187 V HA -0.031 4.090 4.120 0.000 0.000 0.256 187 V C 1.701 177.829 176.094 0.056 0.000 1.080 187 V CA 2.312 64.639 62.300 0.044 0.000 1.102 187 V CB -0.617 31.225 31.823 0.033 0.000 0.705 187 V HN 1.009 nan 8.190 nan 0.000 0.475 188 D N -0.557 119.874 120.400 0.052 0.000 2.339 188 D HA 0.147 4.787 4.640 0.000 0.000 0.217 188 D C 0.975 177.313 176.300 0.062 0.000 1.050 188 D CA 0.441 54.475 54.000 0.056 0.000 0.856 188 D CB -0.285 40.543 40.800 0.048 0.000 0.922 188 D HN 0.380 nan 8.370 nan 0.000 0.518 189 G N -0.158 108.681 108.800 0.064 0.000 2.569 189 G HA2 0.365 4.325 3.960 0.000 0.000 0.249 189 G HA3 0.365 4.325 3.960 0.000 0.000 0.249 189 G C -0.640 174.301 174.900 0.069 0.000 1.216 189 G CA -0.365 44.776 45.100 0.069 0.000 0.845 189 G HN 0.383 nan 8.290 nan 0.000 0.568 190 c N 1.900 120.541 118.600 0.068 0.000 2.609 190 c HA 0.701 5.271 4.570 0.000 0.000 0.313 190 c C -0.546 173.578 174.090 0.057 0.000 1.175 190 c CA -0.972 55.392 56.329 0.058 0.000 1.434 190 c CB 0.211 42.756 42.510 0.058 0.000 2.005 190 c HN 0.583 nan 8.230 nan 0.000 0.471 191 I N 5.801 126.398 120.570 0.045 0.000 2.406 191 I HA 0.599 4.769 4.170 0.000 0.000 0.290 191 I C 0.123 176.265 176.117 0.042 0.000 0.999 191 I CA -0.420 60.907 61.300 0.045 0.000 1.124 191 I CB 1.497 39.528 38.000 0.051 0.000 1.289 191 I HN 0.691 nan 8.210 nan 0.000 0.441 192 R N 2.727 123.243 120.500 0.028 0.000 2.817 192 R HA 0.458 4.798 4.340 0.000 0.000 0.268 192 R C -0.808 175.438 176.300 -0.090 0.000 1.027 192 R CA -0.621 55.488 56.100 0.016 0.000 0.928 192 R CB 2.238 32.574 30.300 0.060 0.000 1.228 192 R HN 0.724 nan 8.270 nan 0.000 0.469 193 T N 0.953 115.357 114.554 -0.249 0.000 3.730 193 T HA -0.087 4.263 4.350 0.000 0.000 0.391 193 T C -2.391 172.055 174.700 -0.423 0.000 0.763 193 T CA 0.089 61.828 62.100 -0.602 0.000 2.052 193 T CB -1.316 67.339 68.868 -0.355 0.000 1.751 193 T HN 0.427 nan 8.240 nan 0.000 0.772 194 P HA 0.500 nan 4.420 nan 0.000 0.275 194 P C -0.346 176.891 177.300 -0.104 0.000 1.227 194 P CA -0.156 62.912 63.100 -0.053 0.000 0.781 194 P CB 1.539 33.377 31.700 0.230 0.000 0.906 195 S N 2.594 118.275 115.700 -0.031 0.000 2.677 195 S HA 0.552 5.022 4.470 0.000 0.000 0.283 195 S C -1.335 173.374 174.600 0.181 0.000 1.159 195 S CA -0.638 57.575 58.200 0.021 0.000 1.001 195 S CB 0.203 63.374 63.200 -0.048 0.000 1.032 195 S HN 0.389 nan 8.310 nan 0.000 0.487 196 L N 5.898 127.264 121.223 0.238 0.000 2.365 196 L HA 0.941 5.281 4.340 0.000 0.000 0.273 196 L C -1.200 175.809 176.870 0.231 0.000 1.000 196 L CA -0.498 54.516 54.840 0.290 0.000 0.819 196 L CB 1.836 44.040 42.059 0.241 0.000 1.284 196 L HN 0.502 nan 8.230 nan 0.000 0.418 197 V N 6.104 126.164 119.914 0.242 0.000 2.925 197 V HA 0.694 4.815 4.120 0.000 0.000 0.311 197 V C -1.180 175.050 176.094 0.227 0.000 1.104 197 V CA -0.420 62.005 62.300 0.209 0.000 0.954 197 V CB 2.249 34.178 31.823 0.178 0.000 1.022 197 V HN 0.749 nan 8.190 nan 0.000 0.427 198 I N 6.030 126.724 120.570 0.207 0.000 2.607 198 I HA 0.527 4.697 4.170 0.000 0.000 0.290 198 I C -0.810 175.435 176.117 0.213 0.000 1.129 198 I CA -0.609 60.830 61.300 0.232 0.000 1.042 198 I CB 2.320 40.424 38.000 0.175 0.000 1.242 198 I HN 0.872 nan 8.210 nan 0.000 0.421 199 N N 2.716 121.558 118.700 0.237 0.000 3.184 199 N HA 0.295 5.035 4.740 0.000 0.000 0.353 199 N C 0.104 175.763 175.510 0.248 0.000 1.441 199 N CA -0.565 52.598 53.050 0.188 0.000 0.723 199 N CB 0.274 38.828 38.487 0.112 0.000 1.547 199 N HN 0.323 nan 8.380 nan 0.000 0.624 200 D N -0.710 119.789 120.400 0.165 0.000 2.310 200 D HA 0.068 4.708 4.640 0.000 0.000 0.212 200 D C 1.253 177.617 176.300 0.107 0.000 0.965 200 D CA 0.850 54.952 54.000 0.170 0.000 0.879 200 D CB 0.193 41.056 40.800 0.104 0.000 0.921 200 D HN 0.435 nan 8.370 nan 0.000 0.510 201 L N -0.738 120.425 121.223 -0.099 0.000 2.586 201 L HA 0.293 4.633 4.340 0.000 0.000 0.204 201 L C 1.083 177.382 176.870 -0.952 0.000 1.053 201 L CA 0.117 54.713 54.840 -0.407 0.000 0.856 201 L CB 0.210 42.112 42.059 -0.263 0.000 1.192 201 L HN -0.093 nan 8.230 nan 0.000 0.484 202 I N -3.200 117.025 120.570 -0.574 0.000 3.466 202 I HA 0.544 4.714 4.170 0.000 0.000 0.311 202 I C -1.179 175.034 176.117 0.160 0.000 1.155 202 I CA -1.090 59.988 61.300 -0.370 0.000 0.959 202 I CB 2.153 39.917 38.000 -0.394 0.000 1.332 202 I HN -0.010 nan 8.210 nan 0.000 0.483 203 Y N 0.726 121.094 120.300 0.113 0.000 2.609 203 Y HA 0.960 5.510 4.550 0.000 0.000 0.342 203 Y C -1.135 174.814 175.900 0.081 0.000 1.058 203 Y CA -1.067 57.099 58.100 0.110 0.000 1.055 203 Y CB 1.500 39.998 38.460 0.064 0.000 1.292 203 Y HN 0.930 nan 8.280 nan 0.000 0.476 204 A N 2.027 124.907 122.820 0.100 0.000 2.539 204 A HA 0.710 5.030 4.320 0.000 0.000 0.296 204 A C -2.588 175.185 177.584 0.315 0.000 1.073 204 A CA -0.728 51.319 52.037 0.017 0.000 0.700 204 A CB 1.558 20.575 19.000 0.027 0.000 1.296 204 A HN 1.127 nan 8.150 nan 0.000 0.405 205 Y N 0.565 120.949 120.300 0.140 0.000 2.396 205 Y HA 0.689 5.240 4.550 0.000 0.000 0.332 205 Y C -0.512 175.450 175.900 0.102 0.000 1.034 205 Y CA -0.222 57.971 58.100 0.155 0.000 1.057 205 Y CB 1.964 40.553 38.460 0.215 0.000 1.220 205 Y HN 0.860 nan 8.280 nan 0.000 0.440 206 T N 4.179 118.394 114.554 -0.565 0.000 2.907 206 T HA 0.853 5.203 4.350 0.000 0.000 0.292 206 T C -1.285 173.016 174.700 -0.665 0.000 1.043 206 T CA -0.081 61.718 62.100 -0.502 0.000 1.003 206 T CB 0.877 69.639 68.868 -0.177 0.000 1.084 206 T HN 0.977 nan 8.240 nan 0.000 0.483 207 S N 3.018 118.460 115.700 -0.429 0.000 2.596 207 S HA 0.540 5.010 4.470 0.000 0.000 0.270 207 S C -1.355 173.176 174.600 -0.116 0.000 1.155 207 S CA -1.076 56.955 58.200 -0.282 0.000 0.827 207 S CB 1.522 64.580 63.200 -0.236 0.000 1.130 207 S HN 0.759 nan 8.310 nan 0.000 0.467 208 N N 0.516 119.177 118.700 -0.065 0.000 2.400 208 N HA 0.497 5.237 4.740 0.000 0.000 0.288 208 N C -1.797 173.740 175.510 0.046 0.000 1.024 208 N CA -0.483 52.568 53.050 0.002 0.000 0.894 208 N CB 1.304 39.784 38.487 -0.011 0.000 1.173 208 N HN 0.633 nan 8.380 nan 0.000 0.487 209 L N 4.902 126.189 121.223 0.106 0.000 2.305 209 L HA 0.584 4.924 4.340 0.000 0.000 0.284 209 L C -1.388 175.590 176.870 0.179 0.000 1.013 209 L CA -0.466 54.456 54.840 0.135 0.000 0.819 209 L CB 1.011 43.151 42.059 0.135 0.000 1.227 209 L HN 0.420 nan 8.230 nan 0.000 0.417 210 I N 3.615 124.260 120.570 0.125 0.000 2.404 210 I HA 0.347 4.517 4.170 0.000 0.000 0.293 210 I C 1.415 177.600 176.117 0.114 0.000 0.992 210 I CA -0.105 61.259 61.300 0.107 0.000 1.149 210 I CB 2.075 40.119 38.000 0.074 0.000 1.315 210 I HN 0.765 nan 8.210 nan 0.000 0.446 211 T N 2.036 116.663 114.554 0.121 0.000 3.085 211 T HA 0.017 4.367 4.350 0.000 0.000 0.263 211 T C 0.861 175.608 174.700 0.079 0.000 1.127 211 T CA 0.503 62.672 62.100 0.116 0.000 1.103 211 T CB -0.065 68.882 68.868 0.132 0.000 0.921 211 T HN 0.555 nan 8.240 nan 0.000 0.510 212 R N 0.167 120.707 120.500 0.067 0.000 2.631 212 R HA 0.494 4.835 4.340 0.000 0.000 0.289 212 R C -0.136 176.196 176.300 0.053 0.000 1.303 212 R CA 0.256 56.390 56.100 0.055 0.000 0.989 212 R CB 0.668 30.996 30.300 0.047 0.000 1.208 212 R HN 0.474 nan 8.270 nan 0.000 0.461 213 G N 1.354 110.188 108.800 0.055 0.000 2.756 213 G HA2 -0.250 3.710 3.960 0.000 0.000 0.678 213 G HA3 -0.250 3.710 3.960 0.000 0.000 0.678 213 G C 0.231 175.166 174.900 0.059 0.000 1.349 213 G CA -0.324 44.809 45.100 0.055 0.000 0.847 213 G HN 0.641 nan 8.290 nan 0.000 0.548 214 c N 0.563 119.199 118.600 0.060 0.000 2.926 214 c HA 0.361 4.931 4.570 0.000 0.000 0.272 214 c C 1.077 175.209 174.090 0.070 0.000 1.249 214 c CA 0.124 56.493 56.329 0.066 0.000 1.691 214 c CB -0.712 41.839 42.510 0.068 0.000 1.983 214 c HN 0.674 nan 8.230 nan 0.000 0.615 215 Q N 1.363 121.202 119.800 0.065 0.000 2.260 215 Q HA 0.340 4.680 4.340 0.000 0.000 0.238 215 Q C -0.209 175.828 176.000 0.061 0.000 0.948 215 Q CA -0.051 55.792 55.803 0.068 0.000 0.895 215 Q CB 0.344 29.122 28.738 0.066 0.000 1.218 215 Q HN 0.165 nan 8.270 nan 0.000 0.470 216 D N 1.259 121.697 120.400 0.063 0.000 2.487 216 D HA -0.020 4.620 4.640 0.000 0.000 0.243 216 D C 0.056 176.383 176.300 0.044 0.000 1.154 216 D CA 0.264 54.296 54.000 0.054 0.000 0.876 216 D CB 0.452 41.288 40.800 0.059 0.000 1.161 216 D HN 0.621 nan 8.370 nan 0.000 0.478 217 I N 0.524 121.114 120.570 0.034 0.000 3.936 217 I HA 0.453 4.624 4.170 0.000 0.000 0.330 217 I C 1.162 177.288 176.117 0.014 0.000 1.509 217 I CA -0.326 60.989 61.300 0.026 0.000 1.126 217 I CB 0.252 38.267 38.000 0.025 0.000 1.115 217 I HN 0.517 nan 8.210 nan 0.000 0.424 218 G N 2.195 111.003 108.800 0.014 0.000 2.217 218 G HA2 -0.245 3.715 3.960 0.000 0.000 0.246 218 G HA3 -0.245 3.715 3.960 0.000 0.000 0.246 218 G C 0.120 175.011 174.900 -0.016 0.000 0.990 218 G CA 0.388 45.489 45.100 0.003 0.000 0.627 218 G HN 0.656 nan 8.290 nan 0.000 0.522 219 K N -0.638 119.746 120.400 -0.027 0.000 2.551 219 K HA 0.751 5.071 4.320 0.000 0.000 0.269 219 K C -0.696 175.858 176.600 -0.076 0.000 0.949 219 K CA -0.005 56.240 56.287 -0.069 0.000 0.849 219 K CB 2.072 34.510 32.500 -0.103 0.000 1.411 219 K HN 1.284 nan 8.250 nan 0.000 0.432 220 S N -0.062 115.562 115.700 -0.126 0.000 2.622 220 S HA 0.390 4.860 4.470 0.000 0.000 0.275 220 S C -1.548 172.987 174.600 -0.109 0.000 1.112 220 S CA -1.033 57.120 58.200 -0.078 0.000 0.837 220 S CB 0.058 63.269 63.200 0.018 0.000 1.082 220 S HN 0.504 nan 8.310 nan 0.000 0.456 221 Y N 0.792 121.108 120.300 0.026 0.000 2.320 221 Y HA 0.714 5.264 4.550 0.000 0.000 0.324 221 Y C 0.550 176.477 175.900 0.045 0.000 1.190 221 Y CA -0.381 57.742 58.100 0.038 0.000 1.215 221 Y CB 1.096 39.568 38.460 0.020 0.000 1.221 221 Y HN 0.794 nan 8.280 nan 0.000 0.486 222 Q N 1.494 121.451 119.800 0.262 0.000 2.331 222 Q HA 0.618 4.958 4.340 0.000 0.000 0.267 222 Q C -1.904 174.255 176.000 0.265 0.000 1.006 222 Q CA -0.623 55.287 55.803 0.179 0.000 0.818 222 Q CB 1.552 30.331 28.738 0.070 0.000 1.276 222 Q HN 0.551 nan 8.270 nan 0.000 0.450 223 V N 5.212 125.202 119.914 0.128 0.000 2.378 223 V HA 0.475 4.595 4.120 0.000 0.000 0.288 223 V C -0.980 175.150 176.094 0.059 0.000 1.016 223 V CA -0.866 61.490 62.300 0.092 0.000 0.840 223 V CB 1.309 33.140 31.823 0.012 0.000 0.994 223 V HN 0.741 nan 8.190 nan 0.000 0.431 224 L N 4.961 126.278 121.223 0.157 0.000 2.305 224 L HA 0.600 4.940 4.340 0.000 0.000 0.284 224 L C -0.342 176.592 176.870 0.106 0.000 1.013 224 L CA 0.193 55.116 54.840 0.138 0.000 0.819 224 L CB 1.593 43.847 42.059 0.325 0.000 1.227 224 L HN 0.812 nan 8.230 nan 0.000 0.417 225 Q N 5.179 125.034 119.800 0.092 0.000 2.312 225 Q HA 0.672 5.012 4.340 0.000 0.000 0.263 225 Q C -1.670 174.329 176.000 -0.002 0.000 0.995 225 Q CA -0.636 55.228 55.803 0.102 0.000 0.853 225 Q CB 1.680 30.561 28.738 0.239 0.000 1.300 225 Q HN 0.791 nan 8.270 nan 0.000 0.448 226 I N 2.497 123.018 120.570 -0.082 0.000 2.647 226 I HA 0.756 4.926 4.170 0.000 0.000 0.295 226 I C 0.123 176.059 176.117 -0.302 0.000 1.078 226 I CA -0.702 60.457 61.300 -0.235 0.000 1.048 226 I CB 2.396 40.388 38.000 -0.013 0.000 1.239 226 I HN 0.856 nan 8.210 nan 0.000 0.421 227 G N 5.174 113.577 108.800 -0.661 0.000 2.588 227 G HA2 0.705 4.665 3.960 0.000 0.000 0.281 227 G HA3 0.705 4.665 3.960 0.000 0.000 0.281 227 G C -1.509 173.352 174.900 -0.065 0.000 1.223 227 G CA -0.575 44.369 45.100 -0.260 0.000 0.871 227 G HN 0.693 nan 8.290 nan 0.000 0.492 228 I N -2.190 118.555 120.570 0.292 0.000 3.074 228 I HA 0.735 4.905 4.170 0.000 0.000 0.310 228 I C -1.115 175.271 176.117 0.448 0.000 1.153 228 I CA -1.455 60.080 61.300 0.392 0.000 0.993 228 I CB 2.470 40.590 38.000 0.200 0.000 1.237 228 I HN 0.359 nan 8.210 nan 0.000 0.443 229 I N 2.760 123.624 120.570 0.489 0.000 2.315 229 I HA 0.422 4.592 4.170 0.000 0.000 0.291 229 I C -0.111 176.034 176.117 0.047 0.000 1.006 229 I CA -0.069 61.270 61.300 0.066 0.000 1.265 229 I CB 1.692 39.563 38.000 -0.215 0.000 1.387 229 I HN 0.791 nan 8.210 nan 0.000 0.475 230 T N 2.519 117.067 114.554 -0.010 0.000 2.903 230 T HA 0.530 4.880 4.350 0.000 0.000 0.299 230 T C -0.413 174.227 174.700 -0.100 0.000 1.093 230 T CA -0.806 61.270 62.100 -0.039 0.000 1.002 230 T CB 1.669 70.541 68.868 0.008 0.000 1.127 230 T HN 0.089 nan 8.240 nan 0.000 0.488 231 V N 4.154 123.985 119.914 -0.140 0.000 2.585 231 V HA 0.223 4.343 4.120 0.000 0.000 0.296 231 V C 0.883 176.932 176.094 -0.074 0.000 1.035 231 V CA -0.442 61.764 62.300 -0.157 0.000 1.084 231 V CB -0.490 31.241 31.823 -0.154 0.000 0.953 231 V HN 1.055 nan 8.190 nan 0.000 0.483 232 N N 3.534 122.192 118.700 -0.070 0.000 2.495 232 N HA 0.148 4.889 4.740 0.000 0.000 0.294 232 N C 1.361 176.861 175.510 -0.016 0.000 1.276 232 N CA -0.115 52.914 53.050 -0.035 0.000 0.973 232 N CB 0.119 38.586 38.487 -0.032 0.000 1.143 232 N HN 0.493 nan 8.380 nan 0.000 0.589 233 S N -1.717 113.980 115.700 -0.006 0.000 2.400 233 S HA -0.164 4.306 4.470 0.000 0.000 0.232 233 S C 0.680 175.284 174.600 0.008 0.000 1.025 233 S CA 1.171 59.373 58.200 0.004 0.000 0.993 233 S CB -0.526 62.677 63.200 0.004 0.000 0.808 233 S HN 0.574 nan 8.310 nan 0.000 0.478 234 D N 1.589 121.992 120.400 0.004 0.000 2.363 234 D HA 0.209 4.849 4.640 0.000 0.000 0.226 234 D C 0.793 177.104 176.300 0.018 0.000 1.020 234 D CA 0.289 54.297 54.000 0.013 0.000 0.892 234 D CB -0.174 40.633 40.800 0.013 0.000 0.900 234 D HN 0.471 nan 8.370 nan 0.000 0.531 235 L N -0.816 120.412 121.223 0.008 0.000 4.351 235 L HA -0.183 4.157 4.340 0.000 0.000 0.410 235 L C 0.011 176.876 176.870 -0.009 0.000 1.150 235 L CA -0.019 54.833 54.840 0.020 0.000 0.961 235 L CB -2.151 39.943 42.059 0.058 0.000 2.130 235 L HN 0.016 nan 8.230 nan 0.000 0.787 236 V N -0.557 119.312 119.914 -0.076 0.000 2.715 236 V HA 0.714 4.834 4.120 0.000 0.000 0.310 236 V C -2.006 173.892 176.094 -0.327 0.000 1.054 236 V CA -1.834 60.337 62.300 -0.216 0.000 0.928 236 V CB 2.463 34.212 31.823 -0.124 0.000 1.007 236 V HN -0.129 nan 8.190 nan 0.000 0.437 237 P HA 0.324 nan 4.420 nan 0.000 0.269 237 P C -1.416 175.814 177.300 -0.118 0.000 1.209 237 P CA 0.352 63.210 63.100 -0.403 0.000 0.776 237 P CB 0.396 31.766 31.700 -0.550 0.000 0.876 238 D N 0.599 121.011 120.400 0.020 0.000 2.622 238 D HA 0.303 4.943 4.640 0.000 0.000 0.255 238 D C -1.113 175.102 176.300 -0.142 0.000 1.246 238 D CA -0.505 53.540 54.000 0.076 0.000 0.795 238 D CB 1.195 41.988 40.800 -0.011 0.000 1.369 238 D HN 0.069 nan 8.370 nan 0.000 0.425 239 L N 1.823 122.825 121.223 -0.368 0.000 2.380 239 L HA 0.370 4.710 4.340 0.000 0.000 0.273 239 L C 0.493 177.275 176.870 -0.147 0.000 1.138 239 L CA -0.161 54.361 54.840 -0.530 0.000 0.832 239 L CB 0.520 42.070 42.059 -0.848 0.000 1.124 239 L HN 0.310 nan 8.230 nan 0.000 0.454 240 N N 4.266 123.005 118.700 0.066 0.000 2.664 240 N HA 0.314 5.054 4.740 0.000 0.000 0.257 240 N C -2.612 173.035 175.510 0.228 0.000 1.108 240 N CA -1.437 51.684 53.050 0.117 0.000 0.822 240 N CB 1.474 40.015 38.487 0.091 0.000 1.199 240 N HN 0.290 nan 8.380 nan 0.000 0.529 241 P HA 0.054 nan 4.420 nan 0.000 0.268 241 P C -0.186 177.161 177.300 0.078 0.000 1.204 241 P CA -0.078 63.120 63.100 0.164 0.000 0.768 241 P CB 1.407 33.197 31.700 0.149 0.000 0.842 242 R N 2.184 122.709 120.500 0.040 0.000 2.250 242 R HA 0.402 4.742 4.340 0.000 0.000 0.194 242 R C 0.805 177.089 176.300 -0.025 0.000 0.927 242 R CA 0.079 56.184 56.100 0.009 0.000 1.052 242 R CB 0.499 30.807 30.300 0.014 0.000 1.055 242 R HN 0.522 nan 8.270 nan 0.000 0.537 243 I N -0.548 120.014 120.570 -0.014 0.000 2.908 243 I HA 0.223 4.393 4.170 0.000 0.000 0.300 243 I C -1.640 174.484 176.117 0.010 0.000 1.385 243 I CA -0.544 60.744 61.300 -0.020 0.000 1.004 243 I CB 2.546 40.515 38.000 -0.052 0.000 1.309 243 I HN -0.135 nan 8.210 nan 0.000 0.449 244 S N 3.293 119.000 115.700 0.012 0.000 2.538 244 S HA 0.602 5.072 4.470 0.000 0.000 0.288 244 S C -1.650 172.964 174.600 0.023 0.000 1.108 244 S CA -0.337 57.879 58.200 0.026 0.000 0.971 244 S CB 1.023 64.229 63.200 0.010 0.000 1.041 244 S HN 0.703 nan 8.310 nan 0.000 0.483 245 H N 1.326 120.357 119.070 -0.066 0.000 2.600 245 H HA 0.597 5.153 4.556 0.000 0.000 0.357 245 H C -0.867 174.349 175.328 -0.187 0.000 1.106 245 H CA -0.104 55.834 56.048 -0.184 0.000 1.193 245 H CB 1.732 31.309 29.762 -0.309 0.000 1.594 245 H HN 0.508 nan 8.280 nan 0.000 0.526 246 T N 5.962 120.041 114.554 -0.792 0.000 2.758 246 T HA 0.290 4.640 4.350 0.000 0.000 0.285 246 T C -0.607 173.791 174.700 -0.504 0.000 0.981 246 T CA -0.416 61.446 62.100 -0.397 0.000 0.965 246 T CB -0.094 68.628 68.868 -0.243 0.000 0.927 246 T HN 0.272 nan 8.240 nan 0.000 0.448 247 F N 2.668 122.613 119.950 -0.008 0.000 2.384 247 F HA 0.285 4.812 4.527 0.000 0.000 0.338 247 F C 1.379 177.211 175.800 0.054 0.000 1.103 247 F CA -0.962 57.076 58.000 0.064 0.000 1.157 247 F CB 0.583 39.636 39.000 0.088 0.000 1.167 247 F HN 0.432 nan 8.300 nan 0.000 0.529 248 N N 3.469 122.274 118.700 0.176 0.000 2.294 248 N HA -0.127 4.613 4.740 0.000 0.000 0.263 248 N C 1.419 176.905 175.510 -0.039 0.000 1.281 248 N CA 0.238 53.325 53.050 0.061 0.000 0.846 248 N CB 0.446 38.958 38.487 0.041 0.000 1.061 248 N HN 0.839 nan 8.380 nan 0.000 0.478 249 I N 4.099 124.519 120.570 -0.251 0.000 2.335 249 I HA -0.337 3.834 4.170 0.000 0.000 0.251 249 I C 1.130 177.100 176.117 -0.246 0.000 1.129 249 I CA 1.540 62.528 61.300 -0.520 0.000 1.402 249 I CB 0.032 37.444 38.000 -0.980 0.000 1.069 249 I HN 0.604 nan 8.210 nan 0.000 0.424 250 N N 0.669 119.282 118.700 -0.146 0.000 2.396 250 N HA -0.161 4.579 4.740 0.000 0.000 0.180 250 N C 1.231 176.711 175.510 -0.050 0.000 1.028 250 N CA 1.108 54.108 53.050 -0.084 0.000 0.893 250 N CB -0.030 38.423 38.487 -0.056 0.000 0.967 250 N HN 0.329 nan 8.380 nan 0.000 0.440 251 D N 0.481 120.862 120.400 -0.032 0.000 2.178 251 D HA -0.105 4.535 4.640 0.000 0.000 0.202 251 D C 0.280 176.569 176.300 -0.017 0.000 0.974 251 D CA 0.767 54.761 54.000 -0.010 0.000 0.841 251 D CB -0.367 40.446 40.800 0.022 0.000 0.953 251 D HN 0.111 nan 8.370 nan 0.000 0.478 252 N N 0.621 119.304 118.700 -0.028 0.000 2.738 252 N HA -0.208 4.532 4.740 0.000 0.000 0.249 252 N C -0.962 174.544 175.510 -0.007 0.000 1.047 252 N CA 0.215 53.253 53.050 -0.020 0.000 0.707 252 N CB -0.982 37.496 38.487 -0.015 0.000 0.937 252 N HN 0.177 nan 8.380 nan 0.000 0.545 253 R N 0.555 121.045 120.500 -0.016 0.000 2.640 253 R HA 0.172 4.512 4.340 0.000 0.000 0.270 253 R C 0.232 176.524 176.300 -0.012 0.000 1.024 253 R CA 0.254 56.333 56.100 -0.035 0.000 1.085 253 R CB 0.508 30.754 30.300 -0.089 0.000 0.963 253 R HN 0.129 nan 8.270 nan 0.000 0.426 254 K N 0.215 120.620 120.400 0.008 0.000 2.512 254 K HA 0.154 4.474 4.320 0.000 0.000 0.263 254 K C -0.268 176.364 176.600 0.054 0.000 0.966 254 K CA -0.824 55.486 56.287 0.038 0.000 0.851 254 K CB 2.027 34.577 32.500 0.083 0.000 1.395 254 K HN 0.557 nan 8.250 nan 0.000 0.440 255 S N 0.176 115.904 115.700 0.047 0.000 3.614 255 S HA -0.181 4.289 4.470 0.000 0.000 0.360 255 S C -0.008 174.609 174.600 0.027 0.000 1.023 255 S CA 0.349 58.593 58.200 0.074 0.000 1.114 255 S CB -1.565 61.747 63.200 0.187 0.000 0.907 255 S HN 0.543 nan 8.310 nan 0.000 0.470 256 c N 2.102 120.673 118.600 -0.049 0.000 2.605 256 c HA 0.674 5.244 4.570 0.000 0.000 0.404 256 c C 1.115 175.163 174.090 -0.070 0.000 1.284 256 c CA -0.480 55.793 56.329 -0.094 0.000 2.199 256 c CB 1.016 43.445 42.510 -0.134 0.000 2.647 256 c HN 0.694 nan 8.230 nan 0.000 0.604 257 S N 1.281 116.937 115.700 -0.073 0.000 2.600 257 S HA 0.784 5.254 4.470 0.000 0.000 0.300 257 S C -0.828 173.892 174.600 0.201 0.000 1.087 257 S CA -0.519 57.727 58.200 0.076 0.000 0.965 257 S CB 1.017 64.327 63.200 0.184 0.000 1.089 257 S HN 0.544 nan 8.310 nan 0.000 0.496 258 L N 1.309 122.740 121.223 0.348 0.000 2.354 258 L HA 0.927 5.268 4.340 0.000 0.000 0.269 258 L C -0.312 176.787 176.870 0.382 0.000 1.005 258 L CA -0.771 54.300 54.840 0.384 0.000 0.819 258 L CB 1.865 44.048 42.059 0.207 0.000 1.311 258 L HN 0.761 nan 8.230 nan 0.000 0.423 259 A N 2.603 125.588 122.820 0.276 0.000 2.556 259 A HA 0.890 5.210 4.320 0.000 0.000 0.294 259 A C -1.474 176.151 177.584 0.068 0.000 1.091 259 A CA -0.502 51.520 52.037 -0.025 0.000 0.704 259 A CB 1.777 20.442 19.000 -0.559 0.000 1.300 259 A HN 0.594 nan 8.150 nan 0.000 0.406 260 L N 1.000 122.221 121.223 -0.003 0.000 2.362 260 L HA 0.629 4.969 4.340 0.000 0.000 0.271 260 L C -0.920 175.864 176.870 -0.142 0.000 1.002 260 L CA -0.524 54.317 54.840 0.002 0.000 0.818 260 L CB 2.001 44.067 42.059 0.012 0.000 1.298 260 L HN 0.666 nan 8.230 nan 0.000 0.420 261 L N 3.994 125.100 121.223 -0.196 0.000 2.401 261 L HA 0.398 4.738 4.340 0.000 0.000 0.263 261 L C 0.082 176.782 176.870 -0.282 0.000 1.004 261 L CA 0.050 54.568 54.840 -0.537 0.000 0.881 261 L CB 0.544 42.243 42.059 -0.601 0.000 1.219 261 L HN 0.874 nan 8.230 nan 0.000 0.441 262 N N 1.035 119.603 118.700 -0.219 0.000 1.518 262 N HA -0.360 4.380 4.740 0.000 0.000 0.146 262 N C 0.556 175.971 175.510 -0.158 0.000 0.621 262 N CA 2.271 55.241 53.050 -0.132 0.000 1.108 262 N CB -0.741 37.683 38.487 -0.105 0.000 1.310 262 N HN 0.712 nan 8.380 nan 0.000 0.457 263 T N -2.016 112.434 114.554 -0.173 0.000 3.163 263 T HA 0.240 4.590 4.350 0.000 0.000 0.252 263 T C -0.521 174.075 174.700 -0.174 0.000 1.056 263 T CA 0.031 61.958 62.100 -0.288 0.000 0.947 263 T CB 0.006 68.623 68.868 -0.417 0.000 1.016 263 T HN 0.213 nan 8.240 nan 0.000 0.554 264 D N 1.403 121.764 120.400 -0.064 0.000 2.225 264 D HA 0.487 5.127 4.640 0.000 0.000 0.249 264 D C -0.565 175.781 176.300 0.078 0.000 1.052 264 D CA -0.462 53.549 54.000 0.019 0.000 0.909 264 D CB 2.144 42.997 40.800 0.088 0.000 1.186 264 D HN 0.044 nan 8.370 nan 0.000 0.431 265 V N 2.741 122.695 119.914 0.067 0.000 2.398 265 V HA 0.220 4.340 4.120 0.000 0.000 0.286 265 V C -0.794 175.370 176.094 0.116 0.000 1.026 265 V CA -0.706 61.669 62.300 0.126 0.000 0.868 265 V CB 0.718 32.590 31.823 0.081 0.000 0.982 265 V HN 0.369 nan 8.190 nan 0.000 0.443 266 Y N 3.353 123.714 120.300 0.102 0.000 2.328 266 Y HA 0.535 5.085 4.550 0.000 0.000 0.337 266 Y C 0.318 176.379 175.900 0.269 0.000 1.008 266 Y CA -0.373 57.843 58.100 0.195 0.000 1.129 266 Y CB 1.567 40.188 38.460 0.268 0.000 1.185 266 Y HN 0.603 nan 8.280 nan 0.000 0.476 267 Q N 4.018 123.925 119.800 0.178 0.000 2.325 267 Q HA 0.551 4.891 4.340 0.000 0.000 0.270 267 Q C -2.137 173.762 176.000 -0.169 0.000 1.020 267 Q CA -1.010 54.803 55.803 0.017 0.000 0.785 267 Q CB 1.445 30.106 28.738 -0.129 0.000 1.259 267 Q HN 0.729 nan 8.270 nan 0.000 0.452 268 L N 4.483 125.453 121.223 -0.422 0.000 2.313 268 L HA 0.628 4.968 4.340 0.000 0.000 0.283 268 L C -1.534 175.108 176.870 -0.379 0.000 1.013 268 L CA -0.037 54.461 54.840 -0.569 0.000 0.816 268 L CB 1.355 42.657 42.059 -1.263 0.000 1.236 268 L HN 0.878 nan 8.230 nan 0.000 0.419 269 c N 1.634 120.080 118.600 -0.256 0.000 3.080 269 c HA 0.768 5.338 4.570 0.000 0.000 0.307 269 c C 0.024 174.040 174.090 -0.122 0.000 1.311 269 c CA -0.829 55.400 56.329 -0.166 0.000 1.533 269 c CB 2.083 44.498 42.510 -0.158 0.000 1.970 269 c HN 0.794 nan 8.230 nan 0.000 0.467 270 S N 0.199 115.868 115.700 -0.052 0.000 2.608 270 S HA 0.743 5.213 4.470 0.000 0.000 0.291 270 S C -0.102 174.489 174.600 -0.014 0.000 1.146 270 S CA -0.126 58.039 58.200 -0.058 0.000 1.043 270 S CB 0.847 64.030 63.200 -0.028 0.000 1.037 270 S HN 0.960 nan 8.310 nan 0.000 0.520 271 T N 2.138 116.674 114.554 -0.030 0.000 3.331 271 T HA 0.481 4.831 4.350 0.000 0.000 0.381 271 T C -2.758 171.946 174.700 0.006 0.000 1.656 271 T CA -1.583 60.513 62.100 -0.006 0.000 1.453 271 T CB 0.612 69.468 68.868 -0.021 0.000 1.066 271 T HN 0.465 nan 8.240 nan 0.000 0.655 272 P HA 0.297 nan 4.420 nan 0.000 0.271 272 P C 0.004 177.332 177.300 0.046 0.000 1.216 272 P CA -0.431 62.711 63.100 0.069 0.000 0.776 272 P CB 1.386 33.198 31.700 0.187 0.000 0.881 273 K N 0.749 121.166 120.400 0.029 0.000 2.355 273 K HA 0.200 4.520 4.320 0.000 0.000 0.198 273 K C 0.613 177.230 176.600 0.029 0.000 1.039 273 K CA 0.095 56.394 56.287 0.020 0.000 1.075 273 K CB 0.518 33.020 32.500 0.003 0.000 0.870 273 K HN 0.422 nan 8.250 nan 0.000 0.540 274 V N -0.841 119.101 119.914 0.046 0.000 3.130 274 V HA 0.342 4.462 4.120 0.000 0.000 0.310 274 V C -0.999 175.144 176.094 0.082 0.000 1.158 274 V CA -1.476 60.855 62.300 0.052 0.000 1.029 274 V CB 1.669 33.516 31.823 0.040 0.000 1.057 274 V HN 0.120 nan 8.190 nan 0.000 0.436 275 D N -0.022 120.424 120.400 0.077 0.000 2.369 275 D HA 0.080 4.720 4.640 0.000 0.000 0.241 275 D C 0.914 177.300 176.300 0.144 0.000 1.271 275 D CA 0.428 54.488 54.000 0.100 0.000 0.942 275 D CB 0.616 41.464 40.800 0.080 0.000 1.129 275 D HN 0.833 nan 8.370 nan 0.000 0.476 276 E N -0.602 119.708 120.200 0.184 0.000 2.077 276 E HA -0.235 4.115 4.350 0.000 0.000 0.193 276 E C 1.994 178.812 176.600 0.362 0.000 0.989 276 E CA 0.892 57.463 56.400 0.286 0.000 0.800 276 E CB 0.112 30.009 29.700 0.329 0.000 0.746 276 E HN 0.374 nan 8.360 nan 0.000 0.452 277 R N -0.080 120.544 120.500 0.206 0.000 2.081 277 R HA -0.071 4.269 4.340 0.000 0.000 0.235 277 R C 2.588 178.954 176.300 0.110 0.000 1.131 277 R CA 1.427 57.573 56.100 0.076 0.000 0.960 277 R CB -0.178 29.915 30.300 -0.344 0.000 0.856 277 R HN 0.070 nan 8.270 nan 0.000 0.436 278 S N 0.891 116.634 115.700 0.072 0.000 2.368 278 S HA -0.169 4.301 4.470 0.000 0.000 0.225 278 S C 1.479 176.126 174.600 0.077 0.000 1.030 278 S CA 1.475 59.708 58.200 0.055 0.000 0.999 278 S CB -0.308 62.914 63.200 0.035 0.000 0.844 278 S HN 0.323 nan 8.310 nan 0.000 0.459 279 D N 0.463 120.933 120.400 0.116 0.000 2.104 279 D HA -0.132 4.508 4.640 0.000 0.000 0.194 279 D C 1.558 177.854 176.300 -0.007 0.000 0.994 279 D CA 1.302 55.333 54.000 0.051 0.000 0.830 279 D CB -0.279 40.581 40.800 0.100 0.000 0.959 279 D HN 0.441 nan 8.370 nan 0.000 0.452 280 Y N 0.349 120.656 120.300 0.011 0.000 2.421 280 Y HA 0.087 4.637 4.550 0.000 0.000 0.292 280 Y C 2.383 178.283 175.900 0.000 0.000 1.136 280 Y CA 0.944 59.037 58.100 -0.011 0.000 1.255 280 Y CB -0.417 38.059 38.460 0.026 0.000 0.991 280 Y HN 0.034 nan 8.280 nan 0.000 0.552 281 A N -0.407 122.495 122.820 0.137 0.000 2.014 281 A HA -0.030 4.290 4.320 0.000 0.000 0.218 281 A C 1.348 178.940 177.584 0.013 0.000 1.163 281 A CA 0.826 52.903 52.037 0.067 0.000 0.652 281 A CB -0.697 18.328 19.000 0.042 0.000 0.808 281 A HN 0.285 nan 8.150 nan 0.000 0.449 282 S N 0.382 116.074 115.700 -0.013 0.000 2.457 282 S HA 0.580 5.050 4.470 0.000 0.000 0.289 282 S C -2.975 171.573 174.600 -0.086 0.000 1.163 282 S CA -1.703 56.471 58.200 -0.044 0.000 1.078 282 S CB 1.204 64.379 63.200 -0.042 0.000 0.987 282 S HN 0.037 nan 8.310 nan 0.000 0.482 283 P HA 0.476 nan 4.420 nan 0.000 0.272 283 P C 0.518 177.728 177.300 -0.151 0.000 1.230 283 P CA 0.919 63.937 63.100 -0.136 0.000 0.788 283 P CB 0.207 31.840 31.700 -0.111 0.000 0.949 284 G N 1.136 109.812 108.800 -0.206 0.000 2.777 284 G HA2 -0.082 3.879 3.960 0.000 0.000 0.686 284 G HA3 -0.082 3.879 3.960 0.000 0.000 0.686 284 G C -0.372 174.408 174.900 -0.201 0.000 1.177 284 G CA -0.367 44.611 45.100 -0.204 0.000 0.775 284 G HN 0.681 nan 8.290 nan 0.000 0.613 285 I N -1.476 118.974 120.570 -0.201 0.000 2.934 285 I HA 0.814 4.984 4.170 0.000 0.000 0.315 285 I C 0.282 176.293 176.117 -0.177 0.000 0.997 285 I CA -1.155 60.015 61.300 -0.216 0.000 1.184 285 I CB 1.196 39.073 38.000 -0.205 0.000 1.400 285 I HN 0.458 nan 8.210 nan 0.000 0.549 286 E N 1.997 122.056 120.200 -0.235 0.000 2.374 286 E HA 0.157 4.507 4.350 0.000 0.000 0.260 286 E C -0.874 175.632 176.600 -0.157 0.000 1.101 286 E CA -0.358 55.941 56.400 -0.169 0.000 0.907 286 E CB 0.539 30.139 29.700 -0.168 0.000 1.014 286 E HN 0.513 nan 8.360 nan 0.000 0.427 287 D N 0.979 121.324 120.400 -0.091 0.000 2.478 287 D HA 0.042 4.682 4.640 0.000 0.000 0.234 287 D C 0.048 176.299 176.300 -0.081 0.000 1.154 287 D CA 0.686 54.651 54.000 -0.058 0.000 0.874 287 D CB 0.427 41.206 40.800 -0.035 0.000 1.198 287 D HN 0.227 nan 8.370 nan 0.000 0.455 288 I N 1.280 121.829 120.570 -0.036 0.000 2.474 288 I HA 0.269 4.439 4.170 0.000 0.000 0.294 288 I C -0.460 175.693 176.117 0.060 0.000 1.005 288 I CA -0.907 60.358 61.300 -0.058 0.000 1.113 288 I CB 1.944 39.858 38.000 -0.142 0.000 1.289 288 I HN -0.069 nan 8.210 nan 0.000 0.436 289 V N 6.506 126.422 119.914 0.002 0.000 2.604 289 V HA 0.436 4.556 4.120 0.000 0.000 0.305 289 V C -0.670 175.426 176.094 0.004 0.000 1.043 289 V CA -0.721 61.600 62.300 0.035 0.000 0.888 289 V CB 2.314 34.112 31.823 -0.041 0.000 0.995 289 V HN 0.407 nan 8.190 nan 0.000 0.429 290 L N 4.496 125.778 121.223 0.097 0.000 2.325 290 L HA 0.673 5.013 4.340 0.000 0.000 0.281 290 L C -0.770 176.097 176.870 -0.005 0.000 1.004 290 L CA 0.162 55.038 54.840 0.060 0.000 0.823 290 L CB 1.563 43.767 42.059 0.242 0.000 1.236 290 L HN 0.590 nan 8.230 nan 0.000 0.415 291 D N 6.528 126.877 120.400 -0.085 0.000 2.256 291 D HA 0.467 5.107 4.640 0.000 0.000 0.246 291 D C -0.510 175.711 176.300 -0.132 0.000 1.042 291 D CA 0.029 53.982 54.000 -0.078 0.000 0.841 291 D CB 2.472 43.191 40.800 -0.136 0.000 1.223 291 D HN 0.426 nan 8.370 nan 0.000 0.470 292 I N 1.530 121.995 120.570 -0.175 0.000 2.418 292 I HA 0.244 4.414 4.170 0.000 0.000 0.287 292 I C -0.524 175.485 176.117 -0.181 0.000 1.008 292 I CA -0.967 60.108 61.300 -0.374 0.000 1.104 292 I CB 2.065 39.750 38.000 -0.524 0.000 1.264 292 I HN -0.074 nan 8.210 nan 0.000 0.438 293 V N 6.173 126.012 119.914 -0.126 0.000 2.409 293 V HA 0.321 4.442 4.120 0.000 0.000 0.291 293 V C 0.221 176.296 176.094 -0.032 0.000 1.020 293 V CA -0.731 61.538 62.300 -0.052 0.000 0.848 293 V CB 1.522 33.359 31.823 0.023 0.000 0.990 293 V HN 0.697 nan 8.190 nan 0.000 0.430 294 N N 1.670 120.354 118.700 -0.027 0.000 2.483 294 N HA 0.158 4.898 4.740 0.000 0.000 0.269 294 N C 0.252 175.821 175.510 0.098 0.000 1.209 294 N CA -0.467 52.596 53.050 0.022 0.000 0.969 294 N CB 1.163 39.651 38.487 0.001 0.000 1.173 294 N HN 0.694 nan 8.380 nan 0.000 0.475 295 Y N 1.462 121.731 120.300 -0.052 0.000 2.352 295 Y HA -0.144 4.406 4.550 0.000 0.000 0.292 295 Y C 1.784 177.654 175.900 -0.050 0.000 1.136 295 Y CA 1.295 59.364 58.100 -0.053 0.000 1.227 295 Y CB -0.313 38.117 38.460 -0.050 0.000 0.991 295 Y HN 0.609 nan 8.280 nan 0.000 0.545 296 D N -1.813 118.585 120.400 -0.003 0.000 2.371 296 D HA 0.044 4.684 4.640 0.000 0.000 0.221 296 D C 1.893 178.139 176.300 -0.090 0.000 0.986 296 D CA 1.112 55.067 54.000 -0.076 0.000 0.899 296 D CB -0.494 40.283 40.800 -0.038 0.000 0.902 296 D HN 0.369 nan 8.370 nan 0.000 0.530 297 G N -0.311 108.444 108.800 -0.075 0.000 2.194 297 G HA2 -0.253 3.707 3.960 0.000 0.000 0.236 297 G HA3 -0.253 3.707 3.960 0.000 0.000 0.236 297 G C 0.323 175.155 174.900 -0.113 0.000 0.987 297 G CA 0.264 45.308 45.100 -0.093 0.000 0.635 297 G HN 0.807 nan 8.290 nan 0.000 0.520 298 S N 0.099 115.747 115.700 -0.087 0.000 2.565 298 S HA 0.736 5.206 4.470 0.000 0.000 0.276 298 S C 0.079 174.608 174.600 -0.118 0.000 1.326 298 S CA -0.366 57.776 58.200 -0.096 0.000 1.045 298 S CB 1.948 65.110 63.200 -0.063 0.000 0.918 298 S HN 0.574 nan 8.310 nan 0.000 0.505 299 I N 1.777 122.263 120.570 -0.141 0.000 2.509 299 I HA 0.432 4.602 4.170 0.000 0.000 0.293 299 I C -0.198 175.875 176.117 -0.074 0.000 1.020 299 I CA -0.498 60.725 61.300 -0.129 0.000 1.088 299 I CB 2.275 40.138 38.000 -0.229 0.000 1.267 299 I HN 0.729 nan 8.210 nan 0.000 0.430 300 S N 3.952 119.617 115.700 -0.058 0.000 2.552 300 S HA 0.576 5.047 4.470 0.000 0.000 0.314 300 S C -0.644 173.940 174.600 -0.027 0.000 1.099 300 S CA -0.296 57.877 58.200 -0.045 0.000 1.070 300 S CB 1.124 64.290 63.200 -0.057 0.000 0.998 300 S HN 0.583 nan 8.310 nan 0.000 0.474 301 T N 4.340 118.889 114.554 -0.009 0.000 2.797 301 T HA 0.599 4.949 4.350 0.000 0.000 0.279 301 T C -0.806 173.865 174.700 -0.049 0.000 0.991 301 T CA -0.426 61.672 62.100 -0.002 0.000 0.979 301 T CB 1.566 70.460 68.868 0.044 0.000 0.943 301 T HN 0.624 nan 8.240 nan 0.000 0.444 302 T N 3.183 117.698 114.554 -0.065 0.000 2.841 302 T HA 0.464 4.814 4.350 0.000 0.000 0.285 302 T C -0.269 174.277 174.700 -0.256 0.000 0.991 302 T CA -0.771 61.202 62.100 -0.212 0.000 0.966 302 T CB 1.545 70.235 68.868 -0.296 0.000 0.962 302 T HN 0.446 nan 8.240 nan 0.000 0.438 303 R N 2.475 122.785 120.500 -0.317 0.000 2.312 303 R HA 0.543 4.884 4.340 0.000 0.000 0.311 303 R C -1.451 174.614 176.300 -0.392 0.000 1.004 303 R CA -0.500 55.469 56.100 -0.219 0.000 0.902 303 R CB 0.398 30.617 30.300 -0.133 0.000 1.073 303 R HN 0.488 nan 8.270 nan 0.000 0.457 304 F N 4.041 123.946 119.950 -0.075 0.000 2.403 304 F HA 0.405 4.932 4.527 0.000 0.000 0.355 304 F C 0.213 175.968 175.800 -0.075 0.000 1.119 304 F CA -0.699 57.254 58.000 -0.079 0.000 1.007 304 F CB 1.628 40.563 39.000 -0.108 0.000 1.194 304 F HN 0.293 nan 8.300 nan 0.000 0.443 305 K N 1.114 121.563 120.400 0.082 0.000 2.098 305 K HA 0.165 4.485 4.320 0.000 0.000 0.244 305 K C 0.918 177.570 176.600 0.087 0.000 1.014 305 K CA -0.580 55.736 56.287 0.048 0.000 0.917 305 K CB 0.837 33.344 32.500 0.011 0.000 1.072 305 K HN 0.504 nan 8.250 nan 0.000 0.477 306 N N 1.182 119.924 118.700 0.071 0.000 2.060 306 N HA -0.227 4.514 4.740 0.000 0.000 0.195 306 N C 1.008 176.639 175.510 0.200 0.000 1.028 306 N CA 1.832 54.966 53.050 0.141 0.000 0.861 306 N CB -0.013 38.484 38.487 0.016 0.000 1.029 306 N HN 0.420 nan 8.380 nan 0.000 0.428 307 N N -0.038 118.721 118.700 0.098 0.000 2.512 307 N HA -0.041 4.699 4.740 0.000 0.000 0.183 307 N C 0.454 176.015 175.510 0.085 0.000 1.073 307 N CA 0.548 53.649 53.050 0.084 0.000 0.911 307 N CB -0.386 38.123 38.487 0.036 0.000 0.964 307 N HN 0.490 nan 8.380 nan 0.000 0.447 308 N N -0.340 118.417 118.700 0.095 0.000 2.412 308 N HA 0.172 4.912 4.740 0.000 0.000 0.184 308 N C -0.232 175.346 175.510 0.114 0.000 1.101 308 N CA 0.094 53.208 53.050 0.107 0.000 0.881 308 N CB 0.582 39.154 38.487 0.141 0.000 0.969 308 N HN 0.135 nan 8.380 nan 0.000 0.459 309 I N -0.045 120.541 120.570 0.027 0.000 2.562 309 I HA 0.189 4.359 4.170 0.000 0.000 0.301 309 I C -0.305 175.638 176.117 -0.289 0.000 1.003 309 I CA -0.651 60.499 61.300 -0.249 0.000 1.127 309 I CB 2.003 39.609 38.000 -0.656 0.000 1.304 309 I HN -0.163 nan 8.210 nan 0.000 0.446 310 S N 5.339 120.814 115.700 -0.376 0.000 2.399 310 S HA 0.452 4.922 4.470 0.000 0.000 0.301 310 S C -0.578 173.742 174.600 -0.466 0.000 1.093 310 S CA -0.424 57.605 58.200 -0.286 0.000 1.077 310 S CB -0.255 62.810 63.200 -0.226 0.000 0.980 310 S HN 0.206 nan 8.310 nan 0.000 0.494 311 F N 2.524 122.335 119.950 -0.231 0.000 2.404 311 F HA 0.247 4.775 4.527 0.000 0.000 0.339 311 F C 1.611 177.271 175.800 -0.234 0.000 1.105 311 F CA -1.182 56.675 58.000 -0.239 0.000 1.087 311 F CB 0.859 39.793 39.000 -0.109 0.000 1.143 311 F HN 0.482 nan 8.300 nan 0.000 0.491 312 D N 0.517 120.857 120.400 -0.100 0.000 2.264 312 D HA -0.117 4.523 4.640 0.000 0.000 0.208 312 D C -0.024 176.314 176.300 0.065 0.000 0.966 312 D CA 0.904 54.848 54.000 -0.094 0.000 0.864 312 D CB -0.056 40.686 40.800 -0.097 0.000 0.933 312 D HN 0.727 nan 8.370 nan 0.000 0.499 313 Q N -1.438 118.449 119.800 0.146 0.000 2.578 313 Q HA 0.438 4.778 4.340 0.000 0.000 0.284 313 Q C -3.259 172.765 176.000 0.041 0.000 0.960 313 Q CA -1.828 54.019 55.803 0.074 0.000 0.809 313 Q CB 1.841 30.596 28.738 0.028 0.000 1.462 313 Q HN -0.159 nan 8.270 nan 0.000 0.392 314 P HA 0.174 nan 4.420 nan 0.000 0.274 314 P C -1.408 175.645 177.300 -0.411 0.000 1.231 314 P CA 0.021 62.905 63.100 -0.360 0.000 0.790 314 P CB 0.488 31.959 31.700 -0.381 0.000 0.951 315 Y N -0.326 119.567 120.300 -0.677 0.000 2.485 315 Y HA 0.468 5.018 4.550 0.000 0.000 0.345 315 Y C 1.320 176.946 175.900 -0.458 0.000 0.998 315 Y CA -0.621 57.184 58.100 -0.492 0.000 1.059 315 Y CB 1.899 40.103 38.460 -0.426 0.000 1.234 315 Y HN 0.428 nan 8.280 nan 0.000 0.461 316 A N 1.702 124.358 122.820 -0.273 0.000 2.095 316 A HA 0.662 4.982 4.320 0.000 0.000 0.212 316 A C 0.450 177.815 177.584 -0.364 0.000 1.162 316 A CA 0.892 52.762 52.037 -0.277 0.000 0.753 316 A CB 0.009 18.870 19.000 -0.231 0.000 0.840 316 A HN 0.727 nan 8.150 nan 0.000 0.468 317 A N -0.899 121.661 122.820 -0.433 0.000 2.566 317 A HA 0.629 4.949 4.320 0.000 0.000 0.297 317 A C -1.705 175.647 177.584 -0.387 0.000 1.059 317 A CA -0.337 51.342 52.037 -0.596 0.000 0.691 317 A CB 1.060 19.280 19.000 -1.299 0.000 1.282 317 A HN 1.017 nan 8.150 nan 0.000 0.401 318 L N 1.668 122.589 121.223 -0.502 0.000 2.562 318 L HA 0.800 5.140 4.340 0.000 0.000 0.266 318 L C -2.195 174.289 176.870 -0.642 0.000 0.949 318 L CA -0.173 54.423 54.840 -0.407 0.000 0.879 318 L CB 1.421 43.263 42.059 -0.361 0.000 1.278 318 L HN 0.683 nan 8.230 nan 0.000 0.404 319 Y N 4.281 124.382 120.300 -0.333 0.000 2.512 319 Y HA 0.684 5.234 4.550 0.000 0.000 0.348 319 Y C -2.329 173.514 175.900 -0.095 0.000 0.990 319 Y CA -2.045 55.914 58.100 -0.235 0.000 1.033 319 Y CB 2.165 40.449 38.460 -0.293 0.000 1.259 319 Y HN 0.484 nan 8.280 nan 0.000 0.461 320 P HA 0.003 nan 4.420 nan 0.000 0.269 320 P C 0.335 177.818 177.300 0.306 0.000 1.215 320 P CA 0.122 63.272 63.100 0.083 0.000 0.780 320 P CB 0.719 32.375 31.700 -0.073 0.000 0.898 321 S N 0.472 116.372 115.700 0.333 0.000 2.607 321 S HA -0.021 4.449 4.470 0.000 0.000 0.224 321 S C 1.225 175.985 174.600 0.266 0.000 0.969 321 S CA 0.641 59.073 58.200 0.387 0.000 0.927 321 S CB -0.989 62.416 63.200 0.341 0.000 0.772 321 S HN 0.284 nan 8.310 nan 0.000 0.533 322 V N -0.546 119.470 119.914 0.170 0.000 0.473 322 V HA -0.273 3.847 4.120 0.000 0.000 0.092 322 V C 1.583 177.677 176.094 -0.000 0.000 2.433 322 V CA 1.617 63.920 62.300 0.005 0.000 3.661 322 V CB -2.362 29.383 31.823 -0.129 0.000 0.941 322 V HN 0.873 nan 8.190 nan 0.000 0.987 323 G N 3.308 112.163 108.800 0.092 0.000 2.614 323 G HA2 0.410 4.370 3.960 0.000 0.000 0.239 323 G HA3 0.410 4.370 3.960 0.000 0.000 0.239 323 G C -1.885 173.172 174.900 0.261 0.000 1.240 323 G CA 0.257 45.508 45.100 0.253 0.000 0.842 323 G HN 0.579 nan 8.290 nan 0.000 0.584 324 P HA 0.210 nan 4.420 nan 0.000 0.272 324 P C 0.463 177.878 177.300 0.191 0.000 1.230 324 P CA 0.026 63.266 63.100 0.234 0.000 0.788 324 P CB 1.259 33.073 31.700 0.190 0.000 0.949 325 G N 0.528 109.373 108.800 0.075 0.000 2.795 325 G HA2 0.747 4.707 3.960 0.000 0.000 0.267 325 G HA3 0.747 4.707 3.960 0.000 0.000 0.267 325 G C -0.274 174.525 174.900 -0.168 0.000 1.362 325 G CA -0.997 44.013 45.100 -0.151 0.000 1.048 325 G HN 0.651 nan 8.290 nan 0.000 0.547 326 I N -4.079 116.360 120.570 -0.218 0.000 3.264 326 I HA 0.676 4.846 4.170 0.000 0.000 0.315 326 I C -1.831 174.265 176.117 -0.035 0.000 1.154 326 I CA -1.370 59.882 61.300 -0.080 0.000 0.962 326 I CB 2.607 40.587 38.000 -0.032 0.000 1.265 326 I HN 0.370 nan 8.210 nan 0.000 0.463 327 Y N 2.721 122.969 120.300 -0.086 0.000 2.388 327 Y HA 0.588 5.138 4.550 0.000 0.000 0.328 327 Y C -1.991 173.944 175.900 0.058 0.000 0.963 327 Y CA -1.349 56.704 58.100 -0.078 0.000 1.240 327 Y CB 0.961 39.367 38.460 -0.091 0.000 1.118 327 Y HN 0.541 nan 8.280 nan 0.000 0.484 328 Y N 5.636 125.730 120.300 -0.343 0.000 2.346 328 Y HA 0.367 4.917 4.550 0.000 0.000 0.332 328 Y C -0.068 175.628 175.900 -0.340 0.000 0.985 328 Y CA -1.719 56.198 58.100 -0.304 0.000 1.112 328 Y CB 1.122 39.496 38.460 -0.144 0.000 1.170 328 Y HN 0.681 nan 8.280 nan 0.000 0.447 329 K N 4.829 124.749 120.400 -0.801 0.000 3.278 329 K HA -0.241 4.079 4.320 0.000 0.000 0.270 329 K C 0.929 177.280 176.600 -0.414 0.000 0.955 329 K CA 1.098 57.007 56.287 -0.630 0.000 0.723 329 K CB -1.528 30.535 32.500 -0.728 0.000 1.382 329 K HN 1.342 nan 8.250 nan 0.000 0.461 330 G N -0.718 107.770 108.800 -0.520 0.000 2.184 330 G HA2 -0.329 3.631 3.960 0.000 0.000 0.264 330 G HA3 -0.329 3.631 3.960 0.000 0.000 0.264 330 G C -0.045 174.828 174.900 -0.045 0.000 0.975 330 G CA 0.856 45.802 45.100 -0.257 0.000 0.642 330 G HN 0.266 nan 8.290 nan 0.000 0.536 331 K N 0.055 120.392 120.400 -0.105 0.000 2.267 331 K HA 0.645 4.965 4.320 0.000 0.000 0.246 331 K C -0.141 176.510 176.600 0.086 0.000 0.954 331 K CA -1.007 55.310 56.287 0.050 0.000 0.824 331 K CB 1.981 34.518 32.500 0.063 0.000 1.167 331 K HN 0.056 nan 8.250 nan 0.000 0.431 332 I N 3.350 123.916 120.570 -0.008 0.000 2.342 332 I HA 0.329 4.499 4.170 0.000 0.000 0.291 332 I C 0.132 176.144 176.117 -0.175 0.000 1.010 332 I CA -0.532 60.654 61.300 -0.191 0.000 1.308 332 I CB 0.514 38.178 38.000 -0.559 0.000 1.400 332 I HN 0.409 nan 8.210 nan 0.000 0.488 333 I N 6.895 127.317 120.570 -0.247 0.000 2.447 333 I HA 0.344 4.514 4.170 0.000 0.000 0.287 333 I C -0.726 175.222 176.117 -0.281 0.000 1.023 333 I CA -0.443 60.756 61.300 -0.168 0.000 1.083 333 I CB 1.685 39.636 38.000 -0.082 0.000 1.245 333 I HN 0.258 nan 8.210 nan 0.000 0.434 334 F N 5.529 125.470 119.950 -0.014 0.000 2.470 334 F HA 0.517 5.044 4.527 0.000 0.000 0.329 334 F C -0.087 175.723 175.800 0.016 0.000 1.072 334 F CA -0.885 57.122 58.000 0.012 0.000 0.989 334 F CB 1.712 40.715 39.000 0.005 0.000 1.193 334 F HN 0.237 nan 8.300 nan 0.000 0.481 335 L N 1.787 123.181 121.223 0.286 0.000 2.334 335 L HA 0.824 5.164 4.340 0.000 0.000 0.277 335 L C -0.104 176.914 176.870 0.247 0.000 1.075 335 L CA 0.217 55.186 54.840 0.215 0.000 0.804 335 L CB 0.964 43.151 42.059 0.213 0.000 1.174 335 L HN 0.643 nan 8.230 nan 0.000 0.438 336 G N 2.897 111.825 108.800 0.214 0.000 2.730 336 G HA2 0.647 4.607 3.960 0.000 0.000 0.289 336 G HA3 0.647 4.607 3.960 0.000 0.000 0.289 336 G C -1.979 173.131 174.900 0.350 0.000 1.341 336 G CA -0.305 44.929 45.100 0.224 0.000 0.932 336 G HN 0.856 nan 8.290 nan 0.000 0.481 337 Y N -2.362 118.032 120.300 0.158 0.000 2.624 337 Y HA 0.805 5.355 4.550 0.000 0.000 0.334 337 Y C 0.128 176.162 175.900 0.224 0.000 1.155 337 Y CA -0.444 57.772 58.100 0.192 0.000 1.046 337 Y CB 1.450 40.030 38.460 0.199 0.000 1.316 337 Y HN 1.493 nan 8.280 nan 0.000 0.457 338 G N -0.021 108.849 108.800 0.118 0.000 2.452 338 G HA2 0.470 4.430 3.960 0.000 0.000 0.224 338 G HA3 0.470 4.430 3.960 0.000 0.000 0.224 338 G C -1.324 173.629 174.900 0.089 0.000 1.208 338 G CA -0.294 44.804 45.100 -0.003 0.000 0.946 338 G HN 1.416 nan 8.290 nan 0.000 0.481 339 G N -0.230 108.525 108.800 -0.075 0.000 2.666 339 G HA2 0.630 4.590 3.960 0.000 0.000 0.303 339 G HA3 0.630 4.590 3.960 0.000 0.000 0.303 339 G C -0.233 174.467 174.900 -0.333 0.000 1.412 339 G CA -0.628 44.425 45.100 -0.079 0.000 0.979 339 G HN 0.602 nan 8.290 nan 0.000 0.507 340 L N 1.274 122.229 121.223 -0.446 0.000 2.506 340 L HA 0.065 4.405 4.340 0.000 0.000 0.281 340 L C 1.837 178.453 176.870 -0.423 0.000 1.228 340 L CA -0.014 54.453 54.840 -0.622 0.000 0.850 340 L CB 1.125 42.917 42.059 -0.446 0.000 1.110 340 L HN 0.830 nan 8.230 nan 0.000 0.496 341 E N 1.143 121.039 120.200 -0.507 0.000 2.072 341 E HA -0.108 4.242 4.350 0.000 0.000 0.190 341 E C 0.100 176.479 176.600 -0.369 0.000 0.982 341 E CA 0.557 56.682 56.400 -0.459 0.000 0.803 341 E CB 0.312 29.632 29.700 -0.632 0.000 0.755 341 E HN 0.500 nan 8.360 nan 0.000 0.453 342 H N 0.909 119.887 119.070 -0.154 0.000 2.580 342 H HA 0.145 4.701 4.556 0.000 0.000 0.322 342 H C -2.003 173.256 175.328 -0.115 0.000 1.082 342 H CA -2.875 53.104 56.048 -0.116 0.000 1.383 342 H CB 0.779 30.483 29.762 -0.098 0.000 1.450 342 H HN 0.152 nan 8.280 nan 0.000 0.505 343 P HA -0.034 nan 4.420 nan 0.000 0.235 343 P C 0.161 177.437 177.300 -0.041 0.000 1.670 343 P CA -0.055 63.012 63.100 -0.055 0.000 1.017 343 P CB -0.556 31.106 31.700 -0.063 0.000 1.945 344 I N 1.821 122.376 120.570 -0.025 0.000 2.872 344 I HA -0.018 4.152 4.170 0.000 0.000 0.291 344 I C 0.975 177.093 176.117 0.000 0.000 1.216 344 I CA 0.697 61.994 61.300 -0.005 0.000 1.424 344 I CB -0.329 37.669 38.000 -0.003 0.000 1.351 344 I HN 0.221 nan 8.210 nan 0.000 0.592 345 N N 5.725 124.436 118.700 0.018 0.000 2.531 345 N HA 0.396 5.136 4.740 0.000 0.000 0.268 345 N C -0.658 174.880 175.510 0.046 0.000 1.023 345 N CA -0.390 52.684 53.050 0.039 0.000 0.896 345 N CB 2.142 40.649 38.487 0.033 0.000 1.233 345 N HN 0.573 nan 8.380 nan 0.000 0.512 346 E N 0.535 120.772 120.200 0.062 0.000 2.423 346 E HA 0.326 4.676 4.350 0.000 0.000 0.269 346 E C -0.822 175.820 176.600 0.070 0.000 0.948 346 E CA -0.755 55.679 56.400 0.057 0.000 0.802 346 E CB 2.130 31.863 29.700 0.055 0.000 1.339 346 E HN 0.302 nan 8.360 nan 0.000 0.445 347 N N 1.405 120.141 118.700 0.060 0.000 2.469 347 N HA 0.139 4.879 4.740 0.000 0.000 0.239 347 N C -0.137 175.417 175.510 0.073 0.000 1.053 347 N CA -0.402 52.687 53.050 0.065 0.000 0.937 347 N CB 0.797 39.314 38.487 0.050 0.000 1.163 347 N HN 0.204 nan 8.380 nan 0.000 0.509 348 V N 1.597 121.569 119.914 0.098 0.000 3.237 348 V HA 0.211 4.331 4.120 0.000 0.000 0.305 348 V C 0.871 177.024 176.094 0.099 0.000 1.096 348 V CA -0.815 61.550 62.300 0.108 0.000 1.130 348 V CB 0.660 32.582 31.823 0.166 0.000 1.048 348 V HN 0.506 nan 8.190 nan 0.000 0.484 349 I N 2.171 122.767 120.570 0.043 0.000 2.775 349 I HA 0.325 4.495 4.170 0.000 0.000 0.290 349 I C 0.054 176.283 176.117 0.185 0.000 1.203 349 I CA 0.711 62.005 61.300 -0.011 0.000 1.433 349 I CB 0.106 37.919 38.000 -0.311 0.000 1.354 349 I HN 1.030 nan 8.210 nan 0.000 0.579 350 c N 7.129 125.861 118.600 0.220 0.000 3.239 350 c HA 0.593 5.163 4.570 0.000 0.000 0.329 350 c C -1.295 172.945 174.090 0.249 0.000 1.252 350 c CA -0.579 55.925 56.329 0.290 0.000 1.323 350 c CB 1.648 44.236 42.510 0.129 0.000 1.663 350 c HN 0.877 nan 8.230 nan 0.000 0.487 351 N N 0.918 119.758 118.700 0.234 0.000 2.542 351 N HA 0.369 5.109 4.740 0.000 0.000 0.288 351 N C -0.024 175.517 175.510 0.052 0.000 1.115 351 N CA 0.162 53.321 53.050 0.181 0.000 0.924 351 N CB 1.816 40.485 38.487 0.303 0.000 1.526 351 N HN 0.826 nan 8.380 nan 0.000 0.515 352 T N -1.501 113.057 114.554 0.008 0.000 3.084 352 T HA 0.187 4.537 4.350 0.000 0.000 0.270 352 T C 0.294 174.985 174.700 -0.016 0.000 1.008 352 T CA -0.108 61.964 62.100 -0.046 0.000 0.900 352 T CB -0.355 68.474 68.868 -0.065 0.000 1.084 352 T HN 0.300 nan 8.240 nan 0.000 0.538 353 T N 2.672 117.237 114.554 0.018 0.000 2.908 353 T HA 0.410 4.760 4.350 0.000 0.000 0.301 353 T C 1.494 176.201 174.700 0.012 0.000 1.019 353 T CA 1.061 63.172 62.100 0.019 0.000 1.152 353 T CB 0.057 68.948 68.868 0.037 0.000 0.966 353 T HN 0.811 nan 8.240 nan 0.000 0.540 354 G N 2.119 110.920 108.800 0.001 0.000 2.153 354 G HA2 -0.265 3.695 3.960 0.000 0.000 0.252 354 G HA3 -0.265 3.695 3.960 0.000 0.000 0.252 354 G C 0.286 175.172 174.900 -0.023 0.000 0.994 354 G CA -0.042 45.056 45.100 -0.004 0.000 0.698 354 G HN 0.853 nan 8.290 nan 0.000 0.521 355 c N 1.310 119.890 118.600 -0.033 0.000 2.492 355 c HA 0.456 5.026 4.570 0.000 0.000 0.284 355 c C -1.754 172.309 174.090 -0.045 0.000 1.082 355 c CA -1.787 54.510 56.329 -0.054 0.000 1.555 355 c CB 0.665 43.123 42.510 -0.086 0.000 1.798 355 c HN 0.323 nan 8.230 nan 0.000 0.413 356 P HA 0.173 nan 4.420 nan 0.000 0.258 356 P C 1.098 178.380 177.300 -0.030 0.000 1.172 356 P CA 1.918 65.002 63.100 -0.026 0.000 0.762 356 P CB 0.195 31.884 31.700 -0.019 0.000 0.764 357 G N 2.014 110.797 108.800 -0.029 0.000 2.184 357 G HA2 -0.232 3.729 3.960 0.000 0.000 0.264 357 G HA3 -0.232 3.729 3.960 0.000 0.000 0.264 357 G C 0.193 175.067 174.900 -0.043 0.000 0.975 357 G CA -0.134 44.948 45.100 -0.030 0.000 0.642 357 G HN 0.461 nan 8.290 nan 0.000 0.536 358 K N 1.427 121.793 120.400 -0.058 0.000 2.174 358 K HA 0.644 4.964 4.320 0.000 0.000 0.275 358 K C 0.720 177.275 176.600 -0.075 0.000 1.015 358 K CA 0.500 56.736 56.287 -0.085 0.000 0.933 358 K CB 1.487 33.910 32.500 -0.128 0.000 1.025 358 K HN 0.596 nan 8.250 nan 0.000 0.463 359 T N -2.194 112.313 114.554 -0.078 0.000 2.864 359 T HA 0.134 4.484 4.350 0.000 0.000 0.289 359 T C 1.065 175.728 174.700 -0.060 0.000 1.082 359 T CA -0.680 61.387 62.100 -0.055 0.000 1.009 359 T CB 1.407 70.255 68.868 -0.033 0.000 1.234 359 T HN 0.333 nan 8.240 nan 0.000 0.526 360 Q N 0.360 120.143 119.800 -0.030 0.000 2.181 360 Q HA -0.090 4.250 4.340 0.000 0.000 0.205 360 Q C 2.246 178.243 176.000 -0.006 0.000 0.980 360 Q CA 1.855 57.651 55.803 -0.011 0.000 0.862 360 Q CB -0.317 28.428 28.738 0.011 0.000 0.905 360 Q HN 0.702 nan 8.270 nan 0.000 0.429 361 R N -0.246 120.250 120.500 -0.008 0.000 2.115 361 R HA -0.131 4.209 4.340 0.000 0.000 0.230 361 R C 1.165 177.457 176.300 -0.015 0.000 1.111 361 R CA 1.587 57.689 56.100 0.004 0.000 0.976 361 R CB -0.128 30.176 30.300 0.006 0.000 0.870 361 R HN 0.394 nan 8.270 nan 0.000 0.445 362 D N 0.143 120.511 120.400 -0.055 0.000 2.117 362 D HA -0.162 4.478 4.640 0.000 0.000 0.197 362 D C 1.927 178.158 176.300 -0.115 0.000 0.987 362 D CA 1.264 55.208 54.000 -0.093 0.000 0.829 362 D CB -0.262 40.453 40.800 -0.142 0.000 0.961 362 D HN 0.332 nan 8.370 nan 0.000 0.460 363 c N 1.205 119.732 118.600 -0.122 0.000 2.432 363 c HA -0.093 4.477 4.570 0.000 0.000 0.277 363 c C 2.492 176.638 174.090 0.093 0.000 1.249 363 c CA 0.312 56.608 56.329 -0.055 0.000 1.725 363 c CB -1.032 41.480 42.510 0.003 0.000 2.028 363 c HN 0.348 nan 8.230 nan 0.000 0.477 364 N N 0.849 119.594 118.700 0.075 0.000 2.104 364 N HA -0.147 4.593 4.740 0.000 0.000 0.190 364 N C 1.725 177.285 175.510 0.083 0.000 1.024 364 N CA 1.329 54.449 53.050 0.116 0.000 0.853 364 N CB -0.612 37.939 38.487 0.106 0.000 1.008 364 N HN 0.662 nan 8.380 nan 0.000 0.424 365 Q N -0.179 119.632 119.800 0.017 0.000 2.291 365 Q HA 0.133 4.473 4.340 0.000 0.000 0.205 365 Q C 1.457 177.340 176.000 -0.195 0.000 0.970 365 Q CA 1.001 56.748 55.803 -0.093 0.000 0.876 365 Q CB 0.040 28.761 28.738 -0.029 0.000 0.935 365 Q HN 0.365 nan 8.270 nan 0.000 0.455 366 A N 0.897 123.711 122.820 -0.010 0.000 2.251 366 A HA -0.016 4.304 4.320 0.000 0.000 0.209 366 A C 1.994 179.776 177.584 0.330 0.000 1.187 366 A CA 0.652 52.770 52.037 0.134 0.000 0.823 366 A CB -0.090 19.029 19.000 0.199 0.000 0.846 366 A HN 0.330 nan 8.150 nan 0.000 0.486 367 S N -0.129 115.714 115.700 0.240 0.000 2.607 367 S HA 0.105 4.575 4.470 0.000 0.000 0.224 367 S C 0.434 175.235 174.600 0.334 0.000 0.969 367 S CA 0.404 58.830 58.200 0.377 0.000 0.927 367 S CB -0.671 62.713 63.200 0.306 0.000 0.772 367 S HN 0.846 nan 8.310 nan 0.000 0.533 368 H N -2.133 117.158 119.070 0.368 0.000 3.014 368 H HA 0.789 5.345 4.556 0.000 0.000 0.337 368 H C -1.033 174.538 175.328 0.404 0.000 1.320 368 H CA -0.656 55.550 56.048 0.265 0.000 1.128 368 H CB 1.059 30.899 29.762 0.131 0.000 1.862 368 H HN 0.079 nan 8.280 nan 0.000 0.536 369 S N 0.586 116.598 115.700 0.521 0.000 2.541 369 S HA 0.352 4.822 4.470 0.000 0.000 0.271 369 S C -2.260 172.553 174.600 0.354 0.000 1.133 369 S CA -1.598 56.849 58.200 0.412 0.000 0.876 369 S CB 1.593 65.058 63.200 0.442 0.000 1.105 369 S HN 0.588 nan 8.310 nan 0.000 0.470 370 P HA -0.074 nan 4.420 nan 0.000 0.222 370 P C 1.567 178.979 177.300 0.185 0.000 1.147 370 P CA 0.650 63.873 63.100 0.205 0.000 0.790 370 P CB -0.190 31.604 31.700 0.157 0.000 0.780 371 W N 0.794 122.083 121.300 -0.018 0.000 2.321 371 W HA -0.130 4.530 4.660 0.000 0.000 0.306 371 W C 0.433 176.864 176.519 -0.146 0.000 1.217 371 W CA 1.036 58.276 57.345 -0.174 0.000 1.257 371 W CB -0.596 28.632 29.460 -0.387 0.000 1.145 371 W HN -0.137 nan 8.180 nan 0.000 0.509 372 F N 1.578 121.612 119.950 0.141 0.000 2.983 372 F HA 0.140 4.668 4.527 0.000 0.000 0.307 372 F C 1.151 177.003 175.800 0.086 0.000 1.218 372 F CA -0.123 57.856 58.000 -0.035 0.000 1.323 372 F CB -0.283 38.580 39.000 -0.229 0.000 0.989 372 F HN -0.276 nan 8.300 nan 0.000 0.509 373 S N 0.775 116.608 115.700 0.221 0.000 3.581 373 S HA -0.272 4.198 4.470 0.000 0.000 0.354 373 S C 0.178 174.879 174.600 0.168 0.000 1.059 373 S CA 0.794 59.091 58.200 0.161 0.000 1.060 373 S CB -1.376 61.905 63.200 0.136 0.000 0.908 373 S HN 0.750 nan 8.310 nan 0.000 0.475 374 D N -0.476 120.061 120.400 0.228 0.000 2.792 374 D HA -0.177 4.463 4.640 0.000 0.000 0.231 374 D C 0.358 176.722 176.300 0.105 0.000 1.160 374 D CA 1.029 55.168 54.000 0.231 0.000 0.697 374 D CB -0.305 40.599 40.800 0.173 0.000 1.070 374 D HN 0.501 nan 8.370 nan 0.000 0.426 375 R N 0.529 121.122 120.500 0.155 0.000 2.543 375 R HA 0.253 4.593 4.340 0.000 0.000 0.277 375 R C 0.681 176.999 176.300 0.030 0.000 1.074 375 R CA -0.425 55.715 56.100 0.066 0.000 1.076 375 R CB 0.366 30.749 30.300 0.139 0.000 0.993 375 R HN -0.036 nan 8.270 nan 0.000 0.459 376 R N 1.956 122.426 120.500 -0.050 0.000 2.421 376 R HA 0.107 4.447 4.340 0.000 0.000 0.305 376 R C 0.172 176.403 176.300 -0.116 0.000 1.039 376 R CA 0.228 56.303 56.100 -0.042 0.000 1.003 376 R CB 0.236 30.505 30.300 -0.053 0.000 0.959 376 R HN 0.352 nan 8.270 nan 0.000 0.427 377 M N 4.366 123.834 119.600 -0.220 0.000 2.105 377 M HA 0.237 4.717 4.480 0.000 0.000 0.350 377 M C -0.235 175.962 176.300 -0.173 0.000 1.308 377 M CA -0.471 54.604 55.300 -0.375 0.000 1.108 377 M CB 0.489 32.361 32.600 -1.213 0.000 1.622 377 M HN 0.390 nan 8.290 nan 0.000 0.468 378 V N 2.190 122.084 119.914 -0.034 0.000 3.141 378 V HA 0.710 4.830 4.120 0.000 0.000 0.312 378 V C -0.635 175.578 176.094 0.199 0.000 1.157 378 V CA -1.097 61.246 62.300 0.072 0.000 1.041 378 V CB 2.357 34.213 31.823 0.056 0.000 1.071 378 V HN 0.775 nan 8.190 nan 0.000 0.441 379 N N 0.009 118.836 118.700 0.210 0.000 2.459 379 N HA 0.826 5.566 4.740 0.000 0.000 0.288 379 N C -0.826 174.820 175.510 0.226 0.000 1.186 379 N CA -0.424 52.777 53.050 0.251 0.000 0.917 379 N CB 1.933 40.551 38.487 0.218 0.000 1.219 379 N HN 0.952 nan 8.380 nan 0.000 0.525 380 S N 0.314 116.139 115.700 0.208 0.000 2.588 380 S HA 0.519 4.989 4.470 0.000 0.000 0.275 380 S C -1.206 173.458 174.600 0.107 0.000 1.130 380 S CA -0.695 57.604 58.200 0.165 0.000 0.855 380 S CB 1.243 64.513 63.200 0.116 0.000 1.116 380 S HN 0.282 nan 8.310 nan 0.000 0.472 381 I N 2.345 122.963 120.570 0.080 0.000 2.336 381 I HA 0.428 4.598 4.170 0.000 0.000 0.292 381 I C -0.677 175.446 176.117 0.009 0.000 0.991 381 I CA -0.511 60.801 61.300 0.020 0.000 1.227 381 I CB 0.978 38.931 38.000 -0.078 0.000 1.366 381 I HN 0.590 nan 8.210 nan 0.000 0.466 382 I N 7.023 127.598 120.570 0.008 0.000 2.354 382 I HA 0.304 4.474 4.170 0.000 0.000 0.286 382 I C -0.291 175.835 176.117 0.014 0.000 1.007 382 I CA -0.728 60.547 61.300 -0.043 0.000 1.167 382 I CB 1.752 39.723 38.000 -0.047 0.000 1.320 382 I HN 0.105 nan 8.210 nan 0.000 0.458 383 V N 7.399 127.303 119.914 -0.018 0.000 2.407 383 V HA 0.333 4.453 4.120 0.000 0.000 0.278 383 V C 0.176 176.280 176.094 0.015 0.000 1.037 383 V CA -0.588 61.726 62.300 0.024 0.000 0.900 383 V CB 1.960 33.841 31.823 0.097 0.000 0.983 383 V HN 0.379 nan 8.190 nan 0.000 0.459 384 V N 4.373 124.317 119.914 0.049 0.000 2.435 384 V HA 0.628 4.748 4.120 0.000 0.000 0.290 384 V C -0.406 175.739 176.094 0.085 0.000 1.030 384 V CA -0.218 62.123 62.300 0.068 0.000 0.881 384 V CB 1.772 33.688 31.823 0.156 0.000 0.983 384 V HN 1.008 nan 8.190 nan 0.000 0.445 385 D N 2.953 123.414 120.400 0.102 0.000 2.626 385 D HA 0.679 5.319 4.640 0.000 0.000 0.278 385 D C -1.177 175.201 176.300 0.131 0.000 1.211 385 D CA -0.595 53.472 54.000 0.112 0.000 0.903 385 D CB 2.376 43.235 40.800 0.099 0.000 1.408 385 D HN 0.659 nan 8.370 nan 0.000 0.454 386 K N -0.205 120.267 120.400 0.119 0.000 2.556 386 K HA 0.755 5.075 4.320 0.000 0.000 0.274 386 K C -0.491 176.160 176.600 0.085 0.000 0.966 386 K CA -1.091 55.264 56.287 0.114 0.000 0.865 386 K CB 1.702 34.278 32.500 0.128 0.000 1.444 386 K HN 0.365 nan 8.250 nan 0.000 0.433 387 G N 0.686 109.529 108.800 0.072 0.000 2.671 387 G HA2 0.310 4.270 3.960 0.000 0.000 0.275 387 G HA3 0.310 4.270 3.960 0.000 0.000 0.275 387 G C 0.609 175.537 174.900 0.047 0.000 1.368 387 G CA -1.133 44.000 45.100 0.055 0.000 1.044 387 G HN 0.528 nan 8.290 nan 0.000 0.543 388 L N 0.402 121.647 121.223 0.037 0.000 2.043 388 L HA -0.172 4.168 4.340 0.000 0.000 0.212 388 L C 2.534 179.421 176.870 0.027 0.000 1.075 388 L CA 1.785 56.643 54.840 0.030 0.000 0.752 388 L CB -0.334 41.739 42.059 0.023 0.000 0.891 388 L HN 0.695 nan 8.230 nan 0.000 0.432 389 N N -1.162 117.553 118.700 0.026 0.000 2.575 389 N HA -0.123 4.617 4.740 0.000 0.000 0.192 389 N C 0.734 176.258 175.510 0.024 0.000 1.200 389 N CA 0.830 53.892 53.050 0.020 0.000 0.897 389 N CB 0.014 38.511 38.487 0.016 0.000 0.990 389 N HN 0.093 nan 8.380 nan 0.000 0.449 390 S N -1.275 114.446 115.700 0.035 0.000 3.143 390 S HA -0.148 4.322 4.470 0.000 0.000 0.291 390 S C 0.077 174.705 174.600 0.047 0.000 1.294 390 S CA 0.618 58.844 58.200 0.043 0.000 1.115 390 S CB -1.254 61.965 63.200 0.031 0.000 1.318 390 S HN 0.472 nan 8.310 nan 0.000 0.685 391 I N 3.068 123.664 120.570 0.042 0.000 2.452 391 I HA 0.214 4.384 4.170 0.000 0.000 0.287 391 I C -1.341 174.834 176.117 0.096 0.000 1.079 391 I CA -2.181 59.143 61.300 0.039 0.000 1.387 391 I CB -0.299 37.708 38.000 0.013 0.000 1.404 391 I HN 0.005 nan 8.210 nan 0.000 0.522 392 P HA 0.229 nan 4.420 nan 0.000 0.272 392 P C -0.944 176.581 177.300 0.375 0.000 1.223 392 P CA -0.358 62.898 63.100 0.261 0.000 0.784 392 P CB 1.017 32.918 31.700 0.335 0.000 0.923 393 K N 1.310 121.875 120.400 0.275 0.000 2.435 393 K HA 0.659 4.979 4.320 0.000 0.000 0.251 393 K C -0.731 175.830 176.600 -0.065 0.000 0.954 393 K CA -0.790 55.627 56.287 0.216 0.000 0.820 393 K CB 2.047 34.618 32.500 0.118 0.000 1.292 393 K HN 0.330 nan 8.250 nan 0.000 0.436 394 L N 1.871 122.915 121.223 -0.298 0.000 2.362 394 L HA 0.532 4.872 4.340 0.000 0.000 0.275 394 L C -0.730 175.920 176.870 -0.367 0.000 0.998 394 L CA -0.793 53.772 54.840 -0.460 0.000 0.820 394 L CB 1.871 43.409 42.059 -0.869 0.000 1.270 394 L HN 0.541 nan 8.230 nan 0.000 0.415 395 K N 2.428 122.648 120.400 -0.299 0.000 2.397 395 K HA 0.664 4.984 4.320 0.000 0.000 0.253 395 K C -1.555 174.767 176.600 -0.465 0.000 0.932 395 K CA -0.570 55.492 56.287 -0.374 0.000 0.795 395 K CB 2.374 34.769 32.500 -0.175 0.000 1.159 395 K HN 0.333 nan 8.250 nan 0.000 0.424 396 V N 4.342 123.850 119.914 -0.678 0.000 2.417 396 V HA 0.434 4.554 4.120 0.000 0.000 0.291 396 V C -1.186 174.575 176.094 -0.554 0.000 1.024 396 V CA -0.665 61.307 62.300 -0.547 0.000 0.861 396 V CB 0.833 32.266 31.823 -0.651 0.000 0.985 396 V HN 0.707 nan 8.190 nan 0.000 0.436 397 W N 2.155 123.401 121.300 -0.090 0.000 2.529 397 W HA 0.594 5.254 4.660 0.000 0.000 0.321 397 W C 0.364 176.920 176.519 0.063 0.000 1.047 397 W CA -0.503 56.841 57.345 -0.001 0.000 1.216 397 W CB 1.688 31.105 29.460 -0.071 0.000 1.357 397 W HN 0.385 nan 8.180 nan 0.000 0.489 398 T N 4.312 119.066 114.554 0.333 0.000 2.856 398 T HA 0.431 4.781 4.350 0.000 0.000 0.292 398 T C 0.070 174.894 174.700 0.207 0.000 0.980 398 T CA -0.397 61.869 62.100 0.277 0.000 1.091 398 T CB 0.542 69.546 68.868 0.226 0.000 0.936 398 T HN 0.120 nan 8.240 nan 0.000 0.503 399 I N 2.233 122.901 120.570 0.163 0.000 2.396 399 I HA 0.219 4.389 4.170 0.000 0.000 0.292 399 I C 0.972 177.146 176.117 0.095 0.000 0.999 399 I CA -0.457 60.909 61.300 0.111 0.000 1.310 399 I CB 1.387 39.441 38.000 0.091 0.000 1.404 399 I HN 0.540 nan 8.210 nan 0.000 0.496 400 S N 5.503 121.246 115.700 0.072 0.000 2.562 400 S HA 0.156 4.626 4.470 0.000 0.000 0.281 400 S C 1.148 175.782 174.600 0.056 0.000 1.333 400 S CA -0.420 57.816 58.200 0.060 0.000 1.052 400 S CB 0.626 63.855 63.200 0.048 0.000 0.884 400 S HN 0.616 nan 8.310 nan 0.000 0.506 401 M N 3.691 123.324 119.600 0.056 0.000 2.549 401 M HA -0.022 4.458 4.480 0.000 0.000 0.260 401 M C 1.945 178.270 176.300 0.041 0.000 1.076 401 M CA 1.022 56.358 55.300 0.060 0.000 1.090 401 M CB -0.213 32.433 32.600 0.076 0.000 1.418 401 M HN 0.646 nan 8.290 nan 0.000 0.486 402 R N -0.344 120.177 120.500 0.036 0.000 2.193 402 R HA -0.037 4.303 4.340 0.000 0.000 0.213 402 R C 1.893 178.197 176.300 0.007 0.000 1.055 402 R CA 0.699 56.814 56.100 0.026 0.000 0.995 402 R CB 0.100 30.417 30.300 0.030 0.000 0.893 402 R HN 0.393 nan 8.270 nan 0.000 0.459 403 Q N -0.450 119.357 119.800 0.012 0.000 2.392 403 Q HA 0.125 4.465 4.340 0.000 0.000 0.219 403 Q C -0.175 175.872 176.000 0.079 0.000 0.895 403 Q CA 0.382 56.191 55.803 0.010 0.000 0.929 403 Q CB 0.549 29.274 28.738 -0.021 0.000 1.077 403 Q HN 0.070 nan 8.270 nan 0.000 0.532 404 N N -0.619 118.119 118.700 0.064 0.000 2.225 404 N HA 0.227 4.967 4.740 0.000 0.000 0.298 404 N C -1.294 174.204 175.510 -0.020 0.000 1.076 404 N CA -0.388 52.755 53.050 0.155 0.000 0.792 404 N CB 0.946 39.563 38.487 0.216 0.000 1.498 404 N HN -0.198 nan 8.380 nan 0.000 0.474 405 Y N 0.305 120.666 120.300 0.101 0.000 2.220 405 Y HA 0.108 4.658 4.550 0.000 0.000 0.347 405 Y C 0.846 176.820 175.900 0.123 0.000 1.311 405 Y CA -0.149 57.937 58.100 -0.023 0.000 1.593 405 Y CB 0.266 38.534 38.460 -0.320 0.000 1.419 405 Y HN 0.404 nan 8.280 nan 0.000 0.614 406 W N 2.304 123.670 121.300 0.109 0.000 2.551 406 W HA -0.049 4.611 4.660 0.000 0.000 0.336 406 W C 0.203 176.795 176.519 0.122 0.000 1.158 406 W CA 0.283 57.694 57.345 0.111 0.000 1.258 406 W CB 0.087 29.581 29.460 0.057 0.000 1.157 406 W HN 0.632 nan 8.180 nan 0.000 0.562 407 G N 5.297 114.100 108.800 0.004 0.000 2.313 407 G HA2 0.336 4.296 3.960 0.000 0.000 0.250 407 G HA3 0.336 4.296 3.960 0.000 0.000 0.250 407 G C -0.761 174.294 174.900 0.259 0.000 1.281 407 G CA -0.102 45.080 45.100 0.136 0.000 0.917 407 G HN 0.464 nan 8.290 nan 0.000 0.501 408 S N 0.951 116.732 115.700 0.135 0.000 2.671 408 S HA 0.360 4.830 4.470 0.000 0.000 0.277 408 S C -0.367 173.854 174.600 -0.632 0.000 1.165 408 S CA -0.916 57.142 58.200 -0.237 0.000 0.822 408 S CB 1.604 64.792 63.200 -0.020 0.000 1.150 408 S HN 0.744 nan 8.310 nan 0.000 0.479 409 E N -0.010 119.716 120.200 -0.791 0.000 2.438 409 E HA 0.435 4.785 4.350 0.000 0.000 0.261 409 E C 0.408 177.087 176.600 0.132 0.000 1.103 409 E CA 0.219 56.467 56.400 -0.254 0.000 0.959 409 E CB 0.297 30.057 29.700 0.100 0.000 0.958 409 E HN 0.766 nan 8.360 nan 0.000 0.447 410 G N 0.392 109.447 108.800 0.425 0.000 2.325 410 G HA2 0.417 4.377 3.960 0.000 0.000 0.295 410 G HA3 0.417 4.377 3.960 0.000 0.000 0.295 410 G C -1.595 173.659 174.900 0.589 0.000 1.274 410 G CA -0.674 44.722 45.100 0.493 0.000 0.857 410 G HN 0.610 nan 8.290 nan 0.000 0.499 411 R N -1.407 119.386 120.500 0.489 0.000 2.734 411 R HA 0.792 5.132 4.340 0.000 0.000 0.271 411 R C -1.835 174.620 176.300 0.259 0.000 1.021 411 R CA -0.989 55.337 56.100 0.378 0.000 0.893 411 R CB 1.029 31.574 30.300 0.409 0.000 1.244 411 R HN 0.550 nan 8.270 nan 0.000 0.464 412 L N 1.793 123.126 121.223 0.182 0.000 2.333 412 L HA 0.657 4.997 4.340 0.000 0.000 0.269 412 L C -0.861 176.065 176.870 0.092 0.000 1.010 412 L CA -1.181 53.723 54.840 0.108 0.000 0.818 412 L CB 2.080 44.162 42.059 0.039 0.000 1.306 412 L HN 0.460 nan 8.230 nan 0.000 0.430 413 L N 3.197 124.469 121.223 0.081 0.000 2.436 413 L HA 0.470 4.810 4.340 0.000 0.000 0.268 413 L C -1.280 175.650 176.870 0.100 0.000 0.974 413 L CA -0.556 54.324 54.840 0.067 0.000 0.826 413 L CB 2.588 44.623 42.059 -0.039 0.000 1.291 413 L HN 0.338 nan 8.230 nan 0.000 0.406 414 L N 5.134 126.406 121.223 0.081 0.000 2.280 414 L HA 0.675 5.015 4.340 0.000 0.000 0.287 414 L C -1.367 175.581 176.870 0.130 0.000 1.023 414 L CA 0.023 54.911 54.840 0.081 0.000 0.819 414 L CB 1.016 43.115 42.059 0.065 0.000 1.212 414 L HN 0.444 nan 8.230 nan 0.000 0.420 415 L N 5.290 126.621 121.223 0.180 0.000 2.438 415 L HA 0.550 4.890 4.340 0.000 0.000 0.270 415 L C 0.909 177.896 176.870 0.195 0.000 0.972 415 L CA -0.777 54.177 54.840 0.190 0.000 0.831 415 L CB 2.004 44.168 42.059 0.176 0.000 1.273 415 L HN 0.762 nan 8.230 nan 0.000 0.405 416 G N 2.468 111.361 108.800 0.155 0.000 2.390 416 G HA2 -0.362 3.598 3.960 0.000 0.000 0.299 416 G HA3 -0.362 3.598 3.960 0.000 0.000 0.299 416 G C 0.738 175.702 174.900 0.106 0.000 1.002 416 G CA 0.976 46.156 45.100 0.134 0.000 0.979 416 G HN 0.947 nan 8.290 nan 0.000 0.513 417 N N -2.097 116.661 118.700 0.096 0.000 2.878 417 N HA -0.171 4.570 4.740 0.000 0.000 0.247 417 N C 0.213 175.738 175.510 0.025 0.000 1.021 417 N CA 2.137 55.234 53.050 0.077 0.000 0.873 417 N CB -0.757 37.767 38.487 0.062 0.000 1.128 417 N HN 0.906 nan 8.380 nan 0.000 0.571 418 K N 0.269 120.662 120.400 -0.011 0.000 2.318 418 K HA 0.527 4.847 4.320 0.000 0.000 0.249 418 K C -0.179 176.279 176.600 -0.237 0.000 0.942 418 K CA -0.720 55.456 56.287 -0.185 0.000 0.808 418 K CB 1.806 34.103 32.500 -0.339 0.000 1.189 418 K HN 0.060 nan 8.250 nan 0.000 0.428 419 I N 3.192 123.557 120.570 -0.342 0.000 2.330 419 I HA 0.239 4.410 4.170 0.000 0.000 0.289 419 I C -0.860 175.052 176.117 -0.341 0.000 1.001 419 I CA -0.801 60.334 61.300 -0.275 0.000 1.193 419 I CB 0.474 38.273 38.000 -0.335 0.000 1.345 419 I HN 0.405 nan 8.210 nan 0.000 0.461 420 Y N 6.453 126.688 120.300 -0.108 0.000 2.334 420 Y HA 0.533 5.083 4.550 0.000 0.000 0.328 420 Y C 0.105 175.975 175.900 -0.051 0.000 1.130 420 Y CA -0.578 57.473 58.100 -0.082 0.000 1.163 420 Y CB 1.507 39.915 38.460 -0.087 0.000 1.207 420 Y HN 0.423 nan 8.280 nan 0.000 0.471 421 I N 3.810 124.437 120.570 0.095 0.000 2.474 421 I HA 0.411 4.581 4.170 0.000 0.000 0.294 421 I C -1.786 174.487 176.117 0.260 0.000 1.005 421 I CA -1.005 60.359 61.300 0.107 0.000 1.113 421 I CB 1.255 39.232 38.000 -0.039 0.000 1.289 421 I HN 0.669 nan 8.210 nan 0.000 0.436 422 Y N 6.761 127.159 120.300 0.163 0.000 2.409 422 Y HA 0.692 5.242 4.550 0.000 0.000 0.343 422 Y C -0.871 175.117 175.900 0.147 0.000 0.973 422 Y CA -0.390 57.797 58.100 0.145 0.000 1.064 422 Y CB 1.702 40.164 38.460 0.003 0.000 1.207 422 Y HN 0.648 nan 8.280 nan 0.000 0.452 423 T N 3.650 117.721 114.554 -0.805 0.000 2.906 423 T HA 0.442 4.792 4.350 0.000 0.000 0.295 423 T C -0.749 173.223 174.700 -1.213 0.000 1.061 423 T CA -1.212 60.449 62.100 -0.731 0.000 1.000 423 T CB 1.658 70.432 68.868 -0.157 0.000 1.103 423 T HN 0.926 nan 8.240 nan 0.000 0.486 424 R N 1.193 121.253 120.500 -0.734 0.000 2.537 424 R HA 0.265 4.605 4.340 0.000 0.000 0.280 424 R C -0.532 175.562 176.300 -0.344 0.000 1.058 424 R CA -0.124 55.729 56.100 -0.412 0.000 1.057 424 R CB 0.132 30.363 30.300 -0.115 0.000 0.973 424 R HN 0.621 nan 8.270 nan 0.000 0.438 425 S N 3.336 118.833 115.700 -0.339 0.000 3.483 425 S HA 0.050 4.520 4.470 0.000 0.000 0.274 425 S C 0.447 174.853 174.600 -0.322 0.000 1.289 425 S CA -0.463 57.515 58.200 -0.370 0.000 0.938 425 S CB 1.006 63.938 63.200 -0.446 0.000 1.453 425 S HN 0.699 nan 8.310 nan 0.000 0.494 426 T N 1.127 115.514 114.554 -0.279 0.000 3.085 426 T HA 0.044 4.394 4.350 0.000 0.000 0.263 426 T C 1.208 175.592 174.700 -0.527 0.000 1.127 426 T CA 0.605 62.508 62.100 -0.328 0.000 1.103 426 T CB 0.175 68.919 68.868 -0.206 0.000 0.921 426 T HN 0.458 nan 8.240 nan 0.000 0.510 427 S N -0.763 114.622 115.700 -0.526 0.000 3.565 427 S HA 0.323 4.793 4.470 0.000 0.000 0.242 427 S C 0.617 175.000 174.600 -0.362 0.000 1.023 427 S CA -0.551 57.330 58.200 -0.531 0.000 1.300 427 S CB -0.070 62.791 63.200 -0.565 0.000 1.198 427 S HN 0.544 nan 8.310 nan 0.000 0.697 428 W N 1.656 122.872 121.300 -0.140 0.000 2.402 428 W HA 0.077 4.737 4.660 0.000 0.000 0.286 428 W C 0.885 177.407 176.519 0.005 0.000 1.221 428 W CA 0.663 57.999 57.345 -0.014 0.000 1.257 428 W CB -1.104 28.398 29.460 0.071 0.000 1.120 428 W HN 0.623 nan 8.180 nan 0.000 0.551 429 H N 3.030 121.460 119.070 -1.067 0.000 3.118 429 H HA 0.100 4.656 4.556 0.000 0.000 0.266 429 H C 1.262 176.178 175.328 -0.687 0.000 1.465 429 H CA 0.860 56.306 56.048 -1.003 0.000 1.460 429 H CB 0.667 29.375 29.762 -1.757 0.000 1.661 429 H HN 0.083 nan 8.280 nan 0.000 0.516 430 S N 3.247 118.567 115.700 -0.633 0.000 2.527 430 S HA 0.034 4.504 4.470 0.000 0.000 0.222 430 S C 0.670 174.853 174.600 -0.695 0.000 0.985 430 S CA -0.162 57.704 58.200 -0.557 0.000 0.921 430 S CB 0.378 63.366 63.200 -0.354 0.000 0.772 430 S HN 0.461 nan 8.310 nan 0.000 0.529 431 K N 0.823 120.697 120.400 -0.876 0.000 2.138 431 K HA 0.318 4.638 4.320 0.000 0.000 0.251 431 K C -0.285 175.947 176.600 -0.613 0.000 1.015 431 K CA -0.820 55.029 56.287 -0.729 0.000 0.917 431 K CB 0.314 32.433 32.500 -0.635 0.000 1.021 431 K HN 0.212 nan 8.250 nan 0.000 0.485 432 L N 2.005 122.953 121.223 -0.458 0.000 2.601 432 L HA -0.113 4.227 4.340 0.000 0.000 0.277 432 L C -0.589 176.126 176.870 -0.257 0.000 1.219 432 L CA 1.175 55.812 54.840 -0.339 0.000 0.915 432 L CB -0.033 41.790 42.059 -0.394 0.000 1.160 432 L HN 0.431 nan 8.230 nan 0.000 0.494 433 Q N 5.613 125.245 119.800 -0.280 0.000 2.466 433 Q HA 0.523 4.863 4.340 0.000 0.000 0.242 433 Q C -1.352 174.714 176.000 0.109 0.000 1.046 433 Q CA -0.418 55.167 55.803 -0.363 0.000 0.841 433 Q CB 1.439 29.726 28.738 -0.752 0.000 1.193 433 Q HN 0.577 nan 8.270 nan 0.000 0.508 434 L N 1.596 123.067 121.223 0.414 0.000 2.438 434 L HA 0.870 5.210 4.340 0.000 0.000 0.270 434 L C -0.715 176.518 176.870 0.604 0.000 0.972 434 L CA -0.061 55.075 54.840 0.494 0.000 0.831 434 L CB 1.889 44.109 42.059 0.269 0.000 1.273 434 L HN 0.502 nan 8.230 nan 0.000 0.405 435 G N 4.287 113.321 108.800 0.388 0.000 2.749 435 G HA2 0.563 4.524 3.960 0.000 0.000 0.300 435 G HA3 0.563 4.524 3.960 0.000 0.000 0.300 435 G C -1.761 173.086 174.900 -0.090 0.000 1.352 435 G CA -0.674 44.493 45.100 0.111 0.000 0.789 435 G HN 0.329 nan 8.290 nan 0.000 0.509 436 I N 1.043 121.480 120.570 -0.221 0.000 2.354 436 I HA 0.476 4.646 4.170 0.000 0.000 0.292 436 I C -0.124 175.796 176.117 -0.328 0.000 0.989 436 I CA -0.905 60.202 61.300 -0.322 0.000 1.188 436 I CB 1.062 38.886 38.000 -0.294 0.000 1.342 436 I HN 0.431 nan 8.210 nan 0.000 0.457 437 I N 5.505 125.887 120.570 -0.313 0.000 2.460 437 I HA 0.357 4.527 4.170 0.000 0.000 0.298 437 I C -0.744 175.233 176.117 -0.234 0.000 0.989 437 I CA -0.313 60.818 61.300 -0.281 0.000 1.173 437 I CB 1.721 39.571 38.000 -0.250 0.000 1.338 437 I HN 0.467 nan 8.210 nan 0.000 0.456 438 D N 7.915 128.203 120.400 -0.185 0.000 2.453 438 D HA 0.269 4.909 4.640 0.000 0.000 0.238 438 D C 0.163 176.407 176.300 -0.094 0.000 1.088 438 D CA -0.392 53.526 54.000 -0.136 0.000 0.854 438 D CB 1.093 41.826 40.800 -0.112 0.000 1.076 438 D HN 0.545 nan 8.370 nan 0.000 0.533 439 I N 0.879 121.408 120.570 -0.070 0.000 3.856 439 I HA 0.195 4.365 4.170 0.000 0.000 0.333 439 I C 1.108 177.258 176.117 0.055 0.000 1.525 439 I CA -0.500 60.821 61.300 0.034 0.000 1.173 439 I CB 0.341 38.384 38.000 0.070 0.000 1.175 439 I HN 0.012 nan 8.210 nan 0.000 0.424 440 T N 1.265 115.807 114.554 -0.019 0.000 2.685 440 T HA -0.210 4.140 4.350 0.000 0.000 0.268 440 T C 0.630 175.224 174.700 -0.176 0.000 1.034 440 T CA 2.047 64.105 62.100 -0.071 0.000 1.149 440 T CB -0.281 68.548 68.868 -0.065 0.000 0.860 440 T HN 0.602 nan 8.240 nan 0.000 0.449 441 D N -0.840 119.468 120.400 -0.153 0.000 2.469 441 D HA 0.189 4.829 4.640 0.000 0.000 0.251 441 D C 0.359 176.553 176.300 -0.176 0.000 1.173 441 D CA -0.619 53.248 54.000 -0.222 0.000 0.882 441 D CB 0.277 40.994 40.800 -0.139 0.000 1.129 441 D HN 0.343 nan 8.370 nan 0.000 0.549 442 Y N 1.618 121.627 120.300 -0.485 0.000 2.384 442 Y HA -0.212 4.338 4.550 0.000 0.000 0.289 442 Y C 2.257 177.884 175.900 -0.455 0.000 1.152 442 Y CA 0.804 58.462 58.100 -0.735 0.000 1.258 442 Y CB 0.255 37.603 38.460 -1.854 0.000 0.979 442 Y HN 0.403 nan 8.280 nan 0.000 0.549 443 S N -1.472 114.138 115.700 -0.151 0.000 2.575 443 S HA -0.011 4.459 4.470 0.000 0.000 0.215 443 S C 0.154 174.795 174.600 0.069 0.000 0.966 443 S CA 0.272 58.525 58.200 0.089 0.000 0.911 443 S CB 0.188 63.463 63.200 0.126 0.000 0.780 443 S HN 0.311 nan 8.310 nan 0.000 0.514 444 D N 0.778 121.186 120.400 0.012 0.000 2.849 444 D HA 0.339 4.979 4.640 0.000 0.000 0.314 444 D C -0.819 175.477 176.300 -0.006 0.000 1.210 444 D CA -0.411 53.595 54.000 0.010 0.000 0.756 444 D CB -0.076 40.719 40.800 -0.008 0.000 1.222 444 D HN 0.297 nan 8.370 nan 0.000 0.521 445 I N 2.163 122.739 120.570 0.011 0.000 2.533 445 I HA 0.195 4.365 4.170 0.000 0.000 0.284 445 I C 0.592 176.683 176.117 -0.044 0.000 1.109 445 I CA -0.081 61.210 61.300 -0.015 0.000 1.412 445 I CB 0.357 38.358 38.000 0.003 0.000 1.396 445 I HN -0.022 nan 8.210 nan 0.000 0.543 446 R N 7.458 127.909 120.500 -0.081 0.000 2.664 446 R HA 0.713 5.053 4.340 0.000 0.000 0.286 446 R C -0.879 175.304 176.300 -0.194 0.000 0.967 446 R CA -0.880 55.154 56.100 -0.111 0.000 0.933 446 R CB 1.731 31.974 30.300 -0.095 0.000 1.146 446 R HN 0.526 nan 8.270 nan 0.000 0.468 447 I N 1.271 121.681 120.570 -0.266 0.000 2.499 447 I HA 0.294 4.464 4.170 0.000 0.000 0.288 447 I C -0.090 175.756 176.117 -0.452 0.000 1.048 447 I CA -0.659 60.350 61.300 -0.485 0.000 1.062 447 I CB 2.451 39.950 38.000 -0.834 0.000 1.238 447 I HN 0.281 nan 8.210 nan 0.000 0.426 448 K N 6.623 126.803 120.400 -0.366 0.000 2.347 448 K HA 0.307 4.627 4.320 0.000 0.000 0.262 448 K C -1.274 175.251 176.600 -0.125 0.000 1.052 448 K CA -0.500 55.680 56.287 -0.177 0.000 0.946 448 K CB 0.629 33.072 32.500 -0.093 0.000 1.220 448 K HN 0.430 nan 8.250 nan 0.000 0.450 449 W N 2.448 123.792 121.300 0.072 0.000 2.216 449 W HA 0.083 4.743 4.660 0.000 0.000 0.326 449 W C 0.449 177.060 176.519 0.153 0.000 1.319 449 W CA -0.485 56.934 57.345 0.124 0.000 1.213 449 W CB 1.023 30.582 29.460 0.166 0.000 1.171 449 W HN 0.338 nan 8.180 nan 0.000 0.557 450 T N 3.196 118.032 114.554 0.471 0.000 2.780 450 T HA -0.007 4.343 4.350 0.000 0.000 0.294 450 T C -0.724 174.179 174.700 0.338 0.000 0.949 450 T CA -0.468 61.834 62.100 0.337 0.000 1.074 450 T CB 0.181 69.224 68.868 0.292 0.000 0.910 450 T HN 0.333 nan 8.240 nan 0.000 0.501 451 W N 5.601 126.952 121.300 0.084 0.000 2.397 451 W HA 0.094 4.754 4.660 0.000 0.000 0.327 451 W C -0.137 176.297 176.519 -0.141 0.000 1.421 451 W CA 0.093 57.460 57.345 0.036 0.000 1.288 451 W CB -0.016 29.456 29.460 0.020 0.000 1.312 451 W HN 0.594 nan 8.180 nan 0.000 0.559 452 H N 5.447 124.181 119.070 -0.560 0.000 2.609 452 H HA 0.108 4.664 4.556 0.000 0.000 0.344 452 H C 0.045 174.790 175.328 -0.972 0.000 1.040 452 H CA -0.395 55.280 56.048 -0.621 0.000 1.216 452 H CB 1.899 31.468 29.762 -0.321 0.000 1.529 452 H HN 0.500 nan 8.280 nan 0.000 0.519 453 N N 1.947 120.084 118.700 -0.939 0.000 2.294 453 N HA -0.062 4.678 4.740 0.000 0.000 0.186 453 N C 1.353 176.676 175.510 -0.313 0.000 1.107 453 N CA 0.506 53.105 53.050 -0.751 0.000 0.884 453 N CB 0.760 38.715 38.487 -0.888 0.000 1.030 453 N HN 0.386 nan 8.380 nan 0.000 0.482 454 V N -1.981 117.817 119.914 -0.193 0.000 3.523 454 V HA 0.422 4.542 4.120 0.000 0.000 0.255 454 V C 0.620 176.722 176.094 0.013 0.000 1.226 454 V CA 0.024 62.307 62.300 -0.029 0.000 1.092 454 V CB -0.204 31.638 31.823 0.032 0.000 0.817 454 V HN -0.079 nan 8.190 nan 0.000 0.458 455 L N 1.496 122.648 121.223 -0.118 0.000 2.312 455 L HA 0.696 5.036 4.340 0.000 0.000 0.281 455 L C 0.295 176.802 176.870 -0.605 0.000 1.070 455 L CA 0.512 55.214 54.840 -0.230 0.000 0.805 455 L CB 1.381 43.309 42.059 -0.217 0.000 1.174 455 L HN 0.377 nan 8.230 nan 0.000 0.434 456 S N 1.905 116.897 115.700 -1.179 0.000 3.576 456 S HA 0.724 5.194 4.470 0.000 0.000 0.321 456 S C -1.659 172.180 174.600 -1.268 0.000 1.174 456 S CA -0.637 56.723 58.200 -1.401 0.000 1.102 456 S CB 1.502 63.582 63.200 -1.868 0.000 1.467 456 S HN 0.734 nan 8.310 nan 0.000 0.701 457 R N 0.692 120.615 120.500 -0.962 0.000 2.690 457 R HA 0.479 4.819 4.340 0.000 0.000 0.269 457 R C -3.544 172.768 176.300 0.020 0.000 1.037 457 R CA -1.659 54.281 56.100 -0.266 0.000 0.877 457 R CB 0.361 30.528 30.300 -0.221 0.000 1.255 457 R HN 0.485 nan 8.270 nan 0.000 0.467 458 P HA 0.202 nan 4.420 nan 0.000 0.271 458 P C -0.334 176.961 177.300 -0.009 0.000 1.216 458 P CA 0.252 63.423 63.100 0.119 0.000 0.771 458 P CB 1.248 32.991 31.700 0.072 0.000 0.864 459 G N 2.911 111.697 108.800 -0.024 0.000 3.407 459 G HA2 0.438 4.398 3.960 0.000 0.000 0.187 459 G HA3 0.438 4.398 3.960 0.000 0.000 0.187 459 G C -0.304 174.534 174.900 -0.103 0.000 1.262 459 G CA -0.286 44.755 45.100 -0.099 0.000 0.808 459 G HN 0.662 nan 8.290 nan 0.000 0.687 460 N N -1.611 117.010 118.700 -0.131 0.000 3.343 460 N HA 0.239 4.979 4.740 0.000 0.000 0.330 460 N C 0.423 175.861 175.510 -0.121 0.000 1.560 460 N CA -0.795 52.178 53.050 -0.128 0.000 0.752 460 N CB 0.137 38.526 38.487 -0.163 0.000 1.863 460 N HN 0.158 nan 8.380 nan 0.000 0.636 461 N N -0.279 118.353 118.700 -0.113 0.000 2.223 461 N HA -0.090 4.650 4.740 0.000 0.000 0.185 461 N C 0.564 175.997 175.510 -0.127 0.000 1.016 461 N CA 1.205 54.198 53.050 -0.096 0.000 0.863 461 N CB -0.105 38.334 38.487 -0.079 0.000 0.983 461 N HN 0.552 nan 8.380 nan 0.000 0.429 462 E N -0.618 119.478 120.200 -0.174 0.000 2.158 462 E HA 0.076 4.426 4.350 0.000 0.000 0.191 462 E C 0.242 176.558 176.600 -0.473 0.000 0.982 462 E CA 0.541 56.800 56.400 -0.236 0.000 0.823 462 E CB 0.174 29.752 29.700 -0.204 0.000 0.766 462 E HN 0.213 nan 8.360 nan 0.000 0.468 463 c N 2.304 120.648 118.600 -0.426 0.000 3.445 463 c HA 0.362 4.932 4.570 0.000 0.000 0.213 463 c C -2.369 171.586 174.090 -0.226 0.000 1.319 463 c CA -1.617 54.377 56.329 -0.557 0.000 1.402 463 c CB -0.034 42.239 42.510 -0.395 0.000 1.819 463 c HN 0.231 nan 8.230 nan 0.000 0.491 464 P HA 0.008 nan 4.420 nan 0.000 0.277 464 P C 0.309 177.660 177.300 0.084 0.000 1.276 464 P CA -0.229 62.877 63.100 0.009 0.000 0.788 464 P CB 0.637 32.363 31.700 0.043 0.000 1.114 465 W N 0.711 121.968 121.300 -0.073 0.000 2.493 465 W HA 0.007 4.667 4.660 0.000 0.000 0.337 465 W C 0.911 177.394 176.519 -0.061 0.000 1.234 465 W CA 2.501 59.797 57.345 -0.081 0.000 1.286 465 W CB -1.066 28.347 29.460 -0.079 0.000 1.188 465 W HN 0.891 nan 8.180 nan 0.000 0.564 466 G N 3.115 111.718 108.800 -0.329 0.000 2.212 466 G HA2 -0.386 3.575 3.960 0.000 0.000 0.266 466 G HA3 -0.386 3.575 3.960 0.000 0.000 0.266 466 G C 0.345 175.206 174.900 -0.065 0.000 0.978 466 G CA 0.633 45.636 45.100 -0.161 0.000 0.632 466 G HN 1.012 nan 8.290 nan 0.000 0.537 467 H N 1.132 120.140 119.070 -0.104 0.000 2.948 467 H HA 0.434 4.990 4.556 0.000 0.000 0.351 467 H C 1.358 176.655 175.328 -0.053 0.000 1.079 467 H CA 1.636 57.654 56.048 -0.048 0.000 1.407 467 H CB 0.745 30.486 29.762 -0.034 0.000 1.373 467 H HN 0.540 nan 8.280 nan 0.000 0.605 468 S N 2.374 117.842 115.700 -0.387 0.000 3.093 468 S HA 0.231 4.701 4.470 0.000 0.000 0.251 468 S C -0.826 173.789 174.600 0.026 0.000 0.905 468 S CA -0.638 57.535 58.200 -0.046 0.000 1.124 468 S CB -0.851 62.329 63.200 -0.033 0.000 1.124 468 S HN 0.435 nan 8.310 nan 0.000 0.574 469 c N 2.688 121.142 118.600 -0.242 0.000 2.507 469 c HA 0.692 5.262 4.570 0.000 0.000 0.319 469 c C -2.636 171.354 174.090 -0.166 0.000 1.208 469 c CA -1.598 54.620 56.329 -0.185 0.000 1.619 469 c CB 1.338 43.716 42.510 -0.219 0.000 2.230 469 c HN 0.329 nan 8.230 nan 0.000 0.492 470 P HA 0.096 nan 4.420 nan 0.000 0.260 470 P C -0.540 176.503 177.300 -0.428 0.000 1.172 470 P CA 1.117 63.513 63.100 -1.174 0.000 0.760 470 P CB 0.344 31.480 31.700 -0.939 0.000 0.773 471 D N 1.393 121.637 120.400 -0.259 0.000 2.683 471 D HA 0.289 4.929 4.640 0.000 0.000 0.246 471 D C -0.595 175.736 176.300 0.051 0.000 1.238 471 D CA -0.495 53.483 54.000 -0.036 0.000 0.759 471 D CB 2.061 42.881 40.800 0.033 0.000 1.349 471 D HN 0.308 nan 8.370 nan 0.000 0.426 472 G N 0.228 109.025 108.800 -0.004 0.000 2.353 472 G HA2 0.570 4.530 3.960 0.000 0.000 0.284 472 G HA3 0.570 4.530 3.960 0.000 0.000 0.284 472 G C 0.053 174.893 174.900 -0.101 0.000 1.172 472 G CA -0.070 45.022 45.100 -0.014 0.000 0.854 472 G HN 0.696 nan 8.290 nan 0.000 0.485 473 c N 0.894 119.372 118.600 -0.203 0.000 3.276 473 c HA 0.567 5.137 4.570 0.000 0.000 0.394 473 c C -0.859 172.924 174.090 -0.511 0.000 1.065 473 c CA -1.342 54.804 56.329 -0.306 0.000 1.159 473 c CB 0.056 42.410 42.510 -0.261 0.000 1.527 473 c HN 0.688 nan 8.230 nan 0.000 0.571 474 I N 2.707 122.968 120.570 -0.514 0.000 2.448 474 I HA 0.703 4.873 4.170 0.000 0.000 0.281 474 I C 0.301 176.168 176.117 -0.417 0.000 1.027 474 I CA 0.383 61.335 61.300 -0.580 0.000 1.111 474 I CB 1.769 39.449 38.000 -0.533 0.000 1.236 474 I HN 1.056 nan 8.210 nan 0.000 0.452 475 T N 3.212 117.552 114.554 -0.357 0.000 2.641 475 T HA 0.754 5.104 4.350 0.000 0.000 0.278 475 T C -0.211 174.358 174.700 -0.218 0.000 1.295 475 T CA 0.446 62.390 62.100 -0.260 0.000 1.102 475 T CB 0.821 69.539 68.868 -0.250 0.000 1.820 475 T HN 1.123 nan 8.240 nan 0.000 0.444 476 G N -0.299 108.390 108.800 -0.185 0.000 2.760 476 G HA2 0.255 4.215 3.960 0.000 0.000 0.246 476 G HA3 0.255 4.215 3.960 0.000 0.000 0.246 476 G C -0.564 174.258 174.900 -0.131 0.000 1.359 476 G CA 0.058 45.057 45.100 -0.168 0.000 0.861 476 G HN 1.782 nan 8.290 nan 0.000 0.541 477 V N -0.930 118.915 119.914 -0.115 0.000 3.177 477 V HA 0.608 4.728 4.120 0.000 0.000 0.287 477 V C -0.916 175.158 176.094 -0.034 0.000 1.465 477 V CA -0.450 61.785 62.300 -0.107 0.000 1.020 477 V CB 1.797 33.562 31.823 -0.098 0.000 1.152 477 V HN 1.840 nan 8.190 nan 0.000 0.448 478 Y N 4.474 124.671 120.300 -0.171 0.000 2.480 478 Y HA 0.565 5.115 4.550 0.000 0.000 0.341 478 Y C 0.588 176.531 175.900 0.073 0.000 1.031 478 Y CA 1.079 59.207 58.100 0.047 0.000 1.295 478 Y CB 0.930 39.464 38.460 0.123 0.000 1.162 478 Y HN 0.801 nan 8.280 nan 0.000 0.523 479 T N 2.948 117.406 114.554 -0.161 0.000 3.160 479 T HA 0.232 4.582 4.350 0.000 0.000 0.346 479 T C -0.963 173.346 174.700 -0.651 0.000 1.027 479 T CA -1.063 60.919 62.100 -0.197 0.000 1.287 479 T CB -0.112 68.703 68.868 -0.089 0.000 0.997 479 T HN 0.651 nan 8.240 nan 0.000 0.518 480 D N 2.419 122.215 120.400 -1.005 0.000 2.371 480 D HA 0.556 5.196 4.640 0.000 0.000 0.242 480 D C 0.028 175.878 176.300 -0.750 0.000 1.218 480 D CA -0.695 52.358 54.000 -1.578 0.000 0.945 480 D CB 0.642 40.744 40.800 -1.164 0.000 1.137 480 D HN 0.781 nan 8.370 nan 0.000 0.464 481 A N 0.045 122.479 122.820 -0.643 0.000 2.393 481 A HA 0.501 4.821 4.320 0.000 0.000 0.306 481 A C -1.804 175.676 177.584 -0.173 0.000 1.050 481 A CA -0.887 50.970 52.037 -0.301 0.000 0.724 481 A CB 0.909 19.738 19.000 -0.286 0.000 1.248 481 A HN 0.595 nan 8.150 nan 0.000 0.424 482 Y N 4.110 124.288 120.300 -0.204 0.000 2.328 482 Y HA 0.533 5.083 4.550 0.000 0.000 0.337 482 Y C -2.199 173.576 175.900 -0.207 0.000 1.008 482 Y CA -2.065 55.922 58.100 -0.188 0.000 1.129 482 Y CB 1.918 40.286 38.460 -0.153 0.000 1.185 482 Y HN 0.487 nan 8.280 nan 0.000 0.476 483 P HA 0.098 nan 4.420 nan 0.000 0.281 483 P C -0.262 176.976 177.300 -0.104 0.000 1.252 483 P CA 0.155 63.065 63.100 -0.318 0.000 0.778 483 P CB 1.721 33.002 31.700 -0.698 0.000 0.895 484 L N 1.621 122.805 121.223 -0.066 0.000 2.515 484 L HA 0.123 4.463 4.340 0.000 0.000 0.223 484 L C 1.142 177.985 176.870 -0.046 0.000 1.079 484 L CA 0.356 55.215 54.840 0.030 0.000 0.857 484 L CB -0.398 41.671 42.059 0.016 0.000 1.050 484 L HN 0.444 nan 8.230 nan 0.000 0.476 485 N N -1.212 117.318 118.700 -0.282 0.000 2.402 485 N HA 0.315 5.055 4.740 0.000 0.000 0.294 485 N C -2.409 173.115 175.510 0.024 0.000 1.203 485 N CA -2.319 50.587 53.050 -0.238 0.000 0.838 485 N CB 0.586 38.668 38.487 -0.674 0.000 1.306 485 N HN -0.356 nan 8.380 nan 0.000 0.510 486 P HA -0.172 nan 4.420 nan 0.000 0.216 486 P C 0.969 178.416 177.300 0.244 0.000 1.154 486 P CA 2.503 65.730 63.100 0.213 0.000 0.865 486 P CB -0.072 31.734 31.700 0.177 0.000 0.789 487 T N -5.719 108.932 114.554 0.161 0.000 3.113 487 T HA 0.264 4.614 4.350 0.000 0.000 0.256 487 T C 1.494 176.333 174.700 0.232 0.000 1.131 487 T CA 0.467 62.671 62.100 0.173 0.000 1.074 487 T CB -0.988 67.948 68.868 0.113 0.000 0.944 487 T HN 0.263 nan 8.240 nan 0.000 0.516 488 G N 1.533 110.439 108.800 0.177 0.000 2.160 488 G HA2 -0.326 3.634 3.960 0.000 0.000 0.251 488 G HA3 -0.326 3.634 3.960 0.000 0.000 0.251 488 G C 0.959 175.984 174.900 0.209 0.000 1.008 488 G CA 0.770 45.955 45.100 0.142 0.000 0.724 488 G HN 1.083 nan 8.290 nan 0.000 0.514 489 S N -1.246 114.502 115.700 0.080 0.000 2.527 489 S HA 0.435 4.905 4.470 0.000 0.000 0.222 489 S C 0.876 175.485 174.600 0.015 0.000 0.985 489 S CA 0.481 58.655 58.200 -0.043 0.000 0.921 489 S CB 0.381 63.539 63.200 -0.069 0.000 0.772 489 S HN 0.567 nan 8.310 nan 0.000 0.529 490 I N 2.613 123.158 120.570 -0.042 0.000 2.406 490 I HA 0.577 4.747 4.170 0.000 0.000 0.290 490 I C -0.569 175.502 176.117 -0.076 0.000 0.999 490 I CA -1.040 60.197 61.300 -0.105 0.000 1.124 490 I CB 2.047 39.811 38.000 -0.394 0.000 1.289 490 I HN 0.143 nan 8.210 nan 0.000 0.441 491 V N 1.907 121.821 119.914 -0.001 0.000 3.181 491 V HA 0.696 4.816 4.120 0.000 0.000 0.308 491 V C -0.767 175.308 176.094 -0.033 0.000 1.214 491 V CA -0.644 61.645 62.300 -0.018 0.000 1.053 491 V CB 1.969 33.747 31.823 -0.074 0.000 1.069 491 V HN 0.657 nan 8.190 nan 0.000 0.441 492 S N 0.758 116.410 115.700 -0.079 0.000 2.482 492 S HA 0.869 5.339 4.470 0.000 0.000 0.303 492 S C -0.604 173.873 174.600 -0.205 0.000 1.091 492 S CA 0.297 58.313 58.200 -0.306 0.000 1.057 492 S CB 1.293 64.326 63.200 -0.279 0.000 1.031 492 S HN 1.903 nan 8.310 nan 0.000 0.485 493 S N 2.634 118.178 115.700 -0.260 0.000 2.587 493 S HA 0.593 5.063 4.470 0.000 0.000 0.269 493 S C -1.903 172.582 174.600 -0.191 0.000 1.154 493 S CA -0.535 57.560 58.200 -0.174 0.000 0.824 493 S CB 1.254 64.334 63.200 -0.200 0.000 1.118 493 S HN 0.647 nan 8.310 nan 0.000 0.462 494 V N 4.398 124.233 119.914 -0.131 0.000 2.313 494 V HA 0.466 4.586 4.120 0.000 0.000 0.278 494 V C 0.168 176.206 176.094 -0.093 0.000 1.017 494 V CA -0.554 61.655 62.300 -0.152 0.000 0.823 494 V CB 0.153 31.902 31.823 -0.124 0.000 1.010 494 V HN 0.710 nan 8.190 nan 0.000 0.443 495 I N 2.536 123.066 120.570 -0.067 0.000 2.783 495 I HA 0.583 4.753 4.170 0.000 0.000 0.312 495 I C -0.368 175.772 176.117 0.038 0.000 0.988 495 I CA -0.777 60.535 61.300 0.020 0.000 1.182 495 I CB 1.241 39.332 38.000 0.152 0.000 1.368 495 I HN 0.283 nan 8.210 nan 0.000 0.511 496 L N 2.905 124.190 121.223 0.104 0.000 2.287 496 L HA 0.256 4.596 4.340 0.000 0.000 0.280 496 L C -0.507 176.428 176.870 0.108 0.000 1.055 496 L CA -0.275 54.603 54.840 0.062 0.000 0.863 496 L CB 0.525 42.614 42.059 0.051 0.000 1.245 496 L HN 0.646 nan 8.230 nan 0.000 0.432 497 D N 2.525 122.899 120.400 -0.044 0.000 2.545 497 D HA 0.144 4.784 4.640 0.000 0.000 0.227 497 D C -0.233 175.880 176.300 -0.312 0.000 1.150 497 D CA 0.559 54.387 54.000 -0.287 0.000 1.046 497 D CB 0.403 41.035 40.800 -0.279 0.000 1.098 497 D HN 0.377 nan 8.370 nan 0.000 0.502 498 S N 1.906 117.455 115.700 -0.251 0.000 2.550 498 S HA 0.198 4.668 4.470 0.000 0.000 0.270 498 S C 0.622 175.186 174.600 -0.060 0.000 1.145 498 S CA -0.627 57.477 58.200 -0.159 0.000 0.852 498 S CB 1.572 64.733 63.200 -0.065 0.000 1.119 498 S HN 0.297 nan 8.310 nan 0.000 0.465 499 Q N 1.213 120.974 119.800 -0.065 0.000 2.049 499 Q HA 0.132 4.472 4.340 0.000 0.000 0.198 499 Q C 0.327 176.363 176.000 0.060 0.000 0.971 499 Q CA 1.029 56.851 55.803 0.032 0.000 0.833 499 Q CB 0.028 28.758 28.738 -0.012 0.000 0.896 499 Q HN 0.620 nan 8.270 nan 0.000 0.434 500 K N -0.534 119.871 120.400 0.007 0.000 2.684 500 K HA 0.165 4.485 4.320 0.000 0.000 0.189 500 K C -0.761 175.823 176.600 -0.027 0.000 1.154 500 K CA -0.032 56.246 56.287 -0.014 0.000 1.109 500 K CB 1.545 34.024 32.500 -0.034 0.000 0.826 500 K HN 0.002 nan 8.250 nan 0.000 0.501 501 S N 0.228 115.917 115.700 -0.019 0.000 2.549 501 S HA 0.448 4.919 4.470 0.000 0.000 0.280 501 S C -0.463 174.128 174.600 -0.015 0.000 1.109 501 S CA -1.096 57.090 58.200 -0.024 0.000 0.905 501 S CB 1.899 65.083 63.200 -0.027 0.000 1.081 501 S HN 0.140 nan 8.310 nan 0.000 0.477 502 R N 1.525 122.016 120.500 -0.016 0.000 3.268 502 R HA 0.460 4.800 4.340 0.000 0.000 0.217 502 R C -0.100 176.197 176.300 -0.005 0.000 1.568 502 R CA -0.220 55.875 56.100 -0.008 0.000 1.322 502 R CB -0.267 30.025 30.300 -0.012 0.000 1.280 502 R HN 0.631 nan 8.270 nan 0.000 0.667 503 V N -2.331 117.576 119.914 -0.011 0.000 3.202 503 V HA 0.422 4.542 4.120 0.000 0.000 0.306 503 V C 0.079 176.153 176.094 -0.034 0.000 1.283 503 V CA -1.210 61.079 62.300 -0.018 0.000 1.065 503 V CB 2.095 33.904 31.823 -0.024 0.000 1.079 503 V HN 0.837 nan 8.190 nan 0.000 0.448 504 N N 1.079 119.753 118.700 -0.043 0.000 2.726 504 N HA -0.079 4.661 4.740 0.000 0.000 0.253 504 N C -2.450 173.012 175.510 -0.080 0.000 1.059 504 N CA 0.449 53.459 53.050 -0.067 0.000 0.701 504 N CB -0.166 38.270 38.487 -0.086 0.000 0.899 504 N HN 0.813 nan 8.380 nan 0.000 0.548 505 P HA 0.132 nan 4.420 nan 0.000 0.271 505 P C -0.494 176.709 177.300 -0.162 0.000 1.220 505 P CA 0.030 63.062 63.100 -0.113 0.000 0.768 505 P CB 1.342 32.963 31.700 -0.132 0.000 0.848 506 V N 5.706 125.529 119.914 -0.152 0.000 2.531 506 V HA 0.323 4.443 4.120 0.000 0.000 0.301 506 V C 0.577 176.546 176.094 -0.208 0.000 1.034 506 V CA -0.770 61.430 62.300 -0.167 0.000 0.865 506 V CB 1.864 33.615 31.823 -0.119 0.000 0.995 506 V HN 0.405 nan 8.190 nan 0.000 0.424 507 I N 3.873 124.280 120.570 -0.271 0.000 2.416 507 I HA 0.412 4.582 4.170 0.000 0.000 0.288 507 I C 0.412 176.378 176.117 -0.253 0.000 1.051 507 I CA 0.520 61.597 61.300 -0.370 0.000 1.375 507 I CB 1.398 39.096 38.000 -0.503 0.000 1.407 507 I HN 0.648 nan 8.210 nan 0.000 0.516 508 T N 5.546 119.922 114.554 -0.298 0.000 2.912 508 T HA 0.511 4.861 4.350 0.000 0.000 0.299 508 T C -1.291 173.199 174.700 -0.350 0.000 1.052 508 T CA -0.412 61.571 62.100 -0.195 0.000 0.996 508 T CB 0.752 69.564 68.868 -0.093 0.000 1.070 508 T HN 0.261 nan 8.240 nan 0.000 0.465 509 Y N 2.245 122.549 120.300 0.006 0.000 2.334 509 Y HA 0.634 5.184 4.550 0.000 0.000 0.336 509 Y C 0.570 176.490 175.900 0.033 0.000 0.960 509 Y CA -0.400 57.718 58.100 0.030 0.000 1.164 509 Y CB 1.917 40.409 38.460 0.054 0.000 1.155 509 Y HN 0.591 nan 8.280 nan 0.000 0.478 510 S N 1.740 117.508 115.700 0.115 0.000 2.595 510 S HA 0.715 5.185 4.470 0.000 0.000 0.281 510 S C -0.329 174.328 174.600 0.094 0.000 1.117 510 S CA -0.526 57.730 58.200 0.093 0.000 0.873 510 S CB 1.139 64.368 63.200 0.048 0.000 1.108 510 S HN 0.695 nan 8.310 nan 0.000 0.477 511 T N 0.187 114.794 114.554 0.088 0.000 2.893 511 T HA 0.721 5.071 4.350 0.000 0.000 0.279 511 T C 1.435 176.162 174.700 0.045 0.000 0.991 511 T CA -0.107 62.032 62.100 0.066 0.000 0.950 511 T CB 0.641 69.549 68.868 0.068 0.000 1.223 511 T HN 0.878 nan 8.240 nan 0.000 0.585 512 A N 0.234 123.013 122.820 -0.068 0.000 2.067 512 A HA 0.086 4.406 4.320 0.000 0.000 0.219 512 A C 2.177 179.655 177.584 -0.176 0.000 1.158 512 A CA 1.779 53.666 52.037 -0.251 0.000 0.661 512 A CB -1.292 17.515 19.000 -0.322 0.000 0.801 512 A HN 1.076 nan 8.150 nan 0.000 0.452 513 T N -3.965 110.574 114.554 -0.024 0.000 3.040 513 T HA 0.363 4.713 4.350 0.000 0.000 0.266 513 T C 0.097 174.821 174.700 0.040 0.000 1.005 513 T CA 0.236 62.349 62.100 0.021 0.000 0.906 513 T CB 0.177 69.119 68.868 0.123 0.000 1.082 513 T HN 0.424 nan 8.240 nan 0.000 0.531 514 E N 0.767 120.994 120.200 0.045 0.000 2.321 514 E HA 0.334 4.684 4.350 0.000 0.000 0.281 514 E C -1.263 175.374 176.600 0.062 0.000 0.910 514 E CA -0.728 55.705 56.400 0.056 0.000 0.770 514 E CB 1.579 31.318 29.700 0.064 0.000 1.225 514 E HN 0.112 nan 8.360 nan 0.000 0.417 515 R N 3.368 123.903 120.500 0.057 0.000 2.242 515 R HA 0.165 4.505 4.340 0.000 0.000 0.334 515 R C 0.688 177.028 176.300 0.066 0.000 1.071 515 R CA -0.086 56.050 56.100 0.061 0.000 0.922 515 R CB 1.042 31.369 30.300 0.046 0.000 1.023 515 R HN 0.364 nan 8.270 nan 0.000 0.458 516 V N 2.126 122.094 119.914 0.091 0.000 2.500 516 V HA -0.040 4.080 4.120 0.000 0.000 0.243 516 V C 0.676 176.824 176.094 0.089 0.000 1.039 516 V CA 1.039 63.395 62.300 0.093 0.000 1.053 516 V CB -0.336 31.556 31.823 0.116 0.000 0.695 516 V HN 0.679 nan 8.190 nan 0.000 0.463 517 N N 0.654 119.429 118.700 0.125 0.000 2.542 517 N HA 0.258 4.998 4.740 0.000 0.000 0.288 517 N C -1.221 174.386 175.510 0.161 0.000 1.115 517 N CA -0.336 52.784 53.050 0.116 0.000 0.924 517 N CB 1.757 40.300 38.487 0.093 0.000 1.526 517 N HN 0.694 nan 8.380 nan 0.000 0.515 518 E N 1.651 121.903 120.200 0.087 0.000 2.458 518 E HA 0.683 5.033 4.350 0.000 0.000 0.278 518 E C -1.643 174.964 176.600 0.013 0.000 1.004 518 E CA -1.009 55.422 56.400 0.052 0.000 0.823 518 E CB 2.182 31.884 29.700 0.004 0.000 1.396 518 E HN 0.213 nan 8.360 nan 0.000 0.463 519 L N 0.549 121.753 121.223 -0.031 0.000 2.493 519 L HA 0.696 5.037 4.340 0.000 0.000 0.265 519 L C -1.597 175.214 176.870 -0.098 0.000 0.954 519 L CA -0.315 54.495 54.840 -0.050 0.000 0.844 519 L CB 1.987 44.026 42.059 -0.033 0.000 1.302 519 L HN 0.842 nan 8.230 nan 0.000 0.405 520 A N 5.042 127.810 122.820 -0.088 0.000 2.366 520 A HA 0.444 4.764 4.320 0.000 0.000 0.272 520 A C 1.079 178.590 177.584 -0.122 0.000 1.135 520 A CA -0.214 51.757 52.037 -0.109 0.000 0.804 520 A CB 0.060 19.011 19.000 -0.083 0.000 1.064 520 A HN 0.907 nan 8.150 nan 0.000 0.499 521 I N 1.103 121.563 120.570 -0.182 0.000 2.315 521 I HA -0.141 4.029 4.170 0.000 0.000 0.248 521 I C 1.465 177.531 176.117 -0.086 0.000 1.117 521 I CA 1.339 62.512 61.300 -0.212 0.000 1.404 521 I CB -0.024 37.728 38.000 -0.414 0.000 1.071 521 I HN 0.731 nan 8.210 nan 0.000 0.419 522 L N -0.961 120.221 121.223 -0.069 0.000 3.647 522 L HA 0.315 4.656 4.340 0.000 0.000 0.218 522 L C -1.101 175.746 176.870 -0.038 0.000 1.339 522 L CA 0.016 54.839 54.840 -0.028 0.000 1.749 522 L CB -0.003 42.055 42.059 -0.002 0.000 1.942 522 L HN 0.347 nan 8.230 nan 0.000 0.740 523 N N -2.229 116.449 118.700 -0.036 0.000 3.517 523 N HA 0.236 4.976 4.740 0.000 0.000 0.329 523 N C -0.442 175.043 175.510 -0.042 0.000 1.569 523 N CA -0.435 52.589 53.050 -0.043 0.000 0.852 523 N CB 0.350 38.817 38.487 -0.032 0.000 1.955 523 N HN 0.035 nan 8.380 nan 0.000 0.555 524 R N -0.901 119.572 120.500 -0.044 0.000 2.316 524 R HA 0.100 4.441 4.340 0.000 0.000 0.202 524 R C 1.207 177.491 176.300 -0.026 0.000 1.029 524 R CA 1.369 57.444 56.100 -0.043 0.000 1.018 524 R CB -1.361 28.908 30.300 -0.053 0.000 0.888 524 R HN 0.840 nan 8.270 nan 0.000 0.471 525 T N -2.346 112.198 114.554 -0.016 0.000 3.113 525 T HA 0.120 4.470 4.350 0.000 0.000 0.256 525 T C 0.498 175.202 174.700 0.008 0.000 1.131 525 T CA -0.222 61.876 62.100 -0.004 0.000 1.074 525 T CB -0.004 68.865 68.868 0.000 0.000 0.944 525 T HN 0.061 nan 8.240 nan 0.000 0.516 526 L N 2.796 124.022 121.223 0.004 0.000 2.283 526 L HA 0.517 4.858 4.340 0.000 0.000 0.287 526 L C -0.287 176.593 176.870 0.016 0.000 1.073 526 L CA -0.299 54.553 54.840 0.020 0.000 0.822 526 L CB 0.626 42.694 42.059 0.015 0.000 1.186 526 L HN 0.045 nan 8.230 nan 0.000 0.436 527 S N 3.527 119.245 115.700 0.029 0.000 2.584 527 S HA 0.888 5.358 4.470 0.000 0.000 0.273 527 S C -0.031 174.589 174.600 0.033 0.000 1.311 527 S CA -0.044 58.170 58.200 0.025 0.000 1.034 527 S CB 1.275 64.492 63.200 0.029 0.000 0.939 527 S HN 0.939 nan 8.310 nan 0.000 0.513 528 A N 1.286 124.124 122.820 0.029 0.000 2.588 528 A HA 0.909 5.230 4.320 0.000 0.000 0.290 528 A C 0.056 177.669 177.584 0.048 0.000 1.136 528 A CA -0.221 51.844 52.037 0.045 0.000 0.681 528 A CB 0.904 19.928 19.000 0.039 0.000 1.282 528 A HN 0.894 nan 8.150 nan 0.000 0.421 529 G N -1.258 107.593 108.800 0.084 0.000 3.359 529 G HA2 0.511 4.471 3.960 0.000 0.000 0.187 529 G HA3 0.511 4.471 3.960 0.000 0.000 0.187 529 G C -0.851 174.124 174.900 0.124 0.000 1.294 529 G CA -0.432 44.716 45.100 0.079 0.000 0.769 529 G HN 0.590 nan 8.290 nan 0.000 0.733 530 Y N 1.424 121.791 120.300 0.113 0.000 2.683 530 Y HA 0.350 4.900 4.550 0.000 0.000 0.340 530 Y C 1.241 177.249 175.900 0.180 0.000 1.245 530 Y CA 1.053 59.257 58.100 0.173 0.000 1.485 530 Y CB 0.710 39.234 38.460 0.107 0.000 1.328 530 Y HN 0.453 nan 8.280 nan 0.000 0.603 531 T N -0.572 114.232 114.554 0.418 0.000 2.912 531 T HA 0.604 4.954 4.350 0.000 0.000 0.299 531 T C -0.692 174.218 174.700 0.350 0.000 1.052 531 T CA -0.879 61.398 62.100 0.294 0.000 0.996 531 T CB 1.915 70.870 68.868 0.145 0.000 1.070 531 T HN 0.621 nan 8.240 nan 0.000 0.465 532 T N 1.204 115.930 114.554 0.286 0.000 2.912 532 T HA 0.659 5.009 4.350 0.000 0.000 0.299 532 T C -1.157 173.654 174.700 0.184 0.000 1.052 532 T CA -0.337 61.922 62.100 0.265 0.000 0.996 532 T CB 1.819 70.875 68.868 0.314 0.000 1.070 532 T HN 0.837 nan 8.240 nan 0.000 0.465 533 T N 3.010 117.639 114.554 0.125 0.000 2.812 533 T HA 0.663 5.014 4.350 0.000 0.000 0.282 533 T C -1.061 173.670 174.700 0.052 0.000 0.990 533 T CA -0.555 61.584 62.100 0.065 0.000 0.960 533 T CB 1.482 70.401 68.868 0.085 0.000 0.948 533 T HN 0.532 nan 8.240 nan 0.000 0.438 534 S N 1.742 117.403 115.700 -0.066 0.000 2.614 534 S HA 0.587 5.057 4.470 0.000 0.000 0.288 534 S C -0.550 173.799 174.600 -0.417 0.000 1.137 534 S CA -0.593 57.545 58.200 -0.105 0.000 0.992 534 S CB 0.314 63.568 63.200 0.090 0.000 1.026 534 S HN 0.863 nan 8.310 nan 0.000 0.486 535 c N 5.006 122.954 118.600 -1.086 0.000 2.397 535 c HA 0.856 5.426 4.570 0.000 0.000 0.343 535 c C 0.073 173.819 174.090 -0.573 0.000 1.188 535 c CA -0.772 55.032 56.329 -0.876 0.000 1.992 535 c CB -0.094 41.785 42.510 -1.052 0.000 2.358 535 c HN 0.887 nan 8.230 nan 0.000 0.518 536 I N -0.267 120.095 120.570 -0.346 0.000 3.174 536 I HA 0.869 5.039 4.170 0.000 0.000 0.313 536 I C -0.235 175.816 176.117 -0.109 0.000 1.155 536 I CA -0.382 60.818 61.300 -0.167 0.000 0.977 536 I CB 2.208 40.158 38.000 -0.084 0.000 1.248 536 I HN 0.637 nan 8.210 nan 0.000 0.453 537 T N -1.600 112.951 114.554 -0.005 0.000 2.887 537 T HA 0.451 4.802 4.350 0.000 0.000 0.288 537 T C -1.033 173.777 174.700 0.184 0.000 1.021 537 T CA -0.494 61.669 62.100 0.106 0.000 1.000 537 T CB 1.287 70.237 68.868 0.136 0.000 1.034 537 T HN 0.874 nan 8.240 nan 0.000 0.467 538 H N 1.940 121.099 119.070 0.148 0.000 2.762 538 H HA 0.232 4.788 4.556 0.000 0.000 0.310 538 H C -0.758 174.685 175.328 0.192 0.000 1.004 538 H CA -1.072 55.020 56.048 0.072 0.000 1.267 538 H CB 0.310 30.150 29.762 0.130 0.000 1.437 538 H HN 0.886 nan 8.280 nan 0.000 0.498 539 Y N 5.371 125.670 120.300 -0.001 0.000 3.001 539 Y HA -0.436 4.114 4.550 0.000 0.000 0.199 539 Y C 0.748 176.657 175.900 0.015 0.000 1.320 539 Y CA 0.767 58.836 58.100 -0.052 0.000 0.974 539 Y CB -1.668 36.673 38.460 -0.199 0.000 1.291 539 Y HN 0.878 nan 8.280 nan 0.000 0.465 540 N N -2.342 116.487 118.700 0.214 0.000 2.849 540 N HA -0.247 4.493 4.740 0.000 0.000 0.200 540 N C 0.397 176.055 175.510 0.248 0.000 1.129 540 N CA 1.587 54.763 53.050 0.209 0.000 1.320 540 N CB -0.631 37.935 38.487 0.131 0.000 0.945 540 N HN 0.646 nan 8.380 nan 0.000 0.554 541 K N 1.832 122.360 120.400 0.213 0.000 2.276 541 K HA 0.467 4.787 4.320 0.000 0.000 0.283 541 K C 0.403 177.088 176.600 0.141 0.000 1.044 541 K CA 0.256 56.643 56.287 0.167 0.000 0.944 541 K CB 0.539 33.103 32.500 0.107 0.000 1.012 541 K HN 0.223 nan 8.250 nan 0.000 0.472 542 G N 3.038 111.886 108.800 0.080 0.000 2.377 542 G HA2 0.407 4.367 3.960 0.000 0.000 0.299 542 G HA3 0.407 4.367 3.960 0.000 0.000 0.299 542 G C -1.481 173.157 174.900 -0.437 0.000 1.150 542 G CA -0.343 44.662 45.100 -0.158 0.000 0.847 542 G HN 0.532 nan 8.290 nan 0.000 0.501 543 Y N -0.740 119.428 120.300 -0.221 0.000 2.581 543 Y HA 0.568 5.118 4.550 0.000 0.000 0.345 543 Y C 0.046 175.680 175.900 -0.442 0.000 1.036 543 Y CA -0.883 57.045 58.100 -0.286 0.000 1.042 543 Y CB 2.163 40.402 38.460 -0.367 0.000 1.289 543 Y HN 0.619 nan 8.280 nan 0.000 0.471 544 c N 1.743 120.168 118.600 -0.291 0.000 2.626 544 c HA 0.662 5.232 4.570 0.000 0.000 0.310 544 c C -0.896 172.739 174.090 -0.760 0.000 1.191 544 c CA -1.197 54.823 56.329 -0.515 0.000 1.517 544 c CB 0.384 42.669 42.510 -0.374 0.000 2.102 544 c HN 0.642 nan 8.230 nan 0.000 0.479 545 F N 2.262 121.917 119.950 -0.491 0.000 2.450 545 F HA 0.530 5.058 4.527 0.000 0.000 0.332 545 F C 0.754 176.220 175.800 -0.557 0.000 1.093 545 F CA -0.287 57.472 58.000 -0.400 0.000 1.003 545 F CB 1.067 39.895 39.000 -0.287 0.000 1.151 545 F HN 0.503 nan 8.300 nan 0.000 0.474 546 H N 3.947 123.146 119.070 0.216 0.000 2.667 546 H HA 0.502 5.058 4.556 0.000 0.000 0.353 546 H C -0.921 174.534 175.328 0.211 0.000 1.072 546 H CA -0.584 55.570 56.048 0.177 0.000 1.214 546 H CB 2.445 32.307 29.762 0.168 0.000 1.600 546 H HN 0.454 nan 8.280 nan 0.000 0.527 547 I N 3.061 123.787 120.570 0.260 0.000 2.406 547 I HA 0.302 4.472 4.170 0.000 0.000 0.290 547 I C -0.400 175.875 176.117 0.264 0.000 0.999 547 I CA -0.912 60.507 61.300 0.199 0.000 1.124 547 I CB 2.064 40.102 38.000 0.063 0.000 1.289 547 I HN 0.147 nan 8.210 nan 0.000 0.441 548 V N 5.636 125.737 119.914 0.311 0.000 2.577 548 V HA 0.249 4.369 4.120 0.000 0.000 0.303 548 V C -0.202 176.035 176.094 0.237 0.000 1.042 548 V CA -0.837 61.630 62.300 0.278 0.000 0.872 548 V CB 1.984 33.972 31.823 0.275 0.000 0.998 548 V HN 0.661 nan 8.190 nan 0.000 0.423 549 E N 4.638 124.961 120.200 0.204 0.000 2.299 549 E HA 0.265 4.615 4.350 0.000 0.000 0.272 549 E C -0.852 175.816 176.600 0.113 0.000 1.043 549 E CA -0.204 56.289 56.400 0.155 0.000 0.895 549 E CB 0.857 30.669 29.700 0.186 0.000 1.011 549 E HN 0.328 nan 8.360 nan 0.000 0.432 550 I N 3.264 123.875 120.570 0.067 0.000 2.377 550 I HA 0.148 4.318 4.170 0.000 0.000 0.293 550 I C 0.343 176.417 176.117 -0.072 0.000 0.987 550 I CA -0.760 60.569 61.300 0.048 0.000 1.185 550 I CB 1.255 39.322 38.000 0.112 0.000 1.341 550 I HN 0.443 nan 8.210 nan 0.000 0.455 551 N N 5.363 124.062 118.700 -0.001 0.000 2.488 551 N HA 0.143 4.883 4.740 0.000 0.000 0.274 551 N C -0.635 174.938 175.510 0.105 0.000 1.111 551 N CA -0.073 52.976 53.050 -0.001 0.000 0.974 551 N CB 0.495 39.007 38.487 0.042 0.000 1.089 551 N HN 0.500 nan 8.380 nan 0.000 0.465 552 H N 2.940 122.041 119.070 0.052 0.000 2.556 552 H HA 0.126 4.682 4.556 0.000 0.000 0.240 552 H C 0.868 176.218 175.328 0.037 0.000 1.543 552 H CA -0.503 55.571 56.048 0.043 0.000 1.287 552 H CB 1.045 30.832 29.762 0.042 0.000 1.529 552 H HN 0.503 nan 8.280 nan 0.000 0.553 553 K N 0.969 121.455 120.400 0.142 0.000 2.173 553 K HA -0.216 4.104 4.320 0.000 0.000 0.207 553 K C 2.165 178.810 176.600 0.074 0.000 1.046 553 K CA 1.670 58.008 56.287 0.085 0.000 0.929 553 K CB 0.142 32.678 32.500 0.061 0.000 0.720 553 K HN 0.516 nan 8.250 nan 0.000 0.453 554 S N 1.108 116.853 115.700 0.075 0.000 2.369 554 S HA -0.211 4.259 4.470 0.000 0.000 0.225 554 S C 1.743 176.376 174.600 0.056 0.000 1.043 554 S CA 1.538 59.768 58.200 0.050 0.000 1.074 554 S CB -0.617 62.601 63.200 0.030 0.000 0.962 554 S HN 0.304 nan 8.310 nan 0.000 0.433 555 L N 1.430 122.701 121.223 0.081 0.000 2.607 555 L HA 0.353 4.693 4.340 0.000 0.000 0.228 555 L C 0.496 177.413 176.870 0.077 0.000 1.123 555 L CA -0.021 54.864 54.840 0.076 0.000 0.890 555 L CB -1.029 41.085 42.059 0.092 0.000 1.103 555 L HN 0.378 nan 8.230 nan 0.000 0.468 556 N N 0.387 119.135 118.700 0.080 0.000 2.725 556 N HA -0.167 4.573 4.740 0.000 0.000 0.249 556 N C 0.040 175.589 175.510 0.066 0.000 1.103 556 N CA 0.646 53.736 53.050 0.066 0.000 0.707 556 N CB -0.754 37.764 38.487 0.051 0.000 1.043 556 N HN 0.599 nan 8.380 nan 0.000 0.553 557 T N -2.389 112.213 114.554 0.080 0.000 2.910 557 T HA 0.812 5.162 4.350 0.000 0.000 0.287 557 T C -0.121 174.571 174.700 -0.013 0.000 1.050 557 T CA -0.917 61.215 62.100 0.054 0.000 1.011 557 T CB 2.459 71.374 68.868 0.078 0.000 1.195 557 T HN 0.087 nan 8.240 nan 0.000 0.540 558 L N 0.598 121.797 121.223 -0.041 0.000 2.323 558 L HA 0.793 5.133 4.340 0.000 0.000 0.265 558 L C -0.877 175.908 176.870 -0.141 0.000 1.012 558 L CA -1.036 53.742 54.840 -0.103 0.000 0.820 558 L CB 2.203 44.263 42.059 0.003 0.000 1.334 558 L HN 0.778 nan 8.230 nan 0.000 0.427 559 Q N 2.406 122.088 119.800 -0.197 0.000 2.280 559 Q HA 0.441 4.781 4.340 0.000 0.000 0.259 559 Q C -2.790 173.199 176.000 -0.018 0.000 0.964 559 Q CA -1.391 54.349 55.803 -0.105 0.000 0.844 559 Q CB 2.670 31.314 28.738 -0.158 0.000 1.334 559 Q HN 0.096 nan 8.270 nan 0.000 0.423 560 P HA 0.242 nan 4.420 nan 0.000 0.271 560 P C -1.111 176.213 177.300 0.040 0.000 1.218 560 P CA -0.090 63.067 63.100 0.094 0.000 0.780 560 P CB 0.604 32.404 31.700 0.166 0.000 0.901 561 M N 3.035 122.654 119.600 0.032 0.000 2.501 561 M HA 0.500 4.980 4.480 0.000 0.000 0.293 561 M C -1.794 174.356 176.300 -0.251 0.000 1.192 561 M CA -1.248 53.967 55.300 -0.143 0.000 0.886 561 M CB 1.735 34.225 32.600 -0.182 0.000 1.710 561 M HN 0.093 nan 8.290 nan 0.000 0.457 562 L N 3.503 124.481 121.223 -0.409 0.000 2.325 562 L HA 0.727 5.067 4.340 0.000 0.000 0.279 562 L C -2.001 174.530 176.870 -0.565 0.000 1.054 562 L CA 0.235 54.888 54.840 -0.311 0.000 0.804 562 L CB 1.109 43.021 42.059 -0.245 0.000 1.200 562 L HN 0.686 nan 8.230 nan 0.000 0.436 563 F N 2.911 122.932 119.950 0.117 0.000 2.588 563 F HA 0.685 5.212 4.527 0.000 0.000 0.314 563 F C -0.424 175.512 175.800 0.228 0.000 1.069 563 F CA -0.771 57.322 58.000 0.155 0.000 0.931 563 F CB 2.034 41.121 39.000 0.144 0.000 1.260 563 F HN 0.242 nan 8.300 nan 0.000 0.465 564 K N 0.612 121.222 120.400 0.349 0.000 2.468 564 K HA 0.700 5.020 4.320 0.000 0.000 0.252 564 K C -0.975 175.755 176.600 0.218 0.000 0.932 564 K CA -0.795 55.604 56.287 0.187 0.000 0.794 564 K CB 2.335 34.877 32.500 0.070 0.000 1.241 564 K HN 0.691 nan 8.250 nan 0.000 0.428 565 T N -1.611 113.067 114.554 0.207 0.000 2.896 565 T HA 0.476 4.827 4.350 0.000 0.000 0.297 565 T C -0.714 174.075 174.700 0.148 0.000 1.108 565 T CA -1.058 61.182 62.100 0.233 0.000 1.004 565 T CB 1.461 70.563 68.868 0.390 0.000 1.159 565 T HN 0.384 nan 8.240 nan 0.000 0.499 566 E N 1.112 121.341 120.200 0.049 0.000 2.197 566 E HA 0.385 4.735 4.350 0.000 0.000 0.281 566 E C -0.242 176.215 176.600 -0.238 0.000 0.995 566 E CA -0.668 55.624 56.400 -0.179 0.000 0.808 566 E CB 1.329 30.914 29.700 -0.191 0.000 1.093 566 E HN 0.529 nan 8.360 nan 0.000 0.394 567 I N 5.635 126.026 120.570 -0.298 0.000 2.533 567 I HA 0.034 4.204 4.170 0.000 0.000 0.284 567 I C -1.590 174.332 176.117 -0.325 0.000 1.109 567 I CA -1.476 59.593 61.300 -0.384 0.000 1.412 567 I CB 0.347 38.306 38.000 -0.068 0.000 1.396 567 I HN 0.268 nan 8.210 nan 0.000 0.543 568 P HA 0.043 nan 4.420 nan 0.000 0.225 568 P C -0.455 176.791 177.300 -0.091 0.000 1.768 568 P CA -0.082 62.870 63.100 -0.247 0.000 0.943 568 P CB -0.085 31.452 31.700 -0.272 0.000 1.936 569 K N 1.605 121.984 120.400 -0.035 0.000 2.172 569 K HA 0.406 4.726 4.320 0.000 0.000 0.276 569 K C -0.237 176.287 176.600 -0.126 0.000 1.013 569 K CA -0.338 55.933 56.287 -0.026 0.000 0.913 569 K CB 0.824 33.299 32.500 -0.042 0.000 1.055 569 K HN 0.219 nan 8.250 nan 0.000 0.461 570 S N 1.844 117.445 115.700 -0.166 0.000 2.599 570 S HA 0.497 4.967 4.470 0.000 0.000 0.287 570 S C -0.980 173.483 174.600 -0.228 0.000 1.105 570 S CA -0.956 57.147 58.200 -0.162 0.000 0.899 570 S CB 1.317 64.456 63.200 -0.102 0.000 1.100 570 S HN 0.597 nan 8.310 nan 0.000 0.482 571 c N 2.505 120.989 118.600 -0.194 0.000 2.291 571 c HA 0.801 5.371 4.570 0.000 0.000 0.322 571 c C 0.688 174.696 174.090 -0.138 0.000 1.205 571 c CA -0.297 55.910 56.329 -0.203 0.000 1.495 571 c CB -0.232 42.160 42.510 -0.198 0.000 2.127 571 c HN 0.932 nan 8.230 nan 0.000 0.452 572 S N 0.000 115.625 115.700 -0.125 0.000 2.498 572 S HA 0.000 4.470 4.470 0.000 0.000 0.327 572 S CA 0.000 58.150 58.200 -0.084 0.000 1.107 572 S CB 0.000 63.161 63.200 -0.064 0.000 0.593 572 S HN 0.000 nan 8.310 nan 0.000 0.517