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 1v3c_1_B 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 0.000 176.016 176.117 -0.169 0.000 1.063 142 I CA 0.000 61.289 61.300 -0.019 0.000 1.566 142 I CB 0.000 37.984 38.000 -0.027 0.000 1.214 143 T N -1.824 112.658 114.554 -0.120 0.000 2.831 143 T HA 0.509 4.859 4.350 0.000 0.000 0.287 143 T C -0.270 174.403 174.700 -0.046 0.000 1.070 143 T CA -0.561 61.425 62.100 -0.189 0.000 1.010 143 T CB 1.324 70.079 68.868 -0.189 0.000 1.264 143 T HN 0.080 nan 8.240 nan 0.000 0.532 144 H N 1.090 120.157 119.070 -0.005 0.000 2.998 144 H HA 0.183 4.739 4.556 0.000 0.000 0.353 144 H C 0.090 175.420 175.328 0.005 0.000 1.099 144 H CA 0.276 56.330 56.048 0.011 0.000 1.393 144 H CB 0.075 29.845 29.762 0.013 0.000 1.343 144 H HN 0.598 nan 8.280 nan 0.000 0.609 145 D N 0.483 120.961 120.400 0.129 0.000 2.419 145 D HA -0.038 4.603 4.640 0.000 0.000 0.236 145 D C 0.437 176.787 176.300 0.082 0.000 1.165 145 D CA -0.144 53.903 54.000 0.078 0.000 0.882 145 D CB 0.893 41.714 40.800 0.035 0.000 1.201 145 D HN 0.191 nan 8.370 nan 0.000 0.443 146 V N 1.804 121.776 119.914 0.096 0.000 2.901 146 V HA 0.288 4.408 4.120 0.000 0.000 0.307 146 V C 1.501 177.612 176.094 0.027 0.000 1.084 146 V CA 1.581 63.935 62.300 0.090 0.000 1.184 146 V CB 0.623 32.528 31.823 0.137 0.000 0.941 146 V HN 0.890 nan 8.190 nan 0.000 0.493 147 G N 4.899 113.627 108.800 -0.121 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 0.062 174.793 174.900 -0.283 0.000 0.982 147 G CA 0.288 45.062 45.100 -0.543 0.000 0.632 147 G HN 0.838 nan 8.290 nan 0.000 0.529 148 I N 1.644 122.163 120.570 -0.085 0.000 2.336 148 I HA 0.538 4.708 4.170 0.000 0.000 0.292 148 I C 0.385 176.492 176.117 -0.018 0.000 0.991 148 I CA -0.493 60.767 61.300 -0.065 0.000 1.227 148 I CB 1.459 39.377 38.000 -0.138 0.000 1.366 148 I HN 0.341 nan 8.210 nan 0.000 0.466 149 K N 5.682 126.075 120.400 -0.011 0.000 2.556 149 K HA 0.613 4.933 4.320 0.000 0.000 0.274 149 K C -3.141 173.486 176.600 0.045 0.000 0.966 149 K CA -2.059 54.257 56.287 0.047 0.000 0.865 149 K CB 1.545 34.087 32.500 0.070 0.000 1.444 149 K HN 0.019 nan 8.250 nan 0.000 0.433 150 P HA -0.036 nan 4.420 nan 0.000 0.265 150 P C -0.496 176.873 177.300 0.115 0.000 1.193 150 P CA -0.255 62.915 63.100 0.115 0.000 0.765 150 P CB 0.400 32.208 31.700 0.180 0.000 0.823 151 L N 3.928 125.191 121.223 0.066 0.000 2.477 151 L HA 0.118 4.458 4.340 0.000 0.000 0.272 151 L C 0.433 177.425 176.870 0.202 0.000 1.157 151 L CA 0.011 54.880 54.840 0.048 0.000 0.889 151 L CB -0.032 41.906 42.059 -0.201 0.000 1.158 151 L HN 0.315 nan 8.230 nan 0.000 0.473 152 N N 6.911 125.724 118.700 0.188 0.000 2.485 152 N HA 0.307 5.047 4.740 0.000 0.000 0.243 152 N C -2.005 173.660 175.510 0.258 0.000 0.987 152 N CA -2.322 50.851 53.050 0.205 0.000 0.940 152 N CB 1.634 40.231 38.487 0.184 0.000 1.122 152 N HN 0.319 nan 8.380 nan 0.000 0.509 153 P HA -0.161 nan 4.420 nan 0.000 0.218 153 P C 0.594 178.095 177.300 0.335 0.000 1.152 153 P CA 1.271 64.550 63.100 0.298 0.000 0.857 153 P CB 0.358 32.159 31.700 0.168 0.000 0.787 154 D N -1.454 119.101 120.400 0.259 0.000 2.144 154 D HA -0.153 4.487 4.640 0.000 0.000 0.199 154 D C 1.369 177.795 176.300 0.210 0.000 0.984 154 D CA 1.154 55.285 54.000 0.219 0.000 0.834 154 D CB -0.213 40.688 40.800 0.169 0.000 0.955 154 D HN 0.091 nan 8.370 nan 0.000 0.465 155 D N -1.133 119.402 120.400 0.224 0.000 2.277 155 D HA -0.052 4.588 4.640 0.000 0.000 0.209 155 D C 1.460 177.895 176.300 0.226 0.000 0.970 155 D CA 0.154 54.269 54.000 0.191 0.000 0.874 155 D CB -0.220 40.685 40.800 0.176 0.000 0.982 155 D HN 0.252 nan 8.370 nan 0.000 0.504 156 F N 0.186 120.237 119.950 0.168 0.000 2.187 156 F HA 0.022 4.549 4.527 0.000 0.000 0.295 156 F C 1.064 177.003 175.800 0.232 0.000 1.091 156 F CA 0.613 58.723 58.000 0.185 0.000 1.308 156 F CB 0.118 39.251 39.000 0.222 0.000 1.030 156 F HN -0.039 nan 8.300 nan 0.000 0.487 157 W N 4.791 126.122 121.300 0.052 0.000 1.694 157 W HA 0.259 4.919 4.660 -0.000 0.000 0.425 157 W C -0.482 175.993 176.519 -0.073 0.000 0.615 157 W CA -0.169 57.140 57.345 -0.060 0.000 2.237 157 W CB -0.435 29.085 29.460 0.100 0.000 1.478 157 W HN -0.051 nan 8.180 nan 0.000 0.427 158 R N 0.487 120.834 120.500 -0.255 0.000 2.837 158 R HA 0.539 4.879 4.340 0.000 0.000 0.271 158 R C -1.205 174.926 176.300 -0.282 0.000 0.993 158 R CA -0.596 55.384 56.100 -0.200 0.000 0.931 158 R CB 2.145 32.406 30.300 -0.065 0.000 1.206 158 R HN -0.043 nan 8.270 nan 0.000 0.474 159 c N -0.178 118.297 118.600 -0.208 0.000 2.802 159 c HA 0.323 4.893 4.570 0.000 0.000 0.307 159 c C 1.661 175.680 174.090 -0.118 0.000 1.222 159 c CA -0.457 55.756 56.329 -0.193 0.000 1.580 159 c CB 2.112 44.499 42.510 -0.205 0.000 2.119 159 c HN 0.883 nan 8.230 nan 0.000 0.479 160 T N 0.870 115.361 114.554 -0.105 0.000 3.014 160 T HA 0.081 4.431 4.350 0.000 0.000 0.263 160 T C 0.493 175.155 174.700 -0.063 0.000 1.078 160 T CA 1.351 63.409 62.100 -0.070 0.000 1.135 160 T CB -0.094 68.736 68.868 -0.064 0.000 0.895 160 T HN 0.948 nan 8.240 nan 0.000 0.480 161 S N -1.352 114.303 115.700 -0.076 0.000 2.543 161 S HA 0.631 5.101 4.470 0.000 0.000 0.274 161 S C 0.015 174.567 174.600 -0.079 0.000 1.149 161 S CA -0.370 57.792 58.200 -0.064 0.000 0.866 161 S CB 1.337 64.506 63.200 -0.052 0.000 1.111 161 S HN 0.768 nan 8.310 nan 0.000 0.457 162 G N 0.701 109.460 108.800 -0.067 0.000 2.693 162 G HA2 -0.027 3.933 3.960 0.000 0.000 0.226 162 G HA3 -0.027 3.933 3.960 0.000 0.000 0.226 162 G C -1.212 173.633 174.900 -0.092 0.000 1.354 162 G CA -0.287 44.770 45.100 -0.072 0.000 0.873 162 G HN 1.242 nan 8.290 nan 0.000 0.562 163 L N 1.527 122.689 121.223 -0.102 0.000 2.354 163 L HA 0.612 4.952 4.340 0.000 0.000 0.269 163 L C -1.909 174.831 176.870 -0.216 0.000 1.005 163 L CA -2.063 52.703 54.840 -0.123 0.000 0.819 163 L CB 2.612 44.638 42.059 -0.056 0.000 1.311 163 L HN 0.543 nan 8.230 nan 0.000 0.423 164 P HA 0.270 nan 4.420 nan 0.000 0.282 164 P C -1.181 175.820 177.300 -0.497 0.000 1.249 164 P CA -0.264 62.433 63.100 -0.673 0.000 0.806 164 P CB 1.755 32.682 31.700 -1.287 0.000 0.984 165 S N 1.807 117.277 115.700 -0.383 0.000 2.615 165 S HA 0.494 4.964 4.470 0.000 0.000 0.269 165 S C -0.784 173.895 174.600 0.131 0.000 1.161 165 S CA -1.002 57.233 58.200 0.059 0.000 0.817 165 S CB 0.589 63.839 63.200 0.083 0.000 1.131 165 S HN 0.247 nan 8.310 nan 0.000 0.467 166 L N 1.676 123.085 121.223 0.309 0.000 2.349 166 L HA 0.467 4.807 4.340 0.000 0.000 0.275 166 L C 0.182 177.111 176.870 0.100 0.000 1.115 166 L CA -0.555 54.423 54.840 0.229 0.000 0.820 166 L CB 0.885 43.095 42.059 0.253 0.000 1.135 166 L HN 0.761 nan 8.230 nan 0.000 0.445 167 M N 1.624 121.245 119.600 0.035 0.000 2.318 167 M HA 0.393 4.873 4.480 0.000 0.000 0.347 167 M C 0.335 176.645 176.300 0.017 0.000 1.175 167 M CA -0.488 54.819 55.300 0.011 0.000 1.075 167 M CB 1.508 34.095 32.600 -0.022 0.000 1.614 167 M HN 0.352 nan 8.290 nan 0.000 0.456 168 K N 0.328 120.741 120.400 0.021 0.000 2.167 168 K HA 0.101 4.421 4.320 0.000 0.000 0.203 168 K C -0.033 176.573 176.600 0.010 0.000 1.052 168 K CA 0.875 57.176 56.287 0.023 0.000 0.956 168 K CB 0.227 32.742 32.500 0.025 0.000 0.735 168 K HN 0.747 nan 8.250 nan 0.000 0.451 169 T N 2.163 116.717 114.554 0.000 0.000 2.893 169 T HA 0.290 4.640 4.350 0.000 0.000 0.293 169 T C -2.664 172.027 174.700 -0.016 0.000 1.027 169 T CA -1.423 60.674 62.100 -0.006 0.000 0.988 169 T CB 2.394 71.260 68.868 -0.003 0.000 1.043 169 T HN -0.000 nan 8.240 nan 0.000 0.461 170 P HA 0.340 nan 4.420 nan 0.000 0.281 170 P C -0.552 176.742 177.300 -0.011 0.000 1.249 170 P CA -0.712 62.381 63.100 -0.011 0.000 0.810 170 P CB 1.015 32.709 31.700 -0.011 0.000 1.008 171 K N 2.011 122.411 120.400 -0.001 0.000 2.485 171 K HA 0.071 4.391 4.320 0.000 0.000 0.277 171 K C 0.777 177.382 176.600 0.008 0.000 0.990 171 K CA -0.317 55.974 56.287 0.007 0.000 0.994 171 K CB -0.092 32.415 32.500 0.011 0.000 0.906 171 K HN 0.454 nan 8.250 nan 0.000 0.488 172 I N 0.814 121.394 120.570 0.018 0.000 2.892 172 I HA 0.092 4.262 4.170 0.000 0.000 0.287 172 I C -0.180 175.962 176.117 0.041 0.000 1.205 172 I CA -0.041 61.276 61.300 0.027 0.000 1.409 172 I CB 0.465 38.517 38.000 0.087 0.000 1.367 172 I HN 0.514 nan 8.210 nan 0.000 0.597 173 R N 4.291 124.821 120.500 0.050 0.000 2.795 173 R HA 0.634 4.974 4.340 0.000 0.000 0.275 173 R C -1.160 175.192 176.300 0.087 0.000 0.981 173 R CA -1.046 55.089 56.100 0.057 0.000 0.917 173 R CB 2.088 32.414 30.300 0.045 0.000 1.202 173 R HN 0.569 nan 8.270 nan 0.000 0.469 174 L N 2.585 123.868 121.223 0.100 0.000 2.439 174 L HA 0.278 4.618 4.340 0.000 0.000 0.269 174 L C 0.188 177.129 176.870 0.118 0.000 1.179 174 L CA 0.255 55.181 54.840 0.143 0.000 0.828 174 L CB 0.486 42.653 42.059 0.180 0.000 1.106 174 L HN 0.441 nan 8.230 nan 0.000 0.467 175 M N 5.371 125.046 119.600 0.125 0.000 2.069 175 M HA 0.292 4.772 4.480 0.000 0.000 0.349 175 M C -2.051 174.296 176.300 0.079 0.000 1.194 175 M CA -1.734 53.622 55.300 0.093 0.000 1.081 175 M CB 0.998 33.654 32.600 0.092 0.000 1.500 175 M HN 0.315 nan 8.290 nan 0.000 0.438 176 P HA 0.512 nan 4.420 nan 0.000 0.282 176 P C 0.144 177.458 177.300 0.022 0.000 1.286 176 P CA 0.172 63.297 63.100 0.042 0.000 0.777 176 P CB 0.770 32.494 31.700 0.040 0.000 1.184 177 G N -1.123 107.680 108.800 0.006 0.000 2.392 177 G HA2 0.119 4.079 3.960 0.000 0.000 0.677 177 G HA3 0.119 4.079 3.960 0.000 0.000 0.677 177 G C -3.017 171.870 174.900 -0.022 0.000 1.334 177 G CA -0.722 44.375 45.100 -0.004 0.000 0.961 177 G HN 0.677 nan 8.290 nan 0.000 0.616 178 P HA 0.535 nan 4.420 nan 0.000 0.271 178 P C 0.354 177.622 177.300 -0.053 0.000 1.218 178 P CA 0.523 63.602 63.100 -0.036 0.000 0.780 178 P CB 1.321 33.006 31.700 -0.026 0.000 0.901 179 G N 0.899 109.657 108.800 -0.071 0.000 2.481 179 G HA2 0.544 4.504 3.960 0.000 0.000 0.315 179 G HA3 0.544 4.504 3.960 0.000 0.000 0.315 179 G C -1.730 173.122 174.900 -0.079 0.000 1.231 179 G CA -0.527 44.513 45.100 -0.099 0.000 0.968 179 G HN 0.473 nan 8.290 nan 0.000 0.482 180 L N 1.789 122.960 121.223 -0.085 0.000 2.481 180 L HA 0.517 4.857 4.340 0.000 0.000 0.255 180 L C -0.824 176.016 176.870 -0.049 0.000 1.192 180 L CA -0.254 54.556 54.840 -0.049 0.000 0.924 180 L CB 0.582 42.627 42.059 -0.024 0.000 1.179 180 L HN 0.379 nan 8.230 nan 0.000 0.491 181 L N 2.244 123.437 121.223 -0.050 0.000 2.346 181 L HA 0.798 5.138 4.340 0.000 0.000 0.274 181 L C 0.695 177.620 176.870 0.091 0.000 1.007 181 L CA -1.026 53.809 54.840 -0.007 0.000 0.818 181 L CB 1.846 43.837 42.059 -0.113 0.000 1.284 181 L HN 0.507 nan 8.230 nan 0.000 0.424 182 A N 4.234 127.162 122.820 0.180 0.000 2.555 182 A HA 0.437 4.757 4.320 0.000 0.000 0.233 182 A C -0.071 177.568 177.584 0.092 0.000 1.060 182 A CA 0.329 52.432 52.037 0.111 0.000 0.759 182 A CB 0.104 19.168 19.000 0.107 0.000 0.995 182 A HN 0.773 nan 8.150 nan 0.000 0.506 183 M N 0.842 120.473 119.600 0.051 0.000 2.667 183 M HA 0.697 5.177 4.480 0.000 0.000 0.286 183 M C -2.909 173.407 176.300 0.026 0.000 1.270 183 M CA -2.111 53.220 55.300 0.052 0.000 0.826 183 M CB 1.063 33.691 32.600 0.047 0.000 1.743 183 M HN 0.263 nan 8.290 nan 0.000 0.460 184 P HA 0.316 nan 4.420 nan 0.000 0.274 184 P C -0.036 177.265 177.300 0.001 0.000 1.256 184 P CA -0.307 62.804 63.100 0.019 0.000 0.795 184 P CB 0.483 32.211 31.700 0.047 0.000 1.038 185 T N -4.467 110.081 114.554 -0.010 0.000 3.296 185 T HA 0.333 4.683 4.350 0.000 0.000 0.285 185 T C -0.087 174.616 174.700 0.006 0.000 1.014 185 T CA -0.346 61.747 62.100 -0.012 0.000 0.920 185 T CB -1.020 67.827 68.868 -0.034 0.000 1.143 185 T HN 0.538 nan 8.240 nan 0.000 0.522 186 T N -2.384 112.182 114.554 0.021 0.000 2.933 186 T HA 0.501 4.851 4.350 0.000 0.000 0.305 186 T C 0.737 175.456 174.700 0.032 0.000 1.092 186 T CA -0.508 61.609 62.100 0.028 0.000 1.008 186 T CB 1.769 70.662 68.868 0.041 0.000 1.102 186 T HN -0.132 nan 8.240 nan 0.000 0.469 187 V N 1.531 121.461 119.914 0.027 0.000 2.913 187 V HA -0.033 4.087 4.120 0.000 0.000 0.260 187 V C 1.532 177.652 176.094 0.042 0.000 1.098 187 V CA 2.349 64.666 62.300 0.029 0.000 1.121 187 V CB -0.673 31.161 31.823 0.018 0.000 0.714 187 V HN 0.993 nan 8.190 nan 0.000 0.487 188 D N -0.497 119.930 120.400 0.044 0.000 2.340 188 D HA 0.167 4.807 4.640 0.000 0.000 0.217 188 D C 0.948 177.283 176.300 0.060 0.000 1.081 188 D CA 0.391 54.422 54.000 0.051 0.000 0.842 188 D CB -0.277 40.549 40.800 0.043 0.000 0.934 188 D HN 0.402 nan 8.370 nan 0.000 0.511 189 G N -0.064 108.774 108.800 0.063 0.000 2.527 189 G HA2 0.356 4.316 3.960 0.000 0.000 0.248 189 G HA3 0.356 4.316 3.960 0.000 0.000 0.248 189 G C -0.608 174.338 174.900 0.077 0.000 1.231 189 G CA -0.334 44.809 45.100 0.072 0.000 0.838 189 G HN 0.380 nan 8.290 nan 0.000 0.570 190 c N 2.043 120.689 118.600 0.077 0.000 2.698 190 c HA 0.724 5.294 4.570 0.000 0.000 0.309 190 c C -0.419 173.711 174.090 0.067 0.000 1.186 190 c CA -0.931 55.442 56.329 0.073 0.000 1.474 190 c CB 0.304 42.853 42.510 0.065 0.000 2.020 190 c HN 0.600 nan 8.230 nan 0.000 0.474 191 I N 6.150 126.756 120.570 0.061 0.000 2.406 191 I HA 0.586 4.756 4.170 0.000 0.000 0.290 191 I C -0.239 175.889 176.117 0.018 0.000 0.999 191 I CA -0.509 60.820 61.300 0.047 0.000 1.124 191 I CB 1.308 39.347 38.000 0.065 0.000 1.289 191 I HN 0.587 nan 8.210 nan 0.000 0.441 192 R N 2.441 122.927 120.500 -0.023 0.000 2.912 192 R HA 0.470 4.810 4.340 0.000 0.000 0.262 192 R C -0.129 176.035 176.300 -0.227 0.000 1.057 192 R CA -0.611 55.432 56.100 -0.094 0.000 0.981 192 R CB 1.366 31.631 30.300 -0.058 0.000 1.201 192 R HN 0.821 nan 8.270 nan 0.000 0.484 193 T N -1.459 112.789 114.554 -0.509 0.000 3.626 193 T HA -0.108 4.242 4.350 0.000 0.000 0.393 193 T C -1.967 172.465 174.700 -0.446 0.000 0.765 193 T CA -0.159 61.464 62.100 -0.794 0.000 2.006 193 T CB -1.697 66.862 68.868 -0.516 0.000 1.739 193 T HN 0.478 nan 8.240 nan 0.000 0.720 194 P HA 0.465 nan 4.420 nan 0.000 0.271 194 P C -0.210 177.048 177.300 -0.071 0.000 1.216 194 P CA -0.095 62.943 63.100 -0.105 0.000 0.776 194 P CB 1.484 33.296 31.700 0.186 0.000 0.881 195 S N 2.353 118.011 115.700 -0.071 0.000 2.557 195 S HA 0.607 5.077 4.470 0.000 0.000 0.291 195 S C -1.399 173.317 174.600 0.193 0.000 1.116 195 S CA -0.671 57.553 58.200 0.040 0.000 0.992 195 S CB 0.510 63.703 63.200 -0.013 0.000 1.028 195 S HN 0.371 nan 8.310 nan 0.000 0.484 196 L N 6.043 127.419 121.223 0.255 0.000 2.409 196 L HA 0.816 5.156 4.340 0.000 0.000 0.272 196 L C -1.435 175.585 176.870 0.249 0.000 0.980 196 L CA -0.418 54.603 54.840 0.301 0.000 0.826 196 L CB 1.778 43.997 42.059 0.268 0.000 1.268 196 L HN 0.488 nan 8.230 nan 0.000 0.407 197 V N 4.282 124.353 119.914 0.262 0.000 2.769 197 V HA 0.671 4.791 4.120 0.000 0.000 0.312 197 V C -0.246 176.002 176.094 0.257 0.000 1.061 197 V CA -0.677 61.762 62.300 0.232 0.000 0.931 197 V CB 1.831 33.773 31.823 0.199 0.000 1.010 197 V HN 0.653 nan 8.190 nan 0.000 0.433 198 I N 3.676 124.386 120.570 0.233 0.000 2.571 198 I HA 0.492 4.662 4.170 0.000 0.000 0.289 198 I C -0.774 175.487 176.117 0.240 0.000 1.115 198 I CA -0.415 61.041 61.300 0.260 0.000 1.045 198 I CB 2.324 40.447 38.000 0.204 0.000 1.238 198 I HN 0.928 nan 8.210 nan 0.000 0.424 199 N N 3.159 122.011 118.700 0.253 0.000 3.061 199 N HA 0.309 5.049 4.740 0.000 0.000 0.346 199 N C 0.103 175.763 175.510 0.251 0.000 1.392 199 N CA -0.638 52.531 53.050 0.199 0.000 0.762 199 N CB 0.416 38.977 38.487 0.124 0.000 1.367 199 N HN 0.337 nan 8.380 nan 0.000 0.607 200 D N -0.657 119.841 120.400 0.164 0.000 2.348 200 D HA 0.062 4.702 4.640 0.000 0.000 0.216 200 D C 1.225 177.573 176.300 0.081 0.000 0.970 200 D CA 0.751 54.855 54.000 0.173 0.000 0.889 200 D CB 0.348 41.212 40.800 0.107 0.000 0.912 200 D HN 0.407 nan 8.370 nan 0.000 0.524 201 L N -0.447 120.682 121.223 -0.157 0.000 2.515 201 L HA 0.274 4.614 4.340 0.000 0.000 0.202 201 L C 1.193 177.478 176.870 -0.975 0.000 1.056 201 L CA 0.203 54.770 54.840 -0.456 0.000 0.847 201 L CB 0.236 42.139 42.059 -0.259 0.000 1.131 201 L HN -0.087 nan 8.230 nan 0.000 0.484 202 I N -3.378 116.846 120.570 -0.576 0.000 3.466 202 I HA 0.527 4.697 4.170 0.000 0.000 0.311 202 I C -1.224 174.996 176.117 0.171 0.000 1.155 202 I CA -1.059 60.062 61.300 -0.297 0.000 0.959 202 I CB 2.169 40.054 38.000 -0.191 0.000 1.332 202 I HN -0.005 nan 8.210 nan 0.000 0.483 203 Y N 0.630 121.019 120.300 0.149 0.000 2.609 203 Y HA 0.952 5.502 4.550 0.000 0.000 0.342 203 Y C -1.221 174.761 175.900 0.136 0.000 1.058 203 Y CA -1.037 57.152 58.100 0.147 0.000 1.055 203 Y CB 1.491 40.008 38.460 0.095 0.000 1.292 203 Y HN 0.930 nan 8.280 nan 0.000 0.476 204 A N 2.092 125.013 122.820 0.167 0.000 2.515 204 A HA 0.698 5.018 4.320 0.000 0.000 0.298 204 A C -2.582 175.216 177.584 0.357 0.000 1.059 204 A CA -0.731 51.352 52.037 0.078 0.000 0.698 204 A CB 1.489 20.542 19.000 0.088 0.000 1.289 204 A HN 1.124 nan 8.150 nan 0.000 0.404 205 Y N 0.535 120.941 120.300 0.177 0.000 2.421 205 Y HA 0.724 5.274 4.550 -0.000 0.000 0.339 205 Y C -0.503 175.474 175.900 0.127 0.000 0.996 205 Y CA -0.234 57.976 58.100 0.185 0.000 1.046 205 Y CB 2.153 40.754 38.460 0.235 0.000 1.226 205 Y HN 0.816 nan 8.280 nan 0.000 0.445 206 T N 4.319 118.558 114.554 -0.525 0.000 2.900 206 T HA 0.779 5.129 4.350 0.000 0.000 0.295 206 T C -1.453 172.869 174.700 -0.630 0.000 1.044 206 T CA -0.233 61.593 62.100 -0.457 0.000 0.995 206 T CB 0.815 69.594 68.868 -0.148 0.000 1.072 206 T HN 0.936 nan 8.240 nan 0.000 0.473 207 S N 3.351 118.800 115.700 -0.418 0.000 2.607 207 S HA 0.564 5.034 4.470 0.000 0.000 0.273 207 S C -1.309 173.225 174.600 -0.108 0.000 1.148 207 S CA -1.047 56.986 58.200 -0.278 0.000 0.833 207 S CB 1.654 64.710 63.200 -0.240 0.000 1.130 207 S HN 0.710 nan 8.310 nan 0.000 0.470 208 N N 0.770 119.426 118.700 -0.073 0.000 2.408 208 N HA 0.438 5.178 4.740 0.000 0.000 0.280 208 N C -1.732 173.800 175.510 0.038 0.000 1.002 208 N CA -0.470 52.575 53.050 -0.008 0.000 0.907 208 N CB 1.203 39.671 38.487 -0.032 0.000 1.161 208 N HN 0.641 nan 8.380 nan 0.000 0.488 209 L N 5.991 127.276 121.223 0.103 0.000 2.298 209 L HA 0.559 4.899 4.340 0.000 0.000 0.284 209 L C -1.102 175.871 176.870 0.170 0.000 1.013 209 L CA -0.421 54.502 54.840 0.138 0.000 0.824 209 L CB 0.730 42.885 42.059 0.159 0.000 1.221 209 L HN 0.426 nan 8.230 nan 0.000 0.418 210 I N 4.544 125.182 120.570 0.114 0.000 2.339 210 I HA 0.234 4.404 4.170 0.000 0.000 0.290 210 I C 1.423 177.604 176.117 0.106 0.000 0.994 210 I CA -0.236 61.119 61.300 0.092 0.000 1.191 210 I CB 1.853 39.888 38.000 0.059 0.000 1.343 210 I HN 0.785 nan 8.210 nan 0.000 0.458 211 T N 2.500 117.125 114.554 0.119 0.000 2.977 211 T HA -0.124 4.226 4.350 0.000 0.000 0.271 211 T C 0.936 175.682 174.700 0.077 0.000 1.105 211 T CA 0.815 62.984 62.100 0.117 0.000 1.116 211 T CB -0.031 68.917 68.868 0.132 0.000 0.878 211 T HN 0.610 nan 8.240 nan 0.000 0.509 212 R N 0.182 120.719 120.500 0.061 0.000 2.631 212 R HA 0.496 4.836 4.340 0.000 0.000 0.289 212 R C -0.130 176.198 176.300 0.046 0.000 1.303 212 R CA 0.266 56.395 56.100 0.049 0.000 0.989 212 R CB 0.666 30.990 30.300 0.040 0.000 1.208 212 R HN 0.507 nan 8.270 nan 0.000 0.461 213 G N 1.333 110.163 108.800 0.050 0.000 2.756 213 G HA2 -0.246 3.714 3.960 0.000 0.000 0.678 213 G HA3 -0.246 3.714 3.960 0.000 0.000 0.678 213 G C 0.218 175.149 174.900 0.052 0.000 1.349 213 G CA -0.348 44.782 45.100 0.049 0.000 0.847 213 G HN 0.632 nan 8.290 nan 0.000 0.548 214 c N 0.654 119.286 118.600 0.052 0.000 2.791 214 c HA 0.377 4.947 4.570 0.000 0.000 0.270 214 c C 1.002 175.123 174.090 0.053 0.000 1.257 214 c CA 0.134 56.496 56.329 0.055 0.000 1.699 214 c CB -0.765 41.782 42.510 0.062 0.000 1.904 214 c HN 0.646 nan 8.230 nan 0.000 0.603 215 Q N 1.242 121.071 119.800 0.047 0.000 2.214 215 Q HA 0.358 4.698 4.340 0.000 0.000 0.251 215 Q C -0.271 175.750 176.000 0.034 0.000 0.936 215 Q CA -0.145 55.684 55.803 0.044 0.000 0.894 215 Q CB 0.433 29.196 28.738 0.042 0.000 1.252 215 Q HN 0.211 nan 8.270 nan 0.000 0.448 216 D N 1.265 121.683 120.400 0.030 0.000 2.493 216 D HA -0.039 4.601 4.640 0.000 0.000 0.240 216 D C 0.113 176.423 176.300 0.016 0.000 1.142 216 D CA 0.399 54.412 54.000 0.021 0.000 0.872 216 D CB 0.434 41.246 40.800 0.021 0.000 1.173 216 D HN 0.616 nan 8.370 nan 0.000 0.467 217 I N 0.378 120.954 120.570 0.010 0.000 3.817 217 I HA 0.449 4.619 4.170 0.000 0.000 0.325 217 I C 1.128 177.242 176.117 -0.005 0.000 1.550 217 I CA -0.335 60.968 61.300 0.005 0.000 1.100 217 I CB 0.178 38.182 38.000 0.007 0.000 1.216 217 I HN 0.534 nan 8.210 nan 0.000 0.481 218 G N 1.674 110.471 108.800 -0.006 0.000 2.179 218 G HA2 -0.256 3.704 3.960 0.000 0.000 0.260 218 G HA3 -0.256 3.704 3.960 0.000 0.000 0.260 218 G C 0.106 174.987 174.900 -0.031 0.000 0.977 218 G CA 0.327 45.418 45.100 -0.014 0.000 0.641 218 G HN 0.521 nan 8.290 nan 0.000 0.533 219 K N -0.244 120.131 120.400 -0.042 0.000 2.508 219 K HA 0.697 5.017 4.320 0.000 0.000 0.260 219 K C -0.537 176.007 176.600 -0.094 0.000 0.949 219 K CA -0.026 56.211 56.287 -0.084 0.000 0.834 219 K CB 2.534 34.974 32.500 -0.101 0.000 1.365 219 K HN 0.955 nan 8.250 nan 0.000 0.437 220 S N 0.223 115.827 115.700 -0.160 0.000 2.714 220 S HA 0.309 4.779 4.470 0.000 0.000 0.284 220 S C -1.804 172.706 174.600 -0.151 0.000 1.019 220 S CA -1.037 57.091 58.200 -0.120 0.000 0.856 220 S CB 0.043 63.237 63.200 -0.010 0.000 1.075 220 S HN 0.452 nan 8.310 nan 0.000 0.455 221 Y N 0.842 121.165 120.300 0.039 0.000 2.334 221 Y HA 0.698 5.248 4.550 0.000 0.000 0.328 221 Y C 0.496 176.436 175.900 0.067 0.000 1.130 221 Y CA -0.359 57.777 58.100 0.061 0.000 1.163 221 Y CB 1.377 39.868 38.460 0.052 0.000 1.207 221 Y HN 0.783 nan 8.280 nan 0.000 0.471 222 Q N 2.062 122.034 119.800 0.288 0.000 2.333 222 Q HA 0.528 4.868 4.340 0.000 0.000 0.265 222 Q C -1.795 174.391 176.000 0.310 0.000 0.989 222 Q CA -0.598 55.323 55.803 0.196 0.000 0.842 222 Q CB 1.386 30.168 28.738 0.073 0.000 1.262 222 Q HN 0.551 nan 8.270 nan 0.000 0.451 223 V N 5.477 125.495 119.914 0.174 0.000 2.347 223 V HA 0.401 4.521 4.120 0.000 0.000 0.280 223 V C -0.744 175.430 176.094 0.132 0.000 1.021 223 V CA -0.872 61.521 62.300 0.154 0.000 0.847 223 V CB 1.200 33.066 31.823 0.070 0.000 0.990 223 V HN 0.720 nan 8.190 nan 0.000 0.444 224 L N 5.247 126.613 121.223 0.239 0.000 2.272 224 L HA 0.547 4.887 4.340 0.000 0.000 0.289 224 L C -0.270 176.707 176.870 0.178 0.000 1.032 224 L CA 0.292 55.271 54.840 0.231 0.000 0.810 224 L CB 1.403 43.724 42.059 0.438 0.000 1.205 224 L HN 0.787 nan 8.230 nan 0.000 0.422 225 Q N 5.411 125.302 119.800 0.151 0.000 2.331 225 Q HA 0.616 4.956 4.340 0.000 0.000 0.267 225 Q C -1.580 174.433 176.000 0.022 0.000 1.006 225 Q CA -0.538 55.342 55.803 0.128 0.000 0.818 225 Q CB 1.422 30.317 28.738 0.262 0.000 1.276 225 Q HN 0.771 nan 8.270 nan 0.000 0.450 226 I N 2.690 123.213 120.570 -0.078 0.000 2.569 226 I HA 0.788 4.958 4.170 0.000 0.000 0.296 226 I C 0.295 176.228 176.117 -0.307 0.000 1.028 226 I CA -0.704 60.467 61.300 -0.215 0.000 1.082 226 I CB 2.269 40.265 38.000 -0.006 0.000 1.264 226 I HN 0.811 nan 8.210 nan 0.000 0.429 227 G N 5.212 113.668 108.800 -0.574 0.000 2.578 227 G HA2 0.664 4.624 3.960 0.000 0.000 0.302 227 G HA3 0.664 4.624 3.960 0.000 0.000 0.302 227 G C -1.455 173.434 174.900 -0.018 0.000 1.243 227 G CA -0.593 44.380 45.100 -0.212 0.000 0.843 227 G HN 0.702 nan 8.290 nan 0.000 0.486 228 I N -2.342 118.402 120.570 0.291 0.000 3.145 228 I HA 0.757 4.927 4.170 0.000 0.000 0.313 228 I C -1.134 175.245 176.117 0.437 0.000 1.122 228 I CA -1.521 60.022 61.300 0.406 0.000 0.987 228 I CB 2.434 40.562 38.000 0.213 0.000 1.236 228 I HN 0.370 nan 8.210 nan 0.000 0.453 229 I N 2.541 123.361 120.570 0.417 0.000 2.312 229 I HA 0.390 4.560 4.170 0.000 0.000 0.290 229 I C -0.047 176.082 176.117 0.019 0.000 1.008 229 I CA -0.103 61.213 61.300 0.026 0.000 1.226 229 I CB 1.718 39.555 38.000 -0.272 0.000 1.371 229 I HN 0.783 nan 8.210 nan 0.000 0.468 230 T N 2.538 117.085 114.554 -0.011 0.000 2.916 230 T HA 0.578 4.928 4.350 0.000 0.000 0.292 230 T C -0.346 174.304 174.700 -0.084 0.000 1.064 230 T CA -0.814 61.270 62.100 -0.026 0.000 1.011 230 T CB 1.799 70.679 68.868 0.020 0.000 1.152 230 T HN 0.087 nan 8.240 nan 0.000 0.510 231 V N 3.754 123.613 119.914 -0.091 0.000 2.508 231 V HA 0.280 4.400 4.120 0.000 0.000 0.281 231 V C 0.708 176.775 176.094 -0.045 0.000 1.041 231 V CA -0.568 61.669 62.300 -0.104 0.000 1.016 231 V CB -0.163 31.630 31.823 -0.051 0.000 0.984 231 V HN 1.052 nan 8.190 nan 0.000 0.478 232 N N 3.346 122.017 118.700 -0.048 0.000 2.566 232 N HA 0.157 4.897 4.740 0.000 0.000 0.299 232 N C 1.305 176.810 175.510 -0.007 0.000 1.277 232 N CA -0.127 52.910 53.050 -0.022 0.000 0.965 232 N CB 0.141 38.614 38.487 -0.023 0.000 1.142 232 N HN 0.469 nan 8.380 nan 0.000 0.596 233 S N -2.244 113.455 115.700 -0.002 0.000 2.469 233 S HA -0.094 4.376 4.470 0.000 0.000 0.238 233 S C 0.363 174.967 174.600 0.008 0.000 0.998 233 S CA 0.822 59.025 58.200 0.005 0.000 0.957 233 S CB -0.421 62.782 63.200 0.005 0.000 0.764 233 S HN 0.538 nan 8.310 nan 0.000 0.514 234 D N 1.212 121.615 120.400 0.004 0.000 2.339 234 D HA 0.280 4.920 4.640 0.000 0.000 0.217 234 D C 0.639 176.948 176.300 0.015 0.000 1.050 234 D CA 0.062 54.069 54.000 0.011 0.000 0.856 234 D CB 0.015 40.822 40.800 0.012 0.000 0.922 234 D HN 0.405 nan 8.370 nan 0.000 0.518 235 L N -0.508 120.721 121.223 0.010 0.000 3.898 235 L HA -0.198 4.142 4.340 0.000 0.000 0.407 235 L C -0.543 176.333 176.870 0.011 0.000 1.207 235 L CA 0.041 54.896 54.840 0.025 0.000 0.931 235 L CB -1.932 40.156 42.059 0.047 0.000 2.014 235 L HN -0.106 nan 8.230 nan 0.000 0.858 236 V N -1.030 118.846 119.914 -0.063 0.000 2.876 236 V HA 0.541 4.661 4.120 0.000 0.000 0.312 236 V C -1.974 173.940 176.094 -0.301 0.000 1.085 236 V CA -1.526 60.658 62.300 -0.194 0.000 0.945 236 V CB 2.661 34.412 31.823 -0.119 0.000 1.017 236 V HN -0.143 nan 8.190 nan 0.000 0.428 237 P HA 0.235 nan 4.420 nan 0.000 0.266 237 P C -1.237 175.980 177.300 -0.139 0.000 1.195 237 P CA 0.317 63.172 63.100 -0.409 0.000 0.768 237 P CB 0.420 31.780 31.700 -0.567 0.000 0.838 238 D N 1.140 121.546 120.400 0.009 0.000 2.623 238 D HA 0.265 4.905 4.640 0.000 0.000 0.241 238 D C -1.075 175.168 176.300 -0.095 0.000 1.241 238 D CA -0.538 53.518 54.000 0.094 0.000 0.788 238 D CB 1.243 42.047 40.800 0.007 0.000 1.413 238 D HN 0.083 nan 8.370 nan 0.000 0.429 239 L N 2.281 123.320 121.223 -0.308 0.000 2.410 239 L HA 0.303 4.643 4.340 0.000 0.000 0.273 239 L C 0.679 177.475 176.870 -0.124 0.000 1.152 239 L CA 0.041 54.589 54.840 -0.487 0.000 0.855 239 L CB 0.383 41.962 42.059 -0.800 0.000 1.129 239 L HN 0.274 nan 8.230 nan 0.000 0.463 240 N N 4.729 123.481 118.700 0.087 0.000 2.623 240 N HA 0.329 5.069 4.740 0.000 0.000 0.256 240 N C -2.664 172.989 175.510 0.238 0.000 1.045 240 N CA -1.546 51.585 53.050 0.135 0.000 0.863 240 N CB 1.721 40.269 38.487 0.102 0.000 1.182 240 N HN 0.249 nan 8.380 nan 0.000 0.523 241 P HA 0.152 nan 4.420 nan 0.000 0.267 241 P C 0.043 177.369 177.300 0.044 0.000 1.205 241 P CA -0.128 63.049 63.100 0.129 0.000 0.765 241 P CB 1.118 32.881 31.700 0.105 0.000 0.828 242 R N 2.759 123.256 120.500 -0.005 0.000 2.142 242 R HA 0.359 4.699 4.340 0.000 0.000 0.204 242 R C 0.700 176.927 176.300 -0.122 0.000 1.059 242 R CA 0.803 56.878 56.100 -0.042 0.000 1.055 242 R CB -0.154 30.136 30.300 -0.017 0.000 0.976 242 R HN 0.524 nan 8.270 nan 0.000 0.483 243 I N -3.036 117.441 120.570 -0.154 0.000 3.102 243 I HA 0.560 4.730 4.170 0.000 0.000 0.310 243 I C -0.924 175.067 176.117 -0.209 0.000 1.246 243 I CA -1.051 60.112 61.300 -0.228 0.000 0.979 243 I CB 2.718 40.521 38.000 -0.329 0.000 1.267 243 I HN -0.284 nan 8.210 nan 0.000 0.451 244 S N 0.757 116.262 115.700 -0.325 0.000 2.541 244 S HA 0.604 5.074 4.470 0.000 0.000 0.280 244 S C -1.232 173.092 174.600 -0.459 0.000 1.112 244 S CA -0.645 57.416 58.200 -0.231 0.000 0.925 244 S CB 1.450 64.584 63.200 -0.110 0.000 1.067 244 S HN 0.573 nan 8.310 nan 0.000 0.479 245 H N 0.903 119.918 119.070 -0.091 0.000 2.679 245 H HA 0.422 4.978 4.556 -0.000 0.000 0.360 245 H C -0.888 174.315 175.328 -0.207 0.000 1.105 245 H CA -0.493 55.422 56.048 -0.222 0.000 1.196 245 H CB 1.935 31.483 29.762 -0.358 0.000 1.636 245 H HN 0.421 nan 8.280 nan 0.000 0.531 246 T N 4.175 118.650 114.554 -0.132 0.000 2.758 246 T HA 0.298 4.648 4.350 0.000 0.000 0.285 246 T C 0.035 174.683 174.700 -0.087 0.000 0.981 246 T CA -0.523 61.568 62.100 -0.015 0.000 0.965 246 T CB 0.096 68.957 68.868 -0.012 0.000 0.927 246 T HN 0.183 nan 8.240 nan 0.000 0.448 247 F N 2.585 122.606 119.950 0.118 0.000 2.375 247 F HA 0.299 4.826 4.527 0.000 0.000 0.333 247 F C 1.286 177.143 175.800 0.094 0.000 1.104 247 F CA -1.077 56.971 58.000 0.081 0.000 1.149 247 F CB 0.515 39.539 39.000 0.040 0.000 1.190 247 F HN 0.413 nan 8.300 nan 0.000 0.533 248 N N 3.360 122.178 118.700 0.196 0.000 2.034 248 N HA -0.188 4.552 4.740 0.000 0.000 0.293 248 N C 1.155 176.665 175.510 -0.000 0.000 1.336 248 N CA 0.436 53.539 53.050 0.089 0.000 0.819 248 N CB 0.177 38.700 38.487 0.059 0.000 1.071 248 N HN 0.837 nan 8.380 nan 0.000 0.495 249 I N 3.719 124.192 120.570 -0.162 0.000 2.423 249 I HA -0.318 3.852 4.170 0.000 0.000 0.254 249 I C 1.087 177.069 176.117 -0.225 0.000 1.151 249 I CA 1.400 62.433 61.300 -0.445 0.000 1.421 249 I CB 0.032 37.480 38.000 -0.919 0.000 1.079 249 I HN 0.597 nan 8.210 nan 0.000 0.431 250 N N 0.337 118.962 118.700 -0.125 0.000 2.416 250 N HA -0.123 4.617 4.740 0.000 0.000 0.177 250 N C 1.116 176.596 175.510 -0.050 0.000 1.036 250 N CA 0.680 53.682 53.050 -0.080 0.000 0.901 250 N CB 0.088 38.542 38.487 -0.054 0.000 0.976 250 N HN 0.298 nan 8.380 nan 0.000 0.444 251 D N 0.769 121.151 120.400 -0.031 0.000 2.219 251 D HA -0.118 4.522 4.640 0.000 0.000 0.205 251 D C 0.255 176.541 176.300 -0.023 0.000 0.970 251 D CA 0.764 54.755 54.000 -0.015 0.000 0.851 251 D CB -0.394 40.413 40.800 0.011 0.000 0.943 251 D HN 0.131 nan 8.370 nan 0.000 0.488 252 N N 0.854 119.533 118.700 -0.034 0.000 2.714 252 N HA -0.219 4.521 4.740 0.000 0.000 0.253 252 N C -0.959 174.542 175.510 -0.015 0.000 1.024 252 N CA 0.224 53.256 53.050 -0.031 0.000 0.726 252 N CB -0.903 37.566 38.487 -0.029 0.000 0.908 252 N HN 0.173 nan 8.380 nan 0.000 0.542 253 R N 0.667 121.154 120.500 -0.021 0.000 2.679 253 R HA 0.253 4.593 4.340 0.000 0.000 0.268 253 R C 0.162 176.452 176.300 -0.017 0.000 1.044 253 R CA 0.098 56.176 56.100 -0.038 0.000 1.105 253 R CB 0.554 30.796 30.300 -0.096 0.000 0.989 253 R HN 0.159 nan 8.270 nan 0.000 0.447 254 K N 0.161 120.565 120.400 0.007 0.000 2.512 254 K HA 0.155 4.475 4.320 0.000 0.000 0.263 254 K C -0.204 176.430 176.600 0.056 0.000 0.966 254 K CA -0.836 55.470 56.287 0.031 0.000 0.851 254 K CB 2.015 34.556 32.500 0.069 0.000 1.395 254 K HN 0.572 nan 8.250 nan 0.000 0.440 255 S N 0.106 115.830 115.700 0.039 0.000 3.533 255 S HA -0.183 4.287 4.470 0.000 0.000 0.347 255 S C 0.126 174.758 174.600 0.053 0.000 1.101 255 S CA 0.446 58.694 58.200 0.079 0.000 1.009 255 S CB -1.585 61.728 63.200 0.188 0.000 0.916 255 S HN 0.564 nan 8.310 nan 0.000 0.496 256 c N 1.887 120.473 118.600 -0.023 0.000 2.676 256 c HA 0.605 5.175 4.570 0.000 0.000 0.416 256 c C 1.173 175.252 174.090 -0.019 0.000 1.299 256 c CA -0.432 55.860 56.329 -0.062 0.000 2.048 256 c CB 0.876 43.317 42.510 -0.115 0.000 2.713 256 c HN 0.677 nan 8.230 nan 0.000 0.624 257 S N 0.929 116.624 115.700 -0.007 0.000 2.634 257 S HA 0.805 5.275 4.470 0.000 0.000 0.296 257 S C -0.874 173.893 174.600 0.279 0.000 1.104 257 S CA -0.516 57.774 58.200 0.150 0.000 0.920 257 S CB 1.034 64.393 63.200 0.265 0.000 1.111 257 S HN 0.552 nan 8.310 nan 0.000 0.493 258 L N 1.259 122.708 121.223 0.377 0.000 2.354 258 L HA 0.941 5.281 4.340 0.000 0.000 0.264 258 L C -0.445 176.615 176.870 0.317 0.000 1.008 258 L CA -0.803 54.264 54.840 0.378 0.000 0.819 258 L CB 1.921 44.110 42.059 0.217 0.000 1.339 258 L HN 0.754 nan 8.230 nan 0.000 0.420 259 A N 2.561 125.506 122.820 0.208 0.000 2.549 259 A HA 0.872 5.192 4.320 0.000 0.000 0.297 259 A C -1.508 176.098 177.584 0.038 0.000 1.061 259 A CA -0.467 51.529 52.037 -0.067 0.000 0.690 259 A CB 1.670 20.317 19.000 -0.587 0.000 1.287 259 A HN 0.587 nan 8.150 nan 0.000 0.402 260 L N 1.579 122.795 121.223 -0.011 0.000 2.346 260 L HA 0.613 4.953 4.340 0.000 0.000 0.276 260 L C -1.010 175.760 176.870 -0.167 0.000 1.006 260 L CA -0.888 53.953 54.840 0.001 0.000 0.817 260 L CB 1.941 44.026 42.059 0.042 0.000 1.272 260 L HN 0.569 nan 8.230 nan 0.000 0.421 261 L N 3.973 125.067 121.223 -0.216 0.000 2.384 261 L HA 0.480 4.820 4.340 0.000 0.000 0.261 261 L C 0.181 176.890 176.870 -0.269 0.000 1.024 261 L CA 0.071 54.577 54.840 -0.557 0.000 0.899 261 L CB -0.482 41.205 42.059 -0.620 0.000 1.243 261 L HN 0.864 nan 8.230 nan 0.000 0.449 262 N N 1.650 120.228 118.700 -0.204 0.000 2.255 262 N HA -0.347 4.393 4.740 0.000 0.000 0.167 262 N C 0.439 175.893 175.510 -0.094 0.000 0.511 262 N CA 2.305 55.293 53.050 -0.103 0.000 1.462 262 N CB -0.887 37.547 38.487 -0.088 0.000 1.370 262 N HN 0.716 nan 8.380 nan 0.000 0.407 263 T N -1.942 112.560 114.554 -0.088 0.000 3.134 263 T HA 0.284 4.634 4.350 0.000 0.000 0.260 263 T C -0.629 174.085 174.700 0.024 0.000 1.027 263 T CA -0.114 61.927 62.100 -0.097 0.000 0.913 263 T CB 0.139 68.884 68.868 -0.206 0.000 1.046 263 T HN 0.187 nan 8.240 nan 0.000 0.553 264 D N 1.496 121.920 120.400 0.041 0.000 2.210 264 D HA 0.508 5.148 4.640 0.000 0.000 0.249 264 D C -0.572 175.825 176.300 0.162 0.000 1.062 264 D CA -0.447 53.615 54.000 0.103 0.000 0.891 264 D CB 2.049 42.938 40.800 0.149 0.000 1.186 264 D HN 0.057 nan 8.370 nan 0.000 0.432 265 V N 2.924 122.922 119.914 0.140 0.000 2.398 265 V HA 0.235 4.355 4.120 0.000 0.000 0.286 265 V C -0.797 175.411 176.094 0.191 0.000 1.026 265 V CA -0.723 61.686 62.300 0.182 0.000 0.868 265 V CB 0.731 32.629 31.823 0.124 0.000 0.982 265 V HN 0.375 nan 8.190 nan 0.000 0.443 266 Y N 3.265 123.627 120.300 0.104 0.000 2.331 266 Y HA 0.492 5.042 4.550 0.000 0.000 0.338 266 Y C 0.347 176.415 175.900 0.279 0.000 0.976 266 Y CA -0.434 57.784 58.100 0.197 0.000 1.137 266 Y CB 1.513 40.126 38.460 0.254 0.000 1.172 266 Y HN 0.597 nan 8.280 nan 0.000 0.478 267 Q N 4.248 124.162 119.800 0.190 0.000 2.357 267 Q HA 0.468 4.808 4.340 0.000 0.000 0.266 267 Q C -1.915 174.000 176.000 -0.142 0.000 1.021 267 Q CA -0.987 54.838 55.803 0.036 0.000 0.784 267 Q CB 1.073 29.729 28.738 -0.137 0.000 1.243 267 Q HN 0.704 nan 8.270 nan 0.000 0.465 268 L N 4.644 125.655 121.223 -0.354 0.000 2.264 268 L HA 0.542 4.882 4.340 0.000 0.000 0.289 268 L C -1.424 175.238 176.870 -0.347 0.000 1.044 268 L CA 0.061 54.559 54.840 -0.570 0.000 0.807 268 L CB 1.020 42.270 42.059 -1.348 0.000 1.192 268 L HN 0.832 nan 8.230 nan 0.000 0.425 269 c N 1.858 120.311 118.600 -0.246 0.000 3.080 269 c HA 0.742 5.312 4.570 0.000 0.000 0.307 269 c C 0.040 174.063 174.090 -0.111 0.000 1.311 269 c CA -0.889 55.347 56.329 -0.154 0.000 1.533 269 c CB 1.984 44.401 42.510 -0.156 0.000 1.970 269 c HN 0.790 nan 8.230 nan 0.000 0.467 270 S N 0.240 115.917 115.700 -0.040 0.000 2.565 270 S HA 0.739 5.210 4.470 0.000 0.000 0.290 270 S C -0.039 174.559 174.600 -0.003 0.000 1.150 270 S CA -0.128 58.051 58.200 -0.035 0.000 1.058 270 S CB 0.781 64.024 63.200 0.072 0.000 1.032 270 S HN 0.967 nan 8.310 nan 0.000 0.510 271 T N 2.120 116.661 114.554 -0.023 0.000 3.401 271 T HA 0.460 4.810 4.350 0.000 0.000 0.341 271 T C -2.798 171.904 174.700 0.003 0.000 1.674 271 T CA -1.552 60.544 62.100 -0.008 0.000 1.600 271 T CB 0.573 69.426 68.868 -0.025 0.000 0.974 271 T HN 0.459 nan 8.240 nan 0.000 0.672 272 P HA 0.283 nan 4.420 nan 0.000 0.271 272 P C -0.048 177.274 177.300 0.036 0.000 1.220 272 P CA -0.353 62.787 63.100 0.066 0.000 0.768 272 P CB 1.228 33.048 31.700 0.200 0.000 0.848 273 K N 1.272 121.681 120.400 0.014 0.000 2.358 273 K HA 0.219 4.539 4.320 0.000 0.000 0.197 273 K C 0.556 177.159 176.600 0.005 0.000 1.025 273 K CA -0.013 56.276 56.287 0.003 0.000 1.104 273 K CB 0.445 32.938 32.500 -0.011 0.000 0.855 273 K HN 0.425 nan 8.250 nan 0.000 0.531 274 V N -1.591 118.333 119.914 0.017 0.000 3.159 274 V HA 0.338 4.458 4.120 0.000 0.000 0.308 274 V C -1.272 174.840 176.094 0.029 0.000 1.190 274 V CA -1.571 60.736 62.300 0.011 0.000 1.037 274 V CB 1.672 33.494 31.823 -0.001 0.000 1.060 274 V HN 0.151 nan 8.190 nan 0.000 0.437 275 D N -0.350 120.054 120.400 0.006 0.000 2.360 275 D HA 0.170 4.810 4.640 0.000 0.000 0.242 275 D C 0.993 177.301 176.300 0.015 0.000 1.184 275 D CA 0.293 54.294 54.000 0.001 0.000 0.930 275 D CB 0.967 41.745 40.800 -0.037 0.000 1.161 275 D HN 0.893 nan 8.370 nan 0.000 0.447 276 E N 0.388 120.594 120.200 0.010 0.000 2.065 276 E HA -0.342 4.008 4.350 0.000 0.000 0.201 276 E C 1.858 178.457 176.600 -0.001 0.000 1.016 276 E CA 1.269 57.706 56.400 0.062 0.000 0.818 276 E CB 0.063 29.761 29.700 -0.004 0.000 0.749 276 E HN 0.452 nan 8.360 nan 0.000 0.453 277 R N -0.074 120.243 120.500 -0.305 0.000 2.120 277 R HA -0.082 4.258 4.340 0.000 0.000 0.234 277 R C 2.655 178.807 176.300 -0.247 0.000 1.123 277 R CA 1.449 57.228 56.100 -0.535 0.000 0.975 277 R CB -0.155 29.626 30.300 -0.866 0.000 0.866 277 R HN 0.269 nan 8.270 nan 0.000 0.446 278 S N 0.154 115.767 115.700 -0.145 0.000 2.496 278 S HA -0.089 4.381 4.470 0.000 0.000 0.224 278 S C 1.461 176.052 174.600 -0.014 0.000 0.996 278 S CA 0.959 59.110 58.200 -0.082 0.000 0.927 278 S CB 0.161 63.316 63.200 -0.074 0.000 0.774 278 S HN 0.182 nan 8.310 nan 0.000 0.524 279 D N 1.091 121.517 120.400 0.043 0.000 2.117 279 D HA -0.120 4.520 4.640 0.000 0.000 0.198 279 D C 1.412 177.722 176.300 0.016 0.000 0.982 279 D CA 1.117 55.144 54.000 0.045 0.000 0.828 279 D CB -0.453 40.429 40.800 0.137 0.000 0.967 279 D HN 0.466 nan 8.370 nan 0.000 0.464 280 Y N 0.564 120.844 120.300 -0.033 0.000 2.352 280 Y HA 0.065 4.615 4.550 0.000 0.000 0.292 280 Y C 2.428 178.304 175.900 -0.041 0.000 1.136 280 Y CA 0.981 59.076 58.100 -0.007 0.000 1.227 280 Y CB -0.560 37.923 38.460 0.038 0.000 0.991 280 Y HN 0.038 nan 8.280 nan 0.000 0.545 281 A N -0.312 122.549 122.820 0.068 0.000 1.930 281 A HA -0.079 4.241 4.320 0.000 0.000 0.217 281 A C 1.435 179.010 177.584 -0.016 0.000 1.175 281 A CA 1.051 53.095 52.037 0.012 0.000 0.627 281 A CB -0.847 18.139 19.000 -0.023 0.000 0.815 281 A HN 0.312 nan 8.150 nan 0.000 0.443 282 S N 0.361 116.040 115.700 -0.035 0.000 2.475 282 S HA 0.562 5.032 4.470 0.000 0.000 0.281 282 S C -2.886 171.660 174.600 -0.090 0.000 1.198 282 S CA -1.711 56.456 58.200 -0.056 0.000 1.063 282 S CB 1.078 64.245 63.200 -0.056 0.000 0.972 282 S HN 0.067 nan 8.310 nan 0.000 0.486 283 P HA 0.436 nan 4.420 nan 0.000 0.270 283 P C 0.559 177.770 177.300 -0.148 0.000 1.223 283 P CA 0.994 64.012 63.100 -0.136 0.000 0.785 283 P CB 0.093 31.724 31.700 -0.115 0.000 0.923 284 G N 1.026 109.706 108.800 -0.200 0.000 2.777 284 G HA2 -0.076 3.884 3.960 0.000 0.000 0.686 284 G HA3 -0.076 3.884 3.960 0.000 0.000 0.686 284 G C -0.450 174.336 174.900 -0.190 0.000 1.177 284 G CA -0.347 44.634 45.100 -0.198 0.000 0.775 284 G HN 0.699 nan 8.290 nan 0.000 0.613 285 I N -1.449 119.007 120.570 -0.189 0.000 2.783 285 I HA 0.830 5.000 4.170 0.000 0.000 0.312 285 I C 0.311 176.331 176.117 -0.161 0.000 0.988 285 I CA -1.197 59.986 61.300 -0.194 0.000 1.182 285 I CB 1.340 39.236 38.000 -0.172 0.000 1.368 285 I HN 0.468 nan 8.210 nan 0.000 0.511 286 E N 2.405 122.476 120.200 -0.216 0.000 2.374 286 E HA 0.139 4.489 4.350 0.000 0.000 0.260 286 E C -0.808 175.706 176.600 -0.144 0.000 1.101 286 E CA -0.297 56.008 56.400 -0.159 0.000 0.907 286 E CB 0.511 30.113 29.700 -0.164 0.000 1.014 286 E HN 0.542 nan 8.360 nan 0.000 0.427 287 D N 0.869 121.217 120.400 -0.086 0.000 2.419 287 D HA 0.107 4.747 4.640 0.000 0.000 0.236 287 D C 0.109 176.365 176.300 -0.074 0.000 1.165 287 D CA 0.568 54.535 54.000 -0.054 0.000 0.882 287 D CB 0.511 41.291 40.800 -0.034 0.000 1.201 287 D HN 0.226 nan 8.370 nan 0.000 0.443 288 I N 0.799 121.352 120.570 -0.027 0.000 2.545 288 I HA 0.270 4.440 4.170 0.000 0.000 0.292 288 I C -0.615 175.537 176.117 0.059 0.000 1.040 288 I CA -0.911 60.359 61.300 -0.050 0.000 1.068 288 I CB 2.106 40.030 38.000 -0.127 0.000 1.251 288 I HN -0.062 nan 8.210 nan 0.000 0.424 289 V N 6.221 126.134 119.914 -0.002 0.000 2.680 289 V HA 0.461 4.581 4.120 0.000 0.000 0.309 289 V C -0.765 175.325 176.094 -0.007 0.000 1.052 289 V CA -0.745 61.571 62.300 0.028 0.000 0.908 289 V CB 2.380 34.176 31.823 -0.045 0.000 1.001 289 V HN 0.407 nan 8.190 nan 0.000 0.431 290 L N 3.963 125.231 121.223 0.075 0.000 2.319 290 L HA 0.655 4.995 4.340 0.000 0.000 0.281 290 L C -0.834 176.021 176.870 -0.025 0.000 1.005 290 L CA 0.093 54.952 54.840 0.031 0.000 0.828 290 L CB 1.492 43.658 42.059 0.178 0.000 1.227 290 L HN 0.575 nan 8.230 nan 0.000 0.415 291 D N 6.498 126.839 120.400 -0.099 0.000 2.217 291 D HA 0.450 5.090 4.640 0.000 0.000 0.243 291 D C -0.445 175.764 176.300 -0.151 0.000 1.054 291 D CA 0.124 54.068 54.000 -0.094 0.000 0.838 291 D CB 2.364 43.074 40.800 -0.151 0.000 1.162 291 D HN 0.434 nan 8.370 nan 0.000 0.472 292 I N 1.926 122.377 120.570 -0.198 0.000 2.410 292 I HA 0.199 4.369 4.170 0.000 0.000 0.286 292 I C -0.496 175.504 176.117 -0.195 0.000 1.009 292 I CA -0.881 60.193 61.300 -0.377 0.000 1.111 292 I CB 1.942 39.614 38.000 -0.547 0.000 1.262 292 I HN -0.074 nan 8.210 nan 0.000 0.443 293 V N 6.053 125.880 119.914 -0.145 0.000 2.384 293 V HA 0.319 4.439 4.120 0.000 0.000 0.287 293 V C 0.120 176.179 176.094 -0.059 0.000 1.020 293 V CA -0.711 61.515 62.300 -0.124 0.000 0.850 293 V CB 1.336 33.069 31.823 -0.151 0.000 0.987 293 V HN 0.703 nan 8.190 nan 0.000 0.436 294 N N 1.994 120.666 118.700 -0.047 0.000 2.445 294 N HA 0.216 4.956 4.740 0.000 0.000 0.264 294 N C 0.409 175.966 175.510 0.080 0.000 1.227 294 N CA -0.628 52.438 53.050 0.026 0.000 0.963 294 N CB 1.013 39.510 38.487 0.016 0.000 1.188 294 N HN 0.707 nan 8.380 nan 0.000 0.491 295 Y N 1.398 121.692 120.300 -0.011 0.000 2.274 295 Y HA -0.203 4.347 4.550 -0.000 0.000 0.290 295 Y C 1.943 177.852 175.900 0.015 0.000 1.145 295 Y CA 1.569 59.669 58.100 0.000 0.000 1.203 295 Y CB -0.218 38.234 38.460 -0.013 0.000 0.984 295 Y HN 0.635 nan 8.280 nan 0.000 0.533 296 D N -1.797 118.624 120.400 0.034 0.000 2.384 296 D HA -0.046 4.594 4.640 0.000 0.000 0.222 296 D C 1.782 178.053 176.300 -0.047 0.000 0.976 296 D CA 1.205 55.189 54.000 -0.026 0.000 0.915 296 D CB -0.411 40.396 40.800 0.012 0.000 0.896 296 D HN 0.483 nan 8.370 nan 0.000 0.523 297 G N 0.549 109.334 108.800 -0.026 0.000 2.176 297 G HA2 -0.288 3.672 3.960 0.000 0.000 0.232 297 G HA3 -0.288 3.672 3.960 0.000 0.000 0.232 297 G C 0.353 175.255 174.900 0.004 0.000 0.986 297 G CA 0.367 45.514 45.100 0.077 0.000 0.643 297 G HN 0.789 nan 8.290 nan 0.000 0.522 298 S N -0.010 115.665 115.700 -0.041 0.000 2.565 298 S HA 0.737 5.207 4.470 0.000 0.000 0.276 298 S C 0.074 174.609 174.600 -0.108 0.000 1.326 298 S CA -0.415 57.749 58.200 -0.061 0.000 1.045 298 S CB 1.773 64.951 63.200 -0.037 0.000 0.918 298 S HN 0.603 nan 8.310 nan 0.000 0.505 299 I N 2.041 122.547 120.570 -0.107 0.000 2.509 299 I HA 0.411 4.581 4.170 0.000 0.000 0.293 299 I C -0.150 175.933 176.117 -0.057 0.000 1.020 299 I CA -0.504 60.735 61.300 -0.101 0.000 1.088 299 I CB 2.288 40.218 38.000 -0.116 0.000 1.267 299 I HN 0.747 nan 8.210 nan 0.000 0.430 300 S N 4.049 119.715 115.700 -0.057 0.000 2.530 300 S HA 0.548 5.018 4.470 0.000 0.000 0.322 300 S C -0.614 173.965 174.600 -0.036 0.000 1.085 300 S CA -0.298 57.872 58.200 -0.049 0.000 1.096 300 S CB 0.894 64.055 63.200 -0.066 0.000 0.988 300 S HN 0.588 nan 8.310 nan 0.000 0.466 301 T N 4.453 118.996 114.554 -0.018 0.000 2.797 301 T HA 0.584 4.934 4.350 0.000 0.000 0.279 301 T C -0.764 173.907 174.700 -0.049 0.000 0.991 301 T CA -0.391 61.702 62.100 -0.011 0.000 0.979 301 T CB 1.572 70.457 68.868 0.028 0.000 0.943 301 T HN 0.612 nan 8.240 nan 0.000 0.444 302 T N 3.322 117.841 114.554 -0.059 0.000 2.841 302 T HA 0.464 4.814 4.350 0.000 0.000 0.285 302 T C -0.298 174.259 174.700 -0.239 0.000 0.991 302 T CA -0.753 61.241 62.100 -0.176 0.000 0.966 302 T CB 1.479 70.229 68.868 -0.197 0.000 0.962 302 T HN 0.442 nan 8.240 nan 0.000 0.438 303 R N 2.602 122.902 120.500 -0.334 0.000 2.265 303 R HA 0.535 4.875 4.340 0.000 0.000 0.319 303 R C -1.450 174.580 176.300 -0.449 0.000 1.006 303 R CA -0.517 55.429 56.100 -0.255 0.000 0.880 303 R CB 0.390 30.599 30.300 -0.151 0.000 1.077 303 R HN 0.464 nan 8.270 nan 0.000 0.454 304 F N 4.082 123.984 119.950 -0.080 0.000 2.375 304 F HA 0.406 4.933 4.527 0.000 0.000 0.361 304 F C 0.309 176.065 175.800 -0.074 0.000 1.117 304 F CA -0.702 57.250 58.000 -0.081 0.000 1.037 304 F CB 1.524 40.459 39.000 -0.109 0.000 1.192 304 F HN 0.254 nan 8.300 nan 0.000 0.452 305 K N 1.247 121.688 120.400 0.068 0.000 2.126 305 K HA 0.116 4.436 4.320 0.000 0.000 0.257 305 K C 0.955 177.603 176.600 0.081 0.000 1.007 305 K CA -0.463 55.846 56.287 0.037 0.000 0.928 305 K CB 0.974 33.475 32.500 0.001 0.000 1.013 305 K HN 0.562 nan 8.250 nan 0.000 0.473 306 N N 1.802 120.538 118.700 0.059 0.000 2.132 306 N HA -0.278 4.462 4.740 0.000 0.000 0.191 306 N C 1.252 176.861 175.510 0.164 0.000 1.015 306 N CA 2.303 55.423 53.050 0.116 0.000 0.864 306 N CB -0.120 38.364 38.487 -0.005 0.000 1.006 306 N HN 0.622 nan 8.380 nan 0.000 0.430 307 N N -1.029 117.720 118.700 0.082 0.000 2.457 307 N HA -0.056 4.684 4.740 0.000 0.000 0.180 307 N C 0.704 176.265 175.510 0.085 0.000 1.050 307 N CA 1.073 54.167 53.050 0.073 0.000 0.906 307 N CB -0.471 38.033 38.487 0.028 0.000 0.968 307 N HN 0.389 nan 8.380 nan 0.000 0.445 308 N N -0.573 118.187 118.700 0.100 0.000 2.463 308 N HA 0.170 4.910 4.740 0.000 0.000 0.181 308 N C -0.447 175.138 175.510 0.125 0.000 1.078 308 N CA 0.207 53.330 53.050 0.121 0.000 0.902 308 N CB 0.255 38.840 38.487 0.163 0.000 0.970 308 N HN 0.280 nan 8.380 nan 0.000 0.451 309 I N 0.621 121.222 120.570 0.052 0.000 2.359 309 I HA 0.145 4.315 4.170 0.000 0.000 0.294 309 I C -0.252 175.716 176.117 -0.248 0.000 0.987 309 I CA -0.521 60.650 61.300 -0.215 0.000 1.225 309 I CB 1.657 39.345 38.000 -0.520 0.000 1.366 309 I HN -0.100 nan 8.210 nan 0.000 0.466 310 S N 6.315 121.819 115.700 -0.327 0.000 2.422 310 S HA 0.392 4.862 4.470 0.000 0.000 0.283 310 S C -0.427 173.908 174.600 -0.442 0.000 1.163 310 S CA -0.336 57.709 58.200 -0.259 0.000 1.054 310 S CB -0.205 62.850 63.200 -0.242 0.000 0.967 310 S HN 0.227 nan 8.310 nan 0.000 0.499 311 F N 1.514 121.324 119.950 -0.233 0.000 2.425 311 F HA 0.273 4.800 4.527 0.000 0.000 0.331 311 F C 1.576 177.234 175.800 -0.236 0.000 1.085 311 F CA -0.895 56.966 58.000 -0.231 0.000 1.028 311 F CB 0.844 39.790 39.000 -0.091 0.000 1.177 311 F HN 0.380 nan 8.300 nan 0.000 0.487 312 D N 0.295 120.688 120.400 -0.012 0.000 2.087 312 D HA -0.122 4.518 4.640 0.000 0.000 0.192 312 D C 0.158 176.511 176.300 0.089 0.000 0.993 312 D CA 1.713 55.695 54.000 -0.031 0.000 0.828 312 D CB 0.226 41.103 40.800 0.129 0.000 0.968 312 D HN 0.665 nan 8.370 nan 0.000 0.448 313 Q N -1.416 118.483 119.800 0.166 0.000 2.511 313 Q HA 0.563 4.903 4.340 0.000 0.000 0.289 313 Q C -2.892 173.116 176.000 0.013 0.000 1.021 313 Q CA -1.989 53.857 55.803 0.072 0.000 0.785 313 Q CB 1.794 30.551 28.738 0.031 0.000 1.472 313 Q HN -0.184 nan 8.270 nan 0.000 0.411 314 P HA 0.052 nan 4.420 nan 0.000 0.267 314 P C -1.519 175.514 177.300 -0.445 0.000 1.200 314 P CA 0.264 63.137 63.100 -0.379 0.000 0.772 314 P CB 0.154 31.615 31.700 -0.398 0.000 0.855 315 Y N 0.087 119.992 120.300 -0.659 0.000 2.509 315 Y HA 0.532 5.082 4.550 0.000 0.000 0.341 315 Y C 1.231 176.873 175.900 -0.429 0.000 1.038 315 Y CA -0.568 57.253 58.100 -0.464 0.000 1.089 315 Y CB 1.816 40.046 38.460 -0.383 0.000 1.241 315 Y HN 0.383 nan 8.280 nan 0.000 0.468 316 A N 1.762 124.440 122.820 -0.236 0.000 1.973 316 A HA 0.660 4.980 4.320 0.000 0.000 0.210 316 A C 0.424 177.822 177.584 -0.311 0.000 1.200 316 A CA 0.912 52.801 52.037 -0.247 0.000 0.707 316 A CB -0.001 18.876 19.000 -0.205 0.000 0.862 316 A HN 0.692 nan 8.150 nan 0.000 0.461 317 A N -0.816 121.772 122.820 -0.387 0.000 2.488 317 A HA 0.657 4.977 4.320 0.000 0.000 0.298 317 A C -1.621 175.775 177.584 -0.313 0.000 1.044 317 A CA -0.341 51.381 52.037 -0.526 0.000 0.693 317 A CB 1.259 19.564 19.000 -1.159 0.000 1.272 317 A HN 0.947 nan 8.150 nan 0.000 0.402 318 L N 1.901 122.864 121.223 -0.433 0.000 2.516 318 L HA 0.780 5.120 4.340 0.000 0.000 0.267 318 L C -2.151 174.373 176.870 -0.578 0.000 0.957 318 L CA -0.154 54.467 54.840 -0.365 0.000 0.860 318 L CB 1.364 43.216 42.059 -0.344 0.000 1.265 318 L HN 0.663 nan 8.230 nan 0.000 0.403 319 Y N 4.452 124.578 120.300 -0.291 0.000 2.512 319 Y HA 0.669 5.219 4.550 0.000 0.000 0.348 319 Y C -2.304 173.560 175.900 -0.061 0.000 0.990 319 Y CA -2.147 55.832 58.100 -0.201 0.000 1.033 319 Y CB 2.034 40.352 38.460 -0.236 0.000 1.259 319 Y HN 0.488 nan 8.280 nan 0.000 0.461 320 P HA -0.015 nan 4.420 nan 0.000 0.269 320 P C 0.372 177.872 177.300 0.333 0.000 1.215 320 P CA 0.221 63.391 63.100 0.116 0.000 0.780 320 P CB 0.696 32.382 31.700 -0.023 0.000 0.898 321 S N 0.483 116.399 115.700 0.361 0.000 2.607 321 S HA -0.022 4.448 4.470 0.000 0.000 0.224 321 S C 1.213 175.991 174.600 0.297 0.000 0.969 321 S CA 0.656 59.104 58.200 0.414 0.000 0.927 321 S CB -0.953 62.461 63.200 0.356 0.000 0.772 321 S HN 0.294 nan 8.310 nan 0.000 0.533 322 V N -0.583 119.461 119.914 0.217 0.000 0.508 322 V HA -0.267 3.853 4.120 0.000 0.000 0.092 322 V C 1.602 177.740 176.094 0.073 0.000 2.282 322 V CA 1.568 63.917 62.300 0.082 0.000 3.591 322 V CB -2.351 29.473 31.823 0.001 0.000 0.878 322 V HN 0.862 nan 8.190 nan 0.000 0.919 323 G N 3.353 112.238 108.800 0.142 0.000 2.664 323 G HA2 0.417 4.377 3.960 0.000 0.000 0.242 323 G HA3 0.417 4.377 3.960 0.000 0.000 0.242 323 G C -1.917 173.147 174.900 0.273 0.000 1.225 323 G CA 0.309 45.568 45.100 0.264 0.000 0.849 323 G HN 0.591 nan 8.290 nan 0.000 0.581 324 P HA 0.257 nan 4.420 nan 0.000 0.274 324 P C 0.400 177.817 177.300 0.195 0.000 1.246 324 P CA -0.048 63.194 63.100 0.237 0.000 0.795 324 P CB 1.339 33.158 31.700 0.198 0.000 1.006 325 G N 0.346 109.200 108.800 0.091 0.000 2.642 325 G HA2 0.701 4.662 3.960 0.000 0.000 0.291 325 G HA3 0.701 4.662 3.960 0.000 0.000 0.291 325 G C -0.192 174.631 174.900 -0.128 0.000 1.345 325 G CA -1.003 44.035 45.100 -0.103 0.000 1.043 325 G HN 0.655 nan 8.290 nan 0.000 0.528 326 I N -3.843 116.631 120.570 -0.160 0.000 3.206 326 I HA 0.680 4.850 4.170 0.000 0.000 0.313 326 I C -1.734 174.383 176.117 -0.001 0.000 1.103 326 I CA -1.329 59.944 61.300 -0.046 0.000 0.985 326 I CB 2.626 40.623 38.000 -0.004 0.000 1.240 326 I HN 0.363 nan 8.210 nan 0.000 0.464 327 Y N 3.157 123.418 120.300 -0.065 0.000 2.464 327 Y HA 0.525 5.075 4.550 0.000 0.000 0.326 327 Y C -1.913 174.028 175.900 0.068 0.000 0.969 327 Y CA -1.373 56.691 58.100 -0.060 0.000 1.270 327 Y CB 0.756 39.168 38.460 -0.080 0.000 1.103 327 Y HN 0.538 nan 8.280 nan 0.000 0.491 328 Y N 6.136 126.246 120.300 -0.317 0.000 2.361 328 Y HA 0.396 4.946 4.550 0.000 0.000 0.337 328 Y C -0.124 175.574 175.900 -0.336 0.000 0.965 328 Y CA -1.512 56.416 58.100 -0.288 0.000 1.091 328 Y CB 0.964 39.345 38.460 -0.131 0.000 1.182 328 Y HN 0.551 nan 8.280 nan 0.000 0.450 329 K N 4.669 124.636 120.400 -0.722 0.000 3.156 329 K HA -0.232 4.088 4.320 0.000 0.000 0.266 329 K C 0.878 177.230 176.600 -0.414 0.000 0.966 329 K CA 1.169 57.088 56.287 -0.612 0.000 0.719 329 K CB -1.936 30.124 32.500 -0.733 0.000 1.333 329 K HN 1.512 nan 8.250 nan 0.000 0.468 330 G N -0.801 107.677 108.800 -0.536 0.000 2.199 330 G HA2 -0.315 3.645 3.960 0.000 0.000 0.254 330 G HA3 -0.315 3.645 3.960 0.000 0.000 0.254 330 G C -0.113 174.763 174.900 -0.041 0.000 0.982 330 G CA 0.711 45.651 45.100 -0.267 0.000 0.632 330 G HN 0.330 nan 8.290 nan 0.000 0.529 331 K N 0.265 120.604 120.400 -0.102 0.000 2.378 331 K HA 0.562 4.882 4.320 0.000 0.000 0.252 331 K C -0.284 176.398 176.600 0.136 0.000 0.931 331 K CA -1.071 55.271 56.287 0.092 0.000 0.794 331 K CB 2.163 34.716 32.500 0.088 0.000 1.181 331 K HN 0.025 nan 8.250 nan 0.000 0.425 332 I N 4.063 124.670 120.570 0.062 0.000 2.471 332 I HA 0.230 4.400 4.170 0.000 0.000 0.286 332 I C 0.338 176.386 176.117 -0.114 0.000 1.079 332 I CA -0.103 61.110 61.300 -0.146 0.000 1.398 332 I CB -0.014 37.660 38.000 -0.543 0.000 1.403 332 I HN 0.451 nan 8.210 nan 0.000 0.530 333 I N 6.898 127.364 120.570 -0.173 0.000 2.498 333 I HA 0.366 4.536 4.170 0.000 0.000 0.290 333 I C -0.722 175.270 176.117 -0.209 0.000 1.032 333 I CA -0.512 60.741 61.300 -0.077 0.000 1.073 333 I CB 1.908 39.922 38.000 0.024 0.000 1.251 333 I HN 0.252 nan 8.210 nan 0.000 0.426 334 F N 5.310 125.277 119.950 0.029 0.000 2.507 334 F HA 0.514 5.041 4.527 -0.000 0.000 0.327 334 F C -0.176 175.658 175.800 0.057 0.000 1.068 334 F CA -0.880 57.148 58.000 0.047 0.000 0.965 334 F CB 1.787 40.806 39.000 0.031 0.000 1.192 334 F HN 0.210 nan 8.300 nan 0.000 0.476 335 L N 1.666 123.080 121.223 0.318 0.000 2.334 335 L HA 0.844 5.184 4.340 0.000 0.000 0.277 335 L C -0.125 176.905 176.870 0.267 0.000 1.075 335 L CA 0.197 55.184 54.840 0.246 0.000 0.804 335 L CB 0.994 43.195 42.059 0.236 0.000 1.174 335 L HN 0.650 nan 8.230 nan 0.000 0.438 336 G N 2.909 111.851 108.800 0.237 0.000 2.733 336 G HA2 0.637 4.597 3.960 0.000 0.000 0.288 336 G HA3 0.637 4.597 3.960 0.000 0.000 0.288 336 G C -2.008 173.113 174.900 0.368 0.000 1.373 336 G CA -0.320 44.929 45.100 0.248 0.000 0.895 336 G HN 0.825 nan 8.290 nan 0.000 0.479 337 Y N -2.257 118.154 120.300 0.185 0.000 2.609 337 Y HA 0.832 5.382 4.550 0.000 0.000 0.336 337 Y C 0.140 176.209 175.900 0.281 0.000 1.129 337 Y CA -0.507 57.728 58.100 0.225 0.000 1.040 337 Y CB 1.539 40.134 38.460 0.224 0.000 1.310 337 Y HN 1.501 nan 8.280 nan 0.000 0.460 338 G N -0.151 108.755 108.800 0.178 0.000 2.399 338 G HA2 0.466 4.426 3.960 0.000 0.000 0.256 338 G HA3 0.466 4.426 3.960 0.000 0.000 0.256 338 G C -1.408 173.606 174.900 0.190 0.000 1.236 338 G CA -0.310 44.858 45.100 0.114 0.000 0.914 338 G HN 1.352 nan 8.290 nan 0.000 0.482 339 G N -0.454 108.356 108.800 0.017 0.000 2.513 339 G HA2 0.641 4.601 3.960 0.000 0.000 0.317 339 G HA3 0.641 4.601 3.960 0.000 0.000 0.317 339 G C -0.320 174.427 174.900 -0.256 0.000 1.277 339 G CA -0.662 44.430 45.100 -0.013 0.000 0.955 339 G HN 0.600 nan 8.290 nan 0.000 0.484 340 L N 1.280 122.284 121.223 -0.364 0.000 2.439 340 L HA 0.169 4.509 4.340 0.000 0.000 0.269 340 L C 1.770 178.413 176.870 -0.379 0.000 1.179 340 L CA -0.265 54.245 54.840 -0.551 0.000 0.828 340 L CB 1.373 43.183 42.059 -0.415 0.000 1.106 340 L HN 0.795 nan 8.230 nan 0.000 0.467 341 E N 1.151 121.064 120.200 -0.480 0.000 2.028 341 E HA -0.117 4.233 4.350 0.000 0.000 0.191 341 E C 0.201 176.590 176.600 -0.352 0.000 0.988 341 E CA 0.684 56.818 56.400 -0.444 0.000 0.799 341 E CB 0.271 29.594 29.700 -0.628 0.000 0.755 341 E HN 0.495 nan 8.360 nan 0.000 0.447 342 H N 0.079 119.063 119.070 -0.143 0.000 2.629 342 H HA 0.139 4.695 4.556 0.000 0.000 0.357 342 H C -2.026 173.238 175.328 -0.107 0.000 1.121 342 H CA -2.495 53.488 56.048 -0.108 0.000 1.406 342 H CB 0.255 29.962 29.762 -0.090 0.000 1.456 342 H HN 0.104 nan 8.280 nan 0.000 0.579 343 P HA 0.049 nan 4.420 nan 0.000 0.226 343 P C -0.008 177.284 177.300 -0.014 0.000 1.783 343 P CA -0.364 62.713 63.100 -0.040 0.000 0.980 343 P CB -0.468 31.199 31.700 -0.055 0.000 1.967 344 I N 1.253 121.825 120.570 0.003 0.000 2.932 344 I HA -0.080 4.090 4.170 0.000 0.000 0.295 344 I C 0.888 177.025 176.117 0.034 0.000 1.227 344 I CA 0.819 62.131 61.300 0.019 0.000 1.429 344 I CB -0.414 37.596 38.000 0.017 0.000 1.339 344 I HN 0.234 nan 8.210 nan 0.000 0.589 345 N N 5.843 124.567 118.700 0.041 0.000 2.664 345 N HA 0.306 5.046 4.740 0.000 0.000 0.257 345 N C -0.468 175.075 175.510 0.055 0.000 1.108 345 N CA -0.336 52.751 53.050 0.061 0.000 0.822 345 N CB 1.483 40.002 38.487 0.053 0.000 1.199 345 N HN 0.574 nan 8.380 nan 0.000 0.529 346 E N 0.404 120.642 120.200 0.063 0.000 2.264 346 E HA 0.342 4.692 4.350 0.000 0.000 0.260 346 E C -0.607 176.028 176.600 0.057 0.000 0.961 346 E CA -0.766 55.666 56.400 0.052 0.000 0.834 346 E CB 1.617 31.346 29.700 0.049 0.000 1.230 346 E HN 0.263 nan 8.360 nan 0.000 0.412 347 N N 0.986 119.714 118.700 0.047 0.000 2.500 347 N HA 0.147 4.887 4.740 0.000 0.000 0.236 347 N C -0.530 175.009 175.510 0.049 0.000 1.022 347 N CA -0.410 52.667 53.050 0.046 0.000 0.935 347 N CB 0.927 39.435 38.487 0.035 0.000 1.147 347 N HN 0.205 nan 8.380 nan 0.000 0.512 348 V N 1.373 121.326 119.914 0.065 0.000 3.051 348 V HA 0.249 4.369 4.120 0.000 0.000 0.306 348 V C 0.916 177.043 176.094 0.056 0.000 1.083 348 V CA -0.995 61.345 62.300 0.067 0.000 1.104 348 V CB 0.654 32.542 31.823 0.110 0.000 1.027 348 V HN 0.593 nan 8.190 nan 0.000 0.483 349 I N 2.978 123.543 120.570 -0.007 0.000 2.880 349 I HA 0.256 4.426 4.170 0.000 0.000 0.296 349 I C 0.056 176.226 176.117 0.087 0.000 1.220 349 I CA 0.788 62.051 61.300 -0.062 0.000 1.435 349 I CB 0.067 37.867 38.000 -0.334 0.000 1.339 349 I HN 1.099 nan 8.210 nan 0.000 0.583 350 c N 7.682 126.374 118.600 0.153 0.000 3.241 350 c HA 0.459 5.029 4.570 0.000 0.000 0.348 350 c C -1.329 172.913 174.090 0.252 0.000 1.180 350 c CA -0.732 55.766 56.329 0.282 0.000 1.273 350 c CB 1.473 44.065 42.510 0.138 0.000 1.620 350 c HN 0.902 nan 8.230 nan 0.000 0.510 351 N N 2.751 121.644 118.700 0.321 0.000 2.519 351 N HA 0.336 5.076 4.740 0.000 0.000 0.286 351 N C -0.125 175.449 175.510 0.107 0.000 1.079 351 N CA -0.099 53.087 53.050 0.226 0.000 0.878 351 N CB 2.130 40.807 38.487 0.316 0.000 1.375 351 N HN 0.770 nan 8.380 nan 0.000 0.514 352 T N 0.592 115.167 114.554 0.036 0.000 3.069 352 T HA 0.050 4.400 4.350 0.000 0.000 0.252 352 T C 0.557 175.254 174.700 -0.005 0.000 1.053 352 T CA 0.273 62.359 62.100 -0.024 0.000 0.964 352 T CB -0.092 68.751 68.868 -0.042 0.000 1.005 352 T HN 0.697 nan 8.240 nan 0.000 0.532 353 T N -0.420 114.149 114.554 0.026 0.000 2.902 353 T HA 0.416 4.766 4.350 0.000 0.000 0.301 353 T C 1.476 176.186 174.700 0.017 0.000 1.012 353 T CA 0.515 62.627 62.100 0.021 0.000 1.151 353 T CB 0.706 69.593 68.868 0.032 0.000 0.946 353 T HN 0.331 nan 8.240 nan 0.000 0.542 354 G N 1.896 110.699 108.800 0.005 0.000 2.179 354 G HA2 -0.259 3.701 3.960 0.000 0.000 0.260 354 G HA3 -0.259 3.701 3.960 0.000 0.000 0.260 354 G C 0.309 175.198 174.900 -0.018 0.000 0.977 354 G CA -0.045 45.054 45.100 -0.000 0.000 0.641 354 G HN 1.089 nan 8.290 nan 0.000 0.533 355 c N 2.515 121.098 118.600 -0.028 0.000 2.185 355 c HA 0.492 5.062 4.570 0.000 0.000 0.357 355 c C -1.645 172.420 174.090 -0.041 0.000 1.053 355 c CA -1.784 54.515 56.329 -0.049 0.000 1.552 355 c CB 0.038 42.500 42.510 -0.079 0.000 1.679 355 c HN 0.339 nan 8.230 nan 0.000 0.453 356 P HA 0.168 nan 4.420 nan 0.000 0.261 356 P C 1.054 178.337 177.300 -0.029 0.000 1.173 356 P CA 1.687 64.773 63.100 -0.023 0.000 0.760 356 P CB 0.288 31.979 31.700 -0.016 0.000 0.783 357 G N 1.366 110.149 108.800 -0.028 0.000 2.168 357 G HA2 -0.240 3.720 3.960 0.000 0.000 0.257 357 G HA3 -0.240 3.720 3.960 0.000 0.000 0.257 357 G C 0.111 174.985 174.900 -0.043 0.000 0.997 357 G CA 0.004 45.086 45.100 -0.030 0.000 0.708 357 G HN 0.480 nan 8.290 nan 0.000 0.520 358 K N 0.569 120.935 120.400 -0.056 0.000 2.123 358 K HA 0.759 5.079 4.320 0.000 0.000 0.259 358 K C 0.615 177.171 176.600 -0.075 0.000 0.960 358 K CA 0.287 56.524 56.287 -0.083 0.000 0.872 358 K CB 1.820 34.247 32.500 -0.123 0.000 1.079 358 K HN 0.536 nan 8.250 nan 0.000 0.440 359 T N -2.501 112.004 114.554 -0.081 0.000 2.804 359 T HA 0.200 4.550 4.350 0.000 0.000 0.290 359 T C 0.904 175.565 174.700 -0.065 0.000 1.099 359 T CA -0.632 61.433 62.100 -0.058 0.000 1.011 359 T CB 1.387 70.232 68.868 -0.038 0.000 1.291 359 T HN 0.222 nan 8.240 nan 0.000 0.523 360 Q N 0.061 119.840 119.800 -0.035 0.000 2.135 360 Q HA -0.132 4.208 4.340 0.000 0.000 0.204 360 Q C 2.319 178.305 176.000 -0.023 0.000 0.981 360 Q CA 1.743 57.534 55.803 -0.020 0.000 0.856 360 Q CB -0.464 28.275 28.738 0.002 0.000 0.902 360 Q HN 0.782 nan 8.270 nan 0.000 0.425 361 R N 0.606 121.093 120.500 -0.022 0.000 2.096 361 R HA -0.176 4.164 4.340 0.000 0.000 0.240 361 R C 1.536 177.811 176.300 -0.041 0.000 1.139 361 R CA 1.962 58.052 56.100 -0.017 0.000 0.952 361 R CB -0.120 30.172 30.300 -0.012 0.000 0.854 361 R HN 0.207 nan 8.270 nan 0.000 0.436 362 D N 0.170 120.525 120.400 -0.075 0.000 2.123 362 D HA -0.192 4.448 4.640 0.000 0.000 0.196 362 D C 2.027 178.238 176.300 -0.148 0.000 0.992 362 D CA 1.584 55.512 54.000 -0.119 0.000 0.833 362 D CB -0.492 40.209 40.800 -0.165 0.000 0.954 362 D HN 0.379 nan 8.370 nan 0.000 0.455 363 c N 0.799 119.308 118.600 -0.151 0.000 2.429 363 c HA -0.089 4.481 4.570 0.000 0.000 0.277 363 c C 2.485 176.595 174.090 0.033 0.000 1.262 363 c CA 0.373 56.651 56.329 -0.085 0.000 1.733 363 c CB -1.349 41.152 42.510 -0.014 0.000 2.010 363 c HN 0.416 nan 8.230 nan 0.000 0.483 364 N N 0.109 118.818 118.700 0.014 0.000 2.166 364 N HA -0.207 4.533 4.740 0.000 0.000 0.186 364 N C 1.802 177.283 175.510 -0.048 0.000 1.019 364 N CA 1.000 54.069 53.050 0.031 0.000 0.856 364 N CB -0.203 38.310 38.487 0.043 0.000 0.993 364 N HN 0.467 nan 8.380 nan 0.000 0.426 365 Q N 0.676 120.432 119.800 -0.074 0.000 2.230 365 Q HA 0.133 4.473 4.340 0.000 0.000 0.202 365 Q C 1.659 177.541 176.000 -0.197 0.000 0.963 365 Q CA 0.819 56.526 55.803 -0.159 0.000 0.866 365 Q CB -0.054 28.650 28.738 -0.056 0.000 0.931 365 Q HN 0.344 nan 8.270 nan 0.000 0.452 366 A N -0.370 122.422 122.820 -0.047 0.000 2.167 366 A HA -0.032 4.288 4.320 0.000 0.000 0.214 366 A C 1.909 179.656 177.584 0.272 0.000 1.151 366 A CA 1.068 53.169 52.037 0.105 0.000 0.735 366 A CB -0.509 18.577 19.000 0.144 0.000 0.802 366 A HN 0.390 nan 8.150 nan 0.000 0.467 367 S N -0.128 115.654 115.700 0.135 0.000 2.603 367 S HA 0.086 4.556 4.470 0.000 0.000 0.229 367 S C 0.407 175.113 174.600 0.177 0.000 0.972 367 S CA 0.501 58.839 58.200 0.230 0.000 0.935 367 S CB -0.697 62.603 63.200 0.167 0.000 0.769 367 S HN 0.862 nan 8.310 nan 0.000 0.536 368 H N -2.443 116.811 119.070 0.306 0.000 3.003 368 H HA 0.752 5.308 4.556 0.000 0.000 0.327 368 H C -1.064 174.490 175.328 0.375 0.000 1.353 368 H CA -0.550 55.616 56.048 0.196 0.000 1.142 368 H CB 0.832 30.644 29.762 0.083 0.000 1.864 368 H HN 0.100 nan 8.280 nan 0.000 0.529 369 S N 0.400 116.444 115.700 0.572 0.000 2.546 369 S HA 0.417 4.887 4.470 0.000 0.000 0.274 369 S C -2.375 172.511 174.600 0.477 0.000 1.121 369 S CA -1.500 57.009 58.200 0.515 0.000 0.887 369 S CB 1.628 65.164 63.200 0.559 0.000 1.094 369 S HN 0.481 nan 8.310 nan 0.000 0.474 370 P HA -0.033 nan 4.420 nan 0.000 0.218 370 P C 1.268 178.800 177.300 0.386 0.000 1.148 370 P CA 0.735 64.026 63.100 0.319 0.000 0.822 370 P CB -0.093 31.761 31.700 0.257 0.000 0.784 371 W N -0.855 120.584 121.300 0.232 0.000 2.331 371 W HA -0.152 4.508 4.660 0.000 0.000 0.291 371 W C 0.124 176.746 176.519 0.172 0.000 1.214 371 W CA 0.890 58.360 57.345 0.209 0.000 1.228 371 W CB -0.195 29.446 29.460 0.303 0.000 1.135 371 W HN -0.111 nan 8.180 nan 0.000 0.537 372 F N 1.229 121.282 119.950 0.171 0.000 2.850 372 F HA 0.170 4.697 4.527 0.000 0.000 0.306 372 F C 1.081 176.931 175.800 0.083 0.000 1.162 372 F CA 0.131 58.118 58.000 -0.022 0.000 1.327 372 F CB -0.350 38.588 39.000 -0.103 0.000 0.953 372 F HN -0.265 nan 8.300 nan 0.000 0.507 373 S N 0.511 116.327 115.700 0.193 0.000 3.587 373 S HA -0.261 4.209 4.470 0.000 0.000 0.337 373 S C 0.256 174.946 174.600 0.150 0.000 1.119 373 S CA 0.734 59.020 58.200 0.143 0.000 0.976 373 S CB -1.471 61.793 63.200 0.106 0.000 0.922 373 S HN 0.695 nan 8.310 nan 0.000 0.503 374 D N -0.812 119.713 120.400 0.209 0.000 2.955 374 D HA -0.183 4.457 4.640 0.000 0.000 0.226 374 D C 0.330 176.639 176.300 0.014 0.000 1.178 374 D CA 1.140 55.223 54.000 0.138 0.000 0.808 374 D CB -0.426 40.386 40.800 0.021 0.000 1.099 374 D HN 0.506 nan 8.370 nan 0.000 0.421 375 R N 0.619 121.193 120.500 0.122 0.000 2.543 375 R HA 0.273 4.613 4.340 0.000 0.000 0.277 375 R C 0.661 176.975 176.300 0.023 0.000 1.074 375 R CA -0.426 55.712 56.100 0.064 0.000 1.076 375 R CB 0.349 30.760 30.300 0.186 0.000 0.993 375 R HN -0.032 nan 8.270 nan 0.000 0.459 376 R N 2.198 122.670 120.500 -0.046 0.000 2.404 376 R HA 0.102 4.442 4.340 0.000 0.000 0.315 376 R C 0.132 176.362 176.300 -0.116 0.000 1.032 376 R CA 0.223 56.301 56.100 -0.037 0.000 0.992 376 R CB 0.224 30.504 30.300 -0.033 0.000 0.959 376 R HN 0.332 nan 8.270 nan 0.000 0.428 377 M N 4.402 123.843 119.600 -0.266 0.000 2.194 377 M HA 0.183 4.663 4.480 0.000 0.000 0.347 377 M C -0.089 176.098 176.300 -0.187 0.000 1.439 377 M CA -0.283 54.772 55.300 -0.409 0.000 1.131 377 M CB 0.194 32.022 32.600 -1.286 0.000 1.733 377 M HN 0.377 nan 8.290 nan 0.000 0.467 378 V N 2.229 122.129 119.914 -0.024 0.000 3.141 378 V HA 0.715 4.835 4.120 0.000 0.000 0.312 378 V C -0.609 175.613 176.094 0.213 0.000 1.157 378 V CA -1.082 61.269 62.300 0.085 0.000 1.041 378 V CB 2.368 34.239 31.823 0.081 0.000 1.071 378 V HN 0.788 nan 8.190 nan 0.000 0.441 379 N N -0.059 118.776 118.700 0.225 0.000 2.443 379 N HA 0.823 5.563 4.740 0.000 0.000 0.293 379 N C -0.840 174.822 175.510 0.254 0.000 1.159 379 N CA -0.436 52.777 53.050 0.271 0.000 0.904 379 N CB 2.012 40.641 38.487 0.236 0.000 1.214 379 N HN 0.964 nan 8.380 nan 0.000 0.513 380 S N 0.338 116.178 115.700 0.234 0.000 2.595 380 S HA 0.540 5.010 4.470 0.000 0.000 0.281 380 S C -1.232 173.456 174.600 0.147 0.000 1.117 380 S CA -0.699 57.614 58.200 0.188 0.000 0.873 380 S CB 1.267 64.527 63.200 0.099 0.000 1.108 380 S HN 0.282 nan 8.310 nan 0.000 0.477 381 I N 2.220 122.874 120.570 0.140 0.000 2.330 381 I HA 0.409 4.579 4.170 0.000 0.000 0.289 381 I C -0.745 175.409 176.117 0.061 0.000 1.001 381 I CA -0.556 60.815 61.300 0.119 0.000 1.193 381 I CB 0.843 38.920 38.000 0.128 0.000 1.345 381 I HN 0.588 nan 8.210 nan 0.000 0.461 382 I N 7.059 127.660 120.570 0.051 0.000 2.328 382 I HA 0.280 4.450 4.170 0.000 0.000 0.287 382 I C -0.150 175.989 176.117 0.036 0.000 1.012 382 I CA -0.700 60.583 61.300 -0.028 0.000 1.195 382 I CB 1.496 39.471 38.000 -0.041 0.000 1.350 382 I HN 0.118 nan 8.210 nan 0.000 0.464 383 V N 7.543 127.436 119.914 -0.035 0.000 2.407 383 V HA 0.273 4.393 4.120 0.000 0.000 0.278 383 V C 0.280 176.370 176.094 -0.006 0.000 1.037 383 V CA -0.599 61.701 62.300 0.000 0.000 0.900 383 V CB 1.691 33.502 31.823 -0.022 0.000 0.983 383 V HN 0.370 nan 8.190 nan 0.000 0.459 384 V N 4.039 123.986 119.914 0.055 0.000 2.481 384 V HA 0.416 4.536 4.120 0.000 0.000 0.286 384 V C -0.457 175.690 176.094 0.088 0.000 1.042 384 V CA -0.499 61.844 62.300 0.072 0.000 0.928 384 V CB 1.804 33.733 31.823 0.177 0.000 0.986 384 V HN 0.877 nan 8.190 nan 0.000 0.462 385 D N 3.345 123.799 120.400 0.089 0.000 2.425 385 D HA 0.506 5.146 4.640 0.000 0.000 0.240 385 D C -0.440 175.938 176.300 0.131 0.000 1.080 385 D CA -0.259 53.801 54.000 0.100 0.000 0.836 385 D CB 1.333 42.180 40.800 0.077 0.000 1.125 385 D HN 0.399 nan 8.370 nan 0.000 0.525 386 K N 1.690 122.176 120.400 0.142 0.000 2.507 386 K HA 0.614 4.934 4.320 0.000 0.000 0.251 386 K C -0.049 176.620 176.600 0.115 0.000 0.943 386 K CA -0.749 55.627 56.287 0.148 0.000 0.794 386 K CB 1.993 34.619 32.500 0.211 0.000 1.188 386 K HN 0.543 nan 8.250 nan 0.000 0.428 387 G N 1.831 110.685 108.800 0.089 0.000 2.563 387 G HA2 0.118 4.078 3.960 0.000 0.000 0.283 387 G HA3 0.118 4.078 3.960 0.000 0.000 0.283 387 G C 0.731 175.670 174.900 0.066 0.000 1.309 387 G CA -0.537 44.605 45.100 0.069 0.000 1.022 387 G HN 0.573 nan 8.290 nan 0.000 0.501 388 L N -0.351 120.903 121.223 0.052 0.000 1.989 388 L HA -0.063 4.277 4.340 0.000 0.000 0.211 388 L C 1.811 178.703 176.870 0.036 0.000 1.071 388 L CA 1.965 56.832 54.840 0.045 0.000 0.749 388 L CB -0.157 41.923 42.059 0.035 0.000 0.890 388 L HN 0.535 nan 8.230 nan 0.000 0.431 389 N N -1.499 117.219 118.700 0.029 0.000 2.159 389 N HA 0.126 4.866 4.740 0.000 0.000 0.217 389 N C 0.121 175.641 175.510 0.018 0.000 1.223 389 N CA 0.609 53.670 53.050 0.019 0.000 0.896 389 N CB 0.442 38.936 38.487 0.013 0.000 1.064 389 N HN 0.397 nan 8.380 nan 0.000 0.518 390 S N 0.330 116.047 115.700 0.027 0.000 2.672 390 S HA 0.501 4.971 4.470 0.000 0.000 0.276 390 S C 0.325 174.944 174.600 0.031 0.000 1.207 390 S CA -0.652 57.563 58.200 0.025 0.000 1.002 390 S CB 1.225 64.444 63.200 0.030 0.000 0.998 390 S HN -0.041 nan 8.310 nan 0.000 0.542 391 I N 3.354 123.935 120.570 0.019 0.000 2.683 391 I HA 0.194 4.364 4.170 0.000 0.000 0.286 391 I C -1.506 174.658 176.117 0.078 0.000 1.175 391 I CA -1.243 60.068 61.300 0.017 0.000 1.429 391 I CB -0.093 37.889 38.000 -0.030 0.000 1.371 391 I HN 0.568 nan 8.210 nan 0.000 0.569 392 P HA 0.205 nan 4.420 nan 0.000 0.274 392 P C -1.196 176.306 177.300 0.336 0.000 1.256 392 P CA -0.507 62.730 63.100 0.228 0.000 0.795 392 P CB 0.828 32.691 31.700 0.273 0.000 1.038 393 K N 0.525 121.064 120.400 0.232 0.000 2.395 393 K HA 0.665 4.985 4.320 0.000 0.000 0.247 393 K C -0.645 175.904 176.600 -0.085 0.000 0.973 393 K CA -0.912 55.481 56.287 0.176 0.000 0.828 393 K CB 1.848 34.404 32.500 0.094 0.000 1.272 393 K HN 0.395 nan 8.250 nan 0.000 0.439 394 L N 1.394 122.440 121.223 -0.296 0.000 2.386 394 L HA 0.519 4.859 4.340 0.000 0.000 0.271 394 L C -0.672 175.964 176.870 -0.391 0.000 0.993 394 L CA -0.880 53.688 54.840 -0.454 0.000 0.819 394 L CB 2.157 43.707 42.059 -0.848 0.000 1.294 394 L HN 0.569 nan 8.230 nan 0.000 0.414 395 K N 2.106 122.291 120.400 -0.357 0.000 2.397 395 K HA 0.691 5.011 4.320 0.000 0.000 0.253 395 K C -1.654 174.608 176.600 -0.565 0.000 0.932 395 K CA -0.540 55.471 56.287 -0.459 0.000 0.795 395 K CB 2.334 34.639 32.500 -0.324 0.000 1.159 395 K HN 0.346 nan 8.250 nan 0.000 0.424 396 V N 4.272 123.729 119.914 -0.763 0.000 2.459 396 V HA 0.490 4.610 4.120 0.000 0.000 0.295 396 V C -1.197 174.531 176.094 -0.610 0.000 1.029 396 V CA -0.601 61.325 62.300 -0.624 0.000 0.874 396 V CB 0.951 32.329 31.823 -0.742 0.000 0.985 396 V HN 0.725 nan 8.190 nan 0.000 0.438 397 W N 1.746 122.968 121.300 -0.130 0.000 2.702 397 W HA 0.594 5.254 4.660 -0.000 0.000 0.331 397 W C 0.124 176.690 176.519 0.078 0.000 1.049 397 W CA -0.555 56.776 57.345 -0.022 0.000 1.230 397 W CB 1.867 31.275 29.460 -0.087 0.000 1.408 397 W HN 0.361 nan 8.180 nan 0.000 0.492 398 T N 4.388 119.171 114.554 0.382 0.000 2.771 398 T HA 0.430 4.780 4.350 0.000 0.000 0.291 398 T C 0.118 174.963 174.700 0.242 0.000 0.954 398 T CA -0.444 61.847 62.100 0.318 0.000 1.045 398 T CB 0.400 69.428 68.868 0.266 0.000 0.917 398 T HN 0.120 nan 8.240 nan 0.000 0.484 399 I N 2.676 123.367 120.570 0.201 0.000 2.441 399 I HA 0.178 4.348 4.170 0.000 0.000 0.287 399 I C 1.067 177.254 176.117 0.117 0.000 1.049 399 I CA -0.418 60.968 61.300 0.143 0.000 1.381 399 I CB 1.228 39.304 38.000 0.128 0.000 1.409 399 I HN 0.552 nan 8.210 nan 0.000 0.523 400 S N 5.822 121.575 115.700 0.088 0.000 2.564 400 S HA 0.165 4.635 4.470 0.000 0.000 0.278 400 S C 1.136 175.771 174.600 0.057 0.000 1.333 400 S CA -0.506 57.735 58.200 0.068 0.000 1.048 400 S CB 0.730 63.962 63.200 0.053 0.000 0.900 400 S HN 0.605 nan 8.310 nan 0.000 0.505 401 M N 3.656 123.286 119.600 0.051 0.000 2.539 401 M HA -0.033 4.447 4.480 0.000 0.000 0.261 401 M C 2.018 178.332 176.300 0.024 0.000 1.069 401 M CA 1.127 56.453 55.300 0.045 0.000 1.081 401 M CB -0.261 32.372 32.600 0.054 0.000 1.412 401 M HN 0.646 nan 8.290 nan 0.000 0.482 402 R N -0.186 120.328 120.500 0.024 0.000 2.148 402 R HA -0.055 4.285 4.340 0.000 0.000 0.223 402 R C 1.998 178.295 176.300 -0.005 0.000 1.088 402 R CA 0.753 56.860 56.100 0.012 0.000 0.985 402 R CB 0.022 30.334 30.300 0.019 0.000 0.880 402 R HN 0.388 nan 8.270 nan 0.000 0.451 403 Q N -0.324 119.481 119.800 0.008 0.000 2.391 403 Q HA 0.110 4.450 4.340 0.000 0.000 0.211 403 Q C -0.076 175.974 176.000 0.085 0.000 0.908 403 Q CA 0.482 56.295 55.803 0.017 0.000 0.920 403 Q CB 0.364 29.100 28.738 -0.003 0.000 1.056 403 Q HN 0.094 nan 8.270 nan 0.000 0.523 404 N N -0.811 117.923 118.700 0.058 0.000 2.229 404 N HA 0.217 4.957 4.740 0.000 0.000 0.298 404 N C -1.308 174.173 175.510 -0.048 0.000 1.114 404 N CA -0.432 52.697 53.050 0.131 0.000 0.776 404 N CB 0.917 39.544 38.487 0.232 0.000 1.501 404 N HN -0.224 nan 8.380 nan 0.000 0.474 405 Y N 0.042 120.360 120.300 0.029 0.000 2.230 405 Y HA 0.166 4.716 4.550 0.000 0.000 0.354 405 Y C 0.739 176.681 175.900 0.070 0.000 1.343 405 Y CA -0.186 57.877 58.100 -0.062 0.000 1.693 405 Y CB 0.229 38.484 38.460 -0.341 0.000 1.553 405 Y HN 0.402 nan 8.280 nan 0.000 0.599 406 W N 2.614 123.966 121.300 0.086 0.000 2.561 406 W HA -0.042 4.618 4.660 0.000 0.000 0.343 406 W C 0.238 176.791 176.519 0.057 0.000 1.190 406 W CA 0.243 57.616 57.345 0.048 0.000 1.232 406 W CB -0.124 29.317 29.460 -0.032 0.000 1.195 406 W HN 0.646 nan 8.180 nan 0.000 0.571 407 G N 5.617 114.376 108.800 -0.069 0.000 2.202 407 G HA2 0.259 4.219 3.960 0.000 0.000 0.251 407 G HA3 0.259 4.219 3.960 0.000 0.000 0.251 407 G C -0.547 174.478 174.900 0.209 0.000 1.219 407 G CA 0.018 45.177 45.100 0.099 0.000 0.943 407 G HN 0.489 nan 8.290 nan 0.000 0.465 408 S N 1.254 117.013 115.700 0.098 0.000 2.794 408 S HA 0.406 4.876 4.470 0.000 0.000 0.299 408 S C -0.374 173.839 174.600 -0.646 0.000 1.179 408 S CA -0.949 57.077 58.200 -0.289 0.000 0.838 408 S CB 1.591 64.730 63.200 -0.101 0.000 1.206 408 S HN 0.727 nan 8.310 nan 0.000 0.523 409 E N -0.119 119.643 120.200 -0.730 0.000 2.408 409 E HA 0.522 4.872 4.350 0.000 0.000 0.259 409 E C 0.316 176.983 176.600 0.112 0.000 1.110 409 E CA -0.096 56.154 56.400 -0.251 0.000 0.929 409 E CB 0.544 30.279 29.700 0.059 0.000 0.971 409 E HN 0.753 nan 8.360 nan 0.000 0.438 410 G N 0.543 109.574 108.800 0.385 0.000 2.341 410 G HA2 0.423 4.383 3.960 0.000 0.000 0.299 410 G HA3 0.423 4.383 3.960 0.000 0.000 0.299 410 G C -1.592 173.649 174.900 0.569 0.000 1.274 410 G CA -0.813 44.562 45.100 0.457 0.000 0.853 410 G HN 0.578 nan 8.290 nan 0.000 0.493 411 R N -1.304 119.486 120.500 0.484 0.000 2.734 411 R HA 0.785 5.125 4.340 0.000 0.000 0.271 411 R C -1.814 174.647 176.300 0.268 0.000 1.021 411 R CA -0.961 55.366 56.100 0.379 0.000 0.893 411 R CB 1.160 31.703 30.300 0.405 0.000 1.244 411 R HN 0.506 nan 8.270 nan 0.000 0.464 412 L N 2.075 123.417 121.223 0.199 0.000 2.334 412 L HA 0.610 4.950 4.340 0.000 0.000 0.273 412 L C -0.820 176.119 176.870 0.114 0.000 1.013 412 L CA -1.133 53.784 54.840 0.128 0.000 0.816 412 L CB 1.982 44.084 42.059 0.072 0.000 1.278 412 L HN 0.459 nan 8.230 nan 0.000 0.431 413 L N 3.855 125.142 121.223 0.106 0.000 2.439 413 L HA 0.401 4.741 4.340 0.000 0.000 0.270 413 L C -1.112 175.837 176.870 0.131 0.000 0.972 413 L CA -0.550 54.350 54.840 0.099 0.000 0.836 413 L CB 2.376 44.435 42.059 0.000 0.000 1.255 413 L HN 0.356 nan 8.230 nan 0.000 0.404 414 L N 5.693 126.978 121.223 0.103 0.000 2.259 414 L HA 0.533 4.873 4.340 0.000 0.000 0.288 414 L C -1.126 175.831 176.870 0.144 0.000 1.051 414 L CA 0.155 55.054 54.840 0.099 0.000 0.824 414 L CB 0.568 42.680 42.059 0.089 0.000 1.206 414 L HN 0.437 nan 8.230 nan 0.000 0.429 415 L N 6.408 127.748 121.223 0.194 0.000 2.343 415 L HA 0.753 5.093 4.340 0.000 0.000 0.278 415 L C 0.938 177.921 176.870 0.188 0.000 0.996 415 L CA -0.200 54.758 54.840 0.197 0.000 0.831 415 L CB 1.245 43.420 42.059 0.193 0.000 1.232 415 L HN 0.853 nan 8.230 nan 0.000 0.413 416 G N 3.567 112.455 108.800 0.146 0.000 2.536 416 G HA2 -0.365 3.595 3.960 0.000 0.000 0.280 416 G HA3 -0.365 3.595 3.960 0.000 0.000 0.280 416 G C 0.302 175.259 174.900 0.095 0.000 1.152 416 G CA 0.610 45.782 45.100 0.120 0.000 0.970 416 G HN 0.684 nan 8.290 nan 0.000 0.549 417 N N 1.376 120.119 118.700 0.072 0.000 2.338 417 N HA 0.328 5.068 4.740 0.000 0.000 0.251 417 N C -0.382 175.137 175.510 0.016 0.000 1.199 417 N CA 0.172 53.255 53.050 0.056 0.000 0.879 417 N CB 0.162 38.671 38.487 0.038 0.000 1.159 417 N HN 0.532 nan 8.380 nan 0.000 0.514 418 K N 0.144 120.535 120.400 -0.015 0.000 2.318 418 K HA 0.488 4.809 4.320 0.000 0.000 0.249 418 K C -0.788 175.690 176.600 -0.204 0.000 0.942 418 K CA -0.713 55.471 56.287 -0.171 0.000 0.808 418 K CB 2.484 34.797 32.500 -0.312 0.000 1.189 418 K HN -0.018 nan 8.250 nan 0.000 0.428 419 I N 2.959 123.338 120.570 -0.318 0.000 2.355 419 I HA 0.260 4.430 4.170 0.000 0.000 0.288 419 I C -0.950 174.967 176.117 -0.334 0.000 0.999 419 I CA -0.861 60.288 61.300 -0.251 0.000 1.163 419 I CB 0.568 38.383 38.000 -0.309 0.000 1.316 419 I HN 0.412 nan 8.210 nan 0.000 0.454 420 Y N 6.433 126.673 120.300 -0.100 0.000 2.308 420 Y HA 0.525 5.075 4.550 0.000 0.000 0.329 420 Y C 0.105 175.977 175.900 -0.047 0.000 1.111 420 Y CA -0.511 57.540 58.100 -0.083 0.000 1.179 420 Y CB 1.501 39.906 38.460 -0.091 0.000 1.201 420 Y HN 0.442 nan 8.280 nan 0.000 0.483 421 I N 4.351 124.972 120.570 0.085 0.000 2.433 421 I HA 0.396 4.566 4.170 0.000 0.000 0.292 421 I C -1.744 174.529 176.117 0.259 0.000 1.001 421 I CA -0.971 60.392 61.300 0.106 0.000 1.119 421 I CB 1.102 39.079 38.000 -0.039 0.000 1.289 421 I HN 0.663 nan 8.210 nan 0.000 0.438 422 Y N 6.771 127.169 120.300 0.163 0.000 2.409 422 Y HA 0.706 5.256 4.550 0.000 0.000 0.343 422 Y C -0.882 175.100 175.900 0.136 0.000 0.973 422 Y CA -0.436 57.751 58.100 0.146 0.000 1.064 422 Y CB 1.777 40.239 38.460 0.003 0.000 1.207 422 Y HN 0.632 nan 8.280 nan 0.000 0.452 423 T N 3.849 117.872 114.554 -0.886 0.000 2.893 423 T HA 0.420 4.770 4.350 0.000 0.000 0.293 423 T C -0.761 173.195 174.700 -1.241 0.000 1.027 423 T CA -1.161 60.455 62.100 -0.807 0.000 0.988 423 T CB 1.590 70.332 68.868 -0.210 0.000 1.043 423 T HN 0.956 nan 8.240 nan 0.000 0.461 424 R N 1.631 121.661 120.500 -0.782 0.000 2.570 424 R HA 0.214 4.554 4.340 0.000 0.000 0.277 424 R C -0.492 175.567 176.300 -0.401 0.000 1.039 424 R CA -0.054 55.758 56.100 -0.479 0.000 1.065 424 R CB 0.114 30.305 30.300 -0.182 0.000 0.964 424 R HN 0.655 nan 8.270 nan 0.000 0.428 425 S N 3.175 118.648 115.700 -0.379 0.000 3.483 425 S HA -0.011 4.459 4.470 0.000 0.000 0.274 425 S C 1.018 175.411 174.600 -0.345 0.000 1.289 425 S CA -0.059 57.902 58.200 -0.398 0.000 0.938 425 S CB 0.801 63.730 63.200 -0.452 0.000 1.453 425 S HN 0.788 nan 8.310 nan 0.000 0.494 426 T N -0.474 113.891 114.554 -0.315 0.000 3.148 426 T HA 0.132 4.482 4.350 0.000 0.000 0.253 426 T C 0.924 175.311 174.700 -0.522 0.000 1.134 426 T CA 0.428 62.315 62.100 -0.356 0.000 1.051 426 T CB 0.132 68.832 68.868 -0.281 0.000 0.959 426 T HN 0.354 nan 8.240 nan 0.000 0.525 427 S N -1.070 114.310 115.700 -0.534 0.000 2.841 427 S HA 0.469 4.939 4.470 0.000 0.000 0.274 427 S C 1.005 175.386 174.600 -0.365 0.000 1.044 427 S CA -0.276 57.608 58.200 -0.526 0.000 0.952 427 S CB 0.102 62.975 63.200 -0.545 0.000 1.331 427 S HN 0.562 nan 8.310 nan 0.000 0.610 428 W N 1.653 122.865 121.300 -0.147 0.000 2.374 428 W HA 0.016 4.676 4.660 0.000 0.000 0.288 428 W C 0.912 177.440 176.519 0.016 0.000 1.218 428 W CA 0.786 58.132 57.345 0.001 0.000 1.245 428 W CB -1.307 28.209 29.460 0.093 0.000 1.126 428 W HN 0.653 nan 8.180 nan 0.000 0.545 429 H N 2.909 121.255 119.070 -1.207 0.000 3.118 429 H HA 0.114 4.670 4.556 0.000 0.000 0.266 429 H C 1.403 176.288 175.328 -0.739 0.000 1.465 429 H CA 0.929 56.317 56.048 -1.100 0.000 1.460 429 H CB 0.707 29.389 29.762 -1.800 0.000 1.661 429 H HN 0.089 nan 8.280 nan 0.000 0.516 430 S N 3.414 118.731 115.700 -0.638 0.000 2.489 430 S HA 0.006 4.476 4.470 0.000 0.000 0.228 430 S C 0.674 174.863 174.600 -0.685 0.000 0.995 430 S CA -0.063 57.808 58.200 -0.549 0.000 0.934 430 S CB 0.235 63.233 63.200 -0.337 0.000 0.771 430 S HN 0.485 nan 8.310 nan 0.000 0.522 431 K N 0.833 120.711 120.400 -0.871 0.000 2.168 431 K HA 0.306 4.626 4.320 0.000 0.000 0.258 431 K C -0.297 175.943 176.600 -0.599 0.000 1.010 431 K CA -0.740 55.108 56.287 -0.731 0.000 0.929 431 K CB 0.334 32.441 32.500 -0.654 0.000 0.998 431 K HN 0.238 nan 8.250 nan 0.000 0.479 432 L N 2.422 123.363 121.223 -0.470 0.000 2.667 432 L HA -0.136 4.204 4.340 0.000 0.000 0.278 432 L C -0.637 176.080 176.870 -0.255 0.000 1.217 432 L CA 1.245 55.872 54.840 -0.355 0.000 0.935 432 L CB -0.102 41.690 42.059 -0.445 0.000 1.193 432 L HN 0.445 nan 8.230 nan 0.000 0.493 433 Q N 5.700 125.335 119.800 -0.274 0.000 2.465 433 Q HA 0.528 4.868 4.340 0.000 0.000 0.237 433 Q C -1.251 174.835 176.000 0.143 0.000 1.051 433 Q CA -0.413 55.176 55.803 -0.356 0.000 0.874 433 Q CB 1.407 29.645 28.738 -0.832 0.000 1.207 433 Q HN 0.569 nan 8.270 nan 0.000 0.508 434 L N 1.596 123.092 121.223 0.455 0.000 2.438 434 L HA 0.874 5.214 4.340 0.000 0.000 0.270 434 L C -0.687 176.533 176.870 0.582 0.000 0.972 434 L CA -0.061 55.082 54.840 0.505 0.000 0.831 434 L CB 1.971 44.181 42.059 0.252 0.000 1.273 434 L HN 0.514 nan 8.230 nan 0.000 0.405 435 G N 4.367 113.355 108.800 0.315 0.000 2.682 435 G HA2 0.539 4.499 3.960 0.000 0.000 0.303 435 G HA3 0.539 4.499 3.960 0.000 0.000 0.303 435 G C -1.785 173.028 174.900 -0.146 0.000 1.341 435 G CA -0.676 44.434 45.100 0.016 0.000 0.784 435 G HN 0.372 nan 8.290 nan 0.000 0.497 436 I N 1.105 121.513 120.570 -0.270 0.000 2.354 436 I HA 0.470 4.640 4.170 0.000 0.000 0.292 436 I C -0.354 175.552 176.117 -0.352 0.000 0.989 436 I CA -0.570 60.518 61.300 -0.354 0.000 1.188 436 I CB 1.220 39.032 38.000 -0.314 0.000 1.342 436 I HN 0.426 nan 8.210 nan 0.000 0.457 437 I N 5.629 126.002 120.570 -0.329 0.000 2.404 437 I HA 0.326 4.496 4.170 0.000 0.000 0.293 437 I C -0.593 175.373 176.117 -0.251 0.000 0.992 437 I CA -0.339 60.788 61.300 -0.288 0.000 1.149 437 I CB 1.751 39.603 38.000 -0.246 0.000 1.315 437 I HN 0.495 nan 8.210 nan 0.000 0.446 438 D N 8.437 128.710 120.400 -0.211 0.000 2.427 438 D HA 0.256 4.896 4.640 0.000 0.000 0.226 438 D C 0.306 176.505 176.300 -0.169 0.000 1.076 438 D CA -0.347 53.544 54.000 -0.182 0.000 0.849 438 D CB 1.108 41.818 40.800 -0.151 0.000 1.052 438 D HN 0.614 nan 8.370 nan 0.000 0.515 439 I N 0.982 121.435 120.570 -0.194 0.000 3.816 439 I HA 0.176 4.346 4.170 0.000 0.000 0.334 439 I C 1.091 177.011 176.117 -0.329 0.000 1.551 439 I CA -0.522 60.664 61.300 -0.188 0.000 1.153 439 I CB 0.440 38.385 38.000 -0.091 0.000 1.197 439 I HN -0.010 nan 8.210 nan 0.000 0.439 440 T N 0.954 115.362 114.554 -0.243 0.000 2.684 440 T HA -0.170 4.180 4.350 0.000 0.000 0.267 440 T C 0.653 175.121 174.700 -0.387 0.000 1.036 440 T CA 1.833 63.782 62.100 -0.253 0.000 1.148 440 T CB -0.257 68.515 68.868 -0.159 0.000 0.863 440 T HN 0.554 nan 8.240 nan 0.000 0.436 441 D N -0.559 119.642 120.400 -0.333 0.000 2.453 441 D HA 0.203 4.843 4.640 0.000 0.000 0.238 441 D C 0.323 176.418 176.300 -0.341 0.000 1.088 441 D CA -0.610 53.192 54.000 -0.331 0.000 0.854 441 D CB 0.289 40.977 40.800 -0.188 0.000 1.076 441 D HN 0.317 nan 8.370 nan 0.000 0.533 442 Y N 1.736 121.738 120.300 -0.498 0.000 2.315 442 Y HA -0.220 4.330 4.550 0.000 0.000 0.288 442 Y C 2.463 178.045 175.900 -0.529 0.000 1.154 442 Y CA 1.009 58.627 58.100 -0.803 0.000 1.229 442 Y CB 0.234 37.557 38.460 -1.894 0.000 0.980 442 Y HN 0.444 nan 8.280 nan 0.000 0.540 443 S N -1.205 114.369 115.700 -0.209 0.000 2.593 443 S HA -0.053 4.417 4.470 0.000 0.000 0.217 443 S C 0.267 174.891 174.600 0.039 0.000 0.966 443 S CA 0.595 58.822 58.200 0.045 0.000 0.914 443 S CB 0.122 63.376 63.200 0.089 0.000 0.776 443 S HN 0.326 nan 8.310 nan 0.000 0.523 444 D N 0.770 121.155 120.400 -0.026 0.000 2.735 444 D HA 0.337 4.977 4.640 0.000 0.000 0.291 444 D C -0.757 175.517 176.300 -0.043 0.000 1.205 444 D CA -0.422 53.566 54.000 -0.020 0.000 0.777 444 D CB -0.037 40.744 40.800 -0.032 0.000 1.234 444 D HN 0.340 nan 8.370 nan 0.000 0.520 445 I N 1.931 122.492 120.570 -0.014 0.000 2.556 445 I HA 0.217 4.387 4.170 0.000 0.000 0.284 445 I C 0.847 176.933 176.117 -0.052 0.000 1.114 445 I CA -0.081 61.201 61.300 -0.030 0.000 1.418 445 I CB 0.495 38.511 38.000 0.025 0.000 1.394 445 I HN -0.022 nan 8.210 nan 0.000 0.552 446 R N 7.074 127.518 120.500 -0.094 0.000 2.711 446 R HA 0.736 5.076 4.340 0.000 0.000 0.284 446 R C -0.956 175.232 176.300 -0.187 0.000 0.968 446 R CA -0.941 55.089 56.100 -0.117 0.000 0.924 446 R CB 2.480 32.714 30.300 -0.109 0.000 1.162 446 R HN 0.545 nan 8.270 nan 0.000 0.465 447 I N 1.488 121.914 120.570 -0.241 0.000 2.569 447 I HA 0.285 4.455 4.170 0.000 0.000 0.290 447 I C -0.405 175.449 176.117 -0.438 0.000 1.088 447 I CA -0.665 60.373 61.300 -0.437 0.000 1.047 447 I CB 2.579 40.169 38.000 -0.683 0.000 1.237 447 I HN 0.280 nan 8.210 nan 0.000 0.421 448 K N 6.431 126.588 120.400 -0.405 0.000 2.389 448 K HA 0.351 4.671 4.320 0.000 0.000 0.261 448 K C -1.456 175.016 176.600 -0.214 0.000 1.014 448 K CA -0.478 55.674 56.287 -0.226 0.000 0.920 448 K CB 0.840 33.265 32.500 -0.125 0.000 1.149 448 K HN 0.425 nan 8.250 nan 0.000 0.444 449 W N 2.371 123.709 121.300 0.062 0.000 2.218 449 W HA 0.134 4.794 4.660 0.000 0.000 0.326 449 W C 0.310 176.917 176.519 0.147 0.000 1.276 449 W CA -0.412 57.002 57.345 0.114 0.000 1.210 449 W CB 1.236 30.789 29.460 0.154 0.000 1.143 449 W HN 0.343 nan 8.180 nan 0.000 0.563 450 T N 3.120 117.944 114.554 0.449 0.000 2.743 450 T HA 0.011 4.361 4.350 0.000 0.000 0.293 450 T C -0.754 174.165 174.700 0.364 0.000 0.945 450 T CA -0.504 61.797 62.100 0.336 0.000 1.030 450 T CB 0.074 69.109 68.868 0.279 0.000 0.912 450 T HN 0.327 nan 8.240 nan 0.000 0.483 451 W N 5.712 127.078 121.300 0.110 0.000 2.417 451 W HA 0.056 4.716 4.660 0.000 0.000 0.332 451 W C -0.073 176.394 176.519 -0.087 0.000 1.413 451 W CA 0.237 57.620 57.345 0.063 0.000 1.299 451 W CB -0.024 29.454 29.460 0.031 0.000 1.304 451 W HN 0.601 nan 8.180 nan 0.000 0.565 452 H N 5.287 123.957 119.070 -0.667 0.000 2.609 452 H HA 0.100 4.656 4.556 0.000 0.000 0.344 452 H C 0.040 174.733 175.328 -1.058 0.000 1.040 452 H CA -0.434 55.190 56.048 -0.706 0.000 1.216 452 H CB 1.916 31.462 29.762 -0.361 0.000 1.529 452 H HN 0.495 nan 8.280 nan 0.000 0.519 453 N N 1.790 119.919 118.700 -0.951 0.000 2.294 453 N HA -0.058 4.682 4.740 0.000 0.000 0.186 453 N C 1.375 176.696 175.510 -0.315 0.000 1.107 453 N CA 0.473 53.093 53.050 -0.716 0.000 0.884 453 N CB 0.768 38.825 38.487 -0.716 0.000 1.030 453 N HN 0.388 nan 8.380 nan 0.000 0.482 454 V N -2.196 117.594 119.914 -0.206 0.000 3.455 454 V HA 0.417 4.537 4.120 0.000 0.000 0.250 454 V C 0.628 176.680 176.094 -0.070 0.000 1.230 454 V CA -0.035 62.228 62.300 -0.062 0.000 1.105 454 V CB -0.199 31.639 31.823 0.024 0.000 0.850 454 V HN -0.080 nan 8.190 nan 0.000 0.461 455 L N 1.685 122.805 121.223 -0.171 0.000 2.349 455 L HA 0.605 4.945 4.340 0.000 0.000 0.275 455 L C 0.394 176.863 176.870 -0.668 0.000 1.115 455 L CA 0.681 55.343 54.840 -0.297 0.000 0.820 455 L CB 1.262 43.169 42.059 -0.255 0.000 1.135 455 L HN 0.421 nan 8.230 nan 0.000 0.445 456 S N 2.054 117.010 115.700 -1.240 0.000 3.939 456 S HA 0.724 5.194 4.470 0.000 0.000 0.302 456 S C -1.570 172.286 174.600 -1.240 0.000 1.108 456 S CA -0.619 56.731 58.200 -1.416 0.000 1.225 456 S CB 1.428 63.467 63.200 -1.935 0.000 1.467 456 S HN 0.725 nan 8.310 nan 0.000 0.735 457 R N 0.843 120.799 120.500 -0.907 0.000 2.690 457 R HA 0.459 4.799 4.340 0.000 0.000 0.269 457 R C -3.556 172.840 176.300 0.160 0.000 1.037 457 R CA -1.630 54.381 56.100 -0.148 0.000 0.877 457 R CB 0.359 30.551 30.300 -0.179 0.000 1.255 457 R HN 0.476 nan 8.270 nan 0.000 0.467 458 P HA 0.232 nan 4.420 nan 0.000 0.276 458 P C -0.375 176.943 177.300 0.030 0.000 1.230 458 P CA 0.209 63.403 63.100 0.157 0.000 0.776 458 P CB 1.482 33.239 31.700 0.096 0.000 0.888 459 G N 3.137 111.943 108.800 0.011 0.000 3.407 459 G HA2 0.431 4.391 3.960 0.000 0.000 0.187 459 G HA3 0.431 4.391 3.960 0.000 0.000 0.187 459 G C -0.261 174.604 174.900 -0.058 0.000 1.262 459 G CA -0.281 44.785 45.100 -0.057 0.000 0.808 459 G HN 0.673 nan 8.290 nan 0.000 0.687 460 N N -1.631 117.018 118.700 -0.085 0.000 3.343 460 N HA 0.223 4.963 4.740 0.000 0.000 0.330 460 N C 0.550 176.008 175.510 -0.088 0.000 1.560 460 N CA -0.733 52.267 53.050 -0.082 0.000 0.752 460 N CB 0.049 38.474 38.487 -0.103 0.000 1.863 460 N HN 0.171 nan 8.380 nan 0.000 0.636 461 N N 0.086 118.735 118.700 -0.085 0.000 2.104 461 N HA -0.145 4.595 4.740 0.000 0.000 0.190 461 N C 0.773 176.217 175.510 -0.109 0.000 1.024 461 N CA 1.570 54.572 53.050 -0.079 0.000 0.853 461 N CB -0.114 38.332 38.487 -0.068 0.000 1.008 461 N HN 0.669 nan 8.380 nan 0.000 0.424 462 E N -0.312 119.794 120.200 -0.158 0.000 2.299 462 E HA 0.028 4.378 4.350 0.000 0.000 0.193 462 E C 0.423 176.724 176.600 -0.498 0.000 0.998 462 E CA 0.274 56.535 56.400 -0.232 0.000 0.851 462 E CB -0.077 29.508 29.700 -0.192 0.000 0.795 462 E HN 0.205 nan 8.360 nan 0.000 0.492 463 c N 3.569 121.924 118.600 -0.409 0.000 3.495 463 c HA 0.377 4.947 4.570 0.000 0.000 0.201 463 c C -2.240 171.749 174.090 -0.168 0.000 1.408 463 c CA -1.386 54.650 56.329 -0.488 0.000 1.367 463 c CB 0.327 42.628 42.510 -0.348 0.000 1.845 463 c HN 0.263 nan 8.230 nan 0.000 0.500 464 P HA 0.036 nan 4.420 nan 0.000 0.297 464 P C 0.151 177.515 177.300 0.107 0.000 1.303 464 P CA -0.326 62.794 63.100 0.032 0.000 0.753 464 P CB 0.625 32.358 31.700 0.054 0.000 1.281 465 W N 0.405 121.668 121.300 -0.062 0.000 2.443 465 W HA 0.145 4.805 4.660 -0.000 0.000 0.335 465 W C 0.779 177.263 176.519 -0.058 0.000 1.382 465 W CA 2.345 59.645 57.345 -0.074 0.000 1.305 465 W CB -0.975 28.440 29.460 -0.076 0.000 1.283 465 W HN 0.874 nan 8.180 nan 0.000 0.567 466 G N 3.276 111.925 108.800 -0.252 0.000 2.195 466 G HA2 -0.359 3.601 3.960 0.000 0.000 0.246 466 G HA3 -0.359 3.601 3.960 0.000 0.000 0.246 466 G C 0.237 175.084 174.900 -0.088 0.000 0.984 466 G CA 0.385 45.385 45.100 -0.167 0.000 0.633 466 G HN 0.947 nan 8.290 nan 0.000 0.525 467 H N 1.296 120.298 119.070 -0.114 0.000 2.972 467 H HA 0.451 5.007 4.556 0.000 0.000 0.343 467 H C 1.453 176.738 175.328 -0.071 0.000 1.054 467 H CA 1.619 57.633 56.048 -0.056 0.000 1.412 467 H CB 0.834 30.577 29.762 -0.032 0.000 1.385 467 H HN 0.412 nan 8.280 nan 0.000 0.600 468 S N 1.951 117.375 115.700 -0.461 0.000 3.053 468 S HA 0.225 4.695 4.470 0.000 0.000 0.255 468 S C -0.533 174.082 174.600 0.025 0.000 0.976 468 S CA -0.560 57.565 58.200 -0.125 0.000 1.159 468 S CB -0.743 62.409 63.200 -0.080 0.000 1.110 468 S HN 0.417 nan 8.310 nan 0.000 0.633 469 c N 3.019 121.434 118.600 -0.309 0.000 2.456 469 c HA 0.659 5.229 4.570 0.000 0.000 0.325 469 c C -2.574 171.425 174.090 -0.151 0.000 1.217 469 c CA -1.664 54.560 56.329 -0.176 0.000 1.687 469 c CB 1.116 43.502 42.510 -0.207 0.000 2.270 469 c HN 0.267 nan 8.230 nan 0.000 0.499 470 P HA 0.031 nan 4.420 nan 0.000 0.261 470 P C -0.519 176.501 177.300 -0.466 0.000 1.158 470 P CA 1.225 63.618 63.100 -1.178 0.000 0.758 470 P CB 0.326 31.536 31.700 -0.817 0.000 0.763 471 D N 1.609 121.785 120.400 -0.373 0.000 2.728 471 D HA 0.127 4.767 4.640 0.000 0.000 0.249 471 D C 0.789 177.112 176.300 0.037 0.000 1.225 471 D CA -0.494 53.468 54.000 -0.063 0.000 0.748 471 D CB 0.921 41.736 40.800 0.025 0.000 1.326 471 D HN 0.319 nan 8.370 nan 0.000 0.426 472 G N 0.452 109.247 108.800 -0.008 0.000 2.650 472 G HA2 0.013 3.973 3.960 0.000 0.000 0.214 472 G HA3 0.013 3.973 3.960 0.000 0.000 0.214 472 G C 1.189 176.034 174.900 -0.093 0.000 1.136 472 G CA 0.782 45.879 45.100 -0.006 0.000 0.789 472 G HN 0.782 nan 8.290 nan 0.000 0.536 473 c N 0.043 118.571 118.600 -0.120 0.000 2.430 473 c HA 0.269 4.839 4.570 0.000 0.000 0.393 473 c C 0.518 174.394 174.090 -0.356 0.000 1.414 473 c CA -1.279 54.927 56.329 -0.205 0.000 1.606 473 c CB -0.936 41.457 42.510 -0.195 0.000 2.562 473 c HN 0.294 nan 8.230 nan 0.000 0.593 474 I N 4.492 124.857 120.570 -0.341 0.000 2.495 474 I HA 0.446 4.616 4.170 0.000 0.000 0.277 474 I C 0.501 176.474 176.117 -0.240 0.000 1.045 474 I CA 0.395 61.441 61.300 -0.423 0.000 1.135 474 I CB 1.151 39.000 38.000 -0.251 0.000 1.241 474 I HN 1.066 nan 8.210 nan 0.000 0.469 475 T N 3.162 117.560 114.554 -0.260 0.000 2.597 475 T HA 0.806 5.156 4.350 0.000 0.000 0.247 475 T C -0.007 174.593 174.700 -0.167 0.000 0.894 475 T CA 0.400 62.401 62.100 -0.165 0.000 1.250 475 T CB 0.963 69.736 68.868 -0.159 0.000 1.600 475 T HN 0.939 nan 8.240 nan 0.000 0.456 476 G N -0.227 108.488 108.800 -0.141 0.000 2.782 476 G HA2 0.198 4.158 3.960 0.000 0.000 0.228 476 G HA3 0.198 4.158 3.960 0.000 0.000 0.228 476 G C -0.576 174.254 174.900 -0.117 0.000 1.372 476 G CA -0.017 44.996 45.100 -0.144 0.000 0.862 476 G HN 1.684 nan 8.290 nan 0.000 0.547 477 V N -0.779 119.059 119.914 -0.127 0.000 3.147 477 V HA 0.645 4.765 4.120 0.000 0.000 0.299 477 V C -0.871 175.152 176.094 -0.119 0.000 1.302 477 V CA -0.540 61.672 62.300 -0.145 0.000 1.015 477 V CB 1.928 33.687 31.823 -0.106 0.000 1.086 477 V HN 1.769 nan 8.190 nan 0.000 0.437 478 Y N 4.265 124.361 120.300 -0.340 0.000 2.480 478 Y HA 0.566 5.116 4.550 0.000 0.000 0.341 478 Y C 0.542 176.416 175.900 -0.044 0.000 1.031 478 Y CA 0.958 58.975 58.100 -0.138 0.000 1.295 478 Y CB 0.930 39.266 38.460 -0.207 0.000 1.162 478 Y HN 0.785 nan 8.280 nan 0.000 0.523 479 T N 2.876 117.332 114.554 -0.163 0.000 3.135 479 T HA 0.216 4.566 4.350 0.000 0.000 0.357 479 T C -0.963 173.404 174.700 -0.555 0.000 1.112 479 T CA -1.062 60.939 62.100 -0.164 0.000 1.290 479 T CB -0.158 68.660 68.868 -0.083 0.000 1.018 479 T HN 0.655 nan 8.240 nan 0.000 0.527 480 D N 2.333 122.203 120.400 -0.883 0.000 2.371 480 D HA 0.535 5.175 4.640 0.000 0.000 0.242 480 D C -0.015 175.849 176.300 -0.727 0.000 1.218 480 D CA -0.683 52.432 54.000 -1.474 0.000 0.945 480 D CB 0.677 40.832 40.800 -1.075 0.000 1.137 480 D HN 0.768 nan 8.370 nan 0.000 0.464 481 A N 0.305 122.727 122.820 -0.663 0.000 2.393 481 A HA 0.476 4.796 4.320 0.000 0.000 0.306 481 A C -1.745 175.733 177.584 -0.177 0.000 1.050 481 A CA -0.886 50.963 52.037 -0.312 0.000 0.724 481 A CB 0.813 19.629 19.000 -0.308 0.000 1.248 481 A HN 0.586 nan 8.150 nan 0.000 0.424 482 Y N 4.546 124.727 120.300 -0.198 0.000 2.326 482 Y HA 0.493 5.043 4.550 0.000 0.000 0.337 482 Y C -2.108 173.672 175.900 -0.201 0.000 1.023 482 Y CA -1.953 56.039 58.100 -0.180 0.000 1.143 482 Y CB 1.626 40.003 38.460 -0.138 0.000 1.183 482 Y HN 0.486 nan 8.280 nan 0.000 0.485 483 P HA 0.070 nan 4.420 nan 0.000 0.276 483 P C -0.240 176.980 177.300 -0.134 0.000 1.235 483 P CA 0.234 63.125 63.100 -0.349 0.000 0.772 483 P CB 1.678 32.914 31.700 -0.772 0.000 0.871 484 L N 1.545 122.724 121.223 -0.073 0.000 2.470 484 L HA 0.122 4.462 4.340 0.000 0.000 0.219 484 L C 1.182 178.038 176.870 -0.023 0.000 1.071 484 L CA 0.384 55.248 54.840 0.039 0.000 0.850 484 L CB -0.338 41.756 42.059 0.058 0.000 1.040 484 L HN 0.450 nan 8.230 nan 0.000 0.475 485 N N -1.005 117.520 118.700 -0.291 0.000 2.432 485 N HA 0.300 5.040 4.740 0.000 0.000 0.292 485 N C -2.391 173.115 175.510 -0.007 0.000 1.193 485 N CA -2.248 50.635 53.050 -0.279 0.000 0.878 485 N CB 0.570 38.599 38.487 -0.764 0.000 1.252 485 N HN -0.348 nan 8.380 nan 0.000 0.520 486 P HA -0.190 nan 4.420 nan 0.000 0.218 486 P C 1.042 178.470 177.300 0.214 0.000 1.154 486 P CA 2.640 65.850 63.100 0.183 0.000 0.872 486 P CB -0.062 31.727 31.700 0.149 0.000 0.790 487 T N -5.870 108.762 114.554 0.130 0.000 3.067 487 T HA 0.235 4.585 4.350 0.000 0.000 0.261 487 T C 1.557 176.383 174.700 0.210 0.000 1.110 487 T CA 0.630 62.815 62.100 0.142 0.000 1.113 487 T CB -0.907 68.010 68.868 0.082 0.000 0.917 487 T HN 0.262 nan 8.240 nan 0.000 0.499 488 G N 1.381 110.268 108.800 0.146 0.000 2.136 488 G HA2 -0.321 3.639 3.960 0.000 0.000 0.242 488 G HA3 -0.321 3.639 3.960 0.000 0.000 0.242 488 G C 0.983 175.989 174.900 0.175 0.000 0.989 488 G CA 0.848 46.019 45.100 0.119 0.000 0.682 488 G HN 1.132 nan 8.290 nan 0.000 0.522 489 S N -1.063 114.657 115.700 0.035 0.000 2.527 489 S HA 0.424 4.894 4.470 0.000 0.000 0.222 489 S C 0.913 175.469 174.600 -0.073 0.000 0.985 489 S CA 0.468 58.594 58.200 -0.124 0.000 0.921 489 S CB 0.228 63.351 63.200 -0.129 0.000 0.772 489 S HN 0.583 nan 8.310 nan 0.000 0.529 490 I N 1.308 121.822 120.570 -0.093 0.000 2.406 490 I HA 0.609 4.779 4.170 0.000 0.000 0.290 490 I C -0.802 175.269 176.117 -0.077 0.000 0.999 490 I CA -0.822 60.394 61.300 -0.141 0.000 1.124 490 I CB 2.001 39.728 38.000 -0.456 0.000 1.289 490 I HN 0.015 nan 8.210 nan 0.000 0.441 491 V N 4.325 124.246 119.914 0.011 0.000 3.159 491 V HA 0.495 4.615 4.120 0.000 0.000 0.308 491 V C -0.886 175.195 176.094 -0.023 0.000 1.190 491 V CA -0.397 61.901 62.300 -0.003 0.000 1.037 491 V CB 2.824 34.627 31.823 -0.033 0.000 1.060 491 V HN 0.726 nan 8.190 nan 0.000 0.437 492 S N 1.854 117.507 115.700 -0.079 0.000 2.482 492 S HA 0.868 5.338 4.470 0.000 0.000 0.303 492 S C -0.875 173.598 174.600 -0.213 0.000 1.091 492 S CA 0.034 58.047 58.200 -0.312 0.000 1.057 492 S CB 1.414 64.437 63.200 -0.295 0.000 1.031 492 S HN 1.166 nan 8.310 nan 0.000 0.485 493 S N 2.722 118.259 115.700 -0.272 0.000 2.578 493 S HA 0.554 5.024 4.470 0.000 0.000 0.272 493 S C -1.939 172.537 174.600 -0.206 0.000 1.145 493 S CA -0.524 57.569 58.200 -0.178 0.000 0.835 493 S CB 1.198 64.279 63.200 -0.199 0.000 1.104 493 S HN 0.632 nan 8.310 nan 0.000 0.458 494 V N 4.708 124.535 119.914 -0.145 0.000 2.313 494 V HA 0.471 4.591 4.120 0.000 0.000 0.278 494 V C 0.220 176.256 176.094 -0.097 0.000 1.017 494 V CA -0.571 61.624 62.300 -0.175 0.000 0.823 494 V CB 0.296 32.025 31.823 -0.157 0.000 1.010 494 V HN 0.710 nan 8.190 nan 0.000 0.443 495 I N 2.632 123.161 120.570 -0.070 0.000 2.664 495 I HA 0.580 4.750 4.170 0.000 0.000 0.308 495 I C -0.405 175.732 176.117 0.034 0.000 0.984 495 I CA -0.752 60.565 61.300 0.028 0.000 1.213 495 I CB 1.361 39.464 38.000 0.170 0.000 1.379 495 I HN 0.295 nan 8.210 nan 0.000 0.501 496 L N 3.376 124.659 121.223 0.101 0.000 2.287 496 L HA 0.253 4.593 4.340 0.000 0.000 0.280 496 L C -0.504 176.392 176.870 0.044 0.000 1.055 496 L CA -0.259 54.608 54.840 0.045 0.000 0.863 496 L CB 0.438 42.527 42.059 0.050 0.000 1.245 496 L HN 0.650 nan 8.230 nan 0.000 0.432 497 D N 2.684 123.003 120.400 -0.136 0.000 2.455 497 D HA 0.194 4.834 4.640 0.000 0.000 0.234 497 D C -0.280 175.764 176.300 -0.427 0.000 1.224 497 D CA 0.573 54.301 54.000 -0.453 0.000 0.999 497 D CB 0.463 41.048 40.800 -0.358 0.000 1.072 497 D HN 0.398 nan 8.370 nan 0.000 0.514 498 S N 2.241 117.682 115.700 -0.431 0.000 2.543 498 S HA 0.131 4.601 4.470 0.000 0.000 0.274 498 S C 0.594 175.105 174.600 -0.148 0.000 1.149 498 S CA -0.662 57.387 58.200 -0.251 0.000 0.866 498 S CB 1.356 64.487 63.200 -0.115 0.000 1.111 498 S HN 0.173 nan 8.310 nan 0.000 0.457 499 Q N 2.209 121.942 119.800 -0.111 0.000 2.016 499 Q HA 0.001 4.341 4.340 0.000 0.000 0.200 499 Q C 0.678 176.713 176.000 0.059 0.000 0.978 499 Q CA 1.679 57.489 55.803 0.012 0.000 0.833 499 Q CB -0.179 28.549 28.738 -0.017 0.000 0.895 499 Q HN 0.827 nan 8.270 nan 0.000 0.427 500 K N -1.527 118.879 120.400 0.010 0.000 2.625 500 K HA 0.346 4.666 4.320 0.000 0.000 0.190 500 K C -0.243 176.353 176.600 -0.007 0.000 1.174 500 K CA -0.092 56.197 56.287 0.004 0.000 1.103 500 K CB 0.992 33.483 32.500 -0.014 0.000 0.900 500 K HN -0.184 nan 8.250 nan 0.000 0.540 501 S N 1.216 116.910 115.700 -0.009 0.000 2.513 501 S HA 0.396 4.866 4.470 0.000 0.000 0.299 501 S C -0.427 174.171 174.600 -0.004 0.000 1.087 501 S CA -0.985 57.209 58.200 -0.011 0.000 1.012 501 S CB 1.660 64.848 63.200 -0.020 0.000 1.044 501 S HN 0.188 nan 8.310 nan 0.000 0.485 502 R N 2.038 122.539 120.500 0.002 0.000 3.266 502 R HA 0.364 4.704 4.340 0.000 0.000 0.224 502 R C -0.229 176.072 176.300 0.002 0.000 1.525 502 R CA -0.208 55.897 56.100 0.008 0.000 1.364 502 R CB -0.485 29.824 30.300 0.016 0.000 1.276 502 R HN 0.488 nan 8.270 nan 0.000 0.660 503 V N -2.404 117.502 119.914 -0.013 0.000 3.206 503 V HA 0.414 4.534 4.120 0.000 0.000 0.305 503 V C 0.090 176.156 176.094 -0.047 0.000 1.257 503 V CA -1.271 61.014 62.300 -0.025 0.000 1.057 503 V CB 2.075 33.880 31.823 -0.030 0.000 1.075 503 V HN 0.831 nan 8.190 nan 0.000 0.443 504 N N 1.075 119.743 118.700 -0.054 0.000 2.699 504 N HA -0.082 4.658 4.740 0.000 0.000 0.257 504 N C -2.390 173.064 175.510 -0.093 0.000 1.077 504 N CA 0.377 53.380 53.050 -0.079 0.000 0.702 504 N CB -0.143 38.284 38.487 -0.101 0.000 0.886 504 N HN 0.799 nan 8.380 nan 0.000 0.549 505 P HA 0.094 nan 4.420 nan 0.000 0.268 505 P C -0.515 176.685 177.300 -0.167 0.000 1.204 505 P CA 0.096 63.124 63.100 -0.120 0.000 0.768 505 P CB 1.261 32.879 31.700 -0.137 0.000 0.842 506 V N 5.436 125.253 119.914 -0.161 0.000 2.525 506 V HA 0.295 4.415 4.120 0.000 0.000 0.299 506 V C 0.511 176.476 176.094 -0.214 0.000 1.034 506 V CA -0.710 61.486 62.300 -0.174 0.000 0.863 506 V CB 1.819 33.566 31.823 -0.127 0.000 0.999 506 V HN 0.400 nan 8.190 nan 0.000 0.423 507 I N 3.912 124.317 120.570 -0.275 0.000 2.452 507 I HA 0.347 4.517 4.170 0.000 0.000 0.287 507 I C 0.457 176.432 176.117 -0.237 0.000 1.079 507 I CA 0.645 61.724 61.300 -0.369 0.000 1.387 507 I CB 1.211 38.941 38.000 -0.450 0.000 1.404 507 I HN 0.621 nan 8.210 nan 0.000 0.522 508 T N 5.724 120.110 114.554 -0.279 0.000 2.893 508 T HA 0.504 4.854 4.350 0.000 0.000 0.293 508 T C -1.213 173.296 174.700 -0.319 0.000 1.027 508 T CA -0.400 61.595 62.100 -0.174 0.000 0.988 508 T CB 0.729 69.548 68.868 -0.082 0.000 1.043 508 T HN 0.251 nan 8.240 nan 0.000 0.461 509 Y N 2.310 122.618 120.300 0.012 0.000 2.334 509 Y HA 0.627 5.177 4.550 -0.000 0.000 0.336 509 Y C 0.571 176.496 175.900 0.042 0.000 0.960 509 Y CA -0.357 57.767 58.100 0.039 0.000 1.164 509 Y CB 1.892 40.391 38.460 0.064 0.000 1.155 509 Y HN 0.594 nan 8.280 nan 0.000 0.478 510 S N 1.778 117.553 115.700 0.125 0.000 2.588 510 S HA 0.713 5.183 4.470 0.000 0.000 0.275 510 S C -0.367 174.289 174.600 0.094 0.000 1.130 510 S CA -0.506 57.754 58.200 0.100 0.000 0.855 510 S CB 1.162 64.396 63.200 0.057 0.000 1.116 510 S HN 0.688 nan 8.310 nan 0.000 0.472 511 T N 0.159 114.762 114.554 0.080 0.000 2.893 511 T HA 0.723 5.073 4.350 0.000 0.000 0.279 511 T C 1.496 176.204 174.700 0.014 0.000 0.991 511 T CA -0.115 62.012 62.100 0.046 0.000 0.950 511 T CB 0.564 69.464 68.868 0.055 0.000 1.223 511 T HN 0.987 nan 8.240 nan 0.000 0.585 512 A N 0.234 122.999 122.820 -0.093 0.000 2.067 512 A HA 0.091 4.411 4.320 0.000 0.000 0.219 512 A C 2.162 179.643 177.584 -0.173 0.000 1.158 512 A CA 1.807 53.692 52.037 -0.254 0.000 0.661 512 A CB -1.243 17.609 19.000 -0.248 0.000 0.801 512 A HN 1.127 nan 8.150 nan 0.000 0.452 513 T N -4.056 110.484 114.554 -0.024 0.000 3.043 513 T HA 0.376 4.726 4.350 0.000 0.000 0.272 513 T C -0.051 174.672 174.700 0.039 0.000 0.990 513 T CA 0.248 62.359 62.100 0.019 0.000 0.897 513 T CB 0.091 69.028 68.868 0.115 0.000 1.111 513 T HN 0.429 nan 8.240 nan 0.000 0.529 514 E N 0.843 121.069 120.200 0.043 0.000 2.321 514 E HA 0.333 4.683 4.350 0.000 0.000 0.281 514 E C -1.236 175.402 176.600 0.063 0.000 0.910 514 E CA -0.753 55.680 56.400 0.055 0.000 0.770 514 E CB 1.507 31.245 29.700 0.063 0.000 1.225 514 E HN 0.128 nan 8.360 nan 0.000 0.417 515 R N 3.575 124.112 120.500 0.062 0.000 2.248 515 R HA 0.158 4.498 4.340 0.000 0.000 0.337 515 R C 0.696 177.038 176.300 0.070 0.000 1.085 515 R CA -0.101 56.038 56.100 0.066 0.000 0.934 515 R CB 0.978 31.311 30.300 0.056 0.000 1.034 515 R HN 0.375 nan 8.270 nan 0.000 0.465 516 V N 2.044 122.014 119.914 0.094 0.000 2.331 516 V HA -0.069 4.051 4.120 0.000 0.000 0.242 516 V C 0.796 176.944 176.094 0.090 0.000 1.034 516 V CA 1.191 63.547 62.300 0.095 0.000 1.027 516 V CB -0.272 31.622 31.823 0.118 0.000 0.667 516 V HN 0.665 nan 8.190 nan 0.000 0.457 517 N N 0.630 119.405 118.700 0.126 0.000 2.500 517 N HA 0.299 5.039 4.740 0.000 0.000 0.291 517 N C -1.194 174.411 175.510 0.159 0.000 1.092 517 N CA -0.313 52.804 53.050 0.113 0.000 0.890 517 N CB 1.821 40.359 38.487 0.085 0.000 1.466 517 N HN 0.711 nan 8.380 nan 0.000 0.507 518 E N 1.452 121.705 120.200 0.089 0.000 2.456 518 E HA 0.661 5.011 4.350 0.000 0.000 0.276 518 E C -1.513 175.097 176.600 0.017 0.000 0.981 518 E CA -1.045 55.390 56.400 0.058 0.000 0.814 518 E CB 2.254 31.960 29.700 0.010 0.000 1.382 518 E HN 0.203 nan 8.360 nan 0.000 0.459 519 L N 0.667 121.874 121.223 -0.027 0.000 2.505 519 L HA 0.666 5.006 4.340 0.000 0.000 0.266 519 L C -1.507 175.305 176.870 -0.097 0.000 0.954 519 L CA -0.346 54.466 54.840 -0.046 0.000 0.852 519 L CB 1.921 43.964 42.059 -0.028 0.000 1.282 519 L HN 0.842 nan 8.230 nan 0.000 0.403 520 A N 5.091 127.860 122.820 -0.086 0.000 2.409 520 A HA 0.426 4.746 4.320 0.000 0.000 0.262 520 A C 1.088 178.602 177.584 -0.118 0.000 1.113 520 A CA -0.180 51.792 52.037 -0.108 0.000 0.790 520 A CB 0.066 19.016 19.000 -0.084 0.000 1.046 520 A HN 0.896 nan 8.150 nan 0.000 0.496 521 I N 1.096 121.560 120.570 -0.177 0.000 2.493 521 I HA -0.124 4.046 4.170 0.000 0.000 0.254 521 I C 1.308 177.382 176.117 -0.071 0.000 1.160 521 I CA 1.156 62.340 61.300 -0.193 0.000 1.445 521 I CB -0.032 37.730 38.000 -0.397 0.000 1.086 521 I HN 0.719 nan 8.210 nan 0.000 0.433 522 L N -0.942 120.244 121.223 -0.062 0.000 3.256 522 L HA 0.302 4.642 4.340 0.000 0.000 0.217 522 L C -1.461 175.387 176.870 -0.037 0.000 1.576 522 L CA 0.030 54.856 54.840 -0.024 0.000 1.647 522 L CB -0.246 41.813 42.059 0.001 0.000 1.809 522 L HN 0.317 nan 8.230 nan 0.000 0.584 523 N N -1.410 117.269 118.700 -0.035 0.000 3.449 523 N HA 0.209 4.949 4.740 0.000 0.000 0.312 523 N C -0.113 175.370 175.510 -0.044 0.000 1.557 523 N CA -0.106 52.918 53.050 -0.044 0.000 0.864 523 N CB 0.254 38.721 38.487 -0.034 0.000 1.799 523 N HN 0.369 nan 8.380 nan 0.000 0.554 524 R N -1.190 119.281 120.500 -0.048 0.000 2.293 524 R HA -0.044 4.296 4.340 0.000 0.000 0.219 524 R C 0.586 176.869 176.300 -0.028 0.000 1.091 524 R CA 1.844 57.916 56.100 -0.047 0.000 1.004 524 R CB -0.967 29.299 30.300 -0.056 0.000 0.865 524 R HN 0.735 nan 8.270 nan 0.000 0.469 525 T N -1.506 113.037 114.554 -0.018 0.000 3.055 525 T HA 0.022 4.372 4.350 0.000 0.000 0.265 525 T C 0.674 175.377 174.700 0.005 0.000 1.111 525 T CA -0.106 61.992 62.100 -0.004 0.000 1.118 525 T CB 0.043 68.912 68.868 0.002 0.000 0.909 525 T HN 0.163 nan 8.240 nan 0.000 0.501 526 L N 2.637 123.861 121.223 0.001 0.000 2.278 526 L HA 0.515 4.855 4.340 0.000 0.000 0.287 526 L C -0.307 176.565 176.870 0.004 0.000 1.072 526 L CA -0.239 54.608 54.840 0.011 0.000 0.819 526 L CB 0.848 42.913 42.059 0.010 0.000 1.176 526 L HN 0.033 nan 8.230 nan 0.000 0.435 527 S N 3.601 119.308 115.700 0.012 0.000 2.586 527 S HA 0.901 5.371 4.470 0.000 0.000 0.274 527 S C -0.187 174.421 174.600 0.014 0.000 1.281 527 S CA -0.108 58.099 58.200 0.011 0.000 1.035 527 S CB 1.296 64.507 63.200 0.018 0.000 0.962 527 S HN 0.934 nan 8.310 nan 0.000 0.512 528 A N 1.564 124.397 122.820 0.022 0.000 2.609 528 A HA 0.887 5.207 4.320 0.000 0.000 0.291 528 A C 0.114 177.737 177.584 0.065 0.000 1.096 528 A CA -0.277 51.784 52.037 0.041 0.000 0.684 528 A CB 1.005 20.025 19.000 0.033 0.000 1.282 528 A HN 0.865 nan 8.150 nan 0.000 0.412 529 G N -1.017 107.851 108.800 0.112 0.000 3.387 529 G HA2 0.505 4.465 3.960 0.000 0.000 0.194 529 G HA3 0.505 4.465 3.960 0.000 0.000 0.194 529 G C -0.555 174.460 174.900 0.191 0.000 1.417 529 G CA -0.486 44.705 45.100 0.152 0.000 0.777 529 G HN 0.621 nan 8.290 nan 0.000 0.721 530 Y N 1.290 121.660 120.300 0.115 0.000 2.788 530 Y HA 0.317 4.867 4.550 0.000 0.000 0.341 530 Y C 1.171 177.180 175.900 0.182 0.000 1.258 530 Y CA 1.154 59.357 58.100 0.172 0.000 1.503 530 Y CB 0.701 39.226 38.460 0.108 0.000 1.325 530 Y HN 0.438 nan 8.280 nan 0.000 0.614 531 T N -0.238 114.553 114.554 0.396 0.000 2.952 531 T HA 0.527 4.877 4.350 0.000 0.000 0.305 531 T C -0.814 174.091 174.700 0.341 0.000 1.064 531 T CA -0.863 61.410 62.100 0.287 0.000 1.008 531 T CB 1.849 70.802 68.868 0.143 0.000 1.078 531 T HN 0.612 nan 8.240 nan 0.000 0.459 532 T N 1.643 116.378 114.554 0.302 0.000 2.916 532 T HA 0.674 5.024 4.350 0.000 0.000 0.298 532 T C -1.127 173.706 174.700 0.222 0.000 1.031 532 T CA -0.309 61.967 62.100 0.294 0.000 0.993 532 T CB 1.765 70.835 68.868 0.337 0.000 1.045 532 T HN 0.843 nan 8.240 nan 0.000 0.454 533 T N 3.120 117.774 114.554 0.167 0.000 2.841 533 T HA 0.635 4.985 4.350 0.000 0.000 0.285 533 T C -1.023 173.741 174.700 0.106 0.000 0.991 533 T CA -0.564 61.609 62.100 0.121 0.000 0.966 533 T CB 1.506 70.456 68.868 0.137 0.000 0.962 533 T HN 0.514 nan 8.240 nan 0.000 0.438 534 S N 1.840 117.540 115.700 0.001 0.000 2.647 534 S HA 0.579 5.049 4.470 0.000 0.000 0.300 534 S C -0.422 173.967 174.600 -0.352 0.000 1.129 534 S CA -0.593 57.578 58.200 -0.048 0.000 1.029 534 S CB 0.183 63.449 63.200 0.110 0.000 1.007 534 S HN 0.866 nan 8.310 nan 0.000 0.484 535 c N 5.345 123.318 118.600 -1.045 0.000 2.397 535 c HA 0.826 5.396 4.570 0.000 0.000 0.343 535 c C 0.143 173.911 174.090 -0.536 0.000 1.188 535 c CA -0.841 54.991 56.329 -0.828 0.000 1.992 535 c CB -0.041 41.885 42.510 -0.972 0.000 2.358 535 c HN 0.884 nan 8.230 nan 0.000 0.518 536 I N -0.393 119.997 120.570 -0.301 0.000 3.174 536 I HA 0.842 5.012 4.170 0.000 0.000 0.313 536 I C -0.395 175.674 176.117 -0.080 0.000 1.155 536 I CA -0.369 60.852 61.300 -0.133 0.000 0.977 536 I CB 2.307 40.281 38.000 -0.044 0.000 1.248 536 I HN 0.646 nan 8.210 nan 0.000 0.453 537 T N -1.489 113.068 114.554 0.005 0.000 2.863 537 T HA 0.427 4.777 4.350 0.000 0.000 0.285 537 T C -0.966 173.830 174.700 0.159 0.000 1.009 537 T CA -0.482 61.682 62.100 0.106 0.000 0.989 537 T CB 1.301 70.248 68.868 0.130 0.000 1.004 537 T HN 0.841 nan 8.240 nan 0.000 0.455 538 H N 2.651 121.795 119.070 0.124 0.000 2.792 538 H HA 0.318 4.874 4.556 0.000 0.000 0.298 538 H C -0.305 175.097 175.328 0.123 0.000 1.042 538 H CA -0.889 55.175 56.048 0.027 0.000 1.300 538 H CB 0.165 29.983 29.762 0.094 0.000 1.431 538 H HN 0.864 nan 8.280 nan 0.000 0.496 539 Y N 1.433 121.779 120.300 0.078 0.000 2.850 539 Y HA -0.546 4.004 4.550 -0.000 0.000 0.469 539 Y C 1.993 177.936 175.900 0.070 0.000 1.165 539 Y CA 1.727 59.834 58.100 0.012 0.000 2.638 539 Y CB -0.980 37.409 38.460 -0.119 0.000 1.196 539 Y HN 0.709 nan 8.280 nan 0.000 0.625 540 N N 1.267 120.112 118.700 0.242 0.000 2.461 540 N HA 0.013 4.753 4.740 0.000 0.000 0.188 540 N C -0.426 175.181 175.510 0.162 0.000 1.134 540 N CA 0.903 54.045 53.050 0.153 0.000 0.878 540 N CB 0.077 38.612 38.487 0.080 0.000 0.972 540 N HN 0.244 nan 8.380 nan 0.000 0.456 541 K N 0.615 121.141 120.400 0.210 0.000 2.156 541 K HA 0.557 4.877 4.320 0.000 0.000 0.254 541 K C 0.055 176.763 176.600 0.180 0.000 0.950 541 K CA -0.630 55.762 56.287 0.175 0.000 0.849 541 K CB 1.999 34.607 32.500 0.180 0.000 1.100 541 K HN 0.141 nan 8.250 nan 0.000 0.434 542 G N 1.361 110.152 108.800 -0.016 0.000 2.416 542 G HA2 0.627 4.587 3.960 0.000 0.000 0.329 542 G HA3 0.627 4.587 3.960 0.000 0.000 0.329 542 G C -1.446 173.114 174.900 -0.567 0.000 1.173 542 G CA -0.276 44.716 45.100 -0.180 0.000 0.929 542 G HN 0.327 nan 8.290 nan 0.000 0.475 543 Y N -0.571 119.597 120.300 -0.220 0.000 2.524 543 Y HA 0.554 5.104 4.550 0.000 0.000 0.347 543 Y C 0.001 175.629 175.900 -0.453 0.000 1.005 543 Y CA -0.945 56.971 58.100 -0.306 0.000 1.025 543 Y CB 2.253 40.471 38.460 -0.404 0.000 1.275 543 Y HN 0.598 nan 8.280 nan 0.000 0.460 544 c N 2.603 121.004 118.600 -0.331 0.000 2.455 544 c HA 0.622 5.192 4.570 0.000 0.000 0.320 544 c C -0.735 172.912 174.090 -0.739 0.000 1.226 544 c CA -1.145 54.887 56.329 -0.496 0.000 1.569 544 c CB -0.080 42.227 42.510 -0.338 0.000 2.200 544 c HN 0.656 nan 8.230 nan 0.000 0.491 545 F N 3.054 122.722 119.950 -0.470 0.000 2.420 545 F HA 0.452 4.979 4.527 0.000 0.000 0.342 545 F C 0.841 176.358 175.800 -0.472 0.000 1.113 545 F CA -0.186 57.585 58.000 -0.382 0.000 1.059 545 F CB 0.893 39.740 39.000 -0.255 0.000 1.128 545 F HN 0.529 nan 8.300 nan 0.000 0.475 546 H N 4.832 124.042 119.070 0.233 0.000 2.609 546 H HA 0.483 5.039 4.556 0.000 0.000 0.344 546 H C -0.715 174.762 175.328 0.248 0.000 1.040 546 H CA -0.577 55.590 56.048 0.199 0.000 1.216 546 H CB 2.154 32.019 29.762 0.171 0.000 1.529 546 H HN 0.477 nan 8.280 nan 0.000 0.519 547 I N 3.450 124.201 120.570 0.303 0.000 2.362 547 I HA 0.261 4.431 4.170 0.000 0.000 0.289 547 I C -0.284 176.008 176.117 0.292 0.000 0.994 547 I CA -0.888 60.561 61.300 0.249 0.000 1.158 547 I CB 1.835 39.929 38.000 0.156 0.000 1.315 547 I HN 0.153 nan 8.210 nan 0.000 0.451 548 V N 5.627 125.738 119.914 0.328 0.000 2.531 548 V HA 0.253 4.373 4.120 0.000 0.000 0.301 548 V C -0.034 176.199 176.094 0.232 0.000 1.034 548 V CA -0.865 61.602 62.300 0.279 0.000 0.865 548 V CB 1.890 33.873 31.823 0.266 0.000 0.995 548 V HN 0.656 nan 8.190 nan 0.000 0.424 549 E N 4.570 124.889 120.200 0.198 0.000 2.265 549 E HA 0.231 4.581 4.350 0.000 0.000 0.272 549 E C -0.803 175.854 176.600 0.095 0.000 1.067 549 E CA -0.146 56.340 56.400 0.143 0.000 0.900 549 E CB 0.753 30.553 29.700 0.168 0.000 1.017 549 E HN 0.345 nan 8.360 nan 0.000 0.431 550 I N 3.268 123.857 120.570 0.032 0.000 2.392 550 I HA 0.144 4.314 4.170 0.000 0.000 0.295 550 I C 0.413 176.410 176.117 -0.199 0.000 0.985 550 I CA -0.658 60.620 61.300 -0.036 0.000 1.221 550 I CB 1.318 39.319 38.000 0.003 0.000 1.366 550 I HN 0.453 nan 8.210 nan 0.000 0.467 551 N N 5.417 124.038 118.700 -0.132 0.000 2.479 551 N HA 0.147 4.887 4.740 0.000 0.000 0.285 551 N C -0.863 174.563 175.510 -0.140 0.000 1.075 551 N CA -0.217 52.755 53.050 -0.130 0.000 0.967 551 N CB 0.798 39.276 38.487 -0.014 0.000 1.137 551 N HN 0.375 nan 8.380 nan 0.000 0.472 552 H N 3.685 122.789 119.070 0.055 0.000 2.690 552 H HA 0.120 4.676 4.556 0.000 0.000 0.280 552 H C 0.809 176.161 175.328 0.040 0.000 1.138 552 H CA -0.400 55.675 56.048 0.046 0.000 1.241 552 H CB 1.094 30.882 29.762 0.043 0.000 1.394 552 H HN 0.610 nan 8.280 nan 0.000 0.489 553 K N 0.719 121.204 120.400 0.141 0.000 2.280 553 K HA -0.082 4.238 4.320 0.000 0.000 0.202 553 K C 1.007 177.657 176.600 0.083 0.000 1.047 553 K CA 0.983 57.323 56.287 0.088 0.000 0.942 553 K CB 0.045 32.584 32.500 0.064 0.000 0.739 553 K HN 0.112 nan 8.250 nan 0.000 0.457 554 S N 0.915 116.672 115.700 0.096 0.000 2.462 554 S HA -0.087 4.383 4.470 0.000 0.000 0.243 554 S C 0.973 175.607 174.600 0.057 0.000 1.003 554 S CA 1.235 59.470 58.200 0.059 0.000 0.970 554 S CB -0.165 63.053 63.200 0.031 0.000 0.762 554 S HN 0.358 nan 8.310 nan 0.000 0.510 555 L N -0.499 120.775 121.223 0.084 0.000 4.114 555 L HA 0.351 4.691 4.340 0.000 0.000 0.398 555 L C 0.247 177.163 176.870 0.077 0.000 1.159 555 L CA -0.188 54.695 54.840 0.072 0.000 1.399 555 L CB -1.149 40.956 42.059 0.075 0.000 1.605 555 L HN 0.210 nan 8.230 nan 0.000 0.629 556 N N 1.694 120.443 118.700 0.083 0.000 2.696 556 N HA -0.176 4.564 4.740 0.000 0.000 0.256 556 N C -0.467 175.087 175.510 0.073 0.000 1.031 556 N CA 0.915 54.007 53.050 0.070 0.000 0.730 556 N CB -0.155 38.365 38.487 0.054 0.000 0.894 556 N HN 0.614 nan 8.380 nan 0.000 0.544 557 T N -1.706 112.901 114.554 0.089 0.000 2.865 557 T HA 0.734 5.084 4.350 0.000 0.000 0.294 557 T C -0.143 174.587 174.700 0.049 0.000 1.119 557 T CA -0.945 61.204 62.100 0.082 0.000 1.007 557 T CB 2.301 71.234 68.868 0.109 0.000 1.225 557 T HN 0.124 nan 8.240 nan 0.000 0.515 558 L N 0.968 122.214 121.223 0.039 0.000 2.346 558 L HA 0.786 5.126 4.340 0.000 0.000 0.274 558 L C -0.758 176.115 176.870 0.006 0.000 1.007 558 L CA -0.882 53.956 54.840 -0.004 0.000 0.818 558 L CB 2.100 44.181 42.059 0.037 0.000 1.284 558 L HN 0.728 nan 8.230 nan 0.000 0.424 559 Q N 3.727 123.498 119.800 -0.049 0.000 2.269 559 Q HA 0.467 4.807 4.340 0.000 0.000 0.263 559 Q C -2.752 173.272 176.000 0.040 0.000 0.983 559 Q CA -1.691 54.125 55.803 0.023 0.000 0.777 559 Q CB 2.621 31.408 28.738 0.081 0.000 1.273 559 Q HN 0.112 nan 8.270 nan 0.000 0.440 560 P HA 0.162 nan 4.420 nan 0.000 0.268 560 P C -1.086 176.254 177.300 0.067 0.000 1.205 560 P CA 0.094 63.267 63.100 0.121 0.000 0.771 560 P CB 0.529 32.355 31.700 0.210 0.000 0.858 561 M N 3.653 123.290 119.600 0.060 0.000 2.457 561 M HA 0.455 4.935 4.480 0.000 0.000 0.300 561 M C -1.619 174.567 176.300 -0.190 0.000 1.141 561 M CA -1.273 53.972 55.300 -0.092 0.000 0.901 561 M CB 1.629 34.162 32.600 -0.112 0.000 1.687 561 M HN 0.087 nan 8.290 nan 0.000 0.449 562 L N 4.311 125.330 121.223 -0.340 0.000 2.334 562 L HA 0.708 5.048 4.340 0.000 0.000 0.277 562 L C -1.984 174.584 176.870 -0.504 0.000 1.075 562 L CA 0.338 55.025 54.840 -0.255 0.000 0.804 562 L CB 0.977 42.918 42.059 -0.196 0.000 1.174 562 L HN 0.675 nan 8.230 nan 0.000 0.438 563 F N 2.854 122.881 119.950 0.129 0.000 2.578 563 F HA 0.649 5.176 4.527 0.000 0.000 0.311 563 F C -0.574 175.362 175.800 0.227 0.000 1.094 563 F CA -0.793 57.307 58.000 0.167 0.000 0.923 563 F CB 1.943 41.048 39.000 0.174 0.000 1.230 563 F HN 0.256 nan 8.300 nan 0.000 0.450 564 K N 0.452 121.054 120.400 0.336 0.000 2.422 564 K HA 0.803 5.123 4.320 0.000 0.000 0.251 564 K C -0.817 175.903 176.600 0.201 0.000 0.933 564 K CA -0.901 55.480 56.287 0.158 0.000 0.798 564 K CB 2.097 34.589 32.500 -0.014 0.000 1.238 564 K HN 0.642 nan 8.250 nan 0.000 0.428 565 T N -2.313 112.344 114.554 0.173 0.000 2.896 565 T HA 0.473 4.823 4.350 0.000 0.000 0.297 565 T C -0.936 173.812 174.700 0.081 0.000 1.108 565 T CA -0.981 61.242 62.100 0.204 0.000 1.004 565 T CB 1.680 70.778 68.868 0.384 0.000 1.159 565 T HN 0.555 nan 8.240 nan 0.000 0.499 566 E N 0.988 121.179 120.200 -0.015 0.000 2.216 566 E HA 0.444 4.794 4.350 0.000 0.000 0.279 566 E C -0.453 175.975 176.600 -0.287 0.000 0.997 566 E CA -0.897 55.338 56.400 -0.276 0.000 0.817 566 E CB 0.847 30.389 29.700 -0.262 0.000 1.096 566 E HN 0.584 nan 8.360 nan 0.000 0.393 567 I N 6.584 126.948 120.570 -0.343 0.000 2.517 567 I HA 0.083 4.253 4.170 0.000 0.000 0.285 567 I C -1.642 174.269 176.117 -0.342 0.000 1.106 567 I CA -1.519 59.538 61.300 -0.405 0.000 1.402 567 I CB 0.536 38.483 38.000 -0.089 0.000 1.399 567 I HN 0.366 nan 8.210 nan 0.000 0.535 568 P HA 0.054 nan 4.420 nan 0.000 0.226 568 P C -0.526 176.710 177.300 -0.106 0.000 1.783 568 P CA -0.148 62.800 63.100 -0.254 0.000 0.980 568 P CB 0.072 31.614 31.700 -0.263 0.000 1.967 569 K N 1.977 122.355 120.400 -0.036 0.000 2.182 569 K HA 0.485 4.805 4.320 0.000 0.000 0.262 569 K C -0.412 176.093 176.600 -0.158 0.000 0.957 569 K CA -0.297 55.973 56.287 -0.027 0.000 0.842 569 K CB 1.728 34.267 32.500 0.065 0.000 1.099 569 K HN 0.331 nan 8.250 nan 0.000 0.438 570 S N 1.779 117.353 115.700 -0.210 0.000 2.705 570 S HA 0.596 5.066 4.470 0.000 0.000 0.280 570 S C -0.934 173.512 174.600 -0.257 0.000 1.174 570 S CA -0.848 57.228 58.200 -0.207 0.000 0.823 570 S CB 0.945 64.069 63.200 -0.127 0.000 1.162 570 S HN 0.611 nan 8.310 nan 0.000 0.487 571 c N 1.919 120.397 118.600 -0.204 0.000 2.456 571 c HA 1.016 5.586 4.570 0.000 0.000 0.325 571 c C 0.370 174.384 174.090 -0.127 0.000 1.217 571 c CA -0.052 56.161 56.329 -0.194 0.000 1.687 571 c CB 0.884 43.281 42.510 -0.188 0.000 2.270 571 c HN 1.146 nan 8.230 nan 0.000 0.499 572 S N 0.000 115.635 115.700 -0.108 0.000 2.498 572 S HA 0.000 4.470 4.470 0.000 0.000 0.327 572 S CA 0.000 58.157 58.200 -0.071 0.000 1.107 572 S CB 0.000 63.166 63.200 -0.056 0.000 0.593 572 S HN 0.000 nan 8.310 nan 0.000 0.517