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 1mf7_1_A DATA FIRST_RESID 128 DATA SEQUENCE cPQEDSDIAF LIDGSGSIIP HDFRRMKEFV STVMEQLKKS KTLFSLMQYS DATA SEQUENCE EEFRIHFTFK EFQNNPNPRS LVKPITQLLG RTHTATGIRK VVRELFNITN DATA SEQUENCE GARKNAFKIL VVITDGEKFG DPLGYEDVIP EADREGVIRY VIGVGDAFRS DATA SEQUENCE EKSRQELNTI ASKPPRDHVF QVNNFEALKT IQNQLREKIF cIGS 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 128 c HA 0.000 nan 4.570 nan 0.000 0.325 128 c C 0.000 174.158 174.090 0.114 0.000 1.270 128 c CA 0.000 56.405 56.329 0.127 0.000 1.963 128 c CB 0.000 42.595 42.510 0.142 0.000 2.134 129 P HA 0.136 nan 4.420 nan 0.000 0.264 129 P C -0.601 176.710 177.300 0.018 0.000 1.193 129 P CA 0.424 63.554 63.100 0.050 0.000 0.763 129 P CB 0.494 32.221 31.700 0.045 0.000 0.810 130 Q N 2.761 122.555 119.800 -0.010 0.000 2.267 130 Q HA 0.310 4.651 4.340 0.002 0.000 0.255 130 Q C 0.067 176.052 176.000 -0.025 0.000 0.923 130 Q CA 0.216 55.969 55.803 -0.083 0.000 0.925 130 Q CB 1.290 29.959 28.738 -0.115 0.000 1.195 130 Q HN 0.497 nan 8.270 nan 0.000 0.417 131 E N 0.693 120.895 120.200 0.003 0.000 2.369 131 E HA 0.271 4.622 4.350 0.002 0.000 0.270 131 E C -1.170 175.451 176.600 0.035 0.000 0.909 131 E CA -0.962 55.464 56.400 0.043 0.000 0.775 131 E CB 1.313 31.081 29.700 0.113 0.000 1.270 131 E HN 0.326 nan 8.360 nan 0.000 0.445 132 D N 1.153 121.544 120.400 -0.014 0.000 2.531 132 D HA 0.114 4.755 4.640 0.002 0.000 0.239 132 D C -0.869 175.440 176.300 0.014 0.000 1.144 132 D CA 0.812 54.790 54.000 -0.037 0.000 0.869 132 D CB 0.579 41.335 40.800 -0.073 0.000 1.160 132 D HN 0.119 nan 8.370 nan 0.000 0.484 133 S N 1.859 117.543 115.700 -0.027 0.000 2.557 133 S HA 0.305 4.777 4.470 0.002 0.000 0.291 133 S C -1.113 173.400 174.600 -0.145 0.000 1.116 133 S CA -0.968 57.231 58.200 -0.001 0.000 0.992 133 S CB 1.690 64.880 63.200 -0.017 0.000 1.028 133 S HN 0.220 nan 8.310 nan 0.000 0.484 134 D N 2.455 122.775 120.400 -0.133 0.000 2.392 134 D HA 0.422 5.063 4.640 0.002 0.000 0.228 134 D C -0.582 175.775 176.300 0.094 0.000 1.074 134 D CA -0.137 53.635 54.000 -0.379 0.000 0.838 134 D CB 0.890 41.242 40.800 -0.747 0.000 1.067 134 D HN 0.373 nan 8.370 nan 0.000 0.511 135 I N 1.952 122.641 120.570 0.198 0.000 2.328 135 I HA 0.444 4.615 4.170 0.002 0.000 0.287 135 I C 0.297 176.760 176.117 0.577 0.000 1.012 135 I CA -0.733 60.789 61.300 0.370 0.000 1.195 135 I CB 1.448 39.586 38.000 0.230 0.000 1.350 135 I HN 0.232 nan 8.210 nan 0.000 0.464 136 A N 6.540 129.653 122.820 0.488 0.000 2.312 136 A HA 0.798 5.119 4.320 0.002 0.000 0.328 136 A C -1.022 176.699 177.584 0.229 0.000 1.158 136 A CA -0.249 51.933 52.037 0.242 0.000 0.821 136 A CB 0.547 19.563 19.000 0.027 0.000 1.170 136 A HN 0.510 nan 8.150 nan 0.000 0.490 137 F N 0.766 120.754 119.950 0.064 0.000 2.469 137 F HA 0.568 5.096 4.527 0.001 0.000 0.332 137 F C -0.183 175.668 175.800 0.085 0.000 1.103 137 F CA -0.690 57.366 58.000 0.093 0.000 0.979 137 F CB 2.094 41.128 39.000 0.057 0.000 1.137 137 F HN 0.385 nan 8.300 nan 0.000 0.463 138 L N 6.336 127.728 121.223 0.280 0.000 2.342 138 L HA 0.622 4.963 4.340 0.002 0.000 0.276 138 L C -0.834 176.288 176.870 0.420 0.000 0.997 138 L CA -0.556 54.470 54.840 0.310 0.000 0.838 138 L CB 0.830 43.024 42.059 0.225 0.000 1.224 138 L HN 0.496 nan 8.230 nan 0.000 0.416 139 I N 0.609 121.437 120.570 0.430 0.000 2.433 139 I HA 0.537 4.708 4.170 0.002 0.000 0.292 139 I C -0.509 175.744 176.117 0.227 0.000 1.001 139 I CA -0.755 60.760 61.300 0.358 0.000 1.119 139 I CB 1.664 39.819 38.000 0.260 0.000 1.289 139 I HN 0.456 nan 8.210 nan 0.000 0.438 140 D N 4.632 125.072 120.400 0.067 0.000 2.417 140 D HA 0.245 4.886 4.640 0.002 0.000 0.250 140 D C 0.847 177.096 176.300 -0.085 0.000 1.166 140 D CA 0.232 53.982 54.000 -0.416 0.000 0.881 140 D CB 1.620 42.367 40.800 -0.088 0.000 1.164 140 D HN 0.856 nan 8.370 nan 0.000 0.467 141 G N 2.287 110.973 108.800 -0.191 0.000 3.519 141 G HA2 0.035 3.996 3.960 0.002 0.000 0.269 141 G HA3 0.035 3.996 3.960 0.002 0.000 0.269 141 G C 0.580 175.395 174.900 -0.141 0.000 1.028 141 G CA -0.041 45.035 45.100 -0.040 0.000 0.809 141 G HN 0.545 nan 8.290 nan 0.000 0.521 142 S N -0.193 115.423 115.700 -0.141 0.000 2.550 142 S HA 0.261 4.732 4.470 0.002 0.000 0.285 142 S C 1.933 176.492 174.600 -0.068 0.000 1.326 142 S CA 0.505 58.653 58.200 -0.086 0.000 1.037 142 S CB 0.879 64.068 63.200 -0.019 0.000 0.838 142 S HN 0.367 nan 8.310 nan 0.000 0.519 143 G N 1.807 110.569 108.800 -0.063 0.000 2.625 143 G HA2 -0.123 3.839 3.960 0.002 0.000 0.214 143 G HA3 -0.123 3.839 3.960 0.002 0.000 0.214 143 G C 1.542 176.424 174.900 -0.030 0.000 1.132 143 G CA 0.690 45.753 45.100 -0.062 0.000 0.782 143 G HN 1.024 nan 8.290 nan 0.000 0.538 144 S N -0.172 115.529 115.700 0.001 0.000 2.469 144 S HA 0.087 4.558 4.470 0.002 0.000 0.238 144 S C 0.942 175.565 174.600 0.039 0.000 0.998 144 S CA 0.099 58.314 58.200 0.025 0.000 0.957 144 S CB -0.181 63.052 63.200 0.056 0.000 0.764 144 S HN 0.250 nan 8.310 nan 0.000 0.514 145 I N 3.466 124.048 120.570 0.019 0.000 2.315 145 I HA 0.362 4.534 4.170 0.002 0.000 0.291 145 I C 0.387 176.463 176.117 -0.069 0.000 1.006 145 I CA -1.014 60.272 61.300 -0.024 0.000 1.265 145 I CB 1.139 39.133 38.000 -0.010 0.000 1.387 145 I HN 0.319 nan 8.210 nan 0.000 0.475 146 I N 4.722 125.247 120.570 -0.074 0.000 2.823 146 I HA 0.295 4.466 4.170 0.002 0.000 0.290 146 I C -1.851 174.244 176.117 -0.035 0.000 1.091 146 I CA -1.636 59.634 61.300 -0.050 0.000 1.365 146 I CB 0.334 38.316 38.000 -0.030 0.000 1.427 146 I HN 0.315 nan 8.210 nan 0.000 0.583 147 P HA -0.235 nan 4.420 nan 0.000 0.215 147 P C 1.542 178.890 177.300 0.081 0.000 1.153 147 P CA 1.638 64.754 63.100 0.026 0.000 0.853 147 P CB -0.316 31.388 31.700 0.007 0.000 0.788 148 H N 0.250 119.297 119.070 -0.038 0.000 2.352 148 H HA -0.143 4.414 4.556 0.002 0.000 0.299 148 H C 1.148 176.426 175.328 -0.083 0.000 1.097 148 H CA 1.884 57.910 56.048 -0.037 0.000 1.311 148 H CB -0.545 29.201 29.762 -0.028 0.000 1.377 148 H HN 0.025 nan 8.280 nan 0.000 0.504 149 D N -0.054 120.350 120.400 0.006 0.000 2.149 149 D HA -0.114 4.527 4.640 0.002 0.000 0.201 149 D C 2.097 178.078 176.300 -0.533 0.000 0.972 149 D CA 0.517 54.286 54.000 -0.385 0.000 0.835 149 D CB -0.719 39.623 40.800 -0.764 0.000 0.966 149 D HN 0.323 nan 8.370 nan 0.000 0.476 150 F N 1.952 121.651 119.950 -0.419 0.000 2.171 150 F HA -0.110 4.418 4.527 0.001 0.000 0.300 150 F C 2.243 177.947 175.800 -0.160 0.000 1.090 150 F CA 1.309 59.148 58.000 -0.269 0.000 1.293 150 F CB 0.110 39.006 39.000 -0.173 0.000 1.013 150 F HN -0.193 nan 8.300 nan 0.000 0.486 151 R N -0.291 120.167 120.500 -0.070 0.000 2.092 151 R HA -0.099 4.243 4.340 0.002 0.000 0.231 151 R C 2.316 178.519 176.300 -0.162 0.000 1.119 151 R CA 1.338 57.368 56.100 -0.117 0.000 0.970 151 R CB -0.342 29.916 30.300 -0.070 0.000 0.864 151 R HN 0.244 nan 8.270 nan 0.000 0.440 152 R N 0.308 120.706 120.500 -0.169 0.000 2.096 152 R HA -0.079 4.262 4.340 0.002 0.000 0.235 152 R C 2.300 178.609 176.300 0.016 0.000 1.127 152 R CA 1.443 57.497 56.100 -0.075 0.000 0.968 152 R CB -0.187 30.094 30.300 -0.031 0.000 0.861 152 R HN 0.193 nan 8.270 nan 0.000 0.440 153 M N 0.810 120.403 119.600 -0.010 0.000 2.117 153 M HA -0.205 4.277 4.480 0.002 0.000 0.262 153 M C 1.617 177.882 176.300 -0.058 0.000 1.065 153 M CA 1.759 57.091 55.300 0.053 0.000 1.114 153 M CB 0.104 32.709 32.600 0.008 0.000 1.361 153 M HN -0.054 nan 8.290 nan 0.000 0.408 154 K N -0.313 119.931 120.400 -0.260 0.000 2.097 154 K HA -0.220 4.101 4.320 0.002 0.000 0.206 154 K C 1.895 178.414 176.600 -0.135 0.000 1.049 154 K CA 1.656 57.793 56.287 -0.249 0.000 0.933 154 K CB -0.207 32.111 32.500 -0.303 0.000 0.717 154 K HN 0.336 nan 8.250 nan 0.000 0.442 155 E N 0.953 121.103 120.200 -0.083 0.000 2.077 155 E HA -0.193 4.158 4.350 0.002 0.000 0.193 155 E C 1.674 178.264 176.600 -0.016 0.000 0.989 155 E CA 1.147 57.516 56.400 -0.052 0.000 0.800 155 E CB -0.299 29.381 29.700 -0.033 0.000 0.746 155 E HN 0.253 nan 8.360 nan 0.000 0.452 156 F N 0.126 120.013 119.950 -0.106 0.000 2.102 156 F HA -0.130 4.399 4.527 0.003 0.000 0.298 156 F C 1.970 177.681 175.800 -0.147 0.000 1.105 156 F CA 1.443 59.387 58.000 -0.093 0.000 1.239 156 F CB -0.448 38.525 39.000 -0.045 0.000 0.991 156 F HN -0.042 nan 8.300 nan 0.000 0.474 157 V N -0.239 119.563 119.914 -0.187 0.000 2.343 157 V HA -0.298 3.823 4.120 0.002 0.000 0.247 157 V C 2.500 178.267 176.094 -0.546 0.000 1.051 157 V CA 2.087 64.072 62.300 -0.524 0.000 1.036 157 V CB -1.059 30.509 31.823 -0.425 0.000 0.654 157 V HN 0.384 nan 8.190 nan 0.000 0.451 158 S N -0.278 115.220 115.700 -0.336 0.000 2.359 158 S HA -0.217 4.254 4.470 0.002 0.000 0.224 158 S C 2.092 176.518 174.600 -0.289 0.000 1.035 158 S CA 2.084 60.117 58.200 -0.278 0.000 1.018 158 S CB -0.444 62.651 63.200 -0.176 0.000 0.876 158 S HN 0.687 nan 8.310 nan 0.000 0.448 159 T N 1.878 116.268 114.554 -0.272 0.000 2.777 159 T HA -0.016 4.335 4.350 0.002 0.000 0.266 159 T C 1.947 176.470 174.700 -0.295 0.000 1.040 159 T CA 1.065 63.026 62.100 -0.232 0.000 1.141 159 T CB -0.350 68.414 68.868 -0.172 0.000 0.868 159 T HN 0.169 nan 8.240 nan 0.000 0.444 160 V N 1.588 121.225 119.914 -0.462 0.000 2.358 160 V HA -0.155 3.966 4.120 0.002 0.000 0.246 160 V C 2.461 178.366 176.094 -0.315 0.000 1.047 160 V CA 1.578 63.636 62.300 -0.404 0.000 1.035 160 V CB -0.581 30.913 31.823 -0.547 0.000 0.658 160 V HN 0.494 nan 8.190 nan 0.000 0.452 161 M N -0.706 118.574 119.600 -0.532 0.000 2.159 161 M HA -0.197 4.284 4.480 0.002 0.000 0.263 161 M C 2.183 178.266 176.300 -0.362 0.000 1.063 161 M CA 1.814 56.621 55.300 -0.821 0.000 1.110 161 M CB -0.487 31.416 32.600 -1.163 0.000 1.374 161 M HN 0.372 nan 8.290 nan 0.000 0.411 162 E N 0.146 120.209 120.200 -0.228 0.000 2.077 162 E HA -0.219 4.132 4.350 0.002 0.000 0.193 162 E C 2.024 178.622 176.600 -0.004 0.000 0.989 162 E CA 1.092 57.448 56.400 -0.074 0.000 0.800 162 E CB -0.109 29.542 29.700 -0.082 0.000 0.746 162 E HN 0.593 nan 8.360 nan 0.000 0.452 163 Q N 0.023 119.798 119.800 -0.041 0.000 2.230 163 Q HA -0.032 4.309 4.340 0.002 0.000 0.202 163 Q C 1.990 178.057 176.000 0.113 0.000 0.963 163 Q CA 0.636 56.438 55.803 -0.002 0.000 0.866 163 Q CB 0.190 28.893 28.738 -0.057 0.000 0.931 163 Q HN 0.300 nan 8.270 nan 0.000 0.452 164 L N 0.372 121.721 121.223 0.209 0.000 2.529 164 L HA 0.072 4.413 4.340 0.002 0.000 0.223 164 L C 0.748 177.908 176.870 0.483 0.000 1.113 164 L CA -0.009 55.095 54.840 0.440 0.000 0.861 164 L CB 0.215 42.603 42.059 0.547 0.000 1.012 164 L HN 0.006 nan 8.230 nan 0.000 0.461 165 K N 2.696 123.340 120.400 0.405 0.000 2.395 165 K HA 0.024 4.345 4.320 0.002 0.000 0.283 165 K C -0.425 176.353 176.600 0.297 0.000 1.068 165 K CA 0.328 56.864 56.287 0.414 0.000 1.039 165 K CB 0.268 32.984 32.500 0.360 0.000 0.924 165 K HN 0.092 nan 8.250 nan 0.000 0.468 166 K N 1.808 122.344 120.400 0.227 0.000 2.395 166 K HA 0.179 4.500 4.320 0.002 0.000 0.245 166 K C 0.875 177.540 176.600 0.108 0.000 1.017 166 K CA -0.642 55.739 56.287 0.157 0.000 0.852 166 K CB 1.337 33.899 32.500 0.103 0.000 1.311 166 K HN 0.497 nan 8.250 nan 0.000 0.452 167 S N 0.332 116.081 115.700 0.082 0.000 2.402 167 S HA -0.191 4.280 4.470 0.002 0.000 0.233 167 S C 1.003 175.629 174.600 0.043 0.000 1.030 167 S CA 1.115 59.354 58.200 0.065 0.000 1.003 167 S CB -0.409 62.819 63.200 0.048 0.000 0.813 167 S HN 0.626 nan 8.310 nan 0.000 0.477 168 K N 0.940 121.344 120.400 0.007 0.000 2.372 168 K HA 0.224 4.546 4.320 0.002 0.000 0.200 168 K C -0.309 176.254 176.600 -0.063 0.000 1.022 168 K CA 0.008 56.281 56.287 -0.024 0.000 1.125 168 K CB 0.581 33.056 32.500 -0.041 0.000 0.855 168 K HN 0.227 nan 8.250 nan 0.000 0.524 169 T N 1.747 116.260 114.554 -0.068 0.000 2.867 169 T HA 0.464 4.815 4.350 0.002 0.000 0.282 169 T C -0.260 174.310 174.700 -0.216 0.000 1.000 169 T CA -0.446 61.524 62.100 -0.217 0.000 1.042 169 T CB 1.241 69.927 68.868 -0.302 0.000 0.973 169 T HN 0.008 nan 8.240 nan 0.000 0.465 170 L N 2.467 123.482 121.223 -0.346 0.000 2.341 170 L HA 0.699 5.040 4.340 0.002 0.000 0.267 170 L C -1.127 175.477 176.870 -0.443 0.000 1.009 170 L CA -1.007 53.709 54.840 -0.207 0.000 0.819 170 L CB 1.629 43.758 42.059 0.115 0.000 1.323 170 L HN 0.539 nan 8.230 nan 0.000 0.425 171 F N -0.028 119.771 119.950 -0.252 0.000 2.561 171 F HA 0.684 5.212 4.527 0.002 0.000 0.321 171 F C 0.200 176.026 175.800 0.043 0.000 1.065 171 F CA -0.524 57.441 58.000 -0.058 0.000 0.934 171 F CB 2.371 41.139 39.000 -0.387 0.000 1.215 171 F HN 0.418 nan 8.300 nan 0.000 0.471 172 S N 1.822 117.473 115.700 -0.081 0.000 2.556 172 S HA 0.859 5.330 4.470 0.002 0.000 0.271 172 S C -1.905 172.327 174.600 -0.614 0.000 1.135 172 S CA -0.753 57.078 58.200 -0.616 0.000 0.858 172 S CB 2.101 64.430 63.200 -1.451 0.000 1.114 172 S HN 0.720 nan 8.310 nan 0.000 0.468 173 L N 1.822 122.478 121.223 -0.944 0.000 2.438 173 L HA 0.774 5.115 4.340 0.002 0.000 0.270 173 L C -1.162 175.546 176.870 -0.269 0.000 0.972 173 L CA -0.587 53.918 54.840 -0.558 0.000 0.831 173 L CB 1.978 43.550 42.059 -0.812 0.000 1.273 173 L HN 1.060 nan 8.230 nan 0.000 0.405 174 M N 4.008 123.588 119.600 -0.033 0.000 2.393 174 M HA 0.494 4.975 4.480 0.002 0.000 0.316 174 M C -1.341 175.105 176.300 0.243 0.000 1.087 174 M CA -0.402 54.943 55.300 0.074 0.000 0.937 174 M CB 1.815 34.464 32.600 0.082 0.000 1.668 174 M HN 0.809 nan 8.290 nan 0.000 0.438 175 Q N 3.754 123.715 119.800 0.268 0.000 2.274 175 Q HA 0.472 4.813 4.340 0.002 0.000 0.260 175 Q C -2.100 174.068 176.000 0.279 0.000 0.974 175 Q CA -0.675 55.319 55.803 0.319 0.000 0.876 175 Q CB 1.688 30.685 28.738 0.432 0.000 1.297 175 Q HN 0.720 nan 8.270 nan 0.000 0.446 176 Y N 0.740 121.121 120.300 0.135 0.000 2.545 176 Y HA 0.728 5.279 4.550 0.002 0.000 0.348 176 Y C -0.499 175.345 175.900 -0.093 0.000 1.002 176 Y CA -0.281 57.814 58.100 -0.009 0.000 1.039 176 Y CB 1.599 40.192 38.460 0.222 0.000 1.271 176 Y HN 0.699 nan 8.280 nan 0.000 0.467 177 S N 1.032 116.542 115.700 -0.317 0.000 4.055 177 S HA 0.155 4.626 4.470 0.002 0.000 0.180 177 S C 0.567 174.919 174.600 -0.413 0.000 1.191 177 S CA 0.101 58.121 58.200 -0.300 0.000 1.195 177 S CB -0.077 62.959 63.200 -0.272 0.000 1.932 177 S HN 0.823 nan 8.310 nan 0.000 0.781 178 E N 1.308 121.150 120.200 -0.597 0.000 2.472 178 E HA 0.329 4.680 4.350 0.002 0.000 0.196 178 E C -0.096 176.038 176.600 -0.776 0.000 1.033 178 E CA -0.072 55.738 56.400 -0.983 0.000 0.886 178 E CB 0.175 29.447 29.700 -0.712 0.000 0.944 178 E HN 0.632 nan 8.360 nan 0.000 0.492 179 E N 0.142 119.881 120.200 -0.767 0.000 2.249 179 E HA 0.540 4.891 4.350 0.002 0.000 0.263 179 E C -1.295 174.685 176.600 -1.034 0.000 0.950 179 E CA -0.881 55.124 56.400 -0.658 0.000 0.827 179 E CB 1.483 31.015 29.700 -0.281 0.000 1.220 179 E HN -0.010 nan 8.360 nan 0.000 0.411 180 F N 0.529 120.487 119.950 0.012 0.000 2.547 180 F HA 0.471 4.999 4.527 0.002 0.000 0.316 180 F C -0.192 175.588 175.800 -0.033 0.000 1.121 180 F CA -0.853 57.165 58.000 0.031 0.000 0.911 180 F CB 1.874 40.897 39.000 0.040 0.000 1.179 180 F HN 0.149 nan 8.300 nan 0.000 0.443 181 R N 3.558 124.080 120.500 0.036 0.000 2.502 181 R HA 0.638 4.979 4.340 0.002 0.000 0.300 181 R C -1.573 174.572 176.300 -0.258 0.000 0.984 181 R CA -0.485 55.515 56.100 -0.166 0.000 0.882 181 R CB 1.099 31.198 30.300 -0.335 0.000 1.180 181 R HN 0.767 nan 8.270 nan 0.000 0.444 182 I N 5.420 125.881 120.570 -0.181 0.000 2.308 182 I HA 0.104 4.275 4.170 0.002 0.000 0.293 182 I C 0.610 176.616 176.117 -0.185 0.000 1.078 182 I CA -0.179 61.023 61.300 -0.163 0.000 1.292 182 I CB 0.971 38.919 38.000 -0.086 0.000 1.423 182 I HN 0.822 nan 8.210 nan 0.000 0.493 183 H N 6.069 125.116 119.070 -0.038 0.000 2.403 183 H HA 0.079 4.636 4.556 0.002 0.000 0.298 183 H C -0.442 175.003 175.328 0.196 0.000 1.059 183 H CA 1.295 57.380 56.048 0.061 0.000 1.363 183 H CB 0.188 29.988 29.762 0.063 0.000 1.410 183 H HN 0.566 nan 8.280 nan 0.000 0.528 184 F N -2.724 117.298 119.950 0.118 0.000 2.650 184 F HA 0.419 4.947 4.527 0.002 0.000 0.310 184 F C -0.457 175.329 175.800 -0.023 0.000 1.112 184 F CA -1.410 56.631 58.000 0.068 0.000 0.986 184 F CB 1.047 40.119 39.000 0.120 0.000 1.285 184 F HN -0.322 nan 8.300 nan 0.000 0.440 185 T N 1.035 115.682 114.554 0.155 0.000 2.847 185 T HA 0.347 4.698 4.350 0.002 0.000 0.279 185 T C 0.825 175.588 174.700 0.105 0.000 0.984 185 T CA -0.218 61.872 62.100 -0.016 0.000 0.988 185 T CB 0.474 69.365 68.868 0.039 0.000 1.040 185 T HN 0.488 nan 8.240 nan 0.000 0.528 186 F N 0.972 121.015 119.950 0.154 0.000 2.161 186 F HA 0.053 4.581 4.527 0.002 0.000 0.300 186 F C 2.500 178.436 175.800 0.227 0.000 1.089 186 F CA 1.368 59.483 58.000 0.191 0.000 1.282 186 F CB -0.408 38.639 39.000 0.077 0.000 1.010 186 F HN 0.550 nan 8.300 nan 0.000 0.485 187 K N 0.642 121.233 120.400 0.319 0.000 2.026 187 K HA -0.197 4.124 4.320 0.002 0.000 0.208 187 K C 1.919 178.633 176.600 0.190 0.000 1.048 187 K CA 1.766 58.184 56.287 0.217 0.000 0.929 187 K CB -0.169 32.421 32.500 0.151 0.000 0.713 187 K HN 0.283 nan 8.250 nan 0.000 0.439 188 E N -0.279 120.039 120.200 0.197 0.000 2.077 188 E HA -0.208 4.143 4.350 0.002 0.000 0.193 188 E C 1.833 178.516 176.600 0.138 0.000 0.989 188 E CA 1.310 57.803 56.400 0.155 0.000 0.800 188 E CB -0.210 29.603 29.700 0.188 0.000 0.746 188 E HN 0.313 nan 8.360 nan 0.000 0.452 189 F N 1.961 121.996 119.950 0.142 0.000 2.102 189 F HA -0.246 4.282 4.527 0.002 0.000 0.298 189 F C 2.544 178.398 175.800 0.089 0.000 1.105 189 F CA 1.882 59.938 58.000 0.093 0.000 1.239 189 F CB -0.102 39.057 39.000 0.265 0.000 0.991 189 F HN -0.075 nan 8.300 nan 0.000 0.474 190 Q N 0.203 120.127 119.800 0.208 0.000 2.181 190 Q HA -0.256 4.085 4.340 0.002 0.000 0.205 190 Q C 1.604 177.575 176.000 -0.049 0.000 0.980 190 Q CA 2.163 58.021 55.803 0.093 0.000 0.862 190 Q CB -0.346 28.491 28.738 0.164 0.000 0.905 190 Q HN 0.608 nan 8.270 nan 0.000 0.429 191 N N -0.129 118.548 118.700 -0.038 0.000 2.446 191 N HA -0.055 4.686 4.740 0.002 0.000 0.179 191 N C -0.159 175.277 175.510 -0.123 0.000 1.054 191 N CA 0.299 53.315 53.050 -0.057 0.000 0.905 191 N CB 0.343 38.824 38.487 -0.011 0.000 0.973 191 N HN 0.033 nan 8.380 nan 0.000 0.448 192 N N 0.098 118.667 118.700 -0.218 0.000 2.726 192 N HA 0.158 4.899 4.740 0.002 0.000 0.253 192 N C -2.904 172.288 175.510 -0.530 0.000 1.530 192 N CA -1.887 50.998 53.050 -0.275 0.000 0.772 192 N CB 0.953 39.323 38.487 -0.195 0.000 1.220 192 N HN -0.098 nan 8.380 nan 0.000 0.508 193 P HA 0.265 nan 4.420 nan 0.000 0.220 193 P C -1.066 175.889 177.300 -0.574 0.000 1.806 193 P CA -0.089 62.303 63.100 -1.181 0.000 0.976 193 P CB -0.413 30.858 31.700 -0.714 0.000 1.952 194 N N 2.410 120.848 118.700 -0.436 0.000 2.716 194 N HA 0.169 4.910 4.740 0.002 0.000 0.253 194 N C -2.107 173.331 175.510 -0.121 0.000 1.170 194 N CA -1.354 51.591 53.050 -0.176 0.000 0.807 194 N CB 1.962 40.347 38.487 -0.169 0.000 1.183 194 N HN 0.047 nan 8.380 nan 0.000 0.524 195 P HA -0.132 nan 4.420 nan 0.000 0.215 195 P C 1.502 178.724 177.300 -0.129 0.000 1.153 195 P CA 1.075 64.140 63.100 -0.058 0.000 0.853 195 P CB 0.683 32.315 31.700 -0.114 0.000 0.788 196 R N -0.477 119.957 120.500 -0.110 0.000 2.096 196 R HA -0.083 4.259 4.340 0.002 0.000 0.235 196 R C 2.447 178.690 176.300 -0.094 0.000 1.127 196 R CA 1.681 57.719 56.100 -0.103 0.000 0.968 196 R CB -0.761 29.486 30.300 -0.088 0.000 0.861 196 R HN 0.053 nan 8.270 nan 0.000 0.440 197 S N -0.002 115.637 115.700 -0.101 0.000 2.423 197 S HA -0.019 4.452 4.470 0.002 0.000 0.231 197 S C 1.760 176.299 174.600 -0.101 0.000 1.014 197 S CA 0.807 58.952 58.200 -0.092 0.000 0.965 197 S CB -0.022 63.121 63.200 -0.096 0.000 0.785 197 S HN 0.342 nan 8.310 nan 0.000 0.495 198 L N 0.288 121.415 121.223 -0.161 0.000 2.209 198 L HA 0.088 4.429 4.340 0.002 0.000 0.207 198 L C 2.150 179.012 176.870 -0.012 0.000 1.094 198 L CA 0.483 55.214 54.840 -0.181 0.000 0.790 198 L CB -0.147 41.529 42.059 -0.638 0.000 0.932 198 L HN 0.212 nan 8.230 nan 0.000 0.447 199 V N -1.178 118.724 119.914 -0.020 0.000 2.685 199 V HA -0.068 4.053 4.120 0.002 0.000 0.244 199 V C 2.401 178.461 176.094 -0.056 0.000 1.054 199 V CA 0.805 63.105 62.300 0.001 0.000 1.076 199 V CB -0.253 31.539 31.823 -0.050 0.000 0.725 199 V HN 0.242 nan 8.190 nan 0.000 0.467 200 K N 0.725 121.090 120.400 -0.058 0.000 2.074 200 K HA -0.137 4.185 4.320 0.002 0.000 0.209 200 K C -0.081 176.504 176.600 -0.025 0.000 1.048 200 K CA 1.796 58.053 56.287 -0.050 0.000 0.926 200 K CB -1.621 30.850 32.500 -0.049 0.000 0.713 200 K HN 0.460 nan 8.250 nan 0.000 0.444 201 P HA 0.015 nan 4.420 nan 0.000 0.245 201 P C 0.700 178.013 177.300 0.021 0.000 1.212 201 P CA 0.174 63.279 63.100 0.009 0.000 0.774 201 P CB -0.450 31.259 31.700 0.016 0.000 0.999 202 I N -0.819 119.745 120.570 -0.011 0.000 2.696 202 I HA 0.308 4.479 4.170 0.002 0.000 0.284 202 I C -0.015 176.172 176.117 0.116 0.000 1.129 202 I CA -0.417 60.866 61.300 -0.028 0.000 1.410 202 I CB 0.659 38.443 38.000 -0.360 0.000 1.399 202 I HN -0.196 nan 8.210 nan 0.000 0.579 203 T N 2.226 116.846 114.554 0.110 0.000 2.918 203 T HA 0.314 4.666 4.350 0.002 0.000 0.286 203 T C -0.390 174.254 174.700 -0.092 0.000 1.026 203 T CA -0.794 61.330 62.100 0.040 0.000 1.031 203 T CB 1.721 70.586 68.868 -0.004 0.000 1.046 203 T HN 0.832 nan 8.240 nan 0.000 0.479 204 Q N 1.113 120.625 119.800 -0.481 0.000 2.314 204 Q HA 0.304 4.645 4.340 0.002 0.000 0.258 204 Q C 0.614 176.393 176.000 -0.369 0.000 0.954 204 Q CA -0.494 54.799 55.803 -0.849 0.000 0.890 204 Q CB 0.731 28.637 28.738 -1.387 0.000 1.210 204 Q HN 0.772 nan 8.270 nan 0.000 0.410 205 L N 3.975 125.047 121.223 -0.251 0.000 2.109 205 L HA -0.029 4.312 4.340 0.002 0.000 0.207 205 L C 0.644 177.409 176.870 -0.176 0.000 1.086 205 L CA 0.569 55.312 54.840 -0.162 0.000 0.760 205 L CB -0.396 41.580 42.059 -0.139 0.000 0.910 205 L HN 0.755 nan 8.230 nan 0.000 0.437 206 L N -2.304 118.797 121.223 -0.203 0.000 0.644 206 L HA -0.175 4.166 4.340 0.002 0.000 0.356 206 L C 0.508 177.299 176.870 -0.131 0.000 1.009 206 L CA 0.510 55.256 54.840 -0.157 0.000 1.223 206 L CB -1.825 40.155 42.059 -0.132 0.000 0.099 206 L HN 0.426 nan 8.230 nan 0.000 0.100 207 G N -0.438 108.307 108.800 -0.091 0.000 2.512 207 G HA2 -0.128 3.833 3.960 0.002 0.000 0.210 207 G HA3 -0.128 3.833 3.960 0.002 0.000 0.210 207 G C -0.586 174.296 174.900 -0.030 0.000 1.295 207 G CA 0.151 45.208 45.100 -0.071 0.000 0.934 207 G HN 0.824 nan 8.290 nan 0.000 0.554 208 R N -1.313 119.183 120.500 -0.006 0.000 2.601 208 R HA 0.725 5.066 4.340 0.002 0.000 0.220 208 R C -0.267 176.109 176.300 0.127 0.000 1.329 208 R CA 0.018 56.197 56.100 0.132 0.000 1.043 208 R CB 0.438 30.899 30.300 0.267 0.000 1.807 208 R HN 0.469 nan 8.270 nan 0.000 0.537 209 T N 1.508 116.269 114.554 0.346 0.000 3.226 209 T HA 0.205 4.556 4.350 0.002 0.000 0.378 209 T C -1.270 173.798 174.700 0.613 0.000 1.380 209 T CA -0.558 61.794 62.100 0.420 0.000 1.396 209 T CB 0.122 69.215 68.868 0.376 0.000 1.044 209 T HN 0.362 nan 8.240 nan 0.000 0.586 210 H N 1.535 120.860 119.070 0.425 0.000 2.588 210 H HA 0.292 4.849 4.556 0.002 0.000 0.223 210 H C 1.512 176.963 175.328 0.204 0.000 1.804 210 H CA -0.927 55.305 56.048 0.306 0.000 1.269 210 H CB -0.075 29.899 29.762 0.354 0.000 1.670 210 H HN 0.362 nan 8.280 nan 0.000 0.539 211 T N -0.264 114.418 114.554 0.212 0.000 2.821 211 T HA -0.134 4.217 4.350 0.002 0.000 0.267 211 T C 2.278 176.916 174.700 -0.102 0.000 1.046 211 T CA 1.256 63.271 62.100 -0.142 0.000 1.139 211 T CB 0.158 69.170 68.868 0.239 0.000 0.871 211 T HN 0.607 nan 8.240 nan 0.000 0.454 212 A N 1.485 124.228 122.820 -0.130 0.000 1.873 212 A HA -0.090 4.231 4.320 0.002 0.000 0.215 212 A C 2.569 180.091 177.584 -0.104 0.000 1.186 212 A CA 1.891 53.830 52.037 -0.163 0.000 0.616 212 A CB -1.257 17.496 19.000 -0.412 0.000 0.823 212 A HN 0.438 nan 8.150 nan 0.000 0.442 213 T N -0.080 114.424 114.554 -0.084 0.000 2.759 213 T HA -0.065 4.286 4.350 0.002 0.000 0.269 213 T C 1.936 176.469 174.700 -0.279 0.000 1.042 213 T CA 1.452 63.455 62.100 -0.163 0.000 1.140 213 T CB -0.620 68.188 68.868 -0.099 0.000 0.864 213 T HN 0.598 nan 8.240 nan 0.000 0.455 214 G N 1.330 110.060 108.800 -0.116 0.000 2.440 214 G HA2 -0.169 3.792 3.960 0.002 0.000 0.218 214 G HA3 -0.169 3.792 3.960 0.002 0.000 0.218 214 G C 1.515 176.349 174.900 -0.111 0.000 1.154 214 G CA 0.597 45.629 45.100 -0.114 0.000 0.767 214 G HN 0.501 nan 8.290 nan 0.000 0.552 215 I N 0.186 120.704 120.570 -0.087 0.000 2.226 215 I HA -0.156 4.015 4.170 0.002 0.000 0.245 215 I C 2.814 178.924 176.117 -0.013 0.000 1.100 215 I CA 1.328 62.622 61.300 -0.010 0.000 1.374 215 I CB -0.227 37.795 38.000 0.037 0.000 1.057 215 I HN 0.139 nan 8.210 nan 0.000 0.413 216 R N 1.587 122.052 120.500 -0.058 0.000 2.091 216 R HA -0.195 4.146 4.340 0.002 0.000 0.238 216 R C 2.197 178.457 176.300 -0.066 0.000 1.136 216 R CA 1.609 57.673 56.100 -0.060 0.000 0.959 216 R CB -0.060 30.183 30.300 -0.095 0.000 0.856 216 R HN 0.274 nan 8.270 nan 0.000 0.437 217 K N -0.154 120.164 120.400 -0.136 0.000 2.148 217 K HA -0.055 4.266 4.320 0.002 0.000 0.204 217 K C 2.020 178.601 176.600 -0.031 0.000 1.050 217 K CA 1.239 57.451 56.287 -0.125 0.000 0.942 217 K CB 0.055 32.409 32.500 -0.244 0.000 0.724 217 K HN 0.039 nan 8.250 nan 0.000 0.446 218 V N 1.101 121.021 119.914 0.011 0.000 2.255 218 V HA -0.244 3.877 4.120 0.002 0.000 0.247 218 V C 2.269 178.486 176.094 0.205 0.000 1.051 218 V CA 1.608 63.957 62.300 0.081 0.000 1.018 218 V CB -0.332 31.574 31.823 0.139 0.000 0.641 218 V HN 0.078 nan 8.190 nan 0.000 0.445 219 V N -0.273 119.759 119.914 0.196 0.000 2.343 219 V HA -0.234 3.887 4.120 0.002 0.000 0.247 219 V C 2.522 178.730 176.094 0.190 0.000 1.051 219 V CA 2.124 64.567 62.300 0.237 0.000 1.036 219 V CB -0.717 31.167 31.823 0.101 0.000 0.654 219 V HN 0.476 nan 8.190 nan 0.000 0.451 220 R N -0.768 119.789 120.500 0.095 0.000 2.140 220 R HA 0.013 4.354 4.340 0.002 0.000 0.213 220 R C 2.148 178.485 176.300 0.063 0.000 1.059 220 R CA 1.036 57.174 56.100 0.063 0.000 1.000 220 R CB 0.037 30.346 30.300 0.014 0.000 0.910 220 R HN 0.600 nan 8.270 nan 0.000 0.455 221 E N 0.223 120.448 120.200 0.042 0.000 2.152 221 E HA 0.074 4.425 4.350 0.002 0.000 0.195 221 E C 1.987 178.588 176.600 0.001 0.000 0.934 221 E CA 0.156 56.565 56.400 0.015 0.000 0.869 221 E CB 0.205 29.894 29.700 -0.018 0.000 0.842 221 E HN 0.083 nan 8.360 nan 0.000 0.472 222 L N 0.299 121.486 121.223 -0.060 0.000 2.093 222 L HA -0.063 4.278 4.340 0.002 0.000 0.208 222 L C 1.326 178.115 176.870 -0.135 0.000 1.085 222 L CA 0.933 55.639 54.840 -0.223 0.000 0.755 222 L CB -0.155 41.636 42.059 -0.447 0.000 0.904 222 L HN 0.093 nan 8.230 nan 0.000 0.435 223 F N 0.153 120.226 119.950 0.204 0.000 2.757 223 F HA 0.126 4.653 4.527 0.002 0.000 0.292 223 F C 0.926 176.809 175.800 0.138 0.000 1.204 223 F CA -0.192 57.945 58.000 0.229 0.000 1.417 223 F CB -0.654 38.435 39.000 0.150 0.000 1.001 223 F HN 0.051 nan 8.300 nan 0.000 0.508 224 N N 1.058 119.889 118.700 0.218 0.000 2.430 224 N HA 0.125 4.867 4.740 0.002 0.000 0.292 224 N C 1.406 176.997 175.510 0.135 0.000 1.051 224 N CA -0.151 52.987 53.050 0.147 0.000 0.917 224 N CB 1.301 39.846 38.487 0.097 0.000 1.164 224 N HN 0.328 nan 8.380 nan 0.000 0.484 225 I N 2.871 123.502 120.570 0.102 0.000 2.248 225 I HA -0.323 3.848 4.170 0.002 0.000 0.248 225 I C 2.024 178.189 176.117 0.081 0.000 1.107 225 I CA 1.908 63.257 61.300 0.083 0.000 1.373 225 I CB -0.081 37.952 38.000 0.056 0.000 1.055 225 I HN 0.749 nan 8.210 nan 0.000 0.418 226 T N -2.209 112.388 114.554 0.071 0.000 2.929 226 T HA -0.159 4.192 4.350 0.002 0.000 0.271 226 T C 1.226 175.971 174.700 0.075 0.000 1.085 226 T CA 1.883 64.020 62.100 0.062 0.000 1.125 226 T CB -0.848 68.049 68.868 0.048 0.000 0.874 226 T HN 0.555 nan 8.240 nan 0.000 0.494 227 N N 0.070 118.829 118.700 0.099 0.000 2.204 227 N HA 0.436 5.177 4.740 0.002 0.000 0.219 227 N C 1.011 176.635 175.510 0.189 0.000 1.151 227 N CA 0.113 53.229 53.050 0.110 0.000 0.867 227 N CB 0.725 39.254 38.487 0.070 0.000 1.043 227 N HN 0.515 nan 8.380 nan 0.000 0.516 228 G N 0.298 109.205 108.800 0.178 0.000 2.175 228 G HA2 -0.264 3.697 3.960 0.002 0.000 0.244 228 G HA3 -0.264 3.697 3.960 0.002 0.000 0.244 228 G C 0.265 175.280 174.900 0.191 0.000 0.982 228 G CA -0.038 45.179 45.100 0.194 0.000 0.641 228 G HN 0.483 nan 8.290 nan 0.000 0.527 229 A N 0.134 123.082 122.820 0.213 0.000 2.445 229 A HA 0.668 4.989 4.320 0.002 0.000 0.242 229 A C 0.768 178.352 177.584 -0.001 0.000 1.075 229 A CA 0.333 52.395 52.037 0.042 0.000 0.777 229 A CB 0.243 19.352 19.000 0.182 0.000 1.013 229 A HN 0.545 nan 8.150 nan 0.000 0.493 230 R N 1.151 121.601 120.500 -0.083 0.000 2.312 230 R HA 0.285 4.626 4.340 0.002 0.000 0.311 230 R C -0.333 175.937 176.300 -0.050 0.000 1.004 230 R CA -0.690 55.376 56.100 -0.057 0.000 0.902 230 R CB 1.226 31.474 30.300 -0.086 0.000 1.073 230 R HN 0.745 nan 8.270 nan 0.000 0.457 231 K N 2.037 122.416 120.400 -0.034 0.000 2.472 231 K HA -0.134 4.187 4.320 0.002 0.000 0.280 231 K C -0.165 176.391 176.600 -0.074 0.000 1.028 231 K CA 0.939 57.201 56.287 -0.043 0.000 1.045 231 K CB 0.012 32.493 32.500 -0.031 0.000 0.902 231 K HN 0.734 nan 8.250 nan 0.000 0.478 232 N N 0.343 118.986 118.700 -0.095 0.000 2.984 232 N HA -0.233 4.508 4.740 0.002 0.000 0.227 232 N C -0.830 174.560 175.510 -0.199 0.000 0.903 232 N CA 0.456 53.422 53.050 -0.140 0.000 0.995 232 N CB -0.867 37.548 38.487 -0.120 0.000 1.065 232 N HN 0.608 nan 8.380 nan 0.000 0.585 233 A N 0.151 122.873 122.820 -0.165 0.000 2.366 233 A HA 0.533 4.854 4.320 0.002 0.000 0.249 233 A C 0.182 177.649 177.584 -0.196 0.000 1.084 233 A CA -0.101 51.828 52.037 -0.179 0.000 0.794 233 A CB 0.132 19.056 19.000 -0.126 0.000 1.034 233 A HN 0.164 nan 8.150 nan 0.000 0.491 234 F N 0.525 120.421 119.950 -0.090 0.000 2.553 234 F HA 0.229 4.757 4.527 0.002 0.000 0.356 234 F C 0.989 176.730 175.800 -0.098 0.000 1.142 234 F CA 1.013 58.962 58.000 -0.086 0.000 1.322 234 F CB 0.727 39.691 39.000 -0.060 0.000 1.126 234 F HN 0.387 nan 8.300 nan 0.000 0.599 235 K N 4.657 125.093 120.400 0.059 0.000 2.339 235 K HA 0.616 4.937 4.320 0.002 0.000 0.264 235 K C -1.139 175.416 176.600 -0.075 0.000 0.986 235 K CA -0.362 55.820 56.287 -0.174 0.000 0.866 235 K CB 1.578 33.664 32.500 -0.691 0.000 1.103 235 K HN 0.440 nan 8.250 nan 0.000 0.441 236 I N 3.569 124.236 120.570 0.160 0.000 2.498 236 I HA 0.334 4.505 4.170 0.002 0.000 0.290 236 I C -1.237 175.081 176.117 0.335 0.000 1.032 236 I CA -1.174 60.252 61.300 0.209 0.000 1.073 236 I CB 1.760 39.890 38.000 0.217 0.000 1.251 236 I HN 0.360 nan 8.210 nan 0.000 0.426 237 L N 7.768 129.133 121.223 0.236 0.000 2.356 237 L HA 0.659 5.001 4.340 0.002 0.000 0.277 237 L C -1.150 175.780 176.870 0.100 0.000 0.996 237 L CA -0.465 54.500 54.840 0.209 0.000 0.822 237 L CB 1.855 44.042 42.059 0.213 0.000 1.256 237 L HN 0.324 nan 8.230 nan 0.000 0.413 238 V N 5.976 125.821 119.914 -0.115 0.000 2.347 238 V HA 0.467 4.588 4.120 0.002 0.000 0.280 238 V C -0.212 175.841 176.094 -0.069 0.000 1.021 238 V CA -0.659 61.522 62.300 -0.199 0.000 0.847 238 V CB 1.508 32.866 31.823 -0.775 0.000 0.990 238 V HN 0.553 nan 8.190 nan 0.000 0.444 239 V N 6.769 126.728 119.914 0.075 0.000 2.439 239 V HA 0.486 4.608 4.120 0.002 0.000 0.282 239 V C -0.028 176.173 176.094 0.177 0.000 1.039 239 V CA -0.346 62.044 62.300 0.150 0.000 0.913 239 V CB 1.594 33.494 31.823 0.128 0.000 0.983 239 V HN 0.667 nan 8.190 nan 0.000 0.460 240 I N 4.093 124.816 120.570 0.255 0.000 2.382 240 I HA 0.470 4.642 4.170 0.002 0.000 0.286 240 I C -0.026 176.250 176.117 0.265 0.000 1.002 240 I CA -0.082 61.345 61.300 0.212 0.000 1.135 240 I CB 1.898 40.040 38.000 0.237 0.000 1.288 240 I HN 0.618 nan 8.210 nan 0.000 0.448 241 T N 2.236 116.917 114.554 0.213 0.000 2.876 241 T HA 0.254 4.606 4.350 0.002 0.000 0.289 241 T C -0.090 174.829 174.700 0.365 0.000 1.014 241 T CA -0.382 61.911 62.100 0.321 0.000 0.986 241 T CB 1.768 70.852 68.868 0.360 0.000 1.021 241 T HN 0.683 nan 8.240 nan 0.000 0.458 242 D N 2.068 122.714 120.400 0.410 0.000 2.369 242 D HA 0.415 5.056 4.640 0.002 0.000 0.211 242 D C 0.491 176.984 176.300 0.321 0.000 1.077 242 D CA 0.229 54.471 54.000 0.404 0.000 0.842 242 D CB 0.155 41.199 40.800 0.407 0.000 0.947 242 D HN 0.845 nan 8.370 nan 0.000 0.509 243 G N 0.016 109.044 108.800 0.380 0.000 2.547 243 G HA2 0.278 4.239 3.960 0.002 0.000 0.291 243 G HA3 0.278 4.239 3.960 0.002 0.000 0.291 243 G C -1.267 173.806 174.900 0.288 0.000 1.471 243 G CA -0.833 44.336 45.100 0.115 0.000 0.798 243 G HN 0.186 nan 8.290 nan 0.000 0.504 244 E N 0.425 120.702 120.200 0.127 0.000 2.415 244 E HA 0.157 4.508 4.350 0.002 0.000 0.262 244 E C 0.139 176.933 176.600 0.324 0.000 1.038 244 E CA -0.282 56.275 56.400 0.262 0.000 0.921 244 E CB 1.247 31.034 29.700 0.146 0.000 0.950 244 E HN 0.508 nan 8.360 nan 0.000 0.438 245 K N 2.265 122.881 120.400 0.360 0.000 2.489 245 K HA 0.062 4.383 4.320 0.002 0.000 0.278 245 K C -1.336 175.443 176.600 0.297 0.000 1.000 245 K CA 0.007 56.473 56.287 0.297 0.000 1.012 245 K CB 0.256 32.843 32.500 0.146 0.000 0.903 245 K HN 0.504 nan 8.250 nan 0.000 0.485 246 F N 2.716 122.742 119.950 0.126 0.000 2.604 246 F HA 0.420 4.949 4.527 0.003 0.000 0.316 246 F C 0.370 176.217 175.800 0.077 0.000 1.136 246 F CA 0.287 58.336 58.000 0.081 0.000 0.989 246 F CB 1.816 40.873 39.000 0.096 0.000 1.258 246 F HN 0.713 nan 8.300 nan 0.000 0.451 247 G N 3.290 111.416 108.800 -1.124 0.000 2.195 247 G HA2 -0.219 3.742 3.960 0.002 0.000 0.246 247 G HA3 -0.219 3.742 3.960 0.002 0.000 0.246 247 G C -0.279 174.119 174.900 -0.837 0.000 0.984 247 G CA 0.085 44.656 45.100 -0.881 0.000 0.633 247 G HN 0.802 nan 8.290 nan 0.000 0.525 248 D N 1.300 121.211 120.400 -0.815 0.000 2.312 248 D HA 0.416 5.057 4.640 0.002 0.000 0.252 248 D C -0.181 175.865 176.300 -0.424 0.000 1.150 248 D CA -1.414 52.092 54.000 -0.823 0.000 0.870 248 D CB 1.572 42.093 40.800 -0.464 0.000 1.153 248 D HN 0.149 nan 8.370 nan 0.000 0.457 249 P HA -0.001 nan 4.420 nan 0.000 0.226 249 P C 0.321 177.533 177.300 -0.148 0.000 1.153 249 P CA 0.547 63.545 63.100 -0.170 0.000 0.777 249 P CB 0.402 32.044 31.700 -0.097 0.000 0.794 250 L N -0.436 120.686 121.223 -0.169 0.000 2.325 250 L HA 0.545 4.886 4.340 0.002 0.000 0.279 250 L C 1.124 177.868 176.870 -0.211 0.000 1.054 250 L CA -0.937 53.811 54.840 -0.154 0.000 0.804 250 L CB 1.395 43.373 42.059 -0.135 0.000 1.200 250 L HN -0.102 nan 8.230 nan 0.000 0.436 251 G N 0.067 108.767 108.800 -0.166 0.000 2.502 251 G HA2 0.233 4.194 3.960 0.002 0.000 0.305 251 G HA3 0.233 4.194 3.960 0.002 0.000 0.305 251 G C 0.055 174.846 174.900 -0.182 0.000 1.190 251 G CA -0.219 44.765 45.100 -0.194 0.000 0.933 251 G HN 0.540 nan 8.290 nan 0.000 0.503 252 Y N -0.126 120.168 120.300 -0.010 0.000 2.274 252 Y HA -0.130 4.421 4.550 0.002 0.000 0.290 252 Y C 2.893 178.781 175.900 -0.020 0.000 1.145 252 Y CA 1.711 59.803 58.100 -0.013 0.000 1.203 252 Y CB -0.110 38.348 38.460 -0.003 0.000 0.984 252 Y HN 0.778 nan 8.280 nan 0.000 0.533 253 E N -0.484 119.783 120.200 0.113 0.000 2.333 253 E HA -0.188 4.164 4.350 0.002 0.000 0.198 253 E C 0.713 177.326 176.600 0.022 0.000 1.007 253 E CA 1.467 57.900 56.400 0.055 0.000 0.845 253 E CB -0.247 29.474 29.700 0.035 0.000 0.766 253 E HN 0.404 nan 8.360 nan 0.000 0.507 254 D N 0.795 121.198 120.400 0.004 0.000 2.348 254 D HA -0.038 4.603 4.640 0.002 0.000 0.211 254 D C 1.835 178.129 176.300 -0.010 0.000 0.998 254 D CA 1.138 55.129 54.000 -0.015 0.000 0.873 254 D CB 1.175 41.950 40.800 -0.041 0.000 0.925 254 D HN 0.373 nan 8.370 nan 0.000 0.524 255 V N -2.956 116.965 119.914 0.012 0.000 3.431 255 V HA 0.127 4.248 4.120 0.002 0.000 0.255 255 V C 1.824 177.933 176.094 0.026 0.000 1.403 255 V CA -0.171 62.137 62.300 0.013 0.000 1.101 255 V CB 0.224 32.055 31.823 0.012 0.000 0.891 255 V HN -0.125 nan 8.190 nan 0.000 0.446 256 I N 1.320 121.917 120.570 0.044 0.000 2.286 256 I HA 0.045 4.216 4.170 0.002 0.000 0.245 256 I C 0.069 176.178 176.117 -0.013 0.000 1.104 256 I CA 1.132 62.440 61.300 0.014 0.000 1.397 256 I CB -2.328 35.679 38.000 0.012 0.000 1.072 256 I HN 0.317 nan 8.210 nan 0.000 0.417 257 P HA -0.199 nan 4.420 nan 0.000 0.215 257 P C 1.684 178.969 177.300 -0.025 0.000 1.153 257 P CA 1.470 64.558 63.100 -0.021 0.000 0.853 257 P CB 0.004 31.696 31.700 -0.014 0.000 0.788 258 E N -0.445 119.744 120.200 -0.019 0.000 2.106 258 E HA -0.180 4.171 4.350 0.002 0.000 0.192 258 E C 1.933 178.516 176.600 -0.029 0.000 0.984 258 E CA 1.082 57.469 56.400 -0.021 0.000 0.806 258 E CB -0.500 29.192 29.700 -0.013 0.000 0.750 258 E HN 0.049 nan 8.360 nan 0.000 0.458 259 A N 1.341 124.143 122.820 -0.029 0.000 1.908 259 A HA -0.227 4.094 4.320 0.002 0.000 0.218 259 A C 1.837 179.377 177.584 -0.074 0.000 1.181 259 A CA 1.911 53.920 52.037 -0.046 0.000 0.627 259 A CB -0.542 18.436 19.000 -0.037 0.000 0.818 259 A HN 0.271 nan 8.150 nan 0.000 0.445 260 D N -0.564 119.795 120.400 -0.069 0.000 2.117 260 D HA -0.113 4.528 4.640 0.002 0.000 0.197 260 D C 2.199 178.458 176.300 -0.068 0.000 0.987 260 D CA 1.043 54.997 54.000 -0.078 0.000 0.829 260 D CB -0.340 40.418 40.800 -0.070 0.000 0.961 260 D HN 0.438 nan 8.370 nan 0.000 0.460 261 R N 0.539 121.007 120.500 -0.054 0.000 2.120 261 R HA -0.063 4.278 4.340 0.002 0.000 0.234 261 R C 1.598 177.865 176.300 -0.055 0.000 1.123 261 R CA 0.765 56.837 56.100 -0.047 0.000 0.975 261 R CB -0.005 30.274 30.300 -0.035 0.000 0.866 261 R HN 0.194 nan 8.270 nan 0.000 0.446 262 E N -0.463 119.697 120.200 -0.066 0.000 2.502 262 E HA 0.028 4.379 4.350 0.002 0.000 0.194 262 E C 0.895 177.420 176.600 -0.124 0.000 1.062 262 E CA 0.591 56.942 56.400 -0.081 0.000 0.867 262 E CB 0.598 30.254 29.700 -0.072 0.000 0.888 262 E HN 0.532 nan 8.360 nan 0.000 0.510 263 G N 1.277 110.008 108.800 -0.116 0.000 2.147 263 G HA2 -0.271 3.690 3.960 0.002 0.000 0.244 263 G HA3 -0.271 3.690 3.960 0.002 0.000 0.244 263 G C 0.319 175.118 174.900 -0.168 0.000 1.005 263 G CA 0.324 45.353 45.100 -0.118 0.000 0.713 263 G HN 0.160 nan 8.290 nan 0.000 0.515 264 V N 1.605 121.391 119.914 -0.213 0.000 2.427 264 V HA 0.376 4.497 4.120 0.002 0.000 0.268 264 V C 1.126 177.116 176.094 -0.174 0.000 1.046 264 V CA -0.335 61.803 62.300 -0.270 0.000 0.970 264 V CB 1.028 32.678 31.823 -0.289 0.000 1.001 264 V HN 0.337 nan 8.190 nan 0.000 0.476 265 I N 6.614 127.101 120.570 -0.138 0.000 2.396 265 I HA 0.311 4.482 4.170 0.002 0.000 0.289 265 I C 0.624 176.643 176.117 -0.165 0.000 1.056 265 I CA 0.180 61.382 61.300 -0.163 0.000 1.365 265 I CB 0.309 38.260 38.000 -0.081 0.000 1.407 265 I HN 0.521 nan 8.210 nan 0.000 0.509 266 R N 5.965 126.293 120.500 -0.286 0.000 2.445 266 R HA 0.545 4.886 4.340 0.002 0.000 0.308 266 R C -1.462 174.668 176.300 -0.283 0.000 0.961 266 R CA -0.768 55.223 56.100 -0.182 0.000 0.862 266 R CB 1.552 31.768 30.300 -0.140 0.000 1.144 266 R HN 0.404 nan 8.270 nan 0.000 0.447 267 Y N 0.806 121.156 120.300 0.083 0.000 2.387 267 Y HA 0.524 5.075 4.550 0.002 0.000 0.336 267 Y C -0.072 175.887 175.900 0.099 0.000 1.067 267 Y CA -0.844 57.349 58.100 0.155 0.000 1.114 267 Y CB 2.180 40.761 38.460 0.201 0.000 1.208 267 Y HN 0.219 nan 8.280 nan 0.000 0.458 268 V N 5.053 125.127 119.914 0.267 0.000 2.709 268 V HA 0.582 4.703 4.120 0.002 0.000 0.308 268 V C -1.163 175.044 176.094 0.188 0.000 1.062 268 V CA -0.853 61.532 62.300 0.142 0.000 0.901 268 V CB 1.705 33.529 31.823 0.001 0.000 1.003 268 V HN 0.660 nan 8.190 nan 0.000 0.425 269 I N 6.076 126.705 120.570 0.099 0.000 2.382 269 I HA 0.537 4.708 4.170 0.002 0.000 0.285 269 I C 0.629 176.687 176.117 -0.099 0.000 1.007 269 I CA -0.409 60.915 61.300 0.040 0.000 1.142 269 I CB 1.740 39.725 38.000 -0.024 0.000 1.289 269 I HN 0.716 nan 8.210 nan 0.000 0.453 270 G N 6.117 114.797 108.800 -0.200 0.000 2.329 270 G HA2 0.557 4.519 3.960 0.002 0.000 0.309 270 G HA3 0.557 4.519 3.960 0.002 0.000 0.309 270 G C -0.585 174.284 174.900 -0.050 0.000 1.110 270 G CA -0.284 44.575 45.100 -0.401 0.000 0.923 270 G HN 0.330 nan 8.290 nan 0.000 0.430 271 V N 2.488 122.430 119.914 0.048 0.000 2.435 271 V HA 0.899 5.020 4.120 0.002 0.000 0.290 271 V C 0.932 177.045 176.094 0.032 0.000 1.030 271 V CA 0.722 62.935 62.300 -0.145 0.000 0.881 271 V CB 0.487 31.896 31.823 -0.689 0.000 0.983 271 V HN 1.621 nan 8.190 nan 0.000 0.445 272 G N 4.159 112.958 108.800 -0.001 0.000 2.685 272 G HA2 -0.154 3.807 3.960 0.002 0.000 0.387 272 G HA3 -0.154 3.807 3.960 0.002 0.000 0.387 272 G C 0.063 174.998 174.900 0.058 0.000 1.324 272 G CA 0.027 45.155 45.100 0.047 0.000 0.878 272 G HN 0.606 nan 8.290 nan 0.000 0.527 273 D N 0.057 120.471 120.400 0.024 0.000 2.221 273 D HA -0.003 4.638 4.640 0.002 0.000 0.204 273 D C 2.717 178.968 176.300 -0.080 0.000 0.982 273 D CA 2.156 56.151 54.000 -0.010 0.000 0.857 273 D CB -0.524 40.268 40.800 -0.012 0.000 0.934 273 D HN 0.971 nan 8.370 nan 0.000 0.475 274 A N -0.360 122.348 122.820 -0.187 0.000 2.070 274 A HA -0.133 4.188 4.320 0.002 0.000 0.220 274 A C 1.181 178.380 177.584 -0.641 0.000 1.159 274 A CA 0.867 52.620 52.037 -0.475 0.000 0.656 274 A CB -0.478 18.078 19.000 -0.740 0.000 0.800 274 A HN 0.197 nan 8.150 nan 0.000 0.453 275 F N -1.232 118.733 119.950 0.026 0.000 2.735 275 F HA 0.290 4.818 4.527 0.001 0.000 0.304 275 F C 1.665 177.473 175.800 0.014 0.000 1.119 275 F CA -0.465 57.549 58.000 0.023 0.000 1.280 275 F CB 0.473 39.487 39.000 0.022 0.000 0.994 275 F HN 0.007 nan 8.300 nan 0.000 0.520 276 R N 0.042 120.597 120.500 0.092 0.000 2.173 276 R HA 0.104 4.446 4.340 0.002 0.000 0.208 276 R C 1.083 177.416 176.300 0.056 0.000 1.035 276 R CA 0.441 56.583 56.100 0.071 0.000 1.004 276 R CB -0.412 29.911 30.300 0.038 0.000 0.917 276 R HN 0.329 nan 8.270 nan 0.000 0.462 277 S N 0.680 116.407 115.700 0.045 0.000 2.601 277 S HA 0.090 4.561 4.470 0.002 0.000 0.271 277 S C 1.103 175.736 174.600 0.054 0.000 1.305 277 S CA -0.697 57.526 58.200 0.037 0.000 1.022 277 S CB 2.345 65.557 63.200 0.021 0.000 0.940 277 S HN 0.139 nan 8.310 nan 0.000 0.525 278 E N 1.785 122.009 120.200 0.040 0.000 2.150 278 E HA -0.163 4.188 4.350 0.002 0.000 0.193 278 E C 1.390 178.019 176.600 0.049 0.000 0.985 278 E CA 1.103 57.528 56.400 0.042 0.000 0.814 278 E CB -0.165 29.552 29.700 0.027 0.000 0.752 278 E HN 0.797 nan 8.360 nan 0.000 0.466 279 K N 0.624 121.050 120.400 0.044 0.000 2.097 279 K HA -0.095 4.226 4.320 0.002 0.000 0.206 279 K C 2.400 179.046 176.600 0.076 0.000 1.049 279 K CA 1.507 57.824 56.287 0.049 0.000 0.933 279 K CB -0.295 32.229 32.500 0.039 0.000 0.717 279 K HN 0.112 nan 8.250 nan 0.000 0.442 280 S N 1.614 117.367 115.700 0.089 0.000 2.419 280 S HA -0.113 4.358 4.470 0.002 0.000 0.233 280 S C 1.910 176.662 174.600 0.253 0.000 1.016 280 S CA 0.642 58.930 58.200 0.146 0.000 0.974 280 S CB -0.289 62.963 63.200 0.086 0.000 0.786 280 S HN 0.272 nan 8.310 nan 0.000 0.492 281 R N 0.702 121.308 120.500 0.176 0.000 2.189 281 R HA 0.065 4.406 4.340 0.002 0.000 0.218 281 R C 2.251 178.591 176.300 0.067 0.000 1.074 281 R CA 0.876 57.056 56.100 0.134 0.000 0.991 281 R CB -0.362 29.984 30.300 0.075 0.000 0.883 281 R HN 0.447 nan 8.270 nan 0.000 0.457 282 Q N 1.094 120.933 119.800 0.065 0.000 2.135 282 Q HA -0.209 4.132 4.340 0.002 0.000 0.204 282 Q C 1.825 177.825 176.000 0.000 0.000 0.981 282 Q CA 1.425 57.244 55.803 0.026 0.000 0.856 282 Q CB -0.161 28.600 28.738 0.039 0.000 0.902 282 Q HN 0.527 nan 8.270 nan 0.000 0.425 283 E N 0.448 120.681 120.200 0.055 0.000 2.077 283 E HA -0.149 4.202 4.350 0.002 0.000 0.193 283 E C 2.076 178.592 176.600 -0.140 0.000 0.989 283 E CA 0.592 56.992 56.400 0.001 0.000 0.800 283 E CB -0.011 29.806 29.700 0.195 0.000 0.746 283 E HN 0.303 nan 8.360 nan 0.000 0.452 284 L N 0.938 122.090 121.223 -0.119 0.000 2.042 284 L HA -0.216 4.125 4.340 0.002 0.000 0.210 284 L C 2.255 179.027 176.870 -0.163 0.000 1.076 284 L CA 1.071 55.791 54.840 -0.201 0.000 0.749 284 L CB -0.689 41.229 42.059 -0.235 0.000 0.893 284 L HN 0.173 nan 8.230 nan 0.000 0.432 285 N N -0.481 118.147 118.700 -0.119 0.000 2.166 285 N HA -0.140 4.601 4.740 0.002 0.000 0.186 285 N C 1.857 177.279 175.510 -0.147 0.000 1.019 285 N CA 1.723 54.708 53.050 -0.109 0.000 0.856 285 N CB -0.627 37.817 38.487 -0.071 0.000 0.993 285 N HN 0.269 nan 8.380 nan 0.000 0.426 286 T N 1.564 116.006 114.554 -0.188 0.000 2.746 286 T HA 0.032 4.383 4.350 0.002 0.000 0.267 286 T C 2.085 176.587 174.700 -0.331 0.000 1.039 286 T CA 0.677 62.627 62.100 -0.250 0.000 1.142 286 T CB -0.128 68.560 68.868 -0.300 0.000 0.866 286 T HN 0.172 nan 8.240 nan 0.000 0.444 287 I N 1.071 121.400 120.570 -0.402 0.000 2.202 287 I HA -0.009 4.163 4.170 0.002 0.000 0.242 287 I C 1.570 177.574 176.117 -0.189 0.000 1.091 287 I CA 0.188 61.305 61.300 -0.305 0.000 1.368 287 I CB -0.437 37.410 38.000 -0.256 0.000 1.058 287 I HN 0.134 nan 8.210 nan 0.000 0.410 288 A N 0.549 123.265 122.820 -0.173 0.000 2.386 288 A HA 0.289 4.610 4.320 0.002 0.000 0.248 288 A C 0.550 177.975 177.584 -0.265 0.000 1.082 288 A CA -0.174 51.759 52.037 -0.174 0.000 0.789 288 A CB 0.139 19.077 19.000 -0.103 0.000 1.025 288 A HN 0.220 nan 8.150 nan 0.000 0.490 289 S N 0.688 116.119 115.700 -0.448 0.000 2.573 289 S HA 0.122 4.593 4.470 0.002 0.000 0.277 289 S C 0.419 174.668 174.600 -0.584 0.000 1.346 289 S CA -0.022 57.810 58.200 -0.613 0.000 1.034 289 S CB 0.256 62.875 63.200 -0.968 0.000 0.879 289 S HN 0.588 nan 8.310 nan 0.000 0.528 290 K N 2.399 122.585 120.400 -0.357 0.000 2.237 290 K HA 0.292 4.613 4.320 0.002 0.000 0.270 290 K C -2.335 174.224 176.600 -0.069 0.000 1.015 290 K CA -1.453 54.734 56.287 -0.167 0.000 0.949 290 K CB 0.098 32.531 32.500 -0.112 0.000 0.976 290 K HN 0.353 nan 8.250 nan 0.000 0.472 291 P HA 0.114 nan 4.420 nan 0.000 0.279 291 P C -2.327 175.037 177.300 0.106 0.000 1.239 291 P CA -1.688 61.440 63.100 0.046 0.000 0.789 291 P CB 0.563 32.279 31.700 0.027 0.000 0.933 292 P HA -0.134 nan 4.420 nan 0.000 0.218 292 P C 1.233 178.515 177.300 -0.029 0.000 1.149 292 P CA 1.387 64.485 63.100 -0.002 0.000 0.817 292 P CB -0.042 31.632 31.700 -0.044 0.000 0.785 293 R N 0.048 120.519 120.500 -0.048 0.000 2.200 293 R HA -0.091 4.250 4.340 0.002 0.000 0.234 293 R C 0.670 176.875 176.300 -0.159 0.000 1.127 293 R CA 1.176 57.218 56.100 -0.097 0.000 0.989 293 R CB -1.616 28.639 30.300 -0.074 0.000 0.869 293 R HN 0.232 nan 8.270 nan 0.000 0.459 294 D N -0.202 120.105 120.400 -0.155 0.000 2.350 294 D HA 0.029 4.670 4.640 0.002 0.000 0.213 294 D C 1.051 177.043 176.300 -0.513 0.000 1.031 294 D CA 0.520 54.329 54.000 -0.319 0.000 0.861 294 D CB 0.110 40.702 40.800 -0.347 0.000 0.926 294 D HN 0.456 nan 8.370 nan 0.000 0.520 295 H N -1.029 117.958 119.070 -0.138 0.000 3.360 295 H HA 0.244 4.801 4.556 0.002 0.000 0.262 295 H C 0.032 175.322 175.328 -0.062 0.000 1.149 295 H CA 0.090 56.075 56.048 -0.104 0.000 1.181 295 H CB 1.795 31.369 29.762 -0.313 0.000 1.564 295 H HN -0.113 nan 8.280 nan 0.000 0.565 296 V N 2.180 122.029 119.914 -0.110 0.000 2.427 296 V HA 0.250 4.372 4.120 0.002 0.000 0.286 296 V C -0.599 175.318 176.094 -0.294 0.000 1.034 296 V CA -0.378 61.859 62.300 -0.105 0.000 0.893 296 V CB 1.381 33.147 31.823 -0.096 0.000 0.982 296 V HN 0.018 nan 8.190 nan 0.000 0.452 297 F N 2.847 122.795 119.950 -0.004 0.000 2.520 297 F HA 0.577 5.105 4.527 0.001 0.000 0.322 297 F C 0.110 175.869 175.800 -0.069 0.000 1.103 297 F CA -0.497 57.489 58.000 -0.024 0.000 0.926 297 F CB 1.838 40.829 39.000 -0.014 0.000 1.154 297 F HN 0.325 nan 8.300 nan 0.000 0.453 298 Q N 3.925 123.788 119.800 0.105 0.000 2.325 298 Q HA 0.607 4.948 4.340 0.002 0.000 0.270 298 Q C -1.744 174.278 176.000 0.038 0.000 1.020 298 Q CA -0.705 55.123 55.803 0.041 0.000 0.785 298 Q CB 2.173 30.932 28.738 0.034 0.000 1.259 298 Q HN 0.706 nan 8.270 nan 0.000 0.452 299 V N 2.093 121.998 119.914 -0.014 0.000 2.680 299 V HA 0.544 4.665 4.120 0.002 0.000 0.309 299 V C 0.243 176.306 176.094 -0.051 0.000 1.052 299 V CA -0.783 61.488 62.300 -0.049 0.000 0.908 299 V CB 1.871 33.617 31.823 -0.129 0.000 1.001 299 V HN 0.675 nan 8.190 nan 0.000 0.431 300 N N 2.612 121.296 118.700 -0.027 0.000 2.457 300 N HA 0.036 4.777 4.740 0.002 0.000 0.180 300 N C 0.081 175.585 175.510 -0.011 0.000 1.050 300 N CA 1.300 54.349 53.050 -0.002 0.000 0.906 300 N CB -0.449 38.045 38.487 0.011 0.000 0.968 300 N HN 1.039 nan 8.380 nan 0.000 0.445 301 N N -2.576 116.094 118.700 -0.049 0.000 3.185 301 N HA 0.146 4.887 4.740 0.002 0.000 0.238 301 N C -0.368 175.095 175.510 -0.078 0.000 1.451 301 N CA -0.691 52.354 53.050 -0.008 0.000 0.888 301 N CB -0.081 38.458 38.487 0.085 0.000 1.413 301 N HN -0.304 nan 8.380 nan 0.000 0.511 302 F N 0.067 120.029 119.950 0.020 0.000 2.234 302 F HA 0.063 4.590 4.527 0.001 0.000 0.299 302 F C 1.845 177.623 175.800 -0.036 0.000 1.087 302 F CA 1.015 59.002 58.000 -0.021 0.000 1.340 302 F CB -0.212 38.792 39.000 0.008 0.000 1.031 302 F HN 0.604 nan 8.300 nan 0.000 0.500 303 E N 0.292 120.592 120.200 0.167 0.000 2.171 303 E HA -0.199 4.152 4.350 0.002 0.000 0.197 303 E C 2.149 178.766 176.600 0.030 0.000 0.997 303 E CA 1.223 57.678 56.400 0.091 0.000 0.810 303 E CB -0.428 29.339 29.700 0.112 0.000 0.738 303 E HN 0.356 nan 8.360 nan 0.000 0.467 304 A N 0.216 123.032 122.820 -0.008 0.000 2.208 304 A HA 0.047 4.369 4.320 0.002 0.000 0.209 304 A C 1.897 179.422 177.584 -0.099 0.000 1.161 304 A CA 0.188 52.202 52.037 -0.039 0.000 0.782 304 A CB -0.346 18.633 19.000 -0.035 0.000 0.816 304 A HN 0.170 nan 8.150 nan 0.000 0.477 305 L N 0.001 121.115 121.223 -0.183 0.000 2.079 305 L HA -0.269 4.072 4.340 0.002 0.000 0.210 305 L C 2.596 179.389 176.870 -0.129 0.000 1.081 305 L CA 2.003 56.607 54.840 -0.393 0.000 0.752 305 L CB -0.368 41.278 42.059 -0.690 0.000 0.896 305 L HN 0.612 nan 8.230 nan 0.000 0.433 306 K N -0.334 120.084 120.400 0.030 0.000 2.209 306 K HA -0.148 4.174 4.320 0.002 0.000 0.204 306 K C 1.766 178.414 176.600 0.080 0.000 1.048 306 K CA 1.672 58.034 56.287 0.125 0.000 0.940 306 K CB -0.825 31.724 32.500 0.082 0.000 0.729 306 K HN 0.331 nan 8.250 nan 0.000 0.451 307 T N 0.007 114.579 114.554 0.030 0.000 3.007 307 T HA -0.062 4.289 4.350 0.002 0.000 0.270 307 T C 1.690 176.415 174.700 0.041 0.000 1.107 307 T CA 0.903 63.021 62.100 0.030 0.000 1.118 307 T CB -0.652 68.227 68.868 0.018 0.000 0.889 307 T HN 0.572 nan 8.240 nan 0.000 0.506 308 I N -2.518 118.074 120.570 0.037 0.000 3.976 308 I HA 0.366 4.538 4.170 0.002 0.000 0.337 308 I C 1.982 178.114 176.117 0.024 0.000 1.359 308 I CA -0.598 60.712 61.300 0.016 0.000 1.098 308 I CB -0.176 37.759 38.000 -0.108 0.000 1.027 308 I HN 0.004 nan 8.210 nan 0.000 0.394 309 Q N 1.585 121.445 119.800 0.101 0.000 2.084 309 Q HA -0.193 4.148 4.340 0.002 0.000 0.202 309 Q C 2.003 177.986 176.000 -0.029 0.000 0.978 309 Q CA 2.076 57.901 55.803 0.037 0.000 0.844 309 Q CB -0.264 28.484 28.738 0.017 0.000 0.898 309 Q HN 0.687 nan 8.270 nan 0.000 0.426 310 N N 0.191 118.886 118.700 -0.008 0.000 2.216 310 N HA -0.171 4.570 4.740 0.002 0.000 0.183 310 N C 1.674 177.184 175.510 0.001 0.000 1.017 310 N CA 0.837 53.875 53.050 -0.019 0.000 0.861 310 N CB 0.191 38.669 38.487 -0.016 0.000 0.986 310 N HN 0.329 nan 8.380 nan 0.000 0.428 311 Q N 0.420 120.245 119.800 0.041 0.000 2.084 311 Q HA -0.154 4.188 4.340 0.002 0.000 0.202 311 Q C 2.157 178.217 176.000 0.100 0.000 0.978 311 Q CA 1.063 56.931 55.803 0.107 0.000 0.844 311 Q CB -0.096 28.785 28.738 0.238 0.000 0.898 311 Q HN 0.290 nan 8.270 nan 0.000 0.426 312 L N 1.057 122.265 121.223 -0.025 0.000 2.056 312 L HA -0.161 4.180 4.340 0.002 0.000 0.207 312 L C 2.417 179.234 176.870 -0.088 0.000 1.078 312 L CA 1.708 56.467 54.840 -0.134 0.000 0.749 312 L CB -0.454 41.405 42.059 -0.334 0.000 0.901 312 L HN 0.061 nan 8.230 nan 0.000 0.433 313 R N -0.549 119.923 120.500 -0.046 0.000 2.083 313 R HA -0.182 4.159 4.340 0.002 0.000 0.237 313 R C 2.060 178.394 176.300 0.057 0.000 1.137 313 R CA 1.820 57.926 56.100 0.009 0.000 0.951 313 R CB -0.279 30.002 30.300 -0.033 0.000 0.851 313 R HN 0.445 nan 8.270 nan 0.000 0.434 314 E N 0.798 121.008 120.200 0.017 0.000 2.077 314 E HA -0.175 4.176 4.350 0.002 0.000 0.193 314 E C 1.981 178.622 176.600 0.068 0.000 0.989 314 E CA 1.186 57.612 56.400 0.043 0.000 0.800 314 E CB -0.086 29.624 29.700 0.016 0.000 0.746 314 E HN 0.422 nan 8.360 nan 0.000 0.452 315 K N 0.426 120.842 120.400 0.027 0.000 2.063 315 K HA -0.097 4.224 4.320 0.002 0.000 0.208 315 K C 2.301 178.899 176.600 -0.004 0.000 1.048 315 K CA 1.111 57.402 56.287 0.005 0.000 0.928 315 K CB -0.146 32.330 32.500 -0.041 0.000 0.713 315 K HN 0.111 nan 8.250 nan 0.000 0.442 316 I N -0.317 120.225 120.570 -0.047 0.000 2.333 316 I HA -0.204 3.967 4.170 0.002 0.000 0.246 316 I C 2.001 178.137 176.117 0.032 0.000 1.106 316 I CA 0.751 62.041 61.300 -0.017 0.000 1.411 316 I CB -0.163 37.826 38.000 -0.017 0.000 1.082 316 I HN 0.018 nan 8.210 nan 0.000 0.420 317 F N 0.852 120.779 119.950 -0.039 0.000 2.192 317 F HA -0.277 4.251 4.527 0.002 0.000 0.301 317 F C 2.167 177.945 175.800 -0.037 0.000 1.079 317 F CA 1.400 59.388 58.000 -0.021 0.000 1.303 317 F CB -0.211 38.786 39.000 -0.005 0.000 1.024 317 F HN 0.128 nan 8.300 nan 0.000 0.494 318 c N -0.493 118.174 118.600 0.112 0.000 2.688 318 c HA 0.244 4.815 4.570 0.002 0.000 0.297 318 c C 2.460 176.513 174.090 -0.062 0.000 1.308 318 c CA -0.745 55.607 56.329 0.038 0.000 1.726 318 c CB -1.820 40.730 42.510 0.067 0.000 1.982 318 c HN 0.394 nan 8.230 nan 0.000 0.604 319 I N 1.484 121.951 120.570 -0.171 0.000 2.315 319 I HA -0.165 4.006 4.170 0.002 0.000 0.251 319 I C 2.354 178.248 176.117 -0.372 0.000 1.125 319 I CA 1.917 63.035 61.300 -0.304 0.000 1.392 319 I CB -0.025 37.655 38.000 -0.534 0.000 1.065 319 I HN 0.542 nan 8.210 nan 0.000 0.424 320 G N -0.922 107.685 108.800 -0.321 0.000 3.233 320 G HA2 0.233 4.194 3.960 0.002 0.000 0.234 320 G HA3 0.233 4.194 3.960 0.002 0.000 0.234 320 G C 0.162 175.089 174.900 0.044 0.000 1.137 320 G CA 0.085 45.173 45.100 -0.020 0.000 0.763 320 G HN 0.349 nan 8.290 nan 0.000 0.549 321 S N 0.000 115.701 115.700 0.002 0.000 2.498 321 S HA 0.000 4.471 4.470 0.002 0.000 0.327 321 S CA 0.000 58.218 58.200 0.029 0.000 1.107 321 S CB 0.000 63.224 63.200 0.040 0.000 0.593 321 S HN 0.000 nan 8.310 nan 0.000 0.517