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 1v7p_1_C DATA FIRST_RESID 143 DATA SEQUENCE LIDVVVVCDE SNSIYPWDAV KNFLEKFVQG LDIGPTKTQV GLIQYANNPR DATA SEQUENCE VVFNLNTYKT KEEMIVATSQ TSQYGGDLTN TFGAIQYARK YAYSAASGGR DATA SEQUENCE RSATKVMVVV TDGESHDGSM LKAVIDQCNH DNILRFGIAV LGYLNRNALD DATA SEQUENCE TKNLIKEIKA IASIPTERYF FNVSDEAALL EKAGTLGEQI FSI 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 143 L HA 0.000 nan 4.340 nan 0.000 0.249 143 L C 0.000 176.896 176.870 0.043 0.000 1.165 143 L CA 0.000 54.856 54.840 0.027 0.000 0.813 143 L CB 0.000 42.077 42.059 0.031 0.000 0.961 144 I N 1.966 122.571 120.570 0.058 0.000 2.478 144 I HA 0.403 4.573 4.170 0.000 0.000 0.287 144 I C -1.135 175.050 176.117 0.112 0.000 1.042 144 I CA -0.513 60.840 61.300 0.088 0.000 1.067 144 I CB 2.218 40.271 38.000 0.087 0.000 1.233 144 I HN 0.468 nan 8.210 nan 0.000 0.431 145 D N 6.463 126.959 120.400 0.159 0.000 2.373 145 D HA 0.347 4.987 4.640 0.000 0.000 0.227 145 D C -0.494 175.961 176.300 0.258 0.000 1.091 145 D CA -0.082 54.034 54.000 0.194 0.000 0.840 145 D CB 2.375 43.330 40.800 0.259 0.000 1.060 145 D HN 0.039 nan 8.370 nan 0.000 0.502 146 V N 2.731 122.755 119.914 0.184 0.000 2.398 146 V HA 0.391 4.511 4.120 0.000 0.000 0.286 146 V C 0.239 176.408 176.094 0.125 0.000 1.026 146 V CA -0.760 61.667 62.300 0.211 0.000 0.868 146 V CB 2.044 33.990 31.823 0.205 0.000 0.982 146 V HN 0.205 nan 8.190 nan 0.000 0.443 147 V N 5.555 125.536 119.914 0.112 0.000 2.407 147 V HA 0.401 4.521 4.120 0.000 0.000 0.291 147 V C -0.171 175.963 176.094 0.068 0.000 1.018 147 V CA -0.610 61.672 62.300 -0.029 0.000 0.842 147 V CB 2.001 33.643 31.823 -0.302 0.000 0.996 147 V HN 0.620 nan 8.190 nan 0.000 0.426 148 V N 5.829 125.769 119.914 0.043 0.000 2.432 148 V HA 0.373 4.493 4.120 0.000 0.000 0.275 148 V C 0.002 176.125 176.094 0.048 0.000 1.043 148 V CA -0.402 61.932 62.300 0.057 0.000 0.925 148 V CB 1.766 33.623 31.823 0.057 0.000 0.985 148 V HN 0.603 nan 8.190 nan 0.000 0.466 149 V N 4.879 124.850 119.914 0.094 0.000 2.304 149 V HA 0.269 4.389 4.120 0.000 0.000 0.278 149 V C -0.111 176.127 176.094 0.239 0.000 1.018 149 V CA -0.375 62.012 62.300 0.145 0.000 0.814 149 V CB 1.209 33.083 31.823 0.084 0.000 1.021 149 V HN 0.987 nan 8.190 nan 0.000 0.440 150 C N 4.729 124.168 119.300 0.233 0.000 2.303 150 C HA 0.461 4.921 4.460 0.000 0.000 0.326 150 C C 0.207 175.199 174.990 0.003 0.000 1.285 150 C CA -0.721 58.394 59.018 0.163 0.000 1.675 150 C CB 0.608 28.425 27.740 0.129 0.000 2.289 150 C HN 0.899 nan 8.230 nan 0.000 0.512 151 D N 3.139 123.420 120.400 -0.197 0.000 2.458 151 D HA 0.043 4.683 4.640 0.000 0.000 0.243 151 D C 0.692 176.866 176.300 -0.210 0.000 1.146 151 D CA 0.598 54.236 54.000 -0.602 0.000 0.877 151 D CB 0.760 41.356 40.800 -0.340 0.000 1.176 151 D HN 0.836 nan 8.370 nan 0.000 0.461 152 E N 0.988 121.011 120.200 -0.296 0.000 2.812 152 E HA 0.118 4.468 4.350 0.000 0.000 0.211 152 E C 0.008 176.483 176.600 -0.209 0.000 0.986 152 E CA -0.665 55.621 56.400 -0.189 0.000 1.119 152 E CB -0.041 29.464 29.700 -0.326 0.000 1.046 152 E HN 0.276 nan 8.360 nan 0.000 0.474 153 S N 0.582 116.162 115.700 -0.200 0.000 2.572 153 S HA 0.032 4.502 4.470 0.000 0.000 0.267 153 S C 0.965 175.485 174.600 -0.134 0.000 1.361 153 S CA -0.256 57.844 58.200 -0.167 0.000 1.009 153 S CB 0.596 63.693 63.200 -0.172 0.000 0.888 153 S HN 0.172 nan 8.310 nan 0.000 0.553 154 N N 1.670 120.288 118.700 -0.137 0.000 2.205 154 N HA -0.130 4.610 4.740 0.000 0.000 0.186 154 N C 1.998 177.423 175.510 -0.141 0.000 1.015 154 N CA 1.555 54.534 53.050 -0.118 0.000 0.862 154 N CB -0.936 37.482 38.487 -0.115 0.000 0.986 154 N HN 0.872 nan 8.380 nan 0.000 0.429 155 S N 0.315 115.847 115.700 -0.280 0.000 2.447 155 S HA -0.015 4.455 4.470 0.000 0.000 0.233 155 S C 0.988 175.530 174.600 -0.095 0.000 1.006 155 S CA 0.116 58.036 58.200 -0.467 0.000 0.957 155 S CB -0.438 62.177 63.200 -0.976 0.000 0.773 155 S HN 0.200 nan 8.310 nan 0.000 0.507 156 I N 1.941 122.511 120.570 -0.000 0.000 2.533 156 I HA 0.276 4.446 4.170 0.000 0.000 0.284 156 I C -0.414 175.859 176.117 0.260 0.000 1.109 156 I CA -0.012 61.368 61.300 0.134 0.000 1.412 156 I CB 0.183 38.283 38.000 0.167 0.000 1.396 156 I HN 0.330 nan 8.210 nan 0.000 0.543 157 Y N 9.116 129.481 120.300 0.108 0.000 2.424 157 Y HA 0.404 4.954 4.550 0.000 0.000 0.323 157 Y C -2.856 173.093 175.900 0.082 0.000 1.174 157 Y CA -1.740 56.427 58.100 0.111 0.000 1.060 157 Y CB 1.991 40.509 38.460 0.096 0.000 1.314 157 Y HN 0.332 nan 8.280 nan 0.000 0.439 158 P HA 0.050 nan 4.420 nan 0.000 0.286 158 P C 0.492 177.685 177.300 -0.178 0.000 1.261 158 P CA -0.321 62.307 63.100 -0.786 0.000 0.821 158 P CB 1.437 32.621 31.700 -0.860 0.000 1.013 159 W N 2.745 123.923 121.300 -0.204 0.000 2.350 159 W HA -0.169 4.491 4.660 -0.000 0.000 0.289 159 W C 0.506 176.979 176.519 -0.078 0.000 1.215 159 W CA 1.417 58.707 57.345 -0.091 0.000 1.236 159 W CB -0.216 29.220 29.460 -0.040 0.000 1.130 159 W HN 0.342 nan 8.180 nan 0.000 0.541 160 D N 0.521 120.864 120.400 -0.095 0.000 2.182 160 D HA -0.171 4.469 4.640 0.000 0.000 0.201 160 D C 2.325 178.493 176.300 -0.220 0.000 0.986 160 D CA 1.850 55.755 54.000 -0.157 0.000 0.847 160 D CB -0.655 40.094 40.800 -0.085 0.000 0.942 160 D HN 0.180 nan 8.370 nan 0.000 0.467 161 A N 0.201 122.893 122.820 -0.214 0.000 1.933 161 A HA -0.123 4.197 4.320 0.000 0.000 0.218 161 A C 2.482 179.937 177.584 -0.215 0.000 1.175 161 A CA 1.104 53.036 52.037 -0.176 0.000 0.628 161 A CB -0.563 18.349 19.000 -0.147 0.000 0.814 161 A HN 0.162 nan 8.150 nan 0.000 0.444 162 V N 0.170 119.851 119.914 -0.389 0.000 2.379 162 V HA -0.233 3.887 4.120 0.000 0.000 0.245 162 V C 2.405 178.252 176.094 -0.411 0.000 1.044 162 V CA 2.179 64.197 62.300 -0.471 0.000 1.036 162 V CB -0.637 30.640 31.823 -0.910 0.000 0.664 162 V HN 0.517 nan 8.190 nan 0.000 0.453 163 K N 0.255 120.297 120.400 -0.597 0.000 2.097 163 K HA -0.178 4.142 4.320 0.000 0.000 0.206 163 K C 2.040 178.538 176.600 -0.170 0.000 1.049 163 K CA 1.557 57.630 56.287 -0.356 0.000 0.933 163 K CB -0.331 31.987 32.500 -0.303 0.000 0.717 163 K HN 0.431 nan 8.250 nan 0.000 0.442 164 N N 0.862 119.479 118.700 -0.139 0.000 2.120 164 N HA -0.175 4.565 4.740 0.000 0.000 0.188 164 N C 1.605 177.093 175.510 -0.037 0.000 1.024 164 N CA 1.031 54.037 53.050 -0.074 0.000 0.852 164 N CB -0.428 38.024 38.487 -0.058 0.000 1.003 164 N HN 0.153 nan 8.380 nan 0.000 0.424 165 F N 1.752 121.609 119.950 -0.155 0.000 2.102 165 F HA -0.045 4.482 4.527 0.000 0.000 0.298 165 F C 2.013 177.772 175.800 -0.068 0.000 1.105 165 F CA 1.055 58.979 58.000 -0.127 0.000 1.239 165 F CB -0.428 38.464 39.000 -0.181 0.000 0.991 165 F HN -0.076 nan 8.300 nan 0.000 0.474 166 L N 0.313 121.391 121.223 -0.242 0.000 2.017 166 L HA -0.214 4.126 4.340 0.000 0.000 0.208 166 L C 2.600 179.375 176.870 -0.158 0.000 1.073 166 L CA 2.016 56.712 54.840 -0.241 0.000 0.745 166 L CB -0.974 41.051 42.059 -0.056 0.000 0.894 166 L HN 0.294 nan 8.230 nan 0.000 0.432 167 E N 0.706 120.829 120.200 -0.127 0.000 2.051 167 E HA -0.306 4.044 4.350 0.000 0.000 0.192 167 E C 2.171 178.692 176.600 -0.132 0.000 0.991 167 E CA 1.524 57.857 56.400 -0.111 0.000 0.799 167 E CB 0.092 29.737 29.700 -0.092 0.000 0.748 167 E HN 0.128 nan 8.360 nan 0.000 0.449 168 K N 0.160 120.476 120.400 -0.141 0.000 2.097 168 K HA -0.160 4.160 4.320 0.000 0.000 0.206 168 K C 1.823 178.334 176.600 -0.148 0.000 1.049 168 K CA 1.343 57.553 56.287 -0.129 0.000 0.933 168 K CB -0.690 31.753 32.500 -0.096 0.000 0.717 168 K HN 0.217 nan 8.250 nan 0.000 0.442 169 F N 0.468 120.159 119.950 -0.432 0.000 2.046 169 F HA -0.165 4.363 4.527 0.000 0.000 0.297 169 F C 1.772 177.409 175.800 -0.271 0.000 1.123 169 F CA 1.556 59.283 58.000 -0.454 0.000 1.199 169 F CB -0.768 37.780 39.000 -0.753 0.000 0.972 169 F HN -0.136 nan 8.300 nan 0.000 0.474 170 V N 0.471 120.139 119.914 -0.411 0.000 2.392 170 V HA -0.322 3.798 4.120 0.000 0.000 0.249 170 V C 2.384 178.293 176.094 -0.309 0.000 1.059 170 V CA 2.069 64.117 62.300 -0.419 0.000 1.051 170 V CB -0.944 30.760 31.823 -0.199 0.000 0.658 170 V HN 0.407 nan 8.190 nan 0.000 0.455 171 Q N 1.144 120.807 119.800 -0.228 0.000 2.096 171 Q HA -0.123 4.217 4.340 0.000 0.000 0.204 171 Q C 2.081 177.975 176.000 -0.176 0.000 0.982 171 Q CA 2.060 57.760 55.803 -0.171 0.000 0.850 171 Q CB -0.816 27.843 28.738 -0.132 0.000 0.901 171 Q HN 0.577 nan 8.270 nan 0.000 0.422 172 G N -0.760 107.917 108.800 -0.205 0.000 2.848 172 G HA2 0.154 4.114 3.960 0.000 0.000 0.208 172 G HA3 0.154 4.114 3.960 0.000 0.000 0.208 172 G C -0.014 174.764 174.900 -0.202 0.000 1.152 172 G CA -0.146 44.845 45.100 -0.181 0.000 0.789 172 G HN 0.231 nan 8.290 nan 0.000 0.531 173 L N 0.007 121.076 121.223 -0.257 0.000 2.360 173 L HA 0.340 4.680 4.340 0.000 0.000 0.271 173 L C -0.401 176.395 176.870 -0.124 0.000 1.057 173 L CA -0.971 53.741 54.840 -0.213 0.000 0.803 173 L CB 1.665 43.523 42.059 -0.335 0.000 1.207 173 L HN -0.139 nan 8.230 nan 0.000 0.445 174 D N 2.788 123.159 120.400 -0.049 0.000 2.558 174 D HA 0.177 4.817 4.640 0.000 0.000 0.221 174 D C 0.043 176.331 176.300 -0.020 0.000 1.143 174 D CA -0.376 53.614 54.000 -0.016 0.000 1.010 174 D CB 0.095 40.927 40.800 0.054 0.000 1.068 174 D HN 0.089 nan 8.370 nan 0.000 0.511 175 I N 1.688 122.229 120.570 -0.048 0.000 2.692 175 I HA 0.445 4.615 4.170 0.000 0.000 0.284 175 I C 1.281 177.389 176.117 -0.015 0.000 1.159 175 I CA 0.210 61.487 61.300 -0.038 0.000 1.423 175 I CB 0.459 38.425 38.000 -0.057 0.000 1.380 175 I HN 0.452 nan 8.210 nan 0.000 0.580 176 G N 7.115 115.914 108.800 -0.001 0.000 2.386 176 G HA2 0.232 4.192 3.960 0.000 0.000 0.302 176 G HA3 0.232 4.192 3.960 0.000 0.000 0.302 176 G C -2.484 172.425 174.900 0.015 0.000 1.629 176 G CA -0.532 44.572 45.100 0.006 0.000 0.917 176 G HN 0.334 nan 8.290 nan 0.000 0.676 177 P HA -0.051 nan 4.420 nan 0.000 0.228 177 P C 1.306 178.619 177.300 0.021 0.000 1.151 177 P CA 1.910 65.021 63.100 0.020 0.000 0.770 177 P CB 0.213 31.922 31.700 0.014 0.000 0.786 178 T N -5.816 108.749 114.554 0.018 0.000 3.084 178 T HA 0.335 4.685 4.350 0.000 0.000 0.270 178 T C 0.895 175.608 174.700 0.021 0.000 1.008 178 T CA -0.179 61.932 62.100 0.018 0.000 0.900 178 T CB 0.412 69.289 68.868 0.014 0.000 1.084 178 T HN -0.087 nan 8.240 nan 0.000 0.538 179 K N 1.369 121.783 120.400 0.023 0.000 3.794 179 K HA 0.561 4.881 4.320 0.000 0.000 0.302 179 K C -0.498 176.121 176.600 0.032 0.000 0.990 179 K CA -0.253 56.050 56.287 0.027 0.000 1.564 179 K CB 0.420 32.935 32.500 0.026 0.000 3.353 179 K HN 0.041 nan 8.250 nan 0.000 1.009 180 T N 1.641 116.211 114.554 0.027 0.000 2.799 180 T HA 0.430 4.780 4.350 0.000 0.000 0.286 180 T C -0.845 173.870 174.700 0.025 0.000 0.973 180 T CA -0.418 61.699 62.100 0.028 0.000 1.035 180 T CB 1.190 70.063 68.868 0.009 0.000 0.932 180 T HN 0.167 nan 8.240 nan 0.000 0.469 181 Q N 1.578 121.407 119.800 0.049 0.000 2.345 181 Q HA 0.710 5.050 4.340 0.000 0.000 0.268 181 Q C -1.225 174.825 176.000 0.084 0.000 1.054 181 Q CA -0.900 54.941 55.803 0.064 0.000 0.835 181 Q CB 2.429 31.210 28.738 0.072 0.000 1.339 181 Q HN 0.392 nan 8.270 nan 0.000 0.447 182 V N 0.678 120.669 119.914 0.127 0.000 2.656 182 V HA 0.764 4.884 4.120 0.000 0.000 0.307 182 V C -0.101 176.167 176.094 0.291 0.000 1.051 182 V CA -0.713 61.694 62.300 0.178 0.000 0.893 182 V CB 1.963 33.894 31.823 0.180 0.000 0.999 182 V HN 0.870 nan 8.190 nan 0.000 0.426 183 G N 2.635 111.501 108.800 0.111 0.000 2.481 183 G HA2 0.725 4.685 3.960 0.000 0.000 0.315 183 G HA3 0.725 4.685 3.960 0.000 0.000 0.315 183 G C -1.933 172.774 174.900 -0.323 0.000 1.231 183 G CA -0.642 44.430 45.100 -0.047 0.000 0.968 183 G HN 0.604 nan 8.290 nan 0.000 0.482 184 L N 1.357 122.131 121.223 -0.748 0.000 2.409 184 L HA 0.756 5.096 4.340 0.000 0.000 0.272 184 L C -1.055 175.614 176.870 -0.335 0.000 0.980 184 L CA -0.751 53.723 54.840 -0.610 0.000 0.826 184 L CB 1.561 43.037 42.059 -0.972 0.000 1.268 184 L HN 0.453 nan 8.230 nan 0.000 0.407 185 I N 4.255 124.749 120.570 -0.126 0.000 2.498 185 I HA 0.448 4.619 4.170 0.000 0.000 0.290 185 I C -0.611 175.533 176.117 0.045 0.000 1.032 185 I CA -0.501 60.788 61.300 -0.018 0.000 1.073 185 I CB 2.098 40.140 38.000 0.070 0.000 1.251 185 I HN 0.606 nan 8.210 nan 0.000 0.426 186 Q N 5.262 125.075 119.800 0.022 0.000 2.348 186 Q HA 0.621 4.961 4.340 0.000 0.000 0.271 186 Q C -1.655 174.391 176.000 0.078 0.000 1.067 186 Q CA -0.814 55.014 55.803 0.042 0.000 0.839 186 Q CB 3.090 31.798 28.738 -0.050 0.000 1.354 186 Q HN 0.572 nan 8.270 nan 0.000 0.447 187 Y N -1.315 118.955 120.300 -0.050 0.000 2.638 187 Y HA 0.857 5.407 4.550 0.000 0.000 0.335 187 Y C -1.166 174.711 175.900 -0.038 0.000 1.155 187 Y CA -0.517 57.550 58.100 -0.055 0.000 1.046 187 Y CB 0.715 39.151 38.460 -0.040 0.000 1.303 187 Y HN 0.650 nan 8.280 nan 0.000 0.460 188 A N 1.391 124.219 122.820 0.013 0.000 1.667 188 A HA 0.240 4.561 4.320 0.000 0.000 0.162 188 A C 0.333 177.981 177.584 0.108 0.000 1.513 188 A CA 0.219 52.227 52.037 -0.049 0.000 2.805 188 A CB -0.606 18.331 19.000 -0.106 0.000 3.047 188 A HN 0.699 nan 8.150 nan 0.000 1.292 189 N N 1.367 120.087 118.700 0.034 0.000 2.120 189 N HA 0.005 4.745 4.740 0.000 0.000 0.188 189 N C 0.020 175.566 175.510 0.059 0.000 1.024 189 N CA 1.513 54.581 53.050 0.029 0.000 0.852 189 N CB -0.031 38.450 38.487 -0.010 0.000 1.003 189 N HN 0.490 nan 8.380 nan 0.000 0.424 190 N N -0.924 117.808 118.700 0.054 0.000 2.357 190 N HA 0.363 5.103 4.740 0.000 0.000 0.284 190 N C -2.897 172.628 175.510 0.024 0.000 1.236 190 N CA -1.073 51.991 53.050 0.023 0.000 0.774 190 N CB 2.740 41.218 38.487 -0.016 0.000 1.534 190 N HN -0.064 nan 8.380 nan 0.000 0.478 191 P HA 0.458 nan 4.420 nan 0.000 0.287 191 P C -1.123 176.028 177.300 -0.248 0.000 1.270 191 P CA -0.422 62.621 63.100 -0.095 0.000 0.844 191 P CB 1.722 33.326 31.700 -0.160 0.000 1.068 192 R N -0.051 120.350 120.500 -0.166 0.000 2.668 192 R HA 0.601 4.941 4.340 0.000 0.000 0.272 192 R C -1.532 174.723 176.300 -0.075 0.000 1.019 192 R CA -1.068 54.932 56.100 -0.167 0.000 0.894 192 R CB 0.868 31.078 30.300 -0.150 0.000 1.228 192 R HN 0.081 nan 8.270 nan 0.000 0.460 193 V N 3.181 123.090 119.914 -0.009 0.000 2.461 193 V HA 0.073 4.193 4.120 0.000 0.000 0.275 193 V C 1.053 177.143 176.094 -0.007 0.000 1.047 193 V CA -0.270 62.050 62.300 0.033 0.000 0.955 193 V CB 1.474 33.357 31.823 0.100 0.000 0.988 193 V HN 0.745 nan 8.190 nan 0.000 0.471 194 V N 5.248 125.132 119.914 -0.050 0.000 2.575 194 V HA 0.203 4.323 4.120 0.000 0.000 0.242 194 V C 0.257 176.477 176.094 0.210 0.000 1.045 194 V CA 1.161 63.471 62.300 0.017 0.000 1.065 194 V CB -0.274 31.524 31.823 -0.042 0.000 0.717 194 V HN 0.866 nan 8.190 nan 0.000 0.467 195 F N -2.039 117.970 119.950 0.100 0.000 2.725 195 F HA 0.595 5.122 4.527 0.000 0.000 0.309 195 F C -1.228 174.611 175.800 0.064 0.000 1.132 195 F CA -1.560 56.500 58.000 0.100 0.000 0.957 195 F CB 0.491 39.654 39.000 0.271 0.000 1.286 195 F HN -0.239 nan 8.300 nan 0.000 0.440 196 N N 1.526 120.410 118.700 0.308 0.000 2.478 196 N HA 0.466 5.207 4.740 0.000 0.000 0.275 196 N C 1.061 176.718 175.510 0.245 0.000 1.221 196 N CA -0.655 52.497 53.050 0.171 0.000 0.979 196 N CB 1.517 40.048 38.487 0.074 0.000 1.202 196 N HN 0.876 nan 8.380 nan 0.000 0.564 197 L N 0.409 121.704 121.223 0.120 0.000 2.129 197 L HA -0.213 4.127 4.340 0.000 0.000 0.212 197 L C 1.261 178.193 176.870 0.104 0.000 1.087 197 L CA 1.274 56.183 54.840 0.116 0.000 0.757 197 L CB -0.359 41.729 42.059 0.049 0.000 0.896 197 L HN 0.590 nan 8.230 nan 0.000 0.434 198 N N -2.672 116.065 118.700 0.063 0.000 2.234 198 N HA -0.012 4.728 4.740 0.000 0.000 0.227 198 N C 1.020 176.506 175.510 -0.041 0.000 1.151 198 N CA 0.161 53.223 53.050 0.020 0.000 0.865 198 N CB -0.142 38.352 38.487 0.011 0.000 1.066 198 N HN -0.052 nan 8.380 nan 0.000 0.515 199 T N -0.253 114.259 114.554 -0.070 0.000 2.737 199 T HA -0.024 4.326 4.350 0.000 0.000 0.265 199 T C -0.215 174.154 174.700 -0.553 0.000 1.038 199 T CA 1.307 63.218 62.100 -0.316 0.000 1.144 199 T CB -0.263 68.382 68.868 -0.371 0.000 0.866 199 T HN 0.291 nan 8.240 nan 0.000 0.434 200 Y N 1.057 121.286 120.300 -0.118 0.000 2.331 200 Y HA 0.374 4.924 4.550 0.000 0.000 0.338 200 Y C 1.041 176.884 175.900 -0.096 0.000 0.992 200 Y CA -1.068 56.942 58.100 -0.151 0.000 1.121 200 Y CB 1.285 39.576 38.460 -0.281 0.000 1.184 200 Y HN -0.158 nan 8.280 nan 0.000 0.469 201 K N 0.335 120.764 120.400 0.049 0.000 2.097 201 K HA -0.027 4.293 4.320 0.000 0.000 0.205 201 K C 0.641 177.252 176.600 0.019 0.000 1.050 201 K CA 1.083 57.382 56.287 0.020 0.000 0.938 201 K CB -0.038 32.466 32.500 0.007 0.000 0.718 201 K HN 0.704 nan 8.250 nan 0.000 0.442 202 T N -1.954 112.612 114.554 0.021 0.000 2.924 202 T HA 0.316 4.666 4.350 0.000 0.000 0.291 202 T C 0.729 175.403 174.700 -0.043 0.000 1.045 202 T CA -1.005 61.087 62.100 -0.013 0.000 1.015 202 T CB 2.004 70.860 68.868 -0.021 0.000 1.103 202 T HN 0.136 nan 8.240 nan 0.000 0.496 203 K N 0.513 120.876 120.400 -0.062 0.000 2.211 203 K HA -0.048 4.272 4.320 0.000 0.000 0.203 203 K C 1.811 178.333 176.600 -0.129 0.000 1.050 203 K CA 0.779 57.007 56.287 -0.099 0.000 0.945 203 K CB -0.044 32.400 32.500 -0.094 0.000 0.732 203 K HN 0.536 nan 8.250 nan 0.000 0.451 204 E N 2.003 122.141 120.200 -0.102 0.000 2.058 204 E HA -0.216 4.134 4.350 0.000 0.000 0.194 204 E C 1.699 178.209 176.600 -0.150 0.000 0.997 204 E CA 1.659 57.995 56.400 -0.107 0.000 0.801 204 E CB 0.004 29.660 29.700 -0.073 0.000 0.746 204 E HN 0.567 nan 8.360 nan 0.000 0.450 205 E N 0.134 120.245 120.200 -0.148 0.000 2.150 205 E HA -0.158 4.192 4.350 0.000 0.000 0.193 205 E C 2.173 178.441 176.600 -0.554 0.000 0.985 205 E CA 0.928 57.197 56.400 -0.218 0.000 0.814 205 E CB -0.216 29.465 29.700 -0.033 0.000 0.752 205 E HN 0.280 nan 8.360 nan 0.000 0.466 206 M N 0.873 120.168 119.600 -0.509 0.000 2.117 206 M HA -0.157 4.323 4.480 0.000 0.000 0.262 206 M C 2.111 178.104 176.300 -0.513 0.000 1.065 206 M CA 1.532 56.394 55.300 -0.730 0.000 1.114 206 M CB 0.004 32.377 32.600 -0.379 0.000 1.361 206 M HN 0.061 nan 8.290 nan 0.000 0.408 207 I N -0.325 120.063 120.570 -0.303 0.000 2.226 207 I HA -0.268 3.902 4.170 0.000 0.000 0.245 207 I C 2.199 178.197 176.117 -0.198 0.000 1.100 207 I CA 1.001 62.180 61.300 -0.201 0.000 1.374 207 I CB -0.467 37.443 38.000 -0.149 0.000 1.057 207 I HN 0.164 nan 8.210 nan 0.000 0.413 208 V N 1.082 120.856 119.914 -0.234 0.000 2.407 208 V HA -0.279 3.841 4.120 0.000 0.000 0.248 208 V C 2.734 178.706 176.094 -0.203 0.000 1.055 208 V CA 1.916 64.106 62.300 -0.183 0.000 1.049 208 V CB -1.003 30.721 31.823 -0.165 0.000 0.662 208 V HN 0.494 nan 8.190 nan 0.000 0.455 209 A N 0.906 123.489 122.820 -0.395 0.000 1.902 209 A HA -0.233 4.087 4.320 0.000 0.000 0.217 209 A C 2.484 180.029 177.584 -0.065 0.000 1.181 209 A CA 2.481 54.307 52.037 -0.351 0.000 0.623 209 A CB -0.994 17.425 19.000 -0.968 0.000 0.818 209 A HN 0.639 nan 8.150 nan 0.000 0.443 210 T N -1.799 112.724 114.554 -0.052 0.000 2.995 210 T HA -0.091 4.259 4.350 0.000 0.000 0.269 210 T C 1.797 176.522 174.700 0.042 0.000 1.091 210 T CA 1.684 63.833 62.100 0.082 0.000 1.128 210 T CB -0.589 68.316 68.868 0.062 0.000 0.891 210 T HN 0.661 nan 8.240 nan 0.000 0.492 211 S N 1.587 117.285 115.700 -0.005 0.000 2.527 211 S HA -0.031 4.439 4.470 0.000 0.000 0.222 211 S C 1.945 176.576 174.600 0.053 0.000 0.985 211 S CA 0.201 58.404 58.200 0.005 0.000 0.921 211 S CB -0.432 62.752 63.200 -0.026 0.000 0.772 211 S HN 0.859 nan 8.310 nan 0.000 0.529 212 Q N 0.252 120.093 119.800 0.068 0.000 2.247 212 Q HA 0.252 4.592 4.340 0.000 0.000 0.211 212 Q C 0.455 176.551 176.000 0.160 0.000 0.861 212 Q CA -0.000 55.862 55.803 0.098 0.000 0.949 212 Q CB -0.260 28.518 28.738 0.066 0.000 1.115 212 Q HN 0.281 nan 8.270 nan 0.000 0.507 213 T N 1.893 116.573 114.554 0.210 0.000 2.916 213 T HA 0.207 4.557 4.350 0.000 0.000 0.303 213 T C 0.027 174.948 174.700 0.368 0.000 1.025 213 T CA 0.147 62.407 62.100 0.266 0.000 1.142 213 T CB 0.799 69.851 68.868 0.308 0.000 0.947 213 T HN 0.478 nan 8.240 nan 0.000 0.544 214 S N 3.903 119.706 115.700 0.171 0.000 2.718 214 S HA 0.463 4.933 4.470 0.000 0.000 0.300 214 S C -0.417 173.882 174.600 -0.502 0.000 1.117 214 S CA -0.975 57.205 58.200 -0.033 0.000 1.002 214 S CB 1.447 64.678 63.200 0.051 0.000 1.092 214 S HN 0.840 nan 8.310 nan 0.000 0.542 215 Q N 0.547 119.765 119.800 -0.969 0.000 2.360 215 Q HA 0.294 4.634 4.340 0.000 0.000 0.254 215 Q C -0.601 175.204 176.000 -0.326 0.000 0.975 215 Q CA -0.573 54.544 55.803 -1.144 0.000 0.912 215 Q CB 0.392 28.251 28.738 -1.465 0.000 1.212 215 Q HN 0.905 nan 8.270 nan 0.000 0.452 216 Y N 3.417 123.465 120.300 -0.420 0.000 2.516 216 Y HA 0.046 4.596 4.550 0.000 0.000 0.291 216 Y C 1.474 177.242 175.900 -0.220 0.000 1.131 216 Y CA 0.057 58.006 58.100 -0.251 0.000 1.281 216 Y CB 0.578 38.931 38.460 -0.179 0.000 1.013 216 Y HN 1.001 nan 8.280 nan 0.000 0.554 217 G N 0.199 108.934 108.800 -0.108 0.000 2.693 217 G HA2 0.126 4.086 3.960 0.000 0.000 0.226 217 G HA3 0.126 4.086 3.960 0.000 0.000 0.226 217 G C -0.217 174.629 174.900 -0.089 0.000 1.354 217 G CA -0.507 44.525 45.100 -0.114 0.000 0.873 217 G HN 0.947 nan 8.290 nan 0.000 0.562 218 G N -1.578 107.169 108.800 -0.089 0.000 2.307 218 G HA2 0.562 4.522 3.960 0.000 0.000 0.348 218 G HA3 0.562 4.522 3.960 0.000 0.000 0.348 218 G C -0.285 174.561 174.900 -0.090 0.000 1.603 218 G CA 0.607 45.660 45.100 -0.078 0.000 0.961 218 G HN 1.878 nan 8.290 nan 0.000 0.686 219 D N -0.238 120.113 120.400 -0.082 0.000 2.395 219 D HA 0.243 4.883 4.640 0.000 0.000 0.213 219 D C 0.769 177.012 176.300 -0.095 0.000 1.110 219 D CA 0.056 54.005 54.000 -0.086 0.000 0.835 219 D CB 0.451 41.207 40.800 -0.073 0.000 0.965 219 D HN 0.425 nan 8.370 nan 0.000 0.505 220 L N -0.348 120.819 121.223 -0.094 0.000 2.388 220 L HA 0.454 4.794 4.340 0.000 0.000 0.264 220 L C -0.634 176.231 176.870 -0.009 0.000 0.998 220 L CA -0.698 54.078 54.840 -0.107 0.000 0.817 220 L CB 2.673 44.604 42.059 -0.213 0.000 1.338 220 L HN -0.289 nan 8.230 nan 0.000 0.414 221 T N 0.720 115.319 114.554 0.075 0.000 3.253 221 T HA 0.242 4.592 4.350 0.000 0.000 0.391 221 T C -0.034 174.832 174.700 0.278 0.000 1.527 221 T CA -0.477 61.727 62.100 0.174 0.000 1.268 221 T CB -0.342 68.613 68.868 0.145 0.000 1.126 221 T HN 0.309 nan 8.240 nan 0.000 0.620 222 N N 2.155 121.027 118.700 0.286 0.000 3.124 222 N HA 0.092 4.832 4.740 0.000 0.000 0.284 222 N C 1.271 176.813 175.510 0.053 0.000 1.209 222 N CA -0.039 53.142 53.050 0.219 0.000 1.149 222 N CB 0.861 39.455 38.487 0.179 0.000 1.434 222 N HN 0.402 nan 8.380 nan 0.000 0.529 223 T N -0.243 114.300 114.554 -0.018 0.000 2.746 223 T HA -0.075 4.275 4.350 0.000 0.000 0.267 223 T C 1.457 175.802 174.700 -0.591 0.000 1.039 223 T CA 1.208 63.007 62.100 -0.501 0.000 1.142 223 T CB -0.155 68.469 68.868 -0.408 0.000 0.866 223 T HN 0.378 nan 8.240 nan 0.000 0.444 224 F N 1.172 121.072 119.950 -0.083 0.000 2.325 224 F HA 0.178 4.705 4.527 -0.000 0.000 0.299 224 F C 2.610 178.383 175.800 -0.045 0.000 1.090 224 F CA 0.528 58.496 58.000 -0.054 0.000 1.392 224 F CB -0.640 38.351 39.000 -0.014 0.000 1.053 224 F HN 0.212 nan 8.300 nan 0.000 0.521 225 G N -0.369 108.482 108.800 0.085 0.000 2.421 225 G HA2 -0.111 3.849 3.960 0.000 0.000 0.217 225 G HA3 -0.111 3.849 3.960 0.000 0.000 0.217 225 G C 1.858 176.773 174.900 0.025 0.000 1.143 225 G CA 0.729 45.875 45.100 0.077 0.000 0.784 225 G HN 0.407 nan 8.290 nan 0.000 0.541 226 A N 0.745 123.470 122.820 -0.157 0.000 1.897 226 A HA 0.157 4.477 4.320 0.000 0.000 0.215 226 A C 2.350 179.881 177.584 -0.089 0.000 1.181 226 A CA 0.943 52.849 52.037 -0.220 0.000 0.620 226 A CB -0.283 18.233 19.000 -0.807 0.000 0.821 226 A HN 0.342 nan 8.150 nan 0.000 0.443 227 I N -0.756 119.724 120.570 -0.150 0.000 2.252 227 I HA -0.265 3.905 4.170 0.000 0.000 0.245 227 I C 2.755 178.913 176.117 0.068 0.000 1.102 227 I CA 1.739 63.016 61.300 -0.038 0.000 1.385 227 I CB -0.234 37.724 38.000 -0.069 0.000 1.064 227 I HN 0.407 nan 8.210 nan 0.000 0.414 228 Q N 0.500 120.355 119.800 0.091 0.000 2.084 228 Q HA -0.270 4.070 4.340 0.000 0.000 0.202 228 Q C 2.126 178.200 176.000 0.123 0.000 0.978 228 Q CA 1.895 57.760 55.803 0.103 0.000 0.844 228 Q CB -0.521 28.286 28.738 0.114 0.000 0.898 228 Q HN 0.543 nan 8.270 nan 0.000 0.426 229 Y N -0.095 120.246 120.300 0.068 0.000 2.181 229 Y HA -0.148 4.402 4.550 0.000 0.000 0.288 229 Y C 2.005 177.996 175.900 0.152 0.000 1.146 229 Y CA 1.749 59.938 58.100 0.148 0.000 1.164 229 Y CB -0.633 37.905 38.460 0.130 0.000 0.982 229 Y HN 0.201 nan 8.280 nan 0.000 0.515 230 A N 0.688 123.618 122.820 0.182 0.000 1.858 230 A HA -0.216 4.104 4.320 0.000 0.000 0.216 230 A C 2.411 180.087 177.584 0.153 0.000 1.190 230 A CA 1.848 53.951 52.037 0.110 0.000 0.617 230 A CB -0.897 18.185 19.000 0.137 0.000 0.827 230 A HN 0.524 nan 8.150 nan 0.000 0.443 231 R N -0.217 120.387 120.500 0.173 0.000 2.091 231 R HA -0.184 4.156 4.340 0.000 0.000 0.238 231 R C 2.256 178.575 176.300 0.031 0.000 1.136 231 R CA 2.085 58.279 56.100 0.158 0.000 0.959 231 R CB -0.263 30.069 30.300 0.053 0.000 0.856 231 R HN 0.541 nan 8.270 nan 0.000 0.437 232 K N -1.201 119.108 120.400 -0.152 0.000 2.155 232 K HA -0.127 4.193 4.320 0.000 0.000 0.203 232 K C 0.989 177.211 176.600 -0.629 0.000 1.052 232 K CA 1.387 57.404 56.287 -0.451 0.000 0.948 232 K CB 0.174 32.258 32.500 -0.693 0.000 0.728 232 K HN 0.272 nan 8.250 nan 0.000 0.448 233 Y N -2.004 118.178 120.300 -0.195 0.000 2.585 233 Y HA 0.309 4.859 4.550 0.000 0.000 0.272 233 Y C 1.788 177.593 175.900 -0.158 0.000 1.119 233 Y CA 0.031 58.001 58.100 -0.218 0.000 1.255 233 Y CB 0.205 38.413 38.460 -0.420 0.000 1.284 233 Y HN -0.006 nan 8.280 nan 0.000 0.499 234 A N -0.291 122.497 122.820 -0.052 0.000 2.125 234 A HA -0.154 4.166 4.320 0.000 0.000 0.219 234 A C 0.921 178.349 177.584 -0.260 0.000 1.156 234 A CA 1.523 53.457 52.037 -0.171 0.000 0.671 234 A CB -0.941 17.889 19.000 -0.284 0.000 0.794 234 A HN 0.620 nan 8.150 nan 0.000 0.459 235 Y N 0.251 120.557 120.300 0.010 0.000 2.467 235 Y HA 0.172 4.722 4.550 0.000 0.000 0.250 235 Y C 1.463 177.372 175.900 0.015 0.000 1.155 235 Y CA -0.036 58.075 58.100 0.018 0.000 1.249 235 Y CB -0.029 38.438 38.460 0.011 0.000 1.146 235 Y HN 0.317 nan 8.280 nan 0.000 0.524 236 S N 0.198 115.974 115.700 0.127 0.000 2.589 236 S HA 0.325 4.795 4.470 0.000 0.000 0.265 236 S C 1.681 176.325 174.600 0.074 0.000 1.342 236 S CA -0.149 58.105 58.200 0.091 0.000 1.005 236 S CB 1.505 64.759 63.200 0.089 0.000 0.909 236 S HN 0.325 nan 8.310 nan 0.000 0.555 237 A N 2.150 125.006 122.820 0.060 0.000 1.883 237 A HA 0.069 4.389 4.320 0.000 0.000 0.217 237 A C 2.424 180.032 177.584 0.040 0.000 1.186 237 A CA 1.983 54.048 52.037 0.048 0.000 0.624 237 A CB -1.734 17.289 19.000 0.039 0.000 0.822 237 A HN 1.469 nan 8.150 nan 0.000 0.444 238 A N -0.987 121.858 122.820 0.041 0.000 2.070 238 A HA 0.012 4.332 4.320 0.000 0.000 0.220 238 A C 2.172 179.773 177.584 0.028 0.000 1.159 238 A CA 1.783 53.839 52.037 0.031 0.000 0.656 238 A CB -0.508 18.512 19.000 0.033 0.000 0.800 238 A HN 0.426 nan 8.150 nan 0.000 0.453 239 S N -1.895 113.826 115.700 0.035 0.000 2.593 239 S HA 0.372 4.842 4.470 0.000 0.000 0.217 239 S C 1.329 175.945 174.600 0.026 0.000 0.966 239 S CA 0.766 58.982 58.200 0.026 0.000 0.914 239 S CB 0.248 63.459 63.200 0.019 0.000 0.776 239 S HN 1.514 nan 8.310 nan 0.000 0.523 240 G N 1.080 109.900 108.800 0.033 0.000 2.184 240 G HA2 -0.137 3.823 3.960 0.000 0.000 0.206 240 G HA3 -0.137 3.823 3.960 0.000 0.000 0.206 240 G C 0.304 175.234 174.900 0.051 0.000 0.995 240 G CA -0.456 44.666 45.100 0.036 0.000 0.651 240 G HN 0.759 nan 8.290 nan 0.000 0.511 241 G N 0.004 108.842 108.800 0.065 0.000 2.432 241 G HA2 0.490 4.450 3.960 0.000 0.000 0.239 241 G HA3 0.490 4.450 3.960 0.000 0.000 0.239 241 G C 0.073 175.020 174.900 0.079 0.000 1.291 241 G CA -0.214 44.945 45.100 0.098 0.000 0.863 241 G HN 0.524 nan 8.290 nan 0.000 0.560 242 R N 1.047 121.597 120.500 0.083 0.000 2.393 242 R HA 0.229 4.569 4.340 0.000 0.000 0.315 242 R C 1.629 177.960 176.300 0.052 0.000 0.952 242 R CA -0.797 55.338 56.100 0.058 0.000 0.842 242 R CB 1.969 32.300 30.300 0.051 0.000 1.163 242 R HN 0.830 nan 8.270 nan 0.000 0.450 243 R N 0.989 121.511 120.500 0.037 0.000 2.133 243 R HA -0.208 4.132 4.340 0.000 0.000 0.247 243 R C 1.142 177.453 176.300 0.018 0.000 1.151 243 R CA 2.444 58.559 56.100 0.025 0.000 0.971 243 R CB -0.384 29.926 30.300 0.017 0.000 0.866 243 R HN 0.569 nan 8.270 nan 0.000 0.447 244 S N 0.405 116.117 115.700 0.020 0.000 2.478 244 S HA 0.271 4.741 4.470 0.000 0.000 0.222 244 S C 1.095 175.706 174.600 0.019 0.000 1.008 244 S CA -0.126 58.083 58.200 0.014 0.000 0.928 244 S CB 0.133 63.340 63.200 0.012 0.000 0.781 244 S HN 0.537 nan 8.310 nan 0.000 0.518 245 A N 1.904 124.745 122.820 0.034 0.000 2.466 245 A HA 0.485 4.805 4.320 0.000 0.000 0.238 245 A C 0.435 178.045 177.584 0.043 0.000 1.074 245 A CA -0.078 51.987 52.037 0.047 0.000 0.774 245 A CB -0.184 18.860 19.000 0.073 0.000 1.015 245 A HN 0.338 nan 8.150 nan 0.000 0.498 246 T N 2.719 117.303 114.554 0.050 0.000 2.832 246 T HA 0.270 4.620 4.350 0.000 0.000 0.296 246 T C 0.115 174.860 174.700 0.075 0.000 0.968 246 T CA -0.006 62.122 62.100 0.046 0.000 1.107 246 T CB 0.330 69.233 68.868 0.059 0.000 0.916 246 T HN 0.535 nan 8.240 nan 0.000 0.517 247 K N 2.469 122.879 120.400 0.017 0.000 2.258 247 K HA 0.547 4.867 4.320 0.000 0.000 0.284 247 K C -0.848 175.800 176.600 0.079 0.000 1.051 247 K CA -0.542 55.739 56.287 -0.010 0.000 0.923 247 K CB 1.115 33.383 32.500 -0.386 0.000 1.046 247 K HN 0.267 nan 8.250 nan 0.000 0.474 248 V N 4.363 124.440 119.914 0.272 0.000 2.656 248 V HA 0.429 4.549 4.120 0.000 0.000 0.307 248 V C -0.595 175.748 176.094 0.415 0.000 1.051 248 V CA -0.885 61.615 62.300 0.334 0.000 0.893 248 V CB 1.897 33.945 31.823 0.376 0.000 0.999 248 V HN 0.792 nan 8.190 nan 0.000 0.426 249 M N 4.445 124.271 119.600 0.377 0.000 2.393 249 M HA 0.712 5.192 4.480 0.000 0.000 0.316 249 M C -1.896 174.600 176.300 0.327 0.000 1.087 249 M CA -0.612 54.892 55.300 0.339 0.000 0.937 249 M CB 2.059 34.829 32.600 0.283 0.000 1.668 249 M HN 0.445 nan 8.290 nan 0.000 0.438 250 V N 5.407 125.458 119.914 0.227 0.000 2.349 250 V HA 0.381 4.501 4.120 0.000 0.000 0.284 250 V C -0.628 175.538 176.094 0.119 0.000 1.014 250 V CA -0.727 61.672 62.300 0.165 0.000 0.826 250 V CB 1.442 33.248 31.823 -0.028 0.000 1.009 250 V HN 0.653 nan 8.190 nan 0.000 0.431 251 V N 5.879 125.877 119.914 0.140 0.000 2.383 251 V HA 0.496 4.616 4.120 0.000 0.000 0.275 251 V C -0.076 176.073 176.094 0.092 0.000 1.036 251 V CA -0.477 61.889 62.300 0.111 0.000 0.889 251 V CB 1.704 33.575 31.823 0.080 0.000 0.985 251 V HN 0.581 nan 8.190 nan 0.000 0.459 252 V N 4.124 124.090 119.914 0.087 0.000 2.444 252 V HA 0.738 4.859 4.120 0.000 0.000 0.294 252 V C -0.056 176.072 176.094 0.056 0.000 1.022 252 V CA -0.202 62.104 62.300 0.011 0.000 0.850 252 V CB 1.774 33.542 31.823 -0.092 0.000 0.992 252 V HN 0.969 nan 8.190 nan 0.000 0.426 253 T N 1.614 116.196 114.554 0.046 0.000 2.889 253 T HA 0.416 4.766 4.350 0.000 0.000 0.315 253 T C -0.712 174.012 174.700 0.041 0.000 1.291 253 T CA -0.291 61.842 62.100 0.055 0.000 1.028 253 T CB 2.001 70.957 68.868 0.147 0.000 1.235 253 T HN 0.842 nan 8.240 nan 0.000 0.491 254 D N 1.126 121.543 120.400 0.029 0.000 2.501 254 D HA 0.342 4.982 4.640 0.000 0.000 0.224 254 D C 0.497 176.847 176.300 0.083 0.000 1.202 254 D CA -0.223 53.810 54.000 0.056 0.000 0.829 254 D CB 0.271 41.101 40.800 0.050 0.000 1.023 254 D HN 0.759 nan 8.370 nan 0.000 0.499 255 G N -0.263 108.586 108.800 0.081 0.000 2.733 255 G HA2 0.415 4.375 3.960 0.000 0.000 0.297 255 G HA3 0.415 4.375 3.960 0.000 0.000 0.297 255 G C -1.114 173.858 174.900 0.119 0.000 1.422 255 G CA -0.848 44.312 45.100 0.099 0.000 0.942 255 G HN 0.013 nan 8.290 nan 0.000 0.510 256 E N 0.684 120.960 120.200 0.128 0.000 2.413 256 E HA 0.320 4.670 4.350 0.000 0.000 0.263 256 E C 1.045 177.744 176.600 0.164 0.000 1.015 256 E CA 0.036 56.520 56.400 0.140 0.000 0.916 256 E CB 0.862 30.638 29.700 0.126 0.000 0.947 256 E HN 0.582 nan 8.360 nan 0.000 0.440 257 S N 1.884 117.703 115.700 0.198 0.000 2.584 257 S HA -0.053 4.417 4.470 0.000 0.000 0.270 257 S C 0.704 175.450 174.600 0.244 0.000 1.346 257 S CA -0.373 57.972 58.200 0.241 0.000 1.018 257 S CB 0.905 64.310 63.200 0.341 0.000 0.899 257 S HN 0.734 nan 8.310 nan 0.000 0.542 258 H N 0.772 119.934 119.070 0.155 0.000 2.648 258 H HA 0.095 4.651 4.556 0.000 0.000 0.265 258 H C -0.256 175.143 175.328 0.119 0.000 0.961 258 H CA 0.904 57.021 56.048 0.115 0.000 1.185 258 H CB 0.156 29.975 29.762 0.094 0.000 1.449 258 H HN 0.865 nan 8.280 nan 0.000 0.523 259 D N -0.865 119.641 120.400 0.176 0.000 2.670 259 D HA 0.120 4.760 4.640 0.000 0.000 0.255 259 D C 1.647 178.020 176.300 0.121 0.000 1.286 259 D CA -0.068 54.005 54.000 0.121 0.000 0.830 259 D CB -0.312 40.607 40.800 0.197 0.000 1.065 259 D HN 0.256 nan 8.370 nan 0.000 0.486 260 G N 0.740 109.594 108.800 0.089 0.000 2.501 260 G HA2 -0.288 3.672 3.960 0.000 0.000 0.220 260 G HA3 -0.288 3.672 3.960 0.000 0.000 0.220 260 G C 1.507 176.238 174.900 -0.281 0.000 1.114 260 G CA 1.052 46.109 45.100 -0.071 0.000 0.757 260 G HN 0.444 nan 8.290 nan 0.000 0.559 261 S N 0.048 115.641 115.700 -0.178 0.000 2.474 261 S HA 0.028 4.498 4.470 0.000 0.000 0.235 261 S C 2.068 176.534 174.600 -0.223 0.000 0.997 261 S CA 0.862 58.959 58.200 -0.172 0.000 0.949 261 S CB -0.243 62.892 63.200 -0.108 0.000 0.766 261 S HN 0.380 nan 8.310 nan 0.000 0.517 262 M N 0.647 120.074 119.600 -0.289 0.000 2.495 262 M HA 0.306 4.786 4.480 0.000 0.000 0.237 262 M C 1.771 177.774 176.300 -0.495 0.000 1.131 262 M CA 0.026 55.163 55.300 -0.271 0.000 1.032 262 M CB -0.315 32.224 32.600 -0.101 0.000 1.513 262 M HN 0.340 nan 8.290 nan 0.000 0.488 263 L N 1.152 121.831 121.223 -0.907 0.000 1.978 263 L HA -0.296 4.044 4.340 0.000 0.000 0.218 263 L C 2.541 179.201 176.870 -0.351 0.000 1.075 263 L CA 1.898 56.122 54.840 -1.027 0.000 0.767 263 L CB -0.246 41.319 42.059 -0.824 0.000 0.890 263 L HN 0.178 nan 8.230 nan 0.000 0.434 264 K N 0.171 120.426 120.400 -0.241 0.000 2.001 264 K HA -0.217 4.103 4.320 0.000 0.000 0.214 264 K C 1.922 178.469 176.600 -0.088 0.000 1.050 264 K CA 2.133 58.344 56.287 -0.125 0.000 0.934 264 K CB -0.783 31.654 32.500 -0.106 0.000 0.718 264 K HN 0.493 nan 8.250 nan 0.000 0.443 265 A N -0.008 122.754 122.820 -0.096 0.000 1.883 265 A HA -0.145 4.175 4.320 0.000 0.000 0.217 265 A C 2.408 179.973 177.584 -0.032 0.000 1.186 265 A CA 2.176 54.177 52.037 -0.061 0.000 0.624 265 A CB -0.944 18.020 19.000 -0.060 0.000 0.822 265 A HN 0.160 nan 8.150 nan 0.000 0.444 266 V N 0.436 120.342 119.914 -0.013 0.000 2.358 266 V HA -0.216 3.904 4.120 0.000 0.000 0.246 266 V C 2.415 178.551 176.094 0.070 0.000 1.047 266 V CA 1.659 63.995 62.300 0.060 0.000 1.035 266 V CB -0.651 31.280 31.823 0.181 0.000 0.658 266 V HN 0.508 nan 8.190 nan 0.000 0.452 267 I N 0.557 121.169 120.570 0.070 0.000 2.315 267 I HA -0.190 3.980 4.170 0.000 0.000 0.248 267 I C 2.338 178.467 176.117 0.020 0.000 1.117 267 I CA 1.842 63.179 61.300 0.062 0.000 1.404 267 I CB -1.238 36.800 38.000 0.064 0.000 1.071 267 I HN 0.426 nan 8.210 nan 0.000 0.419 268 D N 0.706 121.109 120.400 0.004 0.000 2.117 268 D HA -0.223 4.417 4.640 0.000 0.000 0.197 268 D C 2.216 178.528 176.300 0.019 0.000 0.987 268 D CA 1.428 55.429 54.000 0.002 0.000 0.829 268 D CB 0.095 40.886 40.800 -0.015 0.000 0.961 268 D HN 0.344 nan 8.370 nan 0.000 0.460 269 Q N -0.791 119.013 119.800 0.006 0.000 2.124 269 Q HA -0.110 4.230 4.340 0.000 0.000 0.202 269 Q C 2.471 178.491 176.000 0.033 0.000 0.977 269 Q CA 1.285 57.092 55.803 0.006 0.000 0.850 269 Q CB -0.140 28.584 28.738 -0.024 0.000 0.901 269 Q HN 0.413 nan 8.270 nan 0.000 0.429 270 C N 0.854 120.165 119.300 0.017 0.000 2.429 270 C HA -0.086 4.374 4.460 0.000 0.000 0.277 270 C C 2.299 177.275 174.990 -0.024 0.000 1.262 270 C CA 0.470 59.483 59.018 -0.008 0.000 1.733 270 C CB -1.004 26.737 27.740 0.002 0.000 2.010 270 C HN 0.542 nan 8.230 nan 0.000 0.483 271 N N 0.007 118.703 118.700 -0.008 0.000 2.120 271 N HA -0.140 4.600 4.740 0.000 0.000 0.188 271 N C 1.690 177.192 175.510 -0.013 0.000 1.024 271 N CA 1.146 54.181 53.050 -0.026 0.000 0.852 271 N CB -0.856 37.620 38.487 -0.018 0.000 1.003 271 N HN 0.665 nan 8.380 nan 0.000 0.424 272 H N 1.028 120.063 119.070 -0.058 0.000 2.422 272 H HA -0.080 4.476 4.556 0.000 0.000 0.298 272 H C 0.092 175.381 175.328 -0.066 0.000 1.098 272 H CA 1.218 57.234 56.048 -0.055 0.000 1.315 272 H CB 0.191 29.924 29.762 -0.048 0.000 1.382 272 H HN 0.090 nan 8.280 nan 0.000 0.523 273 D N 0.385 120.796 120.400 0.018 0.000 2.340 273 D HA -0.025 4.615 4.640 0.000 0.000 0.220 273 D C 0.135 176.355 176.300 -0.132 0.000 1.039 273 D CA 0.139 54.105 54.000 -0.058 0.000 0.866 273 D CB -0.457 40.309 40.800 -0.056 0.000 0.913 273 D HN 0.430 nan 8.370 nan 0.000 0.523 274 N N -0.268 118.356 118.700 -0.127 0.000 2.735 274 N HA -0.186 4.554 4.740 0.000 0.000 0.248 274 N C -0.824 174.610 175.510 -0.127 0.000 1.083 274 N CA 0.276 53.253 53.050 -0.120 0.000 0.703 274 N CB -1.170 37.249 38.487 -0.114 0.000 1.005 274 N HN 0.321 nan 8.380 nan 0.000 0.550 275 I N 1.054 121.538 120.570 -0.143 0.000 2.312 275 I HA 0.151 4.321 4.170 0.000 0.000 0.291 275 I C 0.544 176.598 176.117 -0.105 0.000 1.031 275 I CA -0.535 60.672 61.300 -0.156 0.000 1.293 275 I CB 0.612 38.490 38.000 -0.203 0.000 1.403 275 I HN 0.025 nan 8.210 nan 0.000 0.484 276 L N 7.682 128.868 121.223 -0.061 0.000 2.360 276 L HA 0.351 4.691 4.340 0.000 0.000 0.276 276 L C 0.182 177.021 176.870 -0.051 0.000 1.121 276 L CA -0.207 54.557 54.840 -0.125 0.000 0.845 276 L CB 0.173 42.242 42.059 0.017 0.000 1.143 276 L HN 0.567 nan 8.230 nan 0.000 0.452 277 R N 3.486 123.851 120.500 -0.225 0.000 2.494 277 R HA 0.540 4.880 4.340 0.000 0.000 0.305 277 R C -1.326 174.968 176.300 -0.010 0.000 0.959 277 R CA -0.586 55.504 56.100 -0.017 0.000 0.864 277 R CB 1.642 31.936 30.300 -0.010 0.000 1.159 277 R HN 0.261 nan 8.270 nan 0.000 0.446 278 F N 0.576 120.668 119.950 0.237 0.000 2.436 278 F HA 0.492 5.019 4.527 0.000 0.000 0.340 278 F C 0.988 176.930 175.800 0.237 0.000 1.113 278 F CA -0.489 57.710 58.000 0.333 0.000 1.022 278 F CB 2.169 41.333 39.000 0.272 0.000 1.128 278 F HN 0.572 nan 8.300 nan 0.000 0.466 279 G N 4.368 113.443 108.800 0.459 0.000 2.478 279 G HA2 0.668 4.628 3.960 0.000 0.000 0.317 279 G HA3 0.668 4.628 3.960 0.000 0.000 0.317 279 G C -1.130 173.956 174.900 0.309 0.000 1.259 279 G CA -0.505 44.815 45.100 0.367 0.000 0.933 279 G HN 0.585 nan 8.290 nan 0.000 0.478 280 I N 2.296 122.956 120.570 0.149 0.000 2.382 280 I HA 0.413 4.583 4.170 0.000 0.000 0.285 280 I C 0.406 176.531 176.117 0.013 0.000 1.007 280 I CA -0.789 60.509 61.300 -0.003 0.000 1.142 280 I CB 1.973 39.888 38.000 -0.142 0.000 1.289 280 I HN 0.527 nan 8.210 nan 0.000 0.453 281 A N 7.008 129.839 122.820 0.017 0.000 2.252 281 A HA 0.601 4.921 4.320 0.000 0.000 0.309 281 A C -0.318 177.276 177.584 0.017 0.000 1.285 281 A CA -0.389 51.709 52.037 0.103 0.000 0.900 281 A CB 0.552 19.722 19.000 0.284 0.000 1.157 281 A HN 0.471 nan 8.150 nan 0.000 0.536 282 V N 5.093 125.011 119.914 0.007 0.000 2.348 282 V HA 0.130 4.250 4.120 0.000 0.000 0.270 282 V C 0.784 176.903 176.094 0.041 0.000 1.037 282 V CA 0.000 62.290 62.300 -0.017 0.000 0.872 282 V CB 0.857 32.649 31.823 -0.051 0.000 1.002 282 V HN 0.857 nan 8.190 nan 0.000 0.464 283 L N 3.998 125.247 121.223 0.044 0.000 2.629 283 L HA 0.214 4.554 4.340 0.000 0.000 0.230 283 L C 2.242 179.154 176.870 0.070 0.000 1.151 283 L CA 0.526 55.407 54.840 0.067 0.000 0.924 283 L CB -0.511 41.584 42.059 0.060 0.000 1.137 283 L HN 0.801 nan 8.230 nan 0.000 0.457 284 G N 0.502 109.346 108.800 0.074 0.000 2.545 284 G HA2 -0.384 3.576 3.960 0.000 0.000 0.217 284 G HA3 -0.384 3.576 3.960 0.000 0.000 0.217 284 G C 1.385 176.358 174.900 0.122 0.000 1.218 284 G CA 0.908 46.061 45.100 0.089 0.000 0.787 284 G HN 0.349 nan 8.290 nan 0.000 0.571 285 Y N 1.249 121.573 120.300 0.040 0.000 2.181 285 Y HA -0.033 4.517 4.550 0.000 0.000 0.288 285 Y C 2.712 178.630 175.900 0.031 0.000 1.146 285 Y CA 1.365 59.488 58.100 0.038 0.000 1.164 285 Y CB -0.264 38.219 38.460 0.039 0.000 0.982 285 Y HN 0.112 nan 8.280 nan 0.000 0.515 286 L N -0.130 121.135 121.223 0.070 0.000 2.046 286 L HA -0.274 4.066 4.340 0.000 0.000 0.208 286 L C 2.092 178.923 176.870 -0.066 0.000 1.077 286 L CA 1.492 56.325 54.840 -0.012 0.000 0.747 286 L CB -0.691 41.408 42.059 0.066 0.000 0.896 286 L HN 0.271 nan 8.230 nan 0.000 0.432 287 N N 0.216 118.900 118.700 -0.027 0.000 2.188 287 N HA -0.155 4.585 4.740 0.000 0.000 0.184 287 N C 1.942 177.415 175.510 -0.062 0.000 1.018 287 N CA 0.985 54.017 53.050 -0.028 0.000 0.858 287 N CB -0.222 38.266 38.487 0.001 0.000 0.989 287 N HN 0.194 nan 8.380 nan 0.000 0.426 288 R N 0.786 121.231 120.500 -0.092 0.000 2.127 288 R HA 0.089 4.429 4.340 0.000 0.000 0.238 288 R C 0.538 176.741 176.300 -0.162 0.000 1.134 288 R CA 0.998 57.031 56.100 -0.112 0.000 0.975 288 R CB 0.073 30.299 30.300 -0.124 0.000 0.865 288 R HN 0.244 nan 8.270 nan 0.000 0.447 289 N N -0.637 117.922 118.700 -0.236 0.000 2.234 289 N HA 0.131 4.871 4.740 0.000 0.000 0.227 289 N C -0.495 174.941 175.510 -0.125 0.000 1.151 289 N CA 0.687 53.609 53.050 -0.214 0.000 0.865 289 N CB 1.537 39.810 38.487 -0.356 0.000 1.066 289 N HN 0.159 nan 8.380 nan 0.000 0.515 290 A N 0.673 123.440 122.820 -0.088 0.000 2.748 290 A HA -0.215 4.105 4.320 0.000 0.000 0.297 290 A C 0.185 177.747 177.584 -0.037 0.000 1.508 290 A CA 0.675 52.682 52.037 -0.049 0.000 0.799 290 A CB -2.283 16.695 19.000 -0.037 0.000 1.011 290 A HN 0.368 nan 8.150 nan 0.000 0.500 291 L N 0.026 121.223 121.223 -0.043 0.000 2.399 291 L HA 0.328 4.669 4.340 0.000 0.000 0.266 291 L C 0.880 177.755 176.870 0.008 0.000 1.114 291 L CA -0.731 54.100 54.840 -0.015 0.000 0.804 291 L CB 0.614 42.666 42.059 -0.012 0.000 1.146 291 L HN 0.466 nan 8.230 nan 0.000 0.451 292 D N 0.872 121.284 120.400 0.019 0.000 2.417 292 D HA -0.027 4.613 4.640 0.000 0.000 0.250 292 D C 0.902 177.227 176.300 0.041 0.000 1.166 292 D CA 0.039 54.055 54.000 0.027 0.000 0.881 292 D CB 1.429 42.245 40.800 0.026 0.000 1.164 292 D HN 0.674 nan 8.370 nan 0.000 0.467 293 T N 0.848 115.429 114.554 0.045 0.000 3.081 293 T HA 0.045 4.395 4.350 0.000 0.000 0.250 293 T C 1.584 176.322 174.700 0.063 0.000 1.100 293 T CA 0.141 62.278 62.100 0.062 0.000 1.038 293 T CB 0.240 69.148 68.868 0.068 0.000 0.962 293 T HN 0.314 nan 8.240 nan 0.000 0.516 294 K N 1.527 121.955 120.400 0.047 0.000 2.020 294 K HA -0.119 4.201 4.320 0.000 0.000 0.212 294 K C 2.149 178.770 176.600 0.036 0.000 1.050 294 K CA 1.686 57.995 56.287 0.036 0.000 0.929 294 K CB -0.210 32.304 32.500 0.024 0.000 0.714 294 K HN 0.290 nan 8.250 nan 0.000 0.443 295 N N 1.081 119.807 118.700 0.044 0.000 2.166 295 N HA -0.158 4.582 4.740 0.000 0.000 0.186 295 N C 1.784 177.334 175.510 0.067 0.000 1.019 295 N CA 0.838 53.917 53.050 0.049 0.000 0.856 295 N CB -0.257 38.263 38.487 0.055 0.000 0.993 295 N HN 0.078 nan 8.380 nan 0.000 0.426 296 L N 1.345 122.618 121.223 0.084 0.000 2.027 296 L HA 0.050 4.390 4.340 0.000 0.000 0.206 296 L C 2.004 178.941 176.870 0.112 0.000 1.074 296 L CA 1.207 56.113 54.840 0.109 0.000 0.745 296 L CB -0.580 41.553 42.059 0.123 0.000 0.898 296 L HN 0.044 nan 8.230 nan 0.000 0.433 297 I N -0.279 120.352 120.570 0.102 0.000 2.264 297 I HA -0.332 3.838 4.170 0.000 0.000 0.248 297 I C 2.572 178.627 176.117 -0.104 0.000 1.111 297 I CA 1.681 63.023 61.300 0.069 0.000 1.382 297 I CB -0.409 37.639 38.000 0.081 0.000 1.060 297 I HN 0.349 nan 8.210 nan 0.000 0.418 298 K N 1.102 121.471 120.400 -0.051 0.000 2.057 298 K HA -0.253 4.068 4.320 0.000 0.000 0.206 298 K C 2.114 178.692 176.600 -0.037 0.000 1.050 298 K CA 1.717 57.961 56.287 -0.071 0.000 0.935 298 K CB -0.058 32.426 32.500 -0.027 0.000 0.715 298 K HN 0.305 nan 8.250 nan 0.000 0.439 299 E N 0.235 120.456 120.200 0.035 0.000 2.072 299 E HA -0.154 4.196 4.350 0.000 0.000 0.190 299 E C 1.809 178.476 176.600 0.112 0.000 0.982 299 E CA 0.896 57.360 56.400 0.106 0.000 0.803 299 E CB 0.122 29.921 29.700 0.165 0.000 0.755 299 E HN 0.247 nan 8.360 nan 0.000 0.453 300 I N 1.423 122.052 120.570 0.099 0.000 2.439 300 I HA -0.173 3.997 4.170 0.000 0.000 0.251 300 I C 2.116 178.282 176.117 0.082 0.000 1.139 300 I CA 1.212 62.611 61.300 0.166 0.000 1.438 300 I CB -0.871 37.344 38.000 0.359 0.000 1.085 300 I HN 0.104 nan 8.210 nan 0.000 0.427 301 K N 0.957 121.233 120.400 -0.206 0.000 2.148 301 K HA -0.035 4.285 4.320 0.000 0.000 0.204 301 K C 2.141 178.689 176.600 -0.087 0.000 1.050 301 K CA 1.292 57.384 56.287 -0.326 0.000 0.942 301 K CB -0.071 32.117 32.500 -0.521 0.000 0.724 301 K HN 0.266 nan 8.250 nan 0.000 0.446 302 A N 0.951 123.753 122.820 -0.029 0.000 2.066 302 A HA -0.063 4.257 4.320 0.000 0.000 0.218 302 A C 1.953 179.579 177.584 0.070 0.000 1.157 302 A CA 0.990 53.039 52.037 0.020 0.000 0.670 302 A CB -0.338 18.688 19.000 0.044 0.000 0.804 302 A HN 0.155 nan 8.150 nan 0.000 0.453 303 I N -0.304 120.330 120.570 0.107 0.000 2.400 303 I HA -0.017 4.153 4.170 0.000 0.000 0.248 303 I C 1.630 177.791 176.117 0.073 0.000 1.109 303 I CA 0.296 61.668 61.300 0.120 0.000 1.425 303 I CB -0.267 37.797 38.000 0.107 0.000 1.094 303 I HN 0.294 nan 8.210 nan 0.000 0.425 304 A N 0.796 123.674 122.820 0.097 0.000 2.498 304 A HA 0.235 4.555 4.320 0.000 0.000 0.239 304 A C 0.609 178.152 177.584 -0.068 0.000 1.068 304 A CA 0.028 52.114 52.037 0.081 0.000 0.766 304 A CB 0.119 19.268 19.000 0.248 0.000 1.003 304 A HN 0.236 nan 8.150 nan 0.000 0.497 305 S N -0.041 115.467 115.700 -0.320 0.000 2.606 305 S HA 0.427 4.897 4.470 0.000 0.000 0.257 305 S C 0.480 174.910 174.600 -0.284 0.000 1.327 305 S CA 0.127 58.024 58.200 -0.505 0.000 0.984 305 S CB 0.267 62.807 63.200 -1.100 0.000 0.941 305 S HN 0.723 nan 8.310 nan 0.000 0.576 306 I N -0.072 120.394 120.570 -0.174 0.000 2.525 306 I HA 0.587 4.757 4.170 0.000 0.000 0.301 306 I C -2.431 173.771 176.117 0.141 0.000 0.992 306 I CA -2.648 58.668 61.300 0.026 0.000 1.162 306 I CB 1.142 39.140 38.000 -0.003 0.000 1.332 306 I HN 0.333 nan 8.210 nan 0.000 0.458 307 P HA 0.133 nan 4.420 nan 0.000 0.271 307 P C 0.464 177.878 177.300 0.190 0.000 1.216 307 P CA -0.132 63.049 63.100 0.134 0.000 0.771 307 P CB 1.186 32.935 31.700 0.082 0.000 0.864 308 T N 2.131 116.756 114.554 0.119 0.000 2.720 308 T HA -0.213 4.137 4.350 0.000 0.000 0.268 308 T C 1.538 176.324 174.700 0.143 0.000 1.037 308 T CA 2.185 64.366 62.100 0.136 0.000 1.144 308 T CB -0.438 68.457 68.868 0.044 0.000 0.864 308 T HN 0.687 nan 8.240 nan 0.000 0.444 309 E N 1.551 121.794 120.200 0.071 0.000 2.267 309 E HA -0.187 4.163 4.350 0.000 0.000 0.197 309 E C 2.056 178.620 176.600 -0.061 0.000 0.998 309 E CA 1.281 57.691 56.400 0.016 0.000 0.830 309 E CB -0.251 29.448 29.700 -0.001 0.000 0.751 309 E HN 0.457 nan 8.360 nan 0.000 0.491 310 R N -1.154 119.311 120.500 -0.059 0.000 2.128 310 R HA 0.026 4.366 4.340 0.000 0.000 0.211 310 R C 0.994 177.123 176.300 -0.286 0.000 1.067 310 R CA 0.867 56.837 56.100 -0.217 0.000 1.010 310 R CB 0.005 30.093 30.300 -0.352 0.000 0.922 310 R HN 0.324 nan 8.270 nan 0.000 0.457 311 Y N -1.427 118.870 120.300 -0.005 0.000 2.449 311 Y HA 0.180 4.730 4.550 0.000 0.000 0.254 311 Y C -0.109 175.974 175.900 0.306 0.000 1.140 311 Y CA -0.478 57.607 58.100 -0.026 0.000 1.272 311 Y CB 0.491 38.773 38.460 -0.298 0.000 1.114 311 Y HN -0.060 nan 8.280 nan 0.000 0.525 312 F N 0.654 120.707 119.950 0.171 0.000 2.436 312 F HA 0.591 5.118 4.527 -0.000 0.000 0.340 312 F C -1.399 174.400 175.800 -0.003 0.000 1.113 312 F CA -1.972 56.131 58.000 0.172 0.000 1.022 312 F CB 0.539 39.586 39.000 0.079 0.000 1.128 312 F HN -0.260 nan 8.300 nan 0.000 0.466 313 F N 4.229 123.676 119.950 -0.839 0.000 2.529 313 F HA 0.334 4.861 4.527 -0.000 0.000 0.320 313 F C -0.296 174.905 175.800 -0.999 0.000 1.118 313 F CA -0.894 56.692 58.000 -0.690 0.000 0.915 313 F CB 1.884 40.712 39.000 -0.286 0.000 1.161 313 F HN 0.502 nan 8.300 nan 0.000 0.445 314 N N 2.530 120.923 118.700 -0.512 0.000 2.446 314 N HA 0.620 5.360 4.740 0.000 0.000 0.265 314 N C -1.750 173.706 175.510 -0.091 0.000 0.975 314 N CA -0.534 52.356 53.050 -0.267 0.000 0.928 314 N CB 1.287 39.730 38.487 -0.073 0.000 1.160 314 N HN 0.460 nan 8.380 nan 0.000 0.495 315 V N 2.202 122.075 119.914 -0.068 0.000 2.448 315 V HA 0.386 4.506 4.120 0.000 0.000 0.295 315 V C 1.231 177.311 176.094 -0.023 0.000 1.025 315 V CA -0.487 61.784 62.300 -0.048 0.000 0.859 315 V CB 1.108 32.874 31.823 -0.096 0.000 0.988 315 V HN 0.779 nan 8.190 nan 0.000 0.431 316 S N 2.550 118.245 115.700 -0.008 0.000 2.383 316 S HA -0.116 4.354 4.470 0.000 0.000 0.229 316 S C 0.533 175.138 174.600 0.008 0.000 1.030 316 S CA 1.329 59.533 58.200 0.007 0.000 1.002 316 S CB -0.718 62.487 63.200 0.009 0.000 0.829 316 S HN 1.298 nan 8.310 nan 0.000 0.467 317 D N -1.225 119.171 120.400 -0.007 0.000 2.713 317 D HA 0.322 4.962 4.640 0.000 0.000 0.306 317 D C 0.067 176.347 176.300 -0.033 0.000 1.299 317 D CA -0.716 53.285 54.000 0.001 0.000 0.823 317 D CB 0.286 41.099 40.800 0.021 0.000 1.353 317 D HN -0.093 nan 8.370 nan 0.000 0.447 318 E N 0.049 120.236 120.200 -0.023 0.000 2.097 318 E HA -0.085 4.265 4.350 0.000 0.000 0.196 318 E C 1.970 178.519 176.600 -0.085 0.000 1.000 318 E CA 2.448 58.807 56.400 -0.069 0.000 0.804 318 E CB -0.443 29.232 29.700 -0.041 0.000 0.740 318 E HN 0.528 nan 8.360 nan 0.000 0.454 319 A N 0.887 123.677 122.820 -0.050 0.000 1.972 319 A HA -0.062 4.258 4.320 0.000 0.000 0.219 319 A C 2.312 179.872 177.584 -0.040 0.000 1.169 319 A CA 1.620 53.631 52.037 -0.043 0.000 0.635 319 A CB -0.715 18.272 19.000 -0.022 0.000 0.810 319 A HN 0.283 nan 8.150 nan 0.000 0.446 320 A N -0.596 122.200 122.820 -0.041 0.000 2.172 320 A HA 0.110 4.430 4.320 0.000 0.000 0.216 320 A C 2.000 179.548 177.584 -0.060 0.000 1.154 320 A CA 0.984 53.000 52.037 -0.036 0.000 0.701 320 A CB -0.517 18.465 19.000 -0.029 0.000 0.789 320 A HN 0.494 nan 8.150 nan 0.000 0.465 321 L N -1.234 119.917 121.223 -0.120 0.000 2.017 321 L HA -0.187 4.153 4.340 0.000 0.000 0.208 321 L C 2.498 179.380 176.870 0.020 0.000 1.073 321 L CA 1.203 55.908 54.840 -0.225 0.000 0.745 321 L CB -0.461 41.316 42.059 -0.471 0.000 0.894 321 L HN 0.486 nan 8.230 nan 0.000 0.432 322 L N 0.840 122.109 121.223 0.076 0.000 2.021 322 L HA -0.285 4.055 4.340 0.000 0.000 0.215 322 L C 2.572 179.502 176.870 0.100 0.000 1.074 322 L CA 2.311 57.228 54.840 0.128 0.000 0.760 322 L CB -0.709 41.378 42.059 0.047 0.000 0.889 322 L HN 0.475 nan 8.230 nan 0.000 0.433 323 E N -1.573 118.661 120.200 0.056 0.000 2.401 323 E HA -0.249 4.101 4.350 0.000 0.000 0.199 323 E C 1.467 178.108 176.600 0.069 0.000 1.023 323 E CA 1.086 57.515 56.400 0.048 0.000 0.859 323 E CB -0.140 29.580 29.700 0.033 0.000 0.780 323 E HN 0.327 nan 8.360 nan 0.000 0.523 324 K N 0.132 120.586 120.400 0.089 0.000 2.353 324 K HA 0.294 4.614 4.320 0.000 0.000 0.195 324 K C 1.576 178.222 176.600 0.076 0.000 1.031 324 K CA 0.631 56.965 56.287 0.079 0.000 1.079 324 K CB 0.394 32.905 32.500 0.019 0.000 0.857 324 K HN 0.223 nan 8.250 nan 0.000 0.535 325 A N 0.388 123.298 122.820 0.150 0.000 1.883 325 A HA -0.089 4.231 4.320 0.000 0.000 0.217 325 A C 2.252 179.858 177.584 0.037 0.000 1.186 325 A CA 2.085 54.142 52.037 0.033 0.000 0.624 325 A CB -1.104 17.846 19.000 -0.083 0.000 0.822 325 A HN 0.344 nan 8.150 nan 0.000 0.444 326 G N -1.380 107.434 108.800 0.023 0.000 2.408 326 G HA2 -0.076 3.884 3.960 0.000 0.000 0.217 326 G HA3 -0.076 3.884 3.960 0.000 0.000 0.217 326 G C 1.545 176.463 174.900 0.029 0.000 1.150 326 G CA 1.573 46.679 45.100 0.009 0.000 0.776 326 G HN 0.445 nan 8.290 nan 0.000 0.542 327 T N 1.315 115.902 114.554 0.054 0.000 2.708 327 T HA -0.122 4.228 4.350 0.000 0.000 0.266 327 T C 2.242 176.992 174.700 0.083 0.000 1.037 327 T CA 1.121 63.286 62.100 0.108 0.000 1.146 327 T CB -0.256 68.742 68.868 0.216 0.000 0.865 327 T HN 0.116 nan 8.240 nan 0.000 0.435 328 L N 1.644 122.821 121.223 -0.077 0.000 2.012 328 L HA 0.037 4.377 4.340 0.000 0.000 0.210 328 L C 2.586 179.435 176.870 -0.035 0.000 1.073 328 L CA 2.078 56.772 54.840 -0.243 0.000 0.748 328 L CB -1.236 40.550 42.059 -0.456 0.000 0.891 328 L HN 0.310 nan 8.230 nan 0.000 0.431 329 G N -1.361 107.501 108.800 0.102 0.000 2.418 329 G HA2 -0.258 3.702 3.960 0.000 0.000 0.217 329 G HA3 -0.258 3.702 3.960 0.000 0.000 0.217 329 G C 1.439 176.385 174.900 0.077 0.000 1.158 329 G CA 0.824 45.963 45.100 0.065 0.000 0.771 329 G HN 0.541 nan 8.290 nan 0.000 0.545 330 E N -0.335 119.909 120.200 0.073 0.000 2.077 330 E HA -0.163 4.187 4.350 0.000 0.000 0.193 330 E C 2.513 179.234 176.600 0.201 0.000 0.989 330 E CA 1.110 57.580 56.400 0.115 0.000 0.800 330 E CB -0.096 29.649 29.700 0.075 0.000 0.746 330 E HN 0.366 nan 8.360 nan 0.000 0.452 331 Q N 0.891 120.800 119.800 0.182 0.000 2.084 331 Q HA -0.113 4.227 4.340 0.000 0.000 0.202 331 Q C 1.925 178.088 176.000 0.272 0.000 0.978 331 Q CA 1.296 57.246 55.803 0.246 0.000 0.844 331 Q CB -0.092 28.870 28.738 0.373 0.000 0.898 331 Q HN 0.317 nan 8.270 nan 0.000 0.426 332 I N -0.484 120.190 120.570 0.173 0.000 2.315 332 I HA -0.223 3.947 4.170 0.000 0.000 0.248 332 I C 1.844 178.085 176.117 0.207 0.000 1.117 332 I CA 0.815 62.234 61.300 0.198 0.000 1.404 332 I CB -0.294 37.757 38.000 0.085 0.000 1.071 332 I HN 0.221 nan 8.210 nan 0.000 0.419 333 F N 2.067 122.056 119.950 0.065 0.000 2.134 333 F HA -0.230 4.297 4.527 0.000 0.000 0.299 333 F C 2.649 178.488 175.800 0.064 0.000 1.097 333 F CA 1.680 59.709 58.000 0.048 0.000 1.264 333 F CB -0.201 38.813 39.000 0.022 0.000 1.001 333 F HN 0.057 nan 8.300 nan 0.000 0.479 334 S N 0.146 115.948 115.700 0.170 0.000 2.701 334 S HA 0.158 4.628 4.470 0.000 0.000 0.220 334 S C 0.869 175.493 174.600 0.041 0.000 0.954 334 S CA -0.338 57.908 58.200 0.076 0.000 0.936 334 S CB -1.376 61.915 63.200 0.152 0.000 0.777 334 S HN 0.282 nan 8.310 nan 0.000 0.518 335 I N 0.000 120.605 120.570 0.058 0.000 2.984 335 I HA 0.000 4.170 4.170 0.000 0.000 0.288 335 I CA 0.000 61.358 61.300 0.096 0.000 1.566 335 I CB 0.000 38.099 38.000 0.165 0.000 1.214 335 I HN 0.000 nan 8.210 nan 0.000 0.494