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 1ck4_1_B DATA FIRST_RESID 145 DATA SEQUENCE TQLDIVIVLD GSNSIYPWES VIAFLNDLLK RMDIGPKQTQ VGIVQYGENV DATA SEQUENCE THEFNLNKYS STEEVLVAAN KIGRQGGLQT MTALGIDTAR KEAFTEARGA DATA SEQUENCE RRGVKKVMVI VTDGESHDNY RLKQVIQDCE DENIQRFSIA ILGHYNRGNL DATA SEQUENCE STEKFVEEIK SIASEPTEKH FFNVSDELAL VTIVKALGER IFALE 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 145 T HA 0.000 nan 4.350 nan 0.000 0.228 145 T C 0.000 174.806 174.700 0.177 0.000 1.109 145 T CA 0.000 62.161 62.100 0.102 0.000 1.349 145 T CB 0.000 68.958 68.868 0.150 0.000 0.612 146 Q N 7.354 127.248 119.800 0.156 0.000 2.361 146 Q HA 0.203 nan 4.340 nan 0.000 0.250 146 Q C -2.253 173.851 176.000 0.174 0.000 1.023 146 Q CA -0.459 55.432 55.803 0.146 0.000 0.915 146 Q CB 0.521 29.317 28.738 0.098 0.000 1.238 146 Q HN 0.221 8.568 8.270 0.129 0.000 0.451 147 L N 3.537 124.885 121.223 0.208 0.000 2.445 147 L HA 0.446 nan 4.340 nan 0.000 0.262 147 L C -2.308 174.663 176.870 0.169 0.000 0.974 147 L CA -1.038 53.906 54.840 0.172 0.000 0.822 147 L CB 4.318 46.461 42.059 0.140 0.000 1.339 147 L HN -0.367 7.999 8.230 0.227 0.000 0.409 148 D N 4.062 124.571 120.400 0.180 0.000 2.392 148 D HA 0.610 nan 4.640 nan 0.000 0.228 148 D C -1.357 175.109 176.300 0.277 0.000 1.074 148 D CA -0.355 53.778 54.000 0.221 0.000 0.838 148 D CB 1.543 42.513 40.800 0.284 0.000 1.067 148 D HN 0.039 8.512 8.370 0.172 0.000 0.511 149 I N 3.763 124.440 120.570 0.179 0.000 2.433 149 I HA 0.693 nan 4.170 nan 0.000 0.292 149 I C -1.678 174.478 176.117 0.065 0.000 1.001 149 I CA -1.053 60.340 61.300 0.156 0.000 1.119 149 I CB 2.973 41.014 38.000 0.067 0.000 1.289 149 I HN 0.982 9.167 8.210 0.144 0.111 0.438 150 V N 6.617 126.577 119.914 0.077 0.000 2.444 150 V HA 0.610 nan 4.120 nan 0.000 0.294 150 V C -1.110 174.998 176.094 0.024 0.000 1.022 150 V CA -1.423 60.835 62.300 -0.071 0.000 0.850 150 V CB 2.034 33.666 31.823 -0.318 0.000 0.992 150 V HN 0.799 9.136 8.190 0.245 0.000 0.426 151 I N 7.659 128.215 120.570 -0.024 0.000 2.325 151 I HA 0.367 nan 4.170 nan 0.000 0.291 151 I C -1.284 174.849 176.117 0.026 0.000 1.019 151 I CA -0.171 61.139 61.300 0.016 0.000 1.302 151 I CB 0.979 38.968 38.000 -0.018 0.000 1.401 151 I HN 0.306 8.466 8.210 -0.084 0.000 0.485 152 V N 8.181 128.154 119.914 0.098 0.000 2.311 152 V HA 0.511 nan 4.120 nan 0.000 0.275 152 V C -1.666 174.575 176.094 0.244 0.000 1.022 152 V CA -1.331 61.060 62.300 0.151 0.000 0.830 152 V CB -0.306 31.592 31.823 0.125 0.000 1.012 152 V HN 0.751 9.015 8.190 0.123 0.000 0.452 153 L N 8.388 129.742 121.223 0.219 0.000 2.287 153 L HA 0.725 nan 4.340 nan 0.000 0.287 153 L C -2.025 174.826 176.870 -0.032 0.000 1.022 153 L CA -1.737 53.189 54.840 0.143 0.000 0.814 153 L CB 3.018 45.128 42.059 0.085 0.000 1.217 153 L HN 0.805 9.144 8.230 0.182 0.000 0.420 154 D N 7.729 128.050 120.400 -0.131 0.000 2.346 154 D HA 0.052 nan 4.640 nan 0.000 0.260 154 D C 0.744 176.920 176.300 -0.206 0.000 1.252 154 D CA -0.024 53.646 54.000 -0.550 0.000 0.895 154 D CB 0.546 41.242 40.800 -0.173 0.000 1.097 154 D HN 0.391 8.793 8.370 0.053 0.000 0.489 155 G N 6.052 114.673 108.800 -0.298 0.000 3.609 155 G HA2 0.187 nan 3.960 nan 0.000 0.280 155 G HA3 0.187 nan 3.960 nan 0.000 0.280 155 G C -0.649 174.158 174.900 -0.155 0.000 1.155 155 G CA -0.734 44.322 45.100 -0.073 0.000 0.876 155 G HN 0.684 8.601 8.290 -0.622 0.000 0.535 156 S N 1.267 116.880 115.700 -0.145 0.000 2.658 156 S HA -0.226 nan 4.470 nan 0.000 0.249 156 S C 0.282 174.830 174.600 -0.087 0.000 1.363 156 S CA 1.424 59.557 58.200 -0.112 0.000 0.964 156 S CB 0.850 64.002 63.200 -0.081 0.000 0.973 156 S HN -0.395 7.994 8.310 -0.180 -0.187 0.588 157 N N -1.021 117.624 118.700 -0.092 0.000 2.422 157 N HA 0.020 nan 4.740 nan 0.000 0.181 157 N C 0.865 176.330 175.510 -0.073 0.000 1.080 157 N CA 1.586 54.586 53.050 -0.084 0.000 0.893 157 N CB 0.348 38.782 38.487 -0.088 0.000 0.973 157 N HN 0.306 8.629 8.380 -0.094 0.000 0.456 158 S N -0.727 114.892 115.700 -0.134 0.000 2.458 158 S HA -0.068 nan 4.470 nan 0.000 0.223 158 S C 0.096 174.722 174.600 0.042 0.000 1.019 158 S CA 1.671 59.742 58.200 -0.216 0.000 0.937 158 S CB 0.973 63.747 63.200 -0.710 0.000 0.788 158 S HN -0.803 7.390 8.310 -0.131 0.038 0.511 159 I N 3.359 123.998 120.570 0.114 0.000 2.691 159 I HA -0.312 nan 4.170 nan 0.000 0.288 159 I C -0.448 175.833 176.117 0.273 0.000 1.143 159 I CA 0.780 62.191 61.300 0.185 0.000 1.364 159 I CB -2.054 36.074 38.000 0.213 0.000 1.435 159 I HN -0.512 7.749 8.210 0.085 0.000 0.551 160 Y N 11.389 131.763 120.300 0.123 0.000 2.109 160 Y HA -0.093 nan 4.550 nan 0.000 0.281 160 Y C -2.056 173.931 175.900 0.145 0.000 1.113 160 Y CA 2.314 60.488 58.100 0.123 0.000 1.098 160 Y CB -1.757 36.766 38.460 0.104 0.000 0.996 160 Y HN -0.320 8.335 8.280 0.318 -0.185 0.485 161 P HA -0.020 nan 4.420 nan 0.000 0.267 161 P C -0.013 177.205 177.300 -0.137 0.000 1.328 161 P CA -0.282 62.520 63.100 -0.497 0.000 0.990 161 P CB -0.964 30.549 31.700 -0.312 0.000 1.168 162 W N 6.674 127.838 121.300 -0.226 0.000 2.388 162 W HA -0.381 nan 4.660 nan 0.000 0.294 162 W C -0.053 176.420 176.519 -0.076 0.000 1.212 162 W CA 3.480 60.765 57.345 -0.100 0.000 1.271 162 W CB 0.447 29.869 29.460 -0.063 0.000 1.126 162 W HN 0.476 8.667 8.180 0.014 -0.003 0.535 163 E N -3.324 116.859 120.200 -0.028 0.000 2.267 163 E HA -0.406 nan 4.350 nan 0.000 0.197 163 E C 1.858 178.366 176.600 -0.152 0.000 0.998 163 E CA 2.591 58.938 56.400 -0.087 0.000 0.830 163 E CB -1.474 28.206 29.700 -0.033 0.000 0.751 163 E HN 0.423 8.788 8.360 0.028 0.011 0.491 164 S N -0.223 115.378 115.700 -0.164 0.000 2.395 164 S HA -0.154 nan 4.470 nan 0.000 0.225 164 S C 1.770 176.276 174.600 -0.156 0.000 1.027 164 S CA 3.382 61.501 58.200 -0.134 0.000 0.965 164 S CB 0.051 63.183 63.200 -0.114 0.000 0.812 164 S HN -0.448 7.581 8.310 -0.159 0.186 0.482 165 V N 3.262 122.998 119.914 -0.296 0.000 2.407 165 V HA -0.245 nan 4.120 nan 0.000 0.245 165 V C 1.151 177.101 176.094 -0.240 0.000 1.041 165 V CA 3.644 65.762 62.300 -0.303 0.000 1.040 165 V CB -0.341 31.143 31.823 -0.565 0.000 0.671 165 V HN -0.614 7.251 8.190 -0.381 0.096 0.455 166 I N -1.323 118.999 120.570 -0.413 0.000 2.361 166 I HA -0.367 nan 4.170 nan 0.000 0.251 166 I C 1.929 177.971 176.117 -0.125 0.000 1.133 166 I CA 1.749 62.889 61.300 -0.266 0.000 1.413 166 I CB -2.316 35.528 38.000 -0.260 0.000 1.073 166 I HN -0.190 7.667 8.210 -0.588 0.000 0.424 167 A N 0.501 123.263 122.820 -0.097 0.000 1.929 167 A HA -0.210 nan 4.320 nan 0.000 0.216 167 A C 1.716 179.291 177.584 -0.016 0.000 1.176 167 A CA 3.050 55.056 52.037 -0.052 0.000 0.628 167 A CB -1.085 17.890 19.000 -0.041 0.000 0.816 167 A HN -0.089 7.782 8.150 -0.131 0.201 0.444 168 F N 0.034 119.894 119.950 -0.150 0.000 2.134 168 F HA -0.352 nan 4.527 nan 0.000 0.299 168 F C 1.304 177.027 175.800 -0.128 0.000 1.097 168 F CA 3.084 61.000 58.000 -0.140 0.000 1.264 168 F CB 0.221 39.126 39.000 -0.159 0.000 1.001 168 F HN -0.558 7.713 8.300 0.100 0.090 0.479 169 L N -2.400 118.692 121.223 -0.217 0.000 2.093 169 L HA -0.520 nan 4.340 nan 0.000 0.208 169 L C 1.886 178.622 176.870 -0.224 0.000 1.085 169 L CA 2.991 57.651 54.840 -0.299 0.000 0.755 169 L CB -0.701 41.286 42.059 -0.120 0.000 0.904 169 L HN 0.249 8.472 8.230 -0.011 0.000 0.435 170 N N -0.097 118.515 118.700 -0.147 0.000 2.058 170 N HA -0.379 nan 4.740 nan 0.000 0.191 170 N C 1.858 177.291 175.510 -0.129 0.000 1.037 170 N CA 3.815 56.798 53.050 -0.110 0.000 0.848 170 N CB -0.160 38.279 38.487 -0.080 0.000 1.021 170 N HN -0.186 8.044 8.380 -0.123 0.076 0.422 171 D N 0.156 120.467 120.400 -0.149 0.000 2.178 171 D HA -0.240 nan 4.640 nan 0.000 0.201 171 D C 1.910 178.100 176.300 -0.184 0.000 0.980 171 D CA 2.894 56.809 54.000 -0.141 0.000 0.842 171 D CB -0.428 40.302 40.800 -0.117 0.000 0.948 171 D HN -0.251 8.032 8.370 -0.146 0.000 0.472 172 L N -1.952 119.094 121.223 -0.294 0.000 2.044 172 L HA -0.169 nan 4.340 nan 0.000 0.205 172 L C 2.261 179.027 176.870 -0.174 0.000 1.075 172 L CA 2.544 57.196 54.840 -0.312 0.000 0.747 172 L CB 0.282 42.009 42.059 -0.553 0.000 0.903 172 L HN -0.692 7.211 8.230 -0.363 0.109 0.435 173 L N -1.852 119.282 121.223 -0.148 0.000 2.072 173 L HA -0.371 nan 4.340 nan 0.000 0.205 173 L C 1.891 178.731 176.870 -0.050 0.000 1.079 173 L CA 2.977 57.778 54.840 -0.065 0.000 0.752 173 L CB -0.176 41.858 42.059 -0.042 0.000 0.906 173 L HN 0.081 8.198 8.230 -0.187 0.000 0.436 174 K N -0.844 119.514 120.400 -0.070 0.000 2.442 174 K HA -0.291 nan 4.320 nan 0.000 0.199 174 K C 0.768 177.334 176.600 -0.057 0.000 1.044 174 K CA 2.581 58.832 56.287 -0.061 0.000 0.941 174 K CB -0.631 31.829 32.500 -0.066 0.000 0.759 174 K HN 0.199 8.396 8.250 -0.089 0.000 0.472 175 R N -1.438 119.028 120.500 -0.057 0.000 2.246 175 R HA -0.034 nan 4.340 nan 0.000 0.199 175 R C 0.308 176.569 176.300 -0.065 0.000 0.984 175 R CA 0.596 56.662 56.100 -0.057 0.000 1.015 175 R CB 0.875 31.142 30.300 -0.054 0.000 0.930 175 R HN -0.538 7.629 8.270 -0.062 0.066 0.475 176 M N -1.419 118.160 119.600 -0.035 0.000 2.159 176 M HA -0.055 nan 4.480 nan 0.000 0.293 176 M C -1.441 174.821 176.300 -0.064 0.000 1.186 176 M CA 0.328 55.598 55.300 -0.049 0.000 1.073 176 M CB 1.000 33.652 32.600 0.087 0.000 1.419 176 M HN -0.542 7.586 8.290 -0.017 0.151 0.490 177 D N 1.051 121.404 120.400 -0.079 0.000 2.454 177 D HA 0.261 nan 4.640 nan 0.000 0.247 177 D C -1.421 174.877 176.300 -0.004 0.000 1.129 177 D CA -1.091 52.876 54.000 -0.055 0.000 0.877 177 D CB 0.745 41.494 40.800 -0.086 0.000 1.082 177 D HN 0.045 8.347 8.370 -0.114 0.000 0.537 178 I N 4.785 125.365 120.570 0.016 0.000 2.331 178 I HA 0.692 nan 4.170 nan 0.000 0.292 178 I C -0.543 175.599 176.117 0.041 0.000 0.998 178 I CA -1.101 60.228 61.300 0.048 0.000 1.267 178 I CB 0.133 38.168 38.000 0.057 0.000 1.386 178 I HN 0.184 8.395 8.210 0.002 0.000 0.476 179 G N 4.801 113.632 108.800 0.053 0.000 2.355 179 G HA2 0.164 nan 3.960 nan 0.000 0.296 179 G HA3 0.164 nan 3.960 nan 0.000 0.296 179 G C -2.536 172.392 174.900 0.047 0.000 1.507 179 G CA 0.496 45.621 45.100 0.042 0.000 0.823 179 G HN 0.355 8.685 8.290 0.068 0.000 0.569 180 P HA -0.179 nan 4.420 nan 0.000 0.218 180 P C 0.132 177.456 177.300 0.040 0.000 1.146 180 P CA 1.779 64.901 63.100 0.037 0.000 0.813 180 P CB 0.340 32.055 31.700 0.025 0.000 0.778 181 K N -5.818 114.602 120.400 0.034 0.000 2.358 181 K HA 0.096 nan 4.320 nan 0.000 0.197 181 K C -0.301 176.321 176.600 0.036 0.000 1.025 181 K CA 0.110 56.416 56.287 0.032 0.000 1.104 181 K CB -0.719 31.793 32.500 0.020 0.000 0.855 181 K HN 0.248 8.474 8.250 0.029 0.042 0.531 182 Q N -1.897 117.929 119.800 0.044 0.000 3.083 182 Q HA 0.502 nan 4.340 nan 0.000 0.205 182 Q C -0.853 175.203 176.000 0.093 0.000 1.165 182 Q CA -1.151 54.680 55.803 0.047 0.000 0.365 182 Q CB 2.078 30.826 28.738 0.017 0.000 5.649 182 Q HN -0.426 7.691 8.270 0.046 0.181 0.298 183 T N -0.219 114.405 114.554 0.116 0.000 2.922 183 T HA 0.374 nan 4.350 nan 0.000 0.285 183 T C -1.260 173.528 174.700 0.147 0.000 1.005 183 T CA -1.491 60.720 62.100 0.185 0.000 1.061 183 T CB 1.245 70.310 68.868 0.329 0.000 1.007 183 T HN -0.082 8.206 8.240 0.079 0.000 0.502 184 Q N 3.446 123.336 119.800 0.152 0.000 2.353 184 Q HA 0.577 nan 4.340 nan 0.000 0.268 184 Q C -1.970 174.120 176.000 0.150 0.000 1.045 184 Q CA -0.885 55.001 55.803 0.137 0.000 0.811 184 Q CB 4.188 32.995 28.738 0.115 0.000 1.305 184 Q HN 0.736 9.105 8.270 0.165 0.000 0.447 185 V N 2.680 122.704 119.914 0.184 0.000 2.604 185 V HA 0.809 nan 4.120 nan 0.000 0.305 185 V C -1.465 174.807 176.094 0.296 0.000 1.043 185 V CA -1.855 60.565 62.300 0.200 0.000 0.888 185 V CB 3.025 34.982 31.823 0.223 0.000 0.995 185 V HN 0.571 8.882 8.190 0.202 0.000 0.429 186 G N 4.078 112.936 108.800 0.097 0.000 2.524 186 G HA2 0.963 nan 3.960 nan 0.000 0.310 186 G HA3 0.963 nan 3.960 nan 0.000 0.310 186 G C -2.911 171.786 174.900 -0.339 0.000 1.279 186 G CA -1.667 43.410 45.100 -0.037 0.000 0.974 186 G HN 0.555 8.856 8.290 0.017 0.000 0.484 187 I N 1.797 121.921 120.570 -0.743 0.000 2.498 187 I HA 0.701 nan 4.170 nan 0.000 0.290 187 I C -1.733 174.186 176.117 -0.330 0.000 1.032 187 I CA -1.119 59.839 61.300 -0.571 0.000 1.073 187 I CB 3.620 41.151 38.000 -0.781 0.000 1.251 187 I HN 0.308 7.916 8.210 -1.004 0.000 0.426 188 V N 6.514 126.320 119.914 -0.182 0.000 2.495 188 V HA 0.584 nan 4.120 nan 0.000 0.298 188 V C -2.120 173.957 176.094 -0.028 0.000 1.031 188 V CA -1.811 60.404 62.300 -0.141 0.000 0.871 188 V CB 2.244 33.975 31.823 -0.153 0.000 0.988 188 V HN 0.996 9.099 8.190 -0.145 0.000 0.432 189 Q N 7.148 126.943 119.800 -0.009 0.000 2.345 189 Q HA 0.942 nan 4.340 nan 0.000 0.268 189 Q C -2.369 173.688 176.000 0.095 0.000 1.054 189 Q CA -2.125 53.712 55.803 0.057 0.000 0.835 189 Q CB 4.367 33.136 28.738 0.052 0.000 1.339 189 Q HN 0.751 8.987 8.270 -0.057 0.000 0.447 190 Y N -0.148 120.152 120.300 -0.000 0.000 2.609 190 Y HA 0.904 nan 4.550 nan 0.000 0.342 190 Y C -1.962 173.939 175.900 0.001 0.000 1.058 190 Y CA -3.044 55.047 58.100 -0.015 0.000 1.055 190 Y CB 3.761 42.210 38.460 -0.018 0.000 1.292 190 Y HN 0.761 8.954 8.280 -0.146 0.000 0.476 191 G N -0.900 107.918 108.800 0.030 0.000 3.100 191 G HA2 -0.032 nan 3.960 nan 0.000 0.233 191 G HA3 -0.032 nan 3.960 nan 0.000 0.233 191 G C -0.708 174.193 174.900 0.003 0.000 3.794 191 G CA 0.812 45.873 45.100 -0.065 0.000 0.453 191 G HN 0.095 8.495 8.290 0.184 0.000 0.329 192 E N 1.735 121.968 120.200 0.055 0.000 4.386 192 E HA -0.480 nan 4.350 nan 0.000 0.158 192 E C -1.165 175.458 176.600 0.039 0.000 1.059 192 E CA 2.289 58.697 56.400 0.014 0.000 2.597 192 E CB -0.116 29.567 29.700 -0.028 0.000 1.637 192 E HN 0.346 8.785 8.360 0.131 0.000 0.562 193 N N -1.245 117.481 118.700 0.042 0.000 2.469 193 N HA 0.169 nan 4.740 nan 0.000 0.286 193 N C -2.300 173.247 175.510 0.062 0.000 1.275 193 N CA -0.653 52.421 53.050 0.040 0.000 0.790 193 N CB 3.651 42.149 38.487 0.019 0.000 1.446 193 N HN -0.400 7.898 8.380 0.031 0.100 0.501 194 V N -0.956 118.980 119.914 0.036 0.000 2.459 194 V HA 0.596 nan 4.120 nan 0.000 0.295 194 V C -0.338 175.733 176.094 -0.038 0.000 1.029 194 V CA -1.415 60.889 62.300 0.008 0.000 0.874 194 V CB 1.609 33.406 31.823 -0.043 0.000 0.985 194 V HN 0.196 8.401 8.190 0.025 0.000 0.438 195 T N 4.068 118.583 114.554 -0.065 0.000 2.861 195 T HA 0.460 nan 4.350 nan 0.000 0.287 195 T C -0.952 173.667 174.700 -0.135 0.000 1.003 195 T CA -1.573 60.496 62.100 -0.052 0.000 0.977 195 T CB 2.989 71.859 68.868 0.003 0.000 0.996 195 T HN 0.853 9.067 8.240 -0.044 0.000 0.448 196 H N 6.290 125.365 119.070 0.009 0.000 2.761 196 H HA 0.231 nan 4.556 nan 0.000 0.284 196 H C 0.090 175.419 175.328 0.003 0.000 1.105 196 H CA 0.369 56.407 56.048 -0.016 0.000 1.352 196 H CB 0.210 29.964 29.762 -0.013 0.000 1.423 196 H HN 0.491 8.867 8.280 0.159 0.000 0.464 197 E N 4.581 124.802 120.200 0.036 0.000 2.072 197 E HA -0.114 nan 4.350 nan 0.000 0.191 197 E C 0.042 176.788 176.600 0.244 0.000 0.985 197 E CA 2.162 58.612 56.400 0.083 0.000 0.801 197 E CB 1.400 31.096 29.700 -0.006 0.000 0.750 197 E HN 0.289 8.613 8.360 -0.059 0.000 0.452 198 F N -7.448 112.580 119.950 0.130 0.000 2.672 198 F HA 0.237 nan 4.527 nan 0.000 0.311 198 F C -2.928 172.905 175.800 0.055 0.000 1.113 198 F CA -1.957 56.102 58.000 0.099 0.000 0.996 198 F CB 0.895 40.017 39.000 0.203 0.000 1.286 198 F HN -0.770 7.420 8.300 -0.185 0.000 0.441 199 N N 0.674 119.509 118.700 0.225 0.000 2.399 199 N HA 0.281 nan 4.740 nan 0.000 0.250 199 N C 1.036 176.631 175.510 0.142 0.000 1.272 199 N CA -0.368 52.737 53.050 0.092 0.000 0.928 199 N CB 0.422 38.903 38.487 -0.011 0.000 1.158 199 N HN 0.288 8.774 8.380 0.177 0.000 0.463 200 L N 1.239 122.490 121.223 0.046 0.000 2.127 200 L HA -0.274 nan 4.340 nan 0.000 0.211 200 L C -0.003 176.907 176.870 0.065 0.000 1.089 200 L CA 2.558 57.431 54.840 0.055 0.000 0.757 200 L CB -0.188 41.864 42.059 -0.012 0.000 0.899 200 L HN 0.264 8.484 8.230 -0.016 0.000 0.434 201 N N -5.815 112.895 118.700 0.017 0.000 2.230 201 N HA -0.073 nan 4.740 nan 0.000 0.202 201 N C 0.786 176.245 175.510 -0.085 0.000 1.119 201 N CA -0.097 52.946 53.050 -0.012 0.000 0.851 201 N CB 0.315 38.792 38.487 -0.016 0.000 0.990 201 N HN -0.574 7.780 8.380 0.001 0.027 0.497 202 K N 1.053 121.365 120.400 -0.145 0.000 2.032 202 K HA -0.285 nan 4.320 nan 0.000 0.209 202 K C -0.127 176.047 176.600 -0.710 0.000 1.048 202 K CA 2.695 58.711 56.287 -0.453 0.000 0.927 202 K CB 0.389 32.533 32.500 -0.595 0.000 0.712 202 K HN -0.436 7.595 8.250 -0.043 0.193 0.441 203 Y N -2.421 117.833 120.300 -0.077 0.000 2.364 203 Y HA 0.103 nan 4.550 nan 0.000 0.340 203 Y C -0.995 174.874 175.900 -0.051 0.000 0.975 203 Y CA -1.365 56.671 58.100 -0.107 0.000 1.089 203 Y CB 2.013 40.342 38.460 -0.218 0.000 1.192 203 Y HN -0.297 7.872 8.280 -0.186 0.000 0.454 204 S N 1.487 117.246 115.700 0.099 0.000 2.561 204 S HA 0.081 nan 4.470 nan 0.000 0.245 204 S C -0.673 173.957 174.600 0.049 0.000 1.001 204 S CA -0.797 57.437 58.200 0.058 0.000 1.002 204 S CB 0.816 64.034 63.200 0.029 0.000 0.805 204 S HN -0.001 8.375 8.310 0.110 0.000 0.458 205 S N -0.309 115.424 115.700 0.054 0.000 2.552 205 S HA 0.049 nan 4.470 nan 0.000 0.272 205 S C 0.418 175.013 174.600 -0.009 0.000 1.150 205 S CA -0.199 58.011 58.200 0.016 0.000 0.849 205 S CB 2.045 65.246 63.200 0.001 0.000 1.113 205 S HN -0.679 7.609 8.310 0.090 0.077 0.458 206 T N 4.049 118.590 114.554 -0.021 0.000 2.821 206 T HA -0.228 nan 4.350 nan 0.000 0.267 206 T C 1.232 175.885 174.700 -0.077 0.000 1.046 206 T CA 4.253 66.330 62.100 -0.039 0.000 1.139 206 T CB -0.177 68.671 68.868 -0.033 0.000 0.871 206 T HN 0.740 8.970 8.240 -0.017 0.000 0.454 207 E N 2.508 122.662 120.200 -0.076 0.000 2.051 207 E HA -0.398 nan 4.350 nan 0.000 0.192 207 E C 2.243 178.748 176.600 -0.159 0.000 0.991 207 E CA 3.108 59.451 56.400 -0.096 0.000 0.799 207 E CB -1.271 28.386 29.700 -0.072 0.000 0.748 207 E HN 0.020 8.346 8.360 -0.057 0.000 0.449 208 E N -0.759 119.335 120.200 -0.178 0.000 2.153 208 E HA -0.286 nan 4.350 nan 0.000 0.194 208 E C 2.761 178.953 176.600 -0.681 0.000 0.988 208 E CA 2.840 59.039 56.400 -0.336 0.000 0.811 208 E CB -0.164 29.433 29.700 -0.171 0.000 0.746 208 E HN -0.590 7.702 8.360 -0.114 0.000 0.466 209 V N 0.554 120.189 119.914 -0.465 0.000 2.453 209 V HA -0.265 nan 4.120 nan 0.000 0.247 209 V C 1.685 177.581 176.094 -0.331 0.000 1.048 209 V CA 4.240 66.241 62.300 -0.498 0.000 1.049 209 V CB -0.678 31.065 31.823 -0.133 0.000 0.672 209 V HN -0.434 7.492 8.190 -0.254 0.111 0.457 210 L N -1.158 119.937 121.223 -0.213 0.000 2.093 210 L HA -0.380 nan 4.340 nan 0.000 0.208 210 L C 2.124 178.902 176.870 -0.153 0.000 1.085 210 L CA 3.526 58.285 54.840 -0.134 0.000 0.755 210 L CB -0.620 41.377 42.059 -0.103 0.000 0.904 210 L HN -0.191 7.836 8.230 -0.199 0.083 0.435 211 V N -0.881 118.898 119.914 -0.225 0.000 2.295 211 V HA -0.484 nan 4.120 nan 0.000 0.246 211 V C 1.772 177.741 176.094 -0.209 0.000 1.049 211 V CA 4.227 66.408 62.300 -0.199 0.000 1.024 211 V CB -0.934 30.757 31.823 -0.219 0.000 0.648 211 V HN -0.023 7.994 8.190 -0.269 0.011 0.447 212 A N -2.084 120.499 122.820 -0.395 0.000 1.877 212 A HA -0.276 nan 4.320 nan 0.000 0.216 212 A C 2.324 179.938 177.584 0.049 0.000 1.186 212 A CA 2.972 54.839 52.037 -0.284 0.000 0.620 212 A CB -0.739 17.796 19.000 -0.774 0.000 0.822 212 A HN -0.418 7.362 8.150 -0.617 0.000 0.443 213 A N -1.649 121.228 122.820 0.094 0.000 1.972 213 A HA -0.263 nan 4.320 nan 0.000 0.219 213 A C 2.207 179.848 177.584 0.096 0.000 1.169 213 A CA 2.753 54.915 52.037 0.208 0.000 0.635 213 A CB -0.501 18.598 19.000 0.166 0.000 0.810 213 A HN 0.328 8.438 8.150 -0.066 0.000 0.446 214 N N -2.931 115.786 118.700 0.029 0.000 2.550 214 N HA -0.126 nan 4.740 nan 0.000 0.186 214 N C 1.014 176.558 175.510 0.057 0.000 1.110 214 N CA 2.214 55.276 53.050 0.021 0.000 0.912 214 N CB 0.286 38.764 38.487 -0.014 0.000 0.968 214 N HN -0.210 8.148 8.380 -0.011 0.015 0.448 215 K N -2.143 118.302 120.400 0.074 0.000 2.374 215 K HA 0.029 nan 4.320 nan 0.000 0.196 215 K C -0.581 176.106 176.600 0.146 0.000 1.023 215 K CA -0.304 56.038 56.287 0.092 0.000 1.103 215 K CB 0.621 33.159 32.500 0.063 0.000 0.848 215 K HN -0.635 7.471 8.250 0.070 0.186 0.528 216 I N 1.361 122.050 120.570 0.198 0.000 2.471 216 I HA -0.139 nan 4.170 nan 0.000 0.286 216 I C -0.352 175.991 176.117 0.378 0.000 1.079 216 I CA 0.631 62.086 61.300 0.258 0.000 1.398 216 I CB 0.671 38.836 38.000 0.276 0.000 1.403 216 I HN -0.846 7.313 8.210 0.180 0.159 0.530 217 G N 5.460 114.383 108.800 0.205 0.000 2.400 217 G HA2 0.272 nan 3.960 nan 0.000 0.333 217 G HA3 0.272 nan 3.960 nan 0.000 0.333 217 G C -2.049 172.647 174.900 -0.340 0.000 1.143 217 G CA -1.458 43.639 45.100 -0.005 0.000 0.914 217 G HN 0.134 8.505 8.290 0.137 0.000 0.480 218 R N 0.775 120.525 120.500 -1.250 0.000 2.446 218 R HA -0.196 nan 4.340 nan 0.000 0.314 218 R C 0.547 176.461 176.300 -0.643 0.000 1.003 218 R CA 0.676 55.831 56.100 -1.575 0.000 1.018 218 R CB -0.701 28.330 30.300 -2.115 0.000 0.945 218 R HN -0.056 7.270 8.270 -1.574 0.000 0.419 219 Q N 7.608 127.178 119.800 -0.382 0.000 2.172 219 Q HA -0.237 nan 4.340 nan 0.000 0.200 219 Q C 0.422 176.302 176.000 -0.201 0.000 0.964 219 Q CA 0.288 55.960 55.803 -0.218 0.000 0.855 219 Q CB 0.473 29.139 28.738 -0.120 0.000 0.918 219 Q HN 0.529 8.965 8.270 -0.338 -0.369 0.444 220 G N -0.094 108.568 108.800 -0.229 0.000 2.719 220 G HA2 -0.267 nan 3.960 nan 0.000 0.686 220 G HA3 -0.267 nan 3.960 nan 0.000 0.686 220 G C -2.163 172.663 174.900 -0.124 0.000 1.201 220 G CA -0.719 44.278 45.100 -0.172 0.000 0.768 220 G HN -0.458 7.664 8.290 -0.280 0.000 0.629 221 G N -2.782 105.953 108.800 -0.108 0.000 2.655 221 G HA2 0.117 nan 3.960 nan 0.000 0.296 221 G HA3 0.117 nan 3.960 nan 0.000 0.296 221 G C -2.169 172.679 174.900 -0.087 0.000 1.485 221 G CA 0.021 45.068 45.100 -0.089 0.000 0.869 221 G HN -0.476 7.747 8.290 -0.111 0.000 0.540 222 L N -2.058 119.110 121.223 -0.093 0.000 2.463 222 L HA 0.115 nan 4.340 nan 0.000 0.219 222 L C -0.722 176.054 176.870 -0.157 0.000 1.088 222 L CA 0.149 54.934 54.840 -0.093 0.000 0.849 222 L CB 1.259 43.270 42.059 -0.079 0.000 1.012 222 L HN -0.447 8.209 8.230 -0.094 -0.482 0.468 223 Q N -3.023 116.628 119.800 -0.248 0.000 2.337 223 Q HA 0.190 nan 4.340 nan 0.000 0.270 223 Q C -1.176 174.727 176.000 -0.162 0.000 1.043 223 Q CA -1.782 53.687 55.803 -0.556 0.000 0.794 223 Q CB 2.318 30.581 28.738 -0.792 0.000 1.281 223 Q HN -0.571 7.561 8.270 -0.174 0.033 0.446 224 T N 6.529 121.128 114.554 0.075 0.000 2.739 224 T HA 0.201 nan 4.350 nan 0.000 0.298 224 T C -0.828 174.033 174.700 0.270 0.000 0.929 224 T CA 0.484 62.707 62.100 0.204 0.000 1.014 224 T CB -0.058 68.943 68.868 0.221 0.000 0.914 224 T HN 0.205 8.616 8.240 0.286 0.000 0.509 225 M N 8.129 127.906 119.600 0.294 0.000 3.428 225 M HA 0.417 nan 4.480 nan 0.000 0.229 225 M C 0.668 176.926 176.300 -0.070 0.000 1.299 225 M CA -2.678 52.710 55.300 0.145 0.000 1.405 225 M CB -2.568 30.089 32.600 0.096 0.000 1.119 225 M HN 0.419 8.925 8.290 0.361 0.000 0.613 226 T N 4.326 118.835 114.554 -0.075 0.000 2.720 226 T HA -0.334 nan 4.350 nan 0.000 0.268 226 T C 1.080 175.529 174.700 -0.420 0.000 1.037 226 T CA 5.158 66.987 62.100 -0.453 0.000 1.144 226 T CB -0.300 68.538 68.868 -0.050 0.000 0.864 226 T HN -0.344 7.919 8.240 0.123 0.050 0.444 227 A N -0.018 122.664 122.820 -0.230 0.000 1.972 227 A HA -0.152 nan 4.320 nan 0.000 0.219 227 A C 1.739 179.209 177.584 -0.190 0.000 1.169 227 A CA 2.667 54.586 52.037 -0.197 0.000 0.635 227 A CB -0.968 17.912 19.000 -0.200 0.000 0.810 227 A HN 0.103 8.153 8.150 -0.168 0.000 0.446 228 L N -1.459 119.649 121.223 -0.192 0.000 2.005 228 L HA -0.295 nan 4.340 nan 0.000 0.207 228 L C 1.966 178.732 176.870 -0.172 0.000 1.072 228 L CA 2.634 57.396 54.840 -0.131 0.000 0.744 228 L CB -0.504 41.512 42.059 -0.070 0.000 0.895 228 L HN -0.654 7.491 8.230 -0.195 -0.032 0.433 229 G N -1.401 107.196 108.800 -0.338 0.000 2.469 229 G HA2 -0.415 nan 3.960 nan 0.000 0.219 229 G HA3 -0.415 nan 3.960 nan 0.000 0.219 229 G C 1.448 176.223 174.900 -0.208 0.000 1.150 229 G CA 2.307 47.210 45.100 -0.328 0.000 0.763 229 G HN -0.309 7.686 8.290 -0.493 0.000 0.561 230 I N 1.569 122.004 120.570 -0.225 0.000 2.202 230 I HA -0.560 nan 4.170 nan 0.000 0.242 230 I C 1.121 177.218 176.117 -0.033 0.000 1.091 230 I CA 4.127 65.371 61.300 -0.094 0.000 1.368 230 I CB -0.074 37.870 38.000 -0.095 0.000 1.058 230 I HN -0.154 7.857 8.210 -0.332 0.000 0.410 231 D N -0.541 119.826 120.400 -0.056 0.000 2.117 231 D HA -0.277 nan 4.640 nan 0.000 0.197 231 D C 2.358 178.666 176.300 0.013 0.000 0.987 231 D CA 3.905 57.894 54.000 -0.019 0.000 0.829 231 D CB 0.085 40.864 40.800 -0.034 0.000 0.961 231 D HN -0.280 8.031 8.370 -0.098 0.000 0.460 232 T N 1.888 116.438 114.554 -0.007 0.000 2.821 232 T HA -0.219 nan 4.350 nan 0.000 0.267 232 T C 1.840 176.577 174.700 0.061 0.000 1.046 232 T CA 4.502 66.615 62.100 0.021 0.000 1.139 232 T CB -0.528 68.326 68.868 -0.024 0.000 0.871 232 T HN 0.137 8.340 8.240 -0.046 0.010 0.454 233 A N 2.079 124.921 122.820 0.037 0.000 1.930 233 A HA -0.213 nan 4.320 nan 0.000 0.217 233 A C 1.166 178.881 177.584 0.218 0.000 1.175 233 A CA 3.184 55.267 52.037 0.076 0.000 0.627 233 A CB -0.855 18.175 19.000 0.051 0.000 0.815 233 A HN 0.054 8.101 8.150 -0.001 0.103 0.443 234 R N -2.067 118.567 120.500 0.224 0.000 2.066 234 R HA -0.260 nan 4.340 nan 0.000 0.232 234 R C 2.427 178.857 176.300 0.218 0.000 1.131 234 R CA 3.005 59.267 56.100 0.271 0.000 0.955 234 R CB -0.066 30.301 30.300 0.113 0.000 0.851 234 R HN -0.015 8.336 8.270 0.136 0.000 0.432 235 K N -2.799 117.683 120.400 0.137 0.000 2.103 235 K HA -0.162 nan 4.320 nan 0.000 0.204 235 K C 1.587 178.255 176.600 0.113 0.000 1.052 235 K CA 2.873 59.222 56.287 0.104 0.000 0.945 235 K CB 0.449 32.992 32.500 0.072 0.000 0.722 235 K HN -0.143 8.068 8.250 0.113 0.107 0.443 236 E N -3.666 116.617 120.200 0.139 0.000 2.306 236 E HA 0.075 nan 4.350 nan 0.000 0.201 236 E C 1.506 178.151 176.600 0.074 0.000 0.874 236 E CA 1.071 57.538 56.400 0.112 0.000 0.972 236 E CB 1.053 30.859 29.700 0.176 0.000 0.957 236 E HN 0.035 8.380 8.360 0.157 0.109 0.492 237 A N 0.941 123.836 122.820 0.124 0.000 1.933 237 A HA -0.119 nan 4.320 nan 0.000 0.218 237 A C 1.378 178.813 177.584 -0.249 0.000 1.175 237 A CA 2.498 54.488 52.037 -0.079 0.000 0.628 237 A CB -0.211 18.654 19.000 -0.225 0.000 0.814 237 A HN -0.647 7.517 8.150 0.183 0.096 0.444 238 F N -3.548 116.434 119.950 0.053 0.000 2.974 238 F HA 0.148 nan 4.527 nan 0.000 0.292 238 F C -1.593 174.221 175.800 0.023 0.000 1.209 238 F CA -0.582 57.440 58.000 0.036 0.000 1.366 238 F CB -1.085 37.934 39.000 0.032 0.000 1.033 238 F HN -0.739 7.687 8.300 0.209 0.000 0.516 239 T N 0.768 115.388 114.554 0.111 0.000 2.922 239 T HA 0.263 nan 4.350 nan 0.000 0.285 239 T C 0.799 175.529 174.700 0.051 0.000 1.005 239 T CA -0.490 61.651 62.100 0.068 0.000 1.061 239 T CB 1.968 70.845 68.868 0.015 0.000 1.007 239 T HN -0.970 7.182 8.240 0.036 0.110 0.502 240 E N 6.550 126.776 120.200 0.043 0.000 2.106 240 E HA -0.243 nan 4.350 nan 0.000 0.192 240 E C 1.826 178.433 176.600 0.012 0.000 0.984 240 E CA 3.120 59.540 56.400 0.034 0.000 0.806 240 E CB -0.681 29.037 29.700 0.029 0.000 0.750 240 E HN 0.524 8.910 8.360 0.042 0.000 0.458 241 A N 0.769 123.589 122.820 -0.000 0.000 1.978 241 A HA -0.161 nan 4.320 nan 0.000 0.220 241 A C 1.078 178.643 177.584 -0.032 0.000 1.170 241 A CA 2.391 54.418 52.037 -0.017 0.000 0.636 241 A CB -1.083 17.902 19.000 -0.025 0.000 0.810 241 A HN -0.153 7.991 8.150 0.004 0.008 0.448 242 R N -4.746 115.731 120.500 -0.039 0.000 2.334 242 R HA 0.031 nan 4.340 nan 0.000 0.220 242 R C -0.092 176.190 176.300 -0.030 0.000 0.917 242 R CA -0.437 55.628 56.100 -0.058 0.000 1.073 242 R CB -0.242 29.996 30.300 -0.102 0.000 1.056 242 R HN -0.011 8.116 8.270 -0.028 0.126 0.506 243 G N -2.700 106.097 108.800 -0.005 0.000 2.168 243 G HA2 -0.341 nan 3.960 nan 0.000 0.197 243 G HA3 -0.341 nan 3.960 nan 0.000 0.197 243 G C -1.332 173.596 174.900 0.046 0.000 0.997 243 G CA -0.470 44.639 45.100 0.015 0.000 0.658 243 G HN -0.195 7.887 8.290 -0.002 0.206 0.513 244 A N 1.307 124.167 122.820 0.068 0.000 2.451 244 A HA -0.067 nan 4.320 nan 0.000 0.266 244 A C -0.283 177.356 177.584 0.092 0.000 1.119 244 A CA 0.408 52.518 52.037 0.122 0.000 0.786 244 A CB 0.149 19.259 19.000 0.184 0.000 1.061 244 A HN -0.182 7.902 8.150 0.055 0.099 0.503 245 R N 4.249 124.804 120.500 0.092 0.000 2.539 245 R HA -0.001 nan 4.340 nan 0.000 0.275 245 R C 0.222 176.558 176.300 0.061 0.000 1.077 245 R CA -0.585 55.556 56.100 0.068 0.000 1.097 245 R CB 1.009 31.349 30.300 0.067 0.000 1.018 245 R HN -0.042 8.611 8.270 0.110 -0.317 0.483 246 R N 2.594 123.121 120.500 0.045 0.000 2.458 246 R HA -0.174 nan 4.340 nan 0.000 0.303 246 R C 1.070 177.391 176.300 0.036 0.000 1.013 246 R CA 1.079 57.200 56.100 0.037 0.000 1.026 246 R CB -0.955 29.362 30.300 0.028 0.000 0.948 246 R HN 0.362 8.657 8.270 0.041 0.000 0.417 247 G N 3.994 112.812 108.800 0.031 0.000 2.189 247 G HA2 -0.305 nan 3.960 nan 0.000 0.267 247 G HA3 -0.305 nan 3.960 nan 0.000 0.267 247 G C -0.909 174.011 174.900 0.034 0.000 0.975 247 G CA 0.221 45.337 45.100 0.026 0.000 0.644 247 G HN 0.145 8.452 8.290 0.028 0.000 0.537 248 V N 0.268 120.211 119.914 0.048 0.000 2.488 248 V HA -0.042 nan 4.120 nan 0.000 0.277 248 V C 0.577 176.704 176.094 0.055 0.000 1.046 248 V CA -0.270 62.068 62.300 0.063 0.000 0.986 248 V CB 0.395 32.268 31.823 0.085 0.000 0.989 248 V HN -0.636 7.507 8.190 0.052 0.078 0.475 249 K N 7.614 128.043 120.400 0.049 0.000 2.448 249 K HA -0.035 nan 4.320 nan 0.000 0.278 249 K C -1.143 175.472 176.600 0.025 0.000 1.009 249 K CA -0.213 56.087 56.287 0.021 0.000 0.995 249 K CB 0.393 32.911 32.500 0.029 0.000 0.917 249 K HN 0.255 8.540 8.250 0.059 0.000 0.481 250 K N 1.564 121.918 120.400 -0.077 0.000 2.227 250 K HA 0.544 nan 4.320 nan 0.000 0.280 250 K C -1.268 175.277 176.600 -0.092 0.000 1.041 250 K CA -0.206 55.968 56.287 -0.188 0.000 0.905 250 K CB 0.761 32.800 32.500 -0.770 0.000 1.068 250 K HN 0.353 8.534 8.250 -0.116 0.000 0.470 251 V N 4.750 124.742 119.914 0.131 0.000 2.588 251 V HA 0.737 nan 4.120 nan 0.000 0.304 251 V C -1.810 174.477 176.094 0.321 0.000 1.042 251 V CA -1.250 61.159 62.300 0.182 0.000 0.877 251 V CB 3.035 34.961 31.823 0.171 0.000 0.996 251 V HN 0.720 9.092 8.190 0.302 0.000 0.425 252 M N 6.979 126.745 119.600 0.276 0.000 2.253 252 M HA 0.774 nan 4.480 nan 0.000 0.314 252 M C -2.528 173.939 176.300 0.278 0.000 1.019 252 M CA -1.255 54.218 55.300 0.289 0.000 0.932 252 M CB 3.703 36.454 32.600 0.252 0.000 1.606 252 M HN 0.965 9.271 8.290 0.211 0.110 0.430 253 V N 2.677 122.729 119.914 0.230 0.000 2.357 253 V HA 0.857 nan 4.120 nan 0.000 0.284 253 V C -1.989 174.229 176.094 0.207 0.000 1.018 253 V CA -2.916 59.528 62.300 0.240 0.000 0.841 253 V CB 0.418 32.322 31.823 0.135 0.000 0.991 253 V HN 0.756 9.057 8.190 0.185 0.000 0.437 254 I N 8.525 129.234 120.570 0.232 0.000 2.354 254 I HA 0.603 nan 4.170 nan 0.000 0.292 254 I C -1.418 174.832 176.117 0.222 0.000 0.989 254 I CA -0.990 60.440 61.300 0.216 0.000 1.188 254 I CB 1.732 39.848 38.000 0.194 0.000 1.342 254 I HN 0.854 9.226 8.210 0.271 0.000 0.457 255 V N 8.195 128.233 119.914 0.207 0.000 2.409 255 V HA 0.708 nan 4.120 nan 0.000 0.291 255 V C -1.922 174.268 176.094 0.159 0.000 1.020 255 V CA -1.382 61.004 62.300 0.143 0.000 0.848 255 V CB 1.240 33.121 31.823 0.096 0.000 0.990 255 V HN 0.552 8.876 8.190 0.223 0.000 0.430 256 T N 7.161 121.813 114.554 0.164 0.000 2.885 256 T HA 0.515 nan 4.350 nan 0.000 0.322 256 T C -2.482 172.350 174.700 0.219 0.000 1.387 256 T CA -0.703 61.513 62.100 0.192 0.000 1.041 256 T CB 2.841 71.883 68.868 0.291 0.000 1.287 256 T HN 0.604 8.934 8.240 0.150 0.000 0.491 257 D N 3.589 124.078 120.400 0.148 0.000 2.696 257 D HA 0.385 nan 4.640 nan 0.000 0.269 257 D C -1.068 175.077 176.300 -0.259 0.000 1.319 257 D CA -1.656 52.427 54.000 0.138 0.000 0.826 257 D CB 0.860 41.733 40.800 0.122 0.000 1.086 257 D HN -0.307 8.312 8.370 0.092 -0.194 0.481 258 G N -2.736 105.696 108.800 -0.613 0.000 2.451 258 G HA2 0.050 nan 3.960 nan 0.000 0.292 258 G HA3 0.050 nan 3.960 nan 0.000 0.292 258 G C -1.710 172.805 174.900 -0.643 0.000 1.427 258 G CA 0.570 45.007 45.100 -1.105 0.000 0.792 258 G HN -0.976 7.217 8.290 -0.162 0.000 0.498 259 E N 0.352 120.352 120.200 -0.334 0.000 2.408 259 E HA 0.056 nan 4.350 nan 0.000 0.259 259 E C -0.404 176.238 176.600 0.069 0.000 1.110 259 E CA 0.578 56.987 56.400 0.014 0.000 0.929 259 E CB 0.757 30.517 29.700 0.099 0.000 0.971 259 E HN 0.073 8.323 8.360 -0.184 0.000 0.438 260 S N 0.377 116.135 115.700 0.097 0.000 2.508 260 S HA 0.243 nan 4.470 nan 0.000 0.284 260 S C 1.085 175.750 174.600 0.109 0.000 1.192 260 S CA -0.722 57.551 58.200 0.122 0.000 1.070 260 S CB 1.538 64.785 63.200 0.078 0.000 1.004 260 S HN 0.339 9.141 8.310 0.098 -0.433 0.493 261 H N 5.245 124.355 119.070 0.066 0.000 2.521 261 H HA -0.182 nan 4.556 nan 0.000 0.286 261 H C 0.803 176.189 175.328 0.097 0.000 1.034 261 H CA 3.530 59.632 56.048 0.089 0.000 1.278 261 H CB -0.083 29.733 29.762 0.090 0.000 1.386 261 H HN 0.938 9.332 8.280 0.370 0.108 0.567 262 D N -2.713 117.745 120.400 0.098 0.000 2.349 262 D HA 0.012 nan 4.640 nan 0.000 0.215 262 D C 0.654 176.701 176.300 -0.423 0.000 1.016 262 D CA 0.990 54.881 54.000 -0.183 0.000 0.870 262 D CB 0.532 41.248 40.800 -0.140 0.000 0.917 262 D HN -0.595 7.758 8.370 0.120 0.089 0.524 263 N N -0.016 118.594 118.700 -0.150 0.000 2.165 263 N HA -0.447 nan 4.740 nan 0.000 0.175 263 N C 1.622 177.027 175.510 -0.176 0.000 0.833 263 N CA 3.378 56.371 53.050 -0.095 0.000 0.886 263 N CB -0.972 37.539 38.487 0.040 0.000 1.015 263 N HN -0.150 8.036 8.380 -0.026 0.178 0.938 264 Y N -3.361 116.950 120.300 0.018 0.000 2.425 264 Y HA -0.241 nan 4.550 nan 0.000 0.285 264 Y C 1.466 177.371 175.900 0.007 0.000 1.170 264 Y CA 1.899 60.006 58.100 0.012 0.000 1.304 264 Y CB -0.951 37.517 38.460 0.013 0.000 0.972 264 Y HN 0.080 8.444 8.280 0.139 0.000 0.558 265 R N -2.355 117.808 120.500 -0.561 0.000 2.265 265 R HA 0.019 nan 4.340 nan 0.000 0.194 265 R C 1.449 177.655 176.300 -0.157 0.000 0.931 265 R CA 0.641 56.568 56.100 -0.289 0.000 1.032 265 R CB 0.409 30.481 30.300 -0.381 0.000 0.980 265 R HN -0.011 7.656 8.270 -0.898 0.064 0.497 266 L N 0.330 121.459 121.223 -0.157 0.000 1.997 266 L HA -0.504 nan 4.340 nan 0.000 0.216 266 L C 1.467 178.298 176.870 -0.065 0.000 1.074 266 L CA 4.001 58.782 54.840 -0.099 0.000 0.763 266 L CB -0.811 41.201 42.059 -0.079 0.000 0.890 266 L HN 0.407 8.354 8.230 -0.201 0.162 0.434 267 K N -1.875 118.497 120.400 -0.046 0.000 2.044 267 K HA -0.497 nan 4.320 nan 0.000 0.210 267 K C 2.429 179.009 176.600 -0.033 0.000 1.049 267 K CA 3.797 60.063 56.287 -0.034 0.000 0.927 267 K CB -0.989 31.499 32.500 -0.019 0.000 0.713 267 K HN 0.126 8.351 8.250 -0.041 0.000 0.443 268 Q N -1.077 118.707 119.800 -0.026 0.000 2.020 268 Q HA -0.227 nan 4.340 nan 0.000 0.202 268 Q C 2.266 178.248 176.000 -0.031 0.000 0.982 268 Q CA 2.888 58.679 55.803 -0.020 0.000 0.838 268 Q CB -0.881 27.853 28.738 -0.007 0.000 0.899 268 Q HN -0.454 7.802 8.270 -0.023 0.000 0.423 269 V N 1.015 120.903 119.914 -0.043 0.000 2.332 269 V HA -0.404 nan 4.120 nan 0.000 0.248 269 V C 2.335 178.401 176.094 -0.046 0.000 1.055 269 V CA 4.647 66.919 62.300 -0.047 0.000 1.038 269 V CB -0.767 31.016 31.823 -0.067 0.000 0.651 269 V HN 0.005 8.163 8.190 -0.053 0.000 0.450 270 I N -0.969 119.570 120.570 -0.052 0.000 2.286 270 I HA -0.414 nan 4.170 nan 0.000 0.248 270 I C 2.095 178.180 176.117 -0.054 0.000 1.115 270 I CA 1.431 62.698 61.300 -0.055 0.000 1.392 270 I CB -1.748 36.217 38.000 -0.059 0.000 1.065 270 I HN 0.584 8.649 8.210 -0.054 0.113 0.418 271 Q N 0.210 119.982 119.800 -0.046 0.000 2.119 271 Q HA -0.321 nan 4.340 nan 0.000 0.201 271 Q C 2.342 178.317 176.000 -0.041 0.000 0.972 271 Q CA 3.101 58.878 55.803 -0.042 0.000 0.847 271 Q CB -0.612 28.107 28.738 -0.032 0.000 0.903 271 Q HN 0.226 8.371 8.270 -0.042 0.099 0.433 272 D N 0.206 120.584 120.400 -0.036 0.000 2.117 272 D HA -0.185 nan 4.640 nan 0.000 0.198 272 D C 2.283 178.556 176.300 -0.044 0.000 0.982 272 D CA 3.191 57.172 54.000 -0.032 0.000 0.828 272 D CB -0.224 40.563 40.800 -0.021 0.000 0.967 272 D HN -0.186 8.149 8.370 -0.034 0.015 0.464 273 C N -0.161 119.109 119.300 -0.051 0.000 2.429 273 C HA -0.278 nan 4.460 nan 0.000 0.277 273 C C 2.098 177.034 174.990 -0.089 0.000 1.262 273 C CA 4.024 62.999 59.018 -0.070 0.000 1.733 273 C CB -1.424 26.276 27.740 -0.065 0.000 2.010 273 C HN -0.280 7.845 8.230 -0.046 0.077 0.483 274 E N -0.130 120.022 120.200 -0.080 0.000 2.049 274 E HA -0.325 nan 4.350 nan 0.000 0.198 274 E C 2.617 179.172 176.600 -0.075 0.000 1.007 274 E CA 2.751 59.100 56.400 -0.084 0.000 0.809 274 E CB -0.498 29.158 29.700 -0.073 0.000 0.749 274 E HN -0.057 8.192 8.360 -0.071 0.069 0.450 275 D N -0.840 119.524 120.400 -0.060 0.000 2.263 275 D HA -0.148 nan 4.640 nan 0.000 0.208 275 D C 1.432 177.697 176.300 -0.058 0.000 0.971 275 D CA 2.634 56.604 54.000 -0.051 0.000 0.867 275 D CB -0.201 40.576 40.800 -0.038 0.000 0.929 275 D HN -0.393 7.944 8.370 -0.056 0.000 0.492 276 E N -3.820 116.336 120.200 -0.073 0.000 2.474 276 E HA 0.084 nan 4.350 nan 0.000 0.195 276 E C -1.297 175.230 176.600 -0.121 0.000 1.039 276 E CA -0.485 55.861 56.400 -0.090 0.000 0.881 276 E CB 0.301 29.943 29.700 -0.097 0.000 0.970 276 E HN -0.781 7.380 8.360 -0.076 0.153 0.486 277 N N -2.475 116.159 118.700 -0.110 0.000 2.714 277 N HA -0.394 nan 4.740 nan 0.000 0.253 277 N C -1.075 174.340 175.510 -0.158 0.000 1.024 277 N CA 1.438 54.418 53.050 -0.116 0.000 0.726 277 N CB -1.307 37.127 38.487 -0.088 0.000 0.908 277 N HN -0.248 7.849 8.380 -0.094 0.226 0.542 278 I N -0.200 120.260 120.570 -0.184 0.000 2.304 278 I HA -0.026 nan 4.170 nan 0.000 0.291 278 I C -1.769 174.246 176.117 -0.169 0.000 1.018 278 I CA -0.693 60.470 61.300 -0.228 0.000 1.260 278 I CB 0.559 38.398 38.000 -0.268 0.000 1.390 278 I HN -0.255 7.859 8.210 -0.160 0.000 0.475 279 Q N 7.951 127.667 119.800 -0.140 0.000 2.293 279 Q HA 0.006 nan 4.340 nan 0.000 0.263 279 Q C -1.347 174.571 176.000 -0.137 0.000 1.002 279 Q CA -0.289 55.406 55.803 -0.181 0.000 0.910 279 Q CB 0.911 29.596 28.738 -0.089 0.000 1.185 279 Q HN 0.406 8.604 8.270 -0.120 0.000 0.401 280 R N 5.420 125.753 120.500 -0.279 0.000 2.393 280 R HA 0.718 nan 4.340 nan 0.000 0.315 280 R C -0.984 175.219 176.300 -0.161 0.000 0.952 280 R CA -1.730 54.305 56.100 -0.109 0.000 0.842 280 R CB 2.054 32.317 30.300 -0.061 0.000 1.163 280 R HN 0.817 8.830 8.270 -0.429 0.000 0.450 281 F N 5.172 125.215 119.950 0.155 0.000 2.436 281 F HA 0.522 nan 4.527 nan 0.000 0.340 281 F C -1.243 174.714 175.800 0.262 0.000 1.113 281 F CA -1.179 56.994 58.000 0.289 0.000 1.022 281 F CB 1.988 41.187 39.000 0.331 0.000 1.128 281 F HN 0.761 9.364 8.300 0.505 0.000 0.466 282 S N 2.049 118.031 115.700 0.471 0.000 2.500 282 S HA 0.785 nan 4.470 nan 0.000 0.301 282 S C -1.364 173.490 174.600 0.424 0.000 1.092 282 S CA -1.340 57.099 58.200 0.399 0.000 1.030 282 S CB 1.902 65.305 63.200 0.339 0.000 1.031 282 S HN 0.379 8.987 8.310 0.496 0.000 0.483 283 I N 3.371 124.113 120.570 0.285 0.000 2.382 283 I HA 0.453 nan 4.170 nan 0.000 0.286 283 I C -2.172 174.013 176.117 0.114 0.000 1.002 283 I CA -1.045 60.334 61.300 0.132 0.000 1.135 283 I CB 1.835 39.841 38.000 0.011 0.000 1.288 283 I HN 1.068 9.329 8.210 0.263 0.107 0.448 284 A N 7.928 130.780 122.820 0.053 0.000 2.260 284 A HA 0.781 nan 4.320 nan 0.000 0.314 284 A C -1.836 175.762 177.584 0.023 0.000 1.257 284 A CA -1.928 50.158 52.037 0.082 0.000 0.871 284 A CB 1.247 20.201 19.000 -0.077 0.000 1.166 284 A HN 0.972 9.054 8.150 -0.114 0.000 0.522 285 I N 4.509 125.171 120.570 0.153 0.000 2.312 285 I HA 0.216 nan 4.170 nan 0.000 0.290 285 I C -0.187 176.065 176.117 0.225 0.000 1.008 285 I CA 0.093 61.451 61.300 0.096 0.000 1.226 285 I CB 0.943 38.971 38.000 0.047 0.000 1.371 285 I HN 0.521 8.792 8.210 0.278 0.105 0.468 286 L N 6.139 127.458 121.223 0.160 0.000 2.653 286 L HA 0.171 nan 4.340 nan 0.000 0.231 286 L C 1.353 178.359 176.870 0.225 0.000 1.153 286 L CA -0.083 54.895 54.840 0.229 0.000 0.933 286 L CB -1.038 41.100 42.059 0.132 0.000 1.175 286 L HN 0.585 8.861 8.230 0.077 0.000 0.473 287 G N 1.495 110.410 108.800 0.191 0.000 2.511 287 G HA2 -0.489 nan 3.960 nan 0.000 0.216 287 G HA3 -0.489 nan 3.960 nan 0.000 0.216 287 G C 0.893 175.922 174.900 0.216 0.000 1.218 287 G CA 2.451 47.656 45.100 0.174 0.000 0.788 287 G HN 0.071 8.375 8.290 0.168 0.086 0.560 288 H N 2.240 121.423 119.070 0.189 0.000 2.353 288 H HA -0.294 nan 4.556 nan 0.000 0.300 288 H C 1.890 177.338 175.328 0.199 0.000 1.090 288 H CA 3.902 60.055 56.048 0.175 0.000 1.327 288 H CB 0.196 30.059 29.762 0.170 0.000 1.383 288 H HN -0.002 8.500 8.280 0.370 0.000 0.508 289 Y N -2.786 117.564 120.300 0.082 0.000 2.128 289 Y HA -0.404 nan 4.550 nan 0.000 0.284 289 Y C 2.133 178.029 175.900 -0.006 0.000 1.154 289 Y CA 3.801 61.926 58.100 0.042 0.000 1.149 289 Y CB -0.377 38.189 38.460 0.176 0.000 0.976 289 Y HN 0.126 8.787 8.280 0.635 0.000 0.505 290 N N -1.946 116.874 118.700 0.200 0.000 2.331 290 N HA -0.154 nan 4.740 nan 0.000 0.180 290 N C 2.992 178.514 175.510 0.020 0.000 1.019 290 N CA 2.503 55.615 53.050 0.103 0.000 0.881 290 N CB -0.497 38.056 38.487 0.109 0.000 0.972 290 N HN -0.339 8.197 8.380 0.260 0.000 0.435 291 R N 0.027 120.519 120.500 -0.013 0.000 2.120 291 R HA -0.122 nan 4.340 nan 0.000 0.234 291 R C 1.441 177.666 176.300 -0.126 0.000 1.123 291 R CA 2.608 58.673 56.100 -0.059 0.000 0.975 291 R CB 0.061 30.324 30.300 -0.061 0.000 0.866 291 R HN 0.088 8.268 8.270 0.019 0.101 0.446 292 G N -3.905 104.771 108.800 -0.207 0.000 3.575 292 G HA2 0.223 nan 3.960 nan 0.000 0.273 292 G HA3 0.223 nan 3.960 nan 0.000 0.273 292 G C -0.952 173.867 174.900 -0.135 0.000 1.053 292 G CA -0.974 43.999 45.100 -0.212 0.000 0.803 292 G HN -0.515 7.508 8.290 -0.219 0.136 0.528 293 N N -0.222 118.433 118.700 -0.076 0.000 2.727 293 N HA -0.447 nan 4.740 nan 0.000 0.249 293 N C -0.487 174.993 175.510 -0.050 0.000 1.048 293 N CA 1.121 54.148 53.050 -0.039 0.000 0.714 293 N CB -0.321 38.147 38.487 -0.033 0.000 0.959 293 N HN -0.499 7.686 8.380 -0.059 0.160 0.544 294 L N -1.157 120.021 121.223 -0.075 0.000 2.325 294 L HA 0.195 nan 4.340 nan 0.000 0.279 294 L C -0.382 176.529 176.870 0.069 0.000 1.054 294 L CA -0.675 54.093 54.840 -0.119 0.000 0.804 294 L CB 0.836 42.603 42.059 -0.486 0.000 1.200 294 L HN -0.093 8.097 8.230 -0.066 0.000 0.436 295 S N 1.823 117.576 115.700 0.087 0.000 2.533 295 S HA -0.032 nan 4.470 nan 0.000 0.282 295 S C 0.693 175.497 174.600 0.339 0.000 1.304 295 S CA 0.535 58.833 58.200 0.163 0.000 1.063 295 S CB 1.358 64.622 63.200 0.108 0.000 0.881 295 S HN 0.281 8.608 8.310 0.028 0.000 0.493 296 T N 1.835 116.591 114.554 0.337 0.000 3.105 296 T HA 0.354 nan 4.350 nan 0.000 0.253 296 T C 1.150 175.968 174.700 0.196 0.000 1.047 296 T CA -0.310 62.018 62.100 0.380 0.000 0.944 296 T CB 0.157 69.193 68.868 0.281 0.000 1.016 296 T HN 0.381 8.762 8.240 0.236 0.000 0.544 297 E N 3.645 123.936 120.200 0.150 0.000 2.051 297 E HA -0.377 nan 4.350 nan 0.000 0.192 297 E C 1.471 178.112 176.600 0.069 0.000 0.991 297 E CA 3.834 60.281 56.400 0.077 0.000 0.799 297 E CB -0.733 29.005 29.700 0.063 0.000 0.748 297 E HN -0.433 7.964 8.360 0.165 0.061 0.449 298 K N -1.707 118.766 120.400 0.122 0.000 2.057 298 K HA -0.271 nan 4.320 nan 0.000 0.207 298 K C 1.755 178.445 176.600 0.151 0.000 1.049 298 K CA 2.818 59.173 56.287 0.114 0.000 0.931 298 K CB -0.044 32.535 32.500 0.131 0.000 0.714 298 K HN 0.052 8.393 8.250 0.152 0.000 0.440 299 F N -0.524 119.443 119.950 0.029 0.000 2.046 299 F HA -0.322 nan 4.527 nan 0.000 0.297 299 F C 1.509 177.269 175.800 -0.067 0.000 1.123 299 F CA 1.666 59.641 58.000 -0.042 0.000 1.199 299 F CB -0.635 38.243 39.000 -0.203 0.000 0.972 299 F HN -0.442 8.073 8.300 0.358 0.000 0.474 300 V N -0.731 118.958 119.914 -0.376 0.000 2.287 300 V HA -0.528 nan 4.120 nan 0.000 0.248 300 V C 1.902 177.767 176.094 -0.381 0.000 1.053 300 V CA 4.844 66.873 62.300 -0.453 0.000 1.027 300 V CB -0.955 30.724 31.823 -0.239 0.000 0.646 300 V HN 0.395 8.478 8.190 -0.177 0.000 0.447 301 E N -1.353 118.711 120.200 -0.226 0.000 2.118 301 E HA -0.423 nan 4.350 nan 0.000 0.195 301 E C 2.085 178.558 176.600 -0.211 0.000 0.992 301 E CA 3.508 59.778 56.400 -0.217 0.000 0.804 301 E CB -0.373 29.262 29.700 -0.108 0.000 0.741 301 E HN -0.482 7.795 8.360 -0.139 0.000 0.458 302 E N -0.294 119.835 120.200 -0.118 0.000 2.047 302 E HA -0.233 nan 4.350 nan 0.000 0.191 302 E C 2.562 179.107 176.600 -0.091 0.000 0.987 302 E CA 2.984 59.351 56.400 -0.055 0.000 0.799 302 E CB -0.122 29.616 29.700 0.063 0.000 0.752 302 E HN -0.560 7.644 8.360 -0.071 0.114 0.449 303 I N -1.429 119.069 120.570 -0.119 0.000 2.394 303 I HA -0.378 nan 4.170 nan 0.000 0.251 303 I C 2.133 178.081 176.117 -0.282 0.000 1.136 303 I CA 1.888 63.152 61.300 -0.061 0.000 1.425 303 I CB -1.238 36.837 38.000 0.126 0.000 1.079 303 I HN -0.285 7.838 8.210 -0.145 0.000 0.425 304 K N -0.071 119.879 120.400 -0.750 0.000 2.097 304 K HA -0.294 nan 4.320 nan 0.000 0.205 304 K C 2.563 178.954 176.600 -0.349 0.000 1.050 304 K CA 3.355 59.122 56.287 -0.866 0.000 0.938 304 K CB -0.190 31.713 32.500 -0.994 0.000 0.718 304 K HN -0.161 7.622 8.250 -0.763 0.010 0.442 305 S N -1.174 114.375 115.700 -0.252 0.000 2.469 305 S HA -0.192 nan 4.470 nan 0.000 0.238 305 S C 1.193 175.730 174.600 -0.106 0.000 0.998 305 S CA 2.888 60.999 58.200 -0.149 0.000 0.957 305 S CB -0.064 63.069 63.200 -0.111 0.000 0.764 305 S HN -0.278 7.759 8.310 -0.274 0.108 0.514 306 I N 0.236 120.755 120.570 -0.086 0.000 2.703 306 I HA -0.133 nan 4.170 nan 0.000 0.259 306 I C -0.774 175.313 176.117 -0.049 0.000 1.151 306 I CA 0.777 62.050 61.300 -0.045 0.000 1.470 306 I CB 0.772 38.775 38.000 0.004 0.000 1.112 306 I HN -0.826 7.147 8.210 -0.104 0.175 0.437 307 A N -1.512 121.288 122.820 -0.033 0.000 2.520 307 A HA -0.103 nan 4.320 nan 0.000 0.235 307 A C 0.175 177.659 177.584 -0.168 0.000 1.065 307 A CA 0.495 52.509 52.037 -0.039 0.000 0.764 307 A CB 0.092 19.139 19.000 0.077 0.000 1.002 307 A HN -0.818 7.216 8.150 -0.039 0.092 0.502 308 S N 2.330 117.796 115.700 -0.391 0.000 2.593 308 S HA -0.150 nan 4.470 nan 0.000 0.269 308 S C -0.460 173.939 174.600 -0.335 0.000 1.334 308 S CA 0.284 58.173 58.200 -0.519 0.000 1.015 308 S CB 1.140 63.750 63.200 -0.984 0.000 0.912 308 S HN 0.307 8.317 8.310 -0.499 0.000 0.541 309 E N 0.757 120.843 120.200 -0.190 0.000 2.283 309 E HA 0.190 nan 4.350 nan 0.000 0.278 309 E C -1.201 175.435 176.600 0.060 0.000 1.027 309 E CA -2.480 53.897 56.400 -0.039 0.000 0.843 309 E CB 0.501 30.171 29.700 -0.049 0.000 1.062 309 E HN -0.034 8.203 8.360 -0.204 0.000 0.401 310 P HA 0.043 nan 4.420 nan 0.000 0.276 310 P C 0.008 177.376 177.300 0.114 0.000 1.243 310 P CA -0.634 62.508 63.100 0.071 0.000 0.768 310 P CB 0.751 32.460 31.700 0.016 0.000 0.856 311 T N 1.978 116.557 114.554 0.041 0.000 2.746 311 T HA -0.306 nan 4.350 nan 0.000 0.267 311 T C 1.757 176.486 174.700 0.048 0.000 1.039 311 T CA 4.087 66.214 62.100 0.044 0.000 1.142 311 T CB -0.459 68.394 68.868 -0.025 0.000 0.866 311 T HN 0.258 8.501 8.240 0.006 0.000 0.444 312 E N -0.693 119.509 120.200 0.003 0.000 2.209 312 E HA -0.291 nan 4.350 nan 0.000 0.196 312 E C 1.625 178.143 176.600 -0.137 0.000 0.993 312 E CA 2.865 59.244 56.400 -0.034 0.000 0.819 312 E CB -1.248 28.430 29.700 -0.036 0.000 0.745 312 E HN 0.666 9.023 8.360 -0.004 0.000 0.477 313 K N -2.954 117.355 120.400 -0.152 0.000 2.242 313 K HA -0.045 nan 4.320 nan 0.000 0.200 313 K C 2.274 178.661 176.600 -0.356 0.000 1.050 313 K CA 1.163 57.288 56.287 -0.270 0.000 0.981 313 K CB 0.376 32.700 32.500 -0.293 0.000 0.795 313 K HN -0.658 7.400 8.250 -0.089 0.138 0.477 314 H N -2.278 116.707 119.070 -0.142 0.000 2.547 314 H HA 0.065 nan 4.556 nan 0.000 0.272 314 H C 0.025 175.385 175.328 0.053 0.000 0.971 314 H CA 1.898 57.885 56.048 -0.102 0.000 1.245 314 H CB 1.556 31.112 29.762 -0.343 0.000 1.440 314 H HN -0.600 7.557 8.280 -0.045 0.095 0.540 315 F N 1.419 121.288 119.950 -0.135 0.000 2.404 315 F HA 0.205 nan 4.527 nan 0.000 0.345 315 F C -1.682 173.929 175.800 -0.314 0.000 1.110 315 F CA -1.189 56.752 58.000 -0.100 0.000 1.130 315 F CB 0.903 39.853 39.000 -0.083 0.000 1.129 315 F HN -0.065 8.173 8.300 0.072 0.105 0.500 316 F N 7.210 126.663 119.950 -0.828 0.000 2.477 316 F HA 0.181 nan 4.527 nan 0.000 0.335 316 F C -1.924 173.221 175.800 -1.093 0.000 1.130 316 F CA -1.192 56.362 58.000 -0.743 0.000 0.948 316 F CB 3.172 42.000 39.000 -0.287 0.000 1.154 316 F HN 0.593 8.667 8.300 -0.376 0.000 0.439 317 N N 4.125 122.409 118.700 -0.694 0.000 2.546 317 N HA 0.312 nan 4.740 nan 0.000 0.238 317 N C -0.961 174.441 175.510 -0.179 0.000 0.984 317 N CA -0.712 52.075 53.050 -0.438 0.000 0.935 317 N CB 0.635 38.981 38.487 -0.236 0.000 1.122 317 N HN 0.264 8.340 8.380 -0.506 0.000 0.510 318 V N 6.293 126.122 119.914 -0.142 0.000 2.407 318 V HA 0.303 nan 4.120 nan 0.000 0.278 318 V C 0.232 176.298 176.094 -0.047 0.000 1.037 318 V CA -1.487 60.757 62.300 -0.092 0.000 0.900 318 V CB 0.592 32.331 31.823 -0.140 0.000 0.983 318 V HN 0.445 8.536 8.190 -0.166 0.000 0.459 319 S N 6.029 121.715 115.700 -0.024 0.000 2.368 319 S HA -0.315 nan 4.470 nan 0.000 0.225 319 S C -0.993 173.624 174.600 0.028 0.000 1.030 319 S CA 2.859 61.065 58.200 0.009 0.000 0.999 319 S CB 0.711 63.918 63.200 0.012 0.000 0.844 319 S HN 0.769 9.062 8.310 -0.028 0.000 0.459 320 D N -5.959 114.445 120.400 0.007 0.000 2.671 320 D HA 0.098 nan 4.640 nan 0.000 0.273 320 D C -0.674 175.615 176.300 -0.018 0.000 1.264 320 D CA -1.221 52.792 54.000 0.022 0.000 0.788 320 D CB 2.308 43.135 40.800 0.044 0.000 1.324 320 D HN -0.774 7.587 8.370 -0.015 0.000 0.424 321 E N -0.450 119.746 120.200 -0.007 0.000 2.086 321 E HA -0.284 nan 4.350 nan 0.000 0.200 321 E C 1.981 178.546 176.600 -0.059 0.000 1.012 321 E CA 3.876 60.245 56.400 -0.050 0.000 0.812 321 E CB -0.236 29.452 29.700 -0.020 0.000 0.743 321 E HN 0.551 8.932 8.360 0.034 0.000 0.453 322 L N -3.488 117.720 121.223 -0.026 0.000 2.362 322 L HA -0.205 nan 4.340 nan 0.000 0.219 322 L C 0.749 177.604 176.870 -0.025 0.000 1.134 322 L CA 1.596 56.423 54.840 -0.022 0.000 0.807 322 L CB -0.345 41.712 42.059 -0.003 0.000 0.927 322 L HN -0.288 7.939 8.230 -0.004 0.000 0.447 323 A N -2.308 120.491 122.820 -0.034 0.000 2.178 323 A HA 0.037 nan 4.320 nan 0.000 0.211 323 A C 1.009 178.558 177.584 -0.058 0.000 1.157 323 A CA 1.478 53.495 52.037 -0.035 0.000 0.780 323 A CB -0.102 18.881 19.000 -0.028 0.000 0.828 323 A HN 0.018 8.068 8.150 -0.035 0.079 0.476 324 L N -0.871 120.286 121.223 -0.110 0.000 2.051 324 L HA -0.469 nan 4.340 nan 0.000 0.214 324 L C 1.926 178.818 176.870 0.037 0.000 1.076 324 L CA 3.078 57.812 54.840 -0.177 0.000 0.758 324 L CB -0.574 41.242 42.059 -0.404 0.000 0.890 324 L HN -0.520 7.529 8.230 -0.117 0.111 0.433 325 V N -2.741 117.208 119.914 0.058 0.000 2.660 325 V HA -0.460 nan 4.120 nan 0.000 0.257 325 V C 1.418 177.533 176.094 0.036 0.000 1.088 325 V CA 2.986 65.328 62.300 0.069 0.000 1.106 325 V CB -1.054 30.785 31.823 0.027 0.000 0.686 325 V HN 0.074 8.265 8.190 0.018 0.009 0.481 326 T N -4.200 110.364 114.554 0.017 0.000 3.023 326 T HA -0.092 nan 4.350 nan 0.000 0.266 326 T C 1.366 176.072 174.700 0.010 0.000 1.093 326 T CA 2.591 64.697 62.100 0.009 0.000 1.129 326 T CB -0.142 68.728 68.868 0.004 0.000 0.899 326 T HN -0.044 8.016 8.240 0.006 0.184 0.491 327 I N -4.612 115.958 120.570 -0.000 0.000 3.956 327 I HA 0.333 nan 4.170 nan 0.000 0.333 327 I C 0.771 176.834 176.117 -0.090 0.000 1.302 327 I CA 0.231 61.499 61.300 -0.052 0.000 1.122 327 I CB 0.543 38.435 38.000 -0.181 0.000 1.013 327 I HN -0.380 7.732 8.210 0.011 0.105 0.405 328 V N 2.886 122.790 119.914 -0.017 0.000 2.282 328 V HA -0.537 nan 4.120 nan 0.000 0.249 328 V C 2.513 178.543 176.094 -0.106 0.000 1.057 328 V CA 4.813 67.058 62.300 -0.091 0.000 1.032 328 V CB -0.806 30.969 31.823 -0.081 0.000 0.645 328 V HN -0.342 7.812 8.190 0.030 0.054 0.447 329 K N -0.989 119.378 120.400 -0.054 0.000 2.025 329 K HA -0.353 nan 4.320 nan 0.000 0.207 329 K C 1.726 178.320 176.600 -0.010 0.000 1.049 329 K CA 3.422 59.691 56.287 -0.029 0.000 0.933 329 K CB -0.501 31.994 32.500 -0.007 0.000 0.714 329 K HN 0.067 8.291 8.250 -0.035 0.005 0.438 330 A N -1.056 121.773 122.820 0.016 0.000 1.873 330 A HA -0.187 nan 4.320 nan 0.000 0.215 330 A C 2.057 179.695 177.584 0.089 0.000 1.186 330 A CA 2.757 54.854 52.037 0.100 0.000 0.616 330 A CB -0.800 18.341 19.000 0.236 0.000 0.823 330 A HN -0.260 7.896 8.150 0.009 0.000 0.442 331 L N -2.018 119.141 121.223 -0.108 0.000 2.017 331 L HA -0.339 nan 4.340 nan 0.000 0.208 331 L C 2.055 178.791 176.870 -0.224 0.000 1.073 331 L CA 2.771 57.456 54.840 -0.258 0.000 0.745 331 L CB -0.377 41.350 42.059 -0.553 0.000 0.894 331 L HN 0.037 8.143 8.230 -0.206 0.000 0.432 332 G N -3.483 105.225 108.800 -0.152 0.000 2.422 332 G HA2 -0.387 nan 3.960 nan 0.000 0.218 332 G HA3 -0.387 nan 3.960 nan 0.000 0.218 332 G C 1.023 175.964 174.900 0.069 0.000 1.146 332 G CA 2.086 47.152 45.100 -0.058 0.000 0.769 332 G HN -0.133 8.066 8.290 -0.153 0.000 0.547 333 E N -0.062 120.169 120.200 0.053 0.000 2.230 333 E HA -0.207 nan 4.350 nan 0.000 0.192 333 E C 2.058 178.723 176.600 0.109 0.000 0.987 333 E CA 1.719 58.183 56.400 0.107 0.000 0.841 333 E CB -0.414 29.331 29.700 0.074 0.000 0.783 333 E HN -0.510 7.850 8.360 0.020 0.011 0.481 334 R N -0.791 119.749 120.500 0.066 0.000 2.115 334 R HA -0.202 nan 4.340 nan 0.000 0.226 334 R C 2.796 179.132 176.300 0.060 0.000 1.100 334 R CA 2.741 58.911 56.100 0.117 0.000 0.980 334 R CB 0.044 30.490 30.300 0.243 0.000 0.875 334 R HN -0.115 8.102 8.270 0.046 0.080 0.445 335 I N 0.611 121.005 120.570 -0.294 0.000 2.208 335 I HA -0.352 nan 4.170 nan 0.000 0.245 335 I C 0.272 176.192 176.117 -0.328 0.000 1.097 335 I CA 3.106 64.096 61.300 -0.516 0.000 1.363 335 I CB 0.080 37.607 38.000 -0.789 0.000 1.051 335 I HN 0.098 8.122 8.210 -0.309 0.000 0.413 336 F N -1.774 118.191 119.950 0.025 0.000 2.765 336 F HA 0.073 nan 4.527 nan 0.000 0.302 336 F C -0.081 175.759 175.800 0.067 0.000 1.111 336 F CA 0.640 58.669 58.000 0.049 0.000 1.359 336 F CB 0.178 39.188 39.000 0.015 0.000 1.097 336 F HN -0.397 7.926 8.300 0.047 0.005 0.577 337 A N -1.442 121.498 122.820 0.201 0.000 1.988 337 A HA 0.100 nan 4.320 nan 0.000 0.198 337 A C 0.595 178.258 177.584 0.132 0.000 1.507 337 A CA 1.073 53.201 52.037 0.152 0.000 0.901 337 A CB 0.667 19.740 19.000 0.121 0.000 1.007 337 A HN -0.400 7.676 8.150 0.174 0.178 0.502 338 L N -1.547 119.769 121.223 0.154 0.000 2.042 338 L HA -0.255 nan 4.340 nan 0.000 0.210 338 L C 0.266 177.226 176.870 0.150 0.000 1.076 338 L CA 1.729 56.647 54.840 0.130 0.000 0.749 338 L CB 0.467 42.593 42.059 0.113 0.000 0.893 338 L HN -0.093 8.141 8.230 0.181 0.105 0.432 339 E N 0.000 120.312 120.200 0.187 0.000 2.725 339 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 339 E CA 0.000 nan 56.400 nan 0.000 0.976 339 E CB 0.000 nan 29.700 nan 0.000 0.812 339 E HN 0.000 nan 8.360 nan 0.000 0.440