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 2x6n_1_B DATA FIRST_RESID 119 DATA SEQUENCE QKPFDKFFMD YIGPLPPSQG YLYVLVVVDG MTGFTWLYPT KAPSTSATVK DATA SEQUENCE SLNVLTSIAI PRVIHSDQGA AFTSSTFAEW AKERGIHLEF STPYHPQXXX DATA SEQUENCE KVERKNSDMK RLLTKLLVGR PTKWYDLLPV VQLAMNNTYS PVLKYTPHQL DATA SEQUENCE LFGIDSNTPF ANQDTLDLTR EEELSLLQEI RTSLYH 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 119 Q HA 0.000 nan 4.340 nan 0.000 0.214 119 Q C 0.000 175.999 176.000 -0.001 0.000 1.003 119 Q CA 0.000 55.803 55.803 -0.001 0.000 1.022 119 Q CB 0.000 28.743 28.738 0.008 0.000 1.108 120 K N -1.439 118.962 120.400 0.001 0.000 2.536 120 K HA 0.703 5.024 4.320 0.003 0.000 0.269 120 K C -3.160 173.440 176.600 -0.001 0.000 0.965 120 K CA -2.118 54.170 56.287 0.001 0.000 0.860 120 K CB 1.991 34.499 32.500 0.013 0.000 1.423 120 K HN 0.274 nan 8.250 nan 0.000 0.438 121 P HA 0.093 nan 4.420 nan 0.000 0.269 121 P C -0.641 176.646 177.300 -0.022 0.000 1.209 121 P CA 0.201 63.211 63.100 -0.149 0.000 0.776 121 P CB -0.101 31.402 31.700 -0.330 0.000 0.876 122 F N -1.069 118.966 119.950 0.143 0.000 2.748 122 F HA -0.288 4.240 4.527 0.003 0.000 0.370 122 F C 1.381 177.014 175.800 -0.279 0.000 0.620 122 F CA 1.058 59.071 58.000 0.023 0.000 1.233 122 F CB -1.876 37.145 39.000 0.034 0.000 1.708 122 F HN 0.306 nan 8.300 nan 0.000 0.298 123 D N 0.802 121.179 120.400 -0.038 0.000 2.149 123 D HA -0.036 4.606 4.640 0.003 0.000 0.201 123 D C 0.886 177.047 176.300 -0.231 0.000 0.972 123 D CA 1.596 55.528 54.000 -0.112 0.000 0.835 123 D CB 0.225 40.997 40.800 -0.047 0.000 0.966 123 D HN 0.353 nan 8.370 nan 0.000 0.476 124 K N -0.748 119.517 120.400 -0.225 0.000 2.501 124 K HA 0.321 4.643 4.320 0.003 0.000 0.252 124 K C -1.752 174.781 176.600 -0.112 0.000 0.934 124 K CA -0.746 55.387 56.287 -0.256 0.000 0.797 124 K CB 0.949 33.345 32.500 -0.172 0.000 1.270 124 K HN -0.186 nan 8.250 nan 0.000 0.431 125 F N 3.017 122.899 119.950 -0.114 0.000 2.508 125 F HA 0.532 5.060 4.527 0.003 0.000 0.325 125 F C -0.531 175.130 175.800 -0.232 0.000 1.090 125 F CA -1.076 56.914 58.000 -0.016 0.000 0.945 125 F CB 1.099 40.138 39.000 0.065 0.000 1.156 125 F HN 0.313 nan 8.300 nan 0.000 0.463 126 F N 3.630 123.766 119.950 0.309 0.000 2.436 126 F HA 0.682 5.210 4.527 0.002 0.000 0.340 126 F C 0.142 176.013 175.800 0.119 0.000 1.113 126 F CA -0.772 57.344 58.000 0.193 0.000 1.022 126 F CB 1.650 40.735 39.000 0.141 0.000 1.128 126 F HN 0.374 nan 8.300 nan 0.000 0.466 127 M N 1.633 121.319 119.600 0.144 0.000 2.550 127 M HA 0.832 5.314 4.480 0.003 0.000 0.292 127 M C -2.214 174.021 176.300 -0.108 0.000 1.221 127 M CA -0.550 54.733 55.300 -0.027 0.000 0.873 127 M CB 2.907 35.412 32.600 -0.158 0.000 1.727 127 M HN 0.474 nan 8.290 nan 0.000 0.459 128 D N 0.363 120.745 120.400 -0.031 0.000 2.663 128 D HA 0.419 5.061 4.640 0.003 0.000 0.233 128 D C -2.232 174.128 176.300 0.100 0.000 1.240 128 D CA -0.179 53.900 54.000 0.132 0.000 0.774 128 D CB 1.728 42.626 40.800 0.163 0.000 1.443 128 D HN 0.635 nan 8.370 nan 0.000 0.441 129 Y N 0.830 121.323 120.300 0.321 0.000 2.308 129 Y HA 0.480 5.032 4.550 0.003 0.000 0.329 129 Y C 0.520 176.537 175.900 0.195 0.000 1.111 129 Y CA -0.498 57.747 58.100 0.240 0.000 1.179 129 Y CB 1.044 39.609 38.460 0.176 0.000 1.201 129 Y HN 0.258 nan 8.280 nan 0.000 0.483 130 I N 0.327 121.096 120.570 0.332 0.000 2.648 130 I HA 1.053 5.225 4.170 0.003 0.000 0.304 130 I C 0.306 176.513 176.117 0.150 0.000 1.009 130 I CA -0.524 60.884 61.300 0.179 0.000 1.114 130 I CB 1.961 39.985 38.000 0.040 0.000 1.293 130 I HN 0.689 nan 8.210 nan 0.000 0.449 131 G N 3.514 112.302 108.800 -0.020 0.000 2.331 131 G HA2 0.100 4.062 3.960 0.003 0.000 0.402 131 G HA3 0.100 4.062 3.960 0.003 0.000 0.402 131 G C -3.169 171.603 174.900 -0.213 0.000 1.275 131 G CA -0.786 44.131 45.100 -0.305 0.000 1.003 131 G HN 0.715 nan 8.290 nan 0.000 0.500 132 P HA 0.503 nan 4.420 nan 0.000 0.271 132 P C -0.127 176.918 177.300 -0.426 0.000 1.216 132 P CA -0.021 62.612 63.100 -0.778 0.000 0.776 132 P CB 0.696 32.153 31.700 -0.405 0.000 0.881 133 L N 3.896 124.871 121.223 -0.413 0.000 2.332 133 L HA 0.483 4.825 4.340 0.003 0.000 0.269 133 L C -2.149 174.709 176.870 -0.019 0.000 1.016 133 L CA -2.811 51.850 54.840 -0.299 0.000 0.809 133 L CB 0.841 42.499 42.059 -0.668 0.000 1.280 133 L HN 0.162 nan 8.230 nan 0.000 0.447 134 P HA 0.015 nan 4.420 nan 0.000 0.263 134 P C -2.482 175.077 177.300 0.430 0.000 1.175 134 P CA -0.577 62.659 63.100 0.226 0.000 0.761 134 P CB -0.274 31.572 31.700 0.244 0.000 0.794 135 P HA 0.017 nan 4.420 nan 0.000 0.263 135 P C -0.303 177.059 177.300 0.103 0.000 1.247 135 P CA 0.688 63.896 63.100 0.180 0.000 0.876 135 P CB 0.080 31.827 31.700 0.079 0.000 0.928 136 S N 3.656 119.353 115.700 -0.005 0.000 2.566 136 S HA 0.147 4.619 4.470 0.003 0.000 0.324 136 S C 0.356 174.798 174.600 -0.263 0.000 1.081 136 S CA -0.342 57.669 58.200 -0.315 0.000 1.105 136 S CB -0.093 62.476 63.200 -1.051 0.000 0.981 136 S HN 0.419 nan 8.310 nan 0.000 0.464 137 Q N 2.832 122.527 119.800 -0.175 0.000 2.437 137 Q HA -0.253 4.089 4.340 0.003 0.000 0.274 137 Q C 0.887 176.734 176.000 -0.255 0.000 1.165 137 Q CA 0.955 56.647 55.803 -0.186 0.000 0.925 137 Q CB -1.775 26.813 28.738 -0.250 0.000 1.327 137 Q HN 1.523 nan 8.270 nan 0.000 0.505 138 G N -1.799 106.873 108.800 -0.212 0.000 2.141 138 G HA2 -0.321 3.640 3.960 0.003 0.000 0.242 138 G HA3 -0.321 3.640 3.960 0.003 0.000 0.242 138 G C -0.429 174.251 174.900 -0.367 0.000 0.982 138 G CA 0.275 45.199 45.100 -0.293 0.000 0.662 138 G HN 0.364 nan 8.290 nan 0.000 0.527 139 Y N -1.121 119.137 120.300 -0.070 0.000 2.387 139 Y HA 0.690 5.241 4.550 0.003 0.000 0.336 139 Y C 1.259 177.385 175.900 0.377 0.000 1.067 139 Y CA -0.844 57.332 58.100 0.126 0.000 1.114 139 Y CB 1.660 40.176 38.460 0.092 0.000 1.208 139 Y HN -0.040 nan 8.280 nan 0.000 0.458 140 L N 1.633 123.169 121.223 0.523 0.000 2.840 140 L HA 0.295 4.637 4.340 0.003 0.000 0.249 140 L C -1.035 175.800 176.870 -0.058 0.000 1.119 140 L CA 0.008 55.005 54.840 0.262 0.000 0.930 140 L CB 0.489 42.616 42.059 0.113 0.000 1.295 140 L HN 0.526 nan 8.230 nan 0.000 0.534 141 Y N -1.168 119.327 120.300 0.325 0.000 2.576 141 Y HA 0.637 5.189 4.550 0.003 0.000 0.346 141 Y C -0.399 175.711 175.900 0.351 0.000 1.018 141 Y CA -1.211 57.037 58.100 0.247 0.000 1.050 141 Y CB 2.030 40.594 38.460 0.173 0.000 1.280 141 Y HN -0.480 nan 8.280 nan 0.000 0.474 142 V N 3.044 123.219 119.914 0.434 0.000 2.588 142 V HA 0.332 4.453 4.120 0.003 0.000 0.304 142 V C -0.996 175.274 176.094 0.293 0.000 1.042 142 V CA -0.836 61.671 62.300 0.344 0.000 0.877 142 V CB 1.906 33.819 31.823 0.149 0.000 0.996 142 V HN 0.551 nan 8.190 nan 0.000 0.425 143 L N 6.661 127.990 121.223 0.176 0.000 2.315 143 L HA 0.483 4.825 4.340 0.003 0.000 0.283 143 L C -0.254 176.644 176.870 0.047 0.000 1.089 143 L CA 0.458 55.198 54.840 -0.167 0.000 0.833 143 L CB 1.137 43.058 42.059 -0.230 0.000 1.170 143 L HN 0.473 nan 8.230 nan 0.000 0.442 144 V N 6.516 126.433 119.914 0.004 0.000 2.364 144 V HA 0.385 4.506 4.120 0.003 0.000 0.272 144 V C -0.153 175.995 176.094 0.090 0.000 1.036 144 V CA -0.566 61.770 62.300 0.059 0.000 0.880 144 V CB 1.267 33.114 31.823 0.041 0.000 0.991 144 V HN 0.520 nan 8.190 nan 0.000 0.460 145 V N 5.968 125.986 119.914 0.172 0.000 2.409 145 V HA 0.509 4.631 4.120 0.003 0.000 0.291 145 V C -0.202 176.079 176.094 0.312 0.000 1.020 145 V CA -0.591 61.825 62.300 0.193 0.000 0.848 145 V CB 1.873 33.762 31.823 0.109 0.000 0.990 145 V HN 0.584 nan 8.190 nan 0.000 0.430 146 V N 3.104 123.205 119.914 0.312 0.000 2.448 146 V HA 0.364 4.486 4.120 0.003 0.000 0.295 146 V C -0.235 176.172 176.094 0.522 0.000 1.025 146 V CA -0.678 61.828 62.300 0.345 0.000 0.859 146 V CB 1.943 33.907 31.823 0.236 0.000 0.988 146 V HN 0.949 nan 8.190 nan 0.000 0.431 147 D N 3.606 124.343 120.400 0.563 0.000 2.425 147 D HA 0.272 4.914 4.640 0.003 0.000 0.247 147 D C 1.348 177.913 176.300 0.442 0.000 1.147 147 D CA 0.861 55.231 54.000 0.617 0.000 0.879 147 D CB 1.837 42.925 40.800 0.480 0.000 1.179 147 D HN 0.598 nan 8.370 nan 0.000 0.456 148 G N 3.312 112.396 108.800 0.472 0.000 2.408 148 G HA2 -0.264 3.697 3.960 0.003 0.000 0.217 148 G HA3 -0.264 3.697 3.960 0.003 0.000 0.217 148 G C 1.317 176.360 174.900 0.239 0.000 1.150 148 G CA 0.811 46.194 45.100 0.472 0.000 0.776 148 G HN 0.589 nan 8.290 nan 0.000 0.542 149 M N 1.037 120.733 119.600 0.160 0.000 2.191 149 M HA 0.002 4.483 4.480 0.003 0.000 0.262 149 M C 2.671 179.002 176.300 0.052 0.000 1.083 149 M CA 2.184 57.531 55.300 0.078 0.000 1.154 149 M CB 0.041 32.660 32.600 0.033 0.000 1.344 149 M HN 0.232 nan 8.290 nan 0.000 0.431 150 T N -3.317 111.267 114.554 0.050 0.000 3.057 150 T HA 0.317 4.669 4.350 0.003 0.000 0.254 150 T C 1.485 176.229 174.700 0.072 0.000 1.094 150 T CA 0.568 62.691 62.100 0.038 0.000 1.088 150 T CB -0.153 68.711 68.868 -0.007 0.000 0.934 150 T HN 0.722 nan 8.240 nan 0.000 0.497 151 G N 1.055 109.913 108.800 0.098 0.000 2.168 151 G HA2 -0.273 3.688 3.960 0.003 0.000 0.263 151 G HA3 -0.273 3.688 3.960 0.003 0.000 0.263 151 G C -0.088 174.840 174.900 0.046 0.000 0.977 151 G CA 0.048 45.195 45.100 0.079 0.000 0.659 151 G HN 0.656 nan 8.290 nan 0.000 0.533 152 F N 2.623 122.497 119.950 -0.126 0.000 2.578 152 F HA 0.465 4.993 4.527 0.003 0.000 0.381 152 F C 0.859 176.369 175.800 -0.482 0.000 1.069 152 F CA 1.004 58.792 58.000 -0.354 0.000 1.231 152 F CB 0.754 39.434 39.000 -0.534 0.000 1.086 152 F HN 0.022 nan 8.300 nan 0.000 0.564 153 T N 6.343 120.435 114.554 -0.770 0.000 2.797 153 T HA 0.260 4.612 4.350 0.003 0.000 0.279 153 T C -0.828 173.526 174.700 -0.576 0.000 0.991 153 T CA -0.406 61.436 62.100 -0.429 0.000 0.979 153 T CB 0.708 69.404 68.868 -0.286 0.000 0.943 153 T HN 0.450 nan 8.240 nan 0.000 0.444 154 W N 3.416 124.666 121.300 -0.083 0.000 2.573 154 W HA 0.568 5.229 4.660 0.003 0.000 0.326 154 W C -0.935 175.426 176.519 -0.264 0.000 1.049 154 W CA -0.930 56.312 57.345 -0.172 0.000 1.220 154 W CB 1.256 30.662 29.460 -0.091 0.000 1.373 154 W HN 0.320 nan 8.180 nan 0.000 0.507 155 L N 3.616 124.722 121.223 -0.195 0.000 2.325 155 L HA 0.413 4.754 4.340 0.003 0.000 0.281 155 L C -1.298 175.379 176.870 -0.322 0.000 1.004 155 L CA -1.003 53.744 54.840 -0.156 0.000 0.823 155 L CB 0.992 42.995 42.059 -0.092 0.000 1.236 155 L HN 0.273 nan 8.230 nan 0.000 0.415 156 Y N 3.767 124.146 120.300 0.132 0.000 2.338 156 Y HA 0.369 4.921 4.550 0.003 0.000 0.328 156 Y C -2.171 173.847 175.900 0.196 0.000 0.965 156 Y CA -2.672 55.514 58.100 0.144 0.000 1.208 156 Y CB 1.428 39.962 38.460 0.124 0.000 1.132 156 Y HN 0.369 nan 8.280 nan 0.000 0.469 157 P HA 0.175 nan 4.420 nan 0.000 0.276 157 P C -0.258 177.320 177.300 0.463 0.000 1.230 157 P CA -0.037 63.274 63.100 0.352 0.000 0.776 157 P CB 1.611 33.376 31.700 0.107 0.000 0.888 158 T N -1.084 113.849 114.554 0.632 0.000 2.841 158 T HA 0.422 4.773 4.350 0.003 0.000 0.296 158 T C 0.756 175.788 174.700 0.553 0.000 1.166 158 T CA -0.766 61.683 62.100 0.582 0.000 1.007 158 T CB 1.902 71.030 68.868 0.435 0.000 1.253 158 T HN 0.164 nan 8.240 nan 0.000 0.511 159 K N -0.082 120.492 120.400 0.290 0.000 2.211 159 K HA 0.521 4.843 4.320 0.003 0.000 0.201 159 K C 0.796 177.498 176.600 0.170 0.000 1.052 159 K CA 0.570 56.955 56.287 0.162 0.000 0.973 159 K CB 0.283 32.776 32.500 -0.012 0.000 0.766 159 K HN 0.766 nan 8.250 nan 0.000 0.466 160 A N 1.289 124.109 122.820 0.000 0.000 2.498 160 A HA 0.425 4.747 4.320 0.003 0.000 0.298 160 A C -2.666 174.508 177.584 -0.685 0.000 1.075 160 A CA -1.481 50.370 52.037 -0.310 0.000 0.714 160 A CB 1.128 19.986 19.000 -0.237 0.000 1.299 160 A HN -0.134 nan 8.150 nan 0.000 0.407 161 P HA 0.158 nan 4.420 nan 0.000 0.220 161 P C -0.259 176.459 177.300 -0.969 0.000 1.806 161 P CA 0.212 62.322 63.100 -1.650 0.000 0.976 161 P CB -0.346 30.428 31.700 -1.543 0.000 1.952 162 S N -1.017 114.321 115.700 -0.603 0.000 2.638 162 S HA 0.373 4.845 4.470 0.003 0.000 0.298 162 S C 1.344 175.800 174.600 -0.241 0.000 1.111 162 S CA -0.393 57.595 58.200 -0.353 0.000 1.027 162 S CB 0.730 63.789 63.200 -0.235 0.000 1.064 162 S HN 0.027 nan 8.310 nan 0.000 0.525 163 T N 2.343 116.781 114.554 -0.195 0.000 2.665 163 T HA -0.183 4.168 4.350 0.003 0.000 0.268 163 T C 2.266 176.924 174.700 -0.069 0.000 1.035 163 T CA 2.278 64.308 62.100 -0.116 0.000 1.151 163 T CB -0.915 67.943 68.868 -0.016 0.000 0.862 163 T HN 0.902 nan 8.240 nan 0.000 0.438 164 S N 2.337 118.001 115.700 -0.060 0.000 2.359 164 S HA -0.126 4.346 4.470 0.003 0.000 0.223 164 S C 2.441 177.016 174.600 -0.042 0.000 1.039 164 S CA 1.235 59.410 58.200 -0.041 0.000 1.042 164 S CB -0.878 62.304 63.200 -0.031 0.000 0.915 164 S HN 0.547 nan 8.310 nan 0.000 0.439 165 A N 1.629 124.433 122.820 -0.027 0.000 1.930 165 A HA -0.002 4.319 4.320 0.003 0.000 0.217 165 A C 2.420 180.023 177.584 0.032 0.000 1.175 165 A CA 1.975 54.030 52.037 0.031 0.000 0.627 165 A CB -1.580 17.464 19.000 0.074 0.000 0.815 165 A HN 0.598 nan 8.150 nan 0.000 0.443 166 T N -0.437 114.128 114.554 0.018 0.000 2.708 166 T HA -0.112 4.240 4.350 0.003 0.000 0.266 166 T C 1.866 176.442 174.700 -0.207 0.000 1.037 166 T CA 1.582 63.657 62.100 -0.041 0.000 1.146 166 T CB -0.408 68.404 68.868 -0.093 0.000 0.865 166 T HN 0.143 nan 8.240 nan 0.000 0.435 167 V N 1.594 121.357 119.914 -0.251 0.000 2.358 167 V HA -0.159 3.963 4.120 0.003 0.000 0.246 167 V C 2.517 178.424 176.094 -0.312 0.000 1.047 167 V CA 1.662 63.662 62.300 -0.500 0.000 1.035 167 V CB -0.526 31.050 31.823 -0.412 0.000 0.658 167 V HN 0.455 nan 8.190 nan 0.000 0.452 168 K N 0.163 120.467 120.400 -0.159 0.000 2.009 168 K HA -0.194 4.127 4.320 0.003 0.000 0.210 168 K C 2.329 178.838 176.600 -0.152 0.000 1.049 168 K CA 2.089 58.322 56.287 -0.090 0.000 0.929 168 K CB -0.262 32.224 32.500 -0.023 0.000 0.714 168 K HN 0.456 nan 8.250 nan 0.000 0.440 169 S N 1.334 116.889 115.700 -0.243 0.000 2.356 169 S HA -0.113 4.359 4.470 0.003 0.000 0.223 169 S C 1.917 176.142 174.600 -0.626 0.000 1.032 169 S CA 1.408 59.264 58.200 -0.573 0.000 1.005 169 S CB -0.301 62.525 63.200 -0.622 0.000 0.867 169 S HN 0.276 nan 8.310 nan 0.000 0.449 170 L N 1.652 122.642 121.223 -0.389 0.000 2.201 170 L HA -0.083 4.259 4.340 0.003 0.000 0.212 170 L C 2.105 178.993 176.870 0.030 0.000 1.105 170 L CA 0.686 55.414 54.840 -0.187 0.000 0.775 170 L CB -0.682 41.282 42.059 -0.159 0.000 0.913 170 L HN 0.251 nan 8.230 nan 0.000 0.440 171 N N -0.166 118.552 118.700 0.029 0.000 2.166 171 N HA -0.137 4.605 4.740 0.003 0.000 0.186 171 N C 1.883 177.423 175.510 0.050 0.000 1.019 171 N CA 1.068 54.205 53.050 0.146 0.000 0.856 171 N CB -0.305 38.265 38.487 0.138 0.000 0.993 171 N HN 0.105 nan 8.380 nan 0.000 0.426 172 V N 1.121 121.014 119.914 -0.035 0.000 2.270 172 V HA -0.160 3.962 4.120 0.003 0.000 0.245 172 V C 2.335 178.422 176.094 -0.011 0.000 1.043 172 V CA 1.016 63.313 62.300 -0.005 0.000 1.014 172 V CB -0.534 31.301 31.823 0.019 0.000 0.645 172 V HN 0.192 nan 8.190 nan 0.000 0.447 173 L N 1.141 122.305 121.223 -0.099 0.000 2.017 173 L HA -0.154 4.187 4.340 0.003 0.000 0.208 173 L C 2.575 179.390 176.870 -0.093 0.000 1.073 173 L CA 2.852 57.594 54.840 -0.162 0.000 0.745 173 L CB -1.099 40.761 42.059 -0.333 0.000 0.894 173 L HN 0.600 nan 8.230 nan 0.000 0.432 174 T N -4.475 110.089 114.554 0.016 0.000 3.160 174 T HA 0.018 4.370 4.350 0.003 0.000 0.257 174 T C 1.689 176.375 174.700 -0.022 0.000 1.147 174 T CA 0.800 62.924 62.100 0.041 0.000 1.064 174 T CB -0.516 68.439 68.868 0.145 0.000 0.949 174 T HN 0.292 nan 8.240 nan 0.000 0.526 175 S N 1.178 116.866 115.700 -0.020 0.000 2.447 175 S HA 0.096 4.568 4.470 0.003 0.000 0.233 175 S C 1.727 176.276 174.600 -0.084 0.000 1.006 175 S CA 0.396 58.577 58.200 -0.032 0.000 0.957 175 S CB -0.237 62.964 63.200 0.003 0.000 0.773 175 S HN 0.463 nan 8.310 nan 0.000 0.507 176 I N 0.865 121.351 120.570 -0.140 0.000 2.339 176 I HA 0.222 4.393 4.170 0.003 0.000 0.245 176 I C 1.035 176.894 176.117 -0.430 0.000 1.096 176 I CA 0.598 61.744 61.300 -0.257 0.000 1.408 176 I CB -1.199 36.627 38.000 -0.289 0.000 1.092 176 I HN 0.189 nan 8.210 nan 0.000 0.423 177 A N 0.628 123.173 122.820 -0.460 0.000 2.594 177 A HA 0.579 4.901 4.320 0.003 0.000 0.296 177 A C -1.037 176.419 177.584 -0.214 0.000 1.061 177 A CA -0.505 51.280 52.037 -0.420 0.000 0.689 177 A CB 1.234 19.776 19.000 -0.764 0.000 1.280 177 A HN -0.009 nan 8.150 nan 0.000 0.406 178 I N 3.178 123.648 120.570 -0.167 0.000 2.312 178 I HA 0.330 4.502 4.170 0.003 0.000 0.291 178 I C -1.945 174.065 176.117 -0.178 0.000 1.031 178 I CA -1.852 59.364 61.300 -0.141 0.000 1.293 178 I CB 0.571 38.478 38.000 -0.154 0.000 1.403 178 I HN 0.436 nan 8.210 nan 0.000 0.484 179 P HA 0.239 nan 4.420 nan 0.000 0.274 179 P C 0.553 177.702 177.300 -0.252 0.000 1.231 179 P CA -0.482 62.378 63.100 -0.400 0.000 0.790 179 P CB 1.454 32.670 31.700 -0.807 0.000 0.951 180 R N 1.045 121.416 120.500 -0.216 0.000 2.090 180 R HA 0.080 4.421 4.340 0.003 0.000 0.228 180 R C -0.053 176.179 176.300 -0.114 0.000 1.110 180 R CA 1.066 57.081 56.100 -0.142 0.000 0.973 180 R CB 0.148 30.379 30.300 -0.114 0.000 0.869 180 R HN 0.368 nan 8.270 nan 0.000 0.440 181 V N 0.985 120.806 119.914 -0.155 0.000 2.888 181 V HA 0.399 4.521 4.120 0.003 0.000 0.309 181 V C -0.785 175.207 176.094 -0.171 0.000 1.114 181 V CA -0.800 61.440 62.300 -0.100 0.000 0.940 181 V CB 2.404 34.195 31.823 -0.053 0.000 1.021 181 V HN 0.046 nan 8.190 nan 0.000 0.426 182 I N 3.462 123.951 120.570 -0.135 0.000 2.498 182 I HA 0.474 4.646 4.170 0.003 0.000 0.290 182 I C -0.934 175.058 176.117 -0.209 0.000 1.032 182 I CA -0.570 60.662 61.300 -0.112 0.000 1.073 182 I CB 1.982 40.008 38.000 0.043 0.000 1.251 182 I HN 0.667 nan 8.210 nan 0.000 0.426 183 H N 5.434 124.304 119.070 -0.332 0.000 2.469 183 H HA 0.685 5.243 4.556 0.003 0.000 0.342 183 H C -1.177 174.026 175.328 -0.209 0.000 1.115 183 H CA -0.192 55.674 56.048 -0.304 0.000 1.204 183 H CB 1.959 31.532 29.762 -0.315 0.000 1.492 183 H HN 0.740 nan 8.280 nan 0.000 0.499 184 S N 2.881 118.210 115.700 -0.618 0.000 2.625 184 S HA 0.277 4.749 4.470 0.003 0.000 0.271 184 S C -0.807 173.699 174.600 -0.157 0.000 1.161 184 S CA -0.943 57.056 58.200 -0.336 0.000 0.820 184 S CB 1.823 64.615 63.200 -0.680 0.000 1.137 184 S HN 0.668 nan 8.310 nan 0.000 0.470 185 D N 0.143 120.617 120.400 0.124 0.000 2.356 185 D HA 0.165 4.807 4.640 0.003 0.000 0.258 185 D C 0.119 176.652 176.300 0.387 0.000 1.279 185 D CA -0.277 53.866 54.000 0.239 0.000 1.016 185 D CB -0.062 40.885 40.800 0.245 0.000 1.107 185 D HN 0.654 nan 8.370 nan 0.000 0.544 186 Q N -0.872 119.088 119.800 0.267 0.000 2.296 186 Q HA 0.303 4.644 4.340 0.003 0.000 0.273 186 Q C 0.316 176.383 176.000 0.110 0.000 0.900 186 Q CA -0.520 55.377 55.803 0.158 0.000 0.993 186 Q CB 0.587 29.323 28.738 -0.003 0.000 1.132 186 Q HN 0.543 nan 8.270 nan 0.000 0.439 187 G N -0.127 108.790 108.800 0.194 0.000 2.559 187 G HA2 0.145 4.106 3.960 0.003 0.000 0.235 187 G HA3 0.145 4.106 3.960 0.003 0.000 0.235 187 G C 0.942 175.727 174.900 -0.193 0.000 1.266 187 G CA 0.206 45.280 45.100 -0.044 0.000 0.847 187 G HN 0.401 nan 8.290 nan 0.000 0.583 188 A N 1.834 124.514 122.820 -0.232 0.000 1.940 188 A HA 0.053 4.374 4.320 0.003 0.000 0.219 188 A C 2.794 180.212 177.584 -0.277 0.000 1.176 188 A CA 2.556 54.467 52.037 -0.210 0.000 0.631 188 A CB -0.758 18.129 19.000 -0.188 0.000 0.814 188 A HN 1.447 nan 8.150 nan 0.000 0.446 189 A N -1.019 121.493 122.820 -0.513 0.000 1.940 189 A HA -0.029 4.293 4.320 0.003 0.000 0.219 189 A C 1.797 179.092 177.584 -0.482 0.000 1.176 189 A CA 1.790 53.481 52.037 -0.578 0.000 0.631 189 A CB -0.670 17.846 19.000 -0.806 0.000 0.814 189 A HN 0.528 nan 8.150 nan 0.000 0.446 190 F N -0.072 119.784 119.950 -0.156 0.000 2.530 190 F HA 0.067 4.596 4.527 0.002 0.000 0.292 190 F C 2.457 178.442 175.800 0.309 0.000 1.109 190 F CA 1.212 59.157 58.000 -0.092 0.000 1.450 190 F CB -0.944 38.110 39.000 0.090 0.000 1.114 190 F HN 0.273 nan 8.300 nan 0.000 0.560 191 T N -2.549 112.133 114.554 0.213 0.000 3.086 191 T HA 0.121 4.473 4.350 0.003 0.000 0.250 191 T C 0.904 175.648 174.700 0.073 0.000 1.074 191 T CA 0.162 62.282 62.100 0.033 0.000 0.988 191 T CB -0.825 67.914 68.868 -0.215 0.000 0.988 191 T HN 0.130 nan 8.240 nan 0.000 0.530 192 S N 1.859 117.632 115.700 0.122 0.000 2.576 192 S HA 0.174 4.645 4.470 0.003 0.000 0.272 192 S C 1.623 176.312 174.600 0.148 0.000 1.352 192 S CA -0.062 58.199 58.200 0.101 0.000 1.021 192 S CB 1.080 64.330 63.200 0.083 0.000 0.887 192 S HN 0.488 nan 8.310 nan 0.000 0.542 193 S N 1.328 117.085 115.700 0.095 0.000 2.428 193 S HA -0.095 4.377 4.470 0.003 0.000 0.230 193 S C 1.667 176.336 174.600 0.115 0.000 1.014 193 S CA 1.070 59.325 58.200 0.091 0.000 0.957 193 S CB -1.342 61.890 63.200 0.053 0.000 0.784 193 S HN 0.797 nan 8.310 nan 0.000 0.499 194 T N 1.915 116.546 114.554 0.127 0.000 2.674 194 T HA -0.001 4.351 4.350 0.003 0.000 0.265 194 T C 1.277 176.120 174.700 0.237 0.000 1.039 194 T CA 1.464 63.654 62.100 0.149 0.000 1.150 194 T CB -0.604 68.336 68.868 0.119 0.000 0.864 194 T HN 0.425 nan 8.240 nan 0.000 0.427 195 F N 2.203 122.231 119.950 0.129 0.000 2.126 195 F HA -0.022 4.507 4.527 0.002 0.000 0.299 195 F C 2.463 178.431 175.800 0.281 0.000 1.096 195 F CA 0.823 58.944 58.000 0.202 0.000 1.255 195 F CB -0.826 38.287 39.000 0.189 0.000 0.997 195 F HN 0.143 nan 8.300 nan 0.000 0.479 196 A N -0.072 122.871 122.820 0.205 0.000 1.908 196 A HA -0.195 4.126 4.320 0.003 0.000 0.218 196 A C 2.166 179.760 177.584 0.017 0.000 1.181 196 A CA 1.873 53.964 52.037 0.091 0.000 0.627 196 A CB -0.730 18.349 19.000 0.131 0.000 0.818 196 A HN 0.392 nan 8.150 nan 0.000 0.445 197 E N -1.303 118.932 120.200 0.059 0.000 2.106 197 E HA -0.195 4.157 4.350 0.003 0.000 0.192 197 E C 1.655 178.266 176.600 0.018 0.000 0.984 197 E CA 1.062 57.481 56.400 0.032 0.000 0.806 197 E CB -0.484 29.248 29.700 0.053 0.000 0.750 197 E HN 0.872 nan 8.360 nan 0.000 0.458 198 W N 1.789 123.010 121.300 -0.132 0.000 2.333 198 W HA -0.237 4.425 4.660 0.002 0.000 0.316 198 W C 2.383 178.758 176.519 -0.240 0.000 1.215 198 W CA 2.739 59.984 57.345 -0.166 0.000 1.278 198 W CB -0.451 28.916 29.460 -0.155 0.000 1.154 198 W HN 0.052 nan 8.180 nan 0.000 0.486 199 A N 0.369 123.029 122.820 -0.266 0.000 1.908 199 A HA -0.243 4.078 4.320 0.003 0.000 0.218 199 A C 2.036 179.399 177.584 -0.368 0.000 1.181 199 A CA 2.111 53.874 52.037 -0.456 0.000 0.627 199 A CB -1.000 17.805 19.000 -0.325 0.000 0.818 199 A HN 0.417 nan 8.150 nan 0.000 0.445 200 K N -0.381 119.883 120.400 -0.227 0.000 2.057 200 K HA -0.175 4.147 4.320 0.003 0.000 0.207 200 K C 1.986 178.469 176.600 -0.195 0.000 1.049 200 K CA 1.666 57.856 56.287 -0.162 0.000 0.931 200 K CB -0.165 32.282 32.500 -0.089 0.000 0.714 200 K HN 0.629 nan 8.250 nan 0.000 0.440 201 E N -0.116 119.945 120.200 -0.231 0.000 2.110 201 E HA -0.153 4.199 4.350 0.003 0.000 0.193 201 E C 1.903 178.324 176.600 -0.298 0.000 0.988 201 E CA 0.863 57.126 56.400 -0.229 0.000 0.804 201 E CB 0.133 29.709 29.700 -0.207 0.000 0.745 201 E HN 0.259 nan 8.360 nan 0.000 0.458 202 R N -0.549 119.670 120.500 -0.468 0.000 2.276 202 R HA 0.026 4.368 4.340 0.003 0.000 0.203 202 R C 1.232 177.336 176.300 -0.327 0.000 1.017 202 R CA 0.744 56.559 56.100 -0.475 0.000 1.010 202 R CB 0.289 30.115 30.300 -0.789 0.000 0.900 202 R HN 0.246 nan 8.270 nan 0.000 0.469 203 G N 1.854 110.490 108.800 -0.273 0.000 2.149 203 G HA2 -0.250 3.712 3.960 0.003 0.000 0.235 203 G HA3 -0.250 3.712 3.960 0.003 0.000 0.235 203 G C 0.045 174.841 174.900 -0.174 0.000 1.018 203 G CA -0.180 44.809 45.100 -0.185 0.000 0.728 203 G HN 0.256 nan 8.290 nan 0.000 0.508 204 I N 1.472 121.905 120.570 -0.228 0.000 2.315 204 I HA 0.252 4.423 4.170 0.003 0.000 0.291 204 I C 0.878 176.928 176.117 -0.112 0.000 1.006 204 I CA -0.947 60.244 61.300 -0.182 0.000 1.265 204 I CB 0.987 38.844 38.000 -0.240 0.000 1.387 204 I HN 0.206 nan 8.210 nan 0.000 0.475 205 H N 7.700 126.683 119.070 -0.145 0.000 2.722 205 H HA 0.358 4.915 4.556 0.003 0.000 0.328 205 H C -1.154 174.087 175.328 -0.145 0.000 1.067 205 H CA -0.294 55.682 56.048 -0.121 0.000 1.447 205 H CB 0.961 30.663 29.762 -0.100 0.000 1.469 205 H HN 0.474 nan 8.280 nan 0.000 0.544 206 L N 4.711 125.522 121.223 -0.687 0.000 2.309 206 L HA 0.321 4.663 4.340 0.003 0.000 0.282 206 L C 0.207 176.528 176.870 -0.914 0.000 1.036 206 L CA -0.391 54.055 54.840 -0.657 0.000 0.806 206 L CB 1.640 43.418 42.059 -0.469 0.000 1.220 206 L HN 0.617 nan 8.230 nan 0.000 0.429 207 E N 2.743 122.459 120.200 -0.806 0.000 2.218 207 E HA 0.465 4.816 4.350 0.003 0.000 0.263 207 E C -1.643 174.428 176.600 -0.881 0.000 0.879 207 E CA -0.601 55.447 56.400 -0.587 0.000 0.762 207 E CB 1.419 31.020 29.700 -0.166 0.000 1.166 207 E HN 0.274 nan 8.360 nan 0.000 0.415 208 F N 1.509 121.245 119.950 -0.357 0.000 2.458 208 F HA 0.251 4.780 4.527 0.004 0.000 0.330 208 F C 0.795 176.370 175.800 -0.376 0.000 1.082 208 F CA -0.889 56.895 58.000 -0.360 0.000 0.995 208 F CB 1.773 40.687 39.000 -0.144 0.000 1.170 208 F HN 0.305 nan 8.300 nan 0.000 0.478 209 S N 1.197 116.865 115.700 -0.053 0.000 2.481 209 S HA 0.360 4.832 4.470 0.003 0.000 0.282 209 S C -0.185 174.532 174.600 0.194 0.000 1.243 209 S CA -0.346 57.968 58.200 0.190 0.000 1.078 209 S CB 0.178 63.554 63.200 0.293 0.000 0.916 209 S HN 0.650 nan 8.310 nan 0.000 0.495 210 T N 4.607 119.305 114.554 0.241 0.000 2.924 210 T HA 0.542 4.894 4.350 0.003 0.000 0.291 210 T C -1.822 173.001 174.700 0.206 0.000 1.045 210 T CA -1.610 60.625 62.100 0.226 0.000 1.015 210 T CB 1.678 70.704 68.868 0.264 0.000 1.103 210 T HN 0.326 nan 8.240 nan 0.000 0.496 211 P HA -0.014 nan 4.420 nan 0.000 0.219 211 P C 0.228 177.417 177.300 -0.185 0.000 1.146 211 P CA 1.160 64.216 63.100 -0.074 0.000 0.808 211 P CB 0.046 31.618 31.700 -0.213 0.000 0.779 212 Y N -3.387 116.991 120.300 0.130 0.000 2.458 212 Y HA 0.142 4.693 4.550 0.002 0.000 0.256 212 Y C 1.208 177.203 175.900 0.158 0.000 1.159 212 Y CA -0.203 57.968 58.100 0.119 0.000 1.261 212 Y CB -0.227 38.293 38.460 0.101 0.000 1.119 212 Y HN 0.040 nan 8.280 nan 0.000 0.524 213 H N 2.621 121.814 119.070 0.205 0.000 2.459 213 H HA 0.270 4.827 4.556 0.002 0.000 0.332 213 H C -2.770 172.648 175.328 0.150 0.000 1.094 213 H CA -2.376 53.783 56.048 0.186 0.000 1.224 213 H CB 2.148 32.041 29.762 0.218 0.000 1.449 213 H HN -0.060 nan 8.280 nan 0.000 0.484 214 P HA 0.094 nan 4.420 nan 0.000 0.286 214 P C -0.408 176.813 177.300 -0.132 0.000 1.321 214 P CA -0.353 62.639 63.100 -0.178 0.000 0.790 214 P CB 1.012 32.612 31.700 -0.166 0.000 0.897 220 V N 0.639 120.501 119.914 -0.087 0.000 2.720 220 V HA -0.010 4.111 4.120 0.003 0.000 0.256 220 V C 1.955 177.968 176.094 -0.135 0.000 1.082 220 V CA 2.456 64.672 62.300 -0.141 0.000 1.101 220 V CB -0.458 31.298 31.823 -0.111 0.000 0.693 220 V HN 0.554 nan 8.190 nan 0.000 0.479 221 E N 1.197 121.360 120.200 -0.060 0.000 2.152 221 E HA 0.010 4.361 4.350 0.003 0.000 0.195 221 E C 2.340 178.926 176.600 -0.023 0.000 0.934 221 E CA 0.690 57.079 56.400 -0.018 0.000 0.869 221 E CB -0.242 29.474 29.700 0.026 0.000 0.842 221 E HN 0.437 nan 8.360 nan 0.000 0.472 222 R N 0.535 121.020 120.500 -0.025 0.000 2.096 222 R HA -0.124 4.218 4.340 0.003 0.000 0.235 222 R C 1.948 178.229 176.300 -0.033 0.000 1.127 222 R CA 1.690 57.778 56.100 -0.021 0.000 0.968 222 R CB -0.075 30.215 30.300 -0.017 0.000 0.861 222 R HN -0.050 nan 8.270 nan 0.000 0.440 223 K N 0.640 121.010 120.400 -0.051 0.000 2.001 223 K HA -0.118 4.204 4.320 0.003 0.000 0.214 223 K C 1.839 178.405 176.600 -0.056 0.000 1.050 223 K CA 2.138 58.392 56.287 -0.054 0.000 0.934 223 K CB -0.276 32.175 32.500 -0.081 0.000 0.718 223 K HN 0.247 nan 8.250 nan 0.000 0.443 224 N N -0.026 118.630 118.700 -0.072 0.000 2.069 224 N HA -0.141 4.600 4.740 0.003 0.000 0.191 224 N C 1.832 177.331 175.510 -0.019 0.000 1.031 224 N CA 1.608 54.631 53.050 -0.046 0.000 0.852 224 N CB -0.374 38.093 38.487 -0.033 0.000 1.018 224 N HN 0.108 nan 8.380 nan 0.000 0.423 225 S N 1.376 117.070 115.700 -0.010 0.000 2.359 225 S HA -0.134 4.338 4.470 0.003 0.000 0.224 225 S C 1.321 175.909 174.600 -0.019 0.000 1.035 225 S CA 1.310 59.510 58.200 -0.001 0.000 1.018 225 S CB -0.319 62.885 63.200 0.005 0.000 0.876 225 S HN 0.364 nan 8.310 nan 0.000 0.448 226 D N 1.792 122.173 120.400 -0.032 0.000 2.097 226 D HA -0.133 4.508 4.640 0.003 0.000 0.195 226 D C 1.997 178.255 176.300 -0.070 0.000 0.989 226 D CA 1.430 55.402 54.000 -0.046 0.000 0.827 226 D CB -0.510 40.261 40.800 -0.049 0.000 0.966 226 D HN 0.566 nan 8.370 nan 0.000 0.456 227 M N 0.396 119.947 119.600 -0.082 0.000 2.175 227 M HA -0.043 4.438 4.480 0.003 0.000 0.264 227 M C 1.704 177.953 176.300 -0.084 0.000 1.063 227 M CA 1.630 56.864 55.300 -0.111 0.000 1.119 227 M CB -0.147 32.383 32.600 -0.118 0.000 1.377 227 M HN -0.250 nan 8.290 nan 0.000 0.415 228 K N 0.030 120.400 120.400 -0.050 0.000 2.155 228 K HA -0.042 4.280 4.320 0.003 0.000 0.203 228 K C 2.380 178.955 176.600 -0.042 0.000 1.052 228 K CA 1.189 57.456 56.287 -0.033 0.000 0.948 228 K CB -0.254 32.249 32.500 0.004 0.000 0.728 228 K HN 0.460 nan 8.250 nan 0.000 0.448 229 R N 1.388 121.864 120.500 -0.041 0.000 2.073 229 R HA -0.091 4.251 4.340 0.003 0.000 0.234 229 R C 2.273 178.536 176.300 -0.062 0.000 1.134 229 R CA 1.069 57.142 56.100 -0.044 0.000 0.952 229 R CB -0.281 29.997 30.300 -0.036 0.000 0.850 229 R HN 0.195 nan 8.270 nan 0.000 0.433 230 L N 0.746 121.925 121.223 -0.074 0.000 2.012 230 L HA -0.211 4.131 4.340 0.003 0.000 0.210 230 L C 2.328 179.143 176.870 -0.092 0.000 1.073 230 L CA 1.149 55.937 54.840 -0.086 0.000 0.748 230 L CB -0.379 41.613 42.059 -0.113 0.000 0.891 230 L HN 0.331 nan 8.230 nan 0.000 0.431 231 L N -0.051 121.114 121.223 -0.097 0.000 1.990 231 L HA -0.248 4.094 4.340 0.003 0.000 0.213 231 L C 2.590 179.387 176.870 -0.121 0.000 1.072 231 L CA 2.476 57.253 54.840 -0.104 0.000 0.755 231 L CB -1.517 40.486 42.059 -0.093 0.000 0.889 231 L HN 0.323 nan 8.230 nan 0.000 0.432 232 T N -0.443 114.042 114.554 -0.116 0.000 2.684 232 T HA -0.245 4.107 4.350 0.003 0.000 0.267 232 T C 1.883 176.503 174.700 -0.133 0.000 1.036 232 T CA 1.677 63.691 62.100 -0.144 0.000 1.148 232 T CB -0.140 68.664 68.868 -0.107 0.000 0.863 232 T HN 0.304 nan 8.240 nan 0.000 0.436 233 K N 0.951 121.294 120.400 -0.094 0.000 2.044 233 K HA -0.115 4.206 4.320 0.003 0.000 0.210 233 K C 2.301 178.857 176.600 -0.072 0.000 1.049 233 K CA 1.359 57.602 56.287 -0.074 0.000 0.927 233 K CB -0.421 32.044 32.500 -0.058 0.000 0.713 233 K HN 0.315 nan 8.250 nan 0.000 0.443 234 L N 0.939 122.116 121.223 -0.076 0.000 2.042 234 L HA -0.216 4.125 4.340 0.003 0.000 0.210 234 L C 2.491 179.331 176.870 -0.049 0.000 1.076 234 L CA 1.160 55.966 54.840 -0.057 0.000 0.749 234 L CB -0.410 41.613 42.059 -0.060 0.000 0.893 234 L HN 0.249 nan 8.230 nan 0.000 0.432 235 L N -1.360 119.795 121.223 -0.114 0.000 2.068 235 L HA -0.116 4.226 4.340 0.003 0.000 0.204 235 L C 2.513 179.278 176.870 -0.175 0.000 1.076 235 L CA 0.537 55.273 54.840 -0.173 0.000 0.753 235 L CB -0.601 41.172 42.059 -0.476 0.000 0.910 235 L HN 0.025 nan 8.230 nan 0.000 0.439 236 V N 0.702 120.501 119.914 -0.192 0.000 2.490 236 V HA -0.183 3.938 4.120 0.003 0.000 0.250 236 V C 2.506 178.587 176.094 -0.021 0.000 1.061 236 V CA 1.888 64.122 62.300 -0.110 0.000 1.064 236 V CB -1.200 30.558 31.823 -0.110 0.000 0.670 236 V HN 0.584 nan 8.190 nan 0.000 0.461 237 G N -0.172 108.616 108.800 -0.020 0.000 2.625 237 G HA2 -0.130 3.832 3.960 0.003 0.000 0.214 237 G HA3 -0.130 3.832 3.960 0.003 0.000 0.214 237 G C 1.016 175.940 174.900 0.039 0.000 1.132 237 G CA -0.038 45.065 45.100 0.005 0.000 0.782 237 G HN 0.492 nan 8.290 nan 0.000 0.538 238 R N 0.125 120.674 120.500 0.081 0.000 2.681 238 R HA 0.202 4.544 4.340 0.003 0.000 0.277 238 R C -1.622 174.809 176.300 0.219 0.000 1.563 238 R CA -1.403 54.773 56.100 0.127 0.000 1.673 238 R CB 1.576 31.954 30.300 0.131 0.000 1.258 238 R HN 0.060 nan 8.270 nan 0.000 0.650 239 P HA -0.259 nan 4.420 nan 0.000 0.216 239 P C 1.063 178.515 177.300 0.254 0.000 1.157 239 P CA 1.896 65.132 63.100 0.227 0.000 0.880 239 P CB 0.274 32.047 31.700 0.121 0.000 0.791 240 T N -5.783 108.850 114.554 0.131 0.000 3.001 240 T HA 0.220 4.572 4.350 0.003 0.000 0.251 240 T C 1.448 176.141 174.700 -0.013 0.000 1.040 240 T CA -0.028 62.097 62.100 0.042 0.000 0.985 240 T CB -0.066 68.819 68.868 0.028 0.000 1.011 240 T HN -0.050 nan 8.240 nan 0.000 0.509 241 K N 0.699 121.120 120.400 0.036 0.000 2.355 241 K HA 0.186 4.508 4.320 0.003 0.000 0.198 241 K C 1.900 178.515 176.600 0.025 0.000 1.039 241 K CA 0.085 56.381 56.287 0.015 0.000 1.075 241 K CB -0.059 32.464 32.500 0.037 0.000 0.870 241 K HN 0.671 nan 8.250 nan 0.000 0.540 242 W N 0.580 121.910 121.300 0.051 0.000 2.342 242 W HA -0.268 4.394 4.660 0.003 0.000 0.297 242 W C 1.599 178.128 176.519 0.017 0.000 1.213 242 W CA 0.575 57.935 57.345 0.025 0.000 1.251 242 W CB -1.268 28.207 29.460 0.026 0.000 1.136 242 W HN 0.033 nan 8.180 nan 0.000 0.526 243 Y N 2.970 122.830 120.300 -0.734 0.000 2.128 243 Y HA -0.266 4.286 4.550 0.003 0.000 0.284 243 Y C 2.175 177.929 175.900 -0.242 0.000 1.154 243 Y CA 2.620 60.324 58.100 -0.659 0.000 1.149 243 Y CB -0.835 37.128 38.460 -0.828 0.000 0.976 243 Y HN -0.178 nan 8.280 nan 0.000 0.505 244 D N 0.020 120.273 120.400 -0.246 0.000 2.224 244 D HA -0.102 4.540 4.640 0.003 0.000 0.205 244 D C 2.012 178.199 176.300 -0.188 0.000 0.965 244 D CA 1.318 55.188 54.000 -0.217 0.000 0.852 244 D CB -0.129 40.646 40.800 -0.041 0.000 0.947 244 D HN 0.443 nan 8.370 nan 0.000 0.494 245 L N 0.177 121.335 121.223 -0.108 0.000 2.446 245 L HA 0.077 4.419 4.340 0.003 0.000 0.219 245 L C 2.403 179.233 176.870 -0.065 0.000 1.116 245 L CA -0.061 54.745 54.840 -0.056 0.000 0.844 245 L CB 0.042 42.106 42.059 0.007 0.000 0.970 245 L HN 0.015 nan 8.230 nan 0.000 0.457 246 L N 1.014 122.189 121.223 -0.080 0.000 2.034 246 L HA -0.229 4.113 4.340 0.003 0.000 0.217 246 L C -0.175 176.630 176.870 -0.108 0.000 1.077 246 L CA 2.257 57.062 54.840 -0.059 0.000 0.769 246 L CB -1.294 40.721 42.059 -0.073 0.000 0.890 246 L HN 0.248 nan 8.230 nan 0.000 0.435 247 P HA -0.122 nan 4.420 nan 0.000 0.219 247 P C 1.815 179.065 177.300 -0.083 0.000 1.146 247 P CA 0.993 64.027 63.100 -0.110 0.000 0.808 247 P CB 0.104 31.741 31.700 -0.106 0.000 0.779 248 V N -0.937 118.928 119.914 -0.081 0.000 2.591 248 V HA -0.143 3.978 4.120 0.003 0.000 0.249 248 V C 2.407 178.447 176.094 -0.090 0.000 1.053 248 V CA 1.345 63.600 62.300 -0.075 0.000 1.068 248 V CB -1.010 30.776 31.823 -0.062 0.000 0.689 248 V HN -0.032 nan 8.190 nan 0.000 0.462 249 V N 0.043 119.907 119.914 -0.084 0.000 2.295 249 V HA -0.358 3.763 4.120 0.003 0.000 0.246 249 V C 2.427 178.441 176.094 -0.134 0.000 1.049 249 V CA 2.519 64.761 62.300 -0.095 0.000 1.024 249 V CB -0.686 31.095 31.823 -0.071 0.000 0.648 249 V HN 0.618 nan 8.190 nan 0.000 0.447 250 Q N -0.622 119.092 119.800 -0.142 0.000 2.020 250 Q HA -0.217 4.125 4.340 0.003 0.000 0.202 250 Q C 2.389 178.254 176.000 -0.225 0.000 0.982 250 Q CA 1.845 57.526 55.803 -0.202 0.000 0.838 250 Q CB -0.239 28.384 28.738 -0.192 0.000 0.899 250 Q HN 0.520 nan 8.270 nan 0.000 0.423 251 L N 0.499 121.630 121.223 -0.153 0.000 2.012 251 L HA -0.177 4.165 4.340 0.003 0.000 0.210 251 L C 2.284 179.039 176.870 -0.191 0.000 1.073 251 L CA 2.248 57.009 54.840 -0.132 0.000 0.748 251 L CB -1.411 40.600 42.059 -0.079 0.000 0.891 251 L HN 0.416 nan 8.230 nan 0.000 0.431 252 A N -0.273 122.440 122.820 -0.177 0.000 1.877 252 A HA -0.259 4.063 4.320 0.003 0.000 0.216 252 A C 2.244 179.730 177.584 -0.163 0.000 1.186 252 A CA 2.003 53.937 52.037 -0.172 0.000 0.620 252 A CB -0.439 18.479 19.000 -0.137 0.000 0.822 252 A HN 0.510 nan 8.150 nan 0.000 0.443 253 M N -0.290 119.200 119.600 -0.182 0.000 2.086 253 M HA -0.150 4.332 4.480 0.003 0.000 0.261 253 M C 1.516 177.709 176.300 -0.178 0.000 1.067 253 M CA 1.424 56.609 55.300 -0.191 0.000 1.116 253 M CB -0.535 31.927 32.600 -0.229 0.000 1.348 253 M HN 0.369 nan 8.290 nan 0.000 0.407 254 N N 0.382 118.925 118.700 -0.261 0.000 2.459 254 N HA -0.042 4.700 4.740 0.003 0.000 0.181 254 N C 0.403 175.898 175.510 -0.024 0.000 1.046 254 N CA 0.794 53.691 53.050 -0.253 0.000 0.904 254 N CB -0.260 37.850 38.487 -0.628 0.000 0.964 254 N HN 0.438 nan 8.380 nan 0.000 0.444 255 N N 0.146 118.800 118.700 -0.076 0.000 2.328 255 N HA 0.072 4.813 4.740 0.003 0.000 0.247 255 N C -0.590 174.900 175.510 -0.033 0.000 1.165 255 N CA 0.122 53.132 53.050 -0.067 0.000 0.873 255 N CB 0.949 39.264 38.487 -0.288 0.000 1.125 255 N HN -0.063 nan 8.380 nan 0.000 0.513 256 T N 0.734 115.300 114.554 0.020 0.000 2.795 256 T HA 0.136 4.488 4.350 0.003 0.000 0.282 256 T C -0.345 174.468 174.700 0.189 0.000 0.980 256 T CA -0.363 61.794 62.100 0.094 0.000 1.012 256 T CB 1.147 70.054 68.868 0.065 0.000 0.936 256 T HN 0.117 nan 8.240 nan 0.000 0.457 257 Y N 3.438 123.788 120.300 0.082 0.000 2.721 257 Y HA 0.220 4.771 4.550 0.003 0.000 0.329 257 Y C 0.672 176.581 175.900 0.014 0.000 1.211 257 Y CA 0.263 58.391 58.100 0.047 0.000 1.512 257 Y CB 0.395 38.864 38.460 0.015 0.000 1.249 257 Y HN 0.539 nan 8.280 nan 0.000 0.549 258 S N 7.632 122.862 115.700 -0.783 0.000 2.442 258 S HA 0.379 4.850 4.470 0.003 0.000 0.297 258 S C -1.852 172.042 174.600 -1.177 0.000 1.131 258 S CA -1.722 55.819 58.200 -1.100 0.000 1.092 258 S CB 1.318 63.952 63.200 -0.944 0.000 0.998 258 S HN 0.642 nan 8.310 nan 0.000 0.478 259 P HA -0.048 nan 4.420 nan 0.000 0.220 259 P C 1.364 178.463 177.300 -0.335 0.000 1.148 259 P CA 0.549 63.438 63.100 -0.352 0.000 0.803 259 P CB 0.093 31.723 31.700 -0.117 0.000 0.782 260 V N -0.857 118.812 119.914 -0.409 0.000 2.379 260 V HA -0.160 3.962 4.120 0.003 0.000 0.245 260 V C 2.203 178.156 176.094 -0.236 0.000 1.044 260 V CA 1.493 63.630 62.300 -0.272 0.000 1.036 260 V CB -0.936 30.732 31.823 -0.258 0.000 0.664 260 V HN 0.041 nan 8.190 nan 0.000 0.453 261 L N -0.771 120.260 121.223 -0.320 0.000 2.209 261 L HA 0.149 4.491 4.340 0.003 0.000 0.207 261 L C 1.530 178.310 176.870 -0.151 0.000 1.094 261 L CA 1.187 55.917 54.840 -0.183 0.000 0.790 261 L CB -0.594 41.366 42.059 -0.166 0.000 0.932 261 L HN 0.300 nan 8.230 nan 0.000 0.447 262 K N -2.274 117.881 120.400 -0.407 0.000 3.512 262 K HA -0.222 4.100 4.320 0.003 0.000 0.309 262 K C -0.676 175.494 176.600 -0.717 0.000 1.350 262 K CA 0.943 56.953 56.287 -0.461 0.000 0.960 262 K CB -2.125 30.172 32.500 -0.337 0.000 1.290 262 K HN 0.309 nan 8.250 nan 0.000 0.454 263 Y N -0.768 119.422 120.300 -0.183 0.000 2.728 263 Y HA 0.380 4.932 4.550 0.003 0.000 0.330 263 Y C 0.840 176.695 175.900 -0.074 0.000 1.234 263 Y CA -0.503 57.596 58.100 -0.002 0.000 1.070 263 Y CB 0.887 39.370 38.460 0.037 0.000 1.300 263 Y HN 0.008 nan 8.280 nan 0.000 0.467 264 T N -2.039 112.666 114.554 0.251 0.000 2.899 264 T HA 0.304 4.656 4.350 0.003 0.000 0.284 264 T C -2.363 172.453 174.700 0.193 0.000 1.004 264 T CA -1.938 60.266 62.100 0.174 0.000 1.043 264 T CB 1.611 70.603 68.868 0.208 0.000 1.013 264 T HN 0.257 nan 8.240 nan 0.000 0.518 265 P HA -0.115 nan 4.420 nan 0.000 0.216 265 P C 1.252 178.790 177.300 0.398 0.000 1.150 265 P CA 1.279 64.505 63.100 0.210 0.000 0.837 265 P CB -0.116 31.652 31.700 0.113 0.000 0.786 266 H N -0.317 118.986 119.070 0.388 0.000 2.321 266 H HA -0.125 4.432 4.556 0.003 0.000 0.300 266 H C 2.071 177.636 175.328 0.396 0.000 1.087 266 H CA 1.760 58.143 56.048 0.558 0.000 1.319 266 H CB -0.263 29.778 29.762 0.466 0.000 1.379 266 H HN 0.088 nan 8.280 nan 0.000 0.501 267 Q N -0.139 119.915 119.800 0.422 0.000 2.135 267 Q HA -0.157 4.185 4.340 0.003 0.000 0.204 267 Q C 2.398 178.457 176.000 0.099 0.000 0.981 267 Q CA 1.682 57.644 55.803 0.265 0.000 0.856 267 Q CB 0.005 28.887 28.738 0.240 0.000 0.902 267 Q HN 0.542 nan 8.270 nan 0.000 0.425 268 L N -0.325 120.940 121.223 0.070 0.000 2.156 268 L HA -0.143 4.199 4.340 0.003 0.000 0.208 268 L C 2.197 179.007 176.870 -0.101 0.000 1.095 268 L CA 0.301 55.118 54.840 -0.037 0.000 0.770 268 L CB -0.232 41.820 42.059 -0.012 0.000 0.914 268 L HN 0.241 nan 8.230 nan 0.000 0.439 269 L N -0.955 120.182 121.223 -0.143 0.000 2.127 269 L HA -0.014 4.327 4.340 0.003 0.000 0.203 269 L C 1.746 178.314 176.870 -0.503 0.000 1.080 269 L CA 1.767 56.347 54.840 -0.435 0.000 0.768 269 L CB -0.232 41.353 42.059 -0.789 0.000 0.924 269 L HN 0.014 nan 8.230 nan 0.000 0.444 270 F N 0.110 119.910 119.950 -0.250 0.000 2.727 270 F HA 0.520 5.049 4.527 0.003 0.000 0.302 270 F C 1.017 176.772 175.800 -0.075 0.000 1.097 270 F CA 0.306 58.191 58.000 -0.191 0.000 1.330 270 F CB -0.035 38.770 39.000 -0.325 0.000 1.084 270 F HN 0.111 nan 8.300 nan 0.000 0.578 271 G N 0.645 109.482 108.800 0.061 0.000 3.225 271 G HA2 -0.169 3.792 3.960 0.003 0.000 0.686 271 G HA3 -0.169 3.792 3.960 0.003 0.000 0.686 271 G C 0.457 175.391 174.900 0.058 0.000 1.105 271 G CA -0.666 44.456 45.100 0.036 0.000 0.831 271 G HN 0.176 nan 8.290 nan 0.000 0.578 272 I N 0.673 121.234 120.570 -0.016 0.000 2.208 272 I HA -0.117 4.055 4.170 0.003 0.000 0.245 272 I C 1.810 177.968 176.117 0.069 0.000 1.097 272 I CA 1.827 63.123 61.300 -0.007 0.000 1.363 272 I CB 0.002 37.903 38.000 -0.166 0.000 1.051 272 I HN 0.565 nan 8.210 nan 0.000 0.413 273 D N 0.073 120.503 120.400 0.051 0.000 2.368 273 D HA 0.109 4.751 4.640 0.003 0.000 0.218 273 D C 0.407 176.747 176.300 0.068 0.000 1.112 273 D CA 0.159 54.198 54.000 0.064 0.000 0.834 273 D CB 0.201 41.030 40.800 0.047 0.000 0.953 273 D HN 0.120 nan 8.370 nan 0.000 0.505 274 S N 1.001 116.752 115.700 0.084 0.000 2.562 274 S HA 0.006 4.478 4.470 0.003 0.000 0.281 274 S C 0.478 175.125 174.600 0.078 0.000 1.333 274 S CA -0.455 57.796 58.200 0.085 0.000 1.052 274 S CB 0.949 64.220 63.200 0.118 0.000 0.884 274 S HN 0.234 nan 8.310 nan 0.000 0.506 275 N N 2.339 121.068 118.700 0.049 0.000 2.416 275 N HA 0.032 4.774 4.740 0.003 0.000 0.265 275 N C 0.397 175.902 175.510 -0.008 0.000 1.195 275 N CA -0.244 52.821 53.050 0.025 0.000 0.943 275 N CB 0.412 38.905 38.487 0.011 0.000 1.115 275 N HN 0.667 nan 8.380 nan 0.000 0.481 276 T N 1.176 115.719 114.554 -0.019 0.000 2.788 276 T HA 0.263 4.615 4.350 0.003 0.000 0.287 276 T C -1.308 173.199 174.700 -0.322 0.000 1.007 276 T CA -1.291 60.725 62.100 -0.140 0.000 1.005 276 T CB 1.293 70.134 68.868 -0.046 0.000 1.012 276 T HN 0.383 nan 8.240 nan 0.000 0.530 277 P HA 0.116 nan 4.420 nan 0.000 0.237 277 P C -0.299 176.651 177.300 -0.584 0.000 1.178 277 P CA 0.342 63.051 63.100 -0.652 0.000 0.766 277 P CB -0.190 31.036 31.700 -0.790 0.000 0.876 278 F N -0.268 119.635 119.950 -0.078 0.000 2.410 278 F HA 0.527 5.056 4.527 0.003 0.000 0.349 278 F C 1.748 177.524 175.800 -0.040 0.000 1.117 278 F CA -1.052 56.908 58.000 -0.066 0.000 1.104 278 F CB 0.707 39.654 39.000 -0.089 0.000 1.122 278 F HN -0.195 nan 8.300 nan 0.000 0.483 279 A N 2.982 125.876 122.820 0.124 0.000 1.930 279 A HA -0.140 4.181 4.320 0.003 0.000 0.217 279 A C 0.711 178.340 177.584 0.075 0.000 1.175 279 A CA 1.007 53.086 52.037 0.070 0.000 0.627 279 A CB -0.458 18.569 19.000 0.044 0.000 0.815 279 A HN 0.824 nan 8.150 nan 0.000 0.443 280 N N -0.453 118.299 118.700 0.087 0.000 2.524 280 N HA 0.212 4.953 4.740 0.003 0.000 0.261 280 N C 0.371 175.895 175.510 0.024 0.000 0.998 280 N CA -0.451 52.625 53.050 0.044 0.000 0.915 280 N CB 0.644 39.142 38.487 0.018 0.000 1.187 280 N HN 0.062 nan 8.380 nan 0.000 0.507 281 Q N 1.125 120.936 119.800 0.019 0.000 2.369 281 Q HA -0.080 4.262 4.340 0.003 0.000 0.206 281 Q C 0.273 176.226 176.000 -0.078 0.000 0.963 281 Q CA 1.036 56.822 55.803 -0.028 0.000 0.894 281 Q CB 0.300 29.050 28.738 0.019 0.000 0.965 281 Q HN 0.737 nan 8.270 nan 0.000 0.475 282 D N -0.418 119.950 120.400 -0.054 0.000 2.240 282 D HA -0.052 4.590 4.640 0.003 0.000 0.206 282 D C 1.639 177.894 176.300 -0.076 0.000 0.963 282 D CA 1.544 55.509 54.000 -0.058 0.000 0.863 282 D CB 0.556 41.333 40.800 -0.037 0.000 0.973 282 D HN 0.357 nan 8.370 nan 0.000 0.501 283 T N -1.752 112.759 114.554 -0.072 0.000 3.037 283 T HA 0.120 4.472 4.350 0.003 0.000 0.252 283 T C 1.469 176.099 174.700 -0.117 0.000 1.073 283 T CA -0.099 61.956 62.100 -0.075 0.000 1.091 283 T CB 0.285 69.128 68.868 -0.042 0.000 0.935 283 T HN 0.155 nan 8.240 nan 0.000 0.488 284 L N 1.444 122.566 121.223 -0.167 0.000 3.865 284 L HA -0.209 4.133 4.340 0.003 0.000 0.408 284 L C -0.398 176.431 176.870 -0.068 0.000 1.209 284 L CA 0.627 55.290 54.840 -0.295 0.000 0.940 284 L CB -2.310 39.437 42.059 -0.521 0.000 1.971 284 L HN 0.341 nan 8.230 nan 0.000 0.899 285 D N -1.722 118.681 120.400 0.004 0.000 2.945 285 D HA -0.166 4.475 4.640 0.003 0.000 0.225 285 D C 0.076 176.384 176.300 0.014 0.000 1.158 285 D CA 0.909 54.932 54.000 0.039 0.000 0.805 285 D CB -0.529 40.331 40.800 0.100 0.000 1.098 285 D HN 0.155 nan 8.370 nan 0.000 0.426 286 L N 0.340 121.552 121.223 -0.019 0.000 2.395 286 L HA 0.429 4.771 4.340 0.003 0.000 0.269 286 L C 2.096 178.956 176.870 -0.016 0.000 1.133 286 L CA 0.794 55.621 54.840 -0.022 0.000 0.812 286 L CB 1.152 43.185 42.059 -0.044 0.000 1.125 286 L HN 0.185 nan 8.230 nan 0.000 0.452 287 T N -1.678 112.869 114.554 -0.011 0.000 3.048 287 T HA 0.246 4.598 4.350 0.003 0.000 0.254 287 T C 0.787 175.481 174.700 -0.009 0.000 0.942 287 T CA -0.419 61.676 62.100 -0.008 0.000 0.931 287 T CB 0.153 69.019 68.868 -0.003 0.000 1.220 287 T HN 0.350 nan 8.240 nan 0.000 0.503 288 R N 1.986 122.480 120.500 -0.010 0.000 2.491 288 R HA 0.315 4.657 4.340 0.003 0.000 0.283 288 R C 0.896 177.188 176.300 -0.012 0.000 1.072 288 R CA -0.439 55.656 56.100 -0.009 0.000 1.048 288 R CB 0.705 31.000 30.300 -0.008 0.000 0.983 288 R HN 0.168 nan 8.270 nan 0.000 0.450 289 E N 2.039 122.233 120.200 -0.010 0.000 2.150 289 E HA -0.205 4.147 4.350 0.003 0.000 0.193 289 E C 1.556 178.149 176.600 -0.012 0.000 0.985 289 E CA 1.296 57.690 56.400 -0.011 0.000 0.814 289 E CB 0.152 29.847 29.700 -0.008 0.000 0.752 289 E HN 0.570 nan 8.360 nan 0.000 0.466 290 E N 1.371 121.566 120.200 -0.009 0.000 2.204 290 E HA -0.146 4.206 4.350 0.003 0.000 0.194 290 E C 1.631 178.223 176.600 -0.013 0.000 0.989 290 E CA 1.129 57.524 56.400 -0.007 0.000 0.824 290 E CB 0.079 29.779 29.700 -0.001 0.000 0.756 290 E HN 0.282 nan 8.360 nan 0.000 0.477 291 E N -0.178 120.011 120.200 -0.018 0.000 2.076 291 E HA -0.057 4.294 4.350 0.003 0.000 0.190 291 E C 2.155 178.734 176.600 -0.035 0.000 0.979 291 E CA 0.811 57.195 56.400 -0.028 0.000 0.807 291 E CB -0.067 29.616 29.700 -0.028 0.000 0.761 291 E HN 0.289 nan 8.360 nan 0.000 0.454 292 L N 1.270 122.475 121.223 -0.031 0.000 2.093 292 L HA -0.161 4.181 4.340 0.003 0.000 0.208 292 L C 2.679 179.528 176.870 -0.034 0.000 1.085 292 L CA 1.312 56.131 54.840 -0.036 0.000 0.755 292 L CB -0.368 41.674 42.059 -0.029 0.000 0.904 292 L HN 0.179 nan 8.230 nan 0.000 0.435 293 S N -0.549 115.135 115.700 -0.027 0.000 2.428 293 S HA -0.144 4.327 4.470 0.003 0.000 0.230 293 S C 1.957 176.540 174.600 -0.029 0.000 1.014 293 S CA 0.576 58.761 58.200 -0.024 0.000 0.957 293 S CB -0.500 62.690 63.200 -0.017 0.000 0.784 293 S HN 0.370 nan 8.310 nan 0.000 0.499 294 L N 0.208 121.412 121.223 -0.031 0.000 2.056 294 L HA 0.013 4.355 4.340 0.003 0.000 0.207 294 L C 2.529 179.369 176.870 -0.051 0.000 1.078 294 L CA 1.263 56.081 54.840 -0.037 0.000 0.749 294 L CB -0.350 41.688 42.059 -0.035 0.000 0.901 294 L HN 0.381 nan 8.230 nan 0.000 0.433 295 L N -0.032 121.156 121.223 -0.058 0.000 2.056 295 L HA -0.241 4.101 4.340 0.003 0.000 0.207 295 L C 2.449 179.285 176.870 -0.058 0.000 1.078 295 L CA 1.991 56.788 54.840 -0.071 0.000 0.749 295 L CB -0.646 41.364 42.059 -0.083 0.000 0.901 295 L HN 0.325 nan 8.230 nan 0.000 0.433 296 Q N 0.143 119.916 119.800 -0.046 0.000 2.050 296 Q HA -0.279 4.063 4.340 0.003 0.000 0.202 296 Q C 2.211 178.192 176.000 -0.032 0.000 0.980 296 Q CA 2.403 58.185 55.803 -0.035 0.000 0.840 296 Q CB -0.544 28.176 28.738 -0.030 0.000 0.898 296 Q HN 0.678 nan 8.270 nan 0.000 0.424 297 E N -0.526 119.653 120.200 -0.035 0.000 2.110 297 E HA -0.153 4.199 4.350 0.003 0.000 0.193 297 E C 1.934 178.506 176.600 -0.046 0.000 0.988 297 E CA 1.328 57.707 56.400 -0.035 0.000 0.804 297 E CB -0.138 29.541 29.700 -0.035 0.000 0.745 297 E HN 0.552 nan 8.360 nan 0.000 0.458 298 I N 0.287 120.821 120.570 -0.060 0.000 2.233 298 I HA -0.231 3.941 4.170 0.003 0.000 0.243 298 I C 2.625 178.700 176.117 -0.070 0.000 1.093 298 I CA 0.783 62.032 61.300 -0.085 0.000 1.380 298 I CB -0.214 37.724 38.000 -0.102 0.000 1.067 298 I HN 0.030 nan 8.210 nan 0.000 0.413 299 R N 0.306 120.782 120.500 -0.040 0.000 2.117 299 R HA -0.182 4.159 4.340 0.003 0.000 0.243 299 R C 2.286 178.614 176.300 0.047 0.000 1.143 299 R CA 2.134 58.236 56.100 0.003 0.000 0.968 299 R CB -0.594 29.704 30.300 -0.002 0.000 0.863 299 R HN 0.520 nan 8.270 nan 0.000 0.444 300 T N -3.568 111.001 114.554 0.025 0.000 3.057 300 T HA 0.127 4.479 4.350 0.003 0.000 0.254 300 T C 1.686 176.428 174.700 0.070 0.000 1.094 300 T CA 0.591 62.722 62.100 0.051 0.000 1.088 300 T CB 0.420 69.295 68.868 0.011 0.000 0.934 300 T HN -0.021 nan 8.240 nan 0.000 0.497 301 S N 0.351 116.058 115.700 0.012 0.000 2.497 301 S HA 0.391 4.863 4.470 0.003 0.000 0.221 301 S C 1.708 176.254 174.600 -0.090 0.000 1.037 301 S CA -0.349 57.841 58.200 -0.015 0.000 0.920 301 S CB -0.213 62.959 63.200 -0.046 0.000 0.800 301 S HN 0.303 nan 8.310 nan 0.000 0.505 302 L N 0.295 121.409 121.223 -0.181 0.000 1.990 302 L HA -0.171 4.171 4.340 0.003 0.000 0.213 302 L C 0.949 177.426 176.870 -0.656 0.000 1.072 302 L CA 1.794 56.350 54.840 -0.474 0.000 0.755 302 L CB -0.158 41.521 42.059 -0.634 0.000 0.889 302 L HN 0.420 nan 8.230 nan 0.000 0.432 303 Y N -2.514 117.674 120.300 -0.186 0.000 2.660 303 Y HA 0.298 4.849 4.550 0.003 0.000 0.254 303 Y C 0.407 175.935 175.900 -0.619 0.000 1.176 303 Y CA -0.694 57.182 58.100 -0.373 0.000 1.195 303 Y CB 0.133 38.344 38.460 -0.415 0.000 1.190 303 Y HN 0.164 nan 8.280 nan 0.000 0.535 304 H N 0.000 119.105 119.070 0.058 0.000 2.539 304 H HA 0.000 4.558 4.556 0.003 0.000 0.296 304 H CA 0.000 56.071 56.048 0.038 0.000 1.023 304 H CB 0.000 29.787 29.762 0.041 0.000 1.292 304 H HN 0.000 nan 8.280 nan 0.000 0.496