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 2x6s_1_F DATA FIRST_RESID 119 DATA SEQUENCE QKPFDKFFMD YIGPLPPSQG YLYVLVVVDG MTGFTWLYPT KAPSTSATVK DATA SEQUENCE SLNVLTSIAI PRVIHSDQGA AFTSSTFAEW AKERGIHLEF STPYHPXXXX DATA SEQUENCE KVERKNSDMK RLLTKLLVGR PTKWYDLLPV VQLAMNNTYS PVLKYTPHQL DATA SEQUENCE LFGIDSNTPF ANQDTLDLTR EEELSLLQEI RTSLY 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 0.000 176.010 176.000 0.017 0.000 1.003 119 Q CA 0.000 55.813 55.803 0.016 0.000 1.022 119 Q CB 0.000 28.754 28.738 0.026 0.000 1.108 120 K N 2.804 123.213 120.400 0.014 0.000 2.090 120 K HA 0.540 4.860 4.320 -0.000 0.000 0.250 120 K C -2.461 174.160 176.600 0.035 0.000 1.004 120 K CA -1.601 54.701 56.287 0.025 0.000 0.919 120 K CB 0.586 33.101 32.500 0.026 0.000 1.045 120 K HN 0.284 nan 8.250 nan 0.000 0.471 121 P HA 0.172 nan 4.420 nan 0.000 0.278 121 P C -0.776 176.626 177.300 0.170 0.000 1.238 121 P CA -0.230 62.886 63.100 0.027 0.000 0.794 121 P CB 0.220 31.913 31.700 -0.012 0.000 0.955 122 F N -1.181 118.821 119.950 0.087 0.000 2.953 122 F HA -0.254 4.273 4.527 -0.000 0.000 0.292 122 F C 1.295 176.932 175.800 -0.272 0.000 0.747 122 F CA 0.775 58.741 58.000 -0.058 0.000 1.222 122 F CB -2.031 36.944 39.000 -0.041 0.000 1.457 122 F HN 0.284 nan 8.300 nan 0.000 0.383 123 D N 0.719 121.086 120.400 -0.055 0.000 2.110 123 D HA -0.018 4.622 4.640 -0.000 0.000 0.202 123 D C 0.936 177.108 176.300 -0.215 0.000 0.975 123 D CA 1.566 55.503 54.000 -0.104 0.000 0.839 123 D CB 0.221 40.996 40.800 -0.042 0.000 0.996 123 D HN 0.348 nan 8.370 nan 0.000 0.464 124 K N -0.369 119.912 120.400 -0.199 0.000 2.541 124 K HA 0.211 4.531 4.320 -0.000 0.000 0.250 124 K C -1.514 175.021 176.600 -0.109 0.000 0.950 124 K CA -0.599 55.543 56.287 -0.243 0.000 0.805 124 K CB 0.814 33.181 32.500 -0.223 0.000 1.166 124 K HN -0.208 nan 8.250 nan 0.000 0.430 125 F N 3.566 123.413 119.950 -0.173 0.000 2.421 125 F HA 0.451 4.978 4.527 -0.000 0.000 0.337 125 F C -0.115 175.518 175.800 -0.278 0.000 1.105 125 F CA -0.966 56.975 58.000 -0.097 0.000 1.049 125 F CB 0.701 39.702 39.000 0.001 0.000 1.139 125 F HN 0.334 nan 8.300 nan 0.000 0.479 126 F N 3.857 123.964 119.950 0.261 0.000 2.415 126 F HA 0.517 5.044 4.527 -0.000 0.000 0.348 126 F C 0.220 176.065 175.800 0.074 0.000 1.119 126 F CA -0.471 57.617 58.000 0.146 0.000 1.069 126 F CB 1.495 40.556 39.000 0.102 0.000 1.124 126 F HN 0.310 nan 8.300 nan 0.000 0.472 127 M N 3.925 123.610 119.600 0.143 0.000 2.395 127 M HA 0.514 4.994 4.480 -0.000 0.000 0.307 127 M C -2.058 174.186 176.300 -0.094 0.000 1.091 127 M CA -0.296 54.969 55.300 -0.058 0.000 0.919 127 M CB 1.822 34.266 32.600 -0.260 0.000 1.662 127 M HN 0.651 nan 8.290 nan 0.000 0.440 128 D N 1.855 122.237 120.400 -0.030 0.000 2.683 128 D HA 0.311 4.951 4.640 -0.000 0.000 0.246 128 D C -2.171 174.172 176.300 0.071 0.000 1.238 128 D CA -0.150 53.920 54.000 0.118 0.000 0.759 128 D CB 1.440 42.325 40.800 0.141 0.000 1.349 128 D HN 0.501 nan 8.370 nan 0.000 0.426 129 Y N 0.810 121.269 120.300 0.266 0.000 2.323 129 Y HA 0.495 5.045 4.550 -0.000 0.000 0.331 129 Y C 0.512 176.511 175.900 0.166 0.000 1.092 129 Y CA -0.563 57.662 58.100 0.208 0.000 1.150 129 Y CB 1.167 39.722 38.460 0.159 0.000 1.200 129 Y HN 0.258 nan 8.280 nan 0.000 0.472 130 I N 0.284 121.037 120.570 0.306 0.000 2.707 130 I HA 1.054 5.224 4.170 -0.000 0.000 0.309 130 I C 0.289 176.517 176.117 0.185 0.000 1.001 130 I CA -0.687 60.716 61.300 0.172 0.000 1.129 130 I CB 1.951 39.964 38.000 0.022 0.000 1.308 130 I HN 0.685 nan 8.210 nan 0.000 0.466 131 G N 3.184 111.986 108.800 0.002 0.000 2.355 131 G HA2 0.147 4.107 3.960 -0.000 0.000 0.619 131 G HA3 0.147 4.107 3.960 -0.000 0.000 0.619 131 G C -3.314 171.478 174.900 -0.181 0.000 1.337 131 G CA -0.967 43.961 45.100 -0.287 0.000 0.993 131 G HN 0.685 nan 8.290 nan 0.000 0.599 132 P HA 0.645 nan 4.420 nan 0.000 0.279 132 P C -0.127 176.939 177.300 -0.390 0.000 1.239 132 P CA -0.410 62.255 63.100 -0.725 0.000 0.789 132 P CB 0.861 32.319 31.700 -0.402 0.000 0.933 133 L N 3.150 124.148 121.223 -0.375 0.000 2.304 133 L HA 0.561 4.901 4.340 -0.000 0.000 0.268 133 L C -2.213 174.645 176.870 -0.021 0.000 1.010 133 L CA -2.790 51.895 54.840 -0.257 0.000 0.813 133 L CB 0.866 42.587 42.059 -0.563 0.000 1.315 133 L HN 0.170 nan 8.230 nan 0.000 0.445 134 P HA 0.040 nan 4.420 nan 0.000 0.265 134 P C -2.530 174.999 177.300 0.381 0.000 1.187 134 P CA -0.654 62.563 63.100 0.195 0.000 0.766 134 P CB -0.289 31.534 31.700 0.205 0.000 0.820 135 P HA 0.080 nan 4.420 nan 0.000 0.277 135 P C -0.416 176.944 177.300 0.099 0.000 1.354 135 P CA 0.159 63.372 63.100 0.189 0.000 0.891 135 P CB 0.161 31.913 31.700 0.087 0.000 1.058 136 S N 3.839 119.540 115.700 0.001 0.000 2.404 136 S HA 0.124 4.594 4.470 -0.000 0.000 0.309 136 S C 0.404 174.852 174.600 -0.253 0.000 1.076 136 S CA -0.201 57.809 58.200 -0.315 0.000 1.095 136 S CB -0.571 61.995 63.200 -1.057 0.000 0.972 136 S HN 0.412 nan 8.310 nan 0.000 0.484 137 Q N 2.871 122.578 119.800 -0.155 0.000 2.487 137 Q HA -0.206 4.134 4.340 -0.000 0.000 0.279 137 Q C 0.817 176.716 176.000 -0.168 0.000 1.228 137 Q CA 0.672 56.381 55.803 -0.157 0.000 0.873 137 Q CB -2.023 26.564 28.738 -0.252 0.000 1.260 137 Q HN 1.459 nan 8.270 nan 0.000 0.471 138 G N -1.474 107.242 108.800 -0.139 0.000 2.143 138 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.248 138 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.248 138 G C -0.378 174.338 174.900 -0.307 0.000 0.991 138 G CA 0.545 45.520 45.100 -0.209 0.000 0.689 138 G HN 0.399 nan 8.290 nan 0.000 0.522 139 Y N -1.409 118.855 120.300 -0.060 0.000 2.446 139 Y HA 0.715 5.265 4.550 -0.000 0.000 0.338 139 Y C 1.256 177.350 175.900 0.324 0.000 1.055 139 Y CA -0.878 57.291 58.100 0.115 0.000 1.101 139 Y CB 1.701 40.198 38.460 0.061 0.000 1.221 139 Y HN -0.044 nan 8.280 nan 0.000 0.460 140 L N 1.134 122.679 121.223 0.537 0.000 3.076 140 L HA 0.280 4.620 4.340 -0.000 0.000 0.271 140 L C -1.114 175.721 176.870 -0.058 0.000 1.152 140 L CA 0.039 55.038 54.840 0.266 0.000 0.996 140 L CB 0.723 42.852 42.059 0.116 0.000 1.453 140 L HN 0.564 nan 8.230 nan 0.000 0.571 141 Y N -1.084 119.424 120.300 0.347 0.000 2.634 141 Y HA 0.622 5.172 4.550 -0.000 0.000 0.340 141 Y C -0.351 175.755 175.900 0.342 0.000 1.058 141 Y CA -1.078 57.174 58.100 0.254 0.000 1.081 141 Y CB 2.046 40.636 38.460 0.217 0.000 1.295 141 Y HN -0.481 nan 8.280 nan 0.000 0.487 142 V N 2.554 122.731 119.914 0.437 0.000 2.577 142 V HA 0.312 4.432 4.120 -0.000 0.000 0.303 142 V C -1.161 175.087 176.094 0.257 0.000 1.042 142 V CA -0.763 61.730 62.300 0.322 0.000 0.872 142 V CB 1.928 33.815 31.823 0.106 0.000 0.998 142 V HN 0.539 nan 8.190 nan 0.000 0.423 143 L N 6.756 128.070 121.223 0.151 0.000 2.281 143 L HA 0.539 4.879 4.340 -0.000 0.000 0.285 143 L C -0.323 176.565 176.870 0.031 0.000 1.074 143 L CA 0.436 55.167 54.840 -0.182 0.000 0.817 143 L CB 1.222 43.143 42.059 -0.230 0.000 1.168 143 L HN 0.474 nan 8.230 nan 0.000 0.434 144 V N 6.483 126.384 119.914 -0.021 0.000 2.328 144 V HA 0.410 4.530 4.120 -0.000 0.000 0.278 144 V C -0.205 175.927 176.094 0.063 0.000 1.021 144 V CA -0.616 61.705 62.300 0.035 0.000 0.838 144 V CB 1.336 33.169 31.823 0.016 0.000 0.999 144 V HN 0.517 nan 8.190 nan 0.000 0.447 145 V N 5.793 125.789 119.914 0.137 0.000 2.417 145 V HA 0.534 4.654 4.120 -0.000 0.000 0.291 145 V C -0.204 176.025 176.094 0.227 0.000 1.024 145 V CA -0.592 61.788 62.300 0.134 0.000 0.861 145 V CB 1.968 33.810 31.823 0.032 0.000 0.985 145 V HN 0.577 nan 8.190 nan 0.000 0.436 146 V N 3.362 123.409 119.914 0.222 0.000 2.444 146 V HA 0.311 4.431 4.120 -0.000 0.000 0.294 146 V C -0.300 176.035 176.094 0.402 0.000 1.022 146 V CA -0.673 61.784 62.300 0.263 0.000 0.850 146 V CB 1.851 33.803 31.823 0.216 0.000 0.992 146 V HN 0.988 nan 8.190 nan 0.000 0.426 147 D N 3.823 124.476 120.400 0.422 0.000 2.401 147 D HA 0.292 4.932 4.640 -0.000 0.000 0.254 147 D C 1.408 177.920 176.300 0.354 0.000 1.192 147 D CA 0.853 55.140 54.000 0.477 0.000 0.885 147 D CB 1.739 42.744 40.800 0.341 0.000 1.147 147 D HN 0.595 nan 8.370 nan 0.000 0.478 148 G N 3.845 112.865 108.800 0.366 0.000 2.440 148 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.218 148 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.218 148 G C 1.328 176.354 174.900 0.210 0.000 1.154 148 G CA 0.394 45.712 45.100 0.363 0.000 0.767 148 G HN 0.504 nan 8.290 nan 0.000 0.552 149 M N 1.217 120.900 119.600 0.138 0.000 2.081 149 M HA -0.061 4.419 4.480 -0.000 0.000 0.261 149 M C 2.866 179.212 176.300 0.077 0.000 1.075 149 M CA 2.227 57.578 55.300 0.085 0.000 1.133 149 M CB -0.862 31.766 32.600 0.047 0.000 1.330 149 M HN 0.427 nan 8.290 nan 0.000 0.414 150 T N -3.426 111.169 114.554 0.068 0.000 3.054 150 T HA 0.206 4.556 4.350 -0.000 0.000 0.259 150 T C 1.445 176.203 174.700 0.097 0.000 1.092 150 T CA 1.123 63.261 62.100 0.064 0.000 1.121 150 T CB -0.185 68.691 68.868 0.013 0.000 0.912 150 T HN 0.630 nan 8.240 nan 0.000 0.489 151 G N 0.927 109.792 108.800 0.109 0.000 2.162 151 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.260 151 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.260 151 G C -0.078 174.841 174.900 0.033 0.000 0.976 151 G CA 0.046 45.197 45.100 0.085 0.000 0.655 151 G HN 0.660 nan 8.290 nan 0.000 0.533 152 F N 2.541 122.395 119.950 -0.161 0.000 2.572 152 F HA 0.484 5.011 4.527 -0.000 0.000 0.370 152 F C 0.803 176.301 175.800 -0.502 0.000 1.103 152 F CA 1.105 58.878 58.000 -0.378 0.000 1.286 152 F CB 0.855 39.506 39.000 -0.582 0.000 1.105 152 F HN 0.028 nan 8.300 nan 0.000 0.583 153 T N 6.094 120.184 114.554 -0.773 0.000 2.792 153 T HA 0.249 4.599 4.350 -0.000 0.000 0.280 153 T C -0.958 173.411 174.700 -0.551 0.000 0.990 153 T CA -0.460 61.370 62.100 -0.451 0.000 0.960 153 T CB 0.726 69.408 68.868 -0.310 0.000 0.939 153 T HN 0.435 nan 8.240 nan 0.000 0.439 154 W N 3.525 124.767 121.300 -0.097 0.000 2.478 154 W HA 0.572 5.232 4.660 -0.000 0.000 0.318 154 W C -0.925 175.419 176.519 -0.293 0.000 1.062 154 W CA -0.969 56.266 57.345 -0.183 0.000 1.210 154 W CB 1.234 30.648 29.460 -0.077 0.000 1.325 154 W HN 0.348 nan 8.180 nan 0.000 0.496 155 L N 4.240 125.317 121.223 -0.244 0.000 2.343 155 L HA 0.379 4.719 4.340 -0.000 0.000 0.278 155 L C -1.284 175.404 176.870 -0.303 0.000 0.996 155 L CA -0.947 53.783 54.840 -0.183 0.000 0.831 155 L CB 0.973 42.965 42.059 -0.112 0.000 1.232 155 L HN 0.264 nan 8.230 nan 0.000 0.413 156 Y N 3.912 124.289 120.300 0.127 0.000 2.328 156 Y HA 0.385 4.935 4.550 -0.000 0.000 0.333 156 Y C -2.117 173.910 175.900 0.213 0.000 0.958 156 Y CA -2.740 55.450 58.100 0.150 0.000 1.167 156 Y CB 1.425 39.964 38.460 0.132 0.000 1.151 156 Y HN 0.364 nan 8.280 nan 0.000 0.470 157 P HA 0.123 nan 4.420 nan 0.000 0.276 157 P C -0.269 177.379 177.300 0.580 0.000 1.230 157 P CA -0.021 63.324 63.100 0.407 0.000 0.776 157 P CB 1.435 33.177 31.700 0.071 0.000 0.888 158 T N -0.484 114.508 114.554 0.730 0.000 2.883 158 T HA 0.473 4.823 4.350 -0.000 0.000 0.296 158 T C 0.703 175.727 174.700 0.540 0.000 1.117 158 T CA -0.737 61.733 62.100 0.617 0.000 1.006 158 T CB 1.752 70.898 68.868 0.462 0.000 1.191 158 T HN 0.064 nan 8.240 nan 0.000 0.508 159 K N 0.386 120.928 120.400 0.237 0.000 2.323 159 K HA 0.663 4.983 4.320 -0.000 0.000 0.197 159 K C 0.666 177.361 176.600 0.158 0.000 1.043 159 K CA 0.511 56.864 56.287 0.109 0.000 0.997 159 K CB 0.421 32.875 32.500 -0.076 0.000 0.807 159 K HN 0.845 nan 8.250 nan 0.000 0.497 160 A N 0.823 123.656 122.820 0.021 0.000 2.606 160 A HA 0.483 4.803 4.320 -0.000 0.000 0.293 160 A C -2.721 174.470 177.584 -0.655 0.000 1.082 160 A CA -1.356 50.503 52.037 -0.297 0.000 0.685 160 A CB 1.075 19.942 19.000 -0.223 0.000 1.284 160 A HN -0.115 nan 8.150 nan 0.000 0.408 161 P HA 0.160 nan 4.420 nan 0.000 0.214 161 P C 0.126 176.866 177.300 -0.934 0.000 1.807 161 P CA 0.163 62.313 63.100 -1.583 0.000 0.921 161 P CB -0.366 30.352 31.700 -1.637 0.000 1.835 162 S N -1.445 113.930 115.700 -0.542 0.000 2.669 162 S HA 0.264 4.734 4.470 -0.000 0.000 0.270 162 S C 1.359 175.807 174.600 -0.253 0.000 1.225 162 S CA -0.141 57.859 58.200 -0.334 0.000 0.991 162 S CB 0.154 63.226 63.200 -0.212 0.000 0.987 162 S HN 0.031 nan 8.310 nan 0.000 0.552 163 T N 1.843 116.276 114.554 -0.201 0.000 2.777 163 T HA -0.109 4.241 4.350 -0.000 0.000 0.266 163 T C 2.284 176.930 174.700 -0.091 0.000 1.040 163 T CA 1.771 63.782 62.100 -0.148 0.000 1.141 163 T CB -0.820 68.019 68.868 -0.049 0.000 0.868 163 T HN 0.860 nan 8.240 nan 0.000 0.444 164 S N 2.503 118.161 115.700 -0.069 0.000 2.353 164 S HA -0.103 4.367 4.470 -0.000 0.000 0.222 164 S C 2.483 177.054 174.600 -0.047 0.000 1.035 164 S CA 1.160 59.333 58.200 -0.046 0.000 1.025 164 S CB -0.960 62.221 63.200 -0.032 0.000 0.902 164 S HN 0.495 nan 8.310 nan 0.000 0.440 165 A N 1.790 124.590 122.820 -0.032 0.000 1.948 165 A HA -0.100 4.220 4.320 -0.000 0.000 0.220 165 A C 2.429 180.028 177.584 0.024 0.000 1.177 165 A CA 2.350 54.403 52.037 0.027 0.000 0.636 165 A CB -1.730 17.311 19.000 0.069 0.000 0.815 165 A HN 0.651 nan 8.150 nan 0.000 0.449 166 T N -0.686 113.864 114.554 -0.006 0.000 2.812 166 T HA -0.060 4.290 4.350 -0.000 0.000 0.264 166 T C 1.872 176.444 174.700 -0.213 0.000 1.042 166 T CA 1.319 63.380 62.100 -0.066 0.000 1.140 166 T CB -0.402 68.396 68.868 -0.117 0.000 0.870 166 T HN 0.166 nan 8.240 nan 0.000 0.445 167 V N 1.595 121.352 119.914 -0.262 0.000 2.295 167 V HA -0.183 3.937 4.120 -0.000 0.000 0.246 167 V C 2.596 178.538 176.094 -0.253 0.000 1.049 167 V CA 1.534 63.548 62.300 -0.477 0.000 1.024 167 V CB -0.500 31.080 31.823 -0.404 0.000 0.648 167 V HN 0.418 nan 8.190 nan 0.000 0.447 168 K N -0.035 120.291 120.400 -0.125 0.000 2.044 168 K HA -0.188 4.132 4.320 -0.000 0.000 0.210 168 K C 2.441 178.969 176.600 -0.120 0.000 1.049 168 K CA 1.982 58.233 56.287 -0.060 0.000 0.927 168 K CB -0.306 32.188 32.500 -0.010 0.000 0.713 168 K HN 0.443 nan 8.250 nan 0.000 0.443 169 S N 1.256 116.829 115.700 -0.210 0.000 2.355 169 S HA -0.060 4.410 4.470 -0.000 0.000 0.222 169 S C 1.919 176.192 174.600 -0.544 0.000 1.031 169 S CA 0.963 58.866 58.200 -0.496 0.000 0.993 169 S CB -0.112 62.772 63.200 -0.527 0.000 0.859 169 S HN 0.207 nan 8.310 nan 0.000 0.453 170 L N 1.599 122.633 121.223 -0.315 0.000 2.313 170 L HA -0.000 4.340 4.340 -0.000 0.000 0.214 170 L C 2.034 178.954 176.870 0.084 0.000 1.119 170 L CA 0.400 55.163 54.840 -0.129 0.000 0.809 170 L CB -0.532 41.477 42.059 -0.084 0.000 0.933 170 L HN 0.215 nan 8.230 nan 0.000 0.449 171 N N -0.029 118.720 118.700 0.080 0.000 2.120 171 N HA -0.149 4.591 4.740 -0.000 0.000 0.188 171 N C 1.910 177.467 175.510 0.078 0.000 1.024 171 N CA 1.210 54.365 53.050 0.174 0.000 0.852 171 N CB -0.348 38.236 38.487 0.160 0.000 1.003 171 N HN 0.076 nan 8.380 nan 0.000 0.424 172 V N 1.236 121.151 119.914 0.001 0.000 2.295 172 V HA -0.170 3.950 4.120 -0.000 0.000 0.246 172 V C 2.336 178.443 176.094 0.021 0.000 1.049 172 V CA 1.073 63.386 62.300 0.021 0.000 1.024 172 V CB -0.516 31.329 31.823 0.035 0.000 0.648 172 V HN 0.209 nan 8.190 nan 0.000 0.447 173 L N 1.149 122.339 121.223 -0.056 0.000 2.046 173 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 173 L C 2.548 179.408 176.870 -0.018 0.000 1.077 173 L CA 2.769 57.557 54.840 -0.087 0.000 0.747 173 L CB -1.115 40.804 42.059 -0.233 0.000 0.896 173 L HN 0.592 nan 8.230 nan 0.000 0.432 174 T N -4.455 110.137 114.554 0.063 0.000 3.160 174 T HA 0.021 4.371 4.350 -0.000 0.000 0.257 174 T C 1.713 176.413 174.700 -0.001 0.000 1.147 174 T CA 0.799 62.940 62.100 0.068 0.000 1.064 174 T CB -0.509 68.445 68.868 0.143 0.000 0.949 174 T HN 0.272 nan 8.240 nan 0.000 0.526 175 S N 1.100 116.803 115.700 0.004 0.000 2.428 175 S HA 0.105 4.575 4.470 -0.000 0.000 0.230 175 S C 1.723 176.290 174.600 -0.055 0.000 1.014 175 S CA 0.447 58.641 58.200 -0.010 0.000 0.957 175 S CB -0.204 63.010 63.200 0.022 0.000 0.784 175 S HN 0.469 nan 8.310 nan 0.000 0.499 176 I N 0.668 121.182 120.570 -0.092 0.000 2.494 176 I HA 0.257 4.427 4.170 -0.000 0.000 0.250 176 I C 0.932 176.816 176.117 -0.387 0.000 1.112 176 I CA 0.534 61.719 61.300 -0.192 0.000 1.438 176 I CB -1.051 36.851 38.000 -0.164 0.000 1.111 176 I HN 0.167 nan 8.210 nan 0.000 0.431 177 A N 0.761 123.339 122.820 -0.404 0.000 2.583 177 A HA 0.514 4.834 4.320 -0.000 0.000 0.298 177 A C -0.975 176.478 177.584 -0.219 0.000 1.055 177 A CA -0.533 51.239 52.037 -0.443 0.000 0.714 177 A CB 0.917 19.346 19.000 -0.952 0.000 1.277 177 A HN -0.008 nan 8.150 nan 0.000 0.406 178 I N 3.685 124.149 120.570 -0.176 0.000 2.312 178 I HA 0.307 4.477 4.170 -0.000 0.000 0.291 178 I C -1.827 174.184 176.117 -0.176 0.000 1.031 178 I CA -1.468 59.747 61.300 -0.141 0.000 1.293 178 I CB 0.640 38.548 38.000 -0.152 0.000 1.403 178 I HN 0.472 nan 8.210 nan 0.000 0.484 179 P HA 0.225 nan 4.420 nan 0.000 0.274 179 P C 0.520 177.664 177.300 -0.260 0.000 1.237 179 P CA -0.465 62.386 63.100 -0.414 0.000 0.793 179 P CB 1.450 32.635 31.700 -0.857 0.000 0.977 180 R N 0.920 121.283 120.500 -0.230 0.000 2.075 180 R HA 0.080 4.420 4.340 -0.000 0.000 0.226 180 R C -0.121 176.105 176.300 -0.123 0.000 1.114 180 R CA 1.108 57.122 56.100 -0.144 0.000 0.972 180 R CB 0.059 30.294 30.300 -0.108 0.000 0.869 180 R HN 0.363 nan 8.270 nan 0.000 0.437 181 V N 1.284 121.092 119.914 -0.176 0.000 2.760 181 V HA 0.383 4.503 4.120 -0.000 0.000 0.309 181 V C -0.763 175.204 176.094 -0.210 0.000 1.077 181 V CA -0.750 61.448 62.300 -0.170 0.000 0.910 181 V CB 2.164 33.897 31.823 -0.150 0.000 1.008 181 V HN 0.093 nan 8.190 nan 0.000 0.424 182 I N 4.097 124.555 120.570 -0.185 0.000 2.389 182 I HA 0.414 4.584 4.170 -0.000 0.000 0.288 182 I C -0.506 175.465 176.117 -0.243 0.000 0.999 182 I CA -0.444 60.780 61.300 -0.126 0.000 1.129 182 I CB 1.337 39.355 38.000 0.030 0.000 1.288 182 I HN 0.661 nan 8.210 nan 0.000 0.444 183 H N 6.304 125.169 119.070 -0.342 0.000 2.488 183 H HA 0.593 5.149 4.556 -0.000 0.000 0.322 183 H C -0.952 174.237 175.328 -0.232 0.000 1.078 183 H CA -0.160 55.695 56.048 -0.323 0.000 1.260 183 H CB 1.613 31.181 29.762 -0.324 0.000 1.425 183 H HN 0.700 nan 8.280 nan 0.000 0.471 184 S N 2.876 118.183 115.700 -0.656 0.000 2.651 184 S HA 0.281 4.751 4.470 -0.000 0.000 0.279 184 S C -0.690 173.789 174.600 -0.202 0.000 1.148 184 S CA -1.016 56.929 58.200 -0.425 0.000 0.837 184 S CB 1.907 64.607 63.200 -0.833 0.000 1.138 184 S HN 0.673 nan 8.310 nan 0.000 0.478 185 D N 0.150 120.609 120.400 0.098 0.000 2.346 185 D HA 0.122 4.762 4.640 -0.000 0.000 0.249 185 D C 0.193 176.753 176.300 0.432 0.000 1.308 185 D CA -0.242 53.902 54.000 0.240 0.000 0.987 185 D CB -0.044 40.895 40.800 0.233 0.000 1.114 185 D HN 0.660 nan 8.370 nan 0.000 0.529 186 Q N -0.789 119.184 119.800 0.289 0.000 2.242 186 Q HA 0.271 4.611 4.340 -0.000 0.000 0.246 186 Q C 0.537 176.606 176.000 0.114 0.000 0.883 186 Q CA -0.428 55.473 55.803 0.163 0.000 0.984 186 Q CB 0.550 29.270 28.738 -0.029 0.000 1.096 186 Q HN 0.557 nan 8.270 nan 0.000 0.452 187 G N 0.220 109.137 108.800 0.194 0.000 2.562 187 G HA2 0.099 4.059 3.960 -0.000 0.000 0.233 187 G HA3 0.099 4.059 3.960 -0.000 0.000 0.233 187 G C 0.974 175.793 174.900 -0.134 0.000 1.266 187 G CA 0.229 45.322 45.100 -0.012 0.000 0.852 187 G HN 0.366 nan 8.290 nan 0.000 0.581 188 A N 2.049 124.755 122.820 -0.189 0.000 1.892 188 A HA 0.026 4.346 4.320 -0.000 0.000 0.218 188 A C 2.839 180.282 177.584 -0.236 0.000 1.188 188 A CA 2.753 54.684 52.037 -0.177 0.000 0.631 188 A CB -0.906 17.995 19.000 -0.165 0.000 0.822 188 A HN 1.571 nan 8.150 nan 0.000 0.447 189 A N -1.319 121.231 122.820 -0.450 0.000 1.986 189 A HA -0.039 4.281 4.320 -0.000 0.000 0.220 189 A C 1.759 179.068 177.584 -0.458 0.000 1.171 189 A CA 1.798 53.513 52.037 -0.537 0.000 0.640 189 A CB -0.685 17.854 19.000 -0.768 0.000 0.811 189 A HN 0.530 nan 8.150 nan 0.000 0.451 190 F N -0.406 119.489 119.950 -0.092 0.000 2.619 190 F HA 0.088 4.615 4.527 -0.000 0.000 0.293 190 F C 2.399 178.436 175.800 0.395 0.000 1.119 190 F CA 1.172 59.182 58.000 0.016 0.000 1.445 190 F CB -0.694 38.408 39.000 0.170 0.000 1.119 190 F HN 0.285 nan 8.300 nan 0.000 0.573 191 T N -2.968 111.764 114.554 0.297 0.000 3.054 191 T HA 0.138 4.488 4.350 -0.000 0.000 0.255 191 T C 0.869 175.640 174.700 0.117 0.000 1.035 191 T CA 0.152 62.324 62.100 0.120 0.000 0.941 191 T CB -0.738 68.027 68.868 -0.172 0.000 1.026 191 T HN 0.099 nan 8.240 nan 0.000 0.533 192 S N 1.941 117.722 115.700 0.135 0.000 2.566 192 S HA 0.144 4.614 4.470 -0.000 0.000 0.280 192 S C 1.605 176.312 174.600 0.179 0.000 1.343 192 S CA 0.008 58.276 58.200 0.114 0.000 1.036 192 S CB 1.036 64.288 63.200 0.086 0.000 0.866 192 S HN 0.532 nan 8.310 nan 0.000 0.526 193 S N 1.832 117.606 115.700 0.124 0.000 2.428 193 S HA -0.102 4.368 4.470 -0.000 0.000 0.230 193 S C 1.672 176.362 174.600 0.151 0.000 1.014 193 S CA 1.079 59.355 58.200 0.126 0.000 0.957 193 S CB -1.334 61.915 63.200 0.081 0.000 0.784 193 S HN 0.805 nan 8.310 nan 0.000 0.499 194 T N 1.754 116.401 114.554 0.156 0.000 2.746 194 T HA -0.013 4.337 4.350 -0.000 0.000 0.267 194 T C 1.240 176.101 174.700 0.269 0.000 1.039 194 T CA 1.502 63.707 62.100 0.175 0.000 1.142 194 T CB -0.550 68.403 68.868 0.141 0.000 0.866 194 T HN 0.471 nan 8.240 nan 0.000 0.444 195 F N 1.923 121.963 119.950 0.150 0.000 2.186 195 F HA 0.119 4.646 4.527 -0.000 0.000 0.299 195 F C 2.385 178.366 175.800 0.303 0.000 1.090 195 F CA 0.607 58.735 58.000 0.214 0.000 1.307 195 F CB -0.639 38.471 39.000 0.184 0.000 1.019 195 F HN 0.131 nan 8.300 nan 0.000 0.489 196 A N -0.312 122.648 122.820 0.233 0.000 1.902 196 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 196 A C 2.083 179.703 177.584 0.060 0.000 1.181 196 A CA 1.804 53.921 52.037 0.133 0.000 0.623 196 A CB -0.833 18.275 19.000 0.180 0.000 0.818 196 A HN 0.410 nan 8.150 nan 0.000 0.443 197 E N -0.860 119.397 120.200 0.095 0.000 2.031 197 E HA -0.218 4.132 4.350 -0.000 0.000 0.193 197 E C 1.674 178.300 176.600 0.044 0.000 0.994 197 E CA 1.601 58.039 56.400 0.065 0.000 0.800 197 E CB -0.551 29.202 29.700 0.088 0.000 0.752 197 E HN 0.678 nan 8.360 nan 0.000 0.447 198 W N 0.972 122.216 121.300 -0.094 0.000 2.304 198 W HA -0.298 4.362 4.660 -0.000 0.000 0.315 198 W C 2.204 178.595 176.519 -0.214 0.000 1.233 198 W CA 3.047 60.312 57.345 -0.133 0.000 1.261 198 W CB -0.646 28.743 29.460 -0.118 0.000 1.150 198 W HN 0.169 nan 8.180 nan 0.000 0.494 199 A N 0.113 122.856 122.820 -0.128 0.000 1.898 199 A HA -0.207 4.113 4.320 -0.000 0.000 0.216 199 A C 2.077 179.498 177.584 -0.271 0.000 1.181 199 A CA 1.897 53.757 52.037 -0.295 0.000 0.620 199 A CB -0.942 17.924 19.000 -0.222 0.000 0.819 199 A HN 0.397 nan 8.150 nan 0.000 0.442 200 K N -0.154 120.150 120.400 -0.160 0.000 2.057 200 K HA -0.156 4.164 4.320 -0.000 0.000 0.206 200 K C 1.826 178.327 176.600 -0.165 0.000 1.050 200 K CA 1.450 57.666 56.287 -0.119 0.000 0.935 200 K CB -0.203 32.265 32.500 -0.054 0.000 0.715 200 K HN 0.596 nan 8.250 nan 0.000 0.439 201 E N 0.153 120.229 120.200 -0.205 0.000 2.187 201 E HA -0.208 4.142 4.350 -0.000 0.000 0.199 201 E C 1.200 177.643 176.600 -0.262 0.000 1.004 201 E CA 1.383 57.652 56.400 -0.218 0.000 0.813 201 E CB 0.056 29.609 29.700 -0.246 0.000 0.736 201 E HN 0.409 nan 8.360 nan 0.000 0.468 202 R N -1.027 119.257 120.500 -0.361 0.000 2.613 202 R HA 0.290 4.630 4.340 -0.000 0.000 0.361 202 R C 0.808 176.953 176.300 -0.258 0.000 1.072 202 R CA 0.410 56.306 56.100 -0.340 0.000 1.089 202 R CB 0.393 30.401 30.300 -0.487 0.000 1.343 202 R HN 0.070 nan 8.270 nan 0.000 0.571 203 G N 1.997 110.675 108.800 -0.203 0.000 2.249 203 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.273 203 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.273 203 G C 0.032 174.851 174.900 -0.135 0.000 1.036 203 G CA 0.169 45.183 45.100 -0.144 0.000 0.824 203 G HN 0.416 nan 8.290 nan 0.000 0.504 204 I N 0.597 121.066 120.570 -0.168 0.000 2.342 204 I HA 0.234 4.404 4.170 -0.000 0.000 0.291 204 I C 0.823 176.919 176.117 -0.035 0.000 1.010 204 I CA -0.709 60.514 61.300 -0.128 0.000 1.308 204 I CB 1.035 38.928 38.000 -0.179 0.000 1.400 204 I HN 0.247 nan 8.210 nan 0.000 0.488 205 H N 7.499 126.498 119.070 -0.119 0.000 2.552 205 H HA 0.432 4.987 4.556 -0.000 0.000 0.311 205 H C -1.114 174.146 175.328 -0.114 0.000 1.071 205 H CA -0.861 55.129 56.048 -0.096 0.000 1.307 205 H CB 1.035 30.746 29.762 -0.084 0.000 1.416 205 H HN 0.466 nan 8.280 nan 0.000 0.464 206 L N 4.679 125.663 121.223 -0.399 0.000 2.312 206 L HA 0.287 4.627 4.340 -0.000 0.000 0.281 206 L C 0.206 176.564 176.870 -0.855 0.000 1.070 206 L CA -0.206 54.300 54.840 -0.556 0.000 0.805 206 L CB 1.372 43.223 42.059 -0.348 0.000 1.174 206 L HN 0.648 nan 8.230 nan 0.000 0.434 207 E N 2.838 122.541 120.200 -0.827 0.000 2.224 207 E HA 0.488 4.838 4.350 -0.000 0.000 0.265 207 E C -1.711 174.478 176.600 -0.686 0.000 0.878 207 E CA -0.598 55.465 56.400 -0.562 0.000 0.759 207 E CB 1.442 30.964 29.700 -0.296 0.000 1.164 207 E HN 0.307 nan 8.360 nan 0.000 0.414 208 F N 1.410 121.257 119.950 -0.171 0.000 2.492 208 F HA 0.321 4.848 4.527 -0.000 0.000 0.327 208 F C 0.619 176.354 175.800 -0.108 0.000 1.079 208 F CA -0.802 57.078 58.000 -0.202 0.000 0.967 208 F CB 2.152 41.120 39.000 -0.053 0.000 1.169 208 F HN 0.276 nan 8.300 nan 0.000 0.472 209 S N 1.396 117.137 115.700 0.069 0.000 2.509 209 S HA 0.265 4.735 4.470 -0.000 0.000 0.287 209 S C 0.214 174.930 174.600 0.193 0.000 1.248 209 S CA -0.218 58.105 58.200 0.204 0.000 1.089 209 S CB -0.261 63.056 63.200 0.196 0.000 0.900 209 S HN 0.721 nan 8.310 nan 0.000 0.496 210 T N 1.384 116.058 114.554 0.199 0.000 2.927 210 T HA 0.598 4.948 4.350 -0.000 0.000 0.286 210 T C -2.256 172.482 174.700 0.063 0.000 1.040 210 T CA -1.739 60.451 62.100 0.149 0.000 1.010 210 T CB 0.907 69.910 68.868 0.224 0.000 1.177 210 T HN 0.222 nan 8.240 nan 0.000 0.546 211 P HA 0.188 nan 4.420 nan 0.000 0.236 211 P C 0.015 177.099 177.300 -0.359 0.000 1.177 211 P CA 0.492 63.404 63.100 -0.314 0.000 0.773 211 P CB -0.060 31.271 31.700 -0.614 0.000 0.878 212 Y N -2.784 117.576 120.300 0.100 0.000 2.430 212 Y HA 0.196 4.746 4.550 -0.000 0.000 0.254 212 Y C 1.173 177.081 175.900 0.013 0.000 1.088 212 Y CA -0.346 57.785 58.100 0.051 0.000 1.267 212 Y CB -0.048 38.434 38.460 0.037 0.000 1.204 212 Y HN -0.021 nan 8.280 nan 0.000 0.515 213 H N 1.475 120.674 119.070 0.214 0.000 2.458 213 H HA 0.271 4.827 4.556 -0.000 0.000 0.330 213 H C -1.535 173.876 175.328 0.139 0.000 1.111 213 H CA -1.762 54.389 56.048 0.172 0.000 1.245 213 H CB 1.182 31.051 29.762 0.177 0.000 1.456 213 H HN 0.092 nan 8.280 nan 0.000 0.488 220 V N 2.543 122.379 119.914 -0.130 0.000 2.343 220 V HA -0.119 4.001 4.120 -0.000 0.000 0.247 220 V C 2.261 178.173 176.094 -0.303 0.000 1.051 220 V CA 2.098 64.251 62.300 -0.244 0.000 1.036 220 V CB -0.454 31.134 31.823 -0.391 0.000 0.654 220 V HN 0.248 nan 8.190 nan 0.000 0.451 221 E N 0.471 120.518 120.200 -0.256 0.000 2.110 221 E HA -0.223 4.127 4.350 -0.000 0.000 0.193 221 E C 2.399 178.935 176.600 -0.106 0.000 0.988 221 E CA 1.088 57.379 56.400 -0.182 0.000 0.804 221 E CB -0.307 29.338 29.700 -0.091 0.000 0.745 221 E HN 0.439 nan 8.360 nan 0.000 0.458 222 R N 1.099 121.552 120.500 -0.078 0.000 2.105 222 R HA -0.131 4.209 4.340 -0.000 0.000 0.239 222 R C 2.257 178.532 176.300 -0.042 0.000 1.135 222 R CA 1.660 57.733 56.100 -0.045 0.000 0.967 222 R CB -0.302 29.980 30.300 -0.030 0.000 0.861 222 R HN 0.102 nan 8.270 nan 0.000 0.442 223 K N -0.138 120.230 120.400 -0.053 0.000 2.062 223 K HA -0.044 4.276 4.320 -0.000 0.000 0.205 223 K C 1.424 177.991 176.600 -0.056 0.000 1.051 223 K CA 1.401 57.673 56.287 -0.026 0.000 0.941 223 K CB 0.039 32.538 32.500 -0.002 0.000 0.719 223 K HN 0.070 nan 8.250 nan 0.000 0.440 224 N N 0.472 119.112 118.700 -0.099 0.000 2.142 224 N HA -0.100 4.640 4.740 -0.000 0.000 0.186 224 N C 1.767 177.243 175.510 -0.058 0.000 1.023 224 N CA 1.372 54.367 53.050 -0.093 0.000 0.852 224 N CB -0.424 37.977 38.487 -0.144 0.000 0.998 224 N HN 0.101 nan 8.380 nan 0.000 0.424 225 S N 1.094 116.764 115.700 -0.049 0.000 2.359 225 S HA -0.126 4.344 4.470 -0.000 0.000 0.224 225 S C 1.292 175.868 174.600 -0.039 0.000 1.035 225 S CA 1.330 59.513 58.200 -0.029 0.000 1.018 225 S CB -0.340 62.848 63.200 -0.021 0.000 0.876 225 S HN 0.319 nan 8.310 nan 0.000 0.448 226 D N 0.996 121.368 120.400 -0.047 0.000 2.117 226 D HA -0.077 4.563 4.640 -0.000 0.000 0.197 226 D C 1.837 178.083 176.300 -0.089 0.000 0.987 226 D CA 0.779 54.744 54.000 -0.059 0.000 0.829 226 D CB -0.273 40.497 40.800 -0.050 0.000 0.961 226 D HN 0.272 nan 8.370 nan 0.000 0.460 227 M N 0.436 119.978 119.600 -0.097 0.000 2.067 227 M HA -0.200 4.280 4.480 -0.000 0.000 0.260 227 M C 1.608 177.848 176.300 -0.099 0.000 1.069 227 M CA 1.582 56.809 55.300 -0.122 0.000 1.117 227 M CB -0.019 32.511 32.600 -0.115 0.000 1.334 227 M HN -0.148 nan 8.290 nan 0.000 0.407 228 K N -0.415 119.945 120.400 -0.067 0.000 2.152 228 K HA -0.202 4.118 4.320 -0.000 0.000 0.206 228 K C 2.124 178.688 176.600 -0.059 0.000 1.048 228 K CA 1.454 57.710 56.287 -0.051 0.000 0.933 228 K CB -0.183 32.307 32.500 -0.016 0.000 0.721 228 K HN 0.354 nan 8.250 nan 0.000 0.447 229 R N 1.054 121.518 120.500 -0.060 0.000 2.066 229 R HA -0.017 4.323 4.340 -0.000 0.000 0.232 229 R C 2.261 178.513 176.300 -0.080 0.000 1.131 229 R CA 0.871 56.934 56.100 -0.062 0.000 0.955 229 R CB -0.225 30.044 30.300 -0.053 0.000 0.851 229 R HN 0.139 nan 8.270 nan 0.000 0.432 230 L N 0.406 121.571 121.223 -0.096 0.000 2.042 230 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 230 L C 2.007 178.810 176.870 -0.113 0.000 1.076 230 L CA 1.218 55.991 54.840 -0.110 0.000 0.749 230 L CB -0.290 41.684 42.059 -0.142 0.000 0.893 230 L HN 0.307 nan 8.230 nan 0.000 0.432 231 L N -0.284 120.870 121.223 -0.116 0.000 2.012 231 L HA -0.242 4.098 4.340 -0.000 0.000 0.210 231 L C 2.560 179.347 176.870 -0.138 0.000 1.073 231 L CA 2.282 57.048 54.840 -0.122 0.000 0.748 231 L CB -0.987 41.004 42.059 -0.112 0.000 0.891 231 L HN 0.252 nan 8.230 nan 0.000 0.431 232 T N -0.996 113.481 114.554 -0.128 0.000 2.708 232 T HA -0.251 4.099 4.350 -0.000 0.000 0.266 232 T C 1.888 176.507 174.700 -0.135 0.000 1.037 232 T CA 1.616 63.628 62.100 -0.147 0.000 1.146 232 T CB -0.192 68.611 68.868 -0.110 0.000 0.865 232 T HN 0.311 nan 8.240 nan 0.000 0.435 233 K N 0.982 121.320 120.400 -0.103 0.000 2.032 233 K HA -0.063 4.257 4.320 -0.000 0.000 0.209 233 K C 2.259 178.809 176.600 -0.083 0.000 1.048 233 K CA 1.195 57.431 56.287 -0.084 0.000 0.927 233 K CB -0.358 32.099 32.500 -0.072 0.000 0.712 233 K HN 0.303 nan 8.250 nan 0.000 0.441 234 L N 0.931 122.100 121.223 -0.090 0.000 2.083 234 L HA -0.184 4.156 4.340 -0.000 0.000 0.209 234 L C 2.374 179.206 176.870 -0.062 0.000 1.083 234 L CA 1.012 55.809 54.840 -0.072 0.000 0.752 234 L CB -0.336 41.676 42.059 -0.078 0.000 0.899 234 L HN 0.237 nan 8.230 nan 0.000 0.433 235 L N -1.566 119.579 121.223 -0.129 0.000 2.127 235 L HA -0.076 4.264 4.340 -0.000 0.000 0.203 235 L C 2.499 179.264 176.870 -0.175 0.000 1.080 235 L CA 0.344 55.071 54.840 -0.188 0.000 0.768 235 L CB -0.574 41.183 42.059 -0.504 0.000 0.924 235 L HN -0.001 nan 8.230 nan 0.000 0.444 236 V N 0.873 120.678 119.914 -0.181 0.000 2.407 236 V HA -0.197 3.923 4.120 -0.000 0.000 0.248 236 V C 2.528 178.610 176.094 -0.019 0.000 1.055 236 V CA 1.980 64.218 62.300 -0.103 0.000 1.049 236 V CB -1.229 30.533 31.823 -0.102 0.000 0.662 236 V HN 0.584 nan 8.190 nan 0.000 0.455 237 G N -0.105 108.684 108.800 -0.019 0.000 2.679 237 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.212 237 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.212 237 G C 1.027 175.950 174.900 0.039 0.000 1.137 237 G CA -0.061 45.042 45.100 0.005 0.000 0.787 237 G HN 0.508 nan 8.290 nan 0.000 0.534 238 R N 0.275 120.825 120.500 0.082 0.000 2.835 238 R HA 0.205 4.545 4.340 -0.000 0.000 0.290 238 R C -1.645 174.787 176.300 0.219 0.000 1.410 238 R CA -1.408 54.768 56.100 0.126 0.000 1.590 238 R CB 1.481 31.855 30.300 0.125 0.000 1.288 238 R HN 0.089 nan 8.270 nan 0.000 0.637 239 P HA -0.235 nan 4.420 nan 0.000 0.216 239 P C 1.004 178.429 177.300 0.209 0.000 1.150 239 P CA 1.681 64.924 63.100 0.238 0.000 0.843 239 P CB 0.305 32.081 31.700 0.127 0.000 0.787 240 T N -3.980 110.640 114.554 0.110 0.000 3.031 240 T HA 0.131 4.481 4.350 -0.000 0.000 0.254 240 T C 1.737 176.430 174.700 -0.012 0.000 1.060 240 T CA 0.523 62.644 62.100 0.036 0.000 1.135 240 T CB -0.215 68.669 68.868 0.025 0.000 0.896 240 T HN -0.034 nan 8.240 nan 0.000 0.472 241 K N 0.330 120.750 120.400 0.033 0.000 2.358 241 K HA 0.167 4.487 4.320 -0.000 0.000 0.197 241 K C 1.806 178.424 176.600 0.029 0.000 1.025 241 K CA -0.110 56.185 56.287 0.012 0.000 1.104 241 K CB 0.046 32.563 32.500 0.029 0.000 0.855 241 K HN 0.716 nan 8.250 nan 0.000 0.531 242 W N 0.166 121.489 121.300 0.040 0.000 2.374 242 W HA -0.242 4.418 4.660 -0.000 0.000 0.288 242 W C 1.453 177.975 176.519 0.005 0.000 1.218 242 W CA 0.389 57.742 57.345 0.013 0.000 1.245 242 W CB -1.081 28.388 29.460 0.015 0.000 1.126 242 W HN 0.012 nan 8.180 nan 0.000 0.545 243 Y N 2.961 122.824 120.300 -0.727 0.000 2.097 243 Y HA -0.258 4.292 4.550 -0.000 0.000 0.282 243 Y C 2.172 177.920 175.900 -0.254 0.000 1.152 243 Y CA 2.582 60.273 58.100 -0.681 0.000 1.136 243 Y CB -0.884 37.093 38.460 -0.805 0.000 0.975 243 Y HN -0.195 nan 8.280 nan 0.000 0.498 244 D N 0.079 120.338 120.400 -0.236 0.000 2.178 244 D HA -0.131 4.509 4.640 -0.000 0.000 0.201 244 D C 1.803 177.994 176.300 -0.183 0.000 0.980 244 D CA 1.527 55.407 54.000 -0.199 0.000 0.842 244 D CB -0.188 40.584 40.800 -0.045 0.000 0.948 244 D HN 0.430 nan 8.370 nan 0.000 0.472 245 L N 0.281 121.442 121.223 -0.103 0.000 2.607 245 L HA 0.109 4.449 4.340 -0.000 0.000 0.228 245 L C 2.142 178.979 176.870 -0.055 0.000 1.123 245 L CA -0.196 54.611 54.840 -0.055 0.000 0.890 245 L CB 0.309 42.369 42.059 0.002 0.000 1.103 245 L HN 0.040 nan 8.230 nan 0.000 0.468 246 L N 1.461 122.637 121.223 -0.079 0.000 2.013 246 L HA -0.162 4.178 4.340 -0.000 0.000 0.212 246 L C -0.214 176.592 176.870 -0.105 0.000 1.073 246 L CA 2.375 57.184 54.840 -0.052 0.000 0.753 246 L CB -1.297 40.727 42.059 -0.058 0.000 0.890 246 L HN 0.226 nan 8.230 nan 0.000 0.432 247 P HA -0.116 nan 4.420 nan 0.000 0.218 247 P C 2.032 179.283 177.300 -0.081 0.000 1.148 247 P CA 0.978 64.013 63.100 -0.109 0.000 0.822 247 P CB 0.072 31.707 31.700 -0.107 0.000 0.784 248 V N -0.688 119.181 119.914 -0.075 0.000 2.427 248 V HA -0.171 3.949 4.120 -0.000 0.000 0.248 248 V C 2.455 178.502 176.094 -0.080 0.000 1.051 248 V CA 1.533 63.796 62.300 -0.062 0.000 1.048 248 V CB -1.056 30.738 31.823 -0.049 0.000 0.666 248 V HN -0.028 nan 8.190 nan 0.000 0.456 249 V N -0.179 119.685 119.914 -0.083 0.000 2.261 249 V HA -0.343 3.777 4.120 -0.000 0.000 0.246 249 V C 2.426 178.434 176.094 -0.144 0.000 1.047 249 V CA 2.461 64.699 62.300 -0.103 0.000 1.015 249 V CB -0.665 31.109 31.823 -0.082 0.000 0.642 249 V HN 0.623 nan 8.190 nan 0.000 0.446 250 Q N -0.561 119.149 119.800 -0.151 0.000 2.061 250 Q HA -0.233 4.107 4.340 -0.000 0.000 0.204 250 Q C 2.385 178.249 176.000 -0.227 0.000 0.984 250 Q CA 1.988 57.663 55.803 -0.215 0.000 0.846 250 Q CB -0.234 28.380 28.738 -0.206 0.000 0.902 250 Q HN 0.544 nan 8.270 nan 0.000 0.421 251 L N 0.422 121.561 121.223 -0.139 0.000 1.956 251 L HA -0.232 4.108 4.340 -0.000 0.000 0.216 251 L C 2.384 179.165 176.870 -0.149 0.000 1.073 251 L CA 2.301 57.087 54.840 -0.090 0.000 0.762 251 L CB -1.343 40.705 42.059 -0.018 0.000 0.889 251 L HN 0.455 nan 8.230 nan 0.000 0.433 252 A N -0.427 122.304 122.820 -0.149 0.000 1.917 252 A HA -0.294 4.026 4.320 -0.000 0.000 0.219 252 A C 2.231 179.685 177.584 -0.217 0.000 1.182 252 A CA 2.276 54.207 52.037 -0.177 0.000 0.633 252 A CB -0.504 18.406 19.000 -0.149 0.000 0.819 252 A HN 0.558 nan 8.150 nan 0.000 0.448 253 M N -0.571 118.893 119.600 -0.226 0.000 2.067 253 M HA -0.144 4.336 4.480 -0.000 0.000 0.260 253 M C 1.558 177.704 176.300 -0.257 0.000 1.069 253 M CA 1.457 56.607 55.300 -0.251 0.000 1.117 253 M CB -0.459 31.984 32.600 -0.262 0.000 1.334 253 M HN 0.366 nan 8.290 nan 0.000 0.407 254 N N 0.732 119.237 118.700 -0.325 0.000 2.520 254 N HA -0.068 4.672 4.740 -0.000 0.000 0.185 254 N C -0.012 175.429 175.510 -0.115 0.000 1.068 254 N CA 0.919 53.764 53.050 -0.342 0.000 0.911 254 N CB -0.411 37.646 38.487 -0.717 0.000 0.961 254 N HN 0.424 nan 8.380 nan 0.000 0.446 255 N N -0.996 117.601 118.700 -0.172 0.000 2.401 255 N HA 0.136 4.876 4.740 -0.000 0.000 0.264 255 N C -1.037 174.347 175.510 -0.211 0.000 1.238 255 N CA -0.034 52.900 53.050 -0.193 0.000 0.889 255 N CB 1.018 39.262 38.487 -0.406 0.000 1.196 255 N HN -0.155 nan 8.380 nan 0.000 0.511 256 T N 0.270 114.687 114.554 -0.228 0.000 2.856 256 T HA 0.297 4.647 4.350 -0.000 0.000 0.283 256 T C -0.617 173.933 174.700 -0.250 0.000 1.008 256 T CA -0.555 61.271 62.100 -0.457 0.000 0.997 256 T CB 0.636 69.239 68.868 -0.442 0.000 0.992 256 T HN 0.053 nan 8.240 nan 0.000 0.454 257 Y N 0.681 121.014 120.300 0.056 0.000 2.346 257 Y HA 0.563 5.113 4.550 -0.000 0.000 0.330 257 Y C 0.862 176.786 175.900 0.040 0.000 1.178 257 Y CA -1.100 57.026 58.100 0.042 0.000 1.331 257 Y CB 0.346 38.806 38.460 -0.000 0.000 1.253 257 Y HN 0.467 nan 8.280 nan 0.000 0.529 258 S N 2.667 118.397 115.700 0.051 0.000 2.454 258 S HA 0.438 4.907 4.470 -0.000 0.000 0.306 258 S C -2.046 172.431 174.600 -0.205 0.000 1.100 258 S CA -1.783 56.261 58.200 -0.260 0.000 1.087 258 S CB 1.186 64.212 63.200 -0.290 0.000 1.019 258 S HN 0.491 nan 8.310 nan 0.000 0.480 259 P HA 0.024 nan 4.420 nan 0.000 0.233 259 P C 0.960 178.163 177.300 -0.162 0.000 1.167 259 P CA 0.394 63.391 63.100 -0.170 0.000 0.770 259 P CB 0.106 31.718 31.700 -0.146 0.000 0.837 260 V N -1.927 117.865 119.914 -0.202 0.000 2.685 260 V HA -0.026 4.094 4.120 -0.000 0.000 0.244 260 V C 1.925 177.970 176.094 -0.081 0.000 1.054 260 V CA 0.970 63.190 62.300 -0.133 0.000 1.076 260 V CB -0.899 30.839 31.823 -0.141 0.000 0.725 260 V HN -0.019 nan 8.190 nan 0.000 0.467 261 L N -0.604 120.573 121.223 -0.078 0.000 2.375 261 L HA 0.247 4.587 4.340 -0.000 0.000 0.215 261 L C 1.772 178.661 176.870 0.031 0.000 1.108 261 L CA 0.975 55.825 54.840 0.016 0.000 0.830 261 L CB -0.576 41.517 42.059 0.056 0.000 0.959 261 L HN 0.311 nan 8.230 nan 0.000 0.457 262 K N -2.059 118.279 120.400 -0.103 0.000 3.587 262 K HA -0.256 4.064 4.320 -0.000 0.000 0.294 262 K C -0.493 175.761 176.600 -0.576 0.000 1.279 262 K CA 1.215 57.308 56.287 -0.322 0.000 1.004 262 K CB -0.832 31.447 32.500 -0.368 0.000 1.276 262 K HN 0.302 nan 8.250 nan 0.000 0.459 263 Y N -0.738 119.582 120.300 0.034 0.000 2.974 263 Y HA 0.314 4.864 4.550 -0.000 0.000 0.310 263 Y C 0.701 176.661 175.900 0.099 0.000 1.526 263 Y CA -0.094 58.048 58.100 0.069 0.000 1.087 263 Y CB 0.657 39.159 38.460 0.070 0.000 1.404 263 Y HN 0.016 nan 8.280 nan 0.000 0.491 264 T N -1.892 112.859 114.554 0.328 0.000 2.929 264 T HA 0.362 4.712 4.350 -0.000 0.000 0.284 264 T C -2.436 172.400 174.700 0.227 0.000 1.014 264 T CA -2.184 60.054 62.100 0.230 0.000 1.051 264 T CB 1.801 70.789 68.868 0.199 0.000 1.028 264 T HN 0.201 nan 8.240 nan 0.000 0.485 265 P HA -0.163 nan 4.420 nan 0.000 0.216 265 P C 1.427 178.958 177.300 0.385 0.000 1.150 265 P CA 1.032 64.255 63.100 0.205 0.000 0.837 265 P CB -0.144 31.603 31.700 0.079 0.000 0.786 266 H N 1.111 120.397 119.070 0.360 0.000 2.290 266 H HA -0.165 4.391 4.556 -0.000 0.000 0.298 266 H C 1.847 177.429 175.328 0.424 0.000 1.087 266 H CA 2.179 58.568 56.048 0.569 0.000 1.291 266 H CB -0.320 29.713 29.762 0.451 0.000 1.369 266 H HN 0.213 nan 8.280 nan 0.000 0.492 267 Q N 0.168 120.230 119.800 0.436 0.000 2.224 267 Q HA -0.084 4.256 4.340 -0.000 0.000 0.203 267 Q C 2.501 178.553 176.000 0.086 0.000 0.970 267 Q CA 1.077 57.044 55.803 0.274 0.000 0.865 267 Q CB -0.345 28.524 28.738 0.218 0.000 0.922 267 Q HN 0.452 nan 8.270 nan 0.000 0.445 268 L N 0.024 121.296 121.223 0.081 0.000 2.141 268 L HA -0.126 4.214 4.340 -0.000 0.000 0.209 268 L C 2.281 179.115 176.870 -0.060 0.000 1.094 268 L CA 0.518 55.356 54.840 -0.002 0.000 0.763 268 L CB -0.225 41.865 42.059 0.050 0.000 0.908 268 L HN 0.251 nan 8.230 nan 0.000 0.437 269 L N -1.233 119.923 121.223 -0.112 0.000 2.168 269 L HA 0.004 4.343 4.340 -0.000 0.000 0.203 269 L C 1.515 178.108 176.870 -0.460 0.000 1.078 269 L CA 1.578 56.192 54.840 -0.377 0.000 0.780 269 L CB -0.189 41.418 42.059 -0.753 0.000 0.939 269 L HN -0.014 nan 8.230 nan 0.000 0.451 270 F N 0.813 120.625 119.950 -0.231 0.000 2.645 270 F HA 0.522 5.049 4.527 -0.000 0.000 0.300 270 F C 1.081 176.847 175.800 -0.055 0.000 1.115 270 F CA 0.190 58.090 58.000 -0.167 0.000 1.355 270 F CB -0.466 38.359 39.000 -0.293 0.000 1.026 270 F HN 0.143 nan 8.300 nan 0.000 0.536 271 G N 0.578 109.405 108.800 0.044 0.000 2.999 271 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.686 271 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.686 271 G C 0.562 175.476 174.900 0.023 0.000 1.057 271 G CA -0.488 44.626 45.100 0.023 0.000 0.784 271 G HN 0.245 nan 8.290 nan 0.000 0.575 272 I N 0.874 121.400 120.570 -0.072 0.000 2.142 272 I HA -0.033 4.137 4.170 -0.000 0.000 0.240 272 I C 1.062 177.166 176.117 -0.022 0.000 1.078 272 I CA 1.208 62.420 61.300 -0.146 0.000 1.343 272 I CB -0.120 37.653 38.000 -0.378 0.000 1.046 272 I HN 0.397 nan 8.210 nan 0.000 0.405 273 D N 1.538 121.935 120.400 -0.005 0.000 2.479 273 D HA 0.358 4.998 4.640 -0.000 0.000 0.218 273 D C -0.523 175.807 176.300 0.050 0.000 1.131 273 D CA 0.264 54.284 54.000 0.034 0.000 0.916 273 D CB 1.059 41.876 40.800 0.028 0.000 1.022 273 D HN -0.030 nan 8.370 nan 0.000 0.515 274 S N 1.827 117.574 115.700 0.078 0.000 2.579 274 S HA 0.239 4.709 4.470 -0.000 0.000 0.272 274 S C -0.702 173.957 174.600 0.099 0.000 1.141 274 S CA -0.856 57.400 58.200 0.092 0.000 0.843 274 S CB 1.225 64.501 63.200 0.126 0.000 1.122 274 S HN 0.181 nan 8.310 nan 0.000 0.468 275 N N 2.626 121.375 118.700 0.081 0.000 2.399 275 N HA 0.033 4.773 4.740 -0.000 0.000 0.284 275 N C -0.235 175.319 175.510 0.072 0.000 1.283 275 N CA 0.577 53.666 53.050 0.064 0.000 0.972 275 N CB 0.118 38.630 38.487 0.041 0.000 1.328 275 N HN 0.602 nan 8.380 nan 0.000 0.486 276 T N 3.770 118.382 114.554 0.096 0.000 2.916 276 T HA 0.205 4.555 4.350 -0.000 0.000 0.303 276 T C -2.073 172.626 174.700 -0.002 0.000 1.025 276 T CA -1.039 61.138 62.100 0.129 0.000 1.142 276 T CB 0.452 69.445 68.868 0.208 0.000 0.947 276 T HN 0.339 nan 8.240 nan 0.000 0.544 277 P HA 0.395 nan 4.420 nan 0.000 0.218 277 P C -1.147 175.646 177.300 -0.844 0.000 1.826 277 P CA -0.200 62.615 63.100 -0.475 0.000 0.946 277 P CB -0.531 30.832 31.700 -0.561 0.000 1.728 278 F N -0.758 119.149 119.950 -0.073 0.000 2.601 278 F HA 0.600 5.127 4.527 -0.000 0.000 0.309 278 F C 1.114 176.891 175.800 -0.038 0.000 1.089 278 F CA -1.003 56.957 58.000 -0.067 0.000 0.940 278 F CB 1.395 40.342 39.000 -0.088 0.000 1.273 278 F HN -0.147 nan 8.300 nan 0.000 0.450 279 A N 1.118 124.031 122.820 0.155 0.000 1.963 279 A HA 0.173 4.493 4.320 -0.000 0.000 0.207 279 A C 0.349 177.977 177.584 0.073 0.000 1.243 279 A CA 0.552 52.639 52.037 0.083 0.000 0.728 279 A CB 0.002 19.029 19.000 0.045 0.000 0.895 279 A HN 0.547 nan 8.150 nan 0.000 0.467 280 N N 0.427 119.173 118.700 0.076 0.000 2.623 280 N HA 0.200 4.940 4.740 -0.000 0.000 0.256 280 N C 0.278 175.800 175.510 0.020 0.000 1.045 280 N CA -0.384 52.690 53.050 0.041 0.000 0.863 280 N CB 0.968 39.471 38.487 0.028 0.000 1.182 280 N HN 0.100 nan 8.380 nan 0.000 0.523 281 Q N 0.769 120.572 119.800 0.005 0.000 2.297 281 Q HA -0.124 4.216 4.340 -0.000 0.000 0.208 281 Q C 0.467 176.453 176.000 -0.024 0.000 0.981 281 Q CA 1.079 56.860 55.803 -0.038 0.000 0.876 281 Q CB 0.141 28.864 28.738 -0.026 0.000 0.921 281 Q HN 0.646 nan 8.270 nan 0.000 0.446 282 D N 0.229 120.626 120.400 -0.006 0.000 2.144 282 D HA -0.100 4.540 4.640 -0.000 0.000 0.199 282 D C 1.558 177.854 176.300 -0.005 0.000 0.984 282 D CA 2.084 56.085 54.000 0.002 0.000 0.834 282 D CB 0.303 41.103 40.800 0.002 0.000 0.955 282 D HN 0.494 nan 8.370 nan 0.000 0.465 283 T N -3.082 111.465 114.554 -0.012 0.000 3.016 283 T HA 0.200 4.550 4.350 -0.000 0.000 0.271 283 T C 1.351 176.039 174.700 -0.020 0.000 0.968 283 T CA -0.214 61.878 62.100 -0.014 0.000 0.891 283 T CB 0.449 69.316 68.868 -0.001 0.000 1.149 283 T HN 0.120 nan 8.240 nan 0.000 0.524 284 L N 1.786 122.991 121.223 -0.031 0.000 4.001 284 L HA -0.219 4.121 4.340 -0.000 0.000 0.413 284 L C -0.615 176.328 176.870 0.121 0.000 1.185 284 L CA 0.848 55.680 54.840 -0.012 0.000 0.963 284 L CB -2.020 39.955 42.059 -0.141 0.000 1.976 284 L HN 0.397 nan 8.230 nan 0.000 0.939 285 D N -1.825 118.624 120.400 0.081 0.000 2.835 285 D HA -0.146 4.493 4.640 -0.000 0.000 0.230 285 D C -0.325 175.999 176.300 0.041 0.000 1.130 285 D CA 0.755 54.794 54.000 0.066 0.000 0.738 285 D CB -0.828 40.023 40.800 0.085 0.000 1.090 285 D HN 0.136 nan 8.370 nan 0.000 0.433 286 L N 0.268 121.505 121.223 0.024 0.000 2.295 286 L HA 0.462 4.802 4.340 -0.000 0.000 0.285 286 L C 1.791 178.663 176.870 0.004 0.000 1.035 286 L CA 0.219 55.064 54.840 0.008 0.000 0.806 286 L CB 1.642 43.699 42.059 -0.004 0.000 1.214 286 L HN 0.057 nan 8.230 nan 0.000 0.426 287 T N 2.455 117.010 114.554 0.002 0.000 3.056 287 T HA 0.237 4.587 4.350 -0.000 0.000 0.241 287 T C 0.989 175.688 174.700 -0.002 0.000 1.006 287 T CA 0.194 62.294 62.100 0.001 0.000 1.115 287 T CB 0.224 69.094 68.868 0.002 0.000 0.939 287 T HN 0.468 nan 8.240 nan 0.000 0.462 288 R N 1.627 122.125 120.500 -0.003 0.000 2.560 288 R HA 0.315 4.655 4.340 -0.000 0.000 0.270 288 R C 1.403 177.699 176.300 -0.006 0.000 1.074 288 R CA 0.044 56.142 56.100 -0.004 0.000 1.140 288 R CB 0.640 30.937 30.300 -0.004 0.000 1.073 288 R HN 0.424 nan 8.270 nan 0.000 0.527 289 E N 0.894 121.091 120.200 -0.005 0.000 2.285 289 E HA -0.147 4.203 4.350 -0.000 0.000 0.194 289 E C 0.684 177.279 176.600 -0.008 0.000 0.997 289 E CA 1.226 57.622 56.400 -0.007 0.000 0.845 289 E CB -0.105 29.592 29.700 -0.005 0.000 0.782 289 E HN 0.647 nan 8.360 nan 0.000 0.491 290 E N 1.296 121.492 120.200 -0.006 0.000 2.077 290 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 290 E C 1.959 178.551 176.600 -0.012 0.000 0.989 290 E CA 1.494 57.891 56.400 -0.006 0.000 0.800 290 E CB -0.171 29.527 29.700 -0.003 0.000 0.746 290 E HN 0.460 nan 8.360 nan 0.000 0.452 291 E N 0.420 120.612 120.200 -0.014 0.000 2.072 291 E HA -0.143 4.207 4.350 -0.000 0.000 0.190 291 E C 1.989 178.574 176.600 -0.025 0.000 0.982 291 E CA 0.523 56.910 56.400 -0.020 0.000 0.803 291 E CB 0.037 29.726 29.700 -0.017 0.000 0.755 291 E HN 0.078 nan 8.360 nan 0.000 0.453 292 L N 0.953 122.164 121.223 -0.020 0.000 2.005 292 L HA -0.120 4.220 4.340 -0.000 0.000 0.207 292 L C 2.349 179.204 176.870 -0.026 0.000 1.072 292 L CA 1.621 56.448 54.840 -0.022 0.000 0.744 292 L CB -0.871 41.179 42.059 -0.015 0.000 0.895 292 L HN -0.025 nan 8.230 nan 0.000 0.433 293 S N -0.563 115.124 115.700 -0.021 0.000 2.419 293 S HA -0.175 4.295 4.470 -0.000 0.000 0.235 293 S C 1.979 176.560 174.600 -0.032 0.000 1.019 293 S CA 1.045 59.231 58.200 -0.023 0.000 0.982 293 S CB -0.318 62.872 63.200 -0.017 0.000 0.789 293 S HN 0.346 nan 8.310 nan 0.000 0.490 294 L N 0.591 121.793 121.223 -0.034 0.000 2.068 294 L HA -0.004 4.336 4.340 -0.000 0.000 0.204 294 L C 2.277 179.110 176.870 -0.063 0.000 1.076 294 L CA 0.930 55.743 54.840 -0.045 0.000 0.753 294 L CB -0.283 41.752 42.059 -0.039 0.000 0.910 294 L HN 0.299 nan 8.230 nan 0.000 0.439 295 L N 0.082 121.267 121.223 -0.062 0.000 2.042 295 L HA -0.276 4.064 4.340 -0.000 0.000 0.210 295 L C 2.424 179.246 176.870 -0.081 0.000 1.076 295 L CA 1.995 56.787 54.840 -0.080 0.000 0.749 295 L CB -0.679 41.339 42.059 -0.068 0.000 0.893 295 L HN 0.339 nan 8.230 nan 0.000 0.432 296 Q N 0.309 120.074 119.800 -0.057 0.000 1.956 296 Q HA -0.314 4.026 4.340 -0.000 0.000 0.208 296 Q C 2.293 178.255 176.000 -0.063 0.000 0.998 296 Q CA 2.574 58.347 55.803 -0.049 0.000 0.855 296 Q CB -0.631 28.087 28.738 -0.033 0.000 0.928 296 Q HN 0.651 nan 8.270 nan 0.000 0.418 297 E N -0.589 119.574 120.200 -0.061 0.000 2.114 297 E HA -0.244 4.106 4.350 -0.000 0.000 0.199 297 E C 1.957 178.498 176.600 -0.098 0.000 1.008 297 E CA 1.790 58.149 56.400 -0.069 0.000 0.810 297 E CB -0.297 29.366 29.700 -0.062 0.000 0.739 297 E HN 0.549 nan 8.360 nan 0.000 0.456 298 I N -0.017 120.483 120.570 -0.117 0.000 2.163 298 I HA -0.268 3.902 4.170 -0.000 0.000 0.240 298 I C 2.756 178.760 176.117 -0.188 0.000 1.081 298 I CA 1.081 62.284 61.300 -0.162 0.000 1.353 298 I CB -0.350 37.547 38.000 -0.172 0.000 1.054 298 I HN 0.076 nan 8.210 nan 0.000 0.407 299 R N 0.450 120.846 120.500 -0.175 0.000 2.103 299 R HA -0.201 4.139 4.340 -0.000 0.000 0.242 299 R C 2.484 178.710 176.300 -0.125 0.000 1.142 299 R CA 2.426 58.410 56.100 -0.195 0.000 0.960 299 R CB -0.676 29.537 30.300 -0.145 0.000 0.858 299 R HN 0.572 nan 8.270 nan 0.000 0.439 300 T N -2.359 112.145 114.554 -0.083 0.000 2.770 300 T HA -0.010 4.340 4.350 -0.000 0.000 0.263 300 T C 1.971 176.632 174.700 -0.064 0.000 1.039 300 T CA 1.409 63.480 62.100 -0.048 0.000 1.142 300 T CB -0.141 68.707 68.868 -0.034 0.000 0.868 300 T HN 0.048 nan 8.240 nan 0.000 0.435 301 S N 1.041 116.681 115.700 -0.099 0.000 2.527 301 S HA 0.331 4.801 4.470 -0.000 0.000 0.222 301 S C 1.793 176.289 174.600 -0.173 0.000 0.985 301 S CA -0.108 58.027 58.200 -0.109 0.000 0.921 301 S CB -0.429 62.708 63.200 -0.105 0.000 0.772 301 S HN 0.330 nan 8.310 nan 0.000 0.529 302 L N -0.118 120.948 121.223 -0.263 0.000 2.042 302 L HA -0.081 4.259 4.340 -0.000 0.000 0.210 302 L C 0.090 176.556 176.870 -0.673 0.000 1.076 302 L CA 1.424 55.946 54.840 -0.530 0.000 0.749 302 L CB 0.056 41.695 42.059 -0.700 0.000 0.893 302 L HN 0.301 nan 8.230 nan 0.000 0.432 303 Y N 0.000 120.259 120.300 -0.068 0.000 2.660 303 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 303 Y CA 0.000 58.070 58.100 -0.050 0.000 1.940 303 Y CB 0.000 38.433 38.460 -0.044 0.000 1.050 303 Y HN 0.000 nan 8.280 nan 0.000 0.758