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_D DATA FIRST_RESID 119 DATA SEQUENCE QKPFDKFFMD YIGPLPPSQG YLYVLVVVDG MTGFTWLYPT KAPSTSATVK DATA SEQUENCE SLNVLTSIAI PRVIHSDQGA AFTSSTFAEW AKERGIHLEF SXXXXXXXXX DATA SEQUENCE XVERKNSDMK 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 0.000 176.000 176.000 0.001 0.000 1.003 119 Q CA 0.000 55.799 55.803 -0.007 0.000 1.022 119 Q CB 0.000 28.739 28.738 0.002 0.000 1.108 120 K N 0.398 120.801 120.400 0.005 0.000 2.533 120 K HA 0.704 5.024 4.320 -0.000 0.000 0.272 120 K C -3.025 173.605 176.600 0.051 0.000 0.985 120 K CA -2.064 54.235 56.287 0.021 0.000 0.876 120 K CB 1.951 34.457 32.500 0.011 0.000 1.452 120 K HN 0.188 nan 8.250 nan 0.000 0.439 121 P HA 0.073 nan 4.420 nan 0.000 0.265 121 P C -0.763 176.735 177.300 0.330 0.000 1.193 121 P CA 0.286 63.493 63.100 0.178 0.000 0.765 121 P CB -0.128 31.697 31.700 0.209 0.000 0.823 122 F N -0.326 119.643 119.950 0.032 0.000 2.746 122 F HA -0.220 4.307 4.527 -0.000 0.000 0.315 122 F C 1.309 176.921 175.800 -0.313 0.000 0.666 122 F CA 0.701 58.615 58.000 -0.142 0.000 1.381 122 F CB -1.951 37.003 39.000 -0.077 0.000 1.739 122 F HN 0.325 nan 8.300 nan 0.000 0.322 123 D N 0.473 120.809 120.400 -0.107 0.000 2.149 123 D HA -0.014 4.626 4.640 -0.000 0.000 0.201 123 D C 1.002 177.139 176.300 -0.272 0.000 0.972 123 D CA 1.403 55.312 54.000 -0.151 0.000 0.835 123 D CB 0.220 40.968 40.800 -0.086 0.000 0.966 123 D HN 0.364 nan 8.370 nan 0.000 0.476 124 K N -0.212 119.982 120.400 -0.344 0.000 2.565 124 K HA 0.203 4.523 4.320 -0.000 0.000 0.251 124 K C -1.665 174.701 176.600 -0.390 0.000 0.956 124 K CA -0.509 55.538 56.287 -0.399 0.000 0.809 124 K CB 1.170 33.465 32.500 -0.342 0.000 1.267 124 K HN -0.317 nan 8.250 nan 0.000 0.438 125 F N 3.237 122.991 119.950 -0.326 0.000 2.458 125 F HA 0.528 5.055 4.527 -0.000 0.000 0.330 125 F C -0.232 175.300 175.800 -0.447 0.000 1.082 125 F CA -0.982 56.848 58.000 -0.284 0.000 0.995 125 F CB 0.907 39.848 39.000 -0.099 0.000 1.170 125 F HN 0.288 nan 8.300 nan 0.000 0.478 126 F N 3.584 123.702 119.950 0.280 0.000 2.444 126 F HA 0.665 5.191 4.527 -0.000 0.000 0.342 126 F C 0.023 175.871 175.800 0.080 0.000 1.121 126 F CA -0.812 57.295 58.000 0.179 0.000 0.997 126 F CB 1.509 40.612 39.000 0.171 0.000 1.130 126 F HN 0.338 nan 8.300 nan 0.000 0.454 127 M N 1.489 121.155 119.600 0.110 0.000 2.433 127 M HA 0.784 5.264 4.480 -0.000 0.000 0.290 127 M C -2.259 173.949 176.300 -0.154 0.000 1.173 127 M CA -0.531 54.745 55.300 -0.040 0.000 0.905 127 M CB 2.761 35.303 32.600 -0.097 0.000 1.692 127 M HN 0.508 nan 8.290 nan 0.000 0.462 128 D N 0.893 121.276 120.400 -0.027 0.000 2.803 128 D HA 0.455 5.095 4.640 -0.000 0.000 0.218 128 D C -1.986 174.373 176.300 0.098 0.000 1.245 128 D CA -0.190 53.874 54.000 0.107 0.000 0.821 128 D CB 1.898 42.766 40.800 0.115 0.000 1.626 128 D HN 0.602 nan 8.370 nan 0.000 0.487 129 Y N 1.530 121.994 120.300 0.272 0.000 2.304 129 Y HA 0.419 4.969 4.550 -0.000 0.000 0.327 129 Y C 0.437 176.434 175.900 0.161 0.000 1.209 129 Y CA -0.257 57.962 58.100 0.198 0.000 1.299 129 Y CB 0.809 39.347 38.460 0.130 0.000 1.249 129 Y HN 0.259 nan 8.280 nan 0.000 0.519 130 I N 0.185 120.948 120.570 0.321 0.000 2.569 130 I HA 1.030 5.200 4.170 -0.000 0.000 0.296 130 I C 0.097 176.303 176.117 0.147 0.000 1.028 130 I CA -0.541 60.862 61.300 0.172 0.000 1.082 130 I CB 2.013 40.041 38.000 0.048 0.000 1.264 130 I HN 0.703 nan 8.210 nan 0.000 0.429 131 G N 4.481 113.305 108.800 0.041 0.000 2.331 131 G HA2 0.091 4.050 3.960 -0.000 0.000 0.402 131 G HA3 0.091 4.050 3.960 -0.000 0.000 0.402 131 G C -3.190 171.686 174.900 -0.039 0.000 1.275 131 G CA -0.737 44.268 45.100 -0.159 0.000 1.003 131 G HN 0.704 nan 8.290 nan 0.000 0.500 132 P HA 0.563 nan 4.420 nan 0.000 0.269 132 P C -0.433 176.612 177.300 -0.425 0.000 1.215 132 P CA -0.003 62.666 63.100 -0.717 0.000 0.780 132 P CB 0.777 32.248 31.700 -0.382 0.000 0.898 133 L N 2.095 123.056 121.223 -0.437 0.000 2.323 133 L HA 0.484 4.824 4.340 -0.000 0.000 0.265 133 L C -2.274 174.563 176.870 -0.054 0.000 1.012 133 L CA -2.681 51.975 54.840 -0.307 0.000 0.820 133 L CB 1.931 43.607 42.059 -0.639 0.000 1.334 133 L HN 0.245 nan 8.230 nan 0.000 0.427 134 P HA 0.066 nan 4.420 nan 0.000 0.261 134 P C -2.569 174.935 177.300 0.339 0.000 1.183 134 P CA -0.928 62.272 63.100 0.166 0.000 0.761 134 P CB -0.433 31.367 31.700 0.167 0.000 0.785 135 P HA 0.025 nan 4.420 nan 0.000 0.260 135 P C -0.056 177.298 177.300 0.090 0.000 1.185 135 P CA 0.712 63.904 63.100 0.155 0.000 0.763 135 P CB 0.280 32.015 31.700 0.060 0.000 0.776 136 S N 3.100 118.791 115.700 -0.014 0.000 2.659 136 S HA 0.170 4.640 4.470 -0.000 0.000 0.312 136 S C -0.156 174.260 174.600 -0.307 0.000 1.114 136 S CA -0.371 57.643 58.200 -0.309 0.000 1.063 136 S CB 0.043 62.655 63.200 -0.979 0.000 0.996 136 S HN 0.423 nan 8.310 nan 0.000 0.478 137 Q N 2.681 122.337 119.800 -0.240 0.000 2.395 137 Q HA -0.291 4.049 4.340 -0.000 0.000 0.326 137 Q C 1.120 176.982 176.000 -0.230 0.000 1.302 137 Q CA 0.995 56.654 55.803 -0.240 0.000 0.949 137 Q CB -1.663 26.865 28.738 -0.350 0.000 1.204 137 Q HN 1.371 nan 8.270 nan 0.000 0.444 138 G N -1.834 106.856 108.800 -0.184 0.000 2.417 138 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.233 138 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.233 138 G C -0.147 174.625 174.900 -0.213 0.000 1.103 138 G CA 0.242 45.203 45.100 -0.232 0.000 0.647 138 G HN 0.418 nan 8.290 nan 0.000 0.512 139 Y N 0.333 120.554 120.300 -0.131 0.000 2.425 139 Y HA 0.571 5.121 4.550 -0.000 0.000 0.331 139 Y C 1.599 177.668 175.900 0.283 0.000 1.157 139 Y CA 0.488 58.625 58.100 0.061 0.000 1.372 139 Y CB 0.907 39.379 38.460 0.021 0.000 1.253 139 Y HN 0.116 nan 8.280 nan 0.000 0.536 140 L N 1.786 123.305 121.223 0.493 0.000 3.017 140 L HA 0.253 4.593 4.340 -0.000 0.000 0.265 140 L C -0.949 175.883 176.870 -0.062 0.000 1.128 140 L CA -0.079 54.911 54.840 0.251 0.000 0.984 140 L CB 0.458 42.544 42.059 0.045 0.000 1.464 140 L HN 0.514 nan 8.230 nan 0.000 0.556 141 Y N -0.938 119.564 120.300 0.338 0.000 2.570 141 Y HA 0.659 5.209 4.550 -0.000 0.000 0.345 141 Y C -0.415 175.701 175.900 0.361 0.000 1.014 141 Y CA -1.156 57.093 58.100 0.248 0.000 1.063 141 Y CB 2.173 40.740 38.460 0.178 0.000 1.272 141 Y HN -0.484 nan 8.280 nan 0.000 0.477 142 V N 3.050 123.237 119.914 0.455 0.000 2.524 142 V HA 0.260 4.380 4.120 -0.000 0.000 0.297 142 V C -1.062 175.201 176.094 0.282 0.000 1.035 142 V CA -0.747 61.767 62.300 0.357 0.000 0.867 142 V CB 1.790 33.731 31.823 0.198 0.000 1.004 142 V HN 0.555 nan 8.190 nan 0.000 0.426 143 L N 6.819 128.151 121.223 0.182 0.000 2.360 143 L HA 0.487 4.827 4.340 -0.000 0.000 0.276 143 L C -0.248 176.635 176.870 0.021 0.000 1.121 143 L CA 0.621 55.361 54.840 -0.166 0.000 0.845 143 L CB 1.168 43.066 42.059 -0.268 0.000 1.143 143 L HN 0.458 nan 8.230 nan 0.000 0.452 144 V N 6.447 126.354 119.914 -0.013 0.000 2.370 144 V HA 0.439 4.559 4.120 -0.000 0.000 0.279 144 V C -0.276 175.851 176.094 0.055 0.000 1.029 144 V CA -0.580 61.739 62.300 0.031 0.000 0.870 144 V CB 1.552 33.390 31.823 0.024 0.000 0.984 144 V HN 0.548 nan 8.190 nan 0.000 0.451 145 V N 5.924 125.906 119.914 0.113 0.000 2.448 145 V HA 0.553 4.673 4.120 -0.000 0.000 0.295 145 V C -0.295 175.927 176.094 0.212 0.000 1.025 145 V CA -0.585 61.789 62.300 0.125 0.000 0.859 145 V CB 1.928 33.780 31.823 0.049 0.000 0.988 145 V HN 0.569 nan 8.190 nan 0.000 0.431 146 V N 3.298 123.338 119.914 0.211 0.000 2.540 146 V HA 0.377 4.497 4.120 -0.000 0.000 0.302 146 V C -0.499 175.810 176.094 0.358 0.000 1.035 146 V CA -0.651 61.798 62.300 0.250 0.000 0.873 146 V CB 2.152 34.112 31.823 0.229 0.000 0.992 146 V HN 1.001 nan 8.190 nan 0.000 0.428 147 D N 3.557 124.179 120.400 0.370 0.000 2.348 147 D HA 0.342 4.982 4.640 -0.000 0.000 0.253 147 D C 1.378 177.858 176.300 0.299 0.000 1.161 147 D CA 0.656 54.901 54.000 0.407 0.000 0.876 147 D CB 1.875 42.888 40.800 0.354 0.000 1.160 147 D HN 0.560 nan 8.370 nan 0.000 0.459 148 G N 3.748 112.678 108.800 0.217 0.000 2.529 148 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.219 148 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.219 148 G C 1.288 176.318 174.900 0.216 0.000 1.177 148 G CA 1.384 46.650 45.100 0.278 0.000 0.773 148 G HN 0.610 nan 8.290 nan 0.000 0.573 149 M N 1.305 120.983 119.600 0.130 0.000 2.099 149 M HA -0.021 4.459 4.480 -0.000 0.000 0.262 149 M C 2.528 178.888 176.300 0.100 0.000 1.067 149 M CA 2.774 58.132 55.300 0.097 0.000 1.124 149 M CB -0.380 32.260 32.600 0.067 0.000 1.353 149 M HN 0.259 nan 8.290 nan 0.000 0.410 150 T N -3.705 110.916 114.554 0.112 0.000 3.037 150 T HA 0.405 4.755 4.350 -0.000 0.000 0.251 150 T C 1.555 176.325 174.700 0.116 0.000 1.079 150 T CA 0.398 62.561 62.100 0.106 0.000 1.067 150 T CB -0.398 68.530 68.868 0.100 0.000 0.948 150 T HN 0.792 nan 8.240 nan 0.000 0.496 151 G N 1.258 110.134 108.800 0.128 0.000 2.166 151 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.260 151 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.260 151 G C -0.100 174.813 174.900 0.023 0.000 0.986 151 G CA 0.101 45.257 45.100 0.094 0.000 0.683 151 G HN 0.668 nan 8.290 nan 0.000 0.527 152 F N 2.337 122.201 119.950 -0.143 0.000 2.538 152 F HA 0.473 5.000 4.527 -0.000 0.000 0.371 152 F C 0.848 176.314 175.800 -0.556 0.000 1.087 152 F CA 0.887 58.659 58.000 -0.379 0.000 1.250 152 F CB 0.818 39.489 39.000 -0.548 0.000 1.110 152 F HN 0.024 nan 8.300 nan 0.000 0.570 153 T N 6.421 120.439 114.554 -0.894 0.000 2.779 153 T HA 0.231 4.581 4.350 -0.000 0.000 0.280 153 T C -0.844 173.453 174.700 -0.671 0.000 0.987 153 T CA -0.401 61.366 62.100 -0.555 0.000 0.966 153 T CB 0.588 69.252 68.868 -0.339 0.000 0.933 153 T HN 0.434 nan 8.240 nan 0.000 0.442 154 W N 3.771 124.987 121.300 -0.141 0.000 2.478 154 W HA 0.527 5.187 4.660 -0.000 0.000 0.318 154 W C -0.843 175.455 176.519 -0.369 0.000 1.062 154 W CA -0.974 56.211 57.345 -0.266 0.000 1.210 154 W CB 1.028 30.317 29.460 -0.286 0.000 1.325 154 W HN 0.352 nan 8.180 nan 0.000 0.496 155 L N 4.493 125.569 121.223 -0.244 0.000 2.316 155 L HA 0.362 4.702 4.340 -0.000 0.000 0.280 155 L C -1.171 175.538 176.870 -0.269 0.000 1.006 155 L CA -0.934 53.798 54.840 -0.180 0.000 0.836 155 L CB 0.606 42.610 42.059 -0.091 0.000 1.221 155 L HN 0.254 nan 8.230 nan 0.000 0.418 156 Y N 4.011 124.385 120.300 0.125 0.000 2.334 156 Y HA 0.422 4.972 4.550 -0.000 0.000 0.336 156 Y C -2.153 173.857 175.900 0.183 0.000 0.960 156 Y CA -2.888 55.290 58.100 0.129 0.000 1.164 156 Y CB 1.194 39.724 38.460 0.118 0.000 1.155 156 Y HN 0.371 nan 8.280 nan 0.000 0.478 157 P HA 0.238 nan 4.420 nan 0.000 0.284 157 P C -0.416 177.196 177.300 0.519 0.000 1.253 157 P CA -0.260 63.063 63.100 0.373 0.000 0.800 157 P CB 1.711 33.520 31.700 0.183 0.000 0.961 158 T N -1.328 113.639 114.554 0.689 0.000 2.883 158 T HA 0.443 4.793 4.350 -0.000 0.000 0.296 158 T C 0.732 175.774 174.700 0.570 0.000 1.117 158 T CA -0.777 61.705 62.100 0.636 0.000 1.006 158 T CB 1.907 71.047 68.868 0.452 0.000 1.191 158 T HN 0.132 nan 8.240 nan 0.000 0.508 159 K N 0.072 120.625 120.400 0.254 0.000 2.262 159 K HA 0.531 4.851 4.320 -0.000 0.000 0.200 159 K C 0.651 177.368 176.600 0.194 0.000 1.049 159 K CA 0.561 56.923 56.287 0.125 0.000 0.979 159 K CB 0.363 32.805 32.500 -0.097 0.000 0.773 159 K HN 0.787 nan 8.250 nan 0.000 0.474 160 A N 1.255 124.097 122.820 0.037 0.000 2.520 160 A HA 0.384 4.704 4.320 -0.000 0.000 0.298 160 A C -2.704 174.511 177.584 -0.615 0.000 1.051 160 A CA -1.400 50.468 52.037 -0.281 0.000 0.690 160 A CB 1.083 19.954 19.000 -0.214 0.000 1.281 160 A HN -0.139 nan 8.150 nan 0.000 0.402 161 P HA 0.128 nan 4.420 nan 0.000 0.225 161 P C -0.038 176.608 177.300 -1.091 0.000 1.768 161 P CA 0.312 62.404 63.100 -1.679 0.000 0.943 161 P CB -0.461 30.268 31.700 -1.618 0.000 1.936 162 S N -1.157 114.156 115.700 -0.646 0.000 2.690 162 S HA 0.351 4.821 4.470 -0.000 0.000 0.291 162 S C 1.383 175.816 174.600 -0.278 0.000 1.138 162 S CA -0.389 57.577 58.200 -0.390 0.000 1.013 162 S CB 0.591 63.639 63.200 -0.252 0.000 1.053 162 S HN 0.021 nan 8.310 nan 0.000 0.539 163 T N 1.678 116.088 114.554 -0.239 0.000 2.684 163 T HA -0.151 4.199 4.350 -0.000 0.000 0.267 163 T C 2.082 176.726 174.700 -0.093 0.000 1.036 163 T CA 1.973 63.973 62.100 -0.167 0.000 1.148 163 T CB -0.669 68.162 68.868 -0.062 0.000 0.863 163 T HN 0.703 nan 8.240 nan 0.000 0.436 164 S N 1.005 116.657 115.700 -0.081 0.000 2.359 164 S HA -0.188 4.282 4.470 -0.000 0.000 0.223 164 S C 2.376 176.947 174.600 -0.047 0.000 1.039 164 S CA 1.693 59.860 58.200 -0.055 0.000 1.042 164 S CB -0.622 62.549 63.200 -0.048 0.000 0.915 164 S HN 0.545 nan 8.310 nan 0.000 0.439 165 A N 0.212 123.015 122.820 -0.028 0.000 1.930 165 A HA -0.024 4.296 4.320 -0.000 0.000 0.217 165 A C 2.374 179.980 177.584 0.037 0.000 1.175 165 A CA 2.161 54.220 52.037 0.036 0.000 0.627 165 A CB -1.486 17.570 19.000 0.093 0.000 0.815 165 A HN 0.621 nan 8.150 nan 0.000 0.443 166 T N -0.085 114.489 114.554 0.034 0.000 2.652 166 T HA -0.145 4.205 4.350 -0.000 0.000 0.267 166 T C 1.899 176.514 174.700 -0.143 0.000 1.039 166 T CA 1.729 63.824 62.100 -0.008 0.000 1.153 166 T CB -0.576 68.253 68.868 -0.065 0.000 0.863 166 T HN 0.161 nan 8.240 nan 0.000 0.428 167 V N 1.865 121.637 119.914 -0.237 0.000 2.332 167 V HA -0.226 3.894 4.120 -0.000 0.000 0.248 167 V C 2.527 178.454 176.094 -0.279 0.000 1.055 167 V CA 1.843 63.823 62.300 -0.533 0.000 1.038 167 V CB -0.627 30.878 31.823 -0.531 0.000 0.651 167 V HN 0.469 nan 8.190 nan 0.000 0.450 168 K N 0.144 120.456 120.400 -0.147 0.000 2.063 168 K HA -0.191 4.129 4.320 -0.000 0.000 0.208 168 K C 2.292 178.809 176.600 -0.139 0.000 1.048 168 K CA 2.017 58.256 56.287 -0.079 0.000 0.928 168 K CB -0.178 32.307 32.500 -0.024 0.000 0.713 168 K HN 0.516 nan 8.250 nan 0.000 0.442 169 S N 1.265 116.827 115.700 -0.230 0.000 2.371 169 S HA -0.045 4.425 4.470 -0.000 0.000 0.224 169 S C 1.887 176.137 174.600 -0.583 0.000 1.029 169 S CA 0.952 58.814 58.200 -0.562 0.000 0.978 169 S CB -0.147 62.702 63.200 -0.585 0.000 0.833 169 S HN 0.268 nan 8.310 nan 0.000 0.466 170 L N 1.645 122.694 121.223 -0.291 0.000 2.291 170 L HA -0.010 4.330 4.340 -0.000 0.000 0.214 170 L C 2.040 178.968 176.870 0.098 0.000 1.120 170 L CA 0.473 55.266 54.840 -0.078 0.000 0.799 170 L CB -0.587 41.492 42.059 0.033 0.000 0.925 170 L HN 0.237 nan 8.230 nan 0.000 0.446 171 N N 0.014 118.754 118.700 0.067 0.000 2.120 171 N HA -0.143 4.597 4.740 -0.000 0.000 0.188 171 N C 1.922 177.473 175.510 0.068 0.000 1.024 171 N CA 1.159 54.301 53.050 0.153 0.000 0.852 171 N CB -0.362 38.205 38.487 0.133 0.000 1.003 171 N HN 0.073 nan 8.380 nan 0.000 0.424 172 V N 1.283 121.185 119.914 -0.020 0.000 2.295 172 V HA -0.179 3.940 4.120 -0.000 0.000 0.246 172 V C 2.346 178.451 176.094 0.018 0.000 1.049 172 V CA 1.114 63.413 62.300 -0.001 0.000 1.024 172 V CB -0.502 31.309 31.823 -0.020 0.000 0.648 172 V HN 0.198 nan 8.190 nan 0.000 0.447 173 L N 1.007 122.200 121.223 -0.050 0.000 2.027 173 L HA -0.122 4.218 4.340 -0.000 0.000 0.206 173 L C 2.606 179.523 176.870 0.077 0.000 1.074 173 L CA 2.733 57.538 54.840 -0.058 0.000 0.745 173 L CB -0.993 40.929 42.059 -0.227 0.000 0.898 173 L HN 0.582 nan 8.230 nan 0.000 0.433 174 T N -4.348 110.290 114.554 0.140 0.000 3.160 174 T HA -0.003 4.347 4.350 -0.000 0.000 0.257 174 T C 1.770 176.503 174.700 0.055 0.000 1.147 174 T CA 0.854 63.052 62.100 0.164 0.000 1.064 174 T CB -0.528 68.462 68.868 0.203 0.000 0.949 174 T HN 0.275 nan 8.240 nan 0.000 0.526 175 S N 1.267 116.994 115.700 0.044 0.000 2.423 175 S HA 0.036 4.506 4.470 -0.000 0.000 0.231 175 S C 1.809 176.386 174.600 -0.038 0.000 1.014 175 S CA 0.651 58.858 58.200 0.012 0.000 0.965 175 S CB -0.263 62.958 63.200 0.035 0.000 0.785 175 S HN 0.474 nan 8.310 nan 0.000 0.495 176 I N 0.896 121.425 120.570 -0.068 0.000 2.235 176 I HA 0.164 4.334 4.170 -0.000 0.000 0.241 176 I C 1.066 176.939 176.117 -0.407 0.000 1.085 176 I CA 0.722 61.896 61.300 -0.209 0.000 1.378 176 I CB -1.354 36.515 38.000 -0.218 0.000 1.076 176 I HN 0.210 nan 8.210 nan 0.000 0.415 177 A N 0.403 122.948 122.820 -0.458 0.000 2.605 177 A HA 0.565 4.885 4.320 -0.000 0.000 0.294 177 A C -0.957 176.561 177.584 -0.109 0.000 1.062 177 A CA -0.552 51.233 52.037 -0.420 0.000 0.682 177 A CB 1.118 19.631 19.000 -0.812 0.000 1.278 177 A HN -0.000 nan 8.150 nan 0.000 0.410 178 I N 2.853 123.370 120.570 -0.088 0.000 2.352 178 I HA 0.313 4.483 4.170 -0.000 0.000 0.290 178 I C -2.003 174.073 176.117 -0.068 0.000 1.036 178 I CA -1.876 59.393 61.300 -0.051 0.000 1.336 178 I CB 0.539 38.474 38.000 -0.108 0.000 1.407 178 I HN 0.394 nan 8.210 nan 0.000 0.497 179 P HA 0.292 nan 4.420 nan 0.000 0.275 179 P C 0.352 177.517 177.300 -0.226 0.000 1.227 179 P CA -0.411 62.487 63.100 -0.335 0.000 0.781 179 P CB 1.218 32.432 31.700 -0.810 0.000 0.906 180 R N 1.235 121.613 120.500 -0.202 0.000 2.075 180 R HA 0.064 4.404 4.340 -0.000 0.000 0.232 180 R C 0.446 176.676 176.300 -0.116 0.000 1.126 180 R CA 1.259 57.275 56.100 -0.141 0.000 0.963 180 R CB -0.278 29.949 30.300 -0.120 0.000 0.858 180 R HN 0.326 nan 8.270 nan 0.000 0.435 181 V N 0.913 120.732 119.914 -0.159 0.000 2.709 181 V HA 0.381 4.501 4.120 -0.000 0.000 0.308 181 V C -0.751 175.254 176.094 -0.147 0.000 1.062 181 V CA -0.797 61.447 62.300 -0.093 0.000 0.901 181 V CB 2.280 34.064 31.823 -0.065 0.000 1.003 181 V HN 0.075 nan 8.190 nan 0.000 0.425 182 I N 4.104 124.639 120.570 -0.059 0.000 2.433 182 I HA 0.462 4.632 4.170 -0.000 0.000 0.292 182 I C -0.539 175.581 176.117 0.005 0.000 1.001 182 I CA -0.564 60.735 61.300 -0.001 0.000 1.119 182 I CB 1.646 39.726 38.000 0.134 0.000 1.289 182 I HN 0.628 nan 8.210 nan 0.000 0.438 183 H N 5.842 124.850 119.070 -0.102 0.000 2.595 183 H HA 0.506 5.062 4.556 -0.000 0.000 0.313 183 H C -0.958 174.386 175.328 0.026 0.000 1.023 183 H CA -0.235 55.805 56.048 -0.012 0.000 1.218 183 H CB 1.572 31.397 29.762 0.106 0.000 1.403 183 H HN 0.783 nan 8.280 nan 0.000 0.477 184 S N 3.090 118.551 115.700 -0.400 0.000 2.745 184 S HA 0.329 4.799 4.470 -0.000 0.000 0.306 184 S C -0.290 174.175 174.600 -0.225 0.000 1.137 184 S CA -0.912 57.044 58.200 -0.406 0.000 0.900 184 S CB 2.145 64.848 63.200 -0.829 0.000 1.176 184 S HN 0.694 nan 8.310 nan 0.000 0.520 185 D N -0.330 120.050 120.400 -0.033 0.000 2.469 185 D HA 0.194 4.834 4.640 -0.000 0.000 0.278 185 D C 0.278 176.723 176.300 0.243 0.000 1.231 185 D CA -0.379 53.690 54.000 0.115 0.000 1.075 185 D CB 0.005 40.883 40.800 0.130 0.000 1.121 185 D HN 0.484 nan 8.370 nan 0.000 0.571 186 Q N -0.778 119.103 119.800 0.136 0.000 2.212 186 Q HA 0.245 4.585 4.340 -0.000 0.000 0.213 186 Q C 0.462 176.478 176.000 0.028 0.000 0.874 186 Q CA -0.270 55.539 55.803 0.009 0.000 0.965 186 Q CB 0.524 29.203 28.738 -0.098 0.000 1.074 186 Q HN 0.580 nan 8.270 nan 0.000 0.473 187 G N 0.066 108.947 108.800 0.136 0.000 2.630 187 G HA2 0.148 4.108 3.960 -0.000 0.000 0.236 187 G HA3 0.148 4.108 3.960 -0.000 0.000 0.236 187 G C 1.057 175.860 174.900 -0.162 0.000 1.248 187 G CA 0.331 45.424 45.100 -0.011 0.000 0.844 187 G HN 0.280 nan 8.290 nan 0.000 0.588 188 A N 1.937 124.621 122.820 -0.226 0.000 1.873 188 A HA 0.005 4.325 4.320 -0.000 0.000 0.218 188 A C 2.886 180.278 177.584 -0.320 0.000 1.193 188 A CA 2.954 54.852 52.037 -0.231 0.000 0.629 188 A CB -1.073 17.795 19.000 -0.220 0.000 0.826 188 A HN 1.653 nan 8.150 nan 0.000 0.447 189 A N -1.069 121.416 122.820 -0.559 0.000 1.940 189 A HA -0.154 4.166 4.320 -0.000 0.000 0.221 189 A C 1.814 178.986 177.584 -0.687 0.000 1.190 189 A CA 2.114 53.717 52.037 -0.724 0.000 0.647 189 A CB -0.831 17.552 19.000 -1.029 0.000 0.821 189 A HN 0.615 nan 8.150 nan 0.000 0.457 190 F N -0.434 119.389 119.950 -0.212 0.000 2.714 190 F HA 0.098 4.625 4.527 -0.000 0.000 0.294 190 F C 2.413 178.349 175.800 0.227 0.000 1.120 190 F CA 1.118 59.019 58.000 -0.165 0.000 1.398 190 F CB -0.727 38.281 39.000 0.015 0.000 1.120 190 F HN 0.273 nan 8.300 nan 0.000 0.589 191 T N -2.808 111.858 114.554 0.186 0.000 3.060 191 T HA 0.107 4.457 4.350 -0.000 0.000 0.249 191 T C 1.042 175.815 174.700 0.121 0.000 1.079 191 T CA 0.254 62.414 62.100 0.099 0.000 1.013 191 T CB -0.720 68.062 68.868 -0.142 0.000 0.975 191 T HN 0.143 nan 8.240 nan 0.000 0.518 192 S N 1.065 116.836 115.700 0.118 0.000 2.587 192 S HA 0.216 4.686 4.470 -0.000 0.000 0.260 192 S C 1.491 176.188 174.600 0.163 0.000 1.353 192 S CA -0.027 58.234 58.200 0.101 0.000 0.995 192 S CB 1.082 64.319 63.200 0.061 0.000 0.912 192 S HN 0.217 nan 8.310 nan 0.000 0.568 193 S N 0.544 116.313 115.700 0.114 0.000 2.428 193 S HA -0.061 4.409 4.470 -0.000 0.000 0.230 193 S C 1.696 176.378 174.600 0.137 0.000 1.014 193 S CA 1.407 59.675 58.200 0.113 0.000 0.957 193 S CB -1.155 62.089 63.200 0.073 0.000 0.784 193 S HN 0.854 nan 8.310 nan 0.000 0.499 194 T N 0.680 115.323 114.554 0.148 0.000 2.812 194 T HA 0.030 4.380 4.350 -0.000 0.000 0.264 194 T C 1.325 176.177 174.700 0.254 0.000 1.042 194 T CA 0.996 63.196 62.100 0.166 0.000 1.140 194 T CB -0.467 68.479 68.868 0.130 0.000 0.870 194 T HN 0.477 nan 8.240 nan 0.000 0.445 195 F N 1.929 121.961 119.950 0.137 0.000 2.325 195 F HA 0.265 4.792 4.527 -0.000 0.000 0.299 195 F C 2.366 178.331 175.800 0.275 0.000 1.090 195 F CA 0.371 58.494 58.000 0.205 0.000 1.392 195 F CB -0.343 38.755 39.000 0.164 0.000 1.053 195 F HN 0.135 nan 8.300 nan 0.000 0.521 196 A N -0.654 122.322 122.820 0.261 0.000 2.016 196 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 196 A C 2.000 179.625 177.584 0.069 0.000 1.162 196 A CA 1.521 53.648 52.037 0.150 0.000 0.662 196 A CB -0.534 18.574 19.000 0.181 0.000 0.812 196 A HN 0.357 nan 8.150 nan 0.000 0.450 197 E N -1.131 119.129 120.200 0.099 0.000 2.170 197 E HA -0.114 4.236 4.350 -0.000 0.000 0.191 197 E C 1.568 178.200 176.600 0.053 0.000 0.981 197 E CA 0.935 57.374 56.400 0.065 0.000 0.830 197 E CB -0.418 29.331 29.700 0.081 0.000 0.775 197 E HN 0.688 nan 8.360 nan 0.000 0.470 198 W N 0.934 122.170 121.300 -0.108 0.000 2.354 198 W HA -0.133 4.527 4.660 -0.000 0.000 0.315 198 W C 2.138 178.528 176.519 -0.216 0.000 1.206 198 W CA 2.718 59.972 57.345 -0.152 0.000 1.290 198 W CB -0.604 28.751 29.460 -0.175 0.000 1.152 198 W HN 0.110 nan 8.180 nan 0.000 0.489 199 A N 0.254 122.969 122.820 -0.175 0.000 1.930 199 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 199 A C 2.036 179.434 177.584 -0.310 0.000 1.175 199 A CA 1.898 53.717 52.037 -0.364 0.000 0.627 199 A CB -0.905 17.952 19.000 -0.237 0.000 0.815 199 A HN 0.398 nan 8.150 nan 0.000 0.443 200 K N -0.154 120.132 120.400 -0.190 0.000 2.057 200 K HA -0.165 4.155 4.320 -0.000 0.000 0.206 200 K C 1.889 178.389 176.600 -0.165 0.000 1.050 200 K CA 1.493 57.698 56.287 -0.136 0.000 0.935 200 K CB -0.165 32.293 32.500 -0.069 0.000 0.715 200 K HN 0.624 nan 8.250 nan 0.000 0.439 201 E N 0.400 120.479 120.200 -0.202 0.000 2.049 201 E HA -0.205 4.145 4.350 -0.000 0.000 0.198 201 E C 1.598 178.049 176.600 -0.247 0.000 1.007 201 E CA 1.436 57.713 56.400 -0.205 0.000 0.809 201 E CB -0.025 29.545 29.700 -0.217 0.000 0.749 201 E HN 0.335 nan 8.360 nan 0.000 0.450 202 R N 0.046 120.318 120.500 -0.379 0.000 2.363 202 R HA 0.122 4.462 4.340 -0.000 0.000 0.236 202 R C 0.802 176.941 176.300 -0.268 0.000 0.966 202 R CA 0.798 56.690 56.100 -0.346 0.000 1.100 202 R CB 0.043 30.063 30.300 -0.467 0.000 1.125 202 R HN 0.238 nan 8.270 nan 0.000 0.514 203 G N 1.684 110.352 108.800 -0.221 0.000 2.160 203 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.244 203 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.244 203 G C -0.040 174.777 174.900 -0.138 0.000 1.022 203 G CA 0.162 45.172 45.100 -0.150 0.000 0.741 203 G HN 0.407 nan 8.290 nan 0.000 0.508 204 I N 0.929 121.392 120.570 -0.178 0.000 2.353 204 I HA 0.284 4.454 4.170 -0.000 0.000 0.293 204 I C 0.812 176.884 176.117 -0.076 0.000 0.992 204 I CA -0.989 60.229 61.300 -0.136 0.000 1.268 204 I CB 1.131 39.025 38.000 -0.178 0.000 1.387 204 I HN 0.158 nan 8.210 nan 0.000 0.478 205 H N 7.246 126.242 119.070 -0.122 0.000 2.620 205 H HA 0.384 4.940 4.556 -0.000 0.000 0.313 205 H C -0.994 174.264 175.328 -0.116 0.000 1.075 205 H CA -0.513 55.471 56.048 -0.107 0.000 1.397 205 H CB 1.027 30.733 29.762 -0.095 0.000 1.446 205 H HN 0.480 nan 8.280 nan 0.000 0.493 206 L N 4.506 125.376 121.223 -0.588 0.000 2.312 206 L HA 0.268 4.608 4.340 -0.000 0.000 0.281 206 L C 0.345 176.742 176.870 -0.788 0.000 1.070 206 L CA -0.106 54.406 54.840 -0.547 0.000 0.805 206 L CB 1.159 42.949 42.059 -0.449 0.000 1.174 206 L HN 0.627 nan 8.230 nan 0.000 0.434 207 E N 2.893 122.762 120.200 -0.552 0.000 2.283 207 E HA 0.385 4.735 4.350 -0.000 0.000 0.258 207 E C -1.625 174.810 176.600 -0.275 0.000 0.893 207 E CA -0.603 55.643 56.400 -0.258 0.000 0.798 207 E CB 1.115 30.902 29.700 0.145 0.000 1.242 207 E HN 0.252 nan 8.360 nan 0.000 0.414 208 F N 1.598 121.600 119.950 0.088 0.000 2.399 208 F HA 0.358 4.885 4.527 -0.000 0.000 0.334 208 F C 1.156 177.010 175.800 0.089 0.000 1.097 208 F CA -0.586 57.424 58.000 0.016 0.000 1.076 208 F CB 1.512 40.536 39.000 0.041 0.000 1.162 208 F HN 0.276 nan 8.300 nan 0.000 0.495 221 E N 1.857 122.007 120.200 -0.083 0.000 2.268 221 E HA -0.241 4.109 4.350 -0.000 0.000 0.195 221 E C 1.842 178.422 176.600 -0.034 0.000 0.995 221 E CA 1.655 58.033 56.400 -0.037 0.000 0.836 221 E CB -0.080 29.633 29.700 0.020 0.000 0.763 221 E HN 0.515 nan 8.360 nan 0.000 0.491 222 R N 1.697 122.175 120.500 -0.036 0.000 2.075 222 R HA -0.058 4.282 4.340 -0.000 0.000 0.232 222 R C 2.383 178.661 176.300 -0.037 0.000 1.126 222 R CA 1.679 57.763 56.100 -0.028 0.000 0.963 222 R CB -0.259 30.029 30.300 -0.021 0.000 0.858 222 R HN 0.024 nan 8.270 nan 0.000 0.435 223 K N 0.286 120.653 120.400 -0.055 0.000 2.062 223 K HA -0.064 4.256 4.320 -0.000 0.000 0.205 223 K C 1.558 178.118 176.600 -0.066 0.000 1.051 223 K CA 1.759 58.013 56.287 -0.055 0.000 0.941 223 K CB -0.247 32.217 32.500 -0.060 0.000 0.719 223 K HN 0.326 nan 8.250 nan 0.000 0.440 224 N N 0.323 118.968 118.700 -0.092 0.000 2.120 224 N HA -0.153 4.587 4.740 -0.000 0.000 0.188 224 N C 1.797 177.287 175.510 -0.034 0.000 1.024 224 N CA 1.745 54.752 53.050 -0.072 0.000 0.852 224 N CB -0.010 38.425 38.487 -0.087 0.000 1.003 224 N HN 0.292 nan 8.380 nan 0.000 0.424 225 S N 0.219 115.902 115.700 -0.027 0.000 2.414 225 S HA -0.049 4.421 4.470 -0.000 0.000 0.227 225 S C 1.437 176.021 174.600 -0.028 0.000 1.022 225 S CA 0.791 58.981 58.200 -0.016 0.000 0.958 225 S CB -0.046 63.149 63.200 -0.007 0.000 0.797 225 S HN 0.122 nan 8.310 nan 0.000 0.493 226 D N 1.374 121.752 120.400 -0.037 0.000 2.149 226 D HA -0.069 4.571 4.640 -0.000 0.000 0.198 226 D C 1.782 178.042 176.300 -0.066 0.000 0.990 226 D CA 1.165 55.136 54.000 -0.048 0.000 0.839 226 D CB -0.305 40.467 40.800 -0.046 0.000 0.948 226 D HN 0.458 nan 8.370 nan 0.000 0.460 227 M N 0.176 119.737 119.600 -0.064 0.000 2.123 227 M HA -0.150 4.330 4.480 -0.000 0.000 0.263 227 M C 1.884 178.148 176.300 -0.060 0.000 1.069 227 M CA 1.340 56.595 55.300 -0.074 0.000 1.133 227 M CB 0.152 32.715 32.600 -0.062 0.000 1.356 227 M HN -0.189 nan 8.290 nan 0.000 0.415 228 K N -0.108 120.269 120.400 -0.038 0.000 2.020 228 K HA -0.201 4.119 4.320 -0.000 0.000 0.212 228 K C 2.007 178.583 176.600 -0.040 0.000 1.050 228 K CA 1.900 58.171 56.287 -0.026 0.000 0.929 228 K CB -0.272 32.227 32.500 -0.002 0.000 0.714 228 K HN 0.427 nan 8.250 nan 0.000 0.443 229 R N 0.732 121.208 120.500 -0.041 0.000 2.081 229 R HA -0.092 4.248 4.340 -0.000 0.000 0.235 229 R C 2.487 178.751 176.300 -0.060 0.000 1.131 229 R CA 1.016 57.088 56.100 -0.046 0.000 0.960 229 R CB -0.487 29.789 30.300 -0.040 0.000 0.856 229 R HN 0.235 nan 8.270 nan 0.000 0.436 230 L N 0.700 121.881 121.223 -0.070 0.000 2.042 230 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 230 L C 2.156 178.976 176.870 -0.084 0.000 1.076 230 L CA 1.085 55.875 54.840 -0.084 0.000 0.749 230 L CB -0.123 41.870 42.059 -0.109 0.000 0.893 230 L HN 0.181 nan 8.230 nan 0.000 0.432 231 L N -0.694 120.480 121.223 -0.082 0.000 2.023 231 L HA -0.168 4.172 4.340 -0.000 0.000 0.205 231 L C 2.528 179.339 176.870 -0.099 0.000 1.073 231 L CA 2.035 56.824 54.840 -0.084 0.000 0.745 231 L CB -0.995 41.019 42.059 -0.073 0.000 0.900 231 L HN 0.193 nan 8.230 nan 0.000 0.435 232 T N 0.135 114.631 114.554 -0.097 0.000 2.607 232 T HA -0.261 4.089 4.350 -0.000 0.000 0.267 232 T C 1.655 176.283 174.700 -0.121 0.000 1.049 232 T CA 2.126 64.153 62.100 -0.121 0.000 1.162 232 T CB -0.242 68.571 68.868 -0.090 0.000 0.863 232 T HN 0.384 nan 8.240 nan 0.000 0.424 233 K N 1.334 121.682 120.400 -0.087 0.000 2.439 233 K HA 0.153 4.473 4.320 -0.000 0.000 0.197 233 K C 1.924 178.485 176.600 -0.066 0.000 1.041 233 K CA 0.982 57.226 56.287 -0.073 0.000 0.970 233 K CB -0.516 31.950 32.500 -0.057 0.000 0.773 233 K HN 0.299 nan 8.250 nan 0.000 0.479 234 L N 0.259 121.439 121.223 -0.071 0.000 2.131 234 L HA 0.032 4.372 4.340 -0.000 0.000 0.206 234 L C 2.085 178.930 176.870 -0.042 0.000 1.087 234 L CA 0.821 55.630 54.840 -0.052 0.000 0.767 234 L CB -0.179 41.847 42.059 -0.054 0.000 0.917 234 L HN 0.197 nan 8.230 nan 0.000 0.441 235 L N -1.567 119.600 121.223 -0.094 0.000 2.209 235 L HA -0.078 4.262 4.340 -0.000 0.000 0.207 235 L C 2.356 179.136 176.870 -0.149 0.000 1.094 235 L CA 0.231 54.991 54.840 -0.133 0.000 0.790 235 L CB -0.265 41.577 42.059 -0.362 0.000 0.932 235 L HN 0.012 nan 8.230 nan 0.000 0.447 236 V N 0.336 120.161 119.914 -0.148 0.000 2.427 236 V HA -0.163 3.957 4.120 -0.000 0.000 0.248 236 V C 2.610 178.702 176.094 -0.003 0.000 1.051 236 V CA 1.858 64.106 62.300 -0.087 0.000 1.048 236 V CB -1.274 30.496 31.823 -0.089 0.000 0.666 236 V HN 0.558 nan 8.190 nan 0.000 0.456 237 G N 1.486 110.285 108.800 -0.003 0.000 2.501 237 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.220 237 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.220 237 G C 0.895 175.826 174.900 0.051 0.000 1.114 237 G CA 0.294 45.405 45.100 0.017 0.000 0.757 237 G HN 0.579 nan 8.290 nan 0.000 0.559 238 R N -0.146 120.413 120.500 0.098 0.000 2.443 238 R HA 0.266 4.606 4.340 -0.000 0.000 0.287 238 R C -2.773 173.682 176.300 0.259 0.000 1.425 238 R CA -1.858 54.328 56.100 0.143 0.000 1.300 238 R CB 1.529 31.912 30.300 0.139 0.000 1.129 238 R HN -0.003 nan 8.270 nan 0.000 0.577 239 P HA -0.038 nan 4.420 nan 0.000 0.226 239 P C 0.739 178.223 177.300 0.307 0.000 1.153 239 P CA 1.151 64.410 63.100 0.266 0.000 0.777 239 P CB 0.381 32.160 31.700 0.133 0.000 0.794 240 T N -5.769 108.882 114.554 0.162 0.000 3.058 240 T HA 0.305 4.655 4.350 -0.000 0.000 0.278 240 T C 1.199 175.864 174.700 -0.058 0.000 0.974 240 T CA -0.230 61.887 62.100 0.027 0.000 0.893 240 T CB 0.041 68.922 68.868 0.021 0.000 1.138 240 T HN -0.012 nan 8.240 nan 0.000 0.529 241 K N 0.482 120.884 120.400 0.003 0.000 2.380 241 K HA 0.218 4.538 4.320 -0.000 0.000 0.198 241 K C 1.757 178.352 176.600 -0.008 0.000 1.070 241 K CA 0.005 56.285 56.287 -0.012 0.000 1.040 241 K CB 0.174 32.694 32.500 0.033 0.000 0.903 241 K HN 0.539 nan 8.250 nan 0.000 0.549 242 W N 0.568 121.902 121.300 0.057 0.000 2.421 242 W HA -0.222 4.438 4.660 -0.000 0.000 0.270 242 W C 1.257 177.808 176.519 0.052 0.000 1.233 242 W CA 0.400 57.768 57.345 0.039 0.000 1.226 242 W CB -0.909 28.571 29.460 0.034 0.000 1.121 242 W HN 0.041 nan 8.180 nan 0.000 0.579 243 Y N 2.676 122.547 120.300 -0.714 0.000 2.200 243 Y HA -0.188 4.362 4.550 -0.000 0.000 0.290 243 Y C 2.026 177.784 175.900 -0.236 0.000 1.137 243 Y CA 2.437 60.174 58.100 -0.604 0.000 1.163 243 Y CB -0.737 37.248 38.460 -0.791 0.000 0.988 243 Y HN -0.225 nan 8.280 nan 0.000 0.518 244 D N -0.141 120.161 120.400 -0.163 0.000 2.224 244 D HA -0.065 4.575 4.640 -0.000 0.000 0.205 244 D C 1.605 177.826 176.300 -0.130 0.000 0.965 244 D CA 1.186 55.100 54.000 -0.144 0.000 0.852 244 D CB -0.033 40.747 40.800 -0.033 0.000 0.947 244 D HN 0.416 nan 8.370 nan 0.000 0.494 245 L N -0.001 121.179 121.223 -0.071 0.000 2.640 245 L HA 0.157 4.497 4.340 -0.000 0.000 0.230 245 L C 2.098 178.949 176.870 -0.031 0.000 1.123 245 L CA -0.143 54.678 54.840 -0.032 0.000 0.900 245 L CB 0.373 42.443 42.059 0.018 0.000 1.146 245 L HN 0.043 nan 8.230 nan 0.000 0.484 246 L N 1.290 122.482 121.223 -0.051 0.000 2.013 246 L HA -0.173 4.167 4.340 -0.000 0.000 0.212 246 L C -0.201 176.619 176.870 -0.082 0.000 1.073 246 L CA 2.266 57.085 54.840 -0.036 0.000 0.753 246 L CB -1.128 40.890 42.059 -0.068 0.000 0.890 246 L HN 0.233 nan 8.230 nan 0.000 0.432 247 P HA -0.134 nan 4.420 nan 0.000 0.216 247 P C 1.943 179.202 177.300 -0.068 0.000 1.150 247 P CA 1.074 64.120 63.100 -0.089 0.000 0.837 247 P CB 0.096 31.742 31.700 -0.090 0.000 0.786 248 V N -0.778 119.098 119.914 -0.064 0.000 2.453 248 V HA -0.171 3.949 4.120 -0.000 0.000 0.247 248 V C 2.438 178.492 176.094 -0.066 0.000 1.048 248 V CA 1.440 63.705 62.300 -0.058 0.000 1.049 248 V CB -1.057 30.737 31.823 -0.048 0.000 0.672 248 V HN -0.038 nan 8.190 nan 0.000 0.457 249 V N 0.018 119.896 119.914 -0.060 0.000 2.231 249 V HA -0.408 3.711 4.120 -0.000 0.000 0.248 249 V C 2.454 178.485 176.094 -0.105 0.000 1.054 249 V CA 2.699 64.958 62.300 -0.069 0.000 1.015 249 V CB -0.763 31.032 31.823 -0.046 0.000 0.638 249 V HN 0.643 nan 8.190 nan 0.000 0.444 250 Q N -0.755 118.973 119.800 -0.120 0.000 2.096 250 Q HA -0.230 4.110 4.340 -0.000 0.000 0.204 250 Q C 2.298 178.182 176.000 -0.193 0.000 0.982 250 Q CA 1.892 57.586 55.803 -0.182 0.000 0.850 250 Q CB -0.250 28.385 28.738 -0.173 0.000 0.901 250 Q HN 0.553 nan 8.270 nan 0.000 0.422 251 L N 0.022 121.173 121.223 -0.119 0.000 2.201 251 L HA -0.076 4.263 4.340 -0.000 0.000 0.212 251 L C 2.014 178.827 176.870 -0.095 0.000 1.105 251 L CA 1.746 56.536 54.840 -0.083 0.000 0.775 251 L CB -0.905 41.127 42.059 -0.046 0.000 0.913 251 L HN 0.412 nan 8.230 nan 0.000 0.440 252 A N -0.724 122.031 122.820 -0.108 0.000 1.903 252 A HA -0.115 4.205 4.320 -0.000 0.000 0.213 252 A C 2.190 179.717 177.584 -0.095 0.000 1.185 252 A CA 0.797 52.772 52.037 -0.103 0.000 0.628 252 A CB -0.206 18.737 19.000 -0.095 0.000 0.830 252 A HN 0.374 nan 8.150 nan 0.000 0.446 253 M N 0.153 119.675 119.600 -0.129 0.000 2.086 253 M HA -0.138 4.342 4.480 -0.000 0.000 0.261 253 M C 1.339 177.553 176.300 -0.144 0.000 1.067 253 M CA 1.302 56.518 55.300 -0.140 0.000 1.116 253 M CB -0.419 32.067 32.600 -0.190 0.000 1.348 253 M HN 0.365 nan 8.290 nan 0.000 0.407 254 N N 0.339 118.896 118.700 -0.238 0.000 2.494 254 N HA -0.021 4.719 4.740 -0.000 0.000 0.182 254 N C 0.115 175.642 175.510 0.029 0.000 1.076 254 N CA 0.721 53.618 53.050 -0.254 0.000 0.908 254 N CB -0.160 37.906 38.487 -0.701 0.000 0.967 254 N HN 0.389 nan 8.380 nan 0.000 0.449 255 N N 0.434 119.156 118.700 0.036 0.000 2.535 255 N HA 0.114 4.854 4.740 -0.000 0.000 0.294 255 N C -0.752 174.813 175.510 0.092 0.000 1.408 255 N CA 0.120 53.248 53.050 0.131 0.000 0.927 255 N CB 1.052 39.643 38.487 0.172 0.000 1.276 255 N HN -0.102 nan 8.380 nan 0.000 0.505 256 T N 0.446 115.064 114.554 0.106 0.000 2.848 256 T HA 0.151 4.501 4.350 -0.000 0.000 0.285 256 T C -0.602 174.214 174.700 0.194 0.000 0.995 256 T CA -0.457 61.726 62.100 0.139 0.000 0.970 256 T CB 1.551 70.491 68.868 0.120 0.000 0.976 256 T HN 0.151 nan 8.240 nan 0.000 0.441 257 Y N 3.180 123.529 120.300 0.081 0.000 2.721 257 Y HA 0.247 4.797 4.550 -0.000 0.000 0.329 257 Y C 0.596 176.452 175.900 -0.072 0.000 1.211 257 Y CA 0.336 58.451 58.100 0.025 0.000 1.512 257 Y CB 0.418 38.877 38.460 -0.002 0.000 1.249 257 Y HN 0.528 nan 8.280 nan 0.000 0.549 258 S N 8.150 123.380 115.700 -0.784 0.000 2.448 258 S HA 0.373 4.843 4.470 -0.000 0.000 0.320 258 S C -1.823 172.062 174.600 -1.193 0.000 1.071 258 S CA -1.727 55.849 58.200 -1.040 0.000 1.113 258 S CB 1.149 63.975 63.200 -0.623 0.000 0.972 258 S HN 0.637 nan 8.310 nan 0.000 0.465 259 P HA -0.108 nan 4.420 nan 0.000 0.218 259 P C 1.277 178.363 177.300 -0.356 0.000 1.146 259 P CA 0.745 63.567 63.100 -0.464 0.000 0.813 259 P CB 0.100 31.680 31.700 -0.199 0.000 0.778 260 V N -1.507 118.172 119.914 -0.391 0.000 2.591 260 V HA -0.135 3.985 4.120 -0.000 0.000 0.249 260 V C 2.045 178.024 176.094 -0.192 0.000 1.053 260 V CA 1.412 63.579 62.300 -0.222 0.000 1.068 260 V CB -0.839 30.885 31.823 -0.165 0.000 0.689 260 V HN 0.053 nan 8.190 nan 0.000 0.462 261 L N -0.723 120.337 121.223 -0.272 0.000 2.416 261 L HA 0.234 4.574 4.340 -0.000 0.000 0.216 261 L C 1.522 178.287 176.870 -0.175 0.000 1.098 261 L CA 0.810 55.561 54.840 -0.149 0.000 0.840 261 L CB -0.541 41.460 42.059 -0.097 0.000 0.981 261 L HN 0.322 nan 8.230 nan 0.000 0.462 262 K N -2.198 117.951 120.400 -0.419 0.000 3.529 262 K HA -0.254 4.066 4.320 -0.000 0.000 0.313 262 K C -0.570 175.641 176.600 -0.648 0.000 1.316 262 K CA 1.216 57.217 56.287 -0.477 0.000 0.988 262 K CB -2.031 30.200 32.500 -0.449 0.000 1.252 262 K HN 0.273 nan 8.250 nan 0.000 0.438 263 Y N -0.205 119.994 120.300 -0.168 0.000 2.677 263 Y HA 0.295 4.845 4.550 -0.000 0.000 0.334 263 Y C 0.785 176.661 175.900 -0.040 0.000 1.154 263 Y CA -0.560 57.548 58.100 0.015 0.000 1.070 263 Y CB 0.918 39.414 38.460 0.059 0.000 1.294 263 Y HN 0.047 nan 8.280 nan 0.000 0.475 264 T N -1.611 113.116 114.554 0.289 0.000 2.913 264 T HA 0.236 4.586 4.350 -0.000 0.000 0.297 264 T C -2.290 172.546 174.700 0.228 0.000 1.029 264 T CA -1.700 60.534 62.100 0.223 0.000 1.104 264 T CB 1.392 70.428 68.868 0.280 0.000 0.964 264 T HN 0.306 nan 8.240 nan 0.000 0.532 265 P HA -0.056 nan 4.420 nan 0.000 0.220 265 P C 1.186 178.740 177.300 0.422 0.000 1.148 265 P CA 1.023 64.252 63.100 0.214 0.000 0.803 265 P CB -0.110 31.638 31.700 0.081 0.000 0.782 266 H N 0.058 119.373 119.070 0.409 0.000 2.353 266 H HA -0.109 4.447 4.556 -0.000 0.000 0.300 266 H C 2.025 177.586 175.328 0.388 0.000 1.090 266 H CA 1.769 58.166 56.048 0.582 0.000 1.327 266 H CB -0.297 29.752 29.762 0.479 0.000 1.383 266 H HN 0.073 nan 8.280 nan 0.000 0.508 267 Q N -0.136 119.880 119.800 0.360 0.000 2.096 267 Q HA -0.143 4.197 4.340 -0.000 0.000 0.204 267 Q C 2.354 178.377 176.000 0.038 0.000 0.982 267 Q CA 1.728 57.642 55.803 0.185 0.000 0.850 267 Q CB 0.002 28.845 28.738 0.176 0.000 0.901 267 Q HN 0.534 nan 8.270 nan 0.000 0.422 268 L N -0.239 121.015 121.223 0.052 0.000 2.240 268 L HA -0.117 4.223 4.340 -0.000 0.000 0.211 268 L C 2.148 178.983 176.870 -0.058 0.000 1.106 268 L CA 0.158 54.988 54.840 -0.017 0.000 0.793 268 L CB -0.218 41.863 42.059 0.036 0.000 0.927 268 L HN 0.222 nan 8.230 nan 0.000 0.446 269 L N -0.785 120.369 121.223 -0.114 0.000 2.084 269 L HA 0.008 4.347 4.340 -0.000 0.000 0.202 269 L C 1.891 178.468 176.870 -0.488 0.000 1.074 269 L CA 1.814 56.430 54.840 -0.372 0.000 0.757 269 L CB -0.270 41.337 42.059 -0.753 0.000 0.918 269 L HN -0.003 nan 8.230 nan 0.000 0.444 270 F N 0.068 119.860 119.950 -0.264 0.000 2.754 270 F HA 0.524 5.051 4.527 -0.000 0.000 0.297 270 F C 1.040 176.757 175.800 -0.138 0.000 1.122 270 F CA 0.388 58.242 58.000 -0.242 0.000 1.400 270 F CB -0.012 38.732 39.000 -0.428 0.000 1.117 270 F HN 0.139 nan 8.300 nan 0.000 0.587 271 G N 0.178 108.990 108.800 0.020 0.000 2.931 271 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.675 271 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.675 271 G C 0.200 175.092 174.900 -0.013 0.000 1.339 271 G CA -0.892 44.204 45.100 -0.007 0.000 0.866 271 G HN 0.042 nan 8.290 nan 0.000 0.616 272 I N 0.540 121.053 120.570 -0.095 0.000 2.335 272 I HA -0.071 4.099 4.170 -0.000 0.000 0.251 272 I C 2.024 178.134 176.117 -0.012 0.000 1.129 272 I CA 1.967 63.192 61.300 -0.125 0.000 1.402 272 I CB 0.081 37.893 38.000 -0.313 0.000 1.069 272 I HN 0.555 nan 8.210 nan 0.000 0.424 273 D N -0.294 120.103 120.400 -0.006 0.000 2.388 273 D HA 0.066 4.706 4.640 -0.000 0.000 0.221 273 D C 0.700 177.012 176.300 0.021 0.000 1.133 273 D CA 0.021 54.030 54.000 0.015 0.000 0.831 273 D CB 0.077 40.882 40.800 0.008 0.000 0.962 273 D HN 0.236 nan 8.370 nan 0.000 0.502 274 S N -0.723 114.999 115.700 0.038 0.000 2.573 274 S HA 0.101 4.571 4.470 -0.000 0.000 0.277 274 S C 0.463 175.075 174.600 0.020 0.000 1.346 274 S CA -0.743 57.486 58.200 0.047 0.000 1.034 274 S CB 0.607 63.866 63.200 0.097 0.000 0.879 274 S HN 0.139 nan 8.310 nan 0.000 0.528 275 N N 0.811 119.506 118.700 -0.008 0.000 2.395 275 N HA 0.094 4.834 4.740 -0.000 0.000 0.246 275 N C -0.112 175.326 175.510 -0.119 0.000 1.246 275 N CA 0.548 53.562 53.050 -0.060 0.000 0.879 275 N CB 0.400 38.849 38.487 -0.064 0.000 1.098 275 N HN 0.746 nan 8.380 nan 0.000 0.444 276 T N 2.080 116.485 114.554 -0.248 0.000 2.794 276 T HA 0.205 4.555 4.350 -0.000 0.000 0.296 276 T C -1.880 172.438 174.700 -0.636 0.000 0.949 276 T CA -1.698 60.064 62.100 -0.564 0.000 1.101 276 T CB 0.609 69.039 68.868 -0.729 0.000 0.905 276 T HN 0.341 nan 8.240 nan 0.000 0.516 277 P HA 0.185 nan 4.420 nan 0.000 0.271 277 P C -0.661 176.540 177.300 -0.165 0.000 1.535 277 P CA 0.054 62.912 63.100 -0.403 0.000 0.820 277 P CB -0.954 30.478 31.700 -0.447 0.000 1.606 278 F N -4.885 115.010 119.950 -0.092 0.000 2.900 278 F HA 0.659 5.186 4.527 -0.000 0.000 0.321 278 F C 0.145 175.922 175.800 -0.039 0.000 1.160 278 F CA -1.209 56.754 58.000 -0.062 0.000 0.890 278 F CB -0.062 38.899 39.000 -0.065 0.000 1.334 278 F HN -0.310 nan 8.300 nan 0.000 0.459 279 A N 0.118 123.096 122.820 0.262 0.000 2.288 279 A HA 0.374 4.694 4.320 -0.000 0.000 0.216 279 A C -0.015 177.691 177.584 0.204 0.000 1.199 279 A CA 0.424 52.552 52.037 0.152 0.000 0.891 279 A CB -0.253 18.794 19.000 0.078 0.000 0.923 279 A HN 0.642 nan 8.150 nan 0.000 0.500 280 N N -0.296 118.580 118.700 0.294 0.000 2.454 280 N HA 0.165 4.905 4.740 -0.000 0.000 0.291 280 N C 0.062 175.605 175.510 0.056 0.000 1.079 280 N CA -0.333 52.813 53.050 0.159 0.000 0.893 280 N CB 1.620 40.135 38.487 0.048 0.000 1.512 280 N HN 0.206 nan 8.380 nan 0.000 0.497 281 Q N 1.899 121.761 119.800 0.103 0.000 2.226 281 Q HA -0.111 4.229 4.340 -0.000 0.000 0.204 281 Q C -0.070 175.797 176.000 -0.223 0.000 0.975 281 Q CA 1.799 57.560 55.803 -0.071 0.000 0.866 281 Q CB 0.331 29.154 28.738 0.140 0.000 0.915 281 Q HN 0.638 nan 8.270 nan 0.000 0.440 282 D N -1.279 119.048 120.400 -0.121 0.000 2.162 282 D HA -0.089 4.551 4.640 -0.000 0.000 0.205 282 D C 1.805 178.023 176.300 -0.136 0.000 0.964 282 D CA 1.751 55.686 54.000 -0.108 0.000 0.847 282 D CB 0.203 40.969 40.800 -0.055 0.000 0.988 282 D HN 0.386 nan 8.370 nan 0.000 0.480 283 T N -1.845 112.630 114.554 -0.131 0.000 3.054 283 T HA 0.072 4.422 4.350 -0.000 0.000 0.259 283 T C 1.313 175.909 174.700 -0.173 0.000 1.092 283 T CA -0.042 61.988 62.100 -0.117 0.000 1.121 283 T CB -0.122 68.706 68.868 -0.067 0.000 0.912 283 T HN 0.189 nan 8.240 nan 0.000 0.489 284 L N 1.265 122.309 121.223 -0.298 0.000 3.843 284 L HA -0.240 4.100 4.340 -0.000 0.000 0.411 284 L C -0.077 176.721 176.870 -0.120 0.000 1.205 284 L CA 0.643 55.252 54.840 -0.386 0.000 0.945 284 L CB -2.248 39.577 42.059 -0.390 0.000 1.929 284 L HN 0.332 nan 8.230 nan 0.000 0.934 285 D N -2.176 118.193 120.400 -0.053 0.000 3.077 285 D HA -0.185 4.455 4.640 -0.000 0.000 0.217 285 D C 0.186 176.474 176.300 -0.019 0.000 1.162 285 D CA 1.099 55.097 54.000 -0.003 0.000 0.943 285 D CB -0.538 40.289 40.800 0.044 0.000 1.122 285 D HN 0.208 nan 8.370 nan 0.000 0.413 286 L N 0.631 121.827 121.223 -0.045 0.000 2.416 286 L HA 0.282 4.622 4.340 -0.000 0.000 0.272 286 L C 2.094 178.946 176.870 -0.030 0.000 1.161 286 L CA 1.171 55.987 54.840 -0.040 0.000 0.845 286 L CB 0.930 42.956 42.059 -0.055 0.000 1.119 286 L HN 0.154 nan 8.230 nan 0.000 0.464 287 T N -0.985 113.556 114.554 -0.021 0.000 2.954 287 T HA 0.189 4.539 4.350 -0.000 0.000 0.252 287 T C 0.616 175.308 174.700 -0.014 0.000 0.983 287 T CA -0.464 61.627 62.100 -0.016 0.000 0.941 287 T CB 0.167 69.030 68.868 -0.010 0.000 1.141 287 T HN 0.502 nan 8.240 nan 0.000 0.500 288 R N 1.812 122.303 120.500 -0.015 0.000 2.536 288 R HA 0.500 4.840 4.340 -0.000 0.000 0.279 288 R C 0.979 177.271 176.300 -0.014 0.000 1.001 288 R CA -0.282 55.810 56.100 -0.012 0.000 1.027 288 R CB 0.986 31.280 30.300 -0.009 0.000 1.096 288 R HN 0.148 nan 8.270 nan 0.000 0.502 289 E N 0.764 120.957 120.200 -0.010 0.000 2.171 289 E HA -0.286 4.064 4.350 -0.000 0.000 0.197 289 E C 1.236 177.829 176.600 -0.011 0.000 0.997 289 E CA 1.849 58.242 56.400 -0.010 0.000 0.810 289 E CB -0.065 29.630 29.700 -0.007 0.000 0.738 289 E HN 0.801 nan 8.360 nan 0.000 0.467 290 E N 0.722 120.917 120.200 -0.009 0.000 2.190 290 E HA -0.052 4.298 4.350 -0.000 0.000 0.191 290 E C 1.663 178.256 176.600 -0.012 0.000 0.978 290 E CA 1.015 57.411 56.400 -0.006 0.000 0.839 290 E CB 0.012 29.713 29.700 0.001 0.000 0.787 290 E HN 0.500 nan 8.360 nan 0.000 0.473 291 E N -0.127 120.063 120.200 -0.017 0.000 2.072 291 E HA -0.123 4.227 4.350 -0.000 0.000 0.190 291 E C 1.701 178.281 176.600 -0.034 0.000 0.982 291 E CA 0.583 56.968 56.400 -0.026 0.000 0.803 291 E CB 0.006 29.689 29.700 -0.028 0.000 0.755 291 E HN 0.198 nan 8.360 nan 0.000 0.453 292 L N 1.158 122.362 121.223 -0.032 0.000 2.056 292 L HA -0.140 4.200 4.340 -0.000 0.000 0.207 292 L C 2.692 179.541 176.870 -0.034 0.000 1.078 292 L CA 1.928 56.746 54.840 -0.037 0.000 0.749 292 L CB -1.455 40.585 42.059 -0.032 0.000 0.901 292 L HN 0.166 nan 8.230 nan 0.000 0.433 293 S N -1.121 114.564 115.700 -0.026 0.000 2.406 293 S HA -0.143 4.327 4.470 -0.000 0.000 0.228 293 S C 2.075 176.660 174.600 -0.025 0.000 1.020 293 S CA 0.630 58.817 58.200 -0.023 0.000 0.965 293 S CB -0.560 62.631 63.200 -0.015 0.000 0.798 293 S HN 0.390 nan 8.310 nan 0.000 0.488 294 L N 0.316 121.524 121.223 -0.026 0.000 2.005 294 L HA -0.007 4.333 4.340 -0.000 0.000 0.207 294 L C 2.588 179.434 176.870 -0.041 0.000 1.072 294 L CA 1.639 56.462 54.840 -0.028 0.000 0.744 294 L CB -0.482 41.563 42.059 -0.023 0.000 0.895 294 L HN 0.418 nan 8.230 nan 0.000 0.433 295 L N -0.009 121.185 121.223 -0.050 0.000 1.989 295 L HA -0.296 4.044 4.340 -0.000 0.000 0.211 295 L C 2.597 179.434 176.870 -0.055 0.000 1.071 295 L CA 1.963 56.766 54.840 -0.063 0.000 0.749 295 L CB -1.060 40.952 42.059 -0.078 0.000 0.890 295 L HN 0.381 nan 8.230 nan 0.000 0.431 296 Q N 0.053 119.825 119.800 -0.046 0.000 2.112 296 Q HA -0.321 4.019 4.340 -0.000 0.000 0.206 296 Q C 2.209 178.189 176.000 -0.034 0.000 0.987 296 Q CA 2.481 58.261 55.803 -0.038 0.000 0.858 296 Q CB -0.270 28.448 28.738 -0.032 0.000 0.905 296 Q HN 0.818 nan 8.270 nan 0.000 0.420 297 E N -0.245 119.934 120.200 -0.036 0.000 2.072 297 E HA -0.146 4.204 4.350 -0.000 0.000 0.191 297 E C 2.202 178.772 176.600 -0.051 0.000 0.985 297 E CA 1.102 57.479 56.400 -0.039 0.000 0.801 297 E CB -0.143 29.535 29.700 -0.036 0.000 0.750 297 E HN 0.481 nan 8.360 nan 0.000 0.452 298 I N 0.423 120.958 120.570 -0.058 0.000 2.286 298 I HA -0.229 3.940 4.170 -0.000 0.000 0.248 298 I C 2.552 178.629 176.117 -0.068 0.000 1.115 298 I CA 0.992 62.247 61.300 -0.076 0.000 1.392 298 I CB -0.215 37.738 38.000 -0.079 0.000 1.065 298 I HN 0.043 nan 8.210 nan 0.000 0.418 299 R N 0.169 120.645 120.500 -0.040 0.000 2.236 299 R HA -0.063 4.277 4.340 -0.000 0.000 0.208 299 R C 2.286 178.591 176.300 0.008 0.000 1.036 299 R CA 1.638 57.735 56.100 -0.005 0.000 1.001 299 R CB -0.168 30.128 30.300 -0.006 0.000 0.896 299 R HN 0.524 nan 8.270 nan 0.000 0.464 300 T N -2.410 112.136 114.554 -0.015 0.000 3.010 300 T HA -0.031 4.319 4.350 -0.000 0.000 0.252 300 T C 2.030 176.717 174.700 -0.022 0.000 1.047 300 T CA 0.928 63.023 62.100 -0.008 0.000 1.140 300 T CB 0.019 68.879 68.868 -0.014 0.000 0.885 300 T HN 0.165 nan 8.240 nan 0.000 0.464 301 S N 1.372 117.038 115.700 -0.056 0.000 2.439 301 S HA 0.221 4.691 4.470 -0.000 0.000 0.224 301 S C 2.064 176.574 174.600 -0.150 0.000 1.029 301 S CA -0.018 58.133 58.200 -0.082 0.000 0.946 301 S CB -0.898 62.252 63.200 -0.083 0.000 0.797 301 S HN 0.376 nan 8.310 nan 0.000 0.504 302 L N -0.232 120.850 121.223 -0.235 0.000 1.990 302 L HA -0.081 4.259 4.340 -0.000 0.000 0.213 302 L C 0.559 176.981 176.870 -0.745 0.000 1.072 302 L CA 1.550 56.054 54.840 -0.561 0.000 0.755 302 L CB -0.180 41.450 42.059 -0.715 0.000 0.889 302 L HN 0.407 nan 8.230 nan 0.000 0.432 303 Y N 0.000 120.292 120.300 -0.013 0.000 2.660 303 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 303 Y CA 0.000 58.095 58.100 -0.008 0.000 1.940 303 Y CB 0.000 38.457 38.460 -0.005 0.000 1.050 303 Y HN 0.000 nan 8.280 nan 0.000 0.758