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 5p2p_1_A DATA FIRST_RESID 1 DATA SEQUENCE ALFQFRSMIK cAIPGSHPLM DFNNYGcYcG WGGSGTPVDE LDRccETHDN DATA SEQUENCE cYRDAKNLSG cXXXXXYPYT ESYSYScSNT EITcNSKNNA cEAFIcNcDR DATA SEQUENCE NAAIcFSKAP YNKEHKNLDT KKYc 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.529 177.584 -0.091 0.000 1.274 1 A CA 0.000 51.909 52.037 -0.213 0.000 0.836 1 A CB 0.000 18.883 19.000 -0.195 0.000 0.831 2 L N 0.388 121.725 121.223 0.190 0.000 2.081 2 L HA -0.132 4.214 4.340 0.010 0.000 0.212 2 L C 2.369 179.393 176.870 0.257 0.000 1.080 2 L CA 3.039 58.079 54.840 0.333 0.000 0.754 2 L CB -1.504 40.780 42.059 0.375 0.000 0.893 2 L HN 0.936 nan 8.230 nan 0.000 0.433 3 F N -1.360 118.682 119.950 0.154 0.000 2.234 3 F HA -0.116 4.415 4.527 0.007 0.000 0.299 3 F C 2.210 178.083 175.800 0.121 0.000 1.087 3 F CA 0.809 58.879 58.000 0.117 0.000 1.340 3 F CB -1.191 37.855 39.000 0.076 0.000 1.031 3 F HN 0.109 nan 8.300 nan 0.000 0.500 4 Q N -0.450 118.989 119.800 -0.601 0.000 2.172 4 Q HA -0.095 4.251 4.340 0.010 0.000 0.200 4 Q C 2.079 178.032 176.000 -0.078 0.000 0.964 4 Q CA 1.065 56.626 55.803 -0.404 0.000 0.855 4 Q CB -0.455 27.759 28.738 -0.873 0.000 0.918 4 Q HN 0.466 nan 8.270 nan 0.000 0.444 5 F N 2.009 121.891 119.950 -0.114 0.000 2.075 5 F HA -0.156 4.377 4.527 0.010 0.000 0.297 5 F C 2.283 178.085 175.800 0.004 0.000 1.113 5 F CA 1.408 59.398 58.000 -0.016 0.000 1.218 5 F CB -0.431 38.627 39.000 0.097 0.000 0.984 5 F HN -0.085 nan 8.300 nan 0.000 0.472 6 R N -0.170 120.365 120.500 0.058 0.000 2.119 6 R HA -0.182 4.164 4.340 0.010 0.000 0.246 6 R C 2.291 178.611 176.300 0.032 0.000 1.146 6 R CA 1.959 58.052 56.100 -0.011 0.000 0.962 6 R CB -0.495 29.856 30.300 0.085 0.000 0.863 6 R HN 0.284 nan 8.270 nan 0.000 0.442 7 S N 0.143 115.898 115.700 0.092 0.000 2.414 7 S HA -0.058 4.419 4.470 0.010 0.000 0.227 7 S C 1.710 176.386 174.600 0.127 0.000 1.022 7 S CA 0.844 59.128 58.200 0.141 0.000 0.958 7 S CB -0.010 63.344 63.200 0.257 0.000 0.797 7 S HN 0.339 nan 8.310 nan 0.000 0.493 8 M N 0.771 120.398 119.600 0.045 0.000 2.254 8 M HA 0.040 4.526 4.480 0.010 0.000 0.265 8 M C 1.602 177.916 176.300 0.023 0.000 1.066 8 M CA 1.268 56.574 55.300 0.010 0.000 1.123 8 M CB -0.208 32.339 32.600 -0.089 0.000 1.388 8 M HN 0.265 nan 8.290 nan 0.000 0.425 9 I N -0.103 120.457 120.570 -0.017 0.000 2.361 9 I HA -0.295 3.881 4.170 0.010 0.000 0.251 9 I C 2.247 178.392 176.117 0.046 0.000 1.133 9 I CA 0.864 62.155 61.300 -0.016 0.000 1.413 9 I CB -0.387 37.575 38.000 -0.063 0.000 1.073 9 I HN 0.172 nan 8.210 nan 0.000 0.424 10 K N 0.122 120.550 120.400 0.048 0.000 2.097 10 K HA -0.165 4.161 4.320 0.010 0.000 0.205 10 K C 2.273 178.901 176.600 0.048 0.000 1.050 10 K CA 1.301 57.612 56.287 0.040 0.000 0.938 10 K CB -0.859 31.668 32.500 0.044 0.000 0.718 10 K HN 0.423 nan 8.250 nan 0.000 0.442 11 c N 1.077 119.722 118.600 0.075 0.000 2.442 11 c HA -0.063 4.514 4.570 0.010 0.000 0.279 11 c C 2.803 176.924 174.090 0.053 0.000 1.237 11 c CA 1.544 57.922 56.329 0.082 0.000 1.722 11 c CB -0.958 41.636 42.510 0.139 0.000 2.056 11 c HN 0.510 nan 8.230 nan 0.000 0.469 12 A N 0.229 123.075 122.820 0.043 0.000 1.933 12 A HA 0.141 4.468 4.320 0.010 0.000 0.218 12 A C 1.161 178.765 177.584 0.033 0.000 1.175 12 A CA 1.641 53.695 52.037 0.027 0.000 0.628 12 A CB -0.512 18.492 19.000 0.006 0.000 0.814 12 A HN 0.725 nan 8.150 nan 0.000 0.444 13 I N -0.807 119.789 120.570 0.044 0.000 2.668 13 I HA 0.217 4.393 4.170 0.010 0.000 0.276 13 I C -2.195 173.928 176.117 0.010 0.000 1.139 13 I CA -1.740 59.586 61.300 0.044 0.000 1.133 13 I CB 1.751 39.812 38.000 0.102 0.000 1.327 13 I HN -0.025 nan 8.210 nan 0.000 0.520 14 P HA -0.190 nan 4.420 nan 0.000 0.218 14 P C 1.398 178.652 177.300 -0.077 0.000 1.152 14 P CA 1.285 64.370 63.100 -0.025 0.000 0.857 14 P CB 0.211 31.904 31.700 -0.011 0.000 0.787 15 G N -1.220 107.525 108.800 -0.091 0.000 3.518 15 G HA2 0.198 4.164 3.960 0.010 0.000 0.273 15 G HA3 0.198 4.164 3.960 0.010 0.000 0.273 15 G C 0.072 174.801 174.900 -0.286 0.000 1.199 15 G CA 0.003 45.007 45.100 -0.159 0.000 0.899 15 G HN 0.361 nan 8.290 nan 0.000 0.533 16 S N -0.654 114.879 115.700 -0.279 0.000 2.654 16 S HA 0.494 4.970 4.470 0.010 0.000 0.283 16 S C -0.340 173.957 174.600 -0.506 0.000 1.180 16 S CA -0.805 57.217 58.200 -0.296 0.000 1.021 16 S CB 1.356 64.539 63.200 -0.028 0.000 1.018 16 S HN 0.288 nan 8.310 nan 0.000 0.532 17 H N 1.320 120.328 119.070 -0.104 0.000 2.340 17 H HA 0.277 4.839 4.556 0.010 0.000 0.233 17 H C -2.162 173.111 175.328 -0.092 0.000 1.435 17 H CA -1.730 54.271 56.048 -0.077 0.000 1.389 17 H CB 0.492 30.202 29.762 -0.086 0.000 1.491 17 H HN 0.478 nan 8.280 nan 0.000 0.518 18 P HA -0.253 nan 4.420 nan 0.000 0.219 18 P C 1.733 179.092 177.300 0.098 0.000 1.158 18 P CA 1.196 64.388 63.100 0.154 0.000 0.895 18 P CB 0.446 32.234 31.700 0.147 0.000 0.792 19 L N -2.310 118.958 121.223 0.075 0.000 2.093 19 L HA -0.127 4.219 4.340 0.010 0.000 0.208 19 L C 2.595 179.489 176.870 0.041 0.000 1.085 19 L CA 1.321 56.203 54.840 0.069 0.000 0.755 19 L CB -0.718 41.381 42.059 0.066 0.000 0.904 19 L HN -0.031 nan 8.230 nan 0.000 0.435 20 M N -1.276 118.332 119.600 0.013 0.000 2.236 20 M HA -0.069 4.417 4.480 0.010 0.000 0.266 20 M C 1.496 177.756 176.300 -0.067 0.000 1.070 20 M CA 1.287 56.578 55.300 -0.016 0.000 1.137 20 M CB -0.888 31.693 32.600 -0.032 0.000 1.378 20 M HN 0.157 nan 8.290 nan 0.000 0.426 21 D N 0.488 120.757 120.400 -0.218 0.000 2.149 21 D HA -0.010 4.636 4.640 0.010 0.000 0.206 21 D C 1.876 177.887 176.300 -0.481 0.000 0.967 21 D CA 1.288 54.989 54.000 -0.499 0.000 0.848 21 D CB -0.227 39.940 40.800 -1.055 0.000 0.998 21 D HN 0.282 nan 8.370 nan 0.000 0.474 22 F N 0.597 120.512 119.950 -0.059 0.000 2.530 22 F HA 0.150 4.683 4.527 0.010 0.000 0.292 22 F C 1.166 176.954 175.800 -0.020 0.000 1.109 22 F CA -0.324 57.569 58.000 -0.178 0.000 1.450 22 F CB -0.593 38.145 39.000 -0.437 0.000 1.114 22 F HN -0.192 nan 8.300 nan 0.000 0.560 23 N N 0.842 119.650 118.700 0.179 0.000 2.525 23 N HA 0.008 4.754 4.740 0.010 0.000 0.271 23 N C -0.465 175.157 175.510 0.186 0.000 1.194 23 N CA 0.016 53.177 53.050 0.184 0.000 0.964 23 N CB 0.084 38.656 38.487 0.142 0.000 1.126 23 N HN 0.173 nan 8.380 nan 0.000 0.452 24 N N 1.108 119.921 118.700 0.189 0.000 2.708 24 N HA -0.281 4.465 4.740 0.010 0.000 0.255 24 N C -1.887 173.722 175.510 0.165 0.000 1.046 24 N CA 0.411 53.553 53.050 0.152 0.000 0.715 24 N CB -1.062 37.490 38.487 0.107 0.000 0.895 24 N HN 0.437 nan 8.380 nan 0.000 0.545 25 Y N 0.500 120.835 120.300 0.058 0.000 2.406 25 Y HA 0.587 5.143 4.550 0.011 0.000 0.340 25 Y C 0.760 176.674 175.900 0.023 0.000 0.975 25 Y CA 0.664 58.780 58.100 0.026 0.000 1.056 25 Y CB 1.174 39.647 38.460 0.022 0.000 1.210 25 Y HN 0.359 nan 8.280 nan 0.000 0.448 26 G N 2.626 111.271 108.800 -0.259 0.000 2.601 26 G HA2 -0.296 3.670 3.960 0.010 0.000 0.252 26 G HA3 -0.296 3.670 3.960 0.010 0.000 0.252 26 G C 0.621 175.490 174.900 -0.052 0.000 1.294 26 G CA -0.104 44.918 45.100 -0.130 0.000 0.912 26 G HN 0.942 nan 8.290 nan 0.000 0.574 27 c N -1.276 117.307 118.600 -0.028 0.000 2.590 27 c HA 0.361 4.937 4.570 0.010 0.000 0.272 27 c C 2.140 176.034 174.090 -0.327 0.000 1.338 27 c CA 1.402 57.630 56.329 -0.169 0.000 1.746 27 c CB -1.067 41.305 42.510 -0.229 0.000 2.020 27 c HN 0.506 nan 8.230 nan 0.000 0.531 28 Y N -0.609 119.737 120.300 0.076 0.000 2.535 28 Y HA 0.208 4.764 4.550 0.010 0.000 0.266 28 Y C 1.584 177.581 175.900 0.163 0.000 1.088 28 Y CA -0.165 57.999 58.100 0.105 0.000 1.285 28 Y CB -0.306 38.216 38.460 0.104 0.000 1.166 28 Y HN 0.118 nan 8.280 nan 0.000 0.525 29 c N 2.298 121.088 118.600 0.317 0.000 2.624 29 c HA 0.618 5.194 4.570 0.010 0.000 0.397 29 c C 1.077 175.329 174.090 0.270 0.000 1.331 29 c CA 0.090 56.606 56.329 0.311 0.000 1.716 29 c CB -1.330 41.360 42.510 0.300 0.000 2.452 29 c HN 0.742 nan 8.230 nan 0.000 0.586 30 G N 2.684 111.665 108.800 0.303 0.000 2.423 30 G HA2 0.010 3.977 3.960 0.010 0.000 0.684 30 G HA3 0.010 3.977 3.960 0.010 0.000 0.684 30 G C -0.932 174.172 174.900 0.341 0.000 1.309 30 G CA -0.769 44.509 45.100 0.297 0.000 0.950 30 G HN 0.974 nan 8.290 nan 0.000 0.587 31 W N 1.964 123.356 121.300 0.154 0.000 2.613 31 W HA 0.480 5.147 4.660 0.010 0.000 0.342 31 W C 1.018 177.613 176.519 0.127 0.000 1.416 31 W CA 2.196 59.626 57.345 0.142 0.000 1.335 31 W CB -0.311 29.193 29.460 0.074 0.000 1.396 31 W HN 2.406 nan 8.180 nan 0.000 0.572 32 G N 3.020 111.704 108.800 -0.194 0.000 2.582 32 G HA2 0.460 4.427 3.960 0.010 0.000 0.222 32 G HA3 0.460 4.427 3.960 0.010 0.000 0.222 32 G C -0.278 174.561 174.900 -0.102 0.000 1.311 32 G CA -0.395 44.507 45.100 -0.329 0.000 0.915 32 G HN 1.945 nan 8.290 nan 0.000 0.528 33 G N -2.081 106.600 108.800 -0.199 0.000 2.351 33 G HA2 0.715 4.681 3.960 0.010 0.000 0.296 33 G HA3 0.715 4.681 3.960 0.010 0.000 0.296 33 G C -0.528 174.088 174.900 -0.473 0.000 1.685 33 G CA 1.012 45.856 45.100 -0.426 0.000 0.936 33 G HN 2.797 nan 8.290 nan 0.000 0.714 34 S N 0.103 115.342 115.700 -0.767 0.000 2.565 34 S HA 1.032 5.508 4.470 0.010 0.000 0.269 34 S C 0.621 175.030 174.600 -0.317 0.000 1.153 34 S CA 0.512 58.489 58.200 -0.373 0.000 0.835 34 S CB 1.511 64.600 63.200 -0.185 0.000 1.122 34 S HN 3.015 nan 8.310 nan 0.000 0.462 35 G N 1.048 109.833 108.800 -0.024 0.000 2.512 35 G HA2 -0.002 3.964 3.960 0.010 0.000 0.240 35 G HA3 -0.002 3.964 3.960 0.010 0.000 0.240 35 G C -0.358 174.668 174.900 0.210 0.000 1.246 35 G CA -0.150 44.981 45.100 0.052 0.000 0.919 35 G HN 1.650 nan 8.290 nan 0.000 0.577 36 T N 3.781 118.435 114.554 0.166 0.000 2.797 36 T HA 0.641 4.998 4.350 0.010 0.000 0.279 36 T C -2.546 172.276 174.700 0.203 0.000 0.991 36 T CA -0.616 61.590 62.100 0.176 0.000 0.979 36 T CB 2.025 70.945 68.868 0.087 0.000 0.943 36 T HN 0.556 nan 8.240 nan 0.000 0.444 37 P HA 0.060 nan 4.420 nan 0.000 0.267 37 P C 1.402 178.739 177.300 0.060 0.000 1.209 37 P CA -0.344 62.874 63.100 0.197 0.000 0.763 37 P CB 0.445 32.220 31.700 0.125 0.000 0.816 38 V N 0.252 120.145 119.914 -0.035 0.000 2.568 38 V HA -0.142 3.984 4.120 0.010 0.000 0.253 38 V C 0.618 176.667 176.094 -0.076 0.000 1.072 38 V CA 2.121 64.304 62.300 -0.195 0.000 1.084 38 V CB -1.250 30.192 31.823 -0.634 0.000 0.676 38 V HN 0.652 nan 8.190 nan 0.000 0.469 39 D N -2.083 118.338 120.400 0.034 0.000 3.435 39 D HA 0.154 4.800 4.640 0.010 0.000 0.352 39 D C 0.644 177.014 176.300 0.116 0.000 1.460 39 D CA 0.032 54.102 54.000 0.117 0.000 0.935 39 D CB 0.339 41.281 40.800 0.238 0.000 1.468 39 D HN 0.027 nan 8.370 nan 0.000 0.573 40 E N -0.242 120.030 120.200 0.120 0.000 2.072 40 E HA 0.044 4.400 4.350 0.010 0.000 0.191 40 E C 1.922 178.585 176.600 0.106 0.000 0.985 40 E CA 0.674 57.131 56.400 0.095 0.000 0.801 40 E CB 0.048 29.796 29.700 0.081 0.000 0.750 40 E HN 0.327 nan 8.360 nan 0.000 0.452 41 L N 1.065 122.359 121.223 0.118 0.000 2.017 41 L HA -0.211 4.136 4.340 0.010 0.000 0.208 41 L C 2.033 178.979 176.870 0.126 0.000 1.073 41 L CA 1.514 56.393 54.840 0.066 0.000 0.745 41 L CB -0.179 41.788 42.059 -0.154 0.000 0.894 41 L HN 0.180 nan 8.230 nan 0.000 0.432 42 D N -0.103 120.421 120.400 0.206 0.000 2.149 42 D HA -0.204 4.442 4.640 0.010 0.000 0.198 42 D C 2.296 178.698 176.300 0.169 0.000 0.990 42 D CA 1.171 55.321 54.000 0.250 0.000 0.839 42 D CB 0.099 41.042 40.800 0.237 0.000 0.948 42 D HN 0.189 nan 8.370 nan 0.000 0.460 43 R N -0.591 119.966 120.500 0.095 0.000 2.115 43 R HA -0.027 4.319 4.340 0.010 0.000 0.226 43 R C 2.534 178.846 176.300 0.020 0.000 1.100 43 R CA 0.656 56.762 56.100 0.010 0.000 0.980 43 R CB -0.465 29.840 30.300 0.009 0.000 0.875 43 R HN 0.289 nan 8.270 nan 0.000 0.445 44 c N -0.136 118.517 118.600 0.089 0.000 2.432 44 c HA -0.166 4.411 4.570 0.010 0.000 0.277 44 c C 2.951 177.115 174.090 0.124 0.000 1.249 44 c CA 0.412 56.800 56.329 0.097 0.000 1.725 44 c CB -0.777 41.873 42.510 0.233 0.000 2.028 44 c HN 0.613 nan 8.230 nan 0.000 0.477 45 c N 0.104 118.848 118.600 0.240 0.000 2.442 45 c HA -0.143 4.433 4.570 0.010 0.000 0.279 45 c C 2.724 176.915 174.090 0.169 0.000 1.237 45 c CA 1.407 57.911 56.329 0.292 0.000 1.722 45 c CB -1.475 41.248 42.510 0.355 0.000 2.056 45 c HN 0.679 nan 8.230 nan 0.000 0.469 46 E N 0.337 120.529 120.200 -0.012 0.000 2.130 46 E HA -0.239 4.117 4.350 0.010 0.000 0.196 46 E C 1.780 178.272 176.600 -0.179 0.000 0.998 46 E CA 1.765 57.949 56.400 -0.360 0.000 0.806 46 E CB -0.173 28.908 29.700 -1.032 0.000 0.738 46 E HN 0.587 nan 8.360 nan 0.000 0.459 47 T N -0.155 114.342 114.554 -0.095 0.000 2.995 47 T HA -0.118 4.238 4.350 0.010 0.000 0.269 47 T C 1.474 176.146 174.700 -0.046 0.000 1.091 47 T CA 0.973 63.030 62.100 -0.072 0.000 1.128 47 T CB -0.236 68.595 68.868 -0.062 0.000 0.891 47 T HN 0.364 nan 8.240 nan 0.000 0.492 48 H N 1.008 119.998 119.070 -0.134 0.000 2.343 48 H HA -0.054 4.508 4.556 0.010 0.000 0.303 48 H C 1.629 176.826 175.328 -0.218 0.000 1.068 48 H CA 1.214 57.123 56.048 -0.232 0.000 1.359 48 H CB 0.118 29.737 29.762 -0.239 0.000 1.402 48 H HN 0.177 nan 8.280 nan 0.000 0.515 49 D N 0.569 120.900 120.400 -0.115 0.000 2.127 49 D HA -0.184 4.462 4.640 0.010 0.000 0.190 49 D C 1.887 178.169 176.300 -0.030 0.000 1.000 49 D CA 1.619 55.598 54.000 -0.036 0.000 0.839 49 D CB -0.599 40.280 40.800 0.133 0.000 0.955 49 D HN 0.532 nan 8.370 nan 0.000 0.446 50 N N -0.648 118.032 118.700 -0.033 0.000 2.223 50 N HA -0.124 4.622 4.740 0.010 0.000 0.185 50 N C 1.853 177.375 175.510 0.019 0.000 1.016 50 N CA 0.634 53.679 53.050 -0.008 0.000 0.863 50 N CB -0.122 38.348 38.487 -0.029 0.000 0.983 50 N HN 0.180 nan 8.380 nan 0.000 0.429 51 c N 0.316 118.905 118.600 -0.018 0.000 2.432 51 c HA -0.122 4.454 4.570 0.010 0.000 0.277 51 c C 2.279 176.514 174.090 0.242 0.000 1.249 51 c CA 0.581 56.945 56.329 0.060 0.000 1.725 51 c CB -1.320 41.143 42.510 -0.078 0.000 2.028 51 c HN 0.436 nan 8.230 nan 0.000 0.477 52 Y N 1.024 121.241 120.300 -0.138 0.000 2.224 52 Y HA -0.090 4.466 4.550 0.011 0.000 0.289 52 Y C 2.722 178.559 175.900 -0.105 0.000 1.146 52 Y CA 1.691 59.703 58.100 -0.148 0.000 1.182 52 Y CB -0.984 37.330 38.460 -0.243 0.000 0.983 52 Y HN 0.400 nan 8.280 nan 0.000 0.524 53 R N 0.288 120.847 120.500 0.098 0.000 2.081 53 R HA -0.155 4.191 4.340 0.010 0.000 0.235 53 R C 1.590 177.874 176.300 -0.026 0.000 1.131 53 R CA 1.796 57.911 56.100 0.025 0.000 0.960 53 R CB -0.134 30.187 30.300 0.035 0.000 0.856 53 R HN 0.221 nan 8.270 nan 0.000 0.436 54 D N 0.112 120.518 120.400 0.011 0.000 2.219 54 D HA -0.099 4.547 4.640 0.010 0.000 0.205 54 D C 1.640 177.752 176.300 -0.313 0.000 0.970 54 D CA 1.231 55.198 54.000 -0.055 0.000 0.851 54 D CB -0.102 40.770 40.800 0.120 0.000 0.943 54 D HN 0.372 nan 8.370 nan 0.000 0.488 55 A N 1.154 123.749 122.820 -0.375 0.000 1.902 55 A HA -0.128 4.198 4.320 0.010 0.000 0.217 55 A C 1.434 178.744 177.584 -0.456 0.000 1.181 55 A CA 0.915 52.547 52.037 -0.675 0.000 0.623 55 A CB -0.217 18.515 19.000 -0.448 0.000 0.818 55 A HN -0.020 nan 8.150 nan 0.000 0.443 56 K N 0.896 121.110 120.400 -0.309 0.000 2.408 56 K HA 0.098 4.424 4.320 0.010 0.000 0.231 56 K C -0.583 175.879 176.600 -0.230 0.000 1.261 56 K CA 0.291 56.414 56.287 -0.273 0.000 1.193 56 K CB -0.447 31.942 32.500 -0.184 0.000 1.431 56 K HN 0.447 nan 8.250 nan 0.000 0.243 57 N N -0.101 118.434 118.700 -0.276 0.000 1.842 57 N HA 0.047 4.793 4.740 0.010 0.000 0.226 57 N C -1.287 174.078 175.510 -0.241 0.000 1.431 57 N CA -0.162 52.752 53.050 -0.227 0.000 0.722 57 N CB 0.457 38.810 38.487 -0.224 0.000 1.040 57 N HN 0.098 nan 8.380 nan 0.000 0.534 58 L N 1.334 122.375 121.223 -0.303 0.000 2.289 58 L HA 0.475 4.821 4.340 0.010 0.000 0.285 58 L C 0.249 176.968 176.870 -0.252 0.000 1.049 58 L CA -0.251 54.429 54.840 -0.266 0.000 0.804 58 L CB 1.278 43.153 42.059 -0.308 0.000 1.195 58 L HN -0.067 nan 8.230 nan 0.000 0.428 59 S N 2.604 118.193 115.700 -0.185 0.000 2.555 59 S HA 0.310 4.786 4.470 0.010 0.000 0.293 59 S C 1.004 175.480 174.600 -0.207 0.000 1.248 59 S CA 0.689 58.788 58.200 -0.169 0.000 1.096 59 S CB -0.275 62.865 63.200 -0.101 0.000 0.881 59 S HN 1.038 nan 8.310 nan 0.000 0.498 60 G N 2.698 111.316 108.800 -0.303 0.000 2.221 60 G HA2 -0.252 3.714 3.960 0.010 0.000 0.265 60 G HA3 -0.252 3.714 3.960 0.010 0.000 0.265 60 G C 0.274 174.843 174.900 -0.553 0.000 1.041 60 G CA 0.147 45.027 45.100 -0.367 0.000 0.807 60 G HN 0.812 nan 8.290 nan 0.000 0.502 68 P HA -0.161 nan 4.420 nan 0.000 0.217 68 P C 1.147 178.225 177.300 -0.371 0.000 1.150 68 P CA 1.686 64.421 63.100 -0.610 0.000 0.832 68 P CB 0.180 30.996 31.700 -1.473 0.000 0.787 69 Y N 0.266 120.510 120.300 -0.093 0.000 2.224 69 Y HA -0.098 4.458 4.550 0.010 0.000 0.289 69 Y C 2.164 178.112 175.900 0.080 0.000 1.146 69 Y CA 1.641 59.781 58.100 0.066 0.000 1.182 69 Y CB -2.020 36.513 38.460 0.120 0.000 0.983 69 Y HN 0.112 nan 8.280 nan 0.000 0.524 70 T N -3.201 111.470 114.554 0.195 0.000 3.084 70 T HA 0.190 4.547 4.350 0.010 0.000 0.270 70 T C 0.041 174.815 174.700 0.123 0.000 1.008 70 T CA -0.305 61.896 62.100 0.169 0.000 0.900 70 T CB -0.061 68.890 68.868 0.139 0.000 1.084 70 T HN 0.023 nan 8.240 nan 0.000 0.538 71 E N 2.076 122.323 120.200 0.077 0.000 2.105 71 E HA 0.433 4.789 4.350 0.010 0.000 0.285 71 E C -0.763 175.839 176.600 0.004 0.000 1.055 71 E CA -0.215 56.223 56.400 0.064 0.000 0.843 71 E CB 0.638 30.370 29.700 0.053 0.000 1.067 71 E HN 0.187 nan 8.360 nan 0.000 0.398 72 S N 4.376 120.076 115.700 0.000 0.000 2.513 72 S HA 0.374 4.850 4.470 0.010 0.000 0.276 72 S C -0.795 173.772 174.600 -0.054 0.000 1.254 72 S CA -0.534 57.587 58.200 -0.130 0.000 1.053 72 S CB 0.013 63.232 63.200 0.032 0.000 0.958 72 S HN 0.501 nan 8.310 nan 0.000 0.491 73 Y N 0.053 120.377 120.300 0.040 0.000 2.686 73 Y HA 0.808 5.363 4.550 0.008 0.000 0.330 73 Y C 0.030 176.004 175.900 0.124 0.000 1.082 73 Y CA -1.788 56.353 58.100 0.067 0.000 1.158 73 Y CB 0.376 38.861 38.460 0.042 0.000 1.333 73 Y HN 0.420 nan 8.280 nan 0.000 0.519 74 S N 0.952 116.905 115.700 0.420 0.000 2.437 74 S HA 0.681 5.157 4.470 0.010 0.000 0.305 74 S C -1.410 173.432 174.600 0.404 0.000 1.109 74 S CA -0.414 57.973 58.200 0.312 0.000 1.099 74 S CB -0.476 62.819 63.200 0.159 0.000 1.004 74 S HN 0.791 nan 8.310 nan 0.000 0.475 75 Y N 1.300 121.722 120.300 0.203 0.000 2.625 75 Y HA 0.812 5.368 4.550 0.010 0.000 0.338 75 Y C -0.799 175.160 175.900 0.098 0.000 1.123 75 Y CA -1.052 57.133 58.100 0.142 0.000 1.046 75 Y CB 0.826 39.399 38.460 0.190 0.000 1.299 75 Y HN 0.546 nan 8.280 nan 0.000 0.464 76 S N 0.131 115.841 115.700 0.018 0.000 2.627 76 S HA 0.608 5.084 4.470 0.010 0.000 0.283 76 S C -1.772 172.874 174.600 0.077 0.000 1.127 76 S CA -0.867 57.264 58.200 -0.116 0.000 0.863 76 S CB 1.581 64.737 63.200 -0.074 0.000 1.121 76 S HN 1.124 nan 8.310 nan 0.000 0.479 77 c N 1.993 120.606 118.600 0.022 0.000 2.437 77 c HA 0.694 5.270 4.570 0.010 0.000 0.307 77 c C 0.260 174.370 174.090 0.033 0.000 1.093 77 c CA -0.306 56.067 56.329 0.073 0.000 1.463 77 c CB -0.614 41.961 42.510 0.109 0.000 1.926 77 c HN 0.860 nan 8.230 nan 0.000 0.420 78 S N 5.307 121.025 115.700 0.030 0.000 3.208 78 S HA 0.270 4.746 4.470 0.010 0.000 0.195 78 S C -0.158 174.455 174.600 0.022 0.000 1.394 78 S CA -0.058 58.153 58.200 0.018 0.000 1.127 78 S CB -0.756 62.451 63.200 0.011 0.000 1.282 78 S HN 0.916 nan 8.310 nan 0.000 0.513 79 N N 2.349 121.065 118.700 0.027 0.000 2.472 79 N HA -0.193 4.553 4.740 0.010 0.000 0.294 79 N C 0.865 176.391 175.510 0.026 0.000 1.496 79 N CA 1.515 54.581 53.050 0.027 0.000 0.716 79 N CB -0.407 38.094 38.487 0.022 0.000 0.993 79 N HN 0.886 nan 8.380 nan 0.000 0.470 80 T N -2.200 112.373 114.554 0.032 0.000 9.639 80 T HA -0.316 4.040 4.350 0.010 0.000 0.362 80 T C 0.044 174.760 174.700 0.026 0.000 1.812 80 T CA 1.760 63.876 62.100 0.027 0.000 2.782 80 T CB -0.768 68.111 68.868 0.018 0.000 2.606 80 T HN 0.626 nan 8.240 nan 0.000 1.105 81 E N 1.191 121.408 120.200 0.029 0.000 2.109 81 E HA 0.611 4.967 4.350 0.010 0.000 0.278 81 E C -0.169 176.459 176.600 0.048 0.000 0.954 81 E CA -0.563 55.853 56.400 0.026 0.000 0.779 81 E CB 1.241 30.952 29.700 0.018 0.000 1.093 81 E HN 0.591 nan 8.360 nan 0.000 0.401 82 I N 2.225 122.823 120.570 0.046 0.000 2.353 82 I HA 0.197 4.373 4.170 0.010 0.000 0.293 82 I C 0.163 176.314 176.117 0.057 0.000 0.992 82 I CA -0.159 61.191 61.300 0.082 0.000 1.268 82 I CB 1.577 39.608 38.000 0.052 0.000 1.387 82 I HN 0.187 nan 8.210 nan 0.000 0.478 83 T N 4.561 119.172 114.554 0.095 0.000 2.841 83 T HA 0.311 4.667 4.350 0.010 0.000 0.285 83 T C -0.757 173.995 174.700 0.087 0.000 0.991 83 T CA -0.381 61.754 62.100 0.057 0.000 0.966 83 T CB 0.981 69.874 68.868 0.040 0.000 0.962 83 T HN 0.479 nan 8.240 nan 0.000 0.438 84 c N 4.113 122.728 118.600 0.024 0.000 2.285 84 c HA 0.361 4.937 4.570 0.010 0.000 0.335 84 c C 1.126 175.227 174.090 0.019 0.000 1.267 84 c CA -1.102 55.229 56.329 0.003 0.000 1.762 84 c CB -0.661 41.785 42.510 -0.106 0.000 2.365 84 c HN 0.822 nan 8.230 nan 0.000 0.527 85 N N 1.950 120.685 118.700 0.058 0.000 2.365 85 N HA -0.081 4.665 4.740 0.010 0.000 0.265 85 N C 1.321 176.846 175.510 0.026 0.000 1.288 85 N CA 0.426 53.504 53.050 0.047 0.000 0.869 85 N CB 0.905 39.431 38.487 0.066 0.000 1.071 85 N HN 0.864 nan 8.380 nan 0.000 0.480 86 S N 2.933 118.642 115.700 0.015 0.000 2.584 86 S HA -0.064 4.412 4.470 0.010 0.000 0.240 86 S C 1.067 175.676 174.600 0.015 0.000 0.975 86 S CA 0.815 59.020 58.200 0.007 0.000 0.949 86 S CB 0.092 63.294 63.200 0.003 0.000 0.761 86 S HN 0.540 nan 8.310 nan 0.000 0.536 87 K N 1.003 121.418 120.400 0.025 0.000 2.374 87 K HA 0.277 4.603 4.320 0.010 0.000 0.196 87 K C -0.224 176.399 176.600 0.039 0.000 1.023 87 K CA -0.256 56.048 56.287 0.028 0.000 1.103 87 K CB 0.092 32.608 32.500 0.028 0.000 0.848 87 K HN 0.463 nan 8.250 nan 0.000 0.528 88 N N 2.089 120.817 118.700 0.047 0.000 2.479 88 N HA -0.045 4.702 4.740 0.010 0.000 0.257 88 N C -0.251 175.288 175.510 0.048 0.000 1.232 88 N CA -0.357 52.731 53.050 0.063 0.000 0.920 88 N CB 0.396 38.926 38.487 0.071 0.000 1.105 88 N HN 0.205 nan 8.380 nan 0.000 0.444 89 N N 0.839 119.570 118.700 0.052 0.000 2.326 89 N HA 0.086 4.832 4.740 0.010 0.000 0.239 89 N C 0.797 176.329 175.510 0.037 0.000 1.301 89 N CA -0.118 52.955 53.050 0.037 0.000 0.909 89 N CB 0.290 38.796 38.487 0.032 0.000 1.156 89 N HN 0.535 nan 8.380 nan 0.000 0.462 90 A N 0.099 122.934 122.820 0.026 0.000 1.915 90 A HA -0.282 4.045 4.320 0.010 0.000 0.220 90 A C 2.500 180.113 177.584 0.049 0.000 1.198 90 A CA 2.153 54.210 52.037 0.033 0.000 0.647 90 A CB -1.503 17.503 19.000 0.010 0.000 0.825 90 A HN 0.896 nan 8.150 nan 0.000 0.456 91 c N -0.245 118.364 118.600 0.014 0.000 2.453 91 c HA -0.071 4.505 4.570 0.010 0.000 0.277 91 c C 2.538 176.664 174.090 0.061 0.000 1.262 91 c CA 1.522 57.850 56.329 -0.003 0.000 1.718 91 c CB -1.413 41.061 42.510 -0.059 0.000 2.031 91 c HN 0.704 nan 8.230 nan 0.000 0.480 92 E N 1.042 121.288 120.200 0.076 0.000 2.110 92 E HA -0.094 4.262 4.350 0.010 0.000 0.193 92 E C 2.432 179.077 176.600 0.075 0.000 0.988 92 E CA 1.336 57.812 56.400 0.127 0.000 0.804 92 E CB -0.285 29.510 29.700 0.158 0.000 0.745 92 E HN 0.768 nan 8.360 nan 0.000 0.458 93 A N 1.143 123.993 122.820 0.051 0.000 1.877 93 A HA -0.185 4.141 4.320 0.010 0.000 0.216 93 A C 1.991 179.559 177.584 -0.028 0.000 1.186 93 A CA 1.085 53.119 52.037 -0.005 0.000 0.620 93 A CB -0.790 18.221 19.000 0.018 0.000 0.822 93 A HN 0.285 nan 8.150 nan 0.000 0.443 94 F N 0.733 120.630 119.950 -0.089 0.000 2.043 94 F HA -0.212 4.320 4.527 0.008 0.000 0.297 94 F C 2.109 177.842 175.800 -0.112 0.000 1.121 94 F CA 2.096 60.040 58.000 -0.094 0.000 1.199 94 F CB -0.275 38.673 39.000 -0.085 0.000 0.968 94 F HN 0.179 nan 8.300 nan 0.000 0.478 95 I N -0.958 119.721 120.570 0.183 0.000 2.335 95 I HA -0.363 3.814 4.170 0.010 0.000 0.251 95 I C 2.743 178.778 176.117 -0.136 0.000 1.129 95 I CA 1.177 62.530 61.300 0.089 0.000 1.402 95 I CB -0.751 37.300 38.000 0.084 0.000 1.069 95 I HN 0.388 nan 8.210 nan 0.000 0.424 96 c N 1.151 119.513 118.600 -0.397 0.000 2.440 96 c HA -0.137 4.440 4.570 0.010 0.000 0.278 96 c C 2.591 176.400 174.090 -0.467 0.000 1.295 96 c CA 1.361 57.189 56.329 -0.834 0.000 1.738 96 c CB -1.291 40.696 42.510 -0.872 0.000 1.987 96 c HN 0.496 nan 8.230 nan 0.000 0.492 97 N N -0.076 118.420 118.700 -0.340 0.000 2.084 97 N HA -0.113 4.633 4.740 0.010 0.000 0.190 97 N C 1.735 177.075 175.510 -0.283 0.000 1.030 97 N CA 1.975 54.841 53.050 -0.307 0.000 0.849 97 N CB -0.531 37.747 38.487 -0.348 0.000 1.012 97 N HN 0.565 nan 8.380 nan 0.000 0.423 98 c N 0.429 118.870 118.600 -0.264 0.000 2.401 98 c HA -0.101 4.475 4.570 0.010 0.000 0.276 98 c C 2.114 176.126 174.090 -0.131 0.000 1.233 98 c CA 0.604 56.833 56.329 -0.167 0.000 1.753 98 c CB -0.923 41.562 42.510 -0.042 0.000 2.029 98 c HN 0.484 nan 8.230 nan 0.000 0.478 99 D N -0.137 120.130 120.400 -0.221 0.000 2.103 99 D HA -0.084 4.562 4.640 0.010 0.000 0.199 99 D C 2.325 178.480 176.300 -0.240 0.000 0.978 99 D CA 0.839 54.607 54.000 -0.386 0.000 0.829 99 D CB -0.504 40.099 40.800 -0.328 0.000 0.981 99 D HN 0.459 nan 8.370 nan 0.000 0.464 100 R N 0.756 121.116 120.500 -0.232 0.000 2.083 100 R HA -0.109 4.237 4.340 0.010 0.000 0.237 100 R C 1.794 177.983 176.300 -0.185 0.000 1.137 100 R CA 1.624 57.614 56.100 -0.183 0.000 0.951 100 R CB -0.180 30.011 30.300 -0.182 0.000 0.851 100 R HN 0.194 nan 8.270 nan 0.000 0.434 101 N N -0.190 118.390 118.700 -0.200 0.000 2.043 101 N HA -0.188 4.558 4.740 0.010 0.000 0.193 101 N C 1.869 177.222 175.510 -0.261 0.000 1.037 101 N CA 1.281 54.214 53.050 -0.195 0.000 0.851 101 N CB -0.221 38.158 38.487 -0.179 0.000 1.027 101 N HN 0.316 nan 8.380 nan 0.000 0.422 102 A N 1.208 123.829 122.820 -0.333 0.000 1.917 102 A HA -0.140 4.186 4.320 0.010 0.000 0.219 102 A C 2.320 179.399 177.584 -0.842 0.000 1.182 102 A CA 1.916 53.593 52.037 -0.601 0.000 0.633 102 A CB -0.977 17.555 19.000 -0.779 0.000 0.819 102 A HN 0.393 nan 8.150 nan 0.000 0.448 103 A N -0.266 122.247 122.820 -0.512 0.000 1.902 103 A HA -0.098 4.228 4.320 0.010 0.000 0.217 103 A C 2.133 179.566 177.584 -0.252 0.000 1.181 103 A CA 1.615 53.415 52.037 -0.396 0.000 0.623 103 A CB -0.579 18.325 19.000 -0.161 0.000 0.818 103 A HN 0.514 nan 8.150 nan 0.000 0.443 104 I N -1.218 119.237 120.570 -0.193 0.000 2.252 104 I HA -0.255 3.921 4.170 0.010 0.000 0.245 104 I C 2.666 178.728 176.117 -0.091 0.000 1.102 104 I CA 1.006 62.242 61.300 -0.108 0.000 1.385 104 I CB -0.385 37.558 38.000 -0.094 0.000 1.064 104 I HN 0.544 nan 8.210 nan 0.000 0.414 105 c N 0.923 119.435 118.600 -0.147 0.000 2.413 105 c HA -0.225 4.351 4.570 0.010 0.000 0.277 105 c C 2.838 176.945 174.090 0.028 0.000 1.228 105 c CA 0.819 57.098 56.329 -0.083 0.000 1.731 105 c CB -1.016 41.413 42.510 -0.135 0.000 2.042 105 c HN 0.435 nan 8.230 nan 0.000 0.468 106 F N 2.160 121.999 119.950 -0.186 0.000 2.161 106 F HA -0.082 4.452 4.527 0.011 0.000 0.300 106 F C 2.883 178.616 175.800 -0.111 0.000 1.089 106 F CA 1.705 59.550 58.000 -0.259 0.000 1.282 106 F CB -1.553 37.059 39.000 -0.647 0.000 1.010 106 F HN 0.420 nan 8.300 nan 0.000 0.485 107 S N -0.788 114.978 115.700 0.110 0.000 2.507 107 S HA -0.095 4.381 4.470 0.010 0.000 0.235 107 S C 1.448 176.091 174.600 0.073 0.000 0.988 107 S CA 0.722 58.975 58.200 0.088 0.000 0.944 107 S CB -0.236 62.991 63.200 0.046 0.000 0.762 107 S HN 0.218 nan 8.310 nan 0.000 0.526 108 K N 1.016 121.454 120.400 0.064 0.000 2.387 108 K HA 0.503 4.829 4.320 0.010 0.000 0.203 108 K C 0.098 176.736 176.600 0.064 0.000 1.030 108 K CA 0.251 56.568 56.287 0.050 0.000 1.099 108 K CB 1.014 33.530 32.500 0.026 0.000 0.863 108 K HN 0.446 nan 8.250 nan 0.000 0.529 109 A N 2.600 125.475 122.820 0.092 0.000 2.340 109 A HA 0.639 4.965 4.320 0.010 0.000 0.331 109 A C -2.512 175.144 177.584 0.121 0.000 1.140 109 A CA -1.443 50.652 52.037 0.097 0.000 0.801 109 A CB 0.644 19.707 19.000 0.105 0.000 1.234 109 A HN -0.108 nan 8.150 nan 0.000 0.469 110 P HA 0.163 nan 4.420 nan 0.000 0.272 110 P C -1.372 176.035 177.300 0.179 0.000 1.223 110 P CA 0.317 63.494 63.100 0.128 0.000 0.784 110 P CB 0.205 31.961 31.700 0.094 0.000 0.923 111 Y N 2.081 122.413 120.300 0.052 0.000 2.464 111 Y HA 0.308 4.864 4.550 0.010 0.000 0.326 111 Y C -0.561 175.402 175.900 0.105 0.000 0.969 111 Y CA -0.889 57.252 58.100 0.067 0.000 1.270 111 Y CB 0.300 38.765 38.460 0.008 0.000 1.103 111 Y HN 0.230 nan 8.280 nan 0.000 0.491 112 N N 5.711 124.367 118.700 -0.073 0.000 2.406 112 N HA 0.119 4.865 4.740 0.010 0.000 0.251 112 N C 0.945 176.328 175.510 -0.212 0.000 1.069 112 N CA -0.362 52.599 53.050 -0.148 0.000 0.947 112 N CB 1.176 39.429 38.487 -0.390 0.000 1.111 112 N HN 0.565 nan 8.380 nan 0.000 0.497 113 K N 1.800 122.179 120.400 -0.035 0.000 2.218 113 K HA -0.179 4.147 4.320 0.010 0.000 0.205 113 K C 0.586 177.118 176.600 -0.113 0.000 1.046 113 K CA 1.223 57.522 56.287 0.019 0.000 0.933 113 K CB 0.220 32.763 32.500 0.072 0.000 0.728 113 K HN 0.603 nan 8.250 nan 0.000 0.454 114 E N -0.829 119.235 120.200 -0.227 0.000 2.338 114 E HA -0.148 4.208 4.350 0.010 0.000 0.197 114 E C 1.149 177.609 176.600 -0.234 0.000 1.007 114 E CA 0.793 57.043 56.400 -0.250 0.000 0.849 114 E CB 0.011 29.523 29.700 -0.314 0.000 0.774 114 E HN 0.572 nan 8.360 nan 0.000 0.506 115 H N -0.694 118.137 119.070 -0.398 0.000 2.575 115 H HA 0.105 4.668 4.556 0.010 0.000 0.267 115 H C 0.658 175.455 175.328 -0.886 0.000 0.966 115 H CA -0.355 55.287 56.048 -0.676 0.000 1.165 115 H CB 0.590 29.832 29.762 -0.867 0.000 1.433 115 H HN -0.229 nan 8.280 nan 0.000 0.544 116 K N 1.946 122.071 120.400 -0.460 0.000 2.412 116 K HA -0.051 4.275 4.320 0.010 0.000 0.281 116 K C 0.013 176.542 176.600 -0.120 0.000 1.027 116 K CA 0.048 56.209 56.287 -0.210 0.000 0.989 116 K CB 0.258 32.787 32.500 0.049 0.000 0.935 116 K HN 0.383 nan 8.250 nan 0.000 0.475 117 N N 1.365 120.031 118.700 -0.057 0.000 2.725 117 N HA -0.270 4.476 4.740 0.010 0.000 0.251 117 N C -0.214 175.273 175.510 -0.038 0.000 1.031 117 N CA 0.448 53.486 53.050 -0.019 0.000 0.720 117 N CB -1.450 37.042 38.487 0.008 0.000 0.930 117 N HN 0.428 nan 8.380 nan 0.000 0.543 118 L N 0.780 121.952 121.223 -0.086 0.000 2.506 118 L HA 0.064 4.410 4.340 0.010 0.000 0.281 118 L C 0.858 177.754 176.870 0.043 0.000 1.228 118 L CA 0.402 55.212 54.840 -0.050 0.000 0.850 118 L CB 0.435 42.417 42.059 -0.129 0.000 1.110 118 L HN 0.121 nan 8.230 nan 0.000 0.496 119 D N 1.843 122.341 120.400 0.164 0.000 2.416 119 D HA 0.005 4.651 4.640 0.010 0.000 0.240 119 D C 1.292 177.653 176.300 0.101 0.000 1.250 119 D CA 0.613 54.691 54.000 0.130 0.000 0.967 119 D CB 0.679 41.546 40.800 0.112 0.000 1.059 119 D HN 0.752 nan 8.370 nan 0.000 0.512 120 T N 1.141 115.712 114.554 0.029 0.000 2.788 120 T HA -0.190 4.166 4.350 0.010 0.000 0.268 120 T C 1.520 176.194 174.700 -0.043 0.000 1.044 120 T CA 0.823 62.917 62.100 -0.011 0.000 1.139 120 T CB -0.063 68.775 68.868 -0.049 0.000 0.867 120 T HN 0.287 nan 8.240 nan 0.000 0.454 121 K N 1.390 121.757 120.400 -0.055 0.000 2.360 121 K HA -0.027 4.299 4.320 0.010 0.000 0.201 121 K C 2.240 178.767 176.600 -0.121 0.000 1.046 121 K CA 1.121 57.362 56.287 -0.075 0.000 0.945 121 K CB -0.088 32.374 32.500 -0.063 0.000 0.750 121 K HN 0.607 nan 8.250 nan 0.000 0.464 122 K N -0.824 119.465 120.400 -0.184 0.000 2.412 122 K HA 0.035 4.361 4.320 0.010 0.000 0.202 122 K C 0.345 176.659 176.600 -0.476 0.000 1.102 122 K CA 0.102 56.175 56.287 -0.357 0.000 1.027 122 K CB 0.615 32.821 32.500 -0.489 0.000 0.931 122 K HN -0.017 nan 8.250 nan 0.000 0.557 123 Y N 0.368 120.637 120.300 -0.051 0.000 2.527 123 Y HA 0.297 4.853 4.550 0.010 0.000 0.247 123 Y C 0.725 176.584 175.900 -0.068 0.000 1.138 123 Y CA -0.811 57.256 58.100 -0.056 0.000 1.228 123 Y CB 0.275 38.694 38.460 -0.069 0.000 1.252 123 Y HN 0.001 nan 8.280 nan 0.000 0.531 124 c N 0.000 118.623 118.600 0.038 0.000 2.653 124 c HA 0.000 4.576 4.570 0.010 0.000 0.325 124 c CA 0.000 56.322 56.329 -0.012 0.000 1.963 124 c CB 0.000 42.463 42.510 -0.078 0.000 2.134 124 c HN 0.000 nan 8.230 nan 0.000 0.568