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 3ev5_1_A DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QHMDSSTSAA SSSNYcNQMM KSRNLTKDRc KPVNTFVHES DATA SEQUENCE LADVQAVcSQ KNVAcKNGQT NcYQSYSTMS ITDcRETGSS KYPNcAYKTT DATA SEQUENCE QANKHIIVAc EGNPYVPVHF DASV 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.610 176.600 0.017 0.000 0.988 1 K CA 0.000 56.296 56.287 0.015 0.000 0.838 1 K CB 0.000 32.509 32.500 0.016 0.000 1.064 2 E N 1.653 121.865 120.200 0.021 0.000 2.263 2 E HA 0.263 4.613 4.350 0.000 0.000 0.268 2 E C -0.978 175.641 176.600 0.032 0.000 0.884 2 E CA -0.420 55.995 56.400 0.025 0.000 0.766 2 E CB 1.545 31.260 29.700 0.024 0.000 1.196 2 E HN 0.590 nan 8.360 nan 0.000 0.416 3 T N 0.823 115.399 114.554 0.036 0.000 2.802 3 T HA 0.298 4.648 4.350 0.000 0.000 0.305 3 T C 1.280 176.014 174.700 0.057 0.000 1.053 3 T CA 0.109 62.234 62.100 0.041 0.000 1.058 3 T CB 1.473 70.364 68.868 0.039 0.000 0.988 3 T HN 0.498 nan 8.240 nan 0.000 0.539 4 A N 1.289 124.144 122.820 0.059 0.000 1.972 4 A HA 0.221 4.541 4.320 0.000 0.000 0.219 4 A C 2.609 180.264 177.584 0.118 0.000 1.169 4 A CA 1.572 53.658 52.037 0.082 0.000 0.635 4 A CB -1.417 17.621 19.000 0.064 0.000 0.810 4 A HN 1.210 nan 8.150 nan 0.000 0.446 5 A N -0.233 122.640 122.820 0.088 0.000 1.929 5 A HA 0.258 4.578 4.320 0.000 0.000 0.216 5 A C 2.452 180.129 177.584 0.154 0.000 1.176 5 A CA 1.741 53.839 52.037 0.101 0.000 0.628 5 A CB -0.850 18.178 19.000 0.047 0.000 0.816 5 A HN 0.964 nan 8.150 nan 0.000 0.444 6 A N -0.289 122.596 122.820 0.108 0.000 1.930 6 A HA -0.103 4.217 4.320 0.000 0.000 0.217 6 A C 2.107 179.747 177.584 0.092 0.000 1.175 6 A CA 1.802 53.894 52.037 0.092 0.000 0.627 6 A CB -0.380 18.655 19.000 0.059 0.000 0.815 6 A HN 0.519 nan 8.150 nan 0.000 0.443 7 K N -1.479 118.980 120.400 0.099 0.000 2.097 7 K HA -0.120 4.200 4.320 0.000 0.000 0.205 7 K C 1.741 178.390 176.600 0.082 0.000 1.050 7 K CA 1.394 57.724 56.287 0.072 0.000 0.938 7 K CB -0.286 32.261 32.500 0.079 0.000 0.718 7 K HN 0.433 nan 8.250 nan 0.000 0.442 8 F N 2.180 122.164 119.950 0.057 0.000 2.134 8 F HA -0.146 4.381 4.527 0.000 0.000 0.299 8 F C 1.830 177.679 175.800 0.080 0.000 1.097 8 F CA 1.615 59.689 58.000 0.124 0.000 1.264 8 F CB 0.062 39.144 39.000 0.137 0.000 1.001 8 F HN 0.097 nan 8.300 nan 0.000 0.479 9 E N -0.078 120.222 120.200 0.166 0.000 2.077 9 E HA -0.266 4.084 4.350 0.000 0.000 0.193 9 E C 2.312 178.895 176.600 -0.029 0.000 0.989 9 E CA 1.214 57.663 56.400 0.081 0.000 0.800 9 E CB -0.291 29.488 29.700 0.133 0.000 0.746 9 E HN 0.414 nan 8.360 nan 0.000 0.452 10 R N 0.898 121.373 120.500 -0.041 0.000 2.073 10 R HA -0.126 4.214 4.340 0.000 0.000 0.229 10 R C 2.110 178.337 176.300 -0.122 0.000 1.120 10 R CA 1.352 57.421 56.100 -0.053 0.000 0.967 10 R CB 0.128 30.406 30.300 -0.036 0.000 0.862 10 R HN 0.185 nan 8.270 nan 0.000 0.436 11 Q N -1.420 118.185 119.800 -0.325 0.000 2.212 11 Q HA -0.054 4.286 4.340 0.000 0.000 0.199 11 Q C 0.919 176.272 176.000 -1.078 0.000 0.950 11 Q CA 0.786 56.188 55.803 -0.668 0.000 0.863 11 Q CB 0.446 28.644 28.738 -0.900 0.000 0.944 11 Q HN 0.558 nan 8.270 nan 0.000 0.465 12 H N -1.818 116.916 119.070 -0.560 0.000 3.170 12 H HA 0.272 4.828 4.556 0.000 0.000 0.264 12 H C 0.067 175.180 175.328 -0.358 0.000 1.113 12 H CA 0.044 55.661 56.048 -0.719 0.000 1.194 12 H CB 0.911 29.989 29.762 -1.139 0.000 1.553 12 H HN 0.090 nan 8.280 nan 0.000 0.538 13 M N 1.235 120.793 119.600 -0.070 0.000 2.268 13 M HA 0.239 4.719 4.480 0.000 0.000 0.344 13 M C -0.659 175.716 176.300 0.125 0.000 1.106 13 M CA -0.294 55.038 55.300 0.054 0.000 1.010 13 M CB 1.792 34.437 32.600 0.074 0.000 1.649 13 M HN -0.015 nan 8.290 nan 0.000 0.443 14 D N 0.731 121.208 120.400 0.129 0.000 2.823 14 D HA 0.299 4.939 4.640 0.000 0.000 0.255 14 D C 0.108 176.539 176.300 0.218 0.000 1.257 14 D CA 0.032 54.123 54.000 0.152 0.000 0.803 14 D CB 0.793 41.698 40.800 0.175 0.000 1.384 14 D HN 0.423 nan 8.370 nan 0.000 0.541 15 S N -0.575 115.208 115.700 0.140 0.000 2.481 15 S HA -0.080 4.390 4.470 0.000 0.000 0.231 15 S C 1.909 176.566 174.600 0.095 0.000 0.996 15 S CA 0.382 58.657 58.200 0.125 0.000 0.942 15 S CB 0.153 63.407 63.200 0.090 0.000 0.768 15 S HN 0.386 nan 8.310 nan 0.000 0.520 16 S N 1.434 117.181 115.700 0.078 0.000 2.419 16 S HA -0.051 4.419 4.470 0.000 0.000 0.235 16 S C 0.982 175.589 174.600 0.012 0.000 1.019 16 S CA 0.869 59.093 58.200 0.039 0.000 0.982 16 S CB -0.217 63.000 63.200 0.028 0.000 0.789 16 S HN 0.646 nan 8.310 nan 0.000 0.490 17 T N 0.748 115.304 114.554 0.003 0.000 2.895 17 T HA 0.394 4.744 4.350 0.000 0.000 0.283 17 T C 1.202 175.807 174.700 -0.159 0.000 1.014 17 T CA -0.371 61.654 62.100 -0.125 0.000 1.037 17 T CB 1.807 70.506 68.868 -0.281 0.000 1.006 17 T HN 0.187 nan 8.240 nan 0.000 0.468 18 S N 0.376 115.976 115.700 -0.167 0.000 2.425 18 S HA 0.444 4.914 4.470 0.000 0.000 0.225 18 S C 0.775 175.265 174.600 -0.184 0.000 1.024 18 S CA 0.076 58.208 58.200 -0.113 0.000 0.951 18 S CB -0.067 63.086 63.200 -0.079 0.000 0.796 18 S HN 1.224 nan 8.310 nan 0.000 0.498 19 A N 0.293 122.891 122.820 -0.369 0.000 2.565 19 A HA 0.731 5.051 4.320 0.000 0.000 0.298 19 A C -0.251 176.972 177.584 -0.602 0.000 1.062 19 A CA -0.519 51.252 52.037 -0.442 0.000 0.723 19 A CB 0.269 19.153 19.000 -0.192 0.000 1.282 19 A HN 1.095 nan 8.150 nan 0.000 0.400 20 A N 1.604 123.950 122.820 -0.790 0.000 2.613 20 A HA 0.423 4.743 4.320 0.000 0.000 0.230 20 A C 1.426 178.737 177.584 -0.455 0.000 1.051 20 A CA 0.795 52.315 52.037 -0.863 0.000 0.754 20 A CB -0.395 17.987 19.000 -1.030 0.000 0.979 20 A HN 2.286 nan 8.150 nan 0.000 0.510 21 S N 2.229 117.741 115.700 -0.313 0.000 2.163 21 S HA 0.177 4.647 4.470 0.000 0.000 0.151 21 S C 1.222 175.799 174.600 -0.039 0.000 1.382 21 S CA 0.481 58.627 58.200 -0.090 0.000 2.383 21 S CB -1.147 62.069 63.200 0.028 0.000 0.325 21 S HN 1.798 nan 8.310 nan 0.000 0.349 22 S N 1.284 117.008 115.700 0.041 0.000 2.633 22 S HA 0.262 4.732 4.470 0.000 0.000 0.257 22 S C 1.183 175.828 174.600 0.075 0.000 1.265 22 S CA -0.104 58.124 58.200 0.046 0.000 0.980 22 S CB 0.161 63.391 63.200 0.049 0.000 1.017 22 S HN 0.939 nan 8.310 nan 0.000 0.577 23 S N -0.708 115.029 115.700 0.062 0.000 2.603 23 S HA 0.075 4.545 4.470 0.000 0.000 0.220 23 S C 0.934 175.591 174.600 0.095 0.000 0.967 23 S CA 0.418 58.662 58.200 0.073 0.000 0.920 23 S CB -0.720 62.510 63.200 0.050 0.000 0.773 23 S HN 0.736 nan 8.310 nan 0.000 0.529 24 N N 0.131 118.885 118.700 0.091 0.000 2.236 24 N HA 0.199 4.939 4.740 0.000 0.000 0.196 24 N C 0.842 176.399 175.510 0.077 0.000 1.114 24 N CA -0.336 52.759 53.050 0.075 0.000 0.859 24 N CB -0.267 38.245 38.487 0.042 0.000 0.982 24 N HN 0.469 nan 8.380 nan 0.000 0.493 25 Y N 0.321 120.613 120.300 -0.014 0.000 2.053 25 Y HA -0.327 4.223 4.550 0.000 0.000 0.277 25 Y C 2.059 177.918 175.900 -0.070 0.000 1.159 25 Y CA 1.908 59.976 58.100 -0.053 0.000 1.125 25 Y CB -0.566 37.863 38.460 -0.051 0.000 0.969 25 Y HN 0.134 nan 8.280 nan 0.000 0.492 26 c N 1.047 119.686 118.600 0.063 0.000 2.422 26 c HA -0.159 4.411 4.570 0.000 0.000 0.279 26 c C 2.472 176.508 174.090 -0.089 0.000 1.305 26 c CA 1.143 57.446 56.329 -0.043 0.000 1.757 26 c CB -1.404 41.185 42.510 0.132 0.000 1.962 26 c HN 0.639 nan 8.230 nan 0.000 0.499 27 N N 0.793 119.521 118.700 0.046 0.000 2.120 27 N HA -0.125 4.615 4.740 0.000 0.000 0.188 27 N C 1.825 177.327 175.510 -0.013 0.000 1.024 27 N CA 1.320 54.433 53.050 0.105 0.000 0.852 27 N CB -0.422 38.125 38.487 0.099 0.000 1.003 27 N HN 0.676 nan 8.380 nan 0.000 0.424 28 Q N -0.388 119.347 119.800 -0.108 0.000 2.062 28 Q HA 0.121 4.461 4.340 0.000 0.000 0.196 28 Q C 1.953 177.805 176.000 -0.247 0.000 0.967 28 Q CA 0.728 56.438 55.803 -0.155 0.000 0.832 28 Q CB 0.013 28.652 28.738 -0.165 0.000 0.899 28 Q HN 0.242 nan 8.270 nan 0.000 0.442 29 M N -0.009 119.326 119.600 -0.442 0.000 2.175 29 M HA -0.075 4.405 4.480 0.000 0.000 0.264 29 M C 2.010 178.121 176.300 -0.314 0.000 1.063 29 M CA 1.247 56.200 55.300 -0.578 0.000 1.119 29 M CB -0.460 31.411 32.600 -1.215 0.000 1.377 29 M HN 0.311 nan 8.290 nan 0.000 0.415 30 M N -0.633 118.833 119.600 -0.224 0.000 2.296 30 M HA -0.144 4.336 4.480 0.000 0.000 0.265 30 M C 1.994 178.257 176.300 -0.062 0.000 1.064 30 M CA 1.268 56.484 55.300 -0.140 0.000 1.109 30 M CB -1.021 31.328 32.600 -0.419 0.000 1.396 30 M HN 0.264 nan 8.290 nan 0.000 0.430 31 K N -0.158 120.208 120.400 -0.058 0.000 2.098 31 K HA -0.006 4.314 4.320 0.000 0.000 0.203 31 K C 2.020 178.594 176.600 -0.043 0.000 1.051 31 K CA 1.064 57.338 56.287 -0.020 0.000 0.957 31 K CB 0.287 32.780 32.500 -0.012 0.000 0.738 31 K HN 0.104 nan 8.250 nan 0.000 0.447 32 S N 0.889 116.537 115.700 -0.087 0.000 2.402 32 S HA -0.012 4.458 4.470 0.000 0.000 0.229 32 S C 1.418 175.975 174.600 -0.071 0.000 1.021 32 S CA 0.837 58.983 58.200 -0.089 0.000 0.974 32 S CB -0.037 63.081 63.200 -0.136 0.000 0.800 32 S HN 0.246 nan 8.310 nan 0.000 0.484 33 R N 1.444 121.904 120.500 -0.067 0.000 2.335 33 R HA 0.241 4.581 4.340 0.000 0.000 0.223 33 R C 0.114 176.400 176.300 -0.022 0.000 0.940 33 R CA -0.072 56.009 56.100 -0.032 0.000 1.086 33 R CB -1.309 29.004 30.300 0.022 0.000 1.073 33 R HN 0.393 nan 8.270 nan 0.000 0.504 34 N N 0.250 118.940 118.700 -0.017 0.000 2.735 34 N HA -0.175 4.565 4.740 0.000 0.000 0.248 34 N C -0.014 175.499 175.510 0.004 0.000 1.083 34 N CA 0.369 53.418 53.050 -0.001 0.000 0.703 34 N CB -1.126 37.359 38.487 -0.002 0.000 1.005 34 N HN 0.288 nan 8.380 nan 0.000 0.550 35 L N -1.261 119.963 121.223 0.001 0.000 2.607 35 L HA 0.167 4.507 4.340 0.000 0.000 0.228 35 L C 1.488 178.395 176.870 0.063 0.000 1.123 35 L CA 1.148 55.988 54.840 -0.000 0.000 0.890 35 L CB 0.058 42.084 42.059 -0.054 0.000 1.103 35 L HN 0.464 nan 8.230 nan 0.000 0.468 36 T N -5.434 109.180 114.554 0.100 0.000 3.200 36 T HA 0.108 4.458 4.350 0.000 0.000 0.284 36 T C 1.289 176.129 174.700 0.233 0.000 1.009 36 T CA -0.410 61.804 62.100 0.190 0.000 0.907 36 T CB 0.448 69.441 68.868 0.210 0.000 1.120 36 T HN 0.036 nan 8.240 nan 0.000 0.534 37 K N 1.363 121.856 120.400 0.155 0.000 1.984 37 K HA -0.090 4.230 4.320 0.000 0.000 0.209 37 K C 1.155 177.887 176.600 0.221 0.000 1.046 37 K CA 1.858 58.239 56.287 0.158 0.000 0.934 37 K CB 0.024 32.572 32.500 0.081 0.000 0.717 37 K HN 0.181 nan 8.250 nan 0.000 0.438 38 D N -0.614 119.845 120.400 0.098 0.000 2.201 38 D HA -0.013 4.627 4.640 0.000 0.000 0.209 38 D C 0.599 176.723 176.300 -0.294 0.000 0.961 38 D CA 0.673 54.663 54.000 -0.018 0.000 0.861 38 D CB 0.353 41.131 40.800 -0.036 0.000 0.997 38 D HN 0.139 nan 8.370 nan 0.000 0.486 39 R N -0.397 119.975 120.500 -0.212 0.000 2.663 39 R HA 0.313 4.653 4.340 0.000 0.000 0.267 39 R C -1.596 174.690 176.300 -0.023 0.000 1.038 39 R CA -0.618 55.282 56.100 -0.333 0.000 0.886 39 R CB 0.964 31.126 30.300 -0.229 0.000 1.249 39 R HN -0.064 nan 8.270 nan 0.000 0.463 40 c N 3.235 121.869 118.600 0.057 0.000 2.619 40 c HA 0.192 4.762 4.570 0.000 0.000 0.389 40 c C 0.642 174.823 174.090 0.152 0.000 1.314 40 c CA -0.307 56.133 56.329 0.186 0.000 1.678 40 c CB -0.579 42.013 42.510 0.135 0.000 2.398 40 c HN 0.636 nan 8.230 nan 0.000 0.582 41 K N 4.708 125.229 120.400 0.202 0.000 2.412 41 K HA 0.069 4.389 4.320 0.000 0.000 0.284 41 K C -1.501 175.230 176.600 0.219 0.000 1.046 41 K CA -0.834 55.538 56.287 0.142 0.000 0.999 41 K CB 0.671 33.214 32.500 0.071 0.000 0.941 41 K HN 0.353 nan 8.250 nan 0.000 0.474 42 P HA -0.226 nan 4.420 nan 0.000 0.214 42 P C -0.349 177.052 177.300 0.169 0.000 1.169 42 P CA 1.088 64.263 63.100 0.125 0.000 0.908 42 P CB 0.094 31.836 31.700 0.070 0.000 0.791 43 V N -4.884 115.100 119.914 0.117 0.000 2.925 43 V HA 0.777 4.897 4.120 0.000 0.000 0.311 43 V C -0.921 175.172 176.094 -0.000 0.000 1.104 43 V CA -1.057 61.291 62.300 0.081 0.000 0.954 43 V CB 2.091 33.951 31.823 0.062 0.000 1.022 43 V HN -0.051 nan 8.190 nan 0.000 0.427 44 N N 0.310 118.959 118.700 -0.084 0.000 2.636 44 N HA 0.716 5.456 4.740 0.000 0.000 0.261 44 N C -1.372 173.921 175.510 -0.361 0.000 1.195 44 N CA -0.189 52.711 53.050 -0.251 0.000 0.902 44 N CB 2.713 40.960 38.487 -0.400 0.000 1.627 44 N HN 0.984 nan 8.380 nan 0.000 0.491 45 T N 1.732 115.944 114.554 -0.570 0.000 2.861 45 T HA 0.551 4.901 4.350 0.000 0.000 0.287 45 T C -1.274 172.934 174.700 -0.820 0.000 1.003 45 T CA -0.256 61.447 62.100 -0.662 0.000 0.977 45 T CB 0.409 68.716 68.868 -0.935 0.000 0.996 45 T HN 0.244 nan 8.240 nan 0.000 0.448 46 F N 1.568 121.319 119.950 -0.332 0.000 2.458 46 F HA 0.594 5.121 4.527 -0.000 0.000 0.336 46 F C 0.019 175.522 175.800 -0.495 0.000 1.114 46 F CA -0.999 56.804 58.000 -0.329 0.000 0.987 46 F CB 1.526 40.447 39.000 -0.132 0.000 1.130 46 F HN 0.188 nan 8.300 nan 0.000 0.458 47 V N 3.697 123.476 119.914 -0.226 0.000 2.394 47 V HA 0.201 4.321 4.120 0.000 0.000 0.282 47 V C 0.417 176.379 176.094 -0.221 0.000 1.031 47 V CA -0.671 61.505 62.300 -0.206 0.000 0.881 47 V CB 1.144 32.981 31.823 0.022 0.000 0.982 47 V HN 0.736 nan 8.190 nan 0.000 0.451 48 H N 1.545 120.658 119.070 0.072 0.000 2.539 48 H HA 0.272 4.828 4.556 0.000 0.000 0.269 48 H C 0.642 175.998 175.328 0.047 0.000 0.980 48 H CA -0.094 55.982 56.048 0.047 0.000 1.152 48 H CB 0.498 30.261 29.762 0.002 0.000 1.407 48 H HN 0.605 nan 8.280 nan 0.000 0.564 49 E N 1.165 121.443 120.200 0.131 0.000 2.322 49 E HA 0.132 4.482 4.350 0.000 0.000 0.257 49 E C 0.697 177.357 176.600 0.100 0.000 1.155 49 E CA -0.326 56.138 56.400 0.105 0.000 0.936 49 E CB 0.974 30.730 29.700 0.093 0.000 1.130 49 E HN 0.213 nan 8.360 nan 0.000 0.465 50 S N -0.123 115.626 115.700 0.083 0.000 2.593 50 S HA 0.032 4.502 4.470 0.000 0.000 0.269 50 S C 1.112 175.764 174.600 0.087 0.000 1.334 50 S CA -0.598 57.648 58.200 0.076 0.000 1.015 50 S CB 0.619 63.855 63.200 0.059 0.000 0.912 50 S HN 0.469 nan 8.310 nan 0.000 0.541 51 L N 1.930 123.204 121.223 0.085 0.000 2.083 51 L HA 0.065 4.405 4.340 0.000 0.000 0.209 51 L C 2.604 179.517 176.870 0.071 0.000 1.083 51 L CA 2.238 57.135 54.840 0.096 0.000 0.752 51 L CB -1.430 40.682 42.059 0.089 0.000 0.899 51 L HN 0.959 nan 8.230 nan 0.000 0.433 52 A N -0.859 121.994 122.820 0.054 0.000 1.902 52 A HA -0.223 4.097 4.320 0.000 0.000 0.217 52 A C 1.980 179.587 177.584 0.038 0.000 1.181 52 A CA 1.946 54.007 52.037 0.039 0.000 0.623 52 A CB -0.759 18.262 19.000 0.035 0.000 0.818 52 A HN 0.496 nan 8.150 nan 0.000 0.443 53 D N -0.524 119.905 120.400 0.050 0.000 2.144 53 D HA -0.065 4.575 4.640 0.000 0.000 0.200 53 D C 2.002 178.332 176.300 0.050 0.000 0.978 53 D CA 1.266 55.297 54.000 0.051 0.000 0.833 53 D CB -0.241 40.595 40.800 0.060 0.000 0.961 53 D HN 0.235 nan 8.370 nan 0.000 0.470 54 V N 0.546 120.502 119.914 0.069 0.000 2.488 54 V HA -0.167 3.953 4.120 0.000 0.000 0.246 54 V C 2.333 178.428 176.094 0.000 0.000 1.046 54 V CA 1.269 63.616 62.300 0.079 0.000 1.053 54 V CB -0.425 31.509 31.823 0.185 0.000 0.679 54 V HN 0.153 nan 8.190 nan 0.000 0.458 55 Q N -0.052 119.744 119.800 -0.007 0.000 2.224 55 Q HA -0.096 4.244 4.340 0.000 0.000 0.203 55 Q C 2.314 178.268 176.000 -0.077 0.000 0.970 55 Q CA 1.465 57.229 55.803 -0.065 0.000 0.865 55 Q CB -0.319 28.399 28.738 -0.032 0.000 0.922 55 Q HN 0.670 nan 8.270 nan 0.000 0.445 56 A N 0.163 122.961 122.820 -0.037 0.000 2.121 56 A HA -0.079 4.241 4.320 0.000 0.000 0.218 56 A C 2.129 179.675 177.584 -0.063 0.000 1.154 56 A CA 0.742 52.760 52.037 -0.031 0.000 0.679 56 A CB -0.258 18.747 19.000 0.009 0.000 0.795 56 A HN 0.204 nan 8.150 nan 0.000 0.458 57 V N -1.007 118.858 119.914 -0.082 0.000 2.720 57 V HA -0.272 3.849 4.120 0.000 0.000 0.256 57 V C 2.228 178.202 176.094 -0.201 0.000 1.082 57 V CA 1.663 63.899 62.300 -0.108 0.000 1.101 57 V CB -1.140 30.638 31.823 -0.075 0.000 0.693 57 V HN 0.711 nan 8.190 nan 0.000 0.479 58 c N 0.730 119.146 118.600 -0.307 0.000 2.449 58 c HA -0.020 4.550 4.570 0.000 0.000 0.283 58 c C 2.531 176.218 174.090 -0.672 0.000 1.453 58 c CA 1.061 57.012 56.329 -0.629 0.000 1.779 58 c CB -1.423 40.804 42.510 -0.471 0.000 1.779 58 c HN 0.734 nan 8.230 nan 0.000 0.546 59 S N -1.452 114.065 115.700 -0.305 0.000 2.578 59 S HA 0.192 4.662 4.470 0.000 0.000 0.231 59 S C 0.452 175.039 174.600 -0.023 0.000 0.994 59 S CA -0.346 57.768 58.200 -0.144 0.000 0.956 59 S CB 0.009 63.180 63.200 -0.049 0.000 0.870 59 S HN 0.694 nan 8.310 nan 0.000 0.494 60 Q N 1.457 121.218 119.800 -0.064 0.000 2.931 60 Q HA 0.357 4.697 4.340 0.000 0.000 0.198 60 Q C -0.259 175.707 176.000 -0.057 0.000 1.137 60 Q CA -0.728 55.000 55.803 -0.125 0.000 0.590 60 Q CB 0.214 28.695 28.738 -0.428 0.000 4.856 60 Q HN 0.231 nan 8.270 nan 0.000 0.348 61 K N 2.480 122.634 120.400 -0.410 0.000 2.363 61 K HA 0.003 4.323 4.320 0.000 0.000 0.289 61 K C -0.531 176.049 176.600 -0.034 0.000 1.063 61 K CA 0.107 56.316 56.287 -0.129 0.000 0.967 61 K CB -0.071 32.305 32.500 -0.205 0.000 0.987 61 K HN 0.393 nan 8.250 nan 0.000 0.473 62 N N 4.037 122.740 118.700 0.006 0.000 2.431 62 N HA 0.058 4.798 4.740 0.000 0.000 0.265 62 N C -0.626 174.757 175.510 -0.211 0.000 1.184 62 N CA -0.388 52.524 53.050 -0.231 0.000 0.943 62 N CB 0.626 39.049 38.487 -0.107 0.000 1.080 62 N HN 0.315 nan 8.380 nan 0.000 0.477 63 V N 0.629 120.365 119.914 -0.295 0.000 3.102 63 V HA 0.809 4.929 4.120 0.000 0.000 0.312 63 V C -0.052 175.922 176.094 -0.200 0.000 1.135 63 V CA -1.239 60.945 62.300 -0.194 0.000 1.022 63 V CB 1.068 32.796 31.823 -0.158 0.000 1.056 63 V HN 0.640 nan 8.190 nan 0.000 0.436 64 A N 0.777 123.518 122.820 -0.132 0.000 2.425 64 A HA 0.559 4.879 4.320 0.000 0.000 0.249 64 A C 0.400 177.922 177.584 -0.102 0.000 1.084 64 A CA -0.113 51.859 52.037 -0.109 0.000 0.781 64 A CB -0.165 18.791 19.000 -0.073 0.000 1.019 64 A HN 1.156 nan 8.150 nan 0.000 0.490 65 c N 1.611 120.159 118.600 -0.088 0.000 2.595 65 c HA 0.219 4.789 4.570 0.000 0.000 0.384 65 c C 2.038 176.107 174.090 -0.034 0.000 1.289 65 c CA -0.509 55.785 56.329 -0.057 0.000 2.372 65 c CB 0.444 42.931 42.510 -0.037 0.000 2.593 65 c HN 1.050 nan 8.230 nan 0.000 0.639 66 K N 1.524 121.918 120.400 -0.010 0.000 2.152 66 K HA -0.176 4.144 4.320 0.000 0.000 0.206 66 K C 1.455 178.052 176.600 -0.005 0.000 1.048 66 K CA 1.957 58.244 56.287 -0.000 0.000 0.933 66 K CB -0.146 32.369 32.500 0.026 0.000 0.721 66 K HN 0.772 nan 8.250 nan 0.000 0.447 67 N N -0.726 117.967 118.700 -0.011 0.000 2.398 67 N HA -0.007 4.733 4.740 0.000 0.000 0.188 67 N C 0.979 176.474 175.510 -0.025 0.000 1.122 67 N CA 1.034 54.071 53.050 -0.021 0.000 0.866 67 N CB 0.633 39.097 38.487 -0.038 0.000 0.970 67 N HN 0.235 nan 8.380 nan 0.000 0.462 68 G N -0.960 107.823 108.800 -0.027 0.000 2.195 68 G HA2 -0.269 3.691 3.960 0.000 0.000 0.224 68 G HA3 -0.269 3.691 3.960 0.000 0.000 0.224 68 G C -0.188 174.692 174.900 -0.033 0.000 0.990 68 G CA -0.004 45.079 45.100 -0.029 0.000 0.639 68 G HN 0.465 nan 8.290 nan 0.000 0.514 69 Q N 0.178 119.957 119.800 -0.036 0.000 2.443 69 Q HA 0.467 4.807 4.340 0.000 0.000 0.232 69 Q C 1.642 177.611 176.000 -0.051 0.000 1.026 69 Q CA 0.669 56.451 55.803 -0.035 0.000 0.924 69 Q CB 0.597 29.317 28.738 -0.030 0.000 1.256 69 Q HN 0.449 nan 8.270 nan 0.000 0.519 70 T N -2.799 111.727 114.554 -0.047 0.000 3.086 70 T HA 0.002 4.352 4.350 0.000 0.000 0.250 70 T C 0.615 175.243 174.700 -0.120 0.000 1.074 70 T CA -0.150 61.903 62.100 -0.077 0.000 0.988 70 T CB -0.073 68.766 68.868 -0.048 0.000 0.988 70 T HN 0.605 nan 8.240 nan 0.000 0.530 71 N N 0.792 119.446 118.700 -0.077 0.000 2.389 71 N HA 0.121 4.861 4.740 0.000 0.000 0.237 71 N C -0.536 174.854 175.510 -0.200 0.000 1.148 71 N CA -0.445 52.581 53.050 -0.041 0.000 0.854 71 N CB -0.846 37.725 38.487 0.140 0.000 1.115 71 N HN 0.296 nan 8.380 nan 0.000 0.492 72 c N 0.809 119.163 118.600 -0.410 0.000 2.358 72 c HA 0.556 5.126 4.570 0.000 0.000 0.342 72 c C -0.652 172.995 174.090 -0.738 0.000 1.234 72 c CA -0.513 55.584 56.329 -0.388 0.000 1.969 72 c CB -0.424 41.956 42.510 -0.216 0.000 2.346 72 c HN 0.400 nan 8.230 nan 0.000 0.525 73 Y N 1.077 121.296 120.300 -0.136 0.000 2.442 73 Y HA 0.509 5.059 4.550 0.000 0.000 0.344 73 Y C 0.044 175.825 175.900 -0.199 0.000 0.976 73 Y CA -0.478 57.530 58.100 -0.154 0.000 1.040 73 Y CB 1.092 39.467 38.460 -0.143 0.000 1.228 73 Y HN 0.607 nan 8.280 nan 0.000 0.451 74 Q N 1.965 121.701 119.800 -0.107 0.000 2.282 74 Q HA 0.510 4.850 4.340 0.000 0.000 0.260 74 Q C -0.581 175.288 176.000 -0.218 0.000 0.964 74 Q CA -0.870 54.840 55.803 -0.154 0.000 0.880 74 Q CB 1.308 29.946 28.738 -0.166 0.000 1.286 74 Q HN 0.814 nan 8.270 nan 0.000 0.445 75 S N 2.794 118.429 115.700 -0.110 0.000 2.549 75 S HA 0.100 4.570 4.470 0.000 0.000 0.279 75 S C 0.290 174.901 174.600 0.019 0.000 1.321 75 S CA -0.377 57.780 58.200 -0.071 0.000 1.054 75 S CB 0.407 63.638 63.200 0.051 0.000 0.899 75 S HN 0.666 nan 8.310 nan 0.000 0.497 76 Y N 2.232 122.610 120.300 0.130 0.000 2.314 76 Y HA 0.052 4.602 4.550 0.000 0.000 0.293 76 Y C 1.810 177.850 175.900 0.234 0.000 1.129 76 Y CA 0.757 58.931 58.100 0.123 0.000 1.201 76 Y CB -0.620 37.884 38.460 0.072 0.000 0.999 76 Y HN 0.855 nan 8.280 nan 0.000 0.541 77 S N -0.721 115.181 115.700 0.336 0.000 2.638 77 S HA 0.470 4.940 4.470 0.000 0.000 0.298 77 S C 0.067 174.684 174.600 0.030 0.000 1.111 77 S CA -0.661 57.657 58.200 0.197 0.000 1.027 77 S CB 1.564 64.840 63.200 0.125 0.000 1.064 77 S HN 0.223 nan 8.310 nan 0.000 0.525 78 T N 0.276 114.715 114.554 -0.192 0.000 2.918 78 T HA 0.517 4.867 4.350 0.000 0.000 0.302 78 T C -0.037 174.606 174.700 -0.096 0.000 1.045 78 T CA -0.561 61.345 62.100 -0.323 0.000 1.114 78 T CB -0.100 68.580 68.868 -0.313 0.000 0.965 78 T HN 0.673 nan 8.240 nan 0.000 0.540 79 M N 1.960 121.528 119.600 -0.054 0.000 2.602 79 M HA 0.369 4.849 4.480 0.000 0.000 0.312 79 M C 0.261 176.579 176.300 0.031 0.000 1.181 79 M CA -0.910 54.401 55.300 0.018 0.000 0.910 79 M CB 2.487 35.122 32.600 0.058 0.000 1.723 79 M HN 0.744 nan 8.290 nan 0.000 0.459 80 S N 3.202 118.937 115.700 0.060 0.000 2.455 80 S HA 0.532 5.002 4.470 0.000 0.000 0.278 80 S C -0.638 174.029 174.600 0.113 0.000 1.216 80 S CA -0.559 57.699 58.200 0.097 0.000 1.055 80 S CB -0.522 62.753 63.200 0.125 0.000 0.939 80 S HN 0.525 nan 8.310 nan 0.000 0.494 81 I N 1.945 122.566 120.570 0.086 0.000 3.145 81 I HA 0.766 4.936 4.170 0.000 0.000 0.313 81 I C -0.767 175.372 176.117 0.038 0.000 1.122 81 I CA -0.797 60.493 61.300 -0.016 0.000 0.987 81 I CB 2.512 40.505 38.000 -0.012 0.000 1.236 81 I HN 0.312 nan 8.210 nan 0.000 0.453 82 T N 1.273 115.819 114.554 -0.014 0.000 2.937 82 T HA 0.306 4.656 4.350 0.000 0.000 0.297 82 T C -1.373 173.368 174.700 0.068 0.000 0.991 82 T CA -0.313 61.835 62.100 0.081 0.000 0.990 82 T CB 1.194 70.160 68.868 0.165 0.000 0.991 82 T HN 0.648 nan 8.240 nan 0.000 0.440 83 D N 1.762 122.198 120.400 0.059 0.000 2.232 83 D HA 0.400 5.040 4.640 0.000 0.000 0.242 83 D C -0.679 175.678 176.300 0.096 0.000 1.093 83 D CA -0.372 53.650 54.000 0.037 0.000 0.845 83 D CB 0.973 41.795 40.800 0.036 0.000 1.124 83 D HN 0.509 nan 8.370 nan 0.000 0.467 84 c N 4.458 123.105 118.600 0.077 0.000 2.298 84 c HA 0.604 5.174 4.570 0.000 0.000 0.323 84 c C 0.321 174.519 174.090 0.180 0.000 1.284 84 c CA -0.832 55.572 56.329 0.124 0.000 1.577 84 c CB 0.387 42.903 42.510 0.009 0.000 2.249 84 c HN 0.542 nan 8.230 nan 0.000 0.497 85 R N 1.832 122.499 120.500 0.279 0.000 2.575 85 R HA 0.349 4.690 4.340 0.000 0.000 0.293 85 R C -0.496 175.954 176.300 0.249 0.000 0.983 85 R CA -0.353 55.897 56.100 0.250 0.000 0.887 85 R CB 1.208 31.587 30.300 0.132 0.000 1.184 85 R HN 0.888 nan 8.270 nan 0.000 0.445 86 E N 2.326 122.601 120.200 0.125 0.000 2.376 86 E HA 0.008 4.358 4.350 0.000 0.000 0.266 86 E C -0.254 176.287 176.600 -0.098 0.000 1.009 86 E CA 0.028 56.321 56.400 -0.178 0.000 0.902 86 E CB 0.766 30.364 29.700 -0.169 0.000 0.972 86 E HN 0.639 nan 8.360 nan 0.000 0.439 87 T N 0.808 115.277 114.554 -0.141 0.000 2.814 87 T HA 0.338 4.688 4.350 0.000 0.000 0.284 87 T C 1.196 175.858 174.700 -0.064 0.000 0.998 87 T CA -0.288 61.771 62.100 -0.069 0.000 0.935 87 T CB 1.284 70.119 68.868 -0.055 0.000 1.167 87 T HN 0.471 nan 8.240 nan 0.000 0.545 88 G N -0.039 108.738 108.800 -0.037 0.000 2.426 88 G HA2 -0.051 3.909 3.960 0.000 0.000 0.214 88 G HA3 -0.051 3.909 3.960 0.000 0.000 0.214 88 G C 1.687 176.569 174.900 -0.031 0.000 1.156 88 G CA 0.576 45.659 45.100 -0.029 0.000 0.802 88 G HN 0.887 nan 8.290 nan 0.000 0.534 89 S N -0.083 115.598 115.700 -0.033 0.000 2.561 89 S HA 0.140 4.611 4.470 0.000 0.000 0.225 89 S C 1.289 175.864 174.600 -0.041 0.000 0.977 89 S CA 0.507 58.690 58.200 -0.030 0.000 0.926 89 S CB -0.097 63.089 63.200 -0.023 0.000 0.769 89 S HN 0.169 nan 8.310 nan 0.000 0.533 90 S N 2.480 118.140 115.700 -0.067 0.000 2.443 90 S HA 0.299 4.769 4.470 0.000 0.000 0.284 90 S C -0.651 173.920 174.600 -0.049 0.000 1.206 90 S CA -0.391 57.754 58.200 -0.091 0.000 1.074 90 S CB -0.203 62.886 63.200 -0.186 0.000 0.963 90 S HN 0.250 nan 8.310 nan 0.000 0.501 91 K N 4.394 124.780 120.400 -0.023 0.000 2.471 91 K HA 0.157 4.477 4.320 0.000 0.000 0.252 91 K C -0.922 175.706 176.600 0.047 0.000 0.938 91 K CA -0.640 55.658 56.287 0.020 0.000 0.796 91 K CB 1.306 33.812 32.500 0.010 0.000 1.161 91 K HN 0.741 nan 8.250 nan 0.000 0.425 92 Y N 5.364 125.647 120.300 -0.028 0.000 2.712 92 Y HA -0.009 4.541 4.550 0.000 0.000 0.333 92 Y C -0.736 175.159 175.900 -0.008 0.000 1.225 92 Y CA -0.684 57.408 58.100 -0.013 0.000 1.499 92 Y CB 0.660 39.117 38.460 -0.006 0.000 1.288 92 Y HN 0.503 nan 8.280 nan 0.000 0.575 93 P HA -0.018 nan 4.420 nan 0.000 0.241 93 P C -0.847 176.296 177.300 -0.261 0.000 1.191 93 P CA 0.661 63.316 63.100 -0.742 0.000 0.771 93 P CB 0.147 31.453 31.700 -0.657 0.000 0.929 94 N N 0.396 119.010 118.700 -0.143 0.000 3.034 94 N HA 0.140 4.880 4.740 0.000 0.000 0.265 94 N C -0.523 174.965 175.510 -0.036 0.000 1.166 94 N CA -0.345 52.665 53.050 -0.067 0.000 1.081 94 N CB -0.235 38.218 38.487 -0.056 0.000 1.378 94 N HN 0.117 nan 8.380 nan 0.000 0.520 95 c N 1.851 120.450 118.600 -0.001 0.000 2.482 95 c HA 0.594 5.164 4.570 0.000 0.000 0.378 95 c C 1.054 175.087 174.090 -0.095 0.000 1.284 95 c CA -1.103 55.199 56.329 -0.045 0.000 1.826 95 c CB -1.302 41.261 42.510 0.089 0.000 2.473 95 c HN 0.573 nan 8.230 nan 0.000 0.562 96 A N 3.741 126.419 122.820 -0.237 0.000 2.317 96 A HA 0.825 5.145 4.320 0.000 0.000 0.327 96 A C -1.117 176.253 177.584 -0.357 0.000 1.178 96 A CA -0.298 51.645 52.037 -0.157 0.000 0.817 96 A CB 0.505 19.454 19.000 -0.084 0.000 1.189 96 A HN 0.820 nan 8.150 nan 0.000 0.489 97 Y N 0.358 120.680 120.300 0.036 0.000 2.570 97 Y HA 0.527 5.077 4.550 0.000 0.000 0.345 97 Y C 0.254 176.186 175.900 0.054 0.000 1.014 97 Y CA -0.704 57.426 58.100 0.049 0.000 1.063 97 Y CB 2.179 40.676 38.460 0.063 0.000 1.272 97 Y HN 0.652 nan 8.280 nan 0.000 0.477 98 K N 1.299 121.837 120.400 0.231 0.000 2.240 98 K HA 0.426 4.746 4.320 0.000 0.000 0.271 98 K C -1.120 175.582 176.600 0.170 0.000 1.018 98 K CA -0.330 56.048 56.287 0.153 0.000 0.874 98 K CB 0.804 33.366 32.500 0.104 0.000 1.098 98 K HN 0.709 nan 8.250 nan 0.000 0.458 99 T N 3.033 117.677 114.554 0.149 0.000 2.771 99 T HA 0.236 4.586 4.350 0.000 0.000 0.291 99 T C -0.731 174.025 174.700 0.093 0.000 0.954 99 T CA -0.227 61.963 62.100 0.149 0.000 1.045 99 T CB 1.167 70.135 68.868 0.168 0.000 0.917 99 T HN 0.493 nan 8.240 nan 0.000 0.484 100 T N 4.486 119.090 114.554 0.084 0.000 2.906 100 T HA 0.314 4.664 4.350 0.000 0.000 0.302 100 T C -0.255 174.467 174.700 0.037 0.000 1.002 100 T CA -0.781 61.350 62.100 0.052 0.000 0.988 100 T CB 1.304 70.204 68.868 0.054 0.000 0.972 100 T HN 0.489 nan 8.240 nan 0.000 0.447 101 Q N 1.512 121.319 119.800 0.012 0.000 2.259 101 Q HA 0.771 5.111 4.340 0.000 0.000 0.246 101 Q C -0.334 175.676 176.000 0.016 0.000 0.920 101 Q CA -0.658 55.147 55.803 0.003 0.000 0.895 101 Q CB 1.551 30.269 28.738 -0.034 0.000 1.220 101 Q HN 0.842 nan 8.270 nan 0.000 0.439 102 A N 2.403 125.238 122.820 0.026 0.000 2.586 102 A HA 0.506 4.826 4.320 0.000 0.000 0.290 102 A C -1.597 176.001 177.584 0.024 0.000 1.086 102 A CA -0.890 51.161 52.037 0.023 0.000 0.665 102 A CB 1.484 20.502 19.000 0.029 0.000 1.279 102 A HN 0.746 nan 8.150 nan 0.000 0.423 103 N N 1.206 119.911 118.700 0.008 0.000 2.682 103 N HA 0.374 5.114 4.740 0.000 0.000 0.252 103 N C -1.316 174.169 175.510 -0.042 0.000 1.081 103 N CA -0.189 52.854 53.050 -0.012 0.000 0.844 103 N CB 1.444 39.919 38.487 -0.019 0.000 1.167 103 N HN 0.568 nan 8.380 nan 0.000 0.523 104 K N 0.267 120.646 120.400 -0.036 0.000 2.433 104 K HA 0.438 4.758 4.320 0.000 0.000 0.252 104 K C -0.595 175.956 176.600 -0.081 0.000 1.015 104 K CA -0.780 55.478 56.287 -0.049 0.000 0.860 104 K CB 1.968 34.495 32.500 0.045 0.000 1.359 104 K HN 0.307 nan 8.250 nan 0.000 0.452 105 H N 1.462 120.554 119.070 0.036 0.000 2.683 105 H HA 0.189 4.745 4.556 -0.000 0.000 0.339 105 H C 0.012 175.337 175.328 -0.006 0.000 1.081 105 H CA -0.100 55.957 56.048 0.016 0.000 1.432 105 H CB 0.571 30.333 29.762 -0.000 0.000 1.462 105 H HN 0.483 nan 8.280 nan 0.000 0.557 106 I N 0.475 121.094 120.570 0.082 0.000 2.498 106 I HA 0.480 4.650 4.170 0.000 0.000 0.301 106 I C -0.442 175.554 176.117 -0.203 0.000 0.984 106 I CA -0.773 60.492 61.300 -0.058 0.000 1.204 106 I CB 1.319 39.349 38.000 0.049 0.000 1.362 106 I HN 0.327 nan 8.210 nan 0.000 0.471 107 I N 6.418 126.721 120.570 -0.446 0.000 2.410 107 I HA 0.466 4.636 4.170 0.000 0.000 0.286 107 I C -0.442 175.354 176.117 -0.534 0.000 1.009 107 I CA -0.897 60.176 61.300 -0.378 0.000 1.111 107 I CB 1.850 39.678 38.000 -0.288 0.000 1.262 107 I HN 0.576 nan 8.210 nan 0.000 0.443 108 V N 2.783 122.505 119.914 -0.320 0.000 2.914 108 V HA 0.928 5.048 4.120 0.000 0.000 0.314 108 V C -0.090 175.926 176.094 -0.128 0.000 1.084 108 V CA -0.734 61.400 62.300 -0.276 0.000 0.963 108 V CB 1.744 33.412 31.823 -0.258 0.000 1.025 108 V HN 0.725 nan 8.190 nan 0.000 0.432 109 A N 2.149 124.919 122.820 -0.083 0.000 2.290 109 A HA 0.765 5.085 4.320 0.000 0.000 0.310 109 A C -0.113 177.399 177.584 -0.119 0.000 1.202 109 A CA -0.336 51.693 52.037 -0.014 0.000 0.837 109 A CB 0.441 19.497 19.000 0.093 0.000 1.139 109 A HN 1.156 nan 8.150 nan 0.000 0.509 110 c N 1.549 120.054 118.600 -0.159 0.000 2.493 110 c HA 0.850 5.420 4.570 0.000 0.000 0.326 110 c C 0.205 173.966 174.090 -0.548 0.000 1.200 110 c CA -0.460 55.545 56.329 -0.540 0.000 1.739 110 c CB 0.837 42.729 42.510 -1.031 0.000 2.300 110 c HN 0.975 nan 8.230 nan 0.000 0.500 111 E N -0.010 119.921 120.200 -0.449 0.000 2.445 111 E HA 0.602 4.952 4.350 0.000 0.000 0.279 111 E C -0.223 176.393 176.600 0.026 0.000 1.018 111 E CA -0.206 56.149 56.400 -0.075 0.000 0.816 111 E CB 2.295 31.990 29.700 -0.009 0.000 1.356 111 E HN 1.267 nan 8.360 nan 0.000 0.462 112 G N 1.504 110.396 108.800 0.154 0.000 2.728 112 G HA2 -0.190 3.770 3.960 0.000 0.000 0.294 112 G HA3 -0.190 3.770 3.960 0.000 0.000 0.294 112 G C -0.943 174.051 174.900 0.155 0.000 1.342 112 G CA -0.345 44.827 45.100 0.121 0.000 0.866 112 G HN 0.482 nan 8.290 nan 0.000 0.534 113 N N 1.334 120.086 118.700 0.086 0.000 2.576 113 N HA 0.571 5.312 4.740 0.000 0.000 0.269 113 N C -1.489 174.048 175.510 0.045 0.000 1.058 113 N CA -1.009 52.079 53.050 0.064 0.000 0.860 113 N CB 0.974 39.484 38.487 0.038 0.000 1.249 113 N HN 0.745 nan 8.380 nan 0.000 0.525 114 P HA 0.095 nan 4.420 nan 0.000 0.271 114 P C -0.799 176.562 177.300 0.101 0.000 1.218 114 P CA -0.173 62.964 63.100 0.061 0.000 0.780 114 P CB 0.556 32.277 31.700 0.035 0.000 0.901 115 Y N 2.877 123.143 120.300 -0.056 0.000 2.680 115 Y HA 0.241 4.791 4.550 0.000 0.000 0.356 115 Y C 0.363 176.197 175.900 -0.110 0.000 1.122 115 Y CA -0.256 57.796 58.100 -0.081 0.000 1.509 115 Y CB -0.498 37.899 38.460 -0.104 0.000 1.245 115 Y HN 0.197 nan 8.280 nan 0.000 0.513 116 V N 4.144 123.922 119.914 -0.227 0.000 3.046 116 V HA 0.735 4.855 4.120 0.000 0.000 0.316 116 V C -2.868 172.987 176.094 -0.397 0.000 1.104 116 V CA -3.409 58.736 62.300 -0.259 0.000 1.006 116 V CB 2.016 33.762 31.823 -0.129 0.000 1.058 116 V HN 0.413 nan 8.190 nan 0.000 0.440 117 P HA 0.313 nan 4.420 nan 0.000 0.271 117 P C 0.442 177.357 177.300 -0.641 0.000 1.216 117 P CA 0.144 62.791 63.100 -0.756 0.000 0.771 117 P CB 1.129 32.028 31.700 -1.335 0.000 0.864 118 V N -0.364 119.347 119.914 -0.339 0.000 3.485 118 V HA 0.382 4.502 4.120 0.000 0.000 0.280 118 V C -0.022 176.256 176.094 0.306 0.000 1.495 118 V CA 0.358 62.668 62.300 0.017 0.000 1.018 118 V CB -0.647 31.185 31.823 0.015 0.000 0.818 118 V HN 0.542 nan 8.190 nan 0.000 0.436 119 H N -0.216 118.946 119.070 0.153 0.000 3.038 119 H HA 0.594 5.150 4.556 0.000 0.000 0.362 119 H C -1.969 173.514 175.328 0.258 0.000 1.167 119 H CA -1.028 55.178 56.048 0.263 0.000 1.197 119 H CB 1.972 31.796 29.762 0.103 0.000 1.840 119 H HN 0.150 nan 8.280 nan 0.000 0.540 120 F N 4.368 124.005 119.950 -0.522 0.000 2.391 120 F HA 0.228 4.755 4.527 0.000 0.000 0.359 120 F C 0.469 175.767 175.800 -0.836 0.000 1.122 120 F CA -0.165 57.490 58.000 -0.575 0.000 1.120 120 F CB 1.001 39.400 39.000 -1.002 0.000 1.142 120 F HN 0.771 nan 8.300 nan 0.000 0.483 121 D N 3.493 123.436 120.400 -0.760 0.000 2.269 121 D HA 0.358 4.998 4.640 0.000 0.000 0.220 121 D C -0.146 175.999 176.300 -0.258 0.000 0.962 121 D CA 1.196 54.957 54.000 -0.398 0.000 0.884 121 D CB 0.462 41.150 40.800 -0.188 0.000 1.023 121 D HN 0.586 nan 8.370 nan 0.000 0.484 122 A N -1.202 121.353 122.820 -0.442 0.000 2.540 122 A HA 0.610 4.930 4.320 0.000 0.000 0.291 122 A C -1.522 175.935 177.584 -0.211 0.000 1.083 122 A CA -0.299 51.629 52.037 -0.182 0.000 0.650 122 A CB 1.023 19.966 19.000 -0.096 0.000 1.292 122 A HN 0.161 nan 8.150 nan 0.000 0.435 123 S N -0.274 115.445 115.700 0.032 0.000 2.594 123 S HA 0.764 5.234 4.470 0.000 0.000 0.296 123 S C -0.285 174.355 174.600 0.068 0.000 1.124 123 S CA -0.006 58.250 58.200 0.093 0.000 1.011 123 S CB 0.662 63.994 63.200 0.219 0.000 1.016 123 S HN 2.125 nan 8.310 nan 0.000 0.485 124 V N 0.000 119.960 119.914 0.077 0.000 2.409 124 V HA 0.000 4.120 4.120 0.000 0.000 0.244 124 V CA 0.000 62.351 62.300 0.085 0.000 1.235 124 V CB 0.000 31.849 31.823 0.042 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556