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 3dxh_1_B 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 0.000 176.611 176.600 0.019 0.000 0.988 1 K CA 0.000 56.296 56.287 0.015 0.000 0.838 1 K CB 0.000 32.510 32.500 0.016 0.000 1.064 2 E N 2.410 122.622 120.200 0.020 0.000 2.366 2 E HA 0.031 4.376 4.350 -0.009 0.000 0.266 2 E C -0.213 176.407 176.600 0.033 0.000 1.015 2 E CA -0.053 56.362 56.400 0.026 0.000 0.906 2 E CB 0.712 30.426 29.700 0.025 0.000 0.979 2 E HN 0.501 nan 8.360 nan 0.000 0.443 3 T N 1.448 116.024 114.554 0.036 0.000 2.860 3 T HA 0.274 4.618 4.350 -0.009 0.000 0.299 3 T C 1.228 175.963 174.700 0.058 0.000 1.045 3 T CA -0.162 61.963 62.100 0.041 0.000 1.071 3 T CB 1.550 70.441 68.868 0.038 0.000 0.985 3 T HN 0.505 nan 8.240 nan 0.000 0.537 4 A N 1.715 124.572 122.820 0.061 0.000 1.902 4 A HA 0.154 4.468 4.320 -0.009 0.000 0.217 4 A C 2.680 180.334 177.584 0.118 0.000 1.181 4 A CA 1.863 53.952 52.037 0.088 0.000 0.623 4 A CB -1.549 17.493 19.000 0.071 0.000 0.818 4 A HN 1.284 nan 8.150 nan 0.000 0.443 5 A N -0.217 122.651 122.820 0.080 0.000 1.902 5 A HA 0.154 4.468 4.320 -0.009 0.000 0.217 5 A C 2.489 180.162 177.584 0.148 0.000 1.181 5 A CA 2.108 54.198 52.037 0.089 0.000 0.623 5 A CB -0.947 18.074 19.000 0.034 0.000 0.818 5 A HN 1.052 nan 8.150 nan 0.000 0.443 6 A N -0.283 122.600 122.820 0.105 0.000 1.930 6 A HA -0.123 4.191 4.320 -0.009 0.000 0.217 6 A C 2.111 179.753 177.584 0.096 0.000 1.175 6 A CA 1.901 53.994 52.037 0.093 0.000 0.627 6 A CB -0.430 18.605 19.000 0.059 0.000 0.815 6 A HN 0.558 nan 8.150 nan 0.000 0.443 7 K N -1.334 119.125 120.400 0.099 0.000 2.057 7 K HA -0.176 4.139 4.320 -0.009 0.000 0.207 7 K C 1.768 178.420 176.600 0.086 0.000 1.049 7 K CA 1.713 58.044 56.287 0.073 0.000 0.931 7 K CB -0.351 32.198 32.500 0.082 0.000 0.714 7 K HN 0.417 nan 8.250 nan 0.000 0.440 8 F N 2.043 122.027 119.950 0.057 0.000 2.134 8 F HA -0.159 4.364 4.527 -0.008 0.000 0.299 8 F C 1.830 177.678 175.800 0.080 0.000 1.097 8 F CA 1.679 59.752 58.000 0.123 0.000 1.264 8 F CB 0.050 39.130 39.000 0.134 0.000 1.001 8 F HN 0.133 nan 8.300 nan 0.000 0.479 9 E N -0.056 120.279 120.200 0.225 0.000 2.077 9 E HA -0.260 4.085 4.350 -0.009 0.000 0.193 9 E C 2.312 178.902 176.600 -0.017 0.000 0.989 9 E CA 1.159 57.629 56.400 0.117 0.000 0.800 9 E CB -0.300 29.489 29.700 0.149 0.000 0.746 9 E HN 0.407 nan 8.360 nan 0.000 0.452 10 R N 0.997 121.478 120.500 -0.032 0.000 2.081 10 R HA -0.163 4.171 4.340 -0.009 0.000 0.235 10 R C 2.129 178.340 176.300 -0.148 0.000 1.131 10 R CA 1.540 57.606 56.100 -0.056 0.000 0.960 10 R CB 0.088 30.362 30.300 -0.043 0.000 0.856 10 R HN 0.192 nan 8.270 nan 0.000 0.436 11 Q N -1.581 117.999 119.800 -0.366 0.000 2.269 11 Q HA -0.059 4.276 4.340 -0.009 0.000 0.201 11 Q C 0.923 176.268 176.000 -1.091 0.000 0.946 11 Q CA 0.792 56.149 55.803 -0.743 0.000 0.877 11 Q CB 0.486 28.602 28.738 -1.037 0.000 0.963 11 Q HN 0.580 nan 8.270 nan 0.000 0.472 12 H N -2.008 116.711 119.070 -0.585 0.000 3.360 12 H HA 0.256 4.807 4.556 -0.009 0.000 0.262 12 H C 0.043 175.163 175.328 -0.346 0.000 1.149 12 H CA -0.005 55.596 56.048 -0.745 0.000 1.181 12 H CB 0.965 30.008 29.762 -1.198 0.000 1.564 12 H HN 0.079 nan 8.280 nan 0.000 0.565 13 M N 1.517 121.089 119.600 -0.046 0.000 2.180 13 M HA 0.224 4.699 4.480 -0.009 0.000 0.350 13 M C -0.610 175.786 176.300 0.161 0.000 1.125 13 M CA -0.263 55.088 55.300 0.085 0.000 1.031 13 M CB 1.457 34.121 32.600 0.108 0.000 1.623 13 M HN -0.016 nan 8.290 nan 0.000 0.451 14 D N 1.257 121.761 120.400 0.173 0.000 2.429 14 D HA 0.291 4.925 4.640 -0.009 0.000 0.255 14 D C -0.234 176.205 176.300 0.230 0.000 1.257 14 D CA -0.034 54.073 54.000 0.179 0.000 0.890 14 D CB 0.839 41.748 40.800 0.183 0.000 1.267 14 D HN 0.406 nan 8.370 nan 0.000 0.521 15 S N 0.125 115.913 115.700 0.146 0.000 2.701 15 S HA -0.040 4.425 4.470 -0.009 0.000 0.220 15 S C 1.952 176.605 174.600 0.089 0.000 0.954 15 S CA 0.415 58.690 58.200 0.126 0.000 0.936 15 S CB 0.062 63.318 63.200 0.092 0.000 0.777 15 S HN 0.567 nan 8.310 nan 0.000 0.518 16 S N 1.396 117.146 115.700 0.083 0.000 2.355 16 S HA -0.036 4.429 4.470 -0.009 0.000 0.222 16 S C 0.924 175.529 174.600 0.007 0.000 1.031 16 S CA 0.592 58.814 58.200 0.037 0.000 0.993 16 S CB -0.401 62.814 63.200 0.026 0.000 0.859 16 S HN 0.373 nan 8.310 nan 0.000 0.453 17 T N 1.532 116.072 114.554 -0.023 0.000 2.908 17 T HA 0.548 4.892 4.350 -0.009 0.000 0.290 17 T C 1.057 175.651 174.700 -0.177 0.000 1.034 17 T CA -0.186 61.840 62.100 -0.123 0.000 1.010 17 T CB 1.849 70.592 68.868 -0.208 0.000 1.068 17 T HN 0.366 nan 8.240 nan 0.000 0.481 18 S N 0.073 115.681 115.700 -0.154 0.000 2.453 18 S HA 0.413 4.878 4.470 -0.009 0.000 0.231 18 S C 0.727 175.201 174.600 -0.209 0.000 1.005 18 S CA 0.203 58.339 58.200 -0.107 0.000 0.949 18 S CB -0.119 63.045 63.200 -0.060 0.000 0.774 18 S HN 1.146 nan 8.310 nan 0.000 0.510 19 A N -0.019 122.545 122.820 -0.426 0.000 2.597 19 A HA 0.744 5.059 4.320 -0.009 0.000 0.292 19 A C -0.571 176.662 177.584 -0.586 0.000 1.057 19 A CA -0.514 51.236 52.037 -0.478 0.000 0.674 19 A CB 0.214 19.100 19.000 -0.190 0.000 1.278 19 A HN 1.006 nan 8.150 nan 0.000 0.416 20 A N 0.737 123.201 122.820 -0.594 0.000 2.520 20 A HA 0.504 4.819 4.320 -0.009 0.000 0.245 20 A C 0.989 178.400 177.584 -0.289 0.000 1.072 20 A CA 0.637 52.301 52.037 -0.621 0.000 0.761 20 A CB -0.277 18.328 19.000 -0.658 0.000 1.004 20 A HN 2.075 nan 8.150 nan 0.000 0.499 21 S N 1.121 116.708 115.700 -0.188 0.000 2.581 21 S HA 0.538 5.003 4.470 -0.009 0.000 0.245 21 S C 0.120 174.697 174.600 -0.040 0.000 1.115 21 S CA 0.390 58.532 58.200 -0.096 0.000 1.093 21 S CB -0.914 62.238 63.200 -0.080 0.000 0.853 21 S HN 1.949 nan 8.310 nan 0.000 0.479 22 S N 0.177 115.863 115.700 -0.024 0.000 2.627 22 S HA 0.356 4.821 4.470 -0.009 0.000 0.270 22 S C 0.293 174.918 174.600 0.041 0.000 1.147 22 S CA -0.060 58.148 58.200 0.015 0.000 0.944 22 S CB -0.009 63.209 63.200 0.030 0.000 1.201 22 S HN 0.749 nan 8.310 nan 0.000 0.479 23 S N -0.410 115.323 115.700 0.054 0.000 2.526 23 S HA 0.267 4.732 4.470 -0.009 0.000 0.220 23 S C 0.811 175.467 174.600 0.093 0.000 1.017 23 S CA 0.566 58.807 58.200 0.069 0.000 0.930 23 S CB -0.494 62.735 63.200 0.049 0.000 0.856 23 S HN 0.606 nan 8.310 nan 0.000 0.497 24 N N 0.385 119.135 118.700 0.085 0.000 2.280 24 N HA 0.208 4.942 4.740 -0.009 0.000 0.192 24 N C 0.902 176.454 175.510 0.070 0.000 1.109 24 N CA -0.189 52.904 53.050 0.071 0.000 0.855 24 N CB -0.392 38.117 38.487 0.037 0.000 0.974 24 N HN 0.509 nan 8.380 nan 0.000 0.482 25 Y N 0.195 120.481 120.300 -0.024 0.000 2.081 25 Y HA -0.374 4.171 4.550 -0.009 0.000 0.280 25 Y C 2.105 177.955 175.900 -0.083 0.000 1.163 25 Y CA 1.939 60.000 58.100 -0.065 0.000 1.135 25 Y CB -0.569 37.853 38.460 -0.063 0.000 0.970 25 Y HN 0.149 nan 8.280 nan 0.000 0.498 26 c N 0.865 119.531 118.600 0.111 0.000 2.429 26 c HA -0.177 4.388 4.570 -0.009 0.000 0.277 26 c C 2.506 176.520 174.090 -0.126 0.000 1.262 26 c CA 1.243 57.562 56.329 -0.018 0.000 1.733 26 c CB -1.402 41.190 42.510 0.136 0.000 2.010 26 c HN 0.651 nan 8.230 nan 0.000 0.483 27 N N 0.564 119.286 118.700 0.036 0.000 2.094 27 N HA -0.171 4.564 4.740 -0.009 0.000 0.191 27 N C 1.856 177.339 175.510 -0.045 0.000 1.023 27 N CA 1.177 54.275 53.050 0.081 0.000 0.857 27 N CB -0.594 37.956 38.487 0.104 0.000 1.013 27 N HN 0.602 nan 8.380 nan 0.000 0.426 28 Q N -0.169 119.553 119.800 -0.129 0.000 2.096 28 Q HA 0.049 4.383 4.340 -0.009 0.000 0.197 28 Q C 1.743 177.576 176.000 -0.279 0.000 0.964 28 Q CA 0.718 56.414 55.803 -0.177 0.000 0.838 28 Q CB 0.095 28.724 28.738 -0.181 0.000 0.906 28 Q HN 0.267 nan 8.270 nan 0.000 0.444 29 M N -0.169 119.143 119.600 -0.479 0.000 2.156 29 M HA -0.095 4.380 4.480 -0.009 0.000 0.264 29 M C 2.091 178.210 176.300 -0.302 0.000 1.067 29 M CA 0.981 55.914 55.300 -0.612 0.000 1.131 29 M CB -0.714 31.127 32.600 -1.264 0.000 1.368 29 M HN 0.211 nan 8.290 nan 0.000 0.416 30 M N -0.060 119.397 119.600 -0.239 0.000 2.159 30 M HA -0.192 4.283 4.480 -0.009 0.000 0.263 30 M C 2.055 178.304 176.300 -0.085 0.000 1.063 30 M CA 1.463 56.659 55.300 -0.173 0.000 1.110 30 M CB -1.285 31.029 32.600 -0.477 0.000 1.374 30 M HN 0.285 nan 8.290 nan 0.000 0.411 31 K N 0.592 120.946 120.400 -0.077 0.000 2.001 31 K HA -0.128 4.187 4.320 -0.009 0.000 0.208 31 K C 2.064 178.633 176.600 -0.051 0.000 1.048 31 K CA 1.964 58.230 56.287 -0.036 0.000 0.932 31 K CB -0.022 32.460 32.500 -0.030 0.000 0.715 31 K HN 0.366 nan 8.250 nan 0.000 0.437 32 S N 0.332 115.977 115.700 -0.091 0.000 2.447 32 S HA -0.025 4.440 4.470 -0.009 0.000 0.233 32 S C 1.512 176.073 174.600 -0.064 0.000 1.006 32 S CA 0.455 58.604 58.200 -0.085 0.000 0.957 32 S CB -0.089 63.036 63.200 -0.124 0.000 0.773 32 S HN 0.243 nan 8.310 nan 0.000 0.507 33 R N 1.380 121.847 120.500 -0.054 0.000 2.359 33 R HA 0.287 4.621 4.340 -0.009 0.000 0.231 33 R C -0.132 176.151 176.300 -0.029 0.000 0.913 33 R CA -0.065 56.020 56.100 -0.026 0.000 1.075 33 R CB -0.988 29.329 30.300 0.029 0.000 1.087 33 R HN 0.385 nan 8.270 nan 0.000 0.515 34 N N 0.720 119.406 118.700 -0.022 0.000 2.780 34 N HA -0.162 4.573 4.740 -0.009 0.000 0.248 34 N C 0.104 175.609 175.510 -0.008 0.000 1.102 34 N CA 0.537 53.582 53.050 -0.009 0.000 0.697 34 N CB -1.398 37.084 38.487 -0.008 0.000 1.028 34 N HN 0.292 nan 8.380 nan 0.000 0.554 35 L N -0.660 120.557 121.223 -0.011 0.000 2.728 35 L HA 0.154 4.489 4.340 -0.009 0.000 0.238 35 L C 1.523 178.425 176.870 0.053 0.000 1.143 35 L CA 0.925 55.757 54.840 -0.013 0.000 0.937 35 L CB 0.273 42.290 42.059 -0.070 0.000 1.225 35 L HN 0.259 nan 8.230 nan 0.000 0.507 36 T N -5.763 108.844 114.554 0.087 0.000 3.170 36 T HA 0.112 4.457 4.350 -0.009 0.000 0.288 36 T C 1.417 176.246 174.700 0.215 0.000 0.992 36 T CA -0.415 61.792 62.100 0.178 0.000 0.909 36 T CB 0.407 69.396 68.868 0.202 0.000 1.133 36 T HN -0.108 nan 8.240 nan 0.000 0.530 37 K N 1.898 122.377 120.400 0.132 0.000 1.984 37 K HA -0.075 4.239 4.320 -0.009 0.000 0.209 37 K C 0.990 177.701 176.600 0.186 0.000 1.046 37 K CA 1.857 58.226 56.287 0.136 0.000 0.934 37 K CB -0.196 32.342 32.500 0.063 0.000 0.717 37 K HN 0.344 nan 8.250 nan 0.000 0.438 38 D N -0.138 120.279 120.400 0.029 0.000 2.338 38 D HA 0.014 4.649 4.640 -0.009 0.000 0.208 38 D C 0.279 176.200 176.300 -0.631 0.000 0.997 38 D CA 0.424 54.340 54.000 -0.139 0.000 0.880 38 D CB 0.525 41.265 40.800 -0.101 0.000 0.980 38 D HN 0.245 nan 8.370 nan 0.000 0.509 39 R N -1.191 119.035 120.500 -0.456 0.000 2.733 39 R HA 0.494 4.828 4.340 -0.009 0.000 0.272 39 R C -1.307 174.949 176.300 -0.073 0.000 1.029 39 R CA -0.703 55.080 56.100 -0.529 0.000 0.888 39 R CB 0.394 30.489 30.300 -0.341 0.000 1.251 39 R HN -0.222 nan 8.270 nan 0.000 0.464 40 c N 1.488 120.113 118.600 0.043 0.000 2.442 40 c HA 0.346 4.911 4.570 -0.009 0.000 0.362 40 c C 0.296 174.463 174.090 0.129 0.000 1.242 40 c CA -0.462 55.962 56.329 0.158 0.000 1.741 40 c CB -0.579 41.993 42.510 0.103 0.000 2.378 40 c HN 0.724 nan 8.230 nan 0.000 0.549 41 K N 4.813 125.314 120.400 0.168 0.000 2.436 41 K HA 0.066 4.380 4.320 -0.009 0.000 0.282 41 K C -1.596 175.128 176.600 0.207 0.000 1.044 41 K CA -0.679 55.679 56.287 0.119 0.000 1.028 41 K CB 0.727 33.255 32.500 0.048 0.000 0.919 41 K HN 0.360 nan 8.250 nan 0.000 0.474 42 P HA -0.086 nan 4.420 nan 0.000 0.217 42 P C -0.591 176.817 177.300 0.181 0.000 1.151 42 P CA 0.492 63.672 63.100 0.133 0.000 0.828 42 P CB 0.377 32.114 31.700 0.062 0.000 0.788 43 V N -0.261 119.722 119.914 0.114 0.000 2.623 43 V HA 0.503 4.617 4.120 -0.009 0.000 0.304 43 V C -0.792 175.294 176.094 -0.014 0.000 1.054 43 V CA -0.543 61.801 62.300 0.073 0.000 0.882 43 V CB 1.722 33.579 31.823 0.057 0.000 1.002 43 V HN -0.046 nan 8.190 nan 0.000 0.424 44 N N 1.667 120.314 118.700 -0.089 0.000 2.452 44 N HA 0.548 5.283 4.740 -0.009 0.000 0.277 44 N C -1.131 174.146 175.510 -0.389 0.000 1.078 44 N CA -0.259 52.628 53.050 -0.272 0.000 0.947 44 N CB 2.330 40.573 38.487 -0.407 0.000 1.655 44 N HN 0.595 nan 8.380 nan 0.000 0.490 45 T N 2.733 116.953 114.554 -0.557 0.000 2.794 45 T HA 0.510 4.854 4.350 -0.009 0.000 0.280 45 T C -0.886 173.361 174.700 -0.755 0.000 0.987 45 T CA -0.124 61.596 62.100 -0.634 0.000 0.993 45 T CB 0.190 68.477 68.868 -0.967 0.000 0.939 45 T HN 0.241 nan 8.240 nan 0.000 0.449 46 F N 1.692 121.468 119.950 -0.291 0.000 2.443 46 F HA 0.555 5.076 4.527 -0.010 0.000 0.335 46 F C 0.080 175.595 175.800 -0.474 0.000 1.104 46 F CA -1.018 56.803 58.000 -0.298 0.000 1.013 46 F CB 1.389 40.320 39.000 -0.114 0.000 1.136 46 F HN 0.175 nan 8.300 nan 0.000 0.470 47 V N 3.409 123.209 119.914 -0.191 0.000 2.398 47 V HA 0.245 4.360 4.120 -0.009 0.000 0.286 47 V C -0.248 175.736 176.094 -0.183 0.000 1.026 47 V CA -0.831 61.354 62.300 -0.191 0.000 0.868 47 V CB 0.997 32.837 31.823 0.028 0.000 0.982 47 V HN 0.627 nan 8.190 nan 0.000 0.443 48 H N 3.874 122.990 119.070 0.078 0.000 2.483 48 H HA 0.527 5.077 4.556 -0.010 0.000 0.224 48 H C -0.211 175.144 175.328 0.045 0.000 1.690 48 H CA -0.266 55.811 56.048 0.049 0.000 1.217 48 H CB 0.267 30.032 29.762 0.004 0.000 1.619 48 H HN 0.627 nan 8.280 nan 0.000 0.528 49 E N 0.600 120.880 120.200 0.134 0.000 2.433 49 E HA 0.232 4.576 4.350 -0.009 0.000 0.273 49 E C 0.002 176.659 176.600 0.095 0.000 0.950 49 E CA -0.799 55.661 56.400 0.101 0.000 0.796 49 E CB 1.897 31.647 29.700 0.085 0.000 1.330 49 E HN 0.349 nan 8.360 nan 0.000 0.455 50 S N 0.118 115.863 115.700 0.075 0.000 2.573 50 S HA 0.015 4.480 4.470 -0.009 0.000 0.277 50 S C 1.217 175.863 174.600 0.077 0.000 1.346 50 S CA -0.490 57.751 58.200 0.069 0.000 1.034 50 S CB 0.554 63.785 63.200 0.051 0.000 0.879 50 S HN 0.535 nan 8.310 nan 0.000 0.528 51 L N 2.527 123.796 121.223 0.077 0.000 2.042 51 L HA 0.001 4.336 4.340 -0.009 0.000 0.210 51 L C 2.611 179.515 176.870 0.056 0.000 1.076 51 L CA 2.417 57.307 54.840 0.084 0.000 0.749 51 L CB -1.593 40.514 42.059 0.079 0.000 0.893 51 L HN 0.962 nan 8.230 nan 0.000 0.432 52 A N -0.826 122.019 122.820 0.042 0.000 1.908 52 A HA -0.251 4.063 4.320 -0.009 0.000 0.218 52 A C 2.013 179.609 177.584 0.021 0.000 1.181 52 A CA 2.051 54.103 52.037 0.025 0.000 0.627 52 A CB -0.883 18.132 19.000 0.024 0.000 0.818 52 A HN 0.532 nan 8.150 nan 0.000 0.445 53 D N -0.575 119.845 120.400 0.033 0.000 2.144 53 D HA -0.070 4.565 4.640 -0.009 0.000 0.200 53 D C 2.035 178.350 176.300 0.025 0.000 0.978 53 D CA 1.276 55.295 54.000 0.031 0.000 0.833 53 D CB -0.282 40.544 40.800 0.043 0.000 0.961 53 D HN 0.228 nan 8.370 nan 0.000 0.470 54 V N 0.697 120.639 119.914 0.046 0.000 2.379 54 V HA -0.212 3.902 4.120 -0.009 0.000 0.245 54 V C 2.369 178.447 176.094 -0.027 0.000 1.044 54 V CA 1.421 63.752 62.300 0.051 0.000 1.036 54 V CB -0.493 31.418 31.823 0.147 0.000 0.664 54 V HN 0.184 nan 8.190 nan 0.000 0.453 55 Q N 0.102 119.882 119.800 -0.034 0.000 2.170 55 Q HA -0.159 4.175 4.340 -0.009 0.000 0.203 55 Q C 2.343 178.275 176.000 -0.113 0.000 0.976 55 Q CA 1.643 57.389 55.803 -0.095 0.000 0.858 55 Q CB -0.429 28.274 28.738 -0.059 0.000 0.907 55 Q HN 0.668 nan 8.270 nan 0.000 0.433 56 A N 0.390 123.167 122.820 -0.071 0.000 2.125 56 A HA -0.110 4.204 4.320 -0.009 0.000 0.219 56 A C 2.213 179.717 177.584 -0.133 0.000 1.156 56 A CA 0.910 52.900 52.037 -0.078 0.000 0.671 56 A CB -0.448 18.532 19.000 -0.033 0.000 0.794 56 A HN 0.216 nan 8.150 nan 0.000 0.459 57 V N -0.950 118.879 119.914 -0.142 0.000 2.594 57 V HA -0.303 3.811 4.120 -0.009 0.000 0.253 57 V C 2.276 178.201 176.094 -0.283 0.000 1.069 57 V CA 1.798 63.994 62.300 -0.175 0.000 1.082 57 V CB -1.118 30.640 31.823 -0.109 0.000 0.680 57 V HN 0.719 nan 8.190 nan 0.000 0.469 58 c N -0.092 118.275 118.600 -0.388 0.000 2.466 58 c HA -0.013 4.552 4.570 -0.009 0.000 0.283 58 c C 2.282 175.913 174.090 -0.765 0.000 1.472 58 c CA 0.879 56.758 56.329 -0.749 0.000 1.765 58 c CB -1.415 40.742 42.510 -0.587 0.000 1.724 58 c HN 0.548 nan 8.230 nan 0.000 0.560 59 S N -0.469 115.003 115.700 -0.381 0.000 2.602 59 S HA 0.132 4.597 4.470 -0.009 0.000 0.240 59 S C 0.761 175.280 174.600 -0.135 0.000 0.992 59 S CA -0.149 57.932 58.200 -0.199 0.000 0.971 59 S CB 0.226 63.372 63.200 -0.090 0.000 0.855 59 S HN 0.692 nan 8.310 nan 0.000 0.481 60 Q N 1.319 120.984 119.800 -0.224 0.000 3.078 60 Q HA 0.355 4.690 4.340 -0.009 0.000 0.209 60 Q C 0.050 175.949 176.000 -0.169 0.000 1.169 60 Q CA -0.678 54.787 55.803 -0.562 0.000 0.335 60 Q CB 0.293 28.393 28.738 -1.063 0.000 5.772 60 Q HN 0.054 nan 8.270 nan 0.000 0.311 61 K N 2.403 122.665 120.400 -0.230 0.000 2.292 61 K HA 0.072 4.387 4.320 -0.009 0.000 0.290 61 K C -0.627 175.970 176.600 -0.005 0.000 1.083 61 K CA 0.040 56.370 56.287 0.073 0.000 0.918 61 K CB 0.088 32.666 32.500 0.131 0.000 1.089 61 K HN 0.373 nan 8.250 nan 0.000 0.473 62 N N 3.844 122.500 118.700 -0.074 0.000 2.468 62 N HA 0.063 4.798 4.740 -0.009 0.000 0.265 62 N C -0.688 174.654 175.510 -0.281 0.000 1.199 62 N CA -0.304 52.479 53.050 -0.445 0.000 0.928 62 N CB 0.682 38.977 38.487 -0.319 0.000 1.059 62 N HN 0.361 nan 8.380 nan 0.000 0.467 63 V N 0.448 120.160 119.914 -0.337 0.000 3.130 63 V HA 0.797 4.912 4.120 -0.009 0.000 0.310 63 V C -0.147 175.833 176.094 -0.191 0.000 1.158 63 V CA -1.199 60.983 62.300 -0.197 0.000 1.029 63 V CB 1.016 32.752 31.823 -0.145 0.000 1.057 63 V HN 0.690 nan 8.190 nan 0.000 0.436 64 A N 1.053 123.798 122.820 -0.124 0.000 2.407 64 A HA 0.566 4.881 4.320 -0.009 0.000 0.248 64 A C 0.466 177.996 177.584 -0.090 0.000 1.082 64 A CA -0.016 51.962 52.037 -0.099 0.000 0.785 64 A CB -0.161 18.798 19.000 -0.068 0.000 1.020 64 A HN 1.242 nan 8.150 nan 0.000 0.489 65 c N 1.281 119.836 118.600 -0.076 0.000 2.500 65 c HA 0.241 4.806 4.570 -0.009 0.000 0.367 65 c C 2.050 176.119 174.090 -0.036 0.000 1.283 65 c CA -0.554 55.743 56.329 -0.053 0.000 2.456 65 c CB 0.428 42.913 42.510 -0.041 0.000 2.457 65 c HN 1.053 nan 8.230 nan 0.000 0.632 66 K N 1.483 121.872 120.400 -0.018 0.000 2.160 66 K HA -0.186 4.128 4.320 -0.009 0.000 0.206 66 K C 1.480 178.073 176.600 -0.013 0.000 1.047 66 K CA 2.027 58.310 56.287 -0.008 0.000 0.930 66 K CB -0.187 32.322 32.500 0.014 0.000 0.720 66 K HN 0.782 nan 8.250 nan 0.000 0.450 67 N N -0.526 118.161 118.700 -0.021 0.000 2.461 67 N HA -0.020 4.715 4.740 -0.009 0.000 0.188 67 N C 0.974 176.467 175.510 -0.027 0.000 1.134 67 N CA 1.062 54.096 53.050 -0.027 0.000 0.878 67 N CB 0.434 38.894 38.487 -0.044 0.000 0.972 67 N HN 0.249 nan 8.380 nan 0.000 0.456 68 G N -0.901 107.882 108.800 -0.029 0.000 2.225 68 G HA2 -0.328 3.627 3.960 -0.009 0.000 0.254 68 G HA3 -0.328 3.627 3.960 -0.009 0.000 0.254 68 G C -0.074 174.807 174.900 -0.032 0.000 0.988 68 G CA 0.285 45.367 45.100 -0.029 0.000 0.625 68 G HN 0.523 nan 8.290 nan 0.000 0.527 69 Q N 0.136 119.915 119.800 -0.034 0.000 2.443 69 Q HA 0.506 4.840 4.340 -0.009 0.000 0.232 69 Q C 1.345 177.317 176.000 -0.047 0.000 1.026 69 Q CA 0.876 56.659 55.803 -0.033 0.000 0.924 69 Q CB 0.519 29.241 28.738 -0.027 0.000 1.256 69 Q HN 0.492 nan 8.270 nan 0.000 0.519 70 T N -2.316 112.210 114.554 -0.046 0.000 3.331 70 T HA 0.120 4.464 4.350 -0.009 0.000 0.282 70 T C 0.084 174.725 174.700 -0.098 0.000 1.010 70 T CA -0.573 61.479 62.100 -0.079 0.000 0.928 70 T CB -0.208 68.620 68.868 -0.067 0.000 1.154 70 T HN 0.620 nan 8.240 nan 0.000 0.516 71 N N 0.329 118.997 118.700 -0.053 0.000 2.320 71 N HA 0.149 4.884 4.740 -0.009 0.000 0.237 71 N C -0.303 175.182 175.510 -0.042 0.000 1.129 71 N CA -0.418 52.645 53.050 0.021 0.000 0.854 71 N CB -0.631 37.930 38.487 0.123 0.000 1.083 71 N HN 0.310 nan 8.380 nan 0.000 0.504 72 c N 0.547 119.012 118.600 -0.225 0.000 2.364 72 c HA 0.563 5.128 4.570 -0.009 0.000 0.356 72 c C -0.636 173.152 174.090 -0.504 0.000 1.201 72 c CA -0.326 55.882 56.329 -0.202 0.000 2.227 72 c CB -0.302 42.122 42.510 -0.143 0.000 2.387 72 c HN 0.412 nan 8.230 nan 0.000 0.546 73 Y N 0.823 121.052 120.300 -0.118 0.000 2.421 73 Y HA 0.412 4.956 4.550 -0.009 0.000 0.339 73 Y C -0.019 175.794 175.900 -0.145 0.000 0.996 73 Y CA -0.389 57.636 58.100 -0.126 0.000 1.046 73 Y CB 1.101 39.476 38.460 -0.141 0.000 1.226 73 Y HN 0.578 nan 8.280 nan 0.000 0.445 74 Q N 2.537 122.327 119.800 -0.017 0.000 2.271 74 Q HA 0.413 4.748 4.340 -0.009 0.000 0.258 74 Q C -0.453 175.526 176.000 -0.034 0.000 0.936 74 Q CA -0.724 55.059 55.803 -0.034 0.000 0.909 74 Q CB 1.335 30.046 28.738 -0.045 0.000 1.253 74 Q HN 0.836 nan 8.270 nan 0.000 0.440 75 S N 3.445 119.154 115.700 0.016 0.000 2.549 75 S HA 0.011 4.476 4.470 -0.009 0.000 0.286 75 S C 0.545 175.272 174.600 0.211 0.000 1.314 75 S CA -0.309 57.913 58.200 0.037 0.000 1.062 75 S CB 0.282 63.527 63.200 0.076 0.000 0.865 75 S HN 0.624 nan 8.310 nan 0.000 0.498 76 Y N 2.401 122.795 120.300 0.156 0.000 2.242 76 Y HA 0.039 4.584 4.550 -0.009 0.000 0.291 76 Y C 1.710 177.769 175.900 0.265 0.000 1.137 76 Y CA 0.288 58.488 58.100 0.166 0.000 1.181 76 Y CB -0.844 37.674 38.460 0.097 0.000 0.989 76 Y HN 0.591 nan 8.280 nan 0.000 0.527 77 S N -0.314 115.576 115.700 0.317 0.000 2.654 77 S HA 0.335 4.800 4.470 -0.009 0.000 0.283 77 S C 0.304 174.818 174.600 -0.143 0.000 1.180 77 S CA -0.665 57.604 58.200 0.115 0.000 1.021 77 S CB 1.222 64.471 63.200 0.081 0.000 1.018 77 S HN 0.324 nan 8.310 nan 0.000 0.532 78 T N 0.209 114.540 114.554 -0.371 0.000 2.898 78 T HA 0.551 4.895 4.350 -0.009 0.000 0.301 78 T C -0.187 174.434 174.700 -0.131 0.000 1.049 78 T CA -0.405 61.452 62.100 -0.404 0.000 1.095 78 T CB -0.004 68.668 68.868 -0.327 0.000 0.976 78 T HN 0.481 nan 8.240 nan 0.000 0.539 79 M N 1.636 121.193 119.600 -0.072 0.000 2.591 79 M HA 0.375 4.850 4.480 -0.009 0.000 0.306 79 M C 0.163 176.478 176.300 0.024 0.000 1.190 79 M CA -0.916 54.386 55.300 0.003 0.000 0.889 79 M CB 2.593 35.217 32.600 0.040 0.000 1.728 79 M HN 0.765 nan 8.290 nan 0.000 0.458 80 S N 3.194 118.926 115.700 0.055 0.000 2.488 80 S HA 0.523 4.988 4.470 -0.009 0.000 0.278 80 S C -0.616 174.040 174.600 0.094 0.000 1.259 80 S CA -0.536 57.721 58.200 0.096 0.000 1.061 80 S CB -0.329 62.953 63.200 0.137 0.000 0.910 80 S HN 0.548 nan 8.310 nan 0.000 0.491 81 I N 1.826 122.441 120.570 0.074 0.000 3.042 81 I HA 0.700 4.864 4.170 -0.009 0.000 0.310 81 I C -0.875 175.256 176.117 0.023 0.000 1.117 81 I CA -0.782 60.490 61.300 -0.046 0.000 1.003 81 I CB 2.481 40.472 38.000 -0.015 0.000 1.228 81 I HN 0.333 nan 8.210 nan 0.000 0.443 82 T N 1.989 116.525 114.554 -0.030 0.000 2.809 82 T HA 0.345 4.689 4.350 -0.009 0.000 0.284 82 T C -1.045 173.701 174.700 0.077 0.000 0.992 82 T CA -0.372 61.780 62.100 0.085 0.000 0.957 82 T CB 0.975 69.930 68.868 0.145 0.000 0.942 82 T HN 0.497 nan 8.240 nan 0.000 0.439 83 D N 2.132 122.568 120.400 0.060 0.000 2.277 83 D HA 0.297 4.931 4.640 -0.009 0.000 0.249 83 D C -0.353 176.007 176.300 0.101 0.000 1.134 83 D CA -0.187 53.838 54.000 0.042 0.000 0.863 83 D CB 0.986 41.810 40.800 0.041 0.000 1.143 83 D HN 0.494 nan 8.370 nan 0.000 0.458 84 c N 3.469 122.123 118.600 0.091 0.000 2.264 84 c HA 0.525 5.089 4.570 -0.009 0.000 0.324 84 c C 0.610 174.815 174.090 0.191 0.000 1.267 84 c CA -0.818 55.595 56.329 0.140 0.000 1.618 84 c CB 0.020 42.548 42.510 0.032 0.000 2.278 84 c HN 0.479 nan 8.230 nan 0.000 0.499 85 R N 2.266 122.931 120.500 0.275 0.000 2.532 85 R HA 0.321 4.656 4.340 -0.009 0.000 0.297 85 R C -0.303 176.133 176.300 0.227 0.000 0.984 85 R CA -0.328 55.915 56.100 0.239 0.000 0.884 85 R CB 1.103 31.476 30.300 0.122 0.000 1.182 85 R HN 0.897 nan 8.270 nan 0.000 0.442 86 E N 2.145 122.402 120.200 0.095 0.000 2.442 86 E HA -0.037 4.308 4.350 -0.009 0.000 0.262 86 E C -0.330 176.194 176.600 -0.128 0.000 1.004 86 E CA 0.223 56.459 56.400 -0.273 0.000 0.928 86 E CB 0.726 30.264 29.700 -0.271 0.000 0.937 86 E HN 0.638 nan 8.360 nan 0.000 0.446 87 T N 0.986 115.442 114.554 -0.163 0.000 2.813 87 T HA 0.211 4.555 4.350 -0.009 0.000 0.297 87 T C 1.296 175.958 174.700 -0.064 0.000 1.036 87 T CA -0.333 61.722 62.100 -0.075 0.000 1.044 87 T CB 1.437 70.268 68.868 -0.061 0.000 0.993 87 T HN 0.526 nan 8.240 nan 0.000 0.535 88 G N 0.349 109.129 108.800 -0.033 0.000 2.448 88 G HA2 -0.147 3.808 3.960 -0.009 0.000 0.219 88 G HA3 -0.147 3.808 3.960 -0.009 0.000 0.219 88 G C 1.553 176.436 174.900 -0.028 0.000 1.127 88 G CA 0.732 45.817 45.100 -0.025 0.000 0.766 88 G HN 0.983 nan 8.290 nan 0.000 0.552 89 S N -0.686 114.994 115.700 -0.033 0.000 2.556 89 S HA 0.287 4.752 4.470 -0.009 0.000 0.216 89 S C 1.103 175.678 174.600 -0.041 0.000 0.970 89 S CA 0.367 58.550 58.200 -0.030 0.000 0.912 89 S CB 0.146 63.333 63.200 -0.022 0.000 0.790 89 S HN 0.202 nan 8.310 nan 0.000 0.504 90 S N 1.975 117.634 115.700 -0.068 0.000 2.533 90 S HA 0.310 4.774 4.470 -0.009 0.000 0.282 90 S C -0.423 174.147 174.600 -0.050 0.000 1.304 90 S CA -0.287 57.859 58.200 -0.089 0.000 1.063 90 S CB 0.269 63.358 63.200 -0.185 0.000 0.881 90 S HN 0.583 nan 8.310 nan 0.000 0.493 91 K N 4.213 124.598 120.400 -0.026 0.000 2.581 91 K HA 0.188 4.502 4.320 -0.009 0.000 0.249 91 K C -1.376 175.253 176.600 0.048 0.000 0.966 91 K CA -0.781 55.517 56.287 0.019 0.000 0.811 91 K CB 0.908 33.415 32.500 0.011 0.000 1.223 91 K HN 0.724 nan 8.250 nan 0.000 0.438 92 Y N 5.912 126.195 120.300 -0.029 0.000 2.805 92 Y HA 0.009 4.558 4.550 -0.001 0.000 0.337 92 Y C -1.421 174.474 175.900 -0.009 0.000 1.252 92 Y CA -0.510 57.582 58.100 -0.013 0.000 1.515 92 Y CB 0.840 39.297 38.460 -0.004 0.000 1.305 92 Y HN 0.557 nan 8.280 nan 0.000 0.600 93 P HA -0.012 nan 4.420 nan 0.000 0.249 93 P C -0.750 176.335 177.300 -0.359 0.000 1.229 93 P CA 0.614 63.104 63.100 -1.016 0.000 0.788 93 P CB 0.315 31.511 31.700 -0.839 0.000 1.072 94 N N 0.689 119.283 118.700 -0.177 0.000 3.322 94 N HA 0.100 4.834 4.740 -0.009 0.000 0.290 94 N C -0.305 175.182 175.510 -0.039 0.000 1.297 94 N CA -0.178 52.821 53.050 -0.085 0.000 1.167 94 N CB -0.098 38.348 38.487 -0.069 0.000 1.434 94 N HN 0.111 nan 8.380 nan 0.000 0.526 95 c N 1.361 119.964 118.600 0.005 0.000 2.648 95 c HA 0.480 5.044 4.570 -0.009 0.000 0.415 95 c C 1.108 175.167 174.090 -0.052 0.000 1.366 95 c CA -0.688 55.636 56.329 -0.008 0.000 1.756 95 c CB -1.045 41.560 42.510 0.158 0.000 2.549 95 c HN 0.544 nan 8.230 nan 0.000 0.597 96 A N 3.592 126.259 122.820 -0.254 0.000 2.371 96 A HA 0.829 5.143 4.320 -0.009 0.000 0.311 96 A C -1.367 175.974 177.584 -0.406 0.000 1.068 96 A CA -0.380 51.556 52.037 -0.169 0.000 0.744 96 A CB 0.756 19.704 19.000 -0.087 0.000 1.239 96 A HN 0.799 nan 8.150 nan 0.000 0.435 97 Y N 1.143 121.465 120.300 0.036 0.000 2.499 97 Y HA 0.490 5.033 4.550 -0.011 0.000 0.347 97 Y C 0.189 176.120 175.900 0.051 0.000 0.987 97 Y CA -0.936 57.192 58.100 0.047 0.000 1.044 97 Y CB 2.012 40.509 38.460 0.062 0.000 1.245 97 Y HN 0.445 nan 8.280 nan 0.000 0.461 98 K N 1.864 122.383 120.400 0.199 0.000 2.201 98 K HA 0.386 4.700 4.320 -0.009 0.000 0.278 98 K C -0.698 176.006 176.600 0.175 0.000 1.027 98 K CA -0.345 56.030 56.287 0.147 0.000 0.909 98 K CB 1.343 33.899 32.500 0.094 0.000 1.062 98 K HN 0.628 nan 8.250 nan 0.000 0.465 99 T N 2.520 117.164 114.554 0.150 0.000 2.744 99 T HA 0.312 4.657 4.350 -0.009 0.000 0.291 99 T C -0.301 174.454 174.700 0.092 0.000 0.957 99 T CA -0.241 61.948 62.100 0.149 0.000 1.002 99 T CB 0.607 69.572 68.868 0.161 0.000 0.919 99 T HN 0.333 nan 8.240 nan 0.000 0.468 100 T N 4.582 119.186 114.554 0.083 0.000 2.890 100 T HA 0.315 4.660 4.350 -0.009 0.000 0.295 100 T C -0.234 174.488 174.700 0.037 0.000 0.993 100 T CA -0.860 61.271 62.100 0.052 0.000 0.979 100 T CB 1.235 70.136 68.868 0.055 0.000 0.967 100 T HN 0.501 nan 8.240 nan 0.000 0.441 101 Q N 1.655 121.463 119.800 0.013 0.000 2.293 101 Q HA 0.746 5.080 4.340 -0.009 0.000 0.251 101 Q C -0.326 175.688 176.000 0.022 0.000 0.930 101 Q CA -0.738 55.069 55.803 0.008 0.000 0.893 101 Q CB 1.363 30.086 28.738 -0.026 0.000 1.215 101 Q HN 0.802 nan 8.270 nan 0.000 0.425 102 A N 2.562 125.403 122.820 0.034 0.000 2.610 102 A HA 0.504 4.818 4.320 -0.009 0.000 0.291 102 A C -1.487 176.117 177.584 0.033 0.000 1.086 102 A CA -0.804 51.252 52.037 0.033 0.000 0.677 102 A CB 1.689 20.713 19.000 0.040 0.000 1.278 102 A HN 0.741 nan 8.150 nan 0.000 0.414 103 N N 0.889 119.602 118.700 0.021 0.000 2.524 103 N HA 0.449 5.184 4.740 -0.009 0.000 0.261 103 N C -1.355 174.147 175.510 -0.014 0.000 0.998 103 N CA -0.085 52.966 53.050 0.003 0.000 0.915 103 N CB 1.035 39.517 38.487 -0.008 0.000 1.187 103 N HN 0.593 nan 8.380 nan 0.000 0.507 104 K N 0.868 121.258 120.400 -0.016 0.000 2.509 104 K HA 0.373 4.687 4.320 -0.009 0.000 0.266 104 K C -0.822 175.747 176.600 -0.052 0.000 0.987 104 K CA -0.794 55.489 56.287 -0.006 0.000 0.868 104 K CB 1.991 34.537 32.500 0.077 0.000 1.421 104 K HN 0.383 nan 8.250 nan 0.000 0.444 105 H N 1.596 120.696 119.070 0.049 0.000 2.732 105 H HA 0.181 4.731 4.556 -0.009 0.000 0.351 105 H C 0.132 175.470 175.328 0.017 0.000 1.090 105 H CA 0.077 56.147 56.048 0.037 0.000 1.431 105 H CB 0.584 30.364 29.762 0.030 0.000 1.447 105 H HN 0.475 nan 8.280 nan 0.000 0.582 106 I N 0.241 120.871 120.570 0.101 0.000 2.577 106 I HA 0.498 4.662 4.170 -0.009 0.000 0.305 106 I C -0.450 175.577 176.117 -0.150 0.000 0.986 106 I CA -0.885 60.390 61.300 -0.043 0.000 1.189 106 I CB 1.476 39.496 38.000 0.034 0.000 1.355 106 I HN 0.332 nan 8.210 nan 0.000 0.476 107 I N 5.971 126.321 120.570 -0.366 0.000 2.418 107 I HA 0.480 4.644 4.170 -0.009 0.000 0.287 107 I C -0.444 175.422 176.117 -0.419 0.000 1.008 107 I CA -0.923 60.200 61.300 -0.295 0.000 1.104 107 I CB 1.912 39.780 38.000 -0.220 0.000 1.264 107 I HN 0.560 nan 8.210 nan 0.000 0.438 108 V N 2.699 122.473 119.914 -0.234 0.000 2.914 108 V HA 0.910 5.024 4.120 -0.009 0.000 0.314 108 V C -0.043 175.998 176.094 -0.088 0.000 1.084 108 V CA -0.751 61.434 62.300 -0.192 0.000 0.963 108 V CB 1.719 33.416 31.823 -0.211 0.000 1.025 108 V HN 0.746 nan 8.190 nan 0.000 0.432 109 A N 2.111 124.901 122.820 -0.050 0.000 2.331 109 A HA 0.727 5.041 4.320 -0.009 0.000 0.283 109 A C -0.032 177.473 177.584 -0.132 0.000 1.142 109 A CA -0.271 51.750 52.037 -0.026 0.000 0.812 109 A CB 0.282 19.298 19.000 0.027 0.000 1.074 109 A HN 1.170 nan 8.150 nan 0.000 0.497 110 c N 1.274 119.777 118.600 -0.163 0.000 2.456 110 c HA 0.880 5.445 4.570 -0.009 0.000 0.325 110 c C 0.141 173.941 174.090 -0.483 0.000 1.217 110 c CA -0.348 55.673 56.329 -0.513 0.000 1.687 110 c CB 0.841 42.767 42.510 -0.974 0.000 2.270 110 c HN 1.015 nan 8.230 nan 0.000 0.499 111 E N 0.257 120.190 120.200 -0.445 0.000 2.401 111 E HA 0.544 4.889 4.350 -0.009 0.000 0.280 111 E C -0.317 176.284 176.600 0.001 0.000 1.039 111 E CA 0.298 56.649 56.400 -0.082 0.000 0.814 111 E CB 2.029 31.720 29.700 -0.016 0.000 1.275 111 E HN 1.399 nan 8.360 nan 0.000 0.448 112 G N 2.097 110.991 108.800 0.156 0.000 2.685 112 G HA2 -0.195 3.759 3.960 -0.009 0.000 0.387 112 G HA3 -0.195 3.759 3.960 -0.009 0.000 0.387 112 G C -1.115 173.870 174.900 0.142 0.000 1.324 112 G CA -0.248 44.916 45.100 0.107 0.000 0.878 112 G HN 0.610 nan 8.290 nan 0.000 0.527 113 N N 0.976 119.723 118.700 0.078 0.000 2.504 113 N HA 0.541 5.275 4.740 -0.009 0.000 0.280 113 N C -1.882 173.652 175.510 0.040 0.000 1.052 113 N CA -1.162 51.926 53.050 0.063 0.000 0.887 113 N CB 1.361 39.872 38.487 0.039 0.000 1.323 113 N HN 0.676 nan 8.380 nan 0.000 0.509 114 P HA -0.000 nan 4.420 nan 0.000 0.269 114 P C -1.164 176.185 177.300 0.082 0.000 1.215 114 P CA -0.004 63.127 63.100 0.050 0.000 0.780 114 P CB 0.635 32.350 31.700 0.024 0.000 0.898 115 Y N 2.830 123.091 120.300 -0.065 0.000 2.585 115 Y HA 0.347 4.892 4.550 -0.009 0.000 0.354 115 Y C 0.122 175.946 175.900 -0.126 0.000 1.024 115 Y CA -0.327 57.720 58.100 -0.090 0.000 1.321 115 Y CB -0.244 38.155 38.460 -0.102 0.000 1.151 115 Y HN 0.255 nan 8.280 nan 0.000 0.525 116 V N 3.881 123.609 119.914 -0.309 0.000 3.141 116 V HA 0.757 4.872 4.120 -0.009 0.000 0.312 116 V C -2.990 172.840 176.094 -0.439 0.000 1.157 116 V CA -3.355 58.755 62.300 -0.316 0.000 1.041 116 V CB 2.031 33.752 31.823 -0.171 0.000 1.071 116 V HN 0.436 nan 8.190 nan 0.000 0.441 117 P HA 0.319 nan 4.420 nan 0.000 0.271 117 P C 0.387 177.298 177.300 -0.650 0.000 1.216 117 P CA 0.249 62.885 63.100 -0.773 0.000 0.771 117 P CB 1.043 31.896 31.700 -1.411 0.000 0.864 118 V N -0.603 119.105 119.914 -0.342 0.000 3.398 118 V HA 0.427 4.542 4.120 -0.009 0.000 0.298 118 V C -0.107 176.142 176.094 0.258 0.000 1.496 118 V CA 0.255 62.547 62.300 -0.014 0.000 1.044 118 V CB -0.757 31.066 31.823 -0.001 0.000 0.880 118 V HN 0.513 nan 8.190 nan 0.000 0.443 119 H N -0.284 118.862 119.070 0.127 0.000 3.112 119 H HA 0.555 5.106 4.556 -0.009 0.000 0.347 119 H C -1.990 173.508 175.328 0.283 0.000 1.188 119 H CA -0.694 55.515 56.048 0.269 0.000 1.240 119 H CB 2.018 31.849 29.762 0.115 0.000 1.920 119 H HN 0.164 nan 8.280 nan 0.000 0.535 120 F N 3.941 123.680 119.950 -0.352 0.000 2.391 120 F HA 0.216 4.739 4.527 -0.007 0.000 0.359 120 F C 0.554 176.168 175.800 -0.310 0.000 1.122 120 F CA -0.157 57.622 58.000 -0.368 0.000 1.120 120 F CB 0.886 39.279 39.000 -1.011 0.000 1.142 120 F HN 0.733 nan 8.300 nan 0.000 0.483 121 D N 3.516 123.694 120.400 -0.371 0.000 2.201 121 D HA 0.362 4.996 4.640 -0.009 0.000 0.209 121 D C -0.215 175.998 176.300 -0.144 0.000 0.961 121 D CA 1.220 55.143 54.000 -0.128 0.000 0.861 121 D CB 0.447 41.192 40.800 -0.091 0.000 0.997 121 D HN 0.596 nan 8.370 nan 0.000 0.486 122 A N -1.169 121.415 122.820 -0.392 0.000 2.522 122 A HA 0.548 4.863 4.320 -0.009 0.000 0.291 122 A C -1.292 176.171 177.584 -0.202 0.000 1.039 122 A CA -0.328 51.630 52.037 -0.131 0.000 0.643 122 A CB 0.663 19.626 19.000 -0.061 0.000 1.310 122 A HN 0.127 nan 8.150 nan 0.000 0.436 123 S N -0.362 115.387 115.700 0.082 0.000 2.532 123 S HA 0.882 5.347 4.470 -0.009 0.000 0.301 123 S C -0.030 174.617 174.600 0.077 0.000 1.083 123 S CA 0.042 58.302 58.200 0.099 0.000 1.025 123 S CB 1.150 64.482 63.200 0.220 0.000 1.056 123 S HN 2.271 nan 8.310 nan 0.000 0.494 124 V N 0.000 119.970 119.914 0.094 0.000 2.409 124 V HA 0.000 4.115 4.120 -0.009 0.000 0.244 124 V CA 0.000 62.354 62.300 0.091 0.000 1.235 124 V CB 0.000 31.841 31.823 0.031 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556