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 2p12_1_A DATA FIRST_RESID 8 DATA SEQUENCE IHPPKVEYFD LRDHTNTDPK GFVRHVDHYR VEPWGLYXAR TSDHPQFHYL DATA SEQUENCE ESWLLPDLGL RASIFHYHPY HQRDQDHYVD IGTFTRGDDV WKSEDHYLDL DATA SEQUENCE VVRTGRDTEL LDVDELXEAH TTGLLDTATA EQAILTATTA IDGIAAHGHD DATA SEQUENCE LGRWLASIGX PIDWRG 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 8 I HA 0.000 nan 4.170 nan 0.000 0.288 8 I C 0.000 176.148 176.117 0.052 0.000 1.063 8 I CA 0.000 61.290 61.300 -0.017 0.000 1.566 8 I CB 0.000 38.039 38.000 0.065 0.000 1.214 9 H N 3.862 123.037 119.070 0.174 0.000 2.505 9 H HA 0.666 5.267 4.556 0.076 0.000 0.351 9 H C -2.575 172.905 175.328 0.253 0.000 1.151 9 H CA -1.844 54.309 56.048 0.175 0.000 1.339 9 H CB -0.433 29.425 29.762 0.159 0.000 1.483 9 H HN 0.091 nan 8.280 nan 0.000 0.558 10 P HA 0.095 nan 4.420 nan 0.000 0.271 10 P C -2.522 174.931 177.300 0.255 0.000 1.244 10 P CA -1.402 61.833 63.100 0.224 0.000 0.793 10 P CB -0.297 31.500 31.700 0.162 0.000 0.984 11 P HA 0.053 nan 4.420 nan 0.000 0.264 11 P C -0.209 177.125 177.300 0.056 0.000 1.193 11 P CA 0.533 63.616 63.100 -0.028 0.000 0.763 11 P CB 0.130 31.862 31.700 0.053 0.000 0.810 12 K N 1.806 122.231 120.400 0.041 0.000 2.412 12 K HA 0.272 4.632 4.320 0.067 0.000 0.281 12 K C -0.359 176.240 176.600 -0.001 0.000 1.027 12 K CA -0.225 56.086 56.287 0.040 0.000 0.989 12 K CB 0.376 32.896 32.500 0.033 0.000 0.935 12 K HN 0.194 nan 8.250 nan 0.000 0.475 13 V N 3.401 123.316 119.914 0.002 0.000 2.604 13 V HA 0.265 4.425 4.120 0.067 0.000 0.305 13 V C -0.349 175.705 176.094 -0.066 0.000 1.043 13 V CA -0.738 61.527 62.300 -0.057 0.000 0.888 13 V CB 1.763 33.555 31.823 -0.052 0.000 0.995 13 V HN 0.765 nan 8.190 nan 0.000 0.429 14 E N 2.665 122.781 120.200 -0.140 0.000 2.336 14 E HA 0.620 5.010 4.350 0.067 0.000 0.267 14 E C -1.919 174.412 176.600 -0.448 0.000 0.906 14 E CA -0.746 55.519 56.400 -0.225 0.000 0.781 14 E CB 2.966 32.523 29.700 -0.239 0.000 1.261 14 E HN 0.577 nan 8.360 nan 0.000 0.436 15 Y N 0.153 120.235 120.300 -0.364 0.000 2.485 15 Y HA 0.469 5.049 4.550 0.050 0.000 0.345 15 Y C -0.797 174.774 175.900 -0.550 0.000 0.998 15 Y CA -0.777 57.177 58.100 -0.243 0.000 1.059 15 Y CB 1.402 39.808 38.460 -0.090 0.000 1.234 15 Y HN 0.387 nan 8.280 nan 0.000 0.461 16 F N 1.662 121.733 119.950 0.201 0.000 2.610 16 F HA 0.235 4.814 4.527 0.086 0.000 0.355 16 F C -0.535 175.225 175.800 -0.066 0.000 1.140 16 F CA -1.043 56.984 58.000 0.045 0.000 1.037 16 F CB 1.127 40.054 39.000 -0.122 0.000 1.287 16 F HN 0.335 nan 8.300 nan 0.000 0.457 17 D N 4.265 124.727 120.400 0.104 0.000 2.396 17 D HA 0.264 4.945 4.640 0.067 0.000 0.225 17 D C 0.791 177.070 176.300 -0.036 0.000 1.121 17 D CA -0.074 53.946 54.000 0.034 0.000 0.853 17 D CB 1.195 42.013 40.800 0.029 0.000 1.043 17 D HN 0.543 nan 8.370 nan 0.000 0.500 18 L N 3.259 124.380 121.223 -0.170 0.000 2.376 18 L HA 0.014 4.394 4.340 0.067 0.000 0.219 18 L C 2.279 178.981 176.870 -0.280 0.000 1.133 18 L CA 0.441 55.119 54.840 -0.269 0.000 0.816 18 L CB 0.005 41.921 42.059 -0.238 0.000 0.933 18 L HN 0.225 nan 8.230 nan 0.000 0.449 19 R N 0.602 121.027 120.500 -0.126 0.000 2.062 19 R HA -0.099 4.281 4.340 0.067 0.000 0.226 19 R C 1.314 177.621 176.300 0.013 0.000 1.125 19 R CA 1.487 57.556 56.100 -0.052 0.000 0.966 19 R CB -0.194 30.104 30.300 -0.003 0.000 0.861 19 R HN 0.394 nan 8.270 nan 0.000 0.433 20 D N -1.223 119.203 120.400 0.043 0.000 2.402 20 D HA -0.011 4.669 4.640 0.067 0.000 0.216 20 D C -0.652 175.821 176.300 0.289 0.000 1.128 20 D CA -0.357 53.752 54.000 0.183 0.000 0.833 20 D CB -0.270 40.601 40.800 0.117 0.000 0.971 20 D HN 0.216 nan 8.370 nan 0.000 0.503 21 H N -0.108 119.063 119.070 0.169 0.000 2.677 21 H HA -0.134 4.462 4.556 0.067 0.000 0.321 21 H C -0.156 175.216 175.328 0.074 0.000 1.171 21 H CA 1.149 57.301 56.048 0.173 0.000 1.139 21 H CB -2.350 27.465 29.762 0.088 0.000 1.515 21 H HN 0.467 nan 8.280 nan 0.000 0.423 22 T N -2.695 111.942 114.554 0.139 0.000 2.930 22 T HA 0.601 4.992 4.350 0.067 0.000 0.290 22 T C -0.143 174.584 174.700 0.046 0.000 1.052 22 T CA -1.025 61.041 62.100 -0.057 0.000 1.017 22 T CB 2.860 71.601 68.868 -0.213 0.000 1.137 22 T HN 0.306 nan 8.240 nan 0.000 0.511 23 N N 0.299 118.946 118.700 -0.088 0.000 2.461 23 N HA 0.356 5.137 4.740 0.067 0.000 0.284 23 N C -1.408 173.981 175.510 -0.202 0.000 1.049 23 N CA -0.365 52.595 53.050 -0.150 0.000 0.889 23 N CB 1.830 40.265 38.487 -0.086 0.000 1.365 23 N HN 0.704 nan 8.380 nan 0.000 0.499 24 T N 2.656 117.087 114.554 -0.206 0.000 2.728 24 T HA 0.200 4.591 4.350 0.067 0.000 0.296 24 T C 0.003 174.639 174.700 -0.107 0.000 0.940 24 T CA -0.417 61.611 62.100 -0.120 0.000 1.013 24 T CB 0.307 69.143 68.868 -0.053 0.000 0.912 24 T HN 0.637 nan 8.240 nan 0.000 0.484 25 D N 3.696 124.087 120.400 -0.016 0.000 2.433 25 D HA 0.188 4.868 4.640 0.067 0.000 0.255 25 D C -1.916 174.411 176.300 0.046 0.000 1.226 25 D CA -2.262 51.752 54.000 0.024 0.000 1.015 25 D CB 0.068 40.936 40.800 0.113 0.000 1.091 25 D HN 0.111 nan 8.370 nan 0.000 0.527 26 P HA 0.004 nan 4.420 nan 0.000 0.234 26 P C 0.328 177.662 177.300 0.056 0.000 1.167 26 P CA 1.169 64.298 63.100 0.047 0.000 0.763 26 P CB 0.134 31.855 31.700 0.036 0.000 0.835 27 K N -1.500 118.944 120.400 0.072 0.000 2.399 27 K HA 0.325 4.685 4.320 0.067 0.000 0.204 27 K C 1.020 177.682 176.600 0.104 0.000 1.023 27 K CA 0.400 56.733 56.287 0.076 0.000 1.127 27 K CB -0.027 32.509 32.500 0.061 0.000 0.856 27 K HN 0.034 nan 8.250 nan 0.000 0.514 28 G N 1.627 110.487 108.800 0.100 0.000 2.179 28 G HA2 -0.308 3.693 3.960 0.067 0.000 0.260 28 G HA3 -0.308 3.693 3.960 0.067 0.000 0.260 28 G C -0.110 174.849 174.900 0.098 0.000 0.977 28 G CA -0.176 44.974 45.100 0.084 0.000 0.641 28 G HN 0.362 nan 8.290 nan 0.000 0.533 29 F N 1.870 121.814 119.950 -0.011 0.000 2.467 29 F HA 0.531 5.069 4.527 0.018 0.000 0.362 29 F C 0.634 176.410 175.800 -0.039 0.000 1.090 29 F CA -0.611 57.380 58.000 -0.016 0.000 1.202 29 F CB 1.122 40.118 39.000 -0.006 0.000 1.113 29 F HN 0.023 nan 8.300 nan 0.000 0.541 30 V N 7.896 127.393 119.914 -0.695 0.000 2.406 30 V HA 0.382 4.542 4.120 0.067 0.000 0.272 30 V C 0.175 175.870 176.094 -0.665 0.000 1.043 30 V CA -0.553 61.419 62.300 -0.547 0.000 0.915 30 V CB 0.767 32.325 31.823 -0.440 0.000 0.988 30 V HN 0.658 nan 8.190 nan 0.000 0.466 31 R N 3.195 123.472 120.500 -0.370 0.000 2.604 31 R HA 0.496 4.876 4.340 0.067 0.000 0.287 31 R C -0.717 175.388 176.300 -0.326 0.000 0.970 31 R CA -0.838 55.130 56.100 -0.219 0.000 0.946 31 R CB 1.509 31.800 30.300 -0.014 0.000 1.127 31 R HN 0.692 nan 8.270 nan 0.000 0.473 32 H N 1.782 120.814 119.070 -0.062 0.000 2.594 32 H HA 0.176 4.775 4.556 0.072 0.000 0.304 32 H C -0.253 175.030 175.328 -0.075 0.000 1.068 32 H CA -0.296 55.721 56.048 -0.050 0.000 1.308 32 H CB 1.426 31.166 29.762 -0.037 0.000 1.409 32 H HN 0.145 nan 8.280 nan 0.000 0.460 33 V N 4.123 124.009 119.914 -0.045 0.000 2.546 33 V HA -0.049 4.112 4.120 0.067 0.000 0.284 33 V C 1.013 177.043 176.094 -0.106 0.000 1.050 33 V CA -0.335 61.844 62.300 -0.201 0.000 0.981 33 V CB 1.456 32.948 31.823 -0.553 0.000 0.990 33 V HN 0.760 nan 8.190 nan 0.000 0.474 34 D N 1.247 121.595 120.400 -0.088 0.000 2.149 34 D HA -0.011 4.669 4.640 0.067 0.000 0.201 34 D C 0.475 176.826 176.300 0.086 0.000 0.972 34 D CA 1.555 55.567 54.000 0.021 0.000 0.835 34 D CB 0.071 40.939 40.800 0.114 0.000 0.966 34 D HN 0.672 nan 8.370 nan 0.000 0.476 35 H N -1.248 117.725 119.070 -0.162 0.000 3.154 35 H HA 0.215 4.812 4.556 0.067 0.000 0.330 35 H C -1.922 173.283 175.328 -0.204 0.000 1.033 35 H CA -0.616 55.379 56.048 -0.088 0.000 1.393 35 H CB -0.068 29.698 29.762 0.007 0.000 1.951 35 H HN -0.271 nan 8.280 nan 0.000 0.466 36 Y N 3.261 123.415 120.300 -0.243 0.000 2.409 36 Y HA 0.558 5.146 4.550 0.063 0.000 0.339 36 Y C 0.147 175.768 175.900 -0.466 0.000 1.033 36 Y CA -0.783 57.069 58.100 -0.413 0.000 1.094 36 Y CB 1.808 40.084 38.460 -0.306 0.000 1.210 36 Y HN 0.591 nan 8.280 nan 0.000 0.456 37 R N 1.977 122.298 120.500 -0.298 0.000 2.538 37 R HA 0.743 5.124 4.340 0.067 0.000 0.292 37 R C -2.276 173.815 176.300 -0.348 0.000 1.008 37 R CA -0.589 55.341 56.100 -0.283 0.000 0.896 37 R CB 1.300 31.435 30.300 -0.276 0.000 1.187 37 R HN 0.548 nan 8.270 nan 0.000 0.440 38 V N 4.321 124.071 119.914 -0.273 0.000 2.427 38 V HA 0.395 4.555 4.120 0.067 0.000 0.286 38 V C -0.154 175.789 176.094 -0.252 0.000 1.034 38 V CA -0.545 61.588 62.300 -0.278 0.000 0.893 38 V CB 1.514 33.249 31.823 -0.147 0.000 0.982 38 V HN 0.764 nan 8.190 nan 0.000 0.452 39 E N 5.037 125.026 120.200 -0.352 0.000 2.281 39 E HA 0.410 4.801 4.350 0.067 0.000 0.262 39 E C -1.991 174.285 176.600 -0.539 0.000 0.933 39 E CA -2.096 53.907 56.400 -0.662 0.000 0.809 39 E CB 1.573 30.433 29.700 -1.400 0.000 1.242 39 E HN 0.250 nan 8.360 nan 0.000 0.418 40 P HA -0.121 nan 4.420 nan 0.000 0.221 40 P C 0.713 178.030 177.300 0.028 0.000 1.145 40 P CA 1.338 64.364 63.100 -0.123 0.000 0.795 40 P CB -0.029 31.688 31.700 0.028 0.000 0.775 41 W N -2.031 119.307 121.300 0.063 0.000 3.127 41 W HA 0.642 5.342 4.660 0.067 0.000 0.344 41 W C 0.250 176.841 176.519 0.119 0.000 1.151 41 W CA 0.179 57.547 57.345 0.039 0.000 1.765 41 W CB 0.039 29.455 29.460 -0.074 0.000 1.085 41 W HN -0.104 nan 8.180 nan 0.000 0.596 42 G N 0.608 109.404 108.800 -0.008 0.000 2.356 42 G HA2 0.437 4.437 3.960 0.067 0.000 0.294 42 G HA3 0.437 4.437 3.960 0.067 0.000 0.294 42 G C -2.568 172.250 174.900 -0.137 0.000 1.423 42 G CA -1.011 44.198 45.100 0.182 0.000 0.806 42 G HN 0.225 nan 8.290 nan 0.000 0.527 43 L N 0.410 121.335 121.223 -0.498 0.000 2.362 43 L HA 0.851 5.232 4.340 0.067 0.000 0.275 43 L C -0.841 175.530 176.870 -0.831 0.000 0.998 43 L CA -0.979 53.250 54.840 -1.019 0.000 0.820 43 L CB 1.517 42.383 42.059 -1.988 0.000 1.270 43 L HN 0.746 nan 8.230 nan 0.000 0.415 47 R N 0.060 120.147 120.500 -0.689 0.000 2.734 47 R HA 0.832 5.213 4.340 0.067 0.000 0.271 47 R C -0.076 175.626 176.300 -0.996 0.000 1.021 47 R CA -0.118 55.604 56.100 -0.630 0.000 0.893 47 R CB 0.857 30.955 30.300 -0.338 0.000 1.244 47 R HN 1.009 nan 8.270 nan 0.000 0.464 48 T N -0.866 113.419 114.554 -0.449 0.000 2.802 48 T HA 0.318 4.708 4.350 0.067 0.000 0.305 48 T C 0.129 174.779 174.700 -0.082 0.000 1.053 48 T CA -0.422 61.581 62.100 -0.163 0.000 1.058 48 T CB 1.235 70.159 68.868 0.092 0.000 0.988 48 T HN 0.566 nan 8.240 nan 0.000 0.539 49 S N -0.125 115.595 115.700 0.033 0.000 2.549 49 S HA 0.405 4.915 4.470 0.067 0.000 0.280 49 S C -0.410 174.203 174.600 0.020 0.000 1.109 49 S CA -0.698 57.523 58.200 0.035 0.000 0.905 49 S CB 1.474 64.703 63.200 0.047 0.000 1.081 49 S HN 0.878 nan 8.310 nan 0.000 0.477 50 D N 1.572 121.970 120.400 -0.004 0.000 2.395 50 D HA 0.061 4.742 4.640 0.067 0.000 0.226 50 D C 0.344 176.588 176.300 -0.093 0.000 1.146 50 D CA -0.220 53.771 54.000 -0.016 0.000 0.830 50 D CB -0.405 40.389 40.800 -0.011 0.000 0.958 50 D HN 0.578 nan 8.370 nan 0.000 0.501 51 H N 1.527 120.385 119.070 -0.353 0.000 2.732 51 H HA 0.089 4.683 4.556 0.063 0.000 0.351 51 H C -1.506 173.675 175.328 -0.244 0.000 1.090 51 H CA -1.046 54.723 56.048 -0.466 0.000 1.431 51 H CB 1.786 30.832 29.762 -1.192 0.000 1.447 51 H HN -0.165 nan 8.280 nan 0.000 0.582 52 P HA -0.136 nan 4.420 nan 0.000 0.219 52 P C 1.042 178.565 177.300 0.372 0.000 1.146 52 P CA 1.057 64.173 63.100 0.027 0.000 0.808 52 P CB 0.463 32.113 31.700 -0.084 0.000 0.779 53 Q N -1.214 118.951 119.800 0.608 0.000 2.302 53 Q HA 0.133 4.514 4.340 0.067 0.000 0.202 53 Q C 0.740 177.080 176.000 0.567 0.000 0.936 53 Q CA 0.624 56.852 55.803 0.708 0.000 0.886 53 Q CB -0.061 29.103 28.738 0.709 0.000 0.986 53 Q HN 0.423 nan 8.270 nan 0.000 0.487 54 F N -1.886 118.165 119.950 0.168 0.000 2.601 54 F HA 0.447 5.012 4.527 0.063 0.000 0.309 54 F C 0.395 176.065 175.800 -0.218 0.000 1.089 54 F CA -1.261 56.605 58.000 -0.224 0.000 0.940 54 F CB 0.617 39.401 39.000 -0.360 0.000 1.273 54 F HN -0.006 nan 8.300 nan 0.000 0.450 55 H N -0.749 118.243 119.070 -0.129 0.000 2.755 55 H HA 0.434 5.030 4.556 0.067 0.000 0.273 55 H C -1.296 174.147 175.328 0.193 0.000 1.055 55 H CA -0.475 55.552 56.048 -0.034 0.000 1.191 55 H CB 0.140 29.855 29.762 -0.080 0.000 1.536 55 H HN 0.646 nan 8.280 nan 0.000 0.529 56 Y N 0.466 120.703 120.300 -0.105 0.000 2.519 56 Y HA 0.469 5.063 4.550 0.073 0.000 0.336 56 Y C -2.117 173.791 175.900 0.014 0.000 1.089 56 Y CA -1.654 56.396 58.100 -0.084 0.000 1.025 56 Y CB 2.180 40.443 38.460 -0.328 0.000 1.318 56 Y HN 0.179 nan 8.280 nan 0.000 0.452 57 L N 4.507 125.530 121.223 -0.335 0.000 2.410 57 L HA 0.609 4.990 4.340 0.067 0.000 0.270 57 L C -1.509 175.203 176.870 -0.264 0.000 0.983 57 L CA -0.299 54.400 54.840 -0.235 0.000 0.822 57 L CB 2.019 43.982 42.059 -0.161 0.000 1.285 57 L HN 0.702 nan 8.230 nan 0.000 0.409 58 E N 2.454 122.596 120.200 -0.097 0.000 2.227 58 E HA 0.735 5.125 4.350 0.067 0.000 0.268 58 E C -1.364 175.243 176.600 0.011 0.000 0.907 58 E CA -0.820 55.560 56.400 -0.033 0.000 0.786 58 E CB 2.184 32.163 29.700 0.465 0.000 1.191 58 E HN 0.482 nan 8.360 nan 0.000 0.411 59 S N 1.754 117.347 115.700 -0.179 0.000 2.543 59 S HA 0.458 4.969 4.470 0.067 0.000 0.271 59 S C -2.117 172.306 174.600 -0.294 0.000 1.148 59 S CA -0.693 57.462 58.200 -0.076 0.000 0.914 59 S CB 0.611 63.721 63.200 -0.149 0.000 1.096 59 S HN 0.494 nan 8.310 nan 0.000 0.471 60 W N 4.283 125.513 121.300 -0.118 0.000 2.417 60 W HA 0.586 5.288 4.660 0.069 0.000 0.315 60 W C -1.072 175.271 176.519 -0.293 0.000 1.045 60 W CA -0.577 56.632 57.345 -0.227 0.000 1.221 60 W CB 1.276 30.585 29.460 -0.252 0.000 1.309 60 W HN 0.381 nan 8.180 nan 0.000 0.453 61 L N 4.861 125.994 121.223 -0.149 0.000 2.276 61 L HA 0.388 4.768 4.340 0.067 0.000 0.286 61 L C -0.144 176.745 176.870 0.033 0.000 1.061 61 L CA -0.299 54.397 54.840 -0.239 0.000 0.807 61 L CB 0.583 42.485 42.059 -0.261 0.000 1.177 61 L HN 0.286 nan 8.230 nan 0.000 0.429 62 L N 6.379 127.600 121.223 -0.004 0.000 2.445 62 L HA 0.317 4.698 4.340 0.067 0.000 0.252 62 L C -1.659 175.331 176.870 0.200 0.000 1.105 62 L CA -1.287 53.630 54.840 0.128 0.000 0.943 62 L CB 1.154 43.234 42.059 0.036 0.000 1.277 62 L HN 0.426 nan 8.230 nan 0.000 0.465 63 P HA -0.168 nan 4.420 nan 0.000 0.216 63 P C 0.716 178.115 177.300 0.166 0.000 1.153 63 P CA 1.270 64.512 63.100 0.237 0.000 0.858 63 P CB 0.289 32.066 31.700 0.128 0.000 0.789 64 D N -1.547 118.931 120.400 0.130 0.000 2.348 64 D HA -0.007 4.673 4.640 0.067 0.000 0.216 64 D C 1.506 177.865 176.300 0.098 0.000 0.970 64 D CA 0.796 54.851 54.000 0.092 0.000 0.889 64 D CB -0.172 40.669 40.800 0.068 0.000 0.912 64 D HN 0.261 nan 8.370 nan 0.000 0.524 65 L N -1.122 120.174 121.223 0.122 0.000 2.731 65 L HA 0.250 4.631 4.340 0.067 0.000 0.240 65 L C 1.241 178.233 176.870 0.204 0.000 1.120 65 L CA 0.068 54.995 54.840 0.146 0.000 0.913 65 L CB 0.369 42.493 42.059 0.109 0.000 1.213 65 L HN -0.005 nan 8.230 nan 0.000 0.515 66 G N 1.609 110.563 108.800 0.258 0.000 2.249 66 G HA2 -0.274 3.727 3.960 0.067 0.000 0.273 66 G HA3 -0.274 3.727 3.960 0.067 0.000 0.273 66 G C -0.076 175.120 174.900 0.492 0.000 1.036 66 G CA 0.304 45.624 45.100 0.367 0.000 0.824 66 G HN 0.257 nan 8.290 nan 0.000 0.504 67 L N -1.265 120.151 121.223 0.322 0.000 2.354 67 L HA 0.741 5.122 4.340 0.067 0.000 0.269 67 L C 0.469 177.035 176.870 -0.506 0.000 1.005 67 L CA -1.195 53.692 54.840 0.080 0.000 0.819 67 L CB 2.271 44.384 42.059 0.090 0.000 1.311 67 L HN 0.184 nan 8.230 nan 0.000 0.423 68 R N 1.982 122.128 120.500 -0.590 0.000 2.435 68 R HA 0.720 5.101 4.340 0.067 0.000 0.308 68 R C -1.081 175.149 176.300 -0.117 0.000 0.975 68 R CA -0.352 55.397 56.100 -0.585 0.000 0.867 68 R CB 1.654 31.484 30.300 -0.783 0.000 1.171 68 R HN 0.774 nan 8.270 nan 0.000 0.470 69 A N 2.823 125.676 122.820 0.055 0.000 2.310 69 A HA 0.648 5.009 4.320 0.067 0.000 0.299 69 A C -0.730 177.081 177.584 0.379 0.000 1.147 69 A CA -0.397 51.797 52.037 0.262 0.000 0.818 69 A CB 1.377 20.620 19.000 0.406 0.000 1.096 69 A HN 0.702 nan 8.150 nan 0.000 0.495 70 S N 0.487 116.342 115.700 0.258 0.000 2.569 70 S HA 0.658 5.169 4.470 0.067 0.000 0.280 70 S C -0.858 173.524 174.600 -0.363 0.000 1.111 70 S CA -0.327 57.844 58.200 -0.047 0.000 0.887 70 S CB 1.293 64.264 63.200 -0.381 0.000 1.095 70 S HN 0.568 nan 8.310 nan 0.000 0.476 71 I N 2.347 122.564 120.570 -0.588 0.000 2.436 71 I HA 0.422 4.632 4.170 0.067 0.000 0.289 71 I C -1.442 174.215 176.117 -0.768 0.000 1.010 71 I CA -0.517 60.382 61.300 -0.668 0.000 1.098 71 I CB 1.209 38.784 38.000 -0.708 0.000 1.266 71 I HN 0.488 nan 8.210 nan 0.000 0.434 72 F N 4.100 123.691 119.950 -0.598 0.000 2.405 72 F HA 0.325 4.889 4.527 0.062 0.000 0.355 72 F C 0.764 176.037 175.800 -0.879 0.000 1.121 72 F CA -0.509 56.930 58.000 -0.936 0.000 1.112 72 F CB 0.549 38.617 39.000 -1.554 0.000 1.126 72 F HN 0.350 nan 8.300 nan 0.000 0.481 73 H N 4.653 123.467 119.070 -0.427 0.000 3.008 73 H HA 0.098 4.694 4.556 0.066 0.000 0.268 73 H C -0.652 174.418 175.328 -0.430 0.000 1.323 73 H CA -0.384 55.447 56.048 -0.362 0.000 1.401 73 H CB 0.011 29.583 29.762 -0.317 0.000 1.556 73 H HN 0.513 nan 8.280 nan 0.000 0.502 74 Y N 1.845 122.146 120.300 0.001 0.000 2.480 74 Y HA -0.056 4.534 4.550 0.067 0.000 0.338 74 Y C 1.577 177.541 175.900 0.107 0.000 1.220 74 Y CA 0.093 58.246 58.100 0.088 0.000 1.430 74 Y CB 0.265 38.801 38.460 0.127 0.000 1.311 74 Y HN 0.513 nan 8.280 nan 0.000 0.575 75 H N 2.881 122.182 119.070 0.385 0.000 2.913 75 H HA 0.038 4.634 4.556 0.066 0.000 0.365 75 H C -2.024 173.367 175.328 0.105 0.000 1.155 75 H CA -1.612 54.557 56.048 0.203 0.000 1.417 75 H CB 0.077 29.785 29.762 -0.089 0.000 1.386 75 H HN 0.359 nan 8.280 nan 0.000 0.614 76 P HA -0.099 nan 4.420 nan 0.000 0.265 76 P C -0.334 177.021 177.300 0.093 0.000 1.187 76 P CA 0.599 63.674 63.100 -0.041 0.000 0.766 76 P CB 0.084 31.691 31.700 -0.155 0.000 0.820 77 Y N -0.971 119.445 120.300 0.193 0.000 4.929 77 Y HA -0.267 4.323 4.550 0.066 0.000 0.253 77 Y C 1.142 177.247 175.900 0.343 0.000 0.946 77 Y CA 1.151 59.390 58.100 0.231 0.000 1.905 77 Y CB -2.899 35.693 38.460 0.220 0.000 1.400 77 Y HN 0.662 nan 8.280 nan 0.000 0.531 78 H N -0.829 118.339 119.070 0.163 0.000 2.674 78 H HA 0.176 4.771 4.556 0.066 0.000 0.274 78 H C 0.891 176.115 175.328 -0.174 0.000 1.121 78 H CA -0.256 55.840 56.048 0.080 0.000 1.132 78 H CB 0.527 30.431 29.762 0.238 0.000 1.606 78 H HN 0.156 nan 8.280 nan 0.000 0.558 79 Q N 2.357 122.139 119.800 -0.030 0.000 2.274 79 Q HA 0.027 4.408 4.340 0.067 0.000 0.280 79 Q C -0.189 175.537 176.000 -0.458 0.000 1.047 79 Q CA 0.273 55.927 55.803 -0.248 0.000 0.907 79 Q CB 0.319 29.030 28.738 -0.046 0.000 1.171 79 Q HN 0.316 nan 8.270 nan 0.000 0.381 80 R N 2.993 122.994 120.500 -0.832 0.000 2.500 80 R HA 0.162 4.543 4.340 0.067 0.000 0.277 80 R C -0.552 175.630 176.300 -0.197 0.000 1.026 80 R CA -0.749 55.071 56.100 -0.466 0.000 1.058 80 R CB 0.704 30.704 30.300 -0.500 0.000 1.078 80 R HN 0.629 nan 8.270 nan 0.000 0.509 81 D N 2.792 123.122 120.400 -0.115 0.000 2.688 81 D HA -0.003 4.677 4.640 0.067 0.000 0.228 81 D C -0.580 175.706 176.300 -0.023 0.000 1.116 81 D CA 0.208 54.173 54.000 -0.059 0.000 1.023 81 D CB 0.026 40.798 40.800 -0.046 0.000 1.100 81 D HN 0.370 nan 8.370 nan 0.000 0.487 82 Q N 0.305 120.097 119.800 -0.012 0.000 2.391 82 Q HA 0.284 4.665 4.340 0.067 0.000 0.279 82 Q C -0.843 175.127 176.000 -0.050 0.000 1.028 82 Q CA -0.789 55.022 55.803 0.013 0.000 0.836 82 Q CB 1.353 30.144 28.738 0.088 0.000 1.414 82 Q HN -0.124 nan 8.270 nan 0.000 0.397 83 D N 0.117 120.449 120.400 -0.114 0.000 2.259 83 D HA 0.087 4.768 4.640 0.067 0.000 0.216 83 D C -0.123 175.745 176.300 -0.720 0.000 0.961 83 D CA 1.056 54.832 54.000 -0.374 0.000 0.878 83 D CB 0.544 41.160 40.800 -0.307 0.000 1.009 83 D HN 0.437 nan 8.370 nan 0.000 0.490 84 H N -1.242 117.837 119.070 0.015 0.000 2.851 84 H HA 0.257 4.853 4.556 0.066 0.000 0.372 84 H C -1.436 173.988 175.328 0.159 0.000 1.158 84 H CA -0.598 55.463 56.048 0.023 0.000 1.159 84 H CB 1.834 31.623 29.762 0.046 0.000 1.757 84 H HN -0.025 nan 8.280 nan 0.000 0.546 85 Y N 1.484 121.892 120.300 0.180 0.000 2.409 85 Y HA 0.493 5.082 4.550 0.065 0.000 0.343 85 Y C -1.449 174.567 175.900 0.193 0.000 0.973 85 Y CA -0.577 57.646 58.100 0.204 0.000 1.064 85 Y CB 1.280 39.937 38.460 0.328 0.000 1.207 85 Y HN 0.313 nan 8.280 nan 0.000 0.452 86 V N 5.885 125.494 119.914 -0.507 0.000 2.525 86 V HA 0.303 4.464 4.120 0.067 0.000 0.299 86 V C -1.014 174.849 176.094 -0.386 0.000 1.034 86 V CA -1.019 61.127 62.300 -0.255 0.000 0.863 86 V CB 1.713 33.509 31.823 -0.044 0.000 0.999 86 V HN 0.750 nan 8.190 nan 0.000 0.423 87 D N 3.577 123.885 120.400 -0.152 0.000 2.210 87 D HA 0.565 5.246 4.640 0.067 0.000 0.249 87 D C -0.527 175.890 176.300 0.195 0.000 1.062 87 D CA -0.154 53.872 54.000 0.043 0.000 0.891 87 D CB 2.728 43.677 40.800 0.248 0.000 1.186 87 D HN 0.254 nan 8.370 nan 0.000 0.432 88 I N 1.046 121.736 120.570 0.201 0.000 2.437 88 I HA 0.555 4.765 4.170 0.067 0.000 0.298 88 I C 1.079 177.300 176.117 0.173 0.000 0.984 88 I CA 0.263 61.707 61.300 0.239 0.000 1.214 88 I CB 1.755 39.859 38.000 0.173 0.000 1.365 88 I HN 0.536 nan 8.210 nan 0.000 0.469 89 G N 3.028 111.871 108.800 0.071 0.000 2.392 89 G HA2 0.304 4.304 3.960 0.067 0.000 0.260 89 G HA3 0.304 4.304 3.960 0.067 0.000 0.260 89 G C -1.410 173.125 174.900 -0.608 0.000 1.226 89 G CA -0.573 44.200 45.100 -0.544 0.000 0.913 89 G HN 0.386 nan 8.290 nan 0.000 0.483 90 T N 1.116 115.076 114.554 -0.990 0.000 2.770 90 T HA 0.653 5.043 4.350 0.067 0.000 0.283 90 T C -1.396 172.755 174.700 -0.916 0.000 0.988 90 T CA 0.056 61.792 62.100 -0.607 0.000 0.957 90 T CB 0.729 69.437 68.868 -0.267 0.000 0.930 90 T HN 0.326 nan 8.240 nan 0.000 0.443 91 F N 1.727 121.670 119.950 -0.011 0.000 2.493 91 F HA 0.504 5.069 4.527 0.064 0.000 0.329 91 F C 0.657 176.453 175.800 -0.007 0.000 1.126 91 F CA -0.855 57.159 58.000 0.022 0.000 0.937 91 F CB 1.925 40.965 39.000 0.066 0.000 1.146 91 F HN 0.326 nan 8.300 nan 0.000 0.442 92 T N 3.252 117.848 114.554 0.071 0.000 2.809 92 T HA 0.346 4.736 4.350 0.067 0.000 0.284 92 T C -0.188 174.255 174.700 -0.428 0.000 0.992 92 T CA -0.785 61.237 62.100 -0.129 0.000 0.957 92 T CB 1.330 70.136 68.868 -0.104 0.000 0.942 92 T HN 0.548 nan 8.240 nan 0.000 0.439 93 R N 1.890 121.899 120.500 -0.820 0.000 2.643 93 R HA 0.515 4.896 4.340 0.067 0.000 0.270 93 R C 0.109 175.847 176.300 -0.937 0.000 1.061 93 R CA 0.003 55.122 56.100 -1.634 0.000 1.107 93 R CB 0.183 29.790 30.300 -1.155 0.000 0.999 93 R HN 0.817 nan 8.270 nan 0.000 0.460 94 G N 1.443 109.651 108.800 -0.986 0.000 2.659 94 G HA2 0.158 4.158 3.960 0.067 0.000 0.296 94 G HA3 0.158 4.158 3.960 0.067 0.000 0.296 94 G C -0.563 174.215 174.900 -0.202 0.000 1.369 94 G CA -0.592 44.292 45.100 -0.360 0.000 0.937 94 G HN 0.746 nan 8.290 nan 0.000 0.485 95 D N -0.518 119.831 120.400 -0.084 0.000 2.355 95 D HA 0.023 4.704 4.640 0.067 0.000 0.218 95 D C 0.951 177.274 176.300 0.037 0.000 1.004 95 D CA 1.102 55.099 54.000 -0.005 0.000 0.880 95 D CB 0.349 41.140 40.800 -0.016 0.000 0.911 95 D HN 0.404 nan 8.370 nan 0.000 0.528 96 D N -0.440 119.980 120.400 0.032 0.000 2.626 96 D HA 0.107 4.787 4.640 0.067 0.000 0.274 96 D C 0.123 176.468 176.300 0.074 0.000 1.045 96 D CA -0.055 53.966 54.000 0.036 0.000 0.925 96 D CB 0.470 41.277 40.800 0.010 0.000 1.260 96 D HN 0.074 nan 8.370 nan 0.000 0.490 97 V N 0.802 120.786 119.914 0.116 0.000 2.612 97 V HA 0.363 4.523 4.120 0.067 0.000 0.301 97 V C -1.390 174.873 176.094 0.282 0.000 1.059 97 V CA -1.042 61.375 62.300 0.195 0.000 0.886 97 V CB 1.830 33.738 31.823 0.142 0.000 1.007 97 V HN 0.071 nan 8.190 nan 0.000 0.426 98 W N 2.833 124.183 121.300 0.082 0.000 2.415 98 W HA 0.767 5.464 4.660 0.062 0.000 0.355 98 W C 0.223 176.909 176.519 0.278 0.000 1.161 98 W CA -0.619 56.788 57.345 0.104 0.000 1.315 98 W CB 1.021 30.445 29.460 -0.060 0.000 1.261 98 W HN 0.407 nan 8.180 nan 0.000 0.636 99 K N 0.787 121.412 120.400 0.376 0.000 2.502 99 K HA 0.579 4.940 4.320 0.067 0.000 0.257 99 K C -1.158 175.560 176.600 0.197 0.000 0.938 99 K CA -0.571 55.774 56.287 0.097 0.000 0.819 99 K CB 2.064 34.468 32.500 -0.160 0.000 1.333 99 K HN 0.338 nan 8.250 nan 0.000 0.434 100 S N 2.032 117.824 115.700 0.154 0.000 2.542 100 S HA 0.473 4.984 4.470 0.067 0.000 0.293 100 S C -1.639 172.863 174.600 -0.163 0.000 1.089 100 S CA -0.565 57.722 58.200 0.147 0.000 0.961 100 S CB 1.338 64.899 63.200 0.602 0.000 1.062 100 S HN 0.613 nan 8.310 nan 0.000 0.483 101 E N 2.349 122.286 120.200 -0.438 0.000 2.343 101 E HA 0.192 4.583 4.350 0.067 0.000 0.260 101 E C -1.930 174.283 176.600 -0.646 0.000 0.908 101 E CA -0.601 55.554 56.400 -0.407 0.000 0.814 101 E CB 1.437 30.930 29.700 -0.345 0.000 1.302 101 E HN 0.575 nan 8.360 nan 0.000 0.408 102 D N 1.933 122.127 120.400 -0.345 0.000 2.295 102 D HA 0.089 4.769 4.640 0.067 0.000 0.248 102 D C -0.337 175.782 176.300 -0.301 0.000 1.154 102 D CA -0.131 53.716 54.000 -0.254 0.000 0.857 102 D CB 0.607 41.381 40.800 -0.044 0.000 1.117 102 D HN 0.626 nan 8.370 nan 0.000 0.468 103 H N 3.837 122.820 119.070 -0.145 0.000 2.577 103 H HA 0.107 4.702 4.556 0.066 0.000 0.306 103 H C -0.047 175.359 175.328 0.131 0.000 1.109 103 H CA -0.423 55.579 56.048 -0.077 0.000 1.063 103 H CB 0.036 29.823 29.762 0.042 0.000 1.535 103 H HN 0.483 nan 8.280 nan 0.000 0.532 104 Y N -2.451 117.974 120.300 0.208 0.000 2.768 104 Y HA -0.374 4.218 4.550 0.069 0.000 0.480 104 Y C 0.589 176.584 175.900 0.158 0.000 1.271 104 Y CA 0.363 58.567 58.100 0.173 0.000 2.593 104 Y CB -1.226 37.300 38.460 0.111 0.000 0.968 104 Y HN 0.118 nan 8.280 nan 0.000 0.531 105 L N 4.413 125.810 121.223 0.290 0.000 2.483 105 L HA 0.229 4.610 4.340 0.067 0.000 0.276 105 L C 0.297 177.252 176.870 0.142 0.000 1.213 105 L CA 0.670 55.624 54.840 0.190 0.000 0.843 105 L CB 0.176 42.325 42.059 0.151 0.000 1.107 105 L HN 0.314 nan 8.230 nan 0.000 0.487 106 D N 2.397 122.853 120.400 0.093 0.000 2.602 106 D HA 0.519 5.199 4.640 0.067 0.000 0.236 106 D C -1.143 175.131 176.300 -0.042 0.000 1.209 106 D CA -0.684 53.297 54.000 -0.032 0.000 0.831 106 D CB 2.267 43.010 40.800 -0.096 0.000 1.478 106 D HN 0.249 nan 8.370 nan 0.000 0.438 107 L N 0.369 121.512 121.223 -0.133 0.000 2.329 107 L HA 0.540 4.921 4.340 0.067 0.000 0.279 107 L C -0.483 176.373 176.870 -0.023 0.000 1.014 107 L CA -1.253 53.563 54.840 -0.040 0.000 0.814 107 L CB 2.212 44.265 42.059 -0.009 0.000 1.257 107 L HN 0.174 nan 8.230 nan 0.000 0.424 108 V N 3.716 123.676 119.914 0.077 0.000 2.384 108 V HA 0.391 4.552 4.120 0.067 0.000 0.287 108 V C -0.093 176.068 176.094 0.112 0.000 1.020 108 V CA -0.567 61.818 62.300 0.140 0.000 0.850 108 V CB 2.108 34.030 31.823 0.165 0.000 0.987 108 V HN 0.434 nan 8.190 nan 0.000 0.436 109 V N 6.265 126.261 119.914 0.138 0.000 2.417 109 V HA 0.521 4.682 4.120 0.067 0.000 0.291 109 V C 0.085 176.243 176.094 0.107 0.000 1.024 109 V CA -0.792 61.590 62.300 0.137 0.000 0.861 109 V CB 1.778 33.720 31.823 0.199 0.000 0.985 109 V HN 0.775 nan 8.190 nan 0.000 0.436 110 R N 2.573 123.117 120.500 0.073 0.000 2.239 110 R HA 0.392 4.773 4.340 0.067 0.000 0.332 110 R C -0.236 176.103 176.300 0.065 0.000 0.988 110 R CA -0.520 55.604 56.100 0.041 0.000 0.859 110 R CB 1.304 31.608 30.300 0.006 0.000 1.148 110 R HN 0.694 nan 8.270 nan 0.000 0.482 111 T N 1.659 116.264 114.554 0.086 0.000 2.866 111 T HA 0.062 4.452 4.350 0.067 0.000 0.293 111 T C 1.378 176.137 174.700 0.098 0.000 1.005 111 T CA 1.480 63.655 62.100 0.125 0.000 1.162 111 T CB 0.644 69.588 68.868 0.127 0.000 0.968 111 T HN 0.938 nan 8.240 nan 0.000 0.530 112 G N 3.231 112.114 108.800 0.138 0.000 2.159 112 G HA2 -0.286 3.715 3.960 0.067 0.000 0.256 112 G HA3 -0.286 3.715 3.960 0.067 0.000 0.256 112 G C 0.831 175.771 174.900 0.067 0.000 0.977 112 G CA 0.626 45.798 45.100 0.119 0.000 0.652 112 G HN 0.684 nan 8.290 nan 0.000 0.531 113 R N -0.196 120.306 120.500 0.004 0.000 2.789 113 R HA 0.435 4.816 4.340 0.067 0.000 0.166 113 R C -0.014 176.050 176.300 -0.393 0.000 0.957 113 R CA 0.910 56.935 56.100 -0.126 0.000 1.084 113 R CB 0.438 30.699 30.300 -0.065 0.000 1.312 113 R HN 0.515 nan 8.270 nan 0.000 0.546 114 D N -1.343 118.877 120.400 -0.300 0.000 2.710 114 D HA 0.231 4.912 4.640 0.067 0.000 0.276 114 D C -1.233 175.032 176.300 -0.058 0.000 1.267 114 D CA -0.563 53.224 54.000 -0.355 0.000 0.772 114 D CB 1.424 42.093 40.800 -0.219 0.000 1.299 114 D HN -0.109 nan 8.370 nan 0.000 0.421 115 T N -0.211 114.351 114.554 0.014 0.000 2.881 115 T HA 0.601 4.992 4.350 0.067 0.000 0.290 115 T C -1.217 173.508 174.700 0.040 0.000 1.000 115 T CA -0.580 61.563 62.100 0.072 0.000 0.978 115 T CB 1.722 70.658 68.868 0.112 0.000 0.997 115 T HN 0.539 nan 8.240 nan 0.000 0.443 116 E N 2.119 122.346 120.200 0.044 0.000 2.183 116 E HA 0.606 4.996 4.350 0.067 0.000 0.271 116 E C -1.396 175.232 176.600 0.046 0.000 0.919 116 E CA -0.872 55.552 56.400 0.040 0.000 0.781 116 E CB 1.040 30.765 29.700 0.041 0.000 1.140 116 E HN 0.383 nan 8.360 nan 0.000 0.402 117 L N 5.796 127.044 121.223 0.041 0.000 2.264 117 L HA 0.483 4.864 4.340 0.067 0.000 0.289 117 L C -1.644 175.262 176.870 0.059 0.000 1.044 117 L CA -0.139 54.729 54.840 0.046 0.000 0.807 117 L CB 0.442 42.523 42.059 0.036 0.000 1.192 117 L HN 0.641 nan 8.230 nan 0.000 0.425 118 L N 4.208 125.478 121.223 0.079 0.000 2.303 118 L HA 0.555 4.936 4.340 0.067 0.000 0.266 118 L C 0.039 176.978 176.870 0.115 0.000 1.011 118 L CA -0.964 53.936 54.840 0.099 0.000 0.818 118 L CB 1.421 43.558 42.059 0.130 0.000 1.326 118 L HN 0.577 nan 8.230 nan 0.000 0.435 119 D N -0.036 120.434 120.400 0.116 0.000 3.068 119 D HA -0.150 4.530 4.640 0.067 0.000 0.218 119 D C 1.126 177.491 176.300 0.109 0.000 1.145 119 D CA 0.566 54.647 54.000 0.135 0.000 0.896 119 D CB -1.084 39.836 40.800 0.201 0.000 1.105 119 D HN 0.268 nan 8.370 nan 0.000 0.423 120 V N 0.961 120.920 119.914 0.075 0.000 2.407 120 V HA -0.288 3.872 4.120 0.067 0.000 0.248 120 V C 2.496 178.602 176.094 0.021 0.000 1.055 120 V CA 2.378 64.707 62.300 0.049 0.000 1.049 120 V CB -0.284 31.561 31.823 0.036 0.000 0.662 120 V HN 0.381 nan 8.190 nan 0.000 0.455 121 D N 0.609 121.022 120.400 0.022 0.000 2.123 121 D HA -0.259 4.422 4.640 0.067 0.000 0.196 121 D C 1.780 178.057 176.300 -0.039 0.000 0.992 121 D CA 1.728 55.727 54.000 -0.001 0.000 0.833 121 D CB -0.474 40.334 40.800 0.012 0.000 0.954 121 D HN 0.584 nan 8.370 nan 0.000 0.455 122 E N -0.014 120.167 120.200 -0.030 0.000 2.072 122 E HA -0.060 4.331 4.350 0.067 0.000 0.191 122 E C 1.291 177.667 176.600 -0.374 0.000 0.985 122 E CA -0.144 56.172 56.400 -0.139 0.000 0.801 122 E CB -0.149 29.562 29.700 0.019 0.000 0.750 122 E HN 0.241 nan 8.360 nan 0.000 0.452 126 A N 1.099 123.730 122.820 -0.314 0.000 1.933 126 A HA -0.217 4.144 4.320 0.067 0.000 0.218 126 A C 1.900 179.416 177.584 -0.113 0.000 1.175 126 A CA 2.266 54.117 52.037 -0.311 0.000 0.628 126 A CB -0.727 17.830 19.000 -0.739 0.000 0.814 126 A HN 0.354 nan 8.150 nan 0.000 0.444 127 H N 0.612 119.583 119.070 -0.165 0.000 2.357 127 H HA -0.094 4.501 4.556 0.066 0.000 0.301 127 H C 2.333 177.619 175.328 -0.070 0.000 1.082 127 H CA 2.556 58.549 56.048 -0.093 0.000 1.342 127 H CB -0.390 29.325 29.762 -0.078 0.000 1.389 127 H HN 0.508 nan 8.280 nan 0.000 0.511 128 T N -2.728 111.737 114.554 -0.149 0.000 2.915 128 T HA -0.133 4.257 4.350 0.067 0.000 0.269 128 T C 1.850 176.451 174.700 -0.165 0.000 1.071 128 T CA 1.439 63.426 62.100 -0.189 0.000 1.132 128 T CB -0.813 68.005 68.868 -0.083 0.000 0.878 128 T HN 0.523 nan 8.240 nan 0.000 0.479 129 T N -2.033 112.446 114.554 -0.126 0.000 3.107 129 T HA 0.478 4.869 4.350 0.067 0.000 0.249 129 T C 1.709 176.360 174.700 -0.083 0.000 1.096 129 T CA 0.313 62.359 62.100 -0.089 0.000 1.012 129 T CB -0.349 68.481 68.868 -0.064 0.000 0.977 129 T HN 0.921 nan 8.240 nan 0.000 0.527 130 G N 1.403 110.133 108.800 -0.116 0.000 2.137 130 G HA2 -0.232 3.769 3.960 0.067 0.000 0.237 130 G HA3 -0.232 3.769 3.960 0.067 0.000 0.237 130 G C 0.588 175.473 174.900 -0.026 0.000 1.002 130 G CA 0.325 45.373 45.100 -0.087 0.000 0.702 130 G HN 0.560 nan 8.290 nan 0.000 0.515 131 L N -1.217 120.002 121.223 -0.007 0.000 2.313 131 L HA 0.277 4.657 4.340 0.067 0.000 0.214 131 L C 1.021 177.940 176.870 0.082 0.000 1.119 131 L CA 0.735 55.605 54.840 0.049 0.000 0.809 131 L CB -0.329 41.774 42.059 0.073 0.000 0.933 131 L HN 0.416 nan 8.230 nan 0.000 0.449 132 L N -3.515 117.751 121.223 0.072 0.000 2.415 132 L HA 0.536 4.916 4.340 0.067 0.000 0.256 132 L C -0.893 176.029 176.870 0.087 0.000 1.010 132 L CA -1.556 53.319 54.840 0.057 0.000 0.826 132 L CB 0.491 42.563 42.059 0.020 0.000 1.405 132 L HN -0.117 nan 8.230 nan 0.000 0.410 133 D N -1.123 119.310 120.400 0.055 0.000 2.398 133 D HA 0.300 4.980 4.640 0.067 0.000 0.247 133 D C 0.747 177.130 176.300 0.139 0.000 1.227 133 D CA 0.035 54.093 54.000 0.096 0.000 0.980 133 D CB 0.291 41.117 40.800 0.044 0.000 1.106 133 D HN 0.659 nan 8.370 nan 0.000 0.493 134 T N -0.275 114.389 114.554 0.184 0.000 2.746 134 T HA -0.080 4.311 4.350 0.067 0.000 0.267 134 T C 1.910 176.580 174.700 -0.051 0.000 1.039 134 T CA 1.693 63.826 62.100 0.055 0.000 1.142 134 T CB -0.561 68.380 68.868 0.121 0.000 0.866 134 T HN 0.588 nan 8.240 nan 0.000 0.444 135 A N 1.593 124.406 122.820 -0.011 0.000 1.908 135 A HA -0.149 4.211 4.320 0.067 0.000 0.218 135 A C 2.565 180.123 177.584 -0.044 0.000 1.181 135 A CA 2.134 54.157 52.037 -0.023 0.000 0.627 135 A CB -1.274 17.722 19.000 -0.006 0.000 0.818 135 A HN 0.484 nan 8.150 nan 0.000 0.445 136 T N 0.056 114.572 114.554 -0.063 0.000 2.857 136 T HA 0.087 4.478 4.350 0.067 0.000 0.266 136 T C 2.221 176.839 174.700 -0.137 0.000 1.048 136 T CA 1.353 63.378 62.100 -0.126 0.000 1.139 136 T CB -0.384 68.347 68.868 -0.228 0.000 0.874 136 T HN 0.584 nan 8.240 nan 0.000 0.455 137 A N 1.744 124.487 122.820 -0.129 0.000 1.873 137 A HA -0.120 4.241 4.320 0.067 0.000 0.215 137 A C 2.180 179.700 177.584 -0.107 0.000 1.186 137 A CA 1.591 53.548 52.037 -0.134 0.000 0.616 137 A CB -0.584 18.259 19.000 -0.262 0.000 0.823 137 A HN 0.546 nan 8.150 nan 0.000 0.442 138 E N -0.942 119.187 120.200 -0.119 0.000 2.049 138 E HA -0.313 4.077 4.350 0.067 0.000 0.198 138 E C 2.274 178.859 176.600 -0.025 0.000 1.007 138 E CA 1.663 58.020 56.400 -0.072 0.000 0.809 138 E CB -0.181 29.483 29.700 -0.061 0.000 0.749 138 E HN 0.639 nan 8.360 nan 0.000 0.450 139 Q N 0.716 120.509 119.800 -0.011 0.000 2.096 139 Q HA -0.159 4.222 4.340 0.067 0.000 0.204 139 Q C 1.926 177.962 176.000 0.060 0.000 0.982 139 Q CA 1.907 57.726 55.803 0.027 0.000 0.850 139 Q CB -0.444 28.316 28.738 0.036 0.000 0.901 139 Q HN 0.280 nan 8.270 nan 0.000 0.422 140 A N 0.194 123.054 122.820 0.067 0.000 1.883 140 A HA -0.186 4.174 4.320 0.067 0.000 0.217 140 A C 2.177 179.811 177.584 0.084 0.000 1.186 140 A CA 1.711 53.819 52.037 0.118 0.000 0.624 140 A CB -0.839 18.250 19.000 0.148 0.000 0.822 140 A HN 0.483 nan 8.150 nan 0.000 0.444 141 I N -0.413 120.183 120.570 0.043 0.000 2.226 141 I HA -0.257 3.953 4.170 0.067 0.000 0.245 141 I C 2.321 178.455 176.117 0.029 0.000 1.100 141 I CA 1.146 62.463 61.300 0.029 0.000 1.374 141 I CB -0.308 37.692 38.000 0.001 0.000 1.057 141 I HN 0.290 nan 8.210 nan 0.000 0.413 142 L N -0.273 120.966 121.223 0.028 0.000 2.141 142 L HA -0.168 4.212 4.340 0.067 0.000 0.209 142 L C 2.572 179.471 176.870 0.048 0.000 1.094 142 L CA 1.261 56.118 54.840 0.030 0.000 0.763 142 L CB -0.899 41.176 42.059 0.026 0.000 0.908 142 L HN 0.226 nan 8.230 nan 0.000 0.437 143 T N -0.036 114.562 114.554 0.073 0.000 2.708 143 T HA -0.153 4.237 4.350 0.067 0.000 0.266 143 T C 2.060 176.812 174.700 0.087 0.000 1.037 143 T CA 1.358 63.520 62.100 0.103 0.000 1.146 143 T CB -0.177 68.773 68.868 0.135 0.000 0.865 143 T HN 0.443 nan 8.240 nan 0.000 0.435 144 A N 1.732 124.595 122.820 0.072 0.000 1.883 144 A HA -0.157 4.203 4.320 0.067 0.000 0.217 144 A C 2.637 180.221 177.584 -0.000 0.000 1.186 144 A CA 2.473 54.536 52.037 0.045 0.000 0.624 144 A CB -1.334 17.695 19.000 0.048 0.000 0.822 144 A HN 0.644 nan 8.150 nan 0.000 0.444 145 T N -3.336 111.216 114.554 -0.003 0.000 2.821 145 T HA -0.125 4.265 4.350 0.067 0.000 0.267 145 T C 1.807 176.465 174.700 -0.070 0.000 1.046 145 T CA 2.007 64.087 62.100 -0.033 0.000 1.139 145 T CB -1.109 67.747 68.868 -0.019 0.000 0.871 145 T HN 0.327 nan 8.240 nan 0.000 0.454 146 T N 2.257 116.788 114.554 -0.037 0.000 2.699 146 T HA -0.018 4.373 4.350 0.067 0.000 0.268 146 T C 2.419 176.986 174.700 -0.222 0.000 1.036 146 T CA 1.551 63.622 62.100 -0.048 0.000 1.147 146 T CB -0.841 68.066 68.868 0.064 0.000 0.862 146 T HN 0.637 nan 8.240 nan 0.000 0.446 147 A N 0.841 123.537 122.820 -0.206 0.000 1.872 147 A HA 0.061 4.422 4.320 0.067 0.000 0.214 147 A C 2.306 179.558 177.584 -0.552 0.000 1.187 147 A CA 1.008 52.751 52.037 -0.489 0.000 0.614 147 A CB -0.742 18.221 19.000 -0.061 0.000 0.826 147 A HN 0.492 nan 8.150 nan 0.000 0.442 148 I N -0.083 120.327 120.570 -0.266 0.000 2.208 148 I HA -0.278 3.932 4.170 0.067 0.000 0.245 148 I C 2.377 178.332 176.117 -0.270 0.000 1.097 148 I CA 1.809 62.992 61.300 -0.195 0.000 1.363 148 I CB -0.289 37.658 38.000 -0.089 0.000 1.051 148 I HN 0.393 nan 8.210 nan 0.000 0.413 149 D N 0.803 121.031 120.400 -0.287 0.000 2.084 149 D HA -0.154 4.526 4.640 0.067 0.000 0.194 149 D C 2.153 178.204 176.300 -0.414 0.000 0.990 149 D CA 1.791 55.626 54.000 -0.275 0.000 0.826 149 D CB -0.208 40.478 40.800 -0.190 0.000 0.971 149 D HN 0.344 nan 8.370 nan 0.000 0.453 150 G N 0.912 109.254 108.800 -0.763 0.000 2.421 150 G HA2 -0.196 3.805 3.960 0.067 0.000 0.216 150 G HA3 -0.196 3.805 3.960 0.067 0.000 0.216 150 G C 2.046 176.471 174.900 -0.792 0.000 1.171 150 G CA 0.695 45.076 45.100 -1.199 0.000 0.775 150 G HN 0.350 nan 8.290 nan 0.000 0.543 151 I N 1.493 121.594 120.570 -0.781 0.000 2.163 151 I HA -0.226 3.985 4.170 0.067 0.000 0.243 151 I C 3.292 179.241 176.117 -0.279 0.000 1.085 151 I CA 1.200 62.343 61.300 -0.262 0.000 1.347 151 I CB -0.238 37.670 38.000 -0.154 0.000 1.044 151 I HN 0.243 nan 8.210 nan 0.000 0.408 152 A N 0.506 123.079 122.820 -0.412 0.000 1.972 152 A HA -0.075 4.285 4.320 0.067 0.000 0.219 152 A C 2.405 179.698 177.584 -0.485 0.000 1.169 152 A CA 1.657 53.275 52.037 -0.698 0.000 0.635 152 A CB -0.704 18.066 19.000 -0.383 0.000 0.810 152 A HN 0.449 nan 8.150 nan 0.000 0.446 153 A N -1.533 121.093 122.820 -0.323 0.000 2.206 153 A HA 0.080 4.440 4.320 0.067 0.000 0.211 153 A C 0.897 178.183 177.584 -0.498 0.000 1.158 153 A CA 0.910 52.741 52.037 -0.344 0.000 0.761 153 A CB -0.497 18.316 19.000 -0.311 0.000 0.801 153 A HN 0.622 nan 8.150 nan 0.000 0.473 154 H N -1.488 117.505 119.070 -0.129 0.000 2.534 154 H HA 0.428 5.024 4.556 0.068 0.000 0.250 154 H C 1.051 176.360 175.328 -0.032 0.000 1.256 154 H CA 0.034 56.063 56.048 -0.032 0.000 1.000 154 H CB 0.099 29.901 29.762 0.066 0.000 1.801 154 H HN 0.393 nan 8.280 nan 0.000 0.569 155 G N 1.140 109.922 108.800 -0.031 0.000 2.221 155 G HA2 -0.373 3.628 3.960 0.067 0.000 0.265 155 G HA3 -0.373 3.628 3.960 0.067 0.000 0.265 155 G C -0.243 174.735 174.900 0.131 0.000 1.041 155 G CA 0.327 45.455 45.100 0.046 0.000 0.807 155 G HN 0.847 nan 8.290 nan 0.000 0.502 156 H N -1.046 118.057 119.070 0.056 0.000 2.604 156 H HA -0.122 4.474 4.556 0.067 0.000 0.321 156 H C 0.241 175.627 175.328 0.096 0.000 1.132 156 H CA 1.565 57.647 56.048 0.057 0.000 1.129 156 H CB -0.652 29.132 29.762 0.037 0.000 1.526 156 H HN 0.505 nan 8.280 nan 0.000 0.415 157 D N 0.439 120.943 120.400 0.173 0.000 2.469 157 D HA 0.111 4.791 4.640 0.067 0.000 0.251 157 D C 0.843 177.251 176.300 0.181 0.000 1.173 157 D CA -0.655 53.453 54.000 0.180 0.000 0.882 157 D CB 0.935 41.829 40.800 0.156 0.000 1.129 157 D HN 0.196 nan 8.370 nan 0.000 0.549 158 L N 4.637 125.964 121.223 0.175 0.000 2.012 158 L HA 0.056 4.436 4.340 0.067 0.000 0.210 158 L C 2.093 179.006 176.870 0.071 0.000 1.073 158 L CA 2.650 57.592 54.840 0.170 0.000 0.748 158 L CB -0.676 41.424 42.059 0.069 0.000 0.891 158 L HN 0.537 nan 8.230 nan 0.000 0.431 159 G N -1.134 107.658 108.800 -0.013 0.000 2.442 159 G HA2 -0.314 3.687 3.960 0.067 0.000 0.219 159 G HA3 -0.314 3.687 3.960 0.067 0.000 0.219 159 G C 1.847 176.682 174.900 -0.109 0.000 1.141 159 G CA 0.861 45.913 45.100 -0.079 0.000 0.763 159 G HN 0.404 nan 8.290 nan 0.000 0.554 160 R N -1.189 119.297 120.500 -0.023 0.000 2.093 160 R HA -0.031 4.349 4.340 0.067 0.000 0.224 160 R C 2.166 178.350 176.300 -0.194 0.000 1.101 160 R CA 1.020 57.087 56.100 -0.054 0.000 0.979 160 R CB -0.360 29.974 30.300 0.056 0.000 0.877 160 R HN 0.502 nan 8.270 nan 0.000 0.441 161 W N 1.042 122.128 121.300 -0.357 0.000 2.355 161 W HA -0.167 4.532 4.660 0.066 0.000 0.309 161 W C 1.212 177.460 176.519 -0.453 0.000 1.206 161 W CA 1.357 58.333 57.345 -0.615 0.000 1.284 161 W CB -0.512 28.780 29.460 -0.280 0.000 1.145 161 W HN 0.025 nan 8.180 nan 0.000 0.502 162 L N 0.655 121.491 121.223 -0.645 0.000 2.056 162 L HA -0.146 4.235 4.340 0.067 0.000 0.207 162 L C 2.738 179.184 176.870 -0.706 0.000 1.078 162 L CA 1.437 55.752 54.840 -0.876 0.000 0.749 162 L CB -1.429 40.223 42.059 -0.678 0.000 0.901 162 L HN 0.094 nan 8.230 nan 0.000 0.433 163 A N 0.145 122.659 122.820 -0.511 0.000 1.933 163 A HA -0.219 4.142 4.320 0.067 0.000 0.218 163 A C 2.524 179.870 177.584 -0.397 0.000 1.175 163 A CA 1.894 53.672 52.037 -0.431 0.000 0.628 163 A CB -0.677 18.150 19.000 -0.288 0.000 0.814 163 A HN 0.519 nan 8.150 nan 0.000 0.444 164 S N 0.494 115.958 115.700 -0.393 0.000 2.442 164 S HA -0.097 4.413 4.470 0.067 0.000 0.236 164 S C 1.456 175.880 174.600 -0.293 0.000 1.007 164 S CA 1.182 59.205 58.200 -0.295 0.000 0.965 164 S CB -0.766 62.254 63.200 -0.299 0.000 0.773 164 S HN 0.913 nan 8.310 nan 0.000 0.504 165 I N -1.741 118.567 120.570 -0.437 0.000 3.891 165 I HA 0.592 4.803 4.170 0.067 0.000 0.331 165 I C 0.929 176.785 176.117 -0.435 0.000 1.406 165 I CA -0.189 60.881 61.300 -0.384 0.000 1.139 165 I CB -0.618 37.131 38.000 -0.418 0.000 1.056 165 I HN 0.384 nan 8.210 nan 0.000 0.399 169 I N -0.303 119.843 120.570 -0.707 0.000 2.693 169 I HA 0.862 5.072 4.170 0.067 0.000 0.303 169 I C -0.964 174.719 176.117 -0.723 0.000 1.025 169 I CA -0.577 60.007 61.300 -1.194 0.000 1.086 169 I CB 2.586 39.532 38.000 -1.757 0.000 1.268 169 I HN 0.280 nan 8.210 nan 0.000 0.440 170 D N 2.719 122.798 120.400 -0.535 0.000 2.581 170 D HA 0.524 5.204 4.640 0.067 0.000 0.232 170 D C -1.746 174.409 176.300 -0.243 0.000 1.143 170 D CA -0.427 53.409 54.000 -0.273 0.000 0.881 170 D CB 1.374 42.123 40.800 -0.085 0.000 1.500 170 D HN 0.729 nan 8.370 nan 0.000 0.458 171 W N -0.281 121.128 121.300 0.182 0.000 2.902 171 W HA 0.407 5.106 4.660 0.064 0.000 0.346 171 W C 1.859 178.472 176.519 0.156 0.000 1.139 171 W CA -1.054 56.433 57.345 0.236 0.000 1.139 171 W CB 1.759 31.387 29.460 0.280 0.000 1.439 171 W HN 0.423 nan 8.180 nan 0.000 0.558 172 R N 1.329 122.115 120.500 0.477 0.000 2.115 172 R HA 0.360 4.740 4.340 0.067 0.000 0.226 172 R C 0.791 177.237 176.300 0.243 0.000 1.100 172 R CA 1.256 57.533 56.100 0.294 0.000 0.980 172 R CB -0.496 29.968 30.300 0.273 0.000 0.875 172 R HN 0.799 nan 8.270 nan 0.000 0.445 173 G N 0.000 108.976 108.800 0.293 0.000 5.446 173 G HA2 0.000 4.000 3.960 0.067 0.000 0.244 173 G HA3 0.000 4.000 3.960 0.067 0.000 0.244 173 G CA 0.000 45.216 45.100 0.194 0.000 0.502 173 G HN 0.000 nan 8.290 nan 0.000 0.925