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 1yij_1_W DATA FIRST_RESID 1 DATA SEQUENCE MHALVQLRGE VNMHTDIQDT LEMLNIHHVN HCTLVPETDA YRGMVAKVND DATA SEQUENCE FVAFGEPSQE TLETVLATRA EPLEGDADVD DEWVAEHTDY DDISGLAFAL DATA SEQUENCE LSEETTLREQ GLSPTLRLHP PRGGHDGVKH PVKEGGQLGK HDTEGIDDLL DATA SEQUENCE EAMR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.205 176.300 -0.158 0.000 1.140 1 M CA 0.000 55.166 55.300 -0.224 0.000 0.988 1 M CB 0.000 32.510 32.600 -0.151 0.000 1.302 2 H N 1.658 120.708 119.070 -0.034 0.000 2.573 2 H HA 0.843 5.399 4.556 -0.000 0.000 0.351 2 H C -0.116 175.211 175.328 -0.002 0.000 1.163 2 H CA -0.750 55.314 56.048 0.026 0.000 1.205 2 H CB 2.017 31.852 29.762 0.121 0.000 1.605 2 H HN 0.745 nan 8.280 nan 0.000 0.525 3 A N 3.362 126.284 122.820 0.169 0.000 2.249 3 A HA 0.370 4.690 4.320 -0.000 0.000 0.314 3 A C -0.699 176.934 177.584 0.083 0.000 1.290 3 A CA -0.530 51.549 52.037 0.071 0.000 0.893 3 A CB 0.091 19.109 19.000 0.030 0.000 1.165 3 A HN 0.554 nan 8.150 nan 0.000 0.530 4 L N 3.486 124.745 121.223 0.060 0.000 2.295 4 L HA 0.551 4.891 4.340 -0.000 0.000 0.285 4 L C -0.982 175.917 176.870 0.049 0.000 1.035 4 L CA -0.632 54.249 54.840 0.068 0.000 0.806 4 L CB 1.767 43.844 42.059 0.030 0.000 1.214 4 L HN 0.444 nan 8.230 nan 0.000 0.426 5 V N 3.821 123.766 119.914 0.053 0.000 2.482 5 V HA 0.200 4.320 4.120 -0.000 0.000 0.295 5 V C -0.141 175.995 176.094 0.070 0.000 1.026 5 V CA -0.674 61.658 62.300 0.054 0.000 0.856 5 V CB 1.734 33.573 31.823 0.026 0.000 1.001 5 V HN 0.763 nan 8.190 nan 0.000 0.424 6 Q N 4.047 123.898 119.800 0.085 0.000 2.286 6 Q HA 0.372 4.712 4.340 -0.000 0.000 0.267 6 Q C -0.140 175.917 176.000 0.094 0.000 1.028 6 Q CA 0.187 56.043 55.803 0.089 0.000 0.901 6 Q CB 0.870 29.648 28.738 0.067 0.000 1.183 6 Q HN 0.806 nan 8.270 nan 0.000 0.392 7 L N 3.153 124.433 121.223 0.096 0.000 2.781 7 L HA 0.355 4.695 4.340 -0.000 0.000 0.245 7 L C 0.257 177.188 176.870 0.101 0.000 1.118 7 L CA -0.048 54.844 54.840 0.086 0.000 0.918 7 L CB 0.441 42.502 42.059 0.003 0.000 1.246 7 L HN 0.558 nan 8.230 nan 0.000 0.526 8 R N -0.062 120.519 120.500 0.135 0.000 2.599 8 R HA 0.493 4.833 4.340 -0.000 0.000 0.295 8 R C 0.122 176.510 176.300 0.147 0.000 0.963 8 R CA -0.544 55.655 56.100 0.165 0.000 0.883 8 R CB 1.898 32.353 30.300 0.258 0.000 1.171 8 R HN -0.024 nan 8.270 nan 0.000 0.450 9 G N 0.723 109.582 108.800 0.099 0.000 2.712 9 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.258 9 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.258 9 G C 0.648 175.549 174.900 0.002 0.000 1.241 9 G CA -0.272 44.856 45.100 0.046 0.000 0.923 9 G HN 0.830 nan 8.290 nan 0.000 0.548 10 E N -1.451 118.729 120.200 -0.033 0.000 2.230 10 E HA -0.003 4.347 4.350 -0.000 0.000 0.192 10 E C 0.703 177.261 176.600 -0.070 0.000 0.987 10 E CA -0.095 56.255 56.400 -0.083 0.000 0.841 10 E CB -0.170 29.487 29.700 -0.072 0.000 0.783 10 E HN 0.132 nan 8.360 nan 0.000 0.481 11 V N 3.543 123.438 119.914 -0.031 0.000 2.539 11 V HA -0.127 3.993 4.120 -0.000 0.000 0.300 11 V C 0.216 176.292 176.094 -0.030 0.000 1.019 11 V CA 0.716 63.001 62.300 -0.025 0.000 1.160 11 V CB -0.500 31.319 31.823 -0.008 0.000 0.901 11 V HN 0.489 nan 8.190 nan 0.000 0.481 12 N N 1.218 119.890 118.700 -0.047 0.000 2.965 12 N HA -0.205 4.535 4.740 -0.000 0.000 0.232 12 N C 0.044 175.479 175.510 -0.125 0.000 0.913 12 N CA 1.336 54.349 53.050 -0.063 0.000 0.981 12 N CB -0.872 37.596 38.487 -0.033 0.000 1.077 12 N HN 0.781 nan 8.380 nan 0.000 0.589 13 M N 2.379 121.885 119.600 -0.156 0.000 2.200 13 M HA 0.069 4.549 4.480 -0.000 0.000 0.355 13 M C 0.278 176.431 176.300 -0.245 0.000 1.283 13 M CA -0.119 54.995 55.300 -0.310 0.000 1.124 13 M CB 0.454 32.787 32.600 -0.445 0.000 1.625 13 M HN 0.018 nan 8.290 nan 0.000 0.463 14 H N 3.806 122.784 119.070 -0.153 0.000 3.038 14 H HA -0.038 4.518 4.556 -0.000 0.000 0.338 14 H C 1.024 176.275 175.328 -0.129 0.000 1.041 14 H CA 0.661 56.652 56.048 -0.096 0.000 1.394 14 H CB 0.541 30.272 29.762 -0.052 0.000 1.357 14 H HN 0.785 nan 8.280 nan 0.000 0.600 15 T N 1.831 116.419 114.554 0.057 0.000 2.746 15 T HA -0.173 4.177 4.350 -0.000 0.000 0.267 15 T C 1.522 176.205 174.700 -0.029 0.000 1.039 15 T CA 1.501 63.593 62.100 -0.012 0.000 1.142 15 T CB -0.083 68.782 68.868 -0.005 0.000 0.866 15 T HN 0.713 nan 8.240 nan 0.000 0.444 16 D N 1.231 121.622 120.400 -0.015 0.000 2.263 16 D HA -0.078 4.561 4.640 -0.000 0.000 0.208 16 D C 1.878 178.152 176.300 -0.043 0.000 0.971 16 D CA 0.759 54.738 54.000 -0.034 0.000 0.867 16 D CB -0.575 40.198 40.800 -0.044 0.000 0.929 16 D HN 0.412 nan 8.370 nan 0.000 0.492 17 I N -0.159 120.385 120.570 -0.044 0.000 2.400 17 I HA -0.153 4.017 4.170 -0.000 0.000 0.248 17 I C 2.779 178.806 176.117 -0.150 0.000 1.109 17 I CA 0.512 61.757 61.300 -0.091 0.000 1.425 17 I CB -0.286 37.625 38.000 -0.148 0.000 1.094 17 I HN 0.008 nan 8.210 nan 0.000 0.425 18 Q N 0.893 120.592 119.800 -0.168 0.000 2.124 18 Q HA -0.235 4.105 4.340 -0.000 0.000 0.202 18 Q C 1.597 177.515 176.000 -0.137 0.000 0.977 18 Q CA 1.667 57.366 55.803 -0.173 0.000 0.850 18 Q CB 0.132 28.779 28.738 -0.151 0.000 0.901 18 Q HN 0.442 nan 8.270 nan 0.000 0.429 19 D N -0.669 119.671 120.400 -0.099 0.000 2.178 19 D HA -0.106 4.534 4.640 -0.000 0.000 0.202 19 D C 1.734 177.983 176.300 -0.086 0.000 0.974 19 D CA 1.435 55.386 54.000 -0.082 0.000 0.841 19 D CB -0.148 40.619 40.800 -0.055 0.000 0.953 19 D HN 0.270 nan 8.370 nan 0.000 0.478 20 T N 1.377 115.883 114.554 -0.080 0.000 2.737 20 T HA -0.048 4.302 4.350 -0.000 0.000 0.265 20 T C 2.258 176.910 174.700 -0.080 0.000 1.038 20 T CA 0.426 62.488 62.100 -0.063 0.000 1.144 20 T CB -0.277 68.563 68.868 -0.047 0.000 0.866 20 T HN 0.128 nan 8.240 nan 0.000 0.434 21 L N 0.610 121.766 121.223 -0.111 0.000 2.127 21 L HA -0.126 4.214 4.340 -0.000 0.000 0.211 21 L C 2.666 179.405 176.870 -0.219 0.000 1.089 21 L CA 1.402 56.162 54.840 -0.134 0.000 0.757 21 L CB -0.476 41.494 42.059 -0.149 0.000 0.899 21 L HN 0.359 nan 8.230 nan 0.000 0.434 22 E N -0.481 119.564 120.200 -0.258 0.000 2.158 22 E HA -0.133 4.217 4.350 -0.000 0.000 0.191 22 E C 2.280 178.769 176.600 -0.185 0.000 0.982 22 E CA 0.769 56.929 56.400 -0.400 0.000 0.823 22 E CB 0.052 29.587 29.700 -0.275 0.000 0.766 22 E HN 0.471 nan 8.360 nan 0.000 0.468 23 M N 0.147 119.694 119.600 -0.089 0.000 2.394 23 M HA -0.051 4.429 4.480 -0.000 0.000 0.264 23 M C 1.236 177.544 176.300 0.013 0.000 1.073 23 M CA 0.908 56.196 55.300 -0.021 0.000 1.111 23 M CB 0.236 32.825 32.600 -0.018 0.000 1.401 23 M HN 0.068 nan 8.290 nan 0.000 0.448 24 L N 0.633 121.849 121.223 -0.011 0.000 2.728 24 L HA 0.140 4.480 4.340 -0.000 0.000 0.235 24 L C 0.110 176.979 176.870 -0.001 0.000 1.197 24 L CA -0.258 54.598 54.840 0.026 0.000 0.992 24 L CB -0.496 41.575 42.059 0.019 0.000 1.263 24 L HN 0.401 nan 8.230 nan 0.000 0.484 25 N N 1.149 119.844 118.700 -0.009 0.000 2.708 25 N HA -0.213 4.527 4.740 -0.000 0.000 0.251 25 N C 0.015 175.552 175.510 0.045 0.000 1.123 25 N CA 1.216 54.302 53.050 0.060 0.000 0.739 25 N CB -1.254 37.290 38.487 0.095 0.000 1.113 25 N HN 0.568 nan 8.380 nan 0.000 0.561 26 I N -2.039 118.445 120.570 -0.144 0.000 2.378 26 I HA 0.405 4.575 4.170 -0.000 0.000 0.291 26 I C 0.371 176.281 176.117 -0.346 0.000 0.992 26 I CA -0.547 60.717 61.300 -0.059 0.000 1.154 26 I CB 1.187 39.181 38.000 -0.010 0.000 1.315 26 I HN -0.083 nan 8.210 nan 0.000 0.448 27 H N 4.433 123.419 119.070 -0.139 0.000 3.058 27 H HA 0.450 5.006 4.556 -0.000 0.000 0.266 27 H C -0.745 174.153 175.328 -0.717 0.000 1.135 27 H CA -0.226 55.583 56.048 -0.399 0.000 1.174 27 H CB 0.261 29.737 29.762 -0.476 0.000 1.581 27 H HN 0.570 nan 8.280 nan 0.000 0.553 28 H N -0.865 118.060 119.070 -0.241 0.000 3.016 28 H HA 0.262 4.818 4.556 -0.000 0.000 0.362 28 H C -0.418 174.750 175.328 -0.267 0.000 1.233 28 H CA -0.914 54.900 56.048 -0.390 0.000 1.124 28 H CB 1.474 30.744 29.762 -0.820 0.000 1.850 28 H HN -0.126 nan 8.280 nan 0.000 0.549 29 V N 2.364 122.276 119.914 -0.003 0.000 2.843 29 V HA -0.071 4.049 4.120 -0.000 0.000 0.305 29 V C 0.767 176.906 176.094 0.074 0.000 1.065 29 V CA 0.274 62.596 62.300 0.038 0.000 1.116 29 V CB 0.218 32.068 31.823 0.044 0.000 0.968 29 V HN 0.893 nan 8.190 nan 0.000 0.487 30 N N 0.547 119.320 118.700 0.120 0.000 2.936 30 N HA -0.187 4.553 4.740 -0.000 0.000 0.236 30 N C 0.182 175.843 175.510 0.252 0.000 0.930 30 N CA 1.161 54.306 53.050 0.159 0.000 0.966 30 N CB -1.400 37.163 38.487 0.128 0.000 1.090 30 N HN 0.901 nan 8.380 nan 0.000 0.592 31 H N -0.367 118.749 119.070 0.077 0.000 2.610 31 H HA 0.400 4.956 4.556 -0.000 0.000 0.336 31 H C 0.161 175.516 175.328 0.046 0.000 1.087 31 H CA -0.099 55.992 56.048 0.072 0.000 1.405 31 H CB 1.447 31.272 29.762 0.106 0.000 1.460 31 H HN 0.277 nan 8.280 nan 0.000 0.538 32 C N 3.406 122.761 119.300 0.092 0.000 2.493 32 C HA 0.592 5.051 4.460 -0.000 0.000 0.326 32 C C 0.132 175.133 174.990 0.017 0.000 1.200 32 C CA -0.108 58.938 59.018 0.046 0.000 1.739 32 C CB 1.490 29.243 27.740 0.021 0.000 2.300 32 C HN 0.851 nan 8.230 nan 0.000 0.500 33 T N 3.889 118.449 114.554 0.011 0.000 2.896 33 T HA 0.601 4.951 4.350 -0.000 0.000 0.297 33 T C -1.548 173.135 174.700 -0.029 0.000 1.108 33 T CA -0.481 61.613 62.100 -0.011 0.000 1.004 33 T CB 1.032 69.896 68.868 -0.006 0.000 1.159 33 T HN 0.684 nan 8.240 nan 0.000 0.499 34 L N 3.580 124.770 121.223 -0.054 0.000 2.277 34 L HA 0.685 5.025 4.340 -0.000 0.000 0.284 34 L C -0.228 176.554 176.870 -0.148 0.000 1.028 34 L CA -1.065 53.730 54.840 -0.074 0.000 0.835 34 L CB 1.406 43.423 42.059 -0.070 0.000 1.215 34 L HN 0.340 nan 8.230 nan 0.000 0.425 35 V N 5.913 125.714 119.914 -0.188 0.000 2.459 35 V HA 0.585 4.705 4.120 -0.000 0.000 0.295 35 V C -2.242 173.604 176.094 -0.414 0.000 1.029 35 V CA -2.108 59.942 62.300 -0.417 0.000 0.874 35 V CB 2.382 33.942 31.823 -0.438 0.000 0.985 35 V HN 0.452 nan 8.190 nan 0.000 0.438 36 P HA 0.212 nan 4.420 nan 0.000 0.272 36 P C -1.001 176.175 177.300 -0.207 0.000 1.230 36 P CA -0.053 62.874 63.100 -0.289 0.000 0.788 36 P CB 0.378 31.983 31.700 -0.158 0.000 0.949 37 E N 0.984 121.104 120.200 -0.133 0.000 1.993 37 E HA 0.260 4.610 4.350 -0.000 0.000 0.271 37 E C -0.407 176.206 176.600 0.022 0.000 1.008 37 E CA -0.109 56.241 56.400 -0.083 0.000 0.814 37 E CB 0.276 29.861 29.700 -0.192 0.000 1.098 37 E HN 0.398 nan 8.360 nan 0.000 0.407 38 T N 0.830 115.455 114.554 0.118 0.000 2.831 38 T HA 0.124 4.474 4.350 -0.000 0.000 0.287 38 T C 0.513 175.258 174.700 0.074 0.000 1.070 38 T CA -0.805 61.356 62.100 0.102 0.000 1.010 38 T CB 1.426 70.379 68.868 0.142 0.000 1.264 38 T HN 0.188 nan 8.240 nan 0.000 0.532 39 D N 0.873 121.291 120.400 0.030 0.000 2.097 39 D HA -0.045 4.595 4.640 -0.000 0.000 0.197 39 D C 2.245 178.540 176.300 -0.008 0.000 0.984 39 D CA 1.451 55.458 54.000 0.012 0.000 0.826 39 D CB -0.520 40.278 40.800 -0.004 0.000 0.973 39 D HN 0.556 nan 8.370 nan 0.000 0.460 40 A N 0.195 122.980 122.820 -0.057 0.000 1.883 40 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 40 A C 2.170 179.671 177.584 -0.138 0.000 1.186 40 A CA 1.335 53.287 52.037 -0.143 0.000 0.624 40 A CB -1.208 17.634 19.000 -0.264 0.000 0.822 40 A HN 0.320 nan 8.150 nan 0.000 0.444 41 Y N -1.154 119.128 120.300 -0.030 0.000 2.314 41 Y HA -0.100 4.450 4.550 -0.000 0.000 0.293 41 Y C 2.748 178.618 175.900 -0.051 0.000 1.129 41 Y CA 1.303 59.379 58.100 -0.040 0.000 1.201 41 Y CB -0.100 38.338 38.460 -0.037 0.000 0.999 41 Y HN 0.208 nan 8.280 nan 0.000 0.541 42 R N -0.107 120.464 120.500 0.119 0.000 2.083 42 R HA -0.155 4.185 4.340 -0.000 0.000 0.237 42 R C 2.556 178.862 176.300 0.009 0.000 1.137 42 R CA 1.343 57.474 56.100 0.052 0.000 0.951 42 R CB -0.801 29.532 30.300 0.055 0.000 0.851 42 R HN 0.436 nan 8.270 nan 0.000 0.434 43 G N 0.383 109.187 108.800 0.007 0.000 2.442 43 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.219 43 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.219 43 G C 1.386 176.277 174.900 -0.017 0.000 1.141 43 G CA 0.865 45.960 45.100 -0.009 0.000 0.763 43 G HN 0.218 nan 8.290 nan 0.000 0.554 44 M N 0.423 120.018 119.600 -0.010 0.000 2.132 44 M HA -0.034 4.446 4.480 -0.000 0.000 0.263 44 M C 2.810 179.087 176.300 -0.039 0.000 1.065 44 M CA 1.496 56.791 55.300 -0.009 0.000 1.122 44 M CB -0.328 32.289 32.600 0.028 0.000 1.365 44 M HN 0.231 nan 8.290 nan 0.000 0.411 45 V N -1.648 118.212 119.914 -0.091 0.000 2.667 45 V HA 0.013 4.133 4.120 -0.000 0.000 0.252 45 V C 2.253 178.218 176.094 -0.215 0.000 1.065 45 V CA 1.478 63.636 62.300 -0.237 0.000 1.083 45 V CB -1.273 30.236 31.823 -0.524 0.000 0.692 45 V HN 0.331 nan 8.190 nan 0.000 0.468 46 A N 0.527 123.275 122.820 -0.120 0.000 1.933 46 A HA -0.181 4.139 4.320 -0.000 0.000 0.218 46 A C 2.387 179.976 177.584 0.008 0.000 1.175 46 A CA 2.096 54.109 52.037 -0.040 0.000 0.628 46 A CB -0.600 18.397 19.000 -0.006 0.000 0.814 46 A HN 0.621 nan 8.150 nan 0.000 0.444 47 K N -0.608 119.796 120.400 0.007 0.000 2.288 47 K HA 0.046 4.366 4.320 -0.000 0.000 0.201 47 K C 1.098 177.753 176.600 0.093 0.000 1.048 47 K CA 1.038 57.351 56.287 0.043 0.000 0.956 47 K CB 0.015 32.525 32.500 0.017 0.000 0.746 47 K HN 0.256 nan 8.250 nan 0.000 0.461 48 V N 1.531 121.486 119.914 0.068 0.000 3.650 48 V HA -0.093 4.027 4.120 -0.000 0.000 0.271 48 V C 1.746 177.962 176.094 0.203 0.000 1.281 48 V CA 0.339 62.723 62.300 0.139 0.000 1.120 48 V CB -0.158 31.692 31.823 0.044 0.000 0.856 48 V HN 0.449 nan 8.190 nan 0.000 0.443 49 N N 1.598 120.368 118.700 0.117 0.000 2.187 49 N HA -0.264 4.476 4.740 -0.000 0.000 0.194 49 N C 1.053 176.631 175.510 0.114 0.000 1.002 49 N CA 2.095 55.235 53.050 0.149 0.000 0.882 49 N CB 0.039 38.604 38.487 0.130 0.000 1.003 49 N HN 0.540 nan 8.380 nan 0.000 0.443 50 D N -1.444 118.965 120.400 0.016 0.000 2.339 50 D HA 0.009 4.649 4.640 -0.000 0.000 0.217 50 D C 0.247 176.193 176.300 -0.590 0.000 1.050 50 D CA 0.249 54.062 54.000 -0.312 0.000 0.856 50 D CB -0.041 40.464 40.800 -0.492 0.000 0.922 50 D HN 0.362 nan 8.370 nan 0.000 0.518 51 F N 0.221 120.186 119.950 0.025 0.000 2.724 51 F HA 0.250 4.777 4.527 -0.000 0.000 0.310 51 F C 0.357 176.169 175.800 0.020 0.000 1.107 51 F CA -0.380 57.625 58.000 0.008 0.000 1.218 51 F CB 0.929 39.926 39.000 -0.004 0.000 1.042 51 F HN -0.296 nan 8.300 nan 0.000 0.540 52 V N -0.072 119.948 119.914 0.177 0.000 3.167 52 V HA 0.895 5.015 4.120 -0.000 0.000 0.310 52 V C -1.335 174.848 176.094 0.149 0.000 1.207 52 V CA -1.019 61.375 62.300 0.156 0.000 1.059 52 V CB 2.256 34.180 31.823 0.168 0.000 1.079 52 V HN -0.035 nan 8.190 nan 0.000 0.446 53 A N 2.890 125.767 122.820 0.095 0.000 2.353 53 A HA 0.905 5.225 4.320 -0.000 0.000 0.299 53 A C -1.149 176.383 177.584 -0.087 0.000 1.089 53 A CA -0.374 51.611 52.037 -0.087 0.000 0.736 53 A CB 0.907 19.760 19.000 -0.245 0.000 1.195 53 A HN 1.358 nan 8.150 nan 0.000 0.447 54 F N 0.663 120.449 119.950 -0.273 0.000 2.629 54 F HA 0.982 5.509 4.527 -0.000 0.000 0.316 54 F C 0.149 175.782 175.800 -0.279 0.000 1.081 54 F CA -0.426 57.432 58.000 -0.237 0.000 0.954 54 F CB 1.480 40.384 39.000 -0.159 0.000 1.337 54 F HN 1.256 nan 8.300 nan 0.000 0.474 55 G N 0.460 109.140 108.800 -0.201 0.000 2.328 55 G HA2 0.306 4.266 3.960 -0.000 0.000 0.299 55 G HA3 0.306 4.266 3.960 -0.000 0.000 0.299 55 G C -2.366 172.585 174.900 0.085 0.000 1.435 55 G CA -1.022 43.913 45.100 -0.276 0.000 0.865 55 G HN 1.056 nan 8.290 nan 0.000 0.601 56 E N 1.387 121.739 120.200 0.255 0.000 2.180 56 E HA 0.473 4.823 4.350 -0.000 0.000 0.283 56 E C -1.983 174.673 176.600 0.093 0.000 1.061 56 E CA -1.705 54.840 56.400 0.242 0.000 0.861 56 E CB 1.303 31.132 29.700 0.214 0.000 1.056 56 E HN 0.257 nan 8.360 nan 0.000 0.407 57 P HA 0.049 nan 4.420 nan 0.000 0.278 57 P C -0.759 176.557 177.300 0.027 0.000 1.258 57 P CA -0.561 62.558 63.100 0.030 0.000 0.811 57 P CB 1.300 33.011 31.700 0.017 0.000 1.063 58 S N 0.118 115.832 115.700 0.024 0.000 2.584 58 S HA 0.074 4.544 4.470 -0.000 0.000 0.273 58 S C 1.445 176.061 174.600 0.027 0.000 1.311 58 S CA -0.204 58.012 58.200 0.027 0.000 1.034 58 S CB 1.082 64.298 63.200 0.026 0.000 0.939 58 S HN 0.473 nan 8.310 nan 0.000 0.513 59 Q N 1.578 121.402 119.800 0.039 0.000 2.082 59 Q HA -0.265 4.075 4.340 -0.000 0.000 0.211 59 Q C 1.734 177.757 176.000 0.038 0.000 1.002 59 Q CA 2.709 58.542 55.803 0.050 0.000 0.868 59 Q CB -0.503 28.285 28.738 0.084 0.000 0.931 59 Q HN 0.910 nan 8.270 nan 0.000 0.414 60 E N -0.820 119.400 120.200 0.033 0.000 2.033 60 E HA -0.207 4.143 4.350 -0.000 0.000 0.199 60 E C 2.124 178.734 176.600 0.017 0.000 1.011 60 E CA 1.814 58.229 56.400 0.025 0.000 0.815 60 E CB -0.420 29.293 29.700 0.021 0.000 0.755 60 E HN 0.455 nan 8.360 nan 0.000 0.451 61 T N 2.212 116.776 114.554 0.015 0.000 2.665 61 T HA -0.192 4.158 4.350 -0.000 0.000 0.268 61 T C 1.902 176.605 174.700 0.005 0.000 1.035 61 T CA 1.281 63.387 62.100 0.010 0.000 1.151 61 T CB -0.403 68.472 68.868 0.011 0.000 0.862 61 T HN 0.028 nan 8.240 nan 0.000 0.438 62 L N 1.347 122.573 121.223 0.006 0.000 2.079 62 L HA -0.092 4.248 4.340 -0.000 0.000 0.210 62 L C 2.252 179.119 176.870 -0.005 0.000 1.081 62 L CA 1.778 56.617 54.840 -0.003 0.000 0.752 62 L CB -0.757 41.298 42.059 -0.006 0.000 0.896 62 L HN 0.296 nan 8.230 nan 0.000 0.433 63 E N -1.323 118.880 120.200 0.006 0.000 2.047 63 E HA -0.188 4.162 4.350 -0.000 0.000 0.191 63 E C 1.952 178.553 176.600 0.001 0.000 0.987 63 E CA 1.743 58.148 56.400 0.008 0.000 0.799 63 E CB -0.192 29.520 29.700 0.020 0.000 0.752 63 E HN 0.530 nan 8.360 nan 0.000 0.449 64 T N 0.689 115.243 114.554 0.001 0.000 2.720 64 T HA -0.151 4.199 4.350 -0.000 0.000 0.268 64 T C 2.037 176.730 174.700 -0.012 0.000 1.037 64 T CA 1.181 63.279 62.100 -0.004 0.000 1.144 64 T CB -0.209 68.657 68.868 -0.003 0.000 0.864 64 T HN -0.020 nan 8.240 nan 0.000 0.444 65 V N 1.193 121.099 119.914 -0.013 0.000 2.358 65 V HA -0.056 4.064 4.120 -0.000 0.000 0.246 65 V C 2.474 178.548 176.094 -0.032 0.000 1.047 65 V CA 1.261 63.549 62.300 -0.020 0.000 1.035 65 V CB -0.603 31.210 31.823 -0.016 0.000 0.658 65 V HN 0.429 nan 8.190 nan 0.000 0.452 66 L N -0.012 121.192 121.223 -0.032 0.000 2.046 66 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 66 L C 2.733 179.573 176.870 -0.050 0.000 1.077 66 L CA 1.659 56.472 54.840 -0.045 0.000 0.747 66 L CB -0.761 41.278 42.059 -0.033 0.000 0.896 66 L HN 0.376 nan 8.230 nan 0.000 0.432 67 A N -1.035 121.767 122.820 -0.030 0.000 1.877 67 A HA -0.237 4.083 4.320 -0.000 0.000 0.216 67 A C 2.422 179.981 177.584 -0.041 0.000 1.186 67 A CA 2.440 54.462 52.037 -0.027 0.000 0.620 67 A CB -0.897 18.099 19.000 -0.007 0.000 0.822 67 A HN 0.364 nan 8.150 nan 0.000 0.443 68 T N -1.911 112.621 114.554 -0.037 0.000 2.896 68 T HA -0.026 4.324 4.350 -0.000 0.000 0.263 68 T C 1.564 176.234 174.700 -0.049 0.000 1.050 68 T CA 1.199 63.275 62.100 -0.039 0.000 1.140 68 T CB -0.120 68.730 68.868 -0.031 0.000 0.877 68 T HN 0.346 nan 8.240 nan 0.000 0.457 69 R N 0.221 120.687 120.500 -0.058 0.000 2.549 69 R HA 0.496 4.836 4.340 -0.000 0.000 0.344 69 R C 0.340 176.578 176.300 -0.104 0.000 0.979 69 R CA -0.094 55.964 56.100 -0.070 0.000 1.140 69 R CB 0.064 30.333 30.300 -0.051 0.000 1.377 69 R HN 0.332 nan 8.270 nan 0.000 0.541 70 A N 1.425 124.172 122.820 -0.122 0.000 2.351 70 A HA 0.463 4.783 4.320 -0.000 0.000 0.257 70 A C -0.194 177.253 177.584 -0.229 0.000 1.087 70 A CA 0.034 51.974 52.037 -0.161 0.000 0.798 70 A CB 0.680 19.584 19.000 -0.160 0.000 1.033 70 A HN 0.159 nan 8.150 nan 0.000 0.488 71 E N 0.855 120.903 120.200 -0.252 0.000 2.408 71 E HA 0.419 4.769 4.350 -0.000 0.000 0.275 71 E C -2.822 173.574 176.600 -0.340 0.000 0.935 71 E CA -1.927 54.295 56.400 -0.297 0.000 0.775 71 E CB 1.900 31.487 29.700 -0.188 0.000 1.277 71 E HN 0.399 nan 8.360 nan 0.000 0.455 72 P HA 0.016 nan 4.420 nan 0.000 0.274 72 P C 0.470 177.713 177.300 -0.096 0.000 1.260 72 P CA -0.472 62.475 63.100 -0.256 0.000 0.793 72 P CB 0.552 32.166 31.700 -0.143 0.000 1.048 73 L N -0.452 120.767 121.223 -0.008 0.000 2.353 73 L HA -0.019 4.321 4.340 -0.000 0.000 0.220 73 L C 0.461 177.329 176.870 -0.003 0.000 1.133 73 L CA 1.834 56.676 54.840 0.004 0.000 0.798 73 L CB -1.014 41.068 42.059 0.037 0.000 0.922 73 L HN 0.417 nan 8.230 nan 0.000 0.445 74 E N -2.237 117.960 120.200 -0.003 0.000 2.352 74 E HA 0.520 4.870 4.350 -0.000 0.000 0.280 74 E C -0.293 176.303 176.600 -0.007 0.000 0.930 74 E CA -0.150 56.248 56.400 -0.002 0.000 0.765 74 E CB 1.685 31.394 29.700 0.015 0.000 1.219 74 E HN 0.029 nan 8.360 nan 0.000 0.434 75 G N 2.072 110.864 108.800 -0.013 0.000 2.712 75 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.683 75 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.683 75 G C -0.170 174.705 174.900 -0.042 0.000 1.320 75 G CA -0.325 44.768 45.100 -0.013 0.000 0.847 75 G HN 0.631 nan 8.290 nan 0.000 0.553 76 D N 0.484 120.865 120.400 -0.031 0.000 2.249 76 D HA 0.235 4.875 4.640 -0.000 0.000 0.205 76 D C 1.965 178.220 176.300 -0.076 0.000 0.962 76 D CA 1.114 55.084 54.000 -0.049 0.000 0.860 76 D CB -0.166 40.620 40.800 -0.023 0.000 0.955 76 D HN 1.264 nan 8.370 nan 0.000 0.505 77 A N 2.079 124.869 122.820 -0.051 0.000 2.570 77 A HA -0.162 4.158 4.320 -0.000 0.000 0.274 77 A C -0.247 177.212 177.584 -0.210 0.000 0.943 77 A CA 0.434 52.438 52.037 -0.055 0.000 0.983 77 A CB -0.167 18.859 19.000 0.043 0.000 0.802 77 A HN -0.018 nan 8.150 nan 0.000 0.456 78 D N 1.474 121.805 120.400 -0.114 0.000 2.424 78 D HA 0.331 4.971 4.640 -0.000 0.000 0.244 78 D C 0.056 176.208 176.300 -0.246 0.000 1.134 78 D CA 0.111 54.025 54.000 -0.143 0.000 0.881 78 D CB 0.916 41.694 40.800 -0.037 0.000 1.191 78 D HN 0.222 nan 8.370 nan 0.000 0.445 79 V N 3.783 123.506 119.914 -0.318 0.000 2.322 79 V HA 0.176 4.296 4.120 -0.000 0.000 0.258 79 V C -0.038 176.042 176.094 -0.024 0.000 1.074 79 V CA -0.405 61.702 62.300 -0.323 0.000 0.909 79 V CB 0.154 31.717 31.823 -0.433 0.000 1.090 79 V HN 0.529 nan 8.190 nan 0.000 0.486 80 D N 1.786 122.269 120.400 0.140 0.000 2.525 80 D HA 0.318 4.958 4.640 -0.000 0.000 0.249 80 D C 0.708 177.128 176.300 0.199 0.000 1.072 80 D CA -0.833 53.247 54.000 0.134 0.000 1.067 80 D CB 0.773 41.641 40.800 0.114 0.000 1.282 80 D HN 0.102 nan 8.370 nan 0.000 0.587 81 D N -0.264 120.220 120.400 0.140 0.000 2.116 81 D HA -0.238 4.402 4.640 -0.000 0.000 0.193 81 D C 1.494 177.883 176.300 0.150 0.000 0.998 81 D CA 1.579 55.660 54.000 0.134 0.000 0.836 81 D CB -0.013 40.840 40.800 0.089 0.000 0.951 81 D HN 0.750 nan 8.370 nan 0.000 0.449 82 E N -0.320 119.962 120.200 0.136 0.000 2.085 82 E HA -0.203 4.147 4.350 -0.000 0.000 0.194 82 E C 2.134 178.815 176.600 0.135 0.000 0.994 82 E CA 1.064 57.527 56.400 0.106 0.000 0.801 82 E CB -0.255 29.499 29.700 0.090 0.000 0.743 82 E HN 0.363 nan 8.360 nan 0.000 0.453 83 W N 0.556 121.911 121.300 0.093 0.000 2.354 83 W HA -0.229 4.431 4.660 -0.000 0.000 0.315 83 W C 2.140 178.775 176.519 0.195 0.000 1.206 83 W CA 1.914 59.369 57.345 0.184 0.000 1.290 83 W CB -0.479 29.069 29.460 0.147 0.000 1.152 83 W HN -0.070 nan 8.180 nan 0.000 0.489 84 V N 1.457 121.689 119.914 0.529 0.000 2.278 84 V HA -0.391 3.729 4.120 -0.000 0.000 0.251 84 V C 2.442 178.633 176.094 0.162 0.000 1.062 84 V CA 2.372 64.916 62.300 0.407 0.000 1.038 84 V CB -1.961 30.049 31.823 0.312 0.000 0.646 84 V HN 0.385 nan 8.190 nan 0.000 0.447 85 A N -0.124 122.753 122.820 0.094 0.000 1.851 85 A HA -0.253 4.067 4.320 -0.000 0.000 0.216 85 A C 2.095 179.616 177.584 -0.105 0.000 1.195 85 A CA 1.934 53.978 52.037 0.012 0.000 0.622 85 A CB -0.575 18.431 19.000 0.009 0.000 0.831 85 A HN 0.644 nan 8.150 nan 0.000 0.444 86 E N -1.416 118.650 120.200 -0.223 0.000 2.516 86 E HA -0.085 4.264 4.350 -0.000 0.000 0.199 86 E C 0.865 177.051 176.600 -0.690 0.000 1.069 86 E CA 0.588 56.734 56.400 -0.423 0.000 0.876 86 E CB -0.040 29.361 29.700 -0.497 0.000 0.843 86 E HN 0.729 nan 8.360 nan 0.000 0.530 87 H N -1.350 117.457 119.070 -0.439 0.000 3.400 87 H HA 0.191 4.747 4.556 -0.000 0.000 0.251 87 H C 0.562 175.747 175.328 -0.238 0.000 1.040 87 H CA 0.428 56.155 56.048 -0.535 0.000 1.175 87 H CB 1.099 30.035 29.762 -1.376 0.000 1.487 87 H HN -0.032 nan 8.280 nan 0.000 0.505 88 T N 0.549 115.117 114.554 0.023 0.000 2.870 88 T HA 0.150 4.500 4.350 -0.000 0.000 0.277 88 T C 0.548 175.311 174.700 0.104 0.000 1.000 88 T CA -0.628 61.571 62.100 0.166 0.000 0.982 88 T CB 1.492 70.567 68.868 0.346 0.000 1.249 88 T HN -0.001 nan 8.240 nan 0.000 0.589 89 D N -0.032 120.438 120.400 0.118 0.000 2.319 89 D HA 0.166 4.806 4.640 -0.000 0.000 0.230 89 D C -0.432 175.505 176.300 -0.605 0.000 1.094 89 D CA 0.551 54.410 54.000 -0.235 0.000 0.856 89 D CB -0.010 40.584 40.800 -0.344 0.000 0.915 89 D HN 0.376 nan 8.370 nan 0.000 0.517 90 Y N -0.211 120.119 120.300 0.049 0.000 2.686 90 Y HA 0.265 4.815 4.550 -0.000 0.000 0.330 90 Y C 1.270 177.194 175.900 0.039 0.000 1.082 90 Y CA -1.145 56.988 58.100 0.054 0.000 1.158 90 Y CB 1.014 39.523 38.460 0.082 0.000 1.333 90 Y HN -0.326 nan 8.280 nan 0.000 0.519 91 D N -0.395 120.114 120.400 0.181 0.000 2.388 91 D HA 0.067 4.707 4.640 -0.000 0.000 0.208 91 D C -0.503 175.867 176.300 0.116 0.000 1.035 91 D CA 0.925 54.987 54.000 0.102 0.000 0.875 91 D CB 0.499 41.336 40.800 0.061 0.000 0.984 91 D HN 0.669 nan 8.370 nan 0.000 0.508 92 D N -1.073 119.421 120.400 0.157 0.000 2.725 92 D HA 0.054 4.694 4.640 -0.000 0.000 0.292 92 D C 1.023 177.401 176.300 0.130 0.000 1.288 92 D CA -0.656 53.422 54.000 0.131 0.000 0.784 92 D CB 0.622 41.477 40.800 0.091 0.000 1.308 92 D HN -0.199 nan 8.370 nan 0.000 0.429 93 I N 0.392 121.025 120.570 0.105 0.000 2.113 93 I HA -0.344 3.825 4.170 -0.000 0.000 0.242 93 I C 2.309 178.459 176.117 0.054 0.000 1.064 93 I CA 1.979 63.322 61.300 0.073 0.000 1.320 93 I CB -0.469 37.564 38.000 0.055 0.000 1.028 93 I HN 0.347 nan 8.210 nan 0.000 0.406 94 S N 0.618 116.356 115.700 0.064 0.000 2.387 94 S HA -0.181 4.289 4.470 -0.000 0.000 0.230 94 S C 2.070 176.731 174.600 0.103 0.000 1.035 94 S CA 1.488 59.731 58.200 0.071 0.000 1.014 94 S CB -0.787 62.449 63.200 0.059 0.000 0.836 94 S HN 0.700 nan 8.310 nan 0.000 0.466 95 G N 1.270 110.144 108.800 0.124 0.000 2.422 95 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.218 95 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.218 95 G C 1.368 176.291 174.900 0.038 0.000 1.146 95 G CA 0.838 46.066 45.100 0.214 0.000 0.769 95 G HN 0.414 nan 8.290 nan 0.000 0.547 96 L N 1.427 122.560 121.223 -0.151 0.000 1.988 96 L HA 0.205 4.545 4.340 -0.000 0.000 0.207 96 L C 3.121 179.828 176.870 -0.272 0.000 1.071 96 L CA 2.226 56.776 54.840 -0.484 0.000 0.744 96 L CB -0.996 40.936 42.059 -0.211 0.000 0.893 96 L HN 0.231 nan 8.230 nan 0.000 0.433 97 A N -0.733 122.033 122.820 -0.090 0.000 1.903 97 A HA -0.343 3.977 4.320 -0.000 0.000 0.219 97 A C 2.338 179.907 177.584 -0.025 0.000 1.191 97 A CA 2.327 54.338 52.037 -0.043 0.000 0.638 97 A CB -1.441 17.567 19.000 0.013 0.000 0.823 97 A HN 0.590 nan 8.150 nan 0.000 0.451 98 F N 0.844 120.749 119.950 -0.074 0.000 2.126 98 F HA -0.081 4.446 4.527 -0.000 0.000 0.299 98 F C 2.491 178.266 175.800 -0.042 0.000 1.096 98 F CA 1.252 59.232 58.000 -0.033 0.000 1.255 98 F CB -0.411 38.596 39.000 0.012 0.000 0.997 98 F HN 0.249 nan 8.300 nan 0.000 0.479 99 A N 0.424 123.183 122.820 -0.100 0.000 1.930 99 A HA -0.090 4.230 4.320 -0.000 0.000 0.217 99 A C 2.287 179.748 177.584 -0.204 0.000 1.175 99 A CA 1.610 53.561 52.037 -0.143 0.000 0.627 99 A CB -1.031 17.850 19.000 -0.197 0.000 0.815 99 A HN 0.493 nan 8.150 nan 0.000 0.443 100 L N -0.770 120.328 121.223 -0.208 0.000 1.988 100 L HA -0.168 4.172 4.340 -0.000 0.000 0.207 100 L C 2.577 179.340 176.870 -0.178 0.000 1.071 100 L CA 1.252 55.995 54.840 -0.162 0.000 0.744 100 L CB -0.643 41.337 42.059 -0.133 0.000 0.893 100 L HN 0.352 nan 8.230 nan 0.000 0.433 101 L N -0.223 120.877 121.223 -0.206 0.000 2.079 101 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 101 L C 2.639 179.349 176.870 -0.265 0.000 1.081 101 L CA 1.569 56.285 54.840 -0.207 0.000 0.752 101 L CB -0.581 41.365 42.059 -0.188 0.000 0.896 101 L HN 0.395 nan 8.230 nan 0.000 0.433 102 S N -1.337 114.118 115.700 -0.408 0.000 2.607 102 S HA -0.053 4.417 4.470 -0.000 0.000 0.224 102 S C 0.607 175.086 174.600 -0.200 0.000 0.969 102 S CA -0.033 57.942 58.200 -0.376 0.000 0.927 102 S CB -0.263 62.566 63.200 -0.619 0.000 0.772 102 S HN 0.471 nan 8.310 nan 0.000 0.533 103 E N 0.014 120.113 120.200 -0.169 0.000 2.320 103 E HA -0.219 4.131 4.350 -0.000 0.000 0.234 103 E C 0.333 176.901 176.600 -0.053 0.000 1.183 103 E CA 0.649 56.988 56.400 -0.101 0.000 0.713 103 E CB -1.229 28.418 29.700 -0.088 0.000 1.226 103 E HN 0.577 nan 8.360 nan 0.000 0.382 104 E N -0.307 119.869 120.200 -0.040 0.000 2.431 104 E HA 0.129 4.478 4.350 -0.000 0.000 0.200 104 E C 0.337 176.973 176.600 0.060 0.000 0.995 104 E CA 1.025 57.441 56.400 0.027 0.000 0.915 104 E CB 0.900 30.643 29.700 0.071 0.000 0.930 104 E HN 0.224 nan 8.360 nan 0.000 0.496 105 T N -1.800 112.775 114.554 0.034 0.000 2.711 105 T HA 0.507 4.857 4.350 -0.000 0.000 0.302 105 T C -1.463 173.241 174.700 0.006 0.000 1.373 105 T CA -0.144 61.988 62.100 0.053 0.000 1.000 105 T CB 0.940 69.883 68.868 0.125 0.000 1.483 105 T HN 0.071 nan 8.240 nan 0.000 0.499 106 T N 0.121 114.688 114.554 0.022 0.000 2.901 106 T HA 0.566 4.916 4.350 -0.000 0.000 0.293 106 T C 1.427 176.136 174.700 0.014 0.000 1.084 106 T CA -0.897 61.204 62.100 0.001 0.000 1.008 106 T CB 1.059 69.934 68.868 0.012 0.000 1.170 106 T HN 0.460 nan 8.240 nan 0.000 0.509 107 L N 0.152 121.373 121.223 -0.003 0.000 2.127 107 L HA -0.080 4.260 4.340 -0.000 0.000 0.211 107 L C 3.070 179.962 176.870 0.037 0.000 1.089 107 L CA 1.534 56.378 54.840 0.007 0.000 0.757 107 L CB -0.460 41.588 42.059 -0.018 0.000 0.899 107 L HN 0.759 nan 8.230 nan 0.000 0.434 108 R N 0.455 120.977 120.500 0.036 0.000 2.066 108 R HA -0.158 4.182 4.340 -0.000 0.000 0.232 108 R C 2.097 178.438 176.300 0.068 0.000 1.131 108 R CA 1.390 57.519 56.100 0.049 0.000 0.955 108 R CB -0.116 30.210 30.300 0.044 0.000 0.851 108 R HN 0.346 nan 8.270 nan 0.000 0.432 109 E N -0.035 120.207 120.200 0.069 0.000 2.219 109 E HA -0.193 4.157 4.350 -0.000 0.000 0.198 109 E C 1.194 177.860 176.600 0.110 0.000 0.998 109 E CA 0.809 57.258 56.400 0.083 0.000 0.818 109 E CB 0.139 29.890 29.700 0.084 0.000 0.741 109 E HN 0.414 nan 8.360 nan 0.000 0.477 110 Q N -0.772 119.106 119.800 0.130 0.000 2.220 110 Q HA 0.132 4.472 4.340 -0.000 0.000 0.205 110 Q C 0.830 176.960 176.000 0.215 0.000 0.865 110 Q CA 0.451 56.364 55.803 0.183 0.000 0.960 110 Q CB 1.123 29.990 28.738 0.215 0.000 1.097 110 Q HN 0.360 nan 8.270 nan 0.000 0.493 111 G N 1.052 109.950 108.800 0.163 0.000 2.160 111 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.244 111 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.244 111 G C -0.206 174.805 174.900 0.185 0.000 1.022 111 G CA 0.054 45.260 45.100 0.177 0.000 0.741 111 G HN 0.297 nan 8.290 nan 0.000 0.508 112 L N 0.410 121.698 121.223 0.108 0.000 2.334 112 L HA 0.657 4.997 4.340 -0.000 0.000 0.276 112 L C 1.078 177.939 176.870 -0.016 0.000 1.014 112 L CA -0.846 53.997 54.840 0.005 0.000 0.815 112 L CB 1.955 44.002 42.059 -0.018 0.000 1.268 112 L HN 0.209 nan 8.230 nan 0.000 0.428 113 S N 2.378 118.045 115.700 -0.056 0.000 2.546 113 S HA 0.108 4.577 4.470 -0.000 0.000 0.290 113 S C -1.646 172.934 174.600 -0.032 0.000 1.290 113 S CA -0.855 57.322 58.200 -0.040 0.000 1.069 113 S CB 0.709 63.871 63.200 -0.064 0.000 0.846 113 S HN 0.390 nan 8.310 nan 0.000 0.495 114 P HA 0.062 nan 4.420 nan 0.000 0.231 114 P C -0.225 177.069 177.300 -0.009 0.000 1.158 114 P CA 0.760 63.860 63.100 0.001 0.000 0.763 114 P CB 0.027 31.745 31.700 0.029 0.000 0.805 115 T N 0.263 114.803 114.554 -0.023 0.000 2.856 115 T HA 0.481 4.831 4.350 -0.000 0.000 0.283 115 T C -0.264 174.368 174.700 -0.113 0.000 1.008 115 T CA -0.564 61.507 62.100 -0.048 0.000 0.997 115 T CB 1.285 70.137 68.868 -0.027 0.000 0.992 115 T HN -0.187 nan 8.240 nan 0.000 0.454 116 L N 3.392 124.548 121.223 -0.112 0.000 2.283 116 L HA 0.441 4.780 4.340 -0.000 0.000 0.281 116 L C 0.529 177.294 176.870 -0.174 0.000 1.033 116 L CA -0.693 54.075 54.840 -0.120 0.000 0.848 116 L CB 0.645 42.662 42.059 -0.068 0.000 1.226 116 L HN 0.434 nan 8.230 nan 0.000 0.429 117 R N 4.556 124.895 120.500 -0.268 0.000 2.441 117 R HA 0.332 4.672 4.340 -0.000 0.000 0.300 117 R C -0.328 175.928 176.300 -0.074 0.000 1.284 117 R CA -0.229 55.669 56.100 -0.336 0.000 1.069 117 R CB 0.035 30.107 30.300 -0.380 0.000 1.087 117 R HN 0.534 nan 8.270 nan 0.000 0.519 118 L N 1.226 122.455 121.223 0.011 0.000 2.475 118 L HA 0.259 4.599 4.340 -0.000 0.000 0.253 118 L C 0.735 177.671 176.870 0.110 0.000 1.198 118 L CA -0.616 54.263 54.840 0.065 0.000 0.814 118 L CB 0.161 42.264 42.059 0.072 0.000 1.134 118 L HN 0.512 nan 8.230 nan 0.000 0.478 119 H N 0.021 119.103 119.070 0.020 0.000 2.496 119 H HA 0.335 4.891 4.556 -0.000 0.000 0.342 119 H C -2.413 172.929 175.328 0.024 0.000 1.170 119 H CA -1.691 54.367 56.048 0.018 0.000 1.274 119 H CB 1.743 31.507 29.762 0.004 0.000 1.538 119 H HN 0.259 nan 8.280 nan 0.000 0.542 120 P HA 0.008 nan 4.420 nan 0.000 0.267 120 P C -2.590 174.802 177.300 0.153 0.000 1.200 120 P CA -0.837 62.252 63.100 -0.018 0.000 0.772 120 P CB 0.129 31.743 31.700 -0.143 0.000 0.855 121 P HA 0.029 nan 4.420 nan 0.000 0.265 121 P C -0.487 176.851 177.300 0.062 0.000 1.222 121 P CA 0.325 63.475 63.100 0.082 0.000 0.767 121 P CB 0.429 32.172 31.700 0.072 0.000 0.801 122 R N 2.805 123.349 120.500 0.073 0.000 2.458 122 R HA 0.297 4.637 4.340 -0.000 0.000 0.303 122 R C 1.540 177.854 176.300 0.023 0.000 1.013 122 R CA 0.778 56.904 56.100 0.044 0.000 1.026 122 R CB -0.476 29.832 30.300 0.014 0.000 0.948 122 R HN 0.817 nan 8.270 nan 0.000 0.417 123 G N 1.470 110.277 108.800 0.012 0.000 2.175 123 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.244 123 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.244 123 G C 0.526 175.423 174.900 -0.004 0.000 0.982 123 G CA -0.117 44.987 45.100 0.006 0.000 0.641 123 G HN 1.228 nan 8.290 nan 0.000 0.527 124 G N -0.466 108.319 108.800 -0.025 0.000 2.787 124 G HA2 0.257 4.217 3.960 -0.000 0.000 0.685 124 G HA3 0.257 4.217 3.960 -0.000 0.000 0.685 124 G C -0.071 174.821 174.900 -0.014 0.000 1.437 124 G CA 0.468 45.516 45.100 -0.087 0.000 0.872 124 G HN 2.082 nan 8.290 nan 0.000 0.566 125 H N -0.922 118.170 119.070 0.036 0.000 2.580 125 H HA 0.614 5.170 4.556 -0.000 0.000 0.324 125 H C 0.077 175.426 175.328 0.036 0.000 1.436 125 H CA -0.183 55.890 56.048 0.042 0.000 1.464 125 H CB 1.327 31.120 29.762 0.051 0.000 1.752 125 H HN 0.329 nan 8.280 nan 0.000 0.726 126 D N -0.408 120.144 120.400 0.254 0.000 2.349 126 D HA 0.185 4.825 4.640 -0.000 0.000 0.224 126 D C 0.702 177.084 176.300 0.137 0.000 1.029 126 D CA 1.151 55.234 54.000 0.139 0.000 0.879 126 D CB 0.061 40.891 40.800 0.049 0.000 0.906 126 D HN 0.817 nan 8.370 nan 0.000 0.528 127 G N 0.035 108.961 108.800 0.211 0.000 2.742 127 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.686 127 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.686 127 G C 0.104 174.953 174.900 -0.085 0.000 1.220 127 G CA -0.390 44.784 45.100 0.123 0.000 0.783 127 G HN 0.228 nan 8.290 nan 0.000 0.646 128 V N -1.945 117.933 119.914 -0.060 0.000 3.039 128 V HA 0.532 4.652 4.120 -0.000 0.000 0.369 128 V C 1.083 177.096 176.094 -0.135 0.000 1.344 128 V CA 0.569 62.794 62.300 -0.125 0.000 1.270 128 V CB -0.026 31.752 31.823 -0.076 0.000 1.284 128 V HN 0.671 nan 8.190 nan 0.000 0.518 129 K N -0.449 119.850 120.400 -0.170 0.000 2.438 129 K HA 0.372 4.692 4.320 -0.000 0.000 0.206 129 K C -0.296 175.934 176.600 -0.617 0.000 1.081 129 K CA -0.178 55.892 56.287 -0.361 0.000 1.053 129 K CB 0.639 32.910 32.500 -0.383 0.000 0.908 129 K HN 0.563 nan 8.250 nan 0.000 0.556 130 H N 0.242 119.269 119.070 -0.073 0.000 2.930 130 H HA 0.276 4.832 4.556 -0.000 0.000 0.371 130 H C -2.702 172.576 175.328 -0.084 0.000 1.169 130 H CA -1.931 54.074 56.048 -0.071 0.000 1.157 130 H CB 2.192 31.921 29.762 -0.056 0.000 1.789 130 H HN -0.125 nan 8.280 nan 0.000 0.547 131 P HA 0.055 nan 4.420 nan 0.000 0.279 131 P C 0.932 178.191 177.300 -0.067 0.000 1.282 131 P CA -0.406 62.680 63.100 -0.024 0.000 0.788 131 P CB 1.539 33.226 31.700 -0.022 0.000 1.139 132 V N 0.639 120.460 119.914 -0.155 0.000 2.343 132 V HA -0.211 3.909 4.120 -0.000 0.000 0.247 132 V C 2.387 178.388 176.094 -0.156 0.000 1.051 132 V CA 2.010 64.168 62.300 -0.238 0.000 1.036 132 V CB -1.317 30.247 31.823 -0.432 0.000 0.654 132 V HN 0.577 nan 8.190 nan 0.000 0.451 133 K N -0.190 120.138 120.400 -0.119 0.000 2.442 133 K HA -0.134 4.186 4.320 -0.000 0.000 0.198 133 K C 1.488 178.042 176.600 -0.077 0.000 1.044 133 K CA 1.012 57.246 56.287 -0.088 0.000 0.948 133 K CB -0.072 32.389 32.500 -0.065 0.000 0.762 133 K HN 0.566 nan 8.250 nan 0.000 0.472 134 E N -0.837 119.318 120.200 -0.076 0.000 2.538 134 E HA 0.074 4.424 4.350 -0.000 0.000 0.207 134 E C 0.533 177.058 176.600 -0.126 0.000 1.002 134 E CA 0.087 56.427 56.400 -0.099 0.000 0.952 134 E CB 1.010 30.660 29.700 -0.084 0.000 1.031 134 E HN 0.413 nan 8.360 nan 0.000 0.476 135 G N 0.984 109.727 108.800 -0.096 0.000 2.175 135 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.244 135 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.244 135 G C 0.591 175.462 174.900 -0.047 0.000 0.982 135 G CA -0.160 44.891 45.100 -0.082 0.000 0.641 135 G HN 0.469 nan 8.290 nan 0.000 0.527 136 G N -1.080 107.706 108.800 -0.022 0.000 2.535 136 G HA2 0.495 4.455 3.960 -0.000 0.000 0.282 136 G HA3 0.495 4.455 3.960 -0.000 0.000 0.282 136 G C 0.471 175.341 174.900 -0.049 0.000 1.350 136 G CA 0.666 45.779 45.100 0.021 0.000 1.039 136 G HN 0.466 nan 8.290 nan 0.000 0.509 137 Q N -1.595 118.171 119.800 -0.057 0.000 2.171 137 Q HA 0.337 4.677 4.340 -0.000 0.000 0.218 137 Q C 0.265 176.301 176.000 0.060 0.000 0.822 137 Q CA -0.093 55.693 55.803 -0.028 0.000 0.987 137 Q CB 0.038 28.710 28.738 -0.109 0.000 1.144 137 Q HN 0.410 nan 8.270 nan 0.000 0.494 138 L N -0.196 121.025 121.223 -0.003 0.000 2.379 138 L HA 0.733 5.073 4.340 -0.000 0.000 0.269 138 L C 0.834 177.740 176.870 0.060 0.000 1.084 138 L CA -0.023 54.834 54.840 0.028 0.000 0.802 138 L CB 1.142 43.169 42.059 -0.054 0.000 1.175 138 L HN 0.304 nan 8.230 nan 0.000 0.448 139 G N 1.442 110.314 108.800 0.120 0.000 2.660 139 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.215 139 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.215 139 G C -0.672 174.115 174.900 -0.188 0.000 1.345 139 G CA -0.467 44.696 45.100 0.106 0.000 0.877 139 G HN 0.748 nan 8.290 nan 0.000 0.549 140 K N 0.373 120.446 120.400 -0.546 0.000 2.382 140 K HA 0.412 4.732 4.320 -0.000 0.000 0.275 140 K C 0.355 176.731 176.600 -0.374 0.000 1.009 140 K CA 0.018 55.640 56.287 -1.107 0.000 0.970 140 K CB 0.061 32.166 32.500 -0.659 0.000 0.934 140 K HN 0.633 nan 8.250 nan 0.000 0.479 141 H N 1.074 119.778 119.070 -0.610 0.000 2.812 141 H HA 0.179 4.735 4.556 -0.000 0.000 0.355 141 H C -0.748 174.448 175.328 -0.221 0.000 1.207 141 H CA -1.212 54.645 56.048 -0.317 0.000 1.217 141 H CB 1.584 31.199 29.762 -0.244 0.000 1.874 141 H HN 0.627 nan 8.280 nan 0.000 0.581 142 D N -0.051 120.342 120.400 -0.011 0.000 2.354 142 D HA 0.044 4.684 4.640 -0.000 0.000 0.247 142 D C 0.865 177.173 176.300 0.012 0.000 1.138 142 D CA 0.024 54.015 54.000 -0.014 0.000 0.958 142 D CB 1.618 42.405 40.800 -0.021 0.000 1.144 142 D HN 0.465 nan 8.370 nan 0.000 0.458 143 T N 0.516 115.080 114.554 0.017 0.000 2.788 143 T HA -0.187 4.163 4.350 -0.000 0.000 0.268 143 T C 1.594 176.308 174.700 0.023 0.000 1.044 143 T CA 1.331 63.446 62.100 0.026 0.000 1.139 143 T CB 0.002 68.888 68.868 0.031 0.000 0.867 143 T HN 0.507 nan 8.240 nan 0.000 0.454 144 E N 0.387 120.598 120.200 0.018 0.000 2.107 144 E HA -0.058 4.292 4.350 -0.000 0.000 0.191 144 E C 2.415 179.031 176.600 0.027 0.000 0.982 144 E CA 1.001 57.412 56.400 0.017 0.000 0.809 144 E CB -0.411 29.295 29.700 0.009 0.000 0.756 144 E HN 0.492 nan 8.360 nan 0.000 0.459 145 G N 1.697 110.517 108.800 0.033 0.000 2.421 145 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.216 145 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.216 145 G C 1.586 176.569 174.900 0.138 0.000 1.171 145 G CA 0.588 45.732 45.100 0.074 0.000 0.775 145 G HN 0.225 nan 8.290 nan 0.000 0.543 146 I N 1.616 122.239 120.570 0.088 0.000 2.179 146 I HA -0.100 4.070 4.170 -0.000 0.000 0.242 146 I C 2.262 178.382 176.117 0.005 0.000 1.088 146 I CA 1.320 62.616 61.300 -0.007 0.000 1.357 146 I CB -0.743 37.226 38.000 -0.053 0.000 1.051 146 I HN 0.109 nan 8.210 nan 0.000 0.409 147 D N 0.948 121.359 120.400 0.018 0.000 2.123 147 D HA -0.196 4.444 4.640 -0.000 0.000 0.196 147 D C 1.788 178.101 176.300 0.022 0.000 0.992 147 D CA 1.274 55.284 54.000 0.017 0.000 0.833 147 D CB -0.312 40.499 40.800 0.018 0.000 0.954 147 D HN 0.364 nan 8.370 nan 0.000 0.455 148 D N 0.053 120.472 120.400 0.032 0.000 2.117 148 D HA -0.132 4.508 4.640 -0.000 0.000 0.197 148 D C 2.219 178.545 176.300 0.043 0.000 0.987 148 D CA 0.406 54.427 54.000 0.035 0.000 0.829 148 D CB -0.257 40.567 40.800 0.040 0.000 0.961 148 D HN 0.160 nan 8.370 nan 0.000 0.460 149 L N 0.899 122.153 121.223 0.052 0.000 1.988 149 L HA -0.096 4.244 4.340 -0.000 0.000 0.207 149 L C 2.380 179.271 176.870 0.037 0.000 1.071 149 L CA 1.336 56.209 54.840 0.054 0.000 0.744 149 L CB -0.691 41.389 42.059 0.035 0.000 0.893 149 L HN -0.039 nan 8.230 nan 0.000 0.433 150 L N -0.657 120.575 121.223 0.015 0.000 2.127 150 L HA -0.250 4.090 4.340 -0.000 0.000 0.211 150 L C 2.473 179.353 176.870 0.017 0.000 1.089 150 L CA 1.518 56.366 54.840 0.013 0.000 0.757 150 L CB -0.542 41.517 42.059 0.001 0.000 0.899 150 L HN 0.413 nan 8.230 nan 0.000 0.434 151 E N -0.326 119.884 120.200 0.017 0.000 2.158 151 E HA -0.117 4.233 4.350 -0.000 0.000 0.191 151 E C 2.259 178.866 176.600 0.012 0.000 0.982 151 E CA 0.862 57.268 56.400 0.011 0.000 0.823 151 E CB -0.050 29.656 29.700 0.010 0.000 0.766 151 E HN 0.476 nan 8.360 nan 0.000 0.468 152 A N 0.457 123.293 122.820 0.026 0.000 2.066 152 A HA -0.054 4.266 4.320 -0.000 0.000 0.218 152 A C 1.890 179.502 177.584 0.047 0.000 1.157 152 A CA 0.863 52.918 52.037 0.031 0.000 0.670 152 A CB -0.127 18.901 19.000 0.046 0.000 0.804 152 A HN 0.145 nan 8.150 nan 0.000 0.453 153 M N -0.601 119.034 119.600 0.058 0.000 2.431 153 M HA 0.120 4.600 4.480 -0.000 0.000 0.237 153 M C 1.046 177.386 176.300 0.067 0.000 1.130 153 M CA -0.225 55.129 55.300 0.091 0.000 1.002 153 M CB -0.091 32.563 32.600 0.090 0.000 1.524 153 M HN 0.458 nan 8.290 nan 0.000 0.482 154 R N 0.000 120.511 120.500 0.019 0.000 2.786 154 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 154 R CA 0.000 56.095 56.100 -0.008 0.000 0.921 154 R CB 0.000 30.282 30.300 -0.030 0.000 0.687 154 R HN 0.000 nan 8.270 nan 0.000 0.535