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 3cc7_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 0.000 176.209 176.300 -0.152 0.000 1.140 1 M CA 0.000 55.172 55.300 -0.213 0.000 0.988 1 M CB 0.000 32.511 32.600 -0.149 0.000 1.302 2 H N 1.689 120.732 119.070 -0.046 0.000 2.616 2 H HA 0.850 5.406 4.556 -0.000 0.000 0.353 2 H C -0.164 175.155 175.328 -0.015 0.000 1.170 2 H CA -0.715 55.340 56.048 0.012 0.000 1.212 2 H CB 2.020 31.838 29.762 0.093 0.000 1.653 2 H HN 0.733 nan 8.280 nan 0.000 0.537 3 A N 3.488 126.405 122.820 0.162 0.000 2.256 3 A HA 0.336 4.656 4.320 -0.000 0.000 0.317 3 A C -0.665 176.960 177.584 0.068 0.000 1.318 3 A CA -0.559 51.514 52.037 0.061 0.000 0.894 3 A CB 0.096 19.110 19.000 0.022 0.000 1.165 3 A HN 0.534 nan 8.150 nan 0.000 0.525 4 L N 3.022 124.274 121.223 0.048 0.000 2.312 4 L HA 0.570 4.910 4.340 -0.000 0.000 0.281 4 L C -0.860 176.032 176.870 0.037 0.000 1.070 4 L CA -0.510 54.362 54.840 0.053 0.000 0.805 4 L CB 1.701 43.766 42.059 0.010 0.000 1.174 4 L HN 0.439 nan 8.230 nan 0.000 0.434 5 V N 3.505 123.446 119.914 0.045 0.000 2.567 5 V HA 0.199 4.319 4.120 -0.000 0.000 0.298 5 V C -0.220 175.911 176.094 0.062 0.000 1.047 5 V CA -0.688 61.638 62.300 0.044 0.000 0.880 5 V CB 1.716 33.548 31.823 0.016 0.000 1.009 5 V HN 0.755 nan 8.190 nan 0.000 0.429 6 Q N 3.489 123.336 119.800 0.078 0.000 2.297 6 Q HA 0.436 4.776 4.340 -0.000 0.000 0.267 6 Q C -0.085 175.969 176.000 0.089 0.000 1.006 6 Q CA 0.048 55.902 55.803 0.085 0.000 0.896 6 Q CB 0.980 29.759 28.738 0.068 0.000 1.186 6 Q HN 0.809 nan 8.270 nan 0.000 0.392 7 L N 2.989 124.264 121.223 0.087 0.000 2.878 7 L HA 0.344 4.684 4.340 -0.000 0.000 0.253 7 L C 0.249 177.176 176.870 0.095 0.000 1.135 7 L CA -0.006 54.877 54.840 0.072 0.000 0.943 7 L CB 0.505 42.549 42.059 -0.024 0.000 1.307 7 L HN 0.519 nan 8.230 nan 0.000 0.545 8 R N 0.217 120.799 120.500 0.137 0.000 2.494 8 R HA 0.489 4.829 4.340 -0.000 0.000 0.305 8 R C 0.149 176.545 176.300 0.160 0.000 0.959 8 R CA -0.505 55.704 56.100 0.183 0.000 0.864 8 R CB 1.876 32.360 30.300 0.306 0.000 1.159 8 R HN -0.022 nan 8.270 nan 0.000 0.446 9 G N 0.743 109.609 108.800 0.111 0.000 2.716 9 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.251 9 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.251 9 G C 0.751 175.652 174.900 0.002 0.000 1.224 9 G CA -0.275 44.857 45.100 0.054 0.000 0.891 9 G HN 0.855 nan 8.290 nan 0.000 0.561 10 E N -1.340 118.842 120.200 -0.030 0.000 2.158 10 E HA -0.053 4.297 4.350 -0.000 0.000 0.191 10 E C 0.690 177.249 176.600 -0.069 0.000 0.982 10 E CA 0.121 56.474 56.400 -0.078 0.000 0.823 10 E CB -0.200 29.463 29.700 -0.062 0.000 0.766 10 E HN 0.129 nan 8.360 nan 0.000 0.468 11 V N 3.396 123.293 119.914 -0.028 0.000 2.509 11 V HA -0.107 4.013 4.120 -0.000 0.000 0.297 11 V C 0.285 176.371 176.094 -0.014 0.000 1.014 11 V CA 0.643 62.932 62.300 -0.019 0.000 1.127 11 V CB -0.236 31.586 31.823 -0.001 0.000 0.925 11 V HN 0.484 nan 8.190 nan 0.000 0.480 12 N N 0.647 119.329 118.700 -0.030 0.000 2.965 12 N HA -0.194 4.546 4.740 -0.000 0.000 0.232 12 N C 0.142 175.636 175.510 -0.028 0.000 0.913 12 N CA 1.654 54.690 53.050 -0.022 0.000 0.981 12 N CB -0.873 37.627 38.487 0.020 0.000 1.077 12 N HN 0.921 nan 8.380 nan 0.000 0.589 13 M N 0.650 120.194 119.600 -0.094 0.000 2.235 13 M HA 0.249 4.729 4.480 -0.000 0.000 0.351 13 M C 0.336 176.565 176.300 -0.117 0.000 1.178 13 M CA -0.195 54.986 55.300 -0.199 0.000 1.143 13 M CB 0.686 32.891 32.600 -0.659 0.000 1.530 13 M HN 0.007 nan 8.290 nan 0.000 0.461 14 H N 2.810 121.779 119.070 -0.168 0.000 3.115 14 H HA -0.049 4.507 4.556 -0.000 0.000 0.324 14 H C 0.739 175.995 175.328 -0.121 0.000 1.007 14 H CA 0.581 56.570 56.048 -0.099 0.000 1.385 14 H CB 0.565 30.300 29.762 -0.045 0.000 1.351 14 H HN 0.876 nan 8.280 nan 0.000 0.592 15 T N 2.256 116.807 114.554 -0.005 0.000 2.720 15 T HA -0.198 4.152 4.350 -0.000 0.000 0.268 15 T C 1.617 176.307 174.700 -0.017 0.000 1.037 15 T CA 1.719 63.802 62.100 -0.029 0.000 1.144 15 T CB -0.222 68.627 68.868 -0.032 0.000 0.864 15 T HN 0.737 nan 8.240 nan 0.000 0.444 16 D N 1.166 121.576 120.400 0.017 0.000 2.218 16 D HA -0.074 4.566 4.640 -0.000 0.000 0.204 16 D C 1.891 178.180 176.300 -0.018 0.000 0.976 16 D CA 0.795 54.797 54.000 0.003 0.000 0.853 16 D CB -0.674 40.137 40.800 0.018 0.000 0.939 16 D HN 0.427 nan 8.370 nan 0.000 0.481 17 I N -0.103 120.451 120.570 -0.026 0.000 2.406 17 I HA -0.169 4.001 4.170 -0.000 0.000 0.249 17 I C 2.741 178.792 176.117 -0.111 0.000 1.122 17 I CA 0.742 62.003 61.300 -0.066 0.000 1.431 17 I CB -0.316 37.619 38.000 -0.108 0.000 1.087 17 I HN 0.053 nan 8.210 nan 0.000 0.424 18 Q N 1.094 120.815 119.800 -0.131 0.000 2.119 18 Q HA -0.223 4.117 4.340 -0.000 0.000 0.201 18 Q C 1.606 177.546 176.000 -0.101 0.000 0.972 18 Q CA 1.700 57.420 55.803 -0.138 0.000 0.847 18 Q CB 0.147 28.807 28.738 -0.130 0.000 0.903 18 Q HN 0.384 nan 8.270 nan 0.000 0.433 19 D N -0.381 119.978 120.400 -0.069 0.000 2.178 19 D HA -0.111 4.529 4.640 -0.000 0.000 0.202 19 D C 1.744 178.010 176.300 -0.057 0.000 0.974 19 D CA 1.584 55.553 54.000 -0.052 0.000 0.841 19 D CB -0.250 40.531 40.800 -0.032 0.000 0.953 19 D HN 0.282 nan 8.370 nan 0.000 0.478 20 T N 1.111 115.632 114.554 -0.055 0.000 2.708 20 T HA -0.062 4.288 4.350 -0.000 0.000 0.266 20 T C 2.218 176.880 174.700 -0.063 0.000 1.037 20 T CA 0.474 62.547 62.100 -0.046 0.000 1.146 20 T CB -0.307 68.540 68.868 -0.036 0.000 0.865 20 T HN 0.128 nan 8.240 nan 0.000 0.435 21 L N 0.669 121.839 121.223 -0.088 0.000 2.127 21 L HA -0.128 4.212 4.340 -0.000 0.000 0.211 21 L C 2.672 179.418 176.870 -0.208 0.000 1.089 21 L CA 1.416 56.185 54.840 -0.119 0.000 0.757 21 L CB -0.483 41.501 42.059 -0.124 0.000 0.899 21 L HN 0.386 nan 8.230 nan 0.000 0.434 22 E N -0.605 119.459 120.200 -0.226 0.000 2.158 22 E HA -0.163 4.187 4.350 -0.000 0.000 0.191 22 E C 2.266 178.766 176.600 -0.168 0.000 0.982 22 E CA 0.857 57.047 56.400 -0.351 0.000 0.823 22 E CB -0.006 29.602 29.700 -0.153 0.000 0.766 22 E HN 0.495 nan 8.360 nan 0.000 0.468 23 M N 0.332 119.888 119.600 -0.075 0.000 2.296 23 M HA -0.069 4.411 4.480 -0.000 0.000 0.265 23 M C 1.398 177.701 176.300 0.006 0.000 1.064 23 M CA 0.990 56.281 55.300 -0.016 0.000 1.109 23 M CB 0.158 32.750 32.600 -0.013 0.000 1.396 23 M HN 0.060 nan 8.290 nan 0.000 0.430 24 L N 0.956 122.167 121.223 -0.019 0.000 2.715 24 L HA 0.075 4.415 4.340 -0.000 0.000 0.238 24 L C 0.091 176.946 176.870 -0.026 0.000 1.212 24 L CA -0.253 54.596 54.840 0.016 0.000 1.017 24 L CB -0.799 41.267 42.059 0.012 0.000 1.269 24 L HN 0.413 nan 8.230 nan 0.000 0.452 25 N N 1.114 119.788 118.700 -0.042 0.000 2.693 25 N HA -0.239 4.501 4.740 -0.000 0.000 0.249 25 N C -0.099 175.372 175.510 -0.066 0.000 1.119 25 N CA 1.076 54.121 53.050 -0.009 0.000 0.717 25 N CB -1.055 37.468 38.487 0.060 0.000 1.071 25 N HN 0.509 nan 8.380 nan 0.000 0.555 26 I N -0.663 119.745 120.570 -0.270 0.000 2.418 26 I HA 0.264 4.434 4.170 -0.000 0.000 0.287 26 I C 0.220 176.046 176.117 -0.485 0.000 1.008 26 I CA -0.606 60.585 61.300 -0.181 0.000 1.104 26 I CB 0.984 38.964 38.000 -0.034 0.000 1.264 26 I HN -0.027 nan 8.210 nan 0.000 0.438 27 H N 5.252 124.235 119.070 -0.145 0.000 2.893 27 H HA 0.429 4.985 4.556 -0.000 0.000 0.270 27 H C -0.727 174.179 175.328 -0.702 0.000 1.095 27 H CA -0.247 55.563 56.048 -0.397 0.000 1.186 27 H CB 0.312 29.794 29.762 -0.467 0.000 1.562 27 H HN 0.491 nan 8.280 nan 0.000 0.536 28 H N -0.681 118.200 119.070 -0.314 0.000 2.980 28 H HA 0.261 4.817 4.556 -0.000 0.000 0.367 28 H C -0.343 174.834 175.328 -0.251 0.000 1.206 28 H CA -0.963 54.833 56.048 -0.421 0.000 1.126 28 H CB 1.574 30.831 29.762 -0.842 0.000 1.838 28 H HN -0.123 nan 8.280 nan 0.000 0.552 29 V N 2.387 122.315 119.914 0.023 0.000 2.872 29 V HA -0.099 4.021 4.120 -0.000 0.000 0.307 29 V C 0.784 176.942 176.094 0.107 0.000 1.072 29 V CA 0.370 62.706 62.300 0.060 0.000 1.148 29 V CB 0.152 32.011 31.823 0.060 0.000 0.954 29 V HN 0.890 nan 8.190 nan 0.000 0.490 30 N N 0.495 119.277 118.700 0.137 0.000 2.936 30 N HA -0.187 4.553 4.740 -0.000 0.000 0.236 30 N C 0.217 175.877 175.510 0.250 0.000 0.930 30 N CA 1.210 54.361 53.050 0.167 0.000 0.966 30 N CB -1.384 37.185 38.487 0.138 0.000 1.090 30 N HN 0.902 nan 8.380 nan 0.000 0.592 31 H N -0.395 118.719 119.070 0.073 0.000 2.582 31 H HA 0.397 4.953 4.556 -0.000 0.000 0.345 31 H C 0.210 175.559 175.328 0.035 0.000 1.104 31 H CA 0.065 56.153 56.048 0.065 0.000 1.390 31 H CB 1.434 31.252 29.762 0.093 0.000 1.461 31 H HN 0.297 nan 8.280 nan 0.000 0.551 32 C N 3.176 122.520 119.300 0.075 0.000 2.614 32 C HA 0.613 5.073 4.460 -0.000 0.000 0.320 32 C C 0.013 175.006 174.990 0.005 0.000 1.200 32 C CA -0.111 58.926 59.018 0.033 0.000 1.700 32 C CB 1.659 29.405 27.740 0.009 0.000 2.275 32 C HN 0.854 nan 8.230 nan 0.000 0.492 33 T N 3.468 118.021 114.554 -0.002 0.000 2.883 33 T HA 0.588 4.938 4.350 -0.000 0.000 0.301 33 T C -1.620 173.058 174.700 -0.037 0.000 1.158 33 T CA -0.457 61.630 62.100 -0.022 0.000 1.007 33 T CB 1.063 69.918 68.868 -0.021 0.000 1.186 33 T HN 0.695 nan 8.240 nan 0.000 0.499 34 L N 3.370 124.558 121.223 -0.060 0.000 2.276 34 L HA 0.723 5.063 4.340 -0.000 0.000 0.286 34 L C -0.201 176.579 176.870 -0.151 0.000 1.024 34 L CA -1.039 53.753 54.840 -0.079 0.000 0.826 34 L CB 1.441 43.455 42.059 -0.075 0.000 1.211 34 L HN 0.346 nan 8.230 nan 0.000 0.422 35 V N 5.896 125.697 119.914 -0.187 0.000 2.459 35 V HA 0.610 4.730 4.120 -0.000 0.000 0.295 35 V C -2.337 173.522 176.094 -0.392 0.000 1.029 35 V CA -2.136 59.918 62.300 -0.409 0.000 0.874 35 V CB 2.507 34.073 31.823 -0.430 0.000 0.985 35 V HN 0.464 nan 8.190 nan 0.000 0.438 36 P HA 0.248 nan 4.420 nan 0.000 0.272 36 P C -0.968 176.213 177.300 -0.199 0.000 1.230 36 P CA -0.096 62.839 63.100 -0.276 0.000 0.788 36 P CB 0.397 32.004 31.700 -0.156 0.000 0.949 37 E N 0.820 120.940 120.200 -0.132 0.000 2.026 37 E HA 0.201 4.551 4.350 -0.000 0.000 0.253 37 E C -0.450 176.160 176.600 0.017 0.000 1.056 37 E CA -0.060 56.289 56.400 -0.085 0.000 0.927 37 E CB 0.026 29.612 29.700 -0.191 0.000 1.172 37 E HN 0.359 nan 8.360 nan 0.000 0.445 38 T N 0.954 115.579 114.554 0.118 0.000 2.942 38 T HA 0.085 4.435 4.350 -0.000 0.000 0.289 38 T C 0.719 175.469 174.700 0.083 0.000 1.044 38 T CA -0.815 61.352 62.100 0.112 0.000 1.023 38 T CB 1.620 70.591 68.868 0.172 0.000 1.123 38 T HN 0.192 nan 8.240 nan 0.000 0.512 39 D N 1.383 121.805 120.400 0.036 0.000 2.116 39 D HA -0.131 4.509 4.640 -0.000 0.000 0.193 39 D C 2.184 178.484 176.300 -0.000 0.000 0.998 39 D CA 1.604 55.614 54.000 0.017 0.000 0.836 39 D CB -0.334 40.467 40.800 0.001 0.000 0.951 39 D HN 0.600 nan 8.370 nan 0.000 0.449 40 A N -0.099 122.696 122.820 -0.041 0.000 1.877 40 A HA -0.207 4.113 4.320 -0.000 0.000 0.216 40 A C 2.188 179.702 177.584 -0.115 0.000 1.186 40 A CA 1.230 53.195 52.037 -0.120 0.000 0.620 40 A CB -1.173 17.691 19.000 -0.227 0.000 0.822 40 A HN 0.330 nan 8.150 nan 0.000 0.443 41 Y N -1.028 119.255 120.300 -0.029 0.000 2.293 41 Y HA -0.118 4.432 4.550 -0.000 0.000 0.291 41 Y C 2.707 178.578 175.900 -0.049 0.000 1.137 41 Y CA 1.364 59.441 58.100 -0.038 0.000 1.202 41 Y CB -0.062 38.377 38.460 -0.034 0.000 0.990 41 Y HN 0.236 nan 8.280 nan 0.000 0.537 42 R N -0.036 120.536 120.500 0.120 0.000 2.092 42 R HA -0.127 4.213 4.340 -0.000 0.000 0.231 42 R C 2.481 178.787 176.300 0.010 0.000 1.119 42 R CA 1.202 57.335 56.100 0.055 0.000 0.970 42 R CB -0.633 29.701 30.300 0.056 0.000 0.864 42 R HN 0.415 nan 8.270 nan 0.000 0.440 43 G N 0.371 109.174 108.800 0.006 0.000 2.422 43 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.218 43 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.218 43 G C 1.375 176.262 174.900 -0.022 0.000 1.146 43 G CA 0.668 45.761 45.100 -0.013 0.000 0.769 43 G HN 0.215 nan 8.290 nan 0.000 0.547 44 M N 0.467 120.059 119.600 -0.013 0.000 2.077 44 M HA -0.045 4.435 4.480 -0.000 0.000 0.261 44 M C 2.848 179.118 176.300 -0.051 0.000 1.070 44 M CA 1.600 56.891 55.300 -0.014 0.000 1.125 44 M CB -0.429 32.189 32.600 0.030 0.000 1.339 44 M HN 0.199 nan 8.290 nan 0.000 0.409 45 V N -1.400 118.451 119.914 -0.104 0.000 2.720 45 V HA -0.093 4.027 4.120 -0.000 0.000 0.256 45 V C 2.190 178.129 176.094 -0.258 0.000 1.082 45 V CA 1.684 63.820 62.300 -0.272 0.000 1.101 45 V CB -1.473 30.010 31.823 -0.567 0.000 0.693 45 V HN 0.371 nan 8.190 nan 0.000 0.479 46 A N 0.413 123.149 122.820 -0.140 0.000 1.898 46 A HA -0.124 4.196 4.320 -0.000 0.000 0.216 46 A C 2.383 179.952 177.584 -0.025 0.000 1.181 46 A CA 1.840 53.840 52.037 -0.062 0.000 0.620 46 A CB -0.577 18.409 19.000 -0.023 0.000 0.819 46 A HN 0.592 nan 8.150 nan 0.000 0.442 47 K N -0.410 119.976 120.400 -0.023 0.000 2.283 47 K HA 0.011 4.331 4.320 -0.000 0.000 0.202 47 K C 0.897 177.524 176.600 0.046 0.000 1.048 47 K CA 1.156 57.445 56.287 0.002 0.000 0.948 47 K CB 0.008 32.503 32.500 -0.009 0.000 0.742 47 K HN 0.274 nan 8.250 nan 0.000 0.458 48 V N 1.317 121.252 119.914 0.035 0.000 3.578 48 V HA -0.073 4.047 4.120 -0.000 0.000 0.290 48 V C 1.670 177.844 176.094 0.134 0.000 1.376 48 V CA 0.185 62.553 62.300 0.114 0.000 1.083 48 V CB -0.102 31.745 31.823 0.041 0.000 0.911 48 V HN 0.430 nan 8.190 nan 0.000 0.433 49 N N 1.757 120.494 118.700 0.062 0.000 2.144 49 N HA -0.275 4.465 4.740 -0.000 0.000 0.195 49 N C 1.095 176.636 175.510 0.051 0.000 1.006 49 N CA 2.185 55.298 53.050 0.105 0.000 0.880 49 N CB 0.052 38.594 38.487 0.091 0.000 1.018 49 N HN 0.532 nan 8.380 nan 0.000 0.443 50 D N -1.433 118.914 120.400 -0.088 0.000 2.340 50 D HA -0.008 4.632 4.640 -0.000 0.000 0.220 50 D C 0.326 176.200 176.300 -0.709 0.000 1.039 50 D CA 0.362 54.120 54.000 -0.405 0.000 0.866 50 D CB -0.019 40.437 40.800 -0.572 0.000 0.913 50 D HN 0.386 nan 8.370 nan 0.000 0.523 51 F N 0.084 120.044 119.950 0.017 0.000 2.781 51 F HA 0.220 4.746 4.527 -0.000 0.000 0.322 51 F C 0.364 176.174 175.800 0.017 0.000 1.108 51 F CA -0.318 57.687 58.000 0.009 0.000 1.179 51 F CB 1.123 40.125 39.000 0.003 0.000 1.072 51 F HN -0.298 nan 8.300 nan 0.000 0.545 52 V N 0.042 120.044 119.914 0.146 0.000 3.141 52 V HA 0.884 5.004 4.120 -0.000 0.000 0.312 52 V C -1.286 174.899 176.094 0.151 0.000 1.157 52 V CA -0.966 61.419 62.300 0.141 0.000 1.041 52 V CB 2.223 34.134 31.823 0.146 0.000 1.071 52 V HN -0.053 nan 8.190 nan 0.000 0.441 53 A N 3.392 126.278 122.820 0.110 0.000 2.357 53 A HA 0.887 5.207 4.320 -0.000 0.000 0.295 53 A C -1.044 176.517 177.584 -0.039 0.000 1.121 53 A CA -0.397 51.626 52.037 -0.024 0.000 0.742 53 A CB 0.732 19.619 19.000 -0.189 0.000 1.181 53 A HN 1.193 nan 8.150 nan 0.000 0.454 54 F N 0.941 120.762 119.950 -0.215 0.000 2.664 54 F HA 0.996 5.523 4.527 -0.000 0.000 0.329 54 F C 0.308 175.950 175.800 -0.264 0.000 1.090 54 F CA -0.511 57.353 58.000 -0.226 0.000 0.978 54 F CB 1.378 40.266 39.000 -0.187 0.000 1.378 54 F HN 1.243 nan 8.300 nan 0.000 0.495 55 G N 0.205 108.894 108.800 -0.186 0.000 2.352 55 G HA2 0.261 4.221 3.960 -0.000 0.000 0.302 55 G HA3 0.261 4.221 3.960 -0.000 0.000 0.302 55 G C -2.339 172.635 174.900 0.123 0.000 1.370 55 G CA -1.011 43.946 45.100 -0.238 0.000 0.918 55 G HN 1.043 nan 8.290 nan 0.000 0.610 56 E N 1.288 121.641 120.200 0.254 0.000 2.167 56 E HA 0.507 4.857 4.350 -0.000 0.000 0.284 56 E C -2.081 174.567 176.600 0.080 0.000 1.016 56 E CA -1.855 54.674 56.400 0.215 0.000 0.817 56 E CB 1.474 31.280 29.700 0.177 0.000 1.080 56 E HN 0.268 nan 8.360 nan 0.000 0.397 57 P HA 0.053 nan 4.420 nan 0.000 0.284 57 P C -0.631 176.677 177.300 0.014 0.000 1.258 57 P CA -0.543 62.568 63.100 0.019 0.000 0.824 57 P CB 1.388 33.092 31.700 0.006 0.000 1.038 58 S N 0.728 116.436 115.700 0.014 0.000 2.585 58 S HA 0.023 4.492 4.470 -0.000 0.000 0.273 58 S C 1.480 176.090 174.600 0.016 0.000 1.339 58 S CA -0.106 58.104 58.200 0.017 0.000 1.028 58 S CB 0.787 63.998 63.200 0.019 0.000 0.906 58 S HN 0.493 nan 8.310 nan 0.000 0.528 59 Q N 1.180 120.996 119.800 0.027 0.000 2.077 59 Q HA -0.225 4.115 4.340 -0.000 0.000 0.206 59 Q C 1.830 177.848 176.000 0.031 0.000 0.989 59 Q CA 2.491 58.318 55.803 0.039 0.000 0.853 59 Q CB -0.460 28.324 28.738 0.076 0.000 0.907 59 Q HN 0.902 nan 8.270 nan 0.000 0.418 60 E N -0.897 119.320 120.200 0.028 0.000 2.033 60 E HA -0.209 4.141 4.350 -0.000 0.000 0.199 60 E C 2.059 178.667 176.600 0.012 0.000 1.011 60 E CA 1.838 58.250 56.400 0.020 0.000 0.815 60 E CB -0.223 29.488 29.700 0.017 0.000 0.755 60 E HN 0.459 nan 8.360 nan 0.000 0.451 61 T N 1.785 116.345 114.554 0.009 0.000 2.684 61 T HA -0.174 4.176 4.350 -0.000 0.000 0.267 61 T C 1.853 176.551 174.700 -0.002 0.000 1.036 61 T CA 1.043 63.145 62.100 0.003 0.000 1.148 61 T CB -0.348 68.522 68.868 0.003 0.000 0.863 61 T HN 0.034 nan 8.240 nan 0.000 0.436 62 L N 1.441 122.662 121.223 -0.003 0.000 2.127 62 L HA -0.084 4.256 4.340 -0.000 0.000 0.211 62 L C 2.179 179.043 176.870 -0.011 0.000 1.089 62 L CA 1.754 56.587 54.840 -0.011 0.000 0.757 62 L CB -0.659 41.390 42.059 -0.017 0.000 0.899 62 L HN 0.301 nan 8.230 nan 0.000 0.434 63 E N -1.572 118.628 120.200 -0.000 0.000 2.152 63 E HA -0.143 4.207 4.350 -0.000 0.000 0.192 63 E C 1.890 178.488 176.600 -0.003 0.000 0.983 63 E CA 1.420 57.821 56.400 0.003 0.000 0.818 63 E CB -0.061 29.649 29.700 0.016 0.000 0.758 63 E HN 0.538 nan 8.360 nan 0.000 0.467 64 T N 0.672 115.223 114.554 -0.004 0.000 2.737 64 T HA -0.107 4.243 4.350 -0.000 0.000 0.265 64 T C 2.117 176.807 174.700 -0.018 0.000 1.038 64 T CA 0.927 63.022 62.100 -0.009 0.000 1.144 64 T CB -0.181 68.683 68.868 -0.008 0.000 0.866 64 T HN -0.027 nan 8.240 nan 0.000 0.434 65 V N 1.575 121.477 119.914 -0.019 0.000 2.343 65 V HA -0.110 4.010 4.120 -0.000 0.000 0.247 65 V C 2.494 178.565 176.094 -0.038 0.000 1.051 65 V CA 1.441 63.726 62.300 -0.026 0.000 1.036 65 V CB -0.679 31.130 31.823 -0.023 0.000 0.654 65 V HN 0.417 nan 8.190 nan 0.000 0.451 66 L N -0.079 121.121 121.223 -0.038 0.000 2.056 66 L HA -0.133 4.207 4.340 -0.000 0.000 0.207 66 L C 2.713 179.550 176.870 -0.056 0.000 1.078 66 L CA 1.551 56.360 54.840 -0.050 0.000 0.749 66 L CB -0.743 41.293 42.059 -0.039 0.000 0.901 66 L HN 0.362 nan 8.230 nan 0.000 0.433 67 A N -1.226 121.574 122.820 -0.035 0.000 1.933 67 A HA -0.220 4.100 4.320 -0.000 0.000 0.218 67 A C 2.411 179.969 177.584 -0.044 0.000 1.175 67 A CA 2.387 54.406 52.037 -0.030 0.000 0.628 67 A CB -0.680 18.314 19.000 -0.011 0.000 0.814 67 A HN 0.380 nan 8.150 nan 0.000 0.444 68 T N -2.333 112.196 114.554 -0.043 0.000 2.976 68 T HA 0.039 4.389 4.350 -0.000 0.000 0.257 68 T C 1.698 176.365 174.700 -0.056 0.000 1.051 68 T CA 0.877 62.950 62.100 -0.045 0.000 1.141 68 T CB -0.082 68.764 68.868 -0.037 0.000 0.881 68 T HN 0.345 nan 8.240 nan 0.000 0.461 69 R N 0.442 120.903 120.500 -0.064 0.000 2.487 69 R HA 0.502 4.842 4.340 -0.000 0.000 0.272 69 R C 0.582 176.818 176.300 -0.107 0.000 0.928 69 R CA -0.020 56.035 56.100 -0.076 0.000 1.077 69 R CB -0.086 30.179 30.300 -0.059 0.000 1.265 69 R HN 0.342 nan 8.270 nan 0.000 0.537 70 A N 1.743 124.490 122.820 -0.122 0.000 2.407 70 A HA 0.326 4.646 4.320 -0.000 0.000 0.248 70 A C -0.157 177.292 177.584 -0.225 0.000 1.082 70 A CA 0.171 52.113 52.037 -0.158 0.000 0.785 70 A CB 0.483 19.390 19.000 -0.156 0.000 1.020 70 A HN 0.149 nan 8.150 nan 0.000 0.489 71 E N 1.566 121.623 120.200 -0.238 0.000 2.369 71 E HA 0.440 4.790 4.350 -0.000 0.000 0.270 71 E C -2.764 173.639 176.600 -0.328 0.000 0.909 71 E CA -1.982 54.249 56.400 -0.282 0.000 0.775 71 E CB 1.773 31.369 29.700 -0.174 0.000 1.270 71 E HN 0.406 nan 8.360 nan 0.000 0.445 72 P HA 0.009 nan 4.420 nan 0.000 0.274 72 P C 0.462 177.714 177.300 -0.080 0.000 1.260 72 P CA -0.457 62.492 63.100 -0.252 0.000 0.793 72 P CB 0.553 32.178 31.700 -0.125 0.000 1.048 73 L N -0.322 120.909 121.223 0.013 0.000 2.265 73 L HA -0.028 4.312 4.340 -0.000 0.000 0.215 73 L C 0.403 177.281 176.870 0.013 0.000 1.117 73 L CA 1.865 56.718 54.840 0.022 0.000 0.782 73 L CB -0.949 41.142 42.059 0.054 0.000 0.914 73 L HN 0.407 nan 8.230 nan 0.000 0.441 74 E N -2.050 118.158 120.200 0.014 0.000 2.354 74 E HA 0.529 4.879 4.350 -0.000 0.000 0.283 74 E C -0.376 176.229 176.600 0.008 0.000 0.938 74 E CA -0.171 56.236 56.400 0.012 0.000 0.777 74 E CB 1.625 31.340 29.700 0.025 0.000 1.222 74 E HN 0.015 nan 8.360 nan 0.000 0.423 75 G N 2.046 110.846 108.800 -0.001 0.000 2.662 75 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.686 75 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.686 75 G C -0.449 174.433 174.900 -0.030 0.000 1.271 75 G CA -0.377 44.723 45.100 -0.001 0.000 0.816 75 G HN 0.641 nan 8.290 nan 0.000 0.608 76 D N 0.528 120.915 120.400 -0.021 0.000 2.347 76 D HA 0.405 5.045 4.640 -0.000 0.000 0.213 76 D C 1.869 178.133 176.300 -0.061 0.000 0.985 76 D CA 0.912 54.889 54.000 -0.039 0.000 0.879 76 D CB 0.146 40.936 40.800 -0.017 0.000 0.919 76 D HN 1.115 nan 8.370 nan 0.000 0.526 77 A N 1.483 124.278 122.820 -0.041 0.000 2.589 77 A HA -0.101 4.219 4.320 -0.000 0.000 0.259 77 A C -0.081 177.387 177.584 -0.193 0.000 1.000 77 A CA 0.291 52.305 52.037 -0.038 0.000 0.847 77 A CB -0.025 19.027 19.000 0.087 0.000 0.885 77 A HN 0.028 nan 8.150 nan 0.000 0.508 78 D N 1.592 121.929 120.400 -0.105 0.000 2.458 78 D HA 0.270 4.910 4.640 -0.000 0.000 0.243 78 D C 0.023 176.177 176.300 -0.244 0.000 1.146 78 D CA 0.293 54.211 54.000 -0.135 0.000 0.877 78 D CB 0.918 41.699 40.800 -0.032 0.000 1.176 78 D HN 0.208 nan 8.370 nan 0.000 0.461 79 V N 4.167 123.895 119.914 -0.309 0.000 2.304 79 V HA 0.163 4.283 4.120 -0.000 0.000 0.262 79 V C 0.046 176.111 176.094 -0.049 0.000 1.061 79 V CA -0.446 61.656 62.300 -0.329 0.000 0.872 79 V CB 0.352 31.913 31.823 -0.438 0.000 1.077 79 V HN 0.508 nan 8.190 nan 0.000 0.480 80 D N 1.672 122.135 120.400 0.105 0.000 2.553 80 D HA 0.322 4.962 4.640 -0.000 0.000 0.249 80 D C 0.670 177.081 176.300 0.185 0.000 1.062 80 D CA -0.846 53.224 54.000 0.117 0.000 1.085 80 D CB 0.755 41.615 40.800 0.100 0.000 1.350 80 D HN 0.086 nan 8.370 nan 0.000 0.575 81 D N -0.210 120.270 120.400 0.132 0.000 2.133 81 D HA -0.231 4.409 4.640 -0.000 0.000 0.192 81 D C 1.436 177.827 176.300 0.151 0.000 1.001 81 D CA 1.418 55.497 54.000 0.131 0.000 0.844 81 D CB 0.020 40.872 40.800 0.087 0.000 0.944 81 D HN 0.697 nan 8.370 nan 0.000 0.447 82 E N -0.516 119.768 120.200 0.141 0.000 2.118 82 E HA -0.188 4.162 4.350 -0.000 0.000 0.195 82 E C 2.078 178.773 176.600 0.158 0.000 0.992 82 E CA 0.865 57.336 56.400 0.118 0.000 0.804 82 E CB -0.143 29.617 29.700 0.100 0.000 0.741 82 E HN 0.366 nan 8.360 nan 0.000 0.458 83 W N 0.384 121.742 121.300 0.095 0.000 2.378 83 W HA -0.203 4.457 4.660 0.000 0.000 0.313 83 W C 2.093 178.733 176.519 0.203 0.000 1.197 83 W CA 1.573 59.028 57.345 0.185 0.000 1.304 83 W CB -0.342 29.203 29.460 0.142 0.000 1.148 83 W HN -0.110 nan 8.180 nan 0.000 0.494 84 V N 1.468 121.708 119.914 0.544 0.000 2.252 84 V HA -0.385 3.735 4.120 -0.000 0.000 0.249 84 V C 2.481 178.688 176.094 0.188 0.000 1.056 84 V CA 2.409 64.961 62.300 0.420 0.000 1.022 84 V CB -1.968 30.042 31.823 0.312 0.000 0.641 84 V HN 0.361 nan 8.190 nan 0.000 0.445 85 A N -0.397 122.493 122.820 0.117 0.000 1.892 85 A HA -0.302 4.018 4.320 -0.000 0.000 0.218 85 A C 2.205 179.741 177.584 -0.079 0.000 1.188 85 A CA 2.308 54.363 52.037 0.029 0.000 0.631 85 A CB -0.549 18.464 19.000 0.021 0.000 0.822 85 A HN 0.669 nan 8.150 nan 0.000 0.447 86 E N -1.716 118.367 120.200 -0.196 0.000 2.158 86 E HA -0.107 4.243 4.350 -0.000 0.000 0.191 86 E C 1.685 177.948 176.600 -0.561 0.000 0.982 86 E CA 1.009 57.168 56.400 -0.402 0.000 0.823 86 E CB -0.141 29.231 29.700 -0.546 0.000 0.766 86 E HN 0.778 nan 8.360 nan 0.000 0.468 87 H N -0.561 118.245 119.070 -0.440 0.000 2.639 87 H HA 0.188 4.744 4.556 -0.000 0.000 0.267 87 H C 0.621 175.835 175.328 -0.190 0.000 0.958 87 H CA 0.520 56.285 56.048 -0.472 0.000 1.221 87 H CB 0.766 29.860 29.762 -1.113 0.000 1.446 87 H HN -0.020 nan 8.280 nan 0.000 0.512 88 T N 0.710 115.292 114.554 0.048 0.000 2.923 88 T HA 0.107 4.457 4.350 -0.000 0.000 0.281 88 T C 0.594 175.347 174.700 0.089 0.000 0.995 88 T CA -0.632 61.573 62.100 0.174 0.000 0.985 88 T CB 1.443 70.518 68.868 0.346 0.000 1.114 88 T HN 0.036 nan 8.240 nan 0.000 0.548 89 D N -0.114 120.329 120.400 0.072 0.000 2.319 89 D HA 0.169 4.809 4.640 -0.000 0.000 0.230 89 D C -0.357 175.588 176.300 -0.592 0.000 1.094 89 D CA 0.548 54.398 54.000 -0.250 0.000 0.856 89 D CB -0.063 40.526 40.800 -0.352 0.000 0.915 89 D HN 0.398 nan 8.370 nan 0.000 0.517 90 Y N -0.272 120.059 120.300 0.052 0.000 2.675 90 Y HA 0.265 4.815 4.550 -0.000 0.000 0.328 90 Y C 1.357 177.282 175.900 0.042 0.000 1.092 90 Y CA -1.074 57.059 58.100 0.056 0.000 1.190 90 Y CB 0.961 39.471 38.460 0.083 0.000 1.350 90 Y HN -0.342 nan 8.280 nan 0.000 0.525 91 D N -0.524 119.990 120.400 0.189 0.000 2.262 91 D HA 0.029 4.669 4.640 -0.000 0.000 0.212 91 D C -0.240 176.131 176.300 0.118 0.000 0.964 91 D CA 1.273 55.337 54.000 0.106 0.000 0.875 91 D CB 0.233 41.075 40.800 0.070 0.000 0.996 91 D HN 0.664 nan 8.370 nan 0.000 0.497 92 D N -1.400 119.089 120.400 0.148 0.000 2.768 92 D HA 0.096 4.736 4.640 -0.000 0.000 0.327 92 D C 1.122 177.498 176.300 0.127 0.000 1.302 92 D CA -0.625 53.450 54.000 0.126 0.000 0.897 92 D CB 0.546 41.398 40.800 0.086 0.000 1.420 92 D HN -0.149 nan 8.370 nan 0.000 0.494 93 I N 0.330 120.960 120.570 0.099 0.000 2.194 93 I HA -0.291 3.879 4.170 -0.000 0.000 0.246 93 I C 2.217 178.364 176.117 0.051 0.000 1.093 93 I CA 1.587 62.930 61.300 0.070 0.000 1.355 93 I CB -0.339 37.693 38.000 0.052 0.000 1.046 93 I HN 0.289 nan 8.210 nan 0.000 0.413 94 S N 0.702 116.439 115.700 0.061 0.000 2.382 94 S HA -0.133 4.337 4.470 -0.000 0.000 0.228 94 S C 2.113 176.771 174.600 0.095 0.000 1.027 94 S CA 1.338 59.578 58.200 0.067 0.000 0.991 94 S CB -0.703 62.531 63.200 0.056 0.000 0.823 94 S HN 0.666 nan 8.310 nan 0.000 0.469 95 G N 1.669 110.535 108.800 0.110 0.000 2.421 95 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.216 95 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.216 95 G C 1.379 176.254 174.900 -0.041 0.000 1.171 95 G CA 0.844 46.052 45.100 0.181 0.000 0.775 95 G HN 0.407 nan 8.290 nan 0.000 0.543 96 L N 1.467 122.576 121.223 -0.191 0.000 1.994 96 L HA 0.157 4.497 4.340 -0.000 0.000 0.208 96 L C 3.129 179.835 176.870 -0.274 0.000 1.071 96 L CA 2.215 56.767 54.840 -0.480 0.000 0.745 96 L CB -0.956 40.992 42.059 -0.186 0.000 0.892 96 L HN 0.248 nan 8.230 nan 0.000 0.431 97 A N -0.814 121.949 122.820 -0.096 0.000 1.892 97 A HA -0.329 3.991 4.320 -0.000 0.000 0.218 97 A C 2.336 179.897 177.584 -0.039 0.000 1.188 97 A CA 2.220 54.227 52.037 -0.049 0.000 0.631 97 A CB -1.386 17.618 19.000 0.006 0.000 0.822 97 A HN 0.571 nan 8.150 nan 0.000 0.447 98 F N 0.873 120.769 119.950 -0.090 0.000 2.126 98 F HA -0.096 4.431 4.527 -0.000 0.000 0.299 98 F C 2.504 178.264 175.800 -0.066 0.000 1.096 98 F CA 1.360 59.329 58.000 -0.052 0.000 1.255 98 F CB -0.388 38.607 39.000 -0.009 0.000 0.997 98 F HN 0.249 nan 8.300 nan 0.000 0.479 99 A N 0.455 123.215 122.820 -0.100 0.000 1.930 99 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 99 A C 2.271 179.733 177.584 -0.203 0.000 1.175 99 A CA 1.665 53.615 52.037 -0.145 0.000 0.627 99 A CB -1.090 17.764 19.000 -0.243 0.000 0.815 99 A HN 0.498 nan 8.150 nan 0.000 0.443 100 L N -0.782 120.314 121.223 -0.211 0.000 1.976 100 L HA -0.187 4.153 4.340 -0.000 0.000 0.209 100 L C 2.598 179.361 176.870 -0.178 0.000 1.071 100 L CA 1.337 56.079 54.840 -0.163 0.000 0.746 100 L CB -0.583 41.394 42.059 -0.136 0.000 0.890 100 L HN 0.359 nan 8.230 nan 0.000 0.432 101 L N -0.388 120.707 121.223 -0.214 0.000 2.079 101 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 101 L C 2.594 179.302 176.870 -0.270 0.000 1.081 101 L CA 1.585 56.292 54.840 -0.220 0.000 0.752 101 L CB -0.527 41.403 42.059 -0.215 0.000 0.896 101 L HN 0.390 nan 8.230 nan 0.000 0.433 102 S N -1.382 114.079 115.700 -0.398 0.000 2.607 102 S HA -0.041 4.429 4.470 -0.000 0.000 0.224 102 S C 0.592 175.081 174.600 -0.186 0.000 0.969 102 S CA -0.015 57.974 58.200 -0.351 0.000 0.927 102 S CB -0.249 62.621 63.200 -0.550 0.000 0.772 102 S HN 0.475 nan 8.310 nan 0.000 0.533 103 E N -0.070 120.035 120.200 -0.159 0.000 2.389 103 E HA -0.225 4.125 4.350 -0.000 0.000 0.243 103 E C 0.360 176.934 176.600 -0.044 0.000 1.154 103 E CA 0.663 57.007 56.400 -0.094 0.000 0.723 103 E CB -1.312 28.338 29.700 -0.083 0.000 1.261 103 E HN 0.553 nan 8.360 nan 0.000 0.390 104 E N -0.284 119.899 120.200 -0.028 0.000 2.415 104 E HA 0.115 4.465 4.350 -0.000 0.000 0.197 104 E C 0.434 177.078 176.600 0.073 0.000 1.007 104 E CA 1.032 57.456 56.400 0.040 0.000 0.890 104 E CB 0.806 30.562 29.700 0.092 0.000 0.891 104 E HN 0.223 nan 8.360 nan 0.000 0.496 105 T N -1.834 112.747 114.554 0.046 0.000 2.731 105 T HA 0.527 4.877 4.350 -0.000 0.000 0.300 105 T C -1.364 173.347 174.700 0.018 0.000 1.283 105 T CA -0.179 61.961 62.100 0.067 0.000 1.005 105 T CB 1.041 69.999 68.868 0.149 0.000 1.420 105 T HN 0.081 nan 8.240 nan 0.000 0.503 106 T N -0.030 114.546 114.554 0.036 0.000 2.901 106 T HA 0.568 4.918 4.350 -0.000 0.000 0.293 106 T C 1.315 176.032 174.700 0.029 0.000 1.084 106 T CA -0.886 61.223 62.100 0.014 0.000 1.008 106 T CB 1.012 69.895 68.868 0.025 0.000 1.170 106 T HN 0.429 nan 8.240 nan 0.000 0.509 107 L N 0.041 121.270 121.223 0.011 0.000 2.131 107 L HA -0.017 4.323 4.340 -0.000 0.000 0.210 107 L C 3.139 180.040 176.870 0.051 0.000 1.092 107 L CA 1.123 55.976 54.840 0.022 0.000 0.759 107 L CB -0.450 41.605 42.059 -0.007 0.000 0.903 107 L HN 0.675 nan 8.230 nan 0.000 0.435 108 R N -0.039 120.490 120.500 0.049 0.000 2.066 108 R HA -0.149 4.191 4.340 -0.000 0.000 0.232 108 R C 2.178 178.525 176.300 0.079 0.000 1.131 108 R CA 1.273 57.409 56.100 0.060 0.000 0.955 108 R CB -0.225 30.108 30.300 0.054 0.000 0.851 108 R HN 0.384 nan 8.270 nan 0.000 0.432 109 E N 0.211 120.459 120.200 0.079 0.000 2.171 109 E HA -0.196 4.154 4.350 -0.000 0.000 0.197 109 E C 1.300 177.973 176.600 0.121 0.000 0.997 109 E CA 0.961 57.416 56.400 0.092 0.000 0.810 109 E CB 0.187 29.943 29.700 0.093 0.000 0.738 109 E HN 0.258 nan 8.360 nan 0.000 0.467 110 Q N -0.959 118.927 119.800 0.144 0.000 2.246 110 Q HA 0.124 4.464 4.340 -0.000 0.000 0.202 110 Q C 0.801 176.940 176.000 0.233 0.000 0.883 110 Q CA 0.541 56.463 55.803 0.199 0.000 0.952 110 Q CB 1.174 30.052 28.738 0.234 0.000 1.078 110 Q HN 0.359 nan 8.270 nan 0.000 0.493 111 G N 1.082 109.990 108.800 0.179 0.000 2.176 111 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.252 111 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.252 111 G C -0.179 174.850 174.900 0.214 0.000 1.024 111 G CA 0.147 45.365 45.100 0.197 0.000 0.755 111 G HN 0.296 nan 8.290 nan 0.000 0.507 112 L N 0.221 121.520 121.223 0.126 0.000 2.334 112 L HA 0.687 5.027 4.340 -0.000 0.000 0.273 112 L C 1.080 177.948 176.870 -0.004 0.000 1.013 112 L CA -0.835 54.012 54.840 0.013 0.000 0.816 112 L CB 1.948 43.993 42.059 -0.024 0.000 1.278 112 L HN 0.198 nan 8.230 nan 0.000 0.431 113 S N 1.759 117.432 115.700 -0.044 0.000 2.549 113 S HA 0.124 4.594 4.470 -0.000 0.000 0.286 113 S C -1.672 172.916 174.600 -0.019 0.000 1.314 113 S CA -0.847 57.339 58.200 -0.024 0.000 1.062 113 S CB 0.757 63.931 63.200 -0.044 0.000 0.865 113 S HN 0.390 nan 8.310 nan 0.000 0.498 114 P HA 0.050 nan 4.420 nan 0.000 0.228 114 P C -0.170 177.126 177.300 -0.006 0.000 1.151 114 P CA 0.819 63.923 63.100 0.007 0.000 0.770 114 P CB 0.024 31.744 31.700 0.033 0.000 0.786 115 T N 0.215 114.761 114.554 -0.013 0.000 2.859 115 T HA 0.494 4.844 4.350 -0.000 0.000 0.281 115 T C -0.186 174.455 174.700 -0.099 0.000 1.005 115 T CA -0.553 61.524 62.100 -0.038 0.000 1.025 115 T CB 1.208 70.073 68.868 -0.005 0.000 0.977 115 T HN -0.189 nan 8.240 nan 0.000 0.458 116 L N 3.214 124.372 121.223 -0.110 0.000 2.295 116 L HA 0.444 4.784 4.340 -0.000 0.000 0.281 116 L C 0.532 177.292 176.870 -0.183 0.000 1.018 116 L CA -0.716 54.051 54.840 -0.121 0.000 0.841 116 L CB 0.813 42.827 42.059 -0.074 0.000 1.218 116 L HN 0.432 nan 8.230 nan 0.000 0.424 117 R N 4.555 124.897 120.500 -0.263 0.000 2.441 117 R HA 0.326 4.666 4.340 -0.000 0.000 0.300 117 R C -0.345 175.897 176.300 -0.097 0.000 1.284 117 R CA -0.249 55.645 56.100 -0.344 0.000 1.069 117 R CB -0.016 30.066 30.300 -0.362 0.000 1.087 117 R HN 0.535 nan 8.270 nan 0.000 0.519 118 L N 1.232 122.444 121.223 -0.018 0.000 2.476 118 L HA 0.212 4.552 4.340 -0.000 0.000 0.255 118 L C 0.755 177.688 176.870 0.105 0.000 1.218 118 L CA -0.445 54.425 54.840 0.051 0.000 0.819 118 L CB 0.148 42.242 42.059 0.060 0.000 1.119 118 L HN 0.512 nan 8.230 nan 0.000 0.485 119 H N 0.245 119.324 119.070 0.014 0.000 2.525 119 H HA 0.347 4.903 4.556 -0.000 0.000 0.340 119 H C -2.423 172.920 175.328 0.025 0.000 1.168 119 H CA -1.812 54.246 56.048 0.016 0.000 1.247 119 H CB 1.800 31.564 29.762 0.002 0.000 1.568 119 H HN 0.257 nan 8.280 nan 0.000 0.536 120 P HA -0.008 nan 4.420 nan 0.000 0.266 120 P C -2.596 174.803 177.300 0.165 0.000 1.193 120 P CA -0.745 62.344 63.100 -0.017 0.000 0.770 120 P CB 0.098 31.703 31.700 -0.158 0.000 0.836 121 P HA 0.066 nan 4.420 nan 0.000 0.271 121 P C -0.510 176.832 177.300 0.069 0.000 1.233 121 P CA 0.236 63.392 63.100 0.093 0.000 0.764 121 P CB 0.505 32.258 31.700 0.087 0.000 0.825 122 R N 2.652 123.197 120.500 0.076 0.000 2.421 122 R HA 0.329 4.669 4.340 -0.000 0.000 0.305 122 R C 1.522 177.837 176.300 0.025 0.000 1.039 122 R CA 0.757 56.886 56.100 0.048 0.000 1.003 122 R CB -0.460 29.851 30.300 0.019 0.000 0.959 122 R HN 0.822 nan 8.270 nan 0.000 0.427 123 G N 1.565 110.373 108.800 0.013 0.000 2.176 123 G HA2 -0.206 3.753 3.960 -0.000 0.000 0.253 123 G HA3 -0.206 3.753 3.960 -0.000 0.000 0.253 123 G C 0.544 175.439 174.900 -0.007 0.000 0.979 123 G CA -0.098 45.005 45.100 0.005 0.000 0.641 123 G HN 1.217 nan 8.290 nan 0.000 0.530 124 G N -0.420 108.364 108.800 -0.026 0.000 2.819 124 G HA2 0.201 4.161 3.960 -0.000 0.000 0.682 124 G HA3 0.201 4.161 3.960 -0.000 0.000 0.682 124 G C 0.045 174.927 174.900 -0.030 0.000 1.481 124 G CA 0.494 45.537 45.100 -0.094 0.000 0.904 124 G HN 2.092 nan 8.290 nan 0.000 0.563 125 H N -0.625 118.467 119.070 0.037 0.000 2.437 125 H HA 0.545 5.101 4.556 -0.000 0.000 0.338 125 H C 0.129 175.480 175.328 0.038 0.000 1.495 125 H CA -0.077 55.996 56.048 0.042 0.000 1.453 125 H CB 1.124 30.916 29.762 0.049 0.000 1.707 125 H HN 0.339 nan 8.280 nan 0.000 0.655 126 D N -0.468 120.103 120.400 0.284 0.000 2.336 126 D HA 0.188 4.828 4.640 -0.000 0.000 0.229 126 D C 0.651 177.054 176.300 0.172 0.000 1.061 126 D CA 1.112 55.211 54.000 0.165 0.000 0.875 126 D CB -0.021 40.825 40.800 0.076 0.000 0.904 126 D HN 0.827 nan 8.370 nan 0.000 0.525 127 G N 0.152 109.131 108.800 0.297 0.000 3.069 127 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.686 127 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.686 127 G C 0.155 175.019 174.900 -0.062 0.000 1.161 127 G CA -0.389 44.810 45.100 0.166 0.000 0.804 127 G HN 0.240 nan 8.290 nan 0.000 0.608 128 V N -1.349 118.532 119.914 -0.055 0.000 3.189 128 V HA 0.528 4.648 4.120 -0.000 0.000 0.366 128 V C 1.140 177.152 176.094 -0.137 0.000 1.313 128 V CA 0.688 62.910 62.300 -0.130 0.000 1.302 128 V CB -0.151 31.624 31.823 -0.080 0.000 1.260 128 V HN 0.678 nan 8.190 nan 0.000 0.484 129 K N -0.595 119.689 120.400 -0.194 0.000 2.481 129 K HA 0.355 4.675 4.320 -0.000 0.000 0.210 129 K C -0.249 175.970 176.600 -0.635 0.000 1.161 129 K CA -0.180 55.873 56.287 -0.390 0.000 1.023 129 K CB 0.666 32.902 32.500 -0.440 0.000 0.971 129 K HN 0.570 nan 8.250 nan 0.000 0.577 130 H N 0.102 119.134 119.070 -0.065 0.000 2.895 130 H HA 0.291 4.847 4.556 -0.000 0.000 0.373 130 H C -2.712 172.564 175.328 -0.086 0.000 1.174 130 H CA -2.058 53.949 56.048 -0.068 0.000 1.144 130 H CB 2.011 31.742 29.762 -0.052 0.000 1.793 130 H HN -0.122 nan 8.280 nan 0.000 0.551 131 P HA 0.049 nan 4.420 nan 0.000 0.277 131 P C 0.951 178.202 177.300 -0.081 0.000 1.271 131 P CA -0.404 62.672 63.100 -0.040 0.000 0.795 131 P CB 1.533 33.208 31.700 -0.041 0.000 1.101 132 V N 0.802 120.609 119.914 -0.178 0.000 2.332 132 V HA -0.240 3.880 4.120 -0.000 0.000 0.248 132 V C 2.461 178.458 176.094 -0.161 0.000 1.055 132 V CA 2.062 64.213 62.300 -0.249 0.000 1.038 132 V CB -1.380 30.176 31.823 -0.446 0.000 0.651 132 V HN 0.590 nan 8.190 nan 0.000 0.450 133 K N -0.100 120.223 120.400 -0.129 0.000 2.280 133 K HA -0.150 4.170 4.320 -0.000 0.000 0.202 133 K C 1.607 178.156 176.600 -0.086 0.000 1.047 133 K CA 1.248 57.478 56.287 -0.096 0.000 0.942 133 K CB -0.110 32.344 32.500 -0.077 0.000 0.739 133 K HN 0.576 nan 8.250 nan 0.000 0.457 134 E N -0.602 119.548 120.200 -0.083 0.000 2.465 134 E HA 0.067 4.417 4.350 -0.000 0.000 0.195 134 E C 0.521 177.050 176.600 -0.119 0.000 1.028 134 E CA 0.088 56.421 56.400 -0.111 0.000 0.899 134 E CB 0.786 30.411 29.700 -0.125 0.000 1.032 134 E HN 0.447 nan 8.360 nan 0.000 0.468 135 G N 0.991 109.741 108.800 -0.084 0.000 2.176 135 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.253 135 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.253 135 G C 0.574 175.462 174.900 -0.021 0.000 0.979 135 G CA -0.148 44.915 45.100 -0.061 0.000 0.641 135 G HN 0.486 nan 8.290 nan 0.000 0.530 136 G N -1.204 107.597 108.800 0.001 0.000 2.543 136 G HA2 0.500 4.460 3.960 -0.000 0.000 0.290 136 G HA3 0.500 4.460 3.960 -0.000 0.000 0.290 136 G C 0.463 175.339 174.900 -0.039 0.000 1.310 136 G CA 0.572 45.693 45.100 0.034 0.000 1.025 136 G HN 0.395 nan 8.290 nan 0.000 0.502 137 Q N -1.463 118.309 119.800 -0.046 0.000 2.219 137 Q HA 0.322 4.662 4.340 -0.000 0.000 0.209 137 Q C 0.424 176.453 176.000 0.049 0.000 0.854 137 Q CA -0.082 55.711 55.803 -0.016 0.000 0.960 137 Q CB -0.039 28.643 28.738 -0.092 0.000 1.116 137 Q HN 0.416 nan 8.270 nan 0.000 0.500 138 L N -0.260 120.950 121.223 -0.022 0.000 2.399 138 L HA 0.653 4.993 4.340 -0.000 0.000 0.266 138 L C 0.920 177.804 176.870 0.024 0.000 1.114 138 L CA 0.033 54.875 54.840 0.003 0.000 0.804 138 L CB 0.974 42.989 42.059 -0.074 0.000 1.146 138 L HN 0.338 nan 8.230 nan 0.000 0.451 139 G N 1.666 110.520 108.800 0.090 0.000 2.632 139 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.224 139 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.224 139 G C -0.544 174.206 174.900 -0.250 0.000 1.341 139 G CA -0.382 44.759 45.100 0.069 0.000 0.880 139 G HN 0.731 nan 8.290 nan 0.000 0.566 140 K N 0.578 120.614 120.400 -0.608 0.000 2.401 140 K HA 0.402 4.722 4.320 -0.000 0.000 0.278 140 K C 0.312 176.662 176.600 -0.416 0.000 1.018 140 K CA -0.017 55.639 56.287 -1.051 0.000 0.981 140 K CB 0.034 32.132 32.500 -0.669 0.000 0.933 140 K HN 0.616 nan 8.250 nan 0.000 0.477 141 H N 1.302 120.027 119.070 -0.574 0.000 2.797 141 H HA 0.152 4.708 4.556 -0.000 0.000 0.362 141 H C -0.700 174.502 175.328 -0.210 0.000 1.183 141 H CA -1.142 54.725 56.048 -0.302 0.000 1.197 141 H CB 1.648 31.268 29.762 -0.235 0.000 1.835 141 H HN 0.643 nan 8.280 nan 0.000 0.567 142 D N -0.158 120.237 120.400 -0.009 0.000 2.377 142 D HA 0.035 4.675 4.640 -0.000 0.000 0.245 142 D C 0.910 177.219 176.300 0.015 0.000 1.196 142 D CA 0.047 54.040 54.000 -0.012 0.000 0.962 142 D CB 1.387 42.176 40.800 -0.018 0.000 1.127 142 D HN 0.435 nan 8.370 nan 0.000 0.471 143 T N 0.221 114.785 114.554 0.017 0.000 2.867 143 T HA -0.143 4.207 4.350 -0.000 0.000 0.268 143 T C 1.570 176.282 174.700 0.020 0.000 1.057 143 T CA 1.034 63.148 62.100 0.023 0.000 1.136 143 T CB 0.022 68.906 68.868 0.026 0.000 0.874 143 T HN 0.435 nan 8.240 nan 0.000 0.466 144 E N 0.232 120.442 120.200 0.017 0.000 2.107 144 E HA -0.056 4.293 4.350 -0.000 0.000 0.191 144 E C 2.435 179.052 176.600 0.028 0.000 0.982 144 E CA 0.875 57.285 56.400 0.017 0.000 0.809 144 E CB -0.299 29.407 29.700 0.010 0.000 0.756 144 E HN 0.501 nan 8.360 nan 0.000 0.459 145 G N 1.736 110.561 108.800 0.041 0.000 2.418 145 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.217 145 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.217 145 G C 1.579 176.561 174.900 0.136 0.000 1.158 145 G CA 0.388 45.544 45.100 0.093 0.000 0.771 145 G HN 0.213 nan 8.290 nan 0.000 0.545 146 I N 1.453 122.065 120.570 0.069 0.000 2.252 146 I HA -0.080 4.090 4.170 -0.000 0.000 0.245 146 I C 2.177 178.282 176.117 -0.020 0.000 1.102 146 I CA 1.230 62.502 61.300 -0.046 0.000 1.385 146 I CB -0.625 37.329 38.000 -0.076 0.000 1.064 146 I HN 0.095 nan 8.210 nan 0.000 0.414 147 D N 0.960 121.363 120.400 0.005 0.000 2.104 147 D HA -0.187 4.453 4.640 -0.000 0.000 0.194 147 D C 1.730 178.038 176.300 0.012 0.000 0.994 147 D CA 1.278 55.281 54.000 0.006 0.000 0.830 147 D CB -0.306 40.501 40.800 0.011 0.000 0.959 147 D HN 0.327 nan 8.370 nan 0.000 0.452 148 D N 0.108 120.522 120.400 0.024 0.000 2.149 148 D HA -0.136 4.504 4.640 -0.000 0.000 0.198 148 D C 2.167 178.488 176.300 0.035 0.000 0.990 148 D CA 0.378 54.396 54.000 0.030 0.000 0.839 148 D CB -0.252 40.570 40.800 0.038 0.000 0.948 148 D HN 0.174 nan 8.370 nan 0.000 0.460 149 L N 0.524 121.768 121.223 0.035 0.000 2.007 149 L HA -0.035 4.305 4.340 -0.000 0.000 0.205 149 L C 2.281 179.164 176.870 0.021 0.000 1.073 149 L CA 1.242 56.103 54.840 0.035 0.000 0.744 149 L CB -0.640 41.419 42.059 -0.000 0.000 0.898 149 L HN -0.052 nan 8.230 nan 0.000 0.435 150 L N -0.503 120.720 121.223 -0.001 0.000 2.079 150 L HA -0.244 4.096 4.340 -0.000 0.000 0.210 150 L C 2.501 179.375 176.870 0.008 0.000 1.081 150 L CA 1.611 56.451 54.840 0.000 0.000 0.752 150 L CB -0.586 41.466 42.059 -0.011 0.000 0.896 150 L HN 0.386 nan 8.230 nan 0.000 0.433 151 E N -0.190 120.014 120.200 0.007 0.000 2.150 151 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 151 E C 2.232 178.835 176.600 0.005 0.000 0.985 151 E CA 0.950 57.352 56.400 0.003 0.000 0.814 151 E CB -0.115 29.587 29.700 0.003 0.000 0.752 151 E HN 0.500 nan 8.360 nan 0.000 0.466 152 A N 0.564 123.395 122.820 0.019 0.000 2.066 152 A HA -0.039 4.281 4.320 -0.000 0.000 0.218 152 A C 1.780 179.390 177.584 0.043 0.000 1.157 152 A CA 0.822 52.875 52.037 0.028 0.000 0.670 152 A CB -0.091 18.935 19.000 0.043 0.000 0.804 152 A HN 0.129 nan 8.150 nan 0.000 0.453 153 M N 0.472 120.103 119.600 0.050 0.000 2.673 153 M HA 0.142 4.622 4.480 -0.000 0.000 0.334 153 M C 0.732 177.064 176.300 0.053 0.000 1.211 153 M CA -0.301 55.050 55.300 0.085 0.000 0.962 153 M CB 0.054 32.707 32.600 0.088 0.000 1.343 153 M HN 0.472 nan 8.290 nan 0.000 0.511 154 R N 0.000 120.502 120.500 0.003 0.000 2.786 154 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 154 R CA 0.000 56.088 56.100 -0.021 0.000 0.921 154 R CB 0.000 30.279 30.300 -0.036 0.000 0.687 154 R HN 0.000 nan 8.270 nan 0.000 0.535