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 3mju_1_B DATA FIRST_RESID 1 DATA SEQUENCE VHWSAEEKQL ITSIWGKVNV ADCGAEALAR LLIVYPWTQR FFSSFGNLSS DATA SEQUENCE ATAISGNPNV KAHGKKVLTS FGDAVKNLDN IKGTFAQLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGDIL VIILAAHFGK DFTPECQAAW QKLVRVVAHA LARKYH 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.061 176.094 -0.054 0.000 1.182 1 V CA 0.000 62.260 62.300 -0.067 0.000 1.235 1 V CB 0.000 31.826 31.823 0.006 0.000 1.184 2 H N -0.652 118.265 119.070 -0.255 0.000 2.492 2 H HA 0.590 5.145 4.556 -0.002 0.000 0.345 2 H C -1.683 173.438 175.328 -0.344 0.000 1.136 2 H CA -0.508 55.434 56.048 -0.175 0.000 1.202 2 H CB 1.398 31.090 29.762 -0.116 0.000 1.524 2 H HN 0.246 nan 8.280 nan 0.000 0.506 3 W N 4.895 125.952 121.300 -0.405 0.000 2.413 3 W HA 0.258 4.917 4.660 -0.003 0.000 0.308 3 W C -0.222 176.161 176.519 -0.227 0.000 0.997 3 W CA -0.798 56.417 57.345 -0.218 0.000 1.447 3 W CB 1.269 30.622 29.460 -0.178 0.000 1.263 3 W HN 0.690 nan 8.180 nan 0.000 0.416 4 S N 1.502 117.303 115.700 0.168 0.000 2.563 4 S HA 0.258 4.727 4.470 -0.002 0.000 0.284 4 S C 1.330 176.008 174.600 0.130 0.000 1.331 4 S CA 0.189 58.489 58.200 0.166 0.000 1.047 4 S CB 1.508 64.800 63.200 0.153 0.000 0.859 4 S HN 0.637 nan 8.310 nan 0.000 0.514 5 A N 2.077 124.950 122.820 0.088 0.000 1.869 5 A HA -0.198 4.120 4.320 -0.002 0.000 0.218 5 A C 2.135 179.748 177.584 0.048 0.000 1.203 5 A CA 1.915 53.985 52.037 0.054 0.000 0.638 5 A CB -1.360 17.666 19.000 0.043 0.000 0.831 5 A HN 1.006 nan 8.150 nan 0.000 0.450 6 E N -0.583 119.648 120.200 0.053 0.000 2.265 6 E HA -0.201 4.147 4.350 -0.002 0.000 0.196 6 E C 1.912 178.541 176.600 0.049 0.000 0.996 6 E CA 1.072 57.498 56.400 0.044 0.000 0.832 6 E CB -0.071 29.655 29.700 0.042 0.000 0.756 6 E HN 0.775 nan 8.360 nan 0.000 0.491 7 E N 0.438 120.689 120.200 0.086 0.000 2.017 7 E HA -0.195 4.154 4.350 -0.002 0.000 0.193 7 E C 2.067 178.659 176.600 -0.013 0.000 0.997 7 E CA 1.333 57.802 56.400 0.115 0.000 0.804 7 E CB 0.079 29.977 29.700 0.330 0.000 0.757 7 E HN 0.132 nan 8.360 nan 0.000 0.448 8 K N 0.647 121.013 120.400 -0.057 0.000 2.034 8 K HA -0.297 4.022 4.320 -0.002 0.000 0.214 8 K C 2.392 178.907 176.600 -0.141 0.000 1.051 8 K CA 2.056 58.213 56.287 -0.216 0.000 0.931 8 K CB -0.372 32.014 32.500 -0.190 0.000 0.715 8 K HN 0.261 nan 8.250 nan 0.000 0.446 9 Q N 0.733 120.498 119.800 -0.058 0.000 2.234 9 Q HA -0.170 4.169 4.340 -0.002 0.000 0.206 9 Q C 1.920 177.924 176.000 0.007 0.000 0.980 9 Q CA 1.333 57.126 55.803 -0.017 0.000 0.869 9 Q CB -0.122 28.619 28.738 0.005 0.000 0.912 9 Q HN 0.174 nan 8.270 nan 0.000 0.436 10 L N 0.945 122.168 121.223 -0.001 0.000 2.202 10 L HA 0.144 4.483 4.340 -0.002 0.000 0.205 10 L C 2.125 179.033 176.870 0.063 0.000 1.083 10 L CA 0.917 55.784 54.840 0.045 0.000 0.790 10 L CB -0.100 41.991 42.059 0.054 0.000 0.942 10 L HN 0.543 nan 8.230 nan 0.000 0.452 11 I N -4.367 116.132 120.570 -0.119 0.000 3.111 11 I HA -0.037 4.132 4.170 -0.002 0.000 0.272 11 I C 1.288 177.444 176.117 0.066 0.000 1.268 11 I CA 1.272 62.383 61.300 -0.315 0.000 1.467 11 I CB -0.473 36.950 38.000 -0.962 0.000 1.087 11 I HN 0.041 nan 8.210 nan 0.000 0.467 12 T N 0.077 114.679 114.554 0.080 0.000 3.056 12 T HA 0.017 4.365 4.350 -0.002 0.000 0.241 12 T C 1.861 176.691 174.700 0.217 0.000 1.006 12 T CA 0.966 63.188 62.100 0.205 0.000 1.115 12 T CB -0.113 68.807 68.868 0.087 0.000 0.939 12 T HN 0.561 nan 8.240 nan 0.000 0.462 13 S N 1.093 116.878 115.700 0.142 0.000 2.571 13 S HA 0.065 4.534 4.470 -0.002 0.000 0.245 13 S C 1.569 176.249 174.600 0.133 0.000 0.976 13 S CA 0.472 58.746 58.200 0.123 0.000 0.954 13 S CB -0.547 62.709 63.200 0.092 0.000 0.756 13 S HN 0.584 nan 8.310 nan 0.000 0.535 14 I N -1.351 119.323 120.570 0.173 0.000 4.592 14 I HA 0.272 4.441 4.170 -0.002 0.000 0.329 14 I C 1.634 177.814 176.117 0.104 0.000 1.309 14 I CA -0.508 60.808 61.300 0.026 0.000 1.243 14 I CB 0.194 38.181 38.000 -0.023 0.000 1.241 14 I HN 0.446 nan 8.210 nan 0.000 0.434 15 W N 1.994 123.409 121.300 0.192 0.000 2.381 15 W HA -0.074 4.584 4.660 -0.002 0.000 0.321 15 W C 1.794 178.413 176.519 0.166 0.000 1.196 15 W CA 1.713 59.196 57.345 0.231 0.000 1.304 15 W CB -0.575 29.042 29.460 0.263 0.000 1.166 15 W HN 0.199 nan 8.180 nan 0.000 0.473 16 G N 0.975 109.768 108.800 -0.011 0.000 2.527 16 G HA2 -0.267 3.691 3.960 -0.002 0.000 0.219 16 G HA3 -0.267 3.691 3.960 -0.002 0.000 0.219 16 G C 1.400 176.232 174.900 -0.114 0.000 1.117 16 G CA 0.553 45.575 45.100 -0.130 0.000 0.759 16 G HN 0.317 nan 8.290 nan 0.000 0.556 17 K N -0.171 120.232 120.400 0.005 0.000 2.417 17 K HA 0.216 4.534 4.320 -0.002 0.000 0.196 17 K C 0.012 176.760 176.600 0.247 0.000 1.023 17 K CA -0.310 56.075 56.287 0.165 0.000 1.122 17 K CB 0.920 33.674 32.500 0.424 0.000 0.850 17 K HN 0.118 nan 8.250 nan 0.000 0.521 18 V N 2.515 122.395 119.914 -0.057 0.000 2.461 18 V HA 0.002 4.121 4.120 -0.002 0.000 0.275 18 V C 0.285 176.229 176.094 -0.250 0.000 1.047 18 V CA -0.535 61.674 62.300 -0.152 0.000 0.955 18 V CB 1.024 32.502 31.823 -0.575 0.000 0.988 18 V HN 0.298 nan 8.190 nan 0.000 0.471 19 N N 4.452 123.038 118.700 -0.189 0.000 2.663 19 N HA 0.080 4.818 4.740 -0.002 0.000 0.250 19 N C 1.053 176.461 175.510 -0.170 0.000 1.129 19 N CA -0.454 52.485 53.050 -0.185 0.000 0.995 19 N CB 1.034 39.406 38.487 -0.192 0.000 1.324 19 N HN 0.526 nan 8.380 nan 0.000 0.512 20 V N 3.021 122.850 119.914 -0.143 0.000 2.527 20 V HA -0.316 3.802 4.120 -0.002 0.000 0.255 20 V C 2.356 178.441 176.094 -0.016 0.000 1.081 20 V CA 2.192 64.463 62.300 -0.048 0.000 1.092 20 V CB -1.087 30.755 31.823 0.031 0.000 0.673 20 V HN 0.721 nan 8.190 nan 0.000 0.470 21 A N -0.191 122.604 122.820 -0.041 0.000 1.832 21 A HA -0.206 4.113 4.320 -0.002 0.000 0.214 21 A C 2.184 179.735 177.584 -0.055 0.000 1.204 21 A CA 1.775 53.791 52.037 -0.033 0.000 0.606 21 A CB -0.640 18.338 19.000 -0.038 0.000 0.849 21 A HN 0.503 nan 8.150 nan 0.000 0.445 22 D N -0.564 119.775 120.400 -0.101 0.000 2.149 22 D HA -0.088 4.551 4.640 -0.002 0.000 0.201 22 D C 1.634 177.848 176.300 -0.143 0.000 0.972 22 D CA 1.466 55.389 54.000 -0.129 0.000 0.835 22 D CB -0.100 40.592 40.800 -0.180 0.000 0.966 22 D HN 0.443 nan 8.370 nan 0.000 0.476 23 C N 0.412 119.610 119.300 -0.170 0.000 2.626 23 C HA 0.222 4.680 4.460 -0.002 0.000 0.266 23 C C 2.335 177.292 174.990 -0.056 0.000 1.317 23 C CA -0.302 58.629 59.018 -0.144 0.000 1.716 23 C CB -0.746 26.884 27.740 -0.182 0.000 1.819 23 C HN 0.317 nan 8.230 nan 0.000 0.578 24 G N 1.173 109.956 108.800 -0.028 0.000 2.425 24 G HA2 0.112 4.070 3.960 -0.002 0.000 0.213 24 G HA3 0.112 4.070 3.960 -0.002 0.000 0.213 24 G C 1.834 176.752 174.900 0.030 0.000 1.201 24 G CA 0.859 45.976 45.100 0.030 0.000 0.799 24 G HN 0.533 nan 8.290 nan 0.000 0.534 25 A N 0.576 123.400 122.820 0.007 0.000 1.930 25 A HA 0.042 4.361 4.320 -0.002 0.000 0.217 25 A C 2.132 179.709 177.584 -0.012 0.000 1.175 25 A CA 2.134 54.176 52.037 0.007 0.000 0.627 25 A CB -0.390 18.606 19.000 -0.006 0.000 0.815 25 A HN 0.346 nan 8.150 nan 0.000 0.443 26 E N 0.078 120.259 120.200 -0.032 0.000 2.097 26 E HA -0.148 4.200 4.350 -0.002 0.000 0.196 26 E C 2.058 178.637 176.600 -0.034 0.000 1.000 26 E CA 1.600 57.973 56.400 -0.045 0.000 0.804 26 E CB -0.358 29.299 29.700 -0.071 0.000 0.740 26 E HN 0.560 nan 8.360 nan 0.000 0.454 27 A N -0.189 122.622 122.820 -0.014 0.000 2.016 27 A HA -0.040 4.279 4.320 -0.002 0.000 0.217 27 A C 2.040 179.632 177.584 0.013 0.000 1.162 27 A CA 0.679 52.718 52.037 0.004 0.000 0.662 27 A CB -0.183 18.835 19.000 0.031 0.000 0.812 27 A HN 0.288 nan 8.150 nan 0.000 0.450 28 L N -1.056 120.172 121.223 0.009 0.000 2.200 28 L HA 0.086 4.425 4.340 -0.002 0.000 0.200 28 L C 2.842 179.661 176.870 -0.085 0.000 1.072 28 L CA 1.594 56.419 54.840 -0.025 0.000 0.787 28 L CB -1.102 40.967 42.059 0.017 0.000 0.957 28 L HN 0.395 nan 8.230 nan 0.000 0.459 29 A N -0.066 122.716 122.820 -0.063 0.000 1.948 29 A HA -0.246 4.073 4.320 -0.002 0.000 0.220 29 A C 2.311 179.843 177.584 -0.086 0.000 1.177 29 A CA 1.570 53.562 52.037 -0.075 0.000 0.636 29 A CB -0.514 18.454 19.000 -0.052 0.000 0.815 29 A HN 0.375 nan 8.150 nan 0.000 0.449 30 R N -1.540 118.916 120.500 -0.074 0.000 2.090 30 R HA -0.027 4.312 4.340 -0.002 0.000 0.228 30 R C 2.051 178.283 176.300 -0.114 0.000 1.110 30 R CA 1.329 57.377 56.100 -0.088 0.000 0.973 30 R CB -0.370 29.892 30.300 -0.062 0.000 0.869 30 R HN 0.516 nan 8.270 nan 0.000 0.440 31 L N 0.823 122.005 121.223 -0.069 0.000 2.217 31 L HA -0.041 4.298 4.340 -0.002 0.000 0.211 31 L C 1.774 178.576 176.870 -0.113 0.000 1.107 31 L CA 1.281 56.105 54.840 -0.025 0.000 0.783 31 L CB 0.041 42.116 42.059 0.026 0.000 0.919 31 L HN 0.112 nan 8.230 nan 0.000 0.442 32 L N -1.432 119.696 121.223 -0.158 0.000 2.179 32 L HA -0.090 4.248 4.340 -0.002 0.000 0.208 32 L C 2.231 179.004 176.870 -0.162 0.000 1.096 32 L CA 0.905 55.639 54.840 -0.176 0.000 0.779 32 L CB -0.260 41.678 42.059 -0.200 0.000 0.922 32 L HN 0.256 nan 8.230 nan 0.000 0.443 33 I N -0.421 120.049 120.570 -0.167 0.000 2.385 33 I HA -0.158 4.010 4.170 -0.002 0.000 0.244 33 I C 2.340 178.314 176.117 -0.238 0.000 1.089 33 I CA 0.917 62.122 61.300 -0.160 0.000 1.410 33 I CB -0.024 37.900 38.000 -0.127 0.000 1.117 33 I HN 0.076 nan 8.210 nan 0.000 0.429 34 V N -1.606 118.086 119.914 -0.371 0.000 3.217 34 V HA -0.081 4.037 4.120 -0.002 0.000 0.264 34 V C 0.010 175.513 176.094 -0.985 0.000 1.135 34 V CA 1.013 62.944 62.300 -0.615 0.000 1.142 34 V CB -0.786 30.649 31.823 -0.647 0.000 0.754 34 V HN 0.363 nan 8.190 nan 0.000 0.484 35 Y N 0.639 120.747 120.300 -0.319 0.000 2.490 35 Y HA 0.530 5.079 4.550 -0.001 0.000 0.346 35 Y C -2.278 173.104 175.900 -0.862 0.000 1.023 35 Y CA -2.886 54.736 58.100 -0.797 0.000 1.142 35 Y CB 0.914 38.793 38.460 -0.968 0.000 1.126 35 Y HN 0.193 nan 8.280 nan 0.000 0.647 36 P HA -0.051 nan 4.420 nan 0.000 0.245 36 P C 0.925 178.219 177.300 -0.010 0.000 1.212 36 P CA 0.574 63.593 63.100 -0.134 0.000 0.774 36 P CB -0.240 31.448 31.700 -0.021 0.000 0.999 37 W N 0.337 121.718 121.300 0.136 0.000 3.077 37 W HA 0.063 4.722 4.660 -0.002 0.000 0.245 37 W C 1.241 177.875 176.519 0.191 0.000 1.316 37 W CA 1.083 58.501 57.345 0.121 0.000 1.537 37 W CB -1.959 27.563 29.460 0.105 0.000 1.131 37 W HN -0.082 nan 8.180 nan 0.000 0.695 38 T N -2.272 112.126 114.554 -0.260 0.000 3.014 38 T HA -0.068 4.281 4.350 -0.002 0.000 0.263 38 T C 1.562 176.469 174.700 0.344 0.000 1.078 38 T CA 1.024 63.169 62.100 0.075 0.000 1.135 38 T CB -0.533 68.254 68.868 -0.136 0.000 0.895 38 T HN 0.366 nan 8.240 nan 0.000 0.480 39 Q N 0.484 120.393 119.800 0.181 0.000 2.443 39 Q HA -0.010 4.329 4.340 -0.002 0.000 0.213 39 Q C 2.357 178.472 176.000 0.192 0.000 0.982 39 Q CA 0.758 56.692 55.803 0.218 0.000 0.894 39 Q CB -0.286 28.503 28.738 0.083 0.000 0.947 39 Q HN 0.512 nan 8.270 nan 0.000 0.480 40 R N -0.173 120.395 120.500 0.112 0.000 2.193 40 R HA -0.113 4.226 4.340 -0.002 0.000 0.229 40 R C 0.923 177.051 176.300 -0.288 0.000 1.110 40 R CA 0.985 57.017 56.100 -0.114 0.000 0.988 40 R CB 0.091 30.249 30.300 -0.237 0.000 0.871 40 R HN 0.265 nan 8.270 nan 0.000 0.458 41 F N -1.598 118.239 119.950 -0.188 0.000 2.754 41 F HA 0.111 4.637 4.527 -0.003 0.000 0.297 41 F C 0.551 175.901 175.800 -0.751 0.000 1.122 41 F CA 0.146 57.863 58.000 -0.472 0.000 1.400 41 F CB 0.423 39.034 39.000 -0.648 0.000 1.117 41 F HN -0.089 nan 8.300 nan 0.000 0.587 42 F N -0.644 119.231 119.950 -0.126 0.000 2.772 42 F HA 0.154 4.680 4.527 -0.002 0.000 0.302 42 F C 1.888 177.625 175.800 -0.104 0.000 1.136 42 F CA -0.417 57.343 58.000 -0.400 0.000 1.322 42 F CB -0.671 37.885 39.000 -0.741 0.000 0.967 42 F HN -0.121 nan 8.300 nan 0.000 0.513 43 S N -0.791 114.951 115.700 0.069 0.000 2.419 43 S HA -0.196 4.273 4.470 -0.002 0.000 0.233 43 S C 1.937 176.627 174.600 0.149 0.000 1.016 43 S CA 1.135 59.391 58.200 0.093 0.000 0.974 43 S CB -0.721 62.496 63.200 0.028 0.000 0.786 43 S HN 0.406 nan 8.310 nan 0.000 0.492 44 S N -0.107 115.705 115.700 0.185 0.000 2.786 44 S HA 0.242 4.711 4.470 -0.002 0.000 0.223 44 S C 0.540 175.381 174.600 0.402 0.000 0.956 44 S CA -0.395 57.946 58.200 0.234 0.000 0.961 44 S CB -0.802 62.515 63.200 0.196 0.000 0.784 44 S HN 0.365 nan 8.310 nan 0.000 0.519 45 F N 1.894 121.901 119.950 0.095 0.000 2.695 45 F HA 0.472 4.997 4.527 -0.003 0.000 0.303 45 F C 1.664 177.497 175.800 0.054 0.000 1.091 45 F CA -0.262 57.793 58.000 0.092 0.000 1.300 45 F CB 0.320 39.398 39.000 0.130 0.000 1.071 45 F HN 0.525 nan 8.300 nan 0.000 0.578 46 G N 0.775 109.689 108.800 0.191 0.000 2.512 46 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.210 46 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.210 46 G C -0.248 174.711 174.900 0.099 0.000 1.295 46 G CA -0.531 44.631 45.100 0.104 0.000 0.934 46 G HN 0.305 nan 8.290 nan 0.000 0.554 47 N N 0.452 119.191 118.700 0.064 0.000 2.406 47 N HA 0.369 5.108 4.740 -0.002 0.000 0.265 47 N C 0.595 176.135 175.510 0.051 0.000 1.203 47 N CA -0.239 52.841 53.050 0.050 0.000 0.945 47 N CB -0.126 38.379 38.487 0.031 0.000 1.165 47 N HN 0.468 nan 8.380 nan 0.000 0.485 48 L N 3.261 124.516 121.223 0.052 0.000 3.168 48 L HA 0.179 4.517 4.340 -0.002 0.000 0.277 48 L C 0.388 177.271 176.870 0.021 0.000 1.308 48 L CA -0.238 54.626 54.840 0.039 0.000 0.976 48 L CB 0.549 42.639 42.059 0.052 0.000 1.383 48 L HN 0.493 nan 8.230 nan 0.000 0.572 49 S N -1.366 114.345 115.700 0.018 0.000 2.537 49 S HA 0.361 4.830 4.470 -0.002 0.000 0.246 49 S C 0.323 174.926 174.600 0.005 0.000 1.036 49 S CA -0.396 57.812 58.200 0.013 0.000 1.041 49 S CB 0.023 63.232 63.200 0.016 0.000 0.799 49 S HN 0.382 nan 8.310 nan 0.000 0.456 50 S N -0.710 114.989 115.700 -0.002 0.000 2.580 50 S HA 0.704 5.172 4.470 -0.002 0.000 0.281 50 S C 0.627 175.218 174.600 -0.016 0.000 1.129 50 S CA -0.415 57.780 58.200 -0.008 0.000 0.862 50 S CB 0.749 63.947 63.200 -0.004 0.000 1.090 50 S HN 0.368 nan 8.310 nan 0.000 0.451 51 A N 2.421 125.227 122.820 -0.022 0.000 1.873 51 A HA -0.019 4.300 4.320 -0.002 0.000 0.218 51 A C 2.122 179.691 177.584 -0.025 0.000 1.193 51 A CA 2.684 54.703 52.037 -0.030 0.000 0.629 51 A CB -2.026 16.954 19.000 -0.033 0.000 0.826 51 A HN 1.212 nan 8.150 nan 0.000 0.447 52 T N 0.227 114.770 114.554 -0.019 0.000 2.721 52 T HA -0.131 4.217 4.350 -0.002 0.000 0.268 52 T C 1.988 176.680 174.700 -0.013 0.000 1.038 52 T CA 1.926 64.017 62.100 -0.016 0.000 1.145 52 T CB -0.385 68.476 68.868 -0.012 0.000 0.858 52 T HN 0.660 nan 8.240 nan 0.000 0.459 53 A N 0.493 123.307 122.820 -0.009 0.000 1.943 53 A HA 0.275 4.594 4.320 -0.002 0.000 0.213 53 A C 2.260 179.843 177.584 -0.002 0.000 1.181 53 A CA 0.293 52.329 52.037 -0.002 0.000 0.653 53 A CB -0.374 18.629 19.000 0.005 0.000 0.833 53 A HN 0.471 nan 8.150 nan 0.000 0.451 54 I N -0.089 120.474 120.570 -0.012 0.000 2.286 54 I HA -0.197 3.971 4.170 -0.002 0.000 0.248 54 I C 2.499 178.600 176.117 -0.028 0.000 1.115 54 I CA 1.294 62.580 61.300 -0.023 0.000 1.392 54 I CB -0.229 37.744 38.000 -0.045 0.000 1.065 54 I HN 0.218 nan 8.210 nan 0.000 0.418 55 S N 0.431 116.115 115.700 -0.028 0.000 2.383 55 S HA -0.071 4.397 4.470 -0.002 0.000 0.227 55 S C 1.855 176.444 174.600 -0.019 0.000 1.026 55 S CA 1.454 59.637 58.200 -0.028 0.000 0.981 55 S CB -0.200 62.983 63.200 -0.029 0.000 0.818 55 S HN 0.632 nan 8.310 nan 0.000 0.472 56 G N 0.538 109.329 108.800 -0.013 0.000 3.126 56 G HA2 0.142 4.101 3.960 -0.002 0.000 0.224 56 G HA3 0.142 4.101 3.960 -0.002 0.000 0.224 56 G C 0.194 175.090 174.900 -0.008 0.000 1.142 56 G CA -0.462 44.632 45.100 -0.011 0.000 0.759 56 G HN 0.411 nan 8.290 nan 0.000 0.550 57 N N 0.792 119.491 118.700 -0.000 0.000 2.492 57 N HA 0.229 4.967 4.740 -0.002 0.000 0.262 57 N C -1.275 174.222 175.510 -0.021 0.000 1.202 57 N CA -1.156 51.892 53.050 -0.003 0.000 0.926 57 N CB 1.915 40.416 38.487 0.023 0.000 1.078 57 N HN -0.181 nan 8.380 nan 0.000 0.454 58 P HA -0.110 nan 4.420 nan 0.000 0.217 58 P C 0.303 177.547 177.300 -0.095 0.000 1.150 58 P CA 1.198 64.266 63.100 -0.053 0.000 0.832 58 P CB 0.171 31.840 31.700 -0.051 0.000 0.787 59 N N -0.502 118.089 118.700 -0.181 0.000 2.084 59 N HA -0.095 4.644 4.740 -0.002 0.000 0.190 59 N C 1.710 176.999 175.510 -0.369 0.000 1.030 59 N CA 1.210 54.010 53.050 -0.418 0.000 0.849 59 N CB -0.816 37.220 38.487 -0.752 0.000 1.012 59 N HN -0.020 nan 8.380 nan 0.000 0.423 60 V N 2.436 122.289 119.914 -0.101 0.000 2.332 60 V HA -0.209 3.910 4.120 -0.002 0.000 0.248 60 V C 2.504 178.668 176.094 0.117 0.000 1.055 60 V CA 1.462 63.874 62.300 0.186 0.000 1.038 60 V CB -0.453 31.457 31.823 0.144 0.000 0.651 60 V HN 0.232 nan 8.190 nan 0.000 0.450 61 K N 0.404 120.826 120.400 0.037 0.000 2.015 61 K HA -0.200 4.119 4.320 -0.002 0.000 0.216 61 K C 1.843 178.473 176.600 0.049 0.000 1.052 61 K CA 2.136 58.440 56.287 0.027 0.000 0.937 61 K CB -0.588 31.910 32.500 -0.002 0.000 0.719 61 K HN 0.507 nan 8.250 nan 0.000 0.446 62 A N -0.463 122.382 122.820 0.040 0.000 2.415 62 A HA -0.001 4.318 4.320 -0.002 0.000 0.248 62 A C 1.357 179.004 177.584 0.105 0.000 1.299 62 A CA 0.332 52.398 52.037 0.048 0.000 0.899 62 A CB -0.305 18.703 19.000 0.013 0.000 0.997 62 A HN 0.430 nan 8.150 nan 0.000 0.506 63 H N -1.345 117.779 119.070 0.090 0.000 2.553 63 H HA 0.208 4.763 4.556 -0.002 0.000 0.276 63 H C 1.999 177.429 175.328 0.170 0.000 0.979 63 H CA 1.286 57.450 56.048 0.193 0.000 1.268 63 H CB 0.071 30.085 29.762 0.420 0.000 1.450 63 H HN 0.317 nan 8.280 nan 0.000 0.527 64 G N 0.943 109.874 108.800 0.219 0.000 2.484 64 G HA2 -0.343 3.616 3.960 -0.002 0.000 0.215 64 G HA3 -0.343 3.616 3.960 -0.002 0.000 0.215 64 G C 1.616 176.570 174.900 0.090 0.000 1.219 64 G CA 0.818 46.005 45.100 0.144 0.000 0.791 64 G HN 0.417 nan 8.290 nan 0.000 0.550 65 K N 0.583 121.024 120.400 0.070 0.000 2.144 65 K HA -0.206 4.113 4.320 -0.002 0.000 0.209 65 K C 2.438 179.079 176.600 0.068 0.000 1.047 65 K CA 1.784 58.109 56.287 0.063 0.000 0.927 65 K CB -0.145 32.380 32.500 0.043 0.000 0.716 65 K HN 0.301 nan 8.250 nan 0.000 0.454 66 K N -0.156 120.256 120.400 0.021 0.000 2.031 66 K HA -0.069 4.250 4.320 -0.002 0.000 0.205 66 K C 2.050 178.644 176.600 -0.011 0.000 1.049 66 K CA 1.289 57.566 56.287 -0.016 0.000 0.939 66 K CB -0.049 32.388 32.500 -0.106 0.000 0.717 66 K HN -0.031 nan 8.250 nan 0.000 0.438 67 V N 1.562 121.455 119.914 -0.034 0.000 2.343 67 V HA -0.221 3.897 4.120 -0.002 0.000 0.247 67 V C 2.118 178.297 176.094 0.141 0.000 1.051 67 V CA 1.500 63.813 62.300 0.022 0.000 1.036 67 V CB -0.221 31.666 31.823 0.106 0.000 0.654 67 V HN 0.239 nan 8.190 nan 0.000 0.451 68 L N -0.893 120.483 121.223 0.254 0.000 2.270 68 L HA -0.016 4.322 4.340 -0.002 0.000 0.210 68 L C 2.378 179.523 176.870 0.459 0.000 1.104 68 L CA 1.553 56.670 54.840 0.463 0.000 0.804 68 L CB -0.361 41.906 42.059 0.347 0.000 0.937 68 L HN 0.260 nan 8.230 nan 0.000 0.450 69 T N -1.785 112.939 114.554 0.285 0.000 2.929 69 T HA -0.147 4.201 4.350 -0.002 0.000 0.271 69 T C 2.031 176.844 174.700 0.189 0.000 1.085 69 T CA 1.439 63.692 62.100 0.254 0.000 1.125 69 T CB -0.085 68.876 68.868 0.155 0.000 0.874 69 T HN 0.277 nan 8.240 nan 0.000 0.494 70 S N -0.199 115.573 115.700 0.120 0.000 2.461 70 S HA 0.112 4.581 4.470 -0.002 0.000 0.228 70 S C 1.373 176.011 174.600 0.063 0.000 1.005 70 S CA 0.338 58.590 58.200 0.087 0.000 0.942 70 S CB -0.313 62.823 63.200 -0.107 0.000 0.776 70 S HN 0.534 nan 8.310 nan 0.000 0.514 71 F N 1.053 121.078 119.950 0.125 0.000 2.456 71 F HA 0.196 4.721 4.527 -0.003 0.000 0.298 71 F C 2.415 177.995 175.800 -0.366 0.000 1.104 71 F CA 0.508 58.503 58.000 -0.008 0.000 1.435 71 F CB -0.404 38.623 39.000 0.044 0.000 1.078 71 F HN 0.297 nan 8.300 nan 0.000 0.546 72 G N -0.741 107.898 108.800 -0.268 0.000 2.484 72 G HA2 -0.177 3.782 3.960 -0.002 0.000 0.218 72 G HA3 -0.177 3.782 3.960 -0.002 0.000 0.218 72 G C 1.282 176.034 174.900 -0.246 0.000 1.130 72 G CA 0.658 45.459 45.100 -0.498 0.000 0.784 72 G HN 0.188 nan 8.290 nan 0.000 0.543 73 D N 0.478 120.815 120.400 -0.105 0.000 2.317 73 D HA 0.121 4.760 4.640 -0.002 0.000 0.211 73 D C 2.544 178.719 176.300 -0.208 0.000 0.966 73 D CA 0.769 54.671 54.000 -0.163 0.000 0.876 73 D CB 0.297 40.967 40.800 -0.216 0.000 0.927 73 D HN 0.337 nan 8.370 nan 0.000 0.519 74 A N 0.202 122.980 122.820 -0.069 0.000 1.911 74 A HA -0.015 4.304 4.320 -0.002 0.000 0.212 74 A C 2.410 179.868 177.584 -0.210 0.000 1.189 74 A CA 0.466 52.487 52.037 -0.026 0.000 0.639 74 A CB -0.418 18.704 19.000 0.204 0.000 0.839 74 A HN 0.082 nan 8.150 nan 0.000 0.449 75 V N 0.368 120.082 119.914 -0.332 0.000 2.237 75 V HA -0.253 3.866 4.120 -0.002 0.000 0.245 75 V C 2.479 178.368 176.094 -0.342 0.000 1.046 75 V CA 2.449 64.485 62.300 -0.440 0.000 1.007 75 V CB -0.746 30.694 31.823 -0.639 0.000 0.638 75 V HN 0.463 nan 8.190 nan 0.000 0.445 76 K N 0.723 120.963 120.400 -0.266 0.000 2.103 76 K HA -0.110 4.209 4.320 -0.002 0.000 0.207 76 K C 0.589 177.083 176.600 -0.176 0.000 1.048 76 K CA 1.413 57.595 56.287 -0.175 0.000 0.930 76 K CB -0.254 32.178 32.500 -0.114 0.000 0.716 76 K HN 0.590 nan 8.250 nan 0.000 0.444 77 N N 0.354 118.938 118.700 -0.194 0.000 3.040 77 N HA 0.096 4.834 4.740 -0.002 0.000 0.305 77 N C -0.521 174.880 175.510 -0.181 0.000 1.611 77 N CA -0.122 52.826 53.050 -0.169 0.000 1.049 77 N CB 0.852 39.243 38.487 -0.160 0.000 1.342 77 N HN -0.088 nan 8.380 nan 0.000 0.497 78 L N 0.115 121.192 121.223 -0.243 0.000 2.622 78 L HA 0.079 4.417 4.340 -0.002 0.000 0.233 78 L C 0.783 177.563 176.870 -0.150 0.000 1.156 78 L CA 1.338 55.968 54.840 -0.350 0.000 0.866 78 L CB -0.051 41.603 42.059 -0.675 0.000 0.980 78 L HN 0.409 nan 8.230 nan 0.000 0.448 79 D N -1.714 118.649 120.400 -0.062 0.000 2.407 79 D HA 0.063 4.702 4.640 -0.002 0.000 0.208 79 D C 0.672 176.992 176.300 0.033 0.000 1.083 79 D CA 0.190 54.209 54.000 0.032 0.000 0.844 79 D CB 0.557 41.359 40.800 0.004 0.000 0.967 79 D HN 0.362 nan 8.370 nan 0.000 0.506 80 N N 0.982 119.677 118.700 -0.008 0.000 2.588 80 N HA 0.129 4.868 4.740 -0.002 0.000 0.298 80 N C 0.981 176.463 175.510 -0.047 0.000 1.718 80 N CA -0.001 53.035 53.050 -0.024 0.000 0.888 80 N CB 0.588 39.042 38.487 -0.054 0.000 1.389 80 N HN -0.070 nan 8.380 nan 0.000 0.491 81 I N 0.071 120.647 120.570 0.010 0.000 2.676 81 I HA -0.173 3.996 4.170 -0.002 0.000 0.259 81 I C 2.240 178.376 176.117 0.032 0.000 1.194 81 I CA 0.390 61.706 61.300 0.028 0.000 1.473 81 I CB -0.076 38.019 38.000 0.158 0.000 1.096 81 I HN 0.102 nan 8.210 nan 0.000 0.443 82 K N 1.528 121.948 120.400 0.034 0.000 1.980 82 K HA -0.192 4.127 4.320 -0.002 0.000 0.223 82 K C 2.197 178.776 176.600 -0.035 0.000 1.052 82 K CA 2.083 58.377 56.287 0.012 0.000 0.974 82 K CB -1.333 31.178 32.500 0.018 0.000 0.734 82 K HN 0.429 nan 8.250 nan 0.000 0.447 83 G N 0.528 109.292 108.800 -0.060 0.000 2.442 83 G HA2 -0.239 3.719 3.960 -0.002 0.000 0.219 83 G HA3 -0.239 3.719 3.960 -0.002 0.000 0.219 83 G C 1.576 176.388 174.900 -0.148 0.000 1.141 83 G CA 1.620 46.667 45.100 -0.087 0.000 0.763 83 G HN 0.334 nan 8.290 nan 0.000 0.554 84 T N 1.057 115.464 114.554 -0.245 0.000 2.639 84 T HA -0.040 4.309 4.350 -0.002 0.000 0.261 84 T C 1.221 175.636 174.700 -0.475 0.000 1.053 84 T CA 0.780 62.604 62.100 -0.460 0.000 1.158 84 T CB -0.275 68.150 68.868 -0.737 0.000 0.863 84 T HN 0.169 nan 8.240 nan 0.000 0.413 85 F N 1.107 121.004 119.950 -0.088 0.000 2.898 85 F HA 0.597 5.123 4.527 -0.002 0.000 0.290 85 F C 1.569 177.309 175.800 -0.100 0.000 1.195 85 F CA -1.211 56.727 58.000 -0.103 0.000 1.387 85 F CB -0.812 38.105 39.000 -0.137 0.000 0.976 85 F HN 0.135 nan 8.300 nan 0.000 0.510 86 A N -0.615 122.211 122.820 0.010 0.000 1.975 86 A HA -0.067 4.252 4.320 -0.002 0.000 0.215 86 A C 2.280 179.851 177.584 -0.022 0.000 1.170 86 A CA 0.785 52.808 52.037 -0.022 0.000 0.656 86 A CB -0.132 18.839 19.000 -0.048 0.000 0.821 86 A HN 0.302 nan 8.150 nan 0.000 0.449 87 Q N -0.511 119.282 119.800 -0.012 0.000 2.245 87 Q HA 0.071 4.410 4.340 -0.002 0.000 0.201 87 Q C 1.762 177.766 176.000 0.006 0.000 0.955 87 Q CA 0.854 56.649 55.803 -0.014 0.000 0.870 87 Q CB -0.018 28.709 28.738 -0.019 0.000 0.945 87 Q HN 0.676 nan 8.270 nan 0.000 0.461 88 L N -0.272 120.987 121.223 0.060 0.000 2.418 88 L HA -0.015 4.324 4.340 -0.002 0.000 0.218 88 L C 2.387 179.298 176.870 0.068 0.000 1.125 88 L CA 0.312 55.210 54.840 0.097 0.000 0.835 88 L CB -0.130 42.050 42.059 0.201 0.000 0.953 88 L HN 0.041 nan 8.230 nan 0.000 0.454 89 S N -0.225 115.483 115.700 0.012 0.000 2.368 89 S HA -0.173 4.295 4.470 -0.002 0.000 0.224 89 S C 1.862 176.439 174.600 -0.038 0.000 1.029 89 S CA 1.352 59.523 58.200 -0.047 0.000 0.988 89 S CB 0.052 63.204 63.200 -0.079 0.000 0.838 89 S HN 0.452 nan 8.310 nan 0.000 0.462 90 E N 0.285 120.456 120.200 -0.049 0.000 2.015 90 E HA -0.125 4.224 4.350 -0.002 0.000 0.191 90 E C 2.078 178.636 176.600 -0.069 0.000 0.991 90 E CA 1.276 57.634 56.400 -0.069 0.000 0.802 90 E CB -0.312 29.347 29.700 -0.068 0.000 0.759 90 E HN 0.348 nan 8.360 nan 0.000 0.447 91 L N 0.830 122.005 121.223 -0.080 0.000 2.191 91 L HA -0.153 4.185 4.340 -0.002 0.000 0.212 91 L C 1.665 178.406 176.870 -0.216 0.000 1.103 91 L CA 1.570 56.319 54.840 -0.152 0.000 0.769 91 L CB -0.158 41.797 42.059 -0.175 0.000 0.908 91 L HN 0.202 nan 8.230 nan 0.000 0.438 92 H N -2.264 116.793 119.070 -0.022 0.000 2.538 92 H HA 0.172 4.727 4.556 -0.003 0.000 0.286 92 H C 0.919 176.327 175.328 0.133 0.000 1.035 92 H CA 0.530 56.610 56.048 0.054 0.000 1.169 92 H CB 0.162 29.941 29.762 0.029 0.000 1.417 92 H HN 0.451 nan 8.280 nan 0.000 0.567 93 C N -1.095 118.261 119.300 0.092 0.000 3.264 93 C HA 0.024 4.483 4.460 -0.002 0.000 0.140 93 C C 2.081 177.011 174.990 -0.100 0.000 2.638 93 C CA -0.228 58.835 59.018 0.075 0.000 0.942 93 C CB 0.122 27.838 27.740 -0.039 0.000 1.355 93 C HN 0.358 nan 8.230 nan 0.000 0.690 94 D N 1.422 121.742 120.400 -0.134 0.000 2.221 94 D HA -0.130 4.509 4.640 -0.002 0.000 0.204 94 D C 1.917 178.038 176.300 -0.298 0.000 0.982 94 D CA 1.186 55.098 54.000 -0.147 0.000 0.857 94 D CB -0.267 40.480 40.800 -0.089 0.000 0.934 94 D HN 0.436 nan 8.370 nan 0.000 0.475 95 K N -0.060 120.168 120.400 -0.287 0.000 2.099 95 K HA 0.101 4.420 4.320 -0.002 0.000 0.203 95 K C 2.177 178.580 176.600 -0.329 0.000 1.047 95 K CA 0.366 56.504 56.287 -0.249 0.000 0.963 95 K CB 0.338 32.746 32.500 -0.155 0.000 0.759 95 K HN 0.195 nan 8.250 nan 0.000 0.451 96 L N -1.622 119.411 121.223 -0.316 0.000 2.445 96 L HA 0.160 4.498 4.340 -0.002 0.000 0.207 96 L C -0.228 176.674 176.870 0.055 0.000 1.053 96 L CA -0.027 54.764 54.840 -0.083 0.000 0.841 96 L CB -0.031 42.030 42.059 0.003 0.000 1.074 96 L HN 0.206 nan 8.230 nan 0.000 0.479 97 H N -0.240 118.953 119.070 0.205 0.000 3.138 97 H HA -0.056 4.499 4.556 -0.003 0.000 0.337 97 H C -0.864 174.616 175.328 0.253 0.000 1.347 97 H CA -0.075 56.114 56.048 0.235 0.000 1.254 97 H CB -1.960 27.923 29.762 0.203 0.000 1.456 97 H HN 0.043 nan 8.280 nan 0.000 0.453 98 V N 1.529 121.585 119.914 0.237 0.000 2.348 98 V HA 0.058 4.177 4.120 -0.002 0.000 0.270 98 V C 1.113 177.137 176.094 -0.117 0.000 1.037 98 V CA -0.449 61.825 62.300 -0.043 0.000 0.872 98 V CB 1.700 33.398 31.823 -0.208 0.000 1.002 98 V HN 0.393 nan 8.190 nan 0.000 0.464 99 D N 7.086 127.426 120.400 -0.101 0.000 2.493 99 D HA 0.039 4.678 4.640 -0.002 0.000 0.240 99 D C -1.395 174.694 176.300 -0.352 0.000 1.142 99 D CA -1.169 52.760 54.000 -0.117 0.000 0.872 99 D CB 1.984 42.754 40.800 -0.050 0.000 1.173 99 D HN 0.227 nan 8.370 nan 0.000 0.467 100 P HA -0.228 nan 4.420 nan 0.000 0.219 100 P C 1.145 178.404 177.300 -0.068 0.000 1.158 100 P CA 1.122 64.273 63.100 0.084 0.000 0.895 100 P CB 0.258 32.026 31.700 0.114 0.000 0.792 101 E N -0.690 119.453 120.200 -0.096 0.000 2.086 101 E HA -0.225 4.124 4.350 -0.002 0.000 0.200 101 E C 1.828 178.353 176.600 -0.125 0.000 1.012 101 E CA 1.136 57.493 56.400 -0.071 0.000 0.812 101 E CB -1.018 28.645 29.700 -0.062 0.000 0.743 101 E HN 0.309 nan 8.360 nan 0.000 0.453 102 N N 0.232 118.784 118.700 -0.246 0.000 2.091 102 N HA -0.192 4.547 4.740 -0.002 0.000 0.193 102 N C 1.883 177.250 175.510 -0.239 0.000 1.021 102 N CA 1.211 54.100 53.050 -0.267 0.000 0.862 102 N CB -0.615 37.651 38.487 -0.368 0.000 1.018 102 N HN 0.143 nan 8.380 nan 0.000 0.429 103 F N 1.626 121.563 119.950 -0.022 0.000 1.997 103 F HA -0.089 4.437 4.527 -0.002 0.000 0.296 103 F C 2.556 178.364 175.800 0.012 0.000 1.160 103 F CA 0.831 58.814 58.000 -0.028 0.000 1.176 103 F CB -1.234 37.744 39.000 -0.037 0.000 0.964 103 F HN -0.001 nan 8.300 nan 0.000 0.484 104 R N 1.443 122.081 120.500 0.230 0.000 2.198 104 R HA -0.234 4.104 4.340 -0.002 0.000 0.258 104 R C 1.917 178.255 176.300 0.063 0.000 1.173 104 R CA 1.776 57.955 56.100 0.131 0.000 0.991 104 R CB -1.059 29.301 30.300 0.100 0.000 0.879 104 R HN 0.443 nan 8.270 nan 0.000 0.460 105 L N 0.009 121.227 121.223 -0.008 0.000 2.068 105 L HA -0.150 4.188 4.340 -0.002 0.000 0.204 105 L C 2.589 179.469 176.870 0.016 0.000 1.076 105 L CA 0.624 55.407 54.840 -0.095 0.000 0.753 105 L CB -0.534 41.295 42.059 -0.384 0.000 0.910 105 L HN 0.173 nan 8.230 nan 0.000 0.439 106 L N 0.627 121.882 121.223 0.053 0.000 2.079 106 L HA -0.122 4.217 4.340 -0.002 0.000 0.210 106 L C 2.323 179.260 176.870 0.111 0.000 1.081 106 L CA 2.095 57.002 54.840 0.111 0.000 0.752 106 L CB -1.063 41.084 42.059 0.147 0.000 0.896 106 L HN 0.175 nan 8.230 nan 0.000 0.433 107 G N -0.797 108.079 108.800 0.128 0.000 2.513 107 G HA2 -0.338 3.620 3.960 -0.002 0.000 0.219 107 G HA3 -0.338 3.620 3.960 -0.002 0.000 0.219 107 G C 1.242 176.179 174.900 0.062 0.000 1.160 107 G CA 1.121 46.282 45.100 0.102 0.000 0.767 107 G HN 0.497 nan 8.290 nan 0.000 0.571 108 D N 0.661 121.110 120.400 0.083 0.000 2.123 108 D HA -0.063 4.576 4.640 -0.002 0.000 0.200 108 D C 2.645 178.989 176.300 0.074 0.000 0.976 108 D CA 0.277 54.330 54.000 0.088 0.000 0.831 108 D CB -0.211 40.653 40.800 0.107 0.000 0.974 108 D HN 0.223 nan 8.370 nan 0.000 0.469 109 I N 1.342 121.967 120.570 0.090 0.000 2.113 109 I HA -0.246 3.923 4.170 -0.002 0.000 0.242 109 I C 2.506 178.619 176.117 -0.006 0.000 1.064 109 I CA 0.912 62.248 61.300 0.061 0.000 1.320 109 I CB -0.963 37.084 38.000 0.078 0.000 1.028 109 I HN 0.126 nan 8.210 nan 0.000 0.406 110 L N 0.662 121.862 121.223 -0.038 0.000 2.042 110 L HA -0.175 4.163 4.340 -0.002 0.000 0.210 110 L C 2.553 179.309 176.870 -0.189 0.000 1.076 110 L CA 1.722 56.478 54.840 -0.140 0.000 0.749 110 L CB -0.435 41.477 42.059 -0.244 0.000 0.893 110 L HN 0.070 nan 8.230 nan 0.000 0.432 111 V N 0.375 120.230 119.914 -0.098 0.000 2.809 111 V HA -0.230 3.889 4.120 -0.002 0.000 0.256 111 V C 2.429 178.500 176.094 -0.038 0.000 1.080 111 V CA 1.343 63.609 62.300 -0.058 0.000 1.102 111 V CB -0.368 31.532 31.823 0.128 0.000 0.705 111 V HN 0.551 nan 8.190 nan 0.000 0.475 112 I N -0.526 120.035 120.570 -0.016 0.000 2.333 112 I HA -0.099 4.070 4.170 -0.002 0.000 0.246 112 I C 2.084 178.166 176.117 -0.060 0.000 1.106 112 I CA 1.608 62.912 61.300 0.006 0.000 1.411 112 I CB -0.416 37.603 38.000 0.031 0.000 1.082 112 I HN 0.195 nan 8.210 nan 0.000 0.420 113 I N 0.704 121.213 120.570 -0.101 0.000 2.493 113 I HA -0.152 4.016 4.170 -0.002 0.000 0.254 113 I C 1.866 177.920 176.117 -0.104 0.000 1.160 113 I CA 1.653 62.895 61.300 -0.096 0.000 1.445 113 I CB -0.398 37.546 38.000 -0.093 0.000 1.086 113 I HN 0.333 nan 8.210 nan 0.000 0.433 114 L N -0.352 120.724 121.223 -0.245 0.000 2.307 114 L HA 0.208 4.547 4.340 -0.002 0.000 0.211 114 L C 2.446 179.150 176.870 -0.276 0.000 1.099 114 L CA 0.753 55.464 54.840 -0.217 0.000 0.816 114 L CB -1.039 40.645 42.059 -0.625 0.000 0.952 114 L HN 0.124 nan 8.230 nan 0.000 0.455 115 A N 0.466 123.037 122.820 -0.415 0.000 2.225 115 A HA 0.080 4.398 4.320 -0.002 0.000 0.215 115 A C 2.302 179.947 177.584 0.100 0.000 1.164 115 A CA 1.597 53.642 52.037 0.013 0.000 0.710 115 A CB -0.363 18.804 19.000 0.280 0.000 0.780 115 A HN 0.419 nan 8.150 nan 0.000 0.473 116 A N -2.384 120.459 122.820 0.039 0.000 2.055 116 A HA 0.109 4.427 4.320 -0.002 0.000 0.205 116 A C 1.868 179.488 177.584 0.060 0.000 1.235 116 A CA 0.823 52.889 52.037 0.048 0.000 0.822 116 A CB -0.550 18.464 19.000 0.023 0.000 0.903 116 A HN 0.687 nan 8.150 nan 0.000 0.473 117 H N -2.348 116.696 119.070 -0.045 0.000 2.535 117 H HA 0.134 4.688 4.556 -0.002 0.000 0.273 117 H C 0.413 175.563 175.328 -0.296 0.000 0.983 117 H CA 0.866 56.819 56.048 -0.159 0.000 1.238 117 H CB 0.170 29.822 29.762 -0.183 0.000 1.412 117 H HN 0.464 nan 8.280 nan 0.000 0.562 118 F N -0.258 119.563 119.950 -0.214 0.000 2.746 118 F HA 0.241 4.767 4.527 -0.002 0.000 0.320 118 F C 1.754 177.523 175.800 -0.052 0.000 1.097 118 F CA 0.419 58.297 58.000 -0.203 0.000 1.195 118 F CB 0.670 39.574 39.000 -0.161 0.000 1.056 118 F HN 0.275 nan 8.300 nan 0.000 0.562 119 G N 1.324 110.201 108.800 0.128 0.000 2.632 119 G HA2 -0.452 3.507 3.960 -0.002 0.000 0.322 119 G HA3 -0.452 3.507 3.960 -0.002 0.000 0.322 119 G C 1.265 176.262 174.900 0.161 0.000 1.326 119 G CA 0.832 46.001 45.100 0.115 0.000 0.986 119 G HN 0.301 nan 8.290 nan 0.000 0.541 120 K N -0.062 120.400 120.400 0.104 0.000 2.281 120 K HA -0.071 4.247 4.320 -0.002 0.000 0.203 120 K C 1.849 178.516 176.600 0.111 0.000 1.046 120 K CA 1.365 57.707 56.287 0.091 0.000 0.938 120 K CB -0.152 32.382 32.500 0.055 0.000 0.737 120 K HN 0.405 nan 8.250 nan 0.000 0.458 121 D N -0.593 119.897 120.400 0.150 0.000 2.378 121 D HA -0.086 4.552 4.640 -0.002 0.000 0.227 121 D C -0.513 175.923 176.300 0.226 0.000 1.012 121 D CA 0.438 54.540 54.000 0.169 0.000 0.905 121 D CB 0.087 40.999 40.800 0.187 0.000 0.895 121 D HN 0.035 nan 8.370 nan 0.000 0.532 122 F N 1.689 121.679 119.950 0.067 0.000 2.318 122 F HA 0.234 4.760 4.527 -0.002 0.000 0.356 122 F C 0.288 176.115 175.800 0.045 0.000 1.109 122 F CA -0.916 57.102 58.000 0.030 0.000 1.234 122 F CB -0.272 38.734 39.000 0.011 0.000 1.545 122 F HN -0.291 nan 8.300 nan 0.000 0.534 123 T N 2.629 117.074 114.554 -0.181 0.000 2.874 123 T HA 0.363 4.711 4.350 -0.002 0.000 0.281 123 T C -1.812 172.703 174.700 -0.308 0.000 0.994 123 T CA -1.827 60.160 62.100 -0.188 0.000 1.015 123 T CB 1.443 70.273 68.868 -0.063 0.000 1.028 123 T HN 0.191 nan 8.240 nan 0.000 0.523 124 P HA -0.137 nan 4.420 nan 0.000 0.216 124 P C 1.265 178.487 177.300 -0.130 0.000 1.154 124 P CA 1.266 64.266 63.100 -0.167 0.000 0.865 124 P CB 0.051 31.699 31.700 -0.086 0.000 0.789 125 E N -1.280 118.869 120.200 -0.084 0.000 2.051 125 E HA -0.185 4.163 4.350 -0.002 0.000 0.192 125 E C 2.183 178.771 176.600 -0.020 0.000 0.991 125 E CA 1.226 57.606 56.400 -0.034 0.000 0.799 125 E CB -1.406 28.288 29.700 -0.010 0.000 0.748 125 E HN 0.222 nan 8.360 nan 0.000 0.449 126 C N 0.945 120.218 119.300 -0.045 0.000 2.413 126 C HA -0.198 4.261 4.460 -0.002 0.000 0.276 126 C C 2.717 177.773 174.990 0.109 0.000 1.248 126 C CA 1.622 60.674 59.018 0.056 0.000 1.742 126 C CB -0.858 26.922 27.740 0.066 0.000 2.017 126 C HN 0.502 nan 8.230 nan 0.000 0.481 127 Q N 0.196 119.829 119.800 -0.279 0.000 2.079 127 Q HA -0.100 4.238 4.340 -0.002 0.000 0.200 127 Q C 2.344 178.397 176.000 0.088 0.000 0.974 127 Q CA 1.792 57.497 55.803 -0.163 0.000 0.840 127 Q CB -0.343 28.134 28.738 -0.436 0.000 0.898 127 Q HN 0.741 nan 8.270 nan 0.000 0.430 128 A N 0.654 123.488 122.820 0.024 0.000 1.978 128 A HA -0.116 4.203 4.320 -0.002 0.000 0.220 128 A C 2.185 179.825 177.584 0.093 0.000 1.170 128 A CA 1.696 53.762 52.037 0.048 0.000 0.636 128 A CB -0.736 18.272 19.000 0.014 0.000 0.810 128 A HN 0.561 nan 8.150 nan 0.000 0.448 129 A N -2.373 120.522 122.820 0.125 0.000 2.021 129 A HA 0.057 4.376 4.320 -0.002 0.000 0.216 129 A C 1.879 179.541 177.584 0.129 0.000 1.163 129 A CA 0.933 53.048 52.037 0.129 0.000 0.676 129 A CB -0.538 18.512 19.000 0.083 0.000 0.818 129 A HN 0.716 nan 8.150 nan 0.000 0.453 130 W N -0.831 120.588 121.300 0.198 0.000 2.525 130 W HA 0.071 4.731 4.660 -0.001 0.000 0.288 130 W C 2.451 179.064 176.519 0.157 0.000 1.200 130 W CA 1.048 58.509 57.345 0.194 0.000 1.349 130 W CB -0.056 29.544 29.460 0.234 0.000 1.102 130 W HN 0.384 nan 8.180 nan 0.000 0.558 131 Q N 1.365 121.399 119.800 0.389 0.000 2.226 131 Q HA -0.213 4.126 4.340 -0.002 0.000 0.204 131 Q C 2.114 178.224 176.000 0.183 0.000 0.975 131 Q CA 1.715 57.667 55.803 0.249 0.000 0.866 131 Q CB -0.164 28.687 28.738 0.188 0.000 0.915 131 Q HN 0.156 nan 8.270 nan 0.000 0.440 132 K N -0.298 120.201 120.400 0.165 0.000 2.025 132 K HA -0.129 4.190 4.320 -0.002 0.000 0.207 132 K C 1.904 178.610 176.600 0.177 0.000 1.049 132 K CA 1.115 57.463 56.287 0.101 0.000 0.933 132 K CB -0.283 32.225 32.500 0.015 0.000 0.714 132 K HN 0.360 nan 8.250 nan 0.000 0.438 133 L N 1.740 123.130 121.223 0.278 0.000 2.083 133 L HA -0.120 4.219 4.340 -0.002 0.000 0.209 133 L C 2.141 179.190 176.870 0.299 0.000 1.083 133 L CA 1.257 56.289 54.840 0.320 0.000 0.752 133 L CB -0.675 41.424 42.059 0.067 0.000 0.899 133 L HN 0.074 nan 8.230 nan 0.000 0.433 134 V N 0.989 121.073 119.914 0.283 0.000 2.219 134 V HA -0.336 3.783 4.120 -0.002 0.000 0.248 134 V C 2.646 178.876 176.094 0.226 0.000 1.053 134 V CA 2.278 64.726 62.300 0.247 0.000 1.009 134 V CB -0.642 31.293 31.823 0.186 0.000 0.636 134 V HN 0.480 nan 8.190 nan 0.000 0.445 135 R N -0.459 120.148 120.500 0.178 0.000 2.316 135 R HA -0.117 4.221 4.340 -0.002 0.000 0.232 135 R C 1.701 178.099 176.300 0.163 0.000 1.137 135 R CA 1.214 57.399 56.100 0.142 0.000 1.012 135 R CB -0.369 29.980 30.300 0.083 0.000 0.859 135 R HN 0.541 nan 8.270 nan 0.000 0.474 136 V N -1.748 118.286 119.914 0.200 0.000 2.908 136 V HA -0.026 4.093 4.120 -0.002 0.000 0.240 136 V C 1.982 178.211 176.094 0.225 0.000 1.117 136 V CA 0.486 62.922 62.300 0.227 0.000 1.133 136 V CB 0.075 32.048 31.823 0.250 0.000 0.857 136 V HN -0.014 nan 8.190 nan 0.000 0.478 137 V N 1.219 121.271 119.914 0.229 0.000 2.427 137 V HA -0.202 3.917 4.120 -0.002 0.000 0.248 137 V C 2.833 178.912 176.094 -0.026 0.000 1.051 137 V CA 2.043 64.413 62.300 0.117 0.000 1.048 137 V CB -1.073 30.861 31.823 0.185 0.000 0.666 137 V HN 0.525 nan 8.190 nan 0.000 0.456 138 A N -0.473 122.405 122.820 0.096 0.000 1.933 138 A HA -0.300 4.019 4.320 -0.002 0.000 0.218 138 A C 2.138 179.752 177.584 0.049 0.000 1.175 138 A CA 2.404 54.483 52.037 0.069 0.000 0.628 138 A CB -0.715 18.392 19.000 0.178 0.000 0.814 138 A HN 0.702 nan 8.150 nan 0.000 0.444 139 H N -0.649 118.439 119.070 0.031 0.000 2.448 139 H HA 0.315 4.869 4.556 -0.002 0.000 0.292 139 H C 2.147 177.498 175.328 0.038 0.000 1.035 139 H CA 1.089 57.168 56.048 0.052 0.000 1.349 139 H CB -0.267 29.549 29.762 0.089 0.000 1.425 139 H HN 0.361 nan 8.280 nan 0.000 0.539 140 A N 0.798 123.594 122.820 -0.040 0.000 1.927 140 A HA -0.191 4.127 4.320 -0.002 0.000 0.220 140 A C 2.350 179.837 177.584 -0.162 0.000 1.185 140 A CA 1.930 53.933 52.037 -0.057 0.000 0.639 140 A CB -0.959 18.119 19.000 0.130 0.000 0.820 140 A HN 0.480 nan 8.150 nan 0.000 0.451 141 L N -0.928 120.141 121.223 -0.257 0.000 2.072 141 L HA -0.000 4.339 4.340 -0.002 0.000 0.205 141 L C 1.907 178.610 176.870 -0.279 0.000 1.079 141 L CA 0.583 55.212 54.840 -0.351 0.000 0.752 141 L CB -0.571 41.047 42.059 -0.736 0.000 0.906 141 L HN 0.342 nan 8.230 nan 0.000 0.436 142 A N 0.487 123.147 122.820 -0.265 0.000 2.899 142 A HA 0.140 4.458 4.320 -0.002 0.000 0.287 142 A C 1.347 178.869 177.584 -0.103 0.000 1.715 142 A CA 0.335 52.354 52.037 -0.030 0.000 1.393 142 A CB -0.560 18.520 19.000 0.133 0.000 1.070 142 A HN 0.447 nan 8.150 nan 0.000 0.587 143 R N -0.053 120.444 120.500 -0.005 0.000 2.773 143 R HA 0.100 4.439 4.340 -0.002 0.000 0.196 143 R C 0.602 176.824 176.300 -0.131 0.000 0.938 143 R CA -0.086 55.864 56.100 -0.250 0.000 1.265 143 R CB 0.113 30.153 30.300 -0.433 0.000 1.668 143 R HN 0.329 nan 8.270 nan 0.000 0.583 144 K N 0.502 120.833 120.400 -0.114 0.000 2.665 144 K HA 0.008 4.326 4.320 -0.002 0.000 0.196 144 K C -0.198 176.107 176.600 -0.491 0.000 1.021 144 K CA 0.892 56.992 56.287 -0.312 0.000 1.066 144 K CB -0.075 32.212 32.500 -0.355 0.000 0.849 144 K HN 0.302 nan 8.250 nan 0.000 0.500 145 Y N -3.252 117.070 120.300 0.036 0.000 3.120 145 Y HA 0.424 4.973 4.550 -0.003 0.000 0.144 145 Y C 0.496 176.497 175.900 0.169 0.000 0.878 145 Y CA -0.715 57.440 58.100 0.091 0.000 1.877 145 Y CB 0.154 38.681 38.460 0.112 0.000 1.311 145 Y HN 0.013 nan 8.280 nan 0.000 0.312 146 H N 0.000 119.286 119.070 0.361 0.000 2.539 146 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 146 H CA 0.000 56.180 56.048 0.220 0.000 1.023 146 H CB 0.000 29.855 29.762 0.155 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496