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 3nec_1_D DATA FIRST_RESID -2 DATA SEQUENCE GSHXSDWDPV VKEWLVDTGY CCAGGIANAE DGVVFAAAAD DDDGWSKLYK DATA SEQUENCE DDHEEDTIGE DGNACGKVSI NEASTIKAAV DDGSAPNGVW IGGQKYKVVR DATA SEQUENCE PEKGFEYNDC TFDITXCARS KGGAHLIKTP NGSIVIALYD EEKEQDKGNS DATA SEQUENCE RTSALAFAEY LHQSGY 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 -2 G HA2 0.000 nan 3.960 nan 0.000 0.244 -2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 -2 G C 0.000 174.855 174.900 -0.075 0.000 0.946 -2 G CA 0.000 45.081 45.100 -0.032 0.000 0.502 -1 S N 0.500 116.014 115.700 -0.310 0.000 2.521 -1 S HA 0.778 5.248 4.470 -0.000 0.000 0.295 -1 S C -0.984 173.267 174.600 -0.582 0.000 1.098 -1 S CA -0.625 57.424 58.200 -0.253 0.000 0.999 -1 S CB 0.838 63.970 63.200 -0.114 0.000 1.034 -1 S HN 0.413 nan 8.310 nan 0.000 0.483 3 D N 0.715 121.046 120.400 -0.114 0.000 2.551 3 D HA 0.266 4.906 4.640 -0.000 0.000 0.223 3 D C 0.128 176.443 176.300 0.025 0.000 1.144 3 D CA -0.226 53.788 54.000 0.023 0.000 1.025 3 D CB -0.141 40.670 40.800 0.019 0.000 1.085 3 D HN 0.530 nan 8.370 nan 0.000 0.506 4 W N 1.161 122.561 121.300 0.166 0.000 2.476 4 W HA -0.016 4.643 4.660 -0.001 0.000 0.281 4 W C 1.808 178.398 176.519 0.120 0.000 1.230 4 W CA -0.091 57.348 57.345 0.156 0.000 1.287 4 W CB 0.198 29.779 29.460 0.202 0.000 1.108 4 W HN 0.225 nan 8.180 nan 0.000 0.567 5 D N 0.166 120.763 120.400 0.327 0.000 2.133 5 D HA -0.187 4.453 4.640 -0.000 0.000 0.195 5 D C -0.517 175.862 176.300 0.132 0.000 0.997 5 D CA 1.600 55.715 54.000 0.191 0.000 0.840 5 D CB -1.973 38.947 40.800 0.200 0.000 0.947 5 D HN 0.107 nan 8.370 nan 0.000 0.452 6 P HA -0.072 nan 4.420 nan 0.000 0.217 6 P C 1.755 179.126 177.300 0.118 0.000 1.150 6 P CA 0.623 63.781 63.100 0.096 0.000 0.832 6 P CB 0.113 31.863 31.700 0.083 0.000 0.787 7 V N -0.392 119.636 119.914 0.190 0.000 2.307 7 V HA -0.189 3.931 4.120 -0.000 0.000 0.245 7 V C 2.519 178.748 176.094 0.226 0.000 1.045 7 V CA 1.646 64.128 62.300 0.303 0.000 1.024 7 V CB -1.304 30.754 31.823 0.392 0.000 0.651 7 V HN -0.052 nan 8.190 nan 0.000 0.449 8 V N 0.114 120.120 119.914 0.154 0.000 2.282 8 V HA -0.367 3.752 4.120 -0.000 0.000 0.249 8 V C 2.442 178.446 176.094 -0.150 0.000 1.057 8 V CA 2.592 64.820 62.300 -0.120 0.000 1.032 8 V CB -0.756 31.047 31.823 -0.033 0.000 0.645 8 V HN 0.557 nan 8.190 nan 0.000 0.447 9 K N 0.316 120.689 120.400 -0.045 0.000 2.032 9 K HA -0.258 4.062 4.320 -0.000 0.000 0.209 9 K C 2.283 178.844 176.600 -0.065 0.000 1.048 9 K CA 2.058 58.312 56.287 -0.053 0.000 0.927 9 K CB -0.191 32.296 32.500 -0.021 0.000 0.712 9 K HN 0.802 nan 8.250 nan 0.000 0.441 10 E N -1.051 119.128 120.200 -0.034 0.000 2.106 10 E HA -0.207 4.143 4.350 -0.000 0.000 0.192 10 E C 1.807 178.298 176.600 -0.181 0.000 0.984 10 E CA 1.089 57.430 56.400 -0.098 0.000 0.806 10 E CB -0.468 29.177 29.700 -0.092 0.000 0.750 10 E HN 0.423 nan 8.360 nan 0.000 0.458 11 W N 0.988 122.114 121.300 -0.289 0.000 2.453 11 W HA 0.175 4.835 4.660 -0.000 0.000 0.289 11 W C 2.154 178.495 176.519 -0.296 0.000 1.215 11 W CA 0.511 57.644 57.345 -0.354 0.000 1.297 11 W CB 0.099 29.131 29.460 -0.713 0.000 1.113 11 W HN 0.010 nan 8.180 nan 0.000 0.551 12 L N -1.880 119.269 121.223 -0.123 0.000 2.500 12 L HA 0.053 4.393 4.340 -0.000 0.000 0.219 12 L C 1.705 178.556 176.870 -0.032 0.000 1.057 12 L CA 0.238 55.041 54.840 -0.063 0.000 0.854 12 L CB -0.505 41.483 42.059 -0.119 0.000 1.078 12 L HN -0.216 nan 8.230 nan 0.000 0.480 13 V N -1.022 118.851 119.914 -0.069 0.000 2.627 13 V HA -0.037 4.083 4.120 -0.000 0.000 0.239 13 V C 1.736 177.776 176.094 -0.090 0.000 1.077 13 V CA 0.980 63.241 62.300 -0.064 0.000 1.103 13 V CB -0.133 31.653 31.823 -0.062 0.000 0.802 13 V HN 0.230 nan 8.190 nan 0.000 0.482 14 D N 1.232 121.572 120.400 -0.100 0.000 2.218 14 D HA -0.139 4.501 4.640 -0.000 0.000 0.204 14 D C 2.244 178.451 176.300 -0.154 0.000 0.976 14 D CA 1.961 55.891 54.000 -0.116 0.000 0.853 14 D CB -0.305 40.426 40.800 -0.114 0.000 0.939 14 D HN 0.615 nan 8.370 nan 0.000 0.481 15 T N -3.183 111.276 114.554 -0.159 0.000 3.072 15 T HA 0.178 4.528 4.350 -0.000 0.000 0.266 15 T C 1.778 176.199 174.700 -0.466 0.000 1.127 15 T CA 1.035 63.013 62.100 -0.203 0.000 1.107 15 T CB 0.153 69.000 68.868 -0.035 0.000 0.910 15 T HN 0.234 nan 8.240 nan 0.000 0.513 16 G N 0.345 108.934 108.800 -0.352 0.000 2.195 16 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.246 16 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.246 16 G C 0.555 175.230 174.900 -0.375 0.000 0.984 16 G CA 0.256 45.120 45.100 -0.393 0.000 0.633 16 G HN 0.575 nan 8.290 nan 0.000 0.525 17 Y N 0.095 120.391 120.300 -0.007 0.000 2.490 17 Y HA 0.405 4.955 4.550 -0.000 0.000 0.285 17 Y C 1.906 177.831 175.900 0.042 0.000 1.117 17 Y CA 0.005 58.110 58.100 0.008 0.000 1.262 17 Y CB 0.078 38.535 38.460 -0.005 0.000 1.043 17 Y HN 0.357 nan 8.280 nan 0.000 0.553 18 C N -0.507 118.883 119.300 0.151 0.000 2.507 18 C HA 0.315 4.775 4.460 -0.000 0.000 0.319 18 C C 1.736 176.763 174.990 0.061 0.000 1.208 18 C CA -1.454 57.644 59.018 0.133 0.000 1.619 18 C CB 0.599 28.406 27.740 0.113 0.000 2.230 18 C HN 0.658 nan 8.230 nan 0.000 0.492 19 C N 0.557 119.894 119.300 0.060 0.000 2.563 19 C HA 0.591 5.051 4.460 -0.000 0.000 0.268 19 C C 0.842 175.829 174.990 -0.006 0.000 1.365 19 C CA 0.457 59.486 59.018 0.019 0.000 1.754 19 C CB -1.668 26.084 27.740 0.020 0.000 1.932 19 C HN 1.100 nan 8.230 nan 0.000 0.536 20 A N -0.781 122.034 122.820 -0.008 0.000 2.601 20 A HA 0.840 5.160 4.320 -0.000 0.000 0.291 20 A C -0.431 177.121 177.584 -0.054 0.000 1.075 20 A CA 0.253 52.264 52.037 -0.042 0.000 0.671 20 A CB 0.479 19.450 19.000 -0.047 0.000 1.277 20 A HN 1.530 nan 8.150 nan 0.000 0.417 21 G N -1.620 107.120 108.800 -0.101 0.000 2.550 21 G HA2 0.901 4.861 3.960 -0.000 0.000 0.293 21 G HA3 0.901 4.861 3.960 -0.000 0.000 0.293 21 G C -0.411 174.377 174.900 -0.186 0.000 1.402 21 G CA 0.282 45.315 45.100 -0.112 0.000 0.784 21 G HN 2.177 nan 8.290 nan 0.000 0.482 22 G N -1.511 107.178 108.800 -0.184 0.000 2.495 22 G HA2 0.628 4.588 3.960 -0.000 0.000 0.294 22 G HA3 0.628 4.588 3.960 -0.000 0.000 0.294 22 G C -1.840 172.872 174.900 -0.313 0.000 1.397 22 G CA -0.617 44.302 45.100 -0.303 0.000 0.790 22 G HN 0.889 nan 8.290 nan 0.000 0.486 23 I N 0.140 120.363 120.570 -0.579 0.000 2.619 23 I HA 0.680 4.850 4.170 -0.000 0.000 0.292 23 I C 0.210 175.745 176.117 -0.971 0.000 1.100 23 I CA -1.008 59.833 61.300 -0.766 0.000 1.043 23 I CB 2.217 39.562 38.000 -1.092 0.000 1.239 23 I HN 0.778 nan 8.210 nan 0.000 0.420 24 A N 3.869 126.375 122.820 -0.524 0.000 2.354 24 A HA 0.603 4.923 4.320 -0.000 0.000 0.321 24 A C -0.668 176.935 177.584 0.032 0.000 1.125 24 A CA -0.651 51.244 52.037 -0.237 0.000 0.799 24 A CB 1.324 20.260 19.000 -0.106 0.000 1.293 24 A HN 0.701 nan 8.150 nan 0.000 0.452 25 N N 0.874 119.687 118.700 0.188 0.000 2.470 25 N HA 0.290 5.030 4.740 -0.000 0.000 0.268 25 N C 0.964 176.532 175.510 0.097 0.000 1.136 25 N CA 0.486 53.637 53.050 0.170 0.000 0.961 25 N CB 1.438 40.035 38.487 0.184 0.000 1.067 25 N HN 0.619 nan 8.380 nan 0.000 0.468 26 A N 3.673 126.540 122.820 0.079 0.000 2.067 26 A HA -0.144 4.176 4.320 -0.000 0.000 0.219 26 A C 1.715 179.332 177.584 0.055 0.000 1.158 26 A CA 1.374 53.443 52.037 0.053 0.000 0.661 26 A CB -0.504 18.523 19.000 0.047 0.000 0.801 26 A HN 0.899 nan 8.150 nan 0.000 0.452 27 E N 0.134 120.374 120.200 0.066 0.000 2.274 27 E HA -0.177 4.173 4.350 -0.000 0.000 0.194 27 E C 0.608 177.241 176.600 0.056 0.000 0.996 27 E CA 1.410 57.844 56.400 0.056 0.000 0.840 27 E CB -0.174 29.558 29.700 0.053 0.000 0.772 27 E HN 0.649 nan 8.360 nan 0.000 0.491 28 D N -1.972 118.468 120.400 0.067 0.000 2.497 28 D HA 0.128 4.768 4.640 -0.000 0.000 0.256 28 D C 1.250 177.592 176.300 0.070 0.000 1.273 28 D CA 0.315 54.355 54.000 0.066 0.000 0.812 28 D CB 0.173 41.016 40.800 0.072 0.000 1.190 28 D HN 0.242 nan 8.370 nan 0.000 0.524 29 G N 0.304 109.145 108.800 0.068 0.000 2.184 29 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.264 29 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.264 29 G C 0.181 175.129 174.900 0.081 0.000 0.975 29 G CA 0.337 45.474 45.100 0.062 0.000 0.642 29 G HN 0.455 nan 8.290 nan 0.000 0.536 30 V N 1.596 121.572 119.914 0.105 0.000 2.470 30 V HA 0.340 4.460 4.120 -0.000 0.000 0.276 30 V C 1.285 177.449 176.094 0.117 0.000 1.040 30 V CA -0.436 61.941 62.300 0.129 0.000 1.008 30 V CB 1.522 33.425 31.823 0.133 0.000 0.990 30 V HN 0.269 nan 8.190 nan 0.000 0.477 31 V N 7.237 127.214 119.914 0.106 0.000 2.529 31 V HA 0.020 4.140 4.120 -0.000 0.000 0.292 31 V C 0.785 176.966 176.094 0.145 0.000 1.028 31 V CA 0.568 62.872 62.300 0.007 0.000 1.074 31 V CB -0.032 31.810 31.823 0.032 0.000 0.958 31 V HN 0.928 nan 8.190 nan 0.000 0.481 32 F N 2.442 122.369 119.950 -0.039 0.000 2.706 32 F HA 0.836 5.362 4.527 -0.000 0.000 0.313 32 F C 0.484 176.390 175.800 0.177 0.000 1.096 32 F CA -0.067 57.972 58.000 0.065 0.000 1.219 32 F CB 0.266 39.095 39.000 -0.285 0.000 1.051 32 F HN 0.425 nan 8.300 nan 0.000 0.568 33 A N 1.041 123.614 122.820 -0.413 0.000 2.520 33 A HA 0.903 5.223 4.320 -0.000 0.000 0.298 33 A C -1.199 175.976 177.584 -0.681 0.000 1.051 33 A CA -0.204 51.640 52.037 -0.321 0.000 0.690 33 A CB 1.094 19.888 19.000 -0.343 0.000 1.281 33 A HN 0.867 nan 8.150 nan 0.000 0.402 34 A N 0.309 122.681 122.820 -0.746 0.000 2.574 34 A HA 1.040 5.360 4.320 -0.000 0.000 0.297 34 A C -0.544 176.756 177.584 -0.472 0.000 1.062 34 A CA 0.072 51.597 52.037 -0.852 0.000 0.686 34 A CB 1.277 19.277 19.000 -1.666 0.000 1.285 34 A HN 2.709 nan 8.150 nan 0.000 0.403 35 A N -0.146 122.491 122.820 -0.305 0.000 2.612 35 A HA 1.061 5.381 4.320 -0.000 0.000 0.293 35 A C -0.565 176.948 177.584 -0.117 0.000 1.075 35 A CA 0.058 52.002 52.037 -0.156 0.000 0.680 35 A CB 1.071 20.012 19.000 -0.099 0.000 1.279 35 A HN 2.733 nan 8.150 nan 0.000 0.411 36 A N 0.231 123.011 122.820 -0.066 0.000 2.609 36 A HA 0.669 4.988 4.320 -0.000 0.000 0.291 36 A C 0.123 177.690 177.584 -0.028 0.000 1.096 36 A CA 0.227 52.237 52.037 -0.045 0.000 0.684 36 A CB 0.730 19.710 19.000 -0.033 0.000 1.282 36 A HN 1.277 nan 8.150 nan 0.000 0.412 37 D N 0.161 120.546 120.400 -0.025 0.000 2.263 37 D HA -0.153 4.487 4.640 -0.000 0.000 0.208 37 D C 0.506 176.797 176.300 -0.015 0.000 0.971 37 D CA 1.726 55.712 54.000 -0.024 0.000 0.867 37 D CB -0.097 40.688 40.800 -0.023 0.000 0.929 37 D HN 0.549 nan 8.370 nan 0.000 0.492 38 D N -0.749 119.647 120.400 -0.007 0.000 2.368 38 D HA -0.006 4.634 4.640 -0.000 0.000 0.218 38 D C -0.156 176.151 176.300 0.012 0.000 1.112 38 D CA -0.331 53.670 54.000 0.002 0.000 0.834 38 D CB -0.346 40.457 40.800 0.005 0.000 0.953 38 D HN -0.115 nan 8.370 nan 0.000 0.505 39 D N 0.581 120.988 120.400 0.011 0.000 2.837 39 D HA -0.205 4.435 4.640 -0.000 0.000 0.230 39 D C -0.537 175.795 176.300 0.052 0.000 1.152 39 D CA 1.067 55.084 54.000 0.029 0.000 0.736 39 D CB -1.287 39.531 40.800 0.031 0.000 1.084 39 D HN 0.435 nan 8.370 nan 0.000 0.429 40 D N -0.986 119.442 120.400 0.046 0.000 3.010 40 D HA 0.350 4.989 4.640 -0.000 0.000 0.347 40 D C 1.627 177.966 176.300 0.064 0.000 1.340 40 D CA 0.251 54.295 54.000 0.074 0.000 0.858 40 D CB -0.070 40.766 40.800 0.060 0.000 1.111 40 D HN 0.141 nan 8.370 nan 0.000 0.482 41 G N -0.116 108.701 108.800 0.028 0.000 2.418 41 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.217 41 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.217 41 G C 1.357 176.190 174.900 -0.112 0.000 1.158 41 G CA 0.341 45.386 45.100 -0.092 0.000 0.771 41 G HN 0.422 nan 8.290 nan 0.000 0.545 42 W N 1.251 122.584 121.300 0.055 0.000 2.374 42 W HA -0.003 4.658 4.660 0.001 0.000 0.288 42 W C 3.077 179.664 176.519 0.114 0.000 1.218 42 W CA 1.207 58.605 57.345 0.088 0.000 1.245 42 W CB -0.088 29.423 29.460 0.086 0.000 1.126 42 W HN 0.124 nan 8.180 nan 0.000 0.545 43 S N -0.090 115.775 115.700 0.276 0.000 2.402 43 S HA -0.130 4.340 4.470 -0.000 0.000 0.229 43 S C 1.728 176.398 174.600 0.117 0.000 1.021 43 S CA 1.051 59.358 58.200 0.179 0.000 0.974 43 S CB -0.196 63.074 63.200 0.115 0.000 0.800 43 S HN 0.193 nan 8.310 nan 0.000 0.484 44 K N 0.615 121.062 120.400 0.078 0.000 2.305 44 K HA 0.212 4.532 4.320 -0.000 0.000 0.199 44 K C 1.236 177.862 176.600 0.044 0.000 1.047 44 K CA 0.365 56.678 56.287 0.042 0.000 0.976 44 K CB -0.031 32.472 32.500 0.004 0.000 0.765 44 K HN 0.313 nan 8.250 nan 0.000 0.474 45 L N -0.877 120.374 121.223 0.045 0.000 2.609 45 L HA 0.190 4.530 4.340 -0.000 0.000 0.230 45 L C -0.204 176.790 176.870 0.207 0.000 1.087 45 L CA 0.285 55.141 54.840 0.026 0.000 0.874 45 L CB 0.029 41.974 42.059 -0.190 0.000 1.114 45 L HN 0.052 nan 8.230 nan 0.000 0.488 46 Y N 0.517 120.912 120.300 0.158 0.000 2.479 46 Y HA 0.454 5.004 4.550 -0.001 0.000 0.338 46 Y C -0.816 175.202 175.900 0.196 0.000 1.055 46 Y CA -1.262 56.976 58.100 0.229 0.000 1.023 46 Y CB 1.297 39.994 38.460 0.396 0.000 1.287 46 Y HN -0.103 nan 8.280 nan 0.000 0.447 47 K N 4.525 124.479 120.400 -0.744 0.000 2.468 47 K HA 0.302 4.622 4.320 -0.000 0.000 0.252 47 K C -1.434 174.651 176.600 -0.858 0.000 0.932 47 K CA -0.792 55.105 56.287 -0.650 0.000 0.794 47 K CB 1.593 33.917 32.500 -0.294 0.000 1.241 47 K HN 0.794 nan 8.250 nan 0.000 0.428 48 D N 1.735 121.803 120.400 -0.554 0.000 2.390 48 D HA -0.022 4.618 4.640 -0.000 0.000 0.236 48 D C -0.630 175.655 176.300 -0.025 0.000 1.189 48 D CA 0.505 54.405 54.000 -0.167 0.000 0.887 48 D CB 0.698 41.517 40.800 0.032 0.000 1.198 48 D HN 0.382 nan 8.370 nan 0.000 0.444 49 D N 0.681 121.075 120.400 -0.010 0.000 2.583 49 D HA 0.098 4.738 4.640 -0.000 0.000 0.232 49 D C -0.410 175.846 176.300 -0.073 0.000 1.128 49 D CA 0.952 54.895 54.000 -0.094 0.000 0.859 49 D CB 0.026 40.778 40.800 -0.080 0.000 1.169 49 D HN 0.439 nan 8.370 nan 0.000 0.481 50 H N -1.770 117.183 119.070 -0.195 0.000 2.806 50 H HA 0.474 5.030 4.556 -0.000 0.000 0.367 50 H C -0.721 174.442 175.328 -0.275 0.000 1.136 50 H CA -1.157 54.762 56.048 -0.214 0.000 1.178 50 H CB 1.033 30.661 29.762 -0.225 0.000 1.718 50 H HN 0.208 nan 8.280 nan 0.000 0.540 51 E N 2.046 122.169 120.200 -0.129 0.000 2.316 51 E HA 0.157 4.507 4.350 -0.000 0.000 0.275 51 E C -0.616 175.879 176.600 -0.175 0.000 1.029 51 E CA -0.442 55.859 56.400 -0.164 0.000 0.871 51 E CB 0.562 30.208 29.700 -0.091 0.000 1.022 51 E HN 0.578 nan 8.360 nan 0.000 0.418 52 E N 2.874 122.936 120.200 -0.229 0.000 2.416 52 E HA 0.240 4.590 4.350 -0.000 0.000 0.273 52 E C -1.201 175.365 176.600 -0.057 0.000 0.935 52 E CA -0.844 55.444 56.400 -0.187 0.000 0.784 52 E CB 1.166 30.572 29.700 -0.491 0.000 1.301 52 E HN 0.493 nan 8.360 nan 0.000 0.454 53 D N 1.443 121.865 120.400 0.036 0.000 2.414 53 D HA 0.118 4.758 4.640 -0.000 0.000 0.242 53 D C 0.078 176.422 176.300 0.074 0.000 1.129 53 D CA 0.401 54.433 54.000 0.053 0.000 0.885 53 D CB 0.624 41.468 40.800 0.074 0.000 1.198 53 D HN 0.324 nan 8.370 nan 0.000 0.437 54 T N -0.806 113.775 114.554 0.046 0.000 2.909 54 T HA 0.592 4.942 4.350 -0.000 0.000 0.286 54 T C 0.171 174.901 174.700 0.050 0.000 1.002 54 T CA -0.928 61.204 62.100 0.053 0.000 1.074 54 T CB 0.994 69.880 68.868 0.030 0.000 0.984 54 T HN 0.116 nan 8.240 nan 0.000 0.495 55 I N 1.801 122.402 120.570 0.052 0.000 2.509 55 I HA 0.498 4.668 4.170 -0.000 0.000 0.293 55 I C 1.038 177.172 176.117 0.029 0.000 1.020 55 I CA -0.649 60.675 61.300 0.041 0.000 1.088 55 I CB 1.252 39.278 38.000 0.044 0.000 1.267 55 I HN 1.000 nan 8.210 nan 0.000 0.430 56 G N 3.588 112.401 108.800 0.022 0.000 2.588 56 G HA2 0.257 4.217 3.960 -0.000 0.000 0.281 56 G HA3 0.257 4.217 3.960 -0.000 0.000 0.281 56 G C 0.566 175.475 174.900 0.014 0.000 1.236 56 G CA -0.264 44.846 45.100 0.017 0.000 0.969 56 G HN 0.723 nan 8.290 nan 0.000 0.504 57 E N -0.209 119.998 120.200 0.012 0.000 2.265 57 E HA -0.145 4.205 4.350 -0.000 0.000 0.196 57 E C 1.345 177.949 176.600 0.008 0.000 0.996 57 E CA 1.241 57.646 56.400 0.010 0.000 0.832 57 E CB 0.153 29.859 29.700 0.009 0.000 0.756 57 E HN 0.624 nan 8.360 nan 0.000 0.491 58 D N -1.064 119.341 120.400 0.008 0.000 2.340 58 D HA 0.036 4.676 4.640 -0.000 0.000 0.220 58 D C 1.270 177.573 176.300 0.005 0.000 1.039 58 D CA 0.663 54.667 54.000 0.006 0.000 0.866 58 D CB 0.224 41.027 40.800 0.005 0.000 0.913 58 D HN 0.171 nan 8.370 nan 0.000 0.523 59 G N -0.039 108.766 108.800 0.007 0.000 2.179 59 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.260 59 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.260 59 G C 0.001 174.907 174.900 0.010 0.000 0.977 59 G CA -0.107 44.997 45.100 0.007 0.000 0.641 59 G HN 0.399 nan 8.290 nan 0.000 0.533 60 N N 0.974 119.681 118.700 0.011 0.000 2.524 60 N HA 0.589 5.329 4.740 -0.000 0.000 0.283 60 N C 0.571 176.091 175.510 0.017 0.000 1.142 60 N CA 0.465 53.522 53.050 0.012 0.000 0.984 60 N CB 1.350 39.842 38.487 0.009 0.000 1.155 60 N HN 0.686 nan 8.380 nan 0.000 0.467 61 A N 0.670 123.502 122.820 0.020 0.000 2.520 61 A HA 0.135 4.455 4.320 -0.000 0.000 0.245 61 A C 1.169 178.764 177.584 0.017 0.000 1.072 61 A CA -0.265 51.786 52.037 0.024 0.000 0.761 61 A CB -0.351 18.663 19.000 0.024 0.000 1.004 61 A HN 0.923 nan 8.150 nan 0.000 0.499 62 C N 0.578 119.889 119.300 0.018 0.000 3.642 62 C HA 0.709 5.169 4.460 -0.000 0.000 0.305 62 C C 0.810 175.806 174.990 0.010 0.000 1.492 62 C CA 0.109 59.135 59.018 0.013 0.000 1.809 62 C CB -0.793 26.954 27.740 0.013 0.000 2.639 62 C HN 1.714 nan 8.230 nan 0.000 0.672 63 G N 0.566 109.372 108.800 0.011 0.000 2.323 63 G HA2 0.464 4.424 3.960 -0.000 0.000 0.291 63 G HA3 0.464 4.424 3.960 -0.000 0.000 0.291 63 G C -2.266 172.635 174.900 0.002 0.000 1.278 63 G CA -0.753 44.349 45.100 0.004 0.000 0.860 63 G HN 0.270 nan 8.290 nan 0.000 0.504 64 K N -1.404 118.991 120.400 -0.009 0.000 2.444 64 K HA 0.816 5.136 4.320 -0.000 0.000 0.252 64 K C -1.541 175.037 176.600 -0.036 0.000 0.993 64 K CA -0.985 55.289 56.287 -0.022 0.000 0.847 64 K CB 3.058 35.540 32.500 -0.030 0.000 1.340 64 K HN 0.734 nan 8.250 nan 0.000 0.446 65 V N 0.119 119.993 119.914 -0.065 0.000 3.048 65 V HA 0.330 4.450 4.120 -0.000 0.000 0.303 65 V C -1.321 174.683 176.094 -0.149 0.000 1.214 65 V CA -0.530 61.719 62.300 -0.085 0.000 0.984 65 V CB 2.266 34.050 31.823 -0.066 0.000 1.054 65 V HN 0.822 nan 8.190 nan 0.000 0.430 66 S N 6.471 122.086 115.700 -0.141 0.000 2.499 66 S HA 0.531 5.001 4.470 -0.000 0.000 0.275 66 S C -0.398 174.046 174.600 -0.260 0.000 1.257 66 S CA -0.594 57.492 58.200 -0.190 0.000 1.050 66 S CB 0.054 63.178 63.200 -0.127 0.000 0.937 66 S HN 0.523 nan 8.310 nan 0.000 0.490 67 I N 4.982 125.282 120.570 -0.451 0.000 2.315 67 I HA 0.229 4.399 4.170 -0.000 0.000 0.291 67 I C 0.330 176.193 176.117 -0.424 0.000 1.006 67 I CA -0.455 60.526 61.300 -0.532 0.000 1.265 67 I CB 0.813 38.201 38.000 -1.020 0.000 1.387 67 I HN 0.689 nan 8.210 nan 0.000 0.475 68 N N 5.228 123.802 118.700 -0.211 0.000 2.439 68 N HA 0.144 4.884 4.740 -0.000 0.000 0.249 68 N C 1.002 176.491 175.510 -0.035 0.000 1.003 68 N CA -0.267 52.722 53.050 -0.102 0.000 0.942 68 N CB 1.078 39.547 38.487 -0.030 0.000 1.115 68 N HN 0.423 nan 8.380 nan 0.000 0.505 69 E N 2.357 122.559 120.200 0.003 0.000 2.085 69 E HA -0.273 4.077 4.350 -0.000 0.000 0.194 69 E C 1.612 178.291 176.600 0.131 0.000 0.994 69 E CA 1.476 57.946 56.400 0.117 0.000 0.801 69 E CB -0.138 29.668 29.700 0.177 0.000 0.743 69 E HN 0.771 nan 8.360 nan 0.000 0.453 70 A N 1.395 124.299 122.820 0.140 0.000 1.892 70 A HA -0.243 4.077 4.320 -0.000 0.000 0.218 70 A C 2.415 180.048 177.584 0.082 0.000 1.188 70 A CA 2.017 54.126 52.037 0.119 0.000 0.631 70 A CB -0.637 18.441 19.000 0.130 0.000 0.822 70 A HN 0.159 nan 8.150 nan 0.000 0.447 71 S N -0.447 115.294 115.700 0.068 0.000 2.370 71 S HA -0.195 4.275 4.470 -0.000 0.000 0.226 71 S C 2.243 176.878 174.600 0.058 0.000 1.033 71 S CA 2.093 60.324 58.200 0.051 0.000 1.011 71 S CB -0.807 62.413 63.200 0.033 0.000 0.852 71 S HN 0.937 nan 8.310 nan 0.000 0.457 72 T N 0.792 115.394 114.554 0.080 0.000 2.821 72 T HA 0.077 4.427 4.350 -0.000 0.000 0.267 72 T C 1.743 176.487 174.700 0.073 0.000 1.046 72 T CA 0.825 62.986 62.100 0.102 0.000 1.139 72 T CB -0.626 68.357 68.868 0.192 0.000 0.871 72 T HN 0.346 nan 8.240 nan 0.000 0.454 73 I N 1.184 121.793 120.570 0.065 0.000 2.179 73 I HA -0.093 4.076 4.170 -0.000 0.000 0.242 73 I C 2.892 179.021 176.117 0.019 0.000 1.088 73 I CA 1.593 62.909 61.300 0.027 0.000 1.357 73 I CB -0.342 37.672 38.000 0.023 0.000 1.051 73 I HN 0.258 nan 8.210 nan 0.000 0.409 74 K N 1.253 121.672 120.400 0.033 0.000 2.057 74 K HA -0.180 4.140 4.320 -0.000 0.000 0.207 74 K C 2.196 178.812 176.600 0.028 0.000 1.049 74 K CA 1.458 57.762 56.287 0.030 0.000 0.931 74 K CB -0.111 32.412 32.500 0.038 0.000 0.714 74 K HN 0.292 nan 8.250 nan 0.000 0.440 75 A N 1.066 123.906 122.820 0.033 0.000 1.902 75 A HA -0.109 4.211 4.320 -0.000 0.000 0.217 75 A C 2.349 179.948 177.584 0.025 0.000 1.181 75 A CA 1.863 53.919 52.037 0.031 0.000 0.623 75 A CB -0.918 18.105 19.000 0.039 0.000 0.818 75 A HN 0.479 nan 8.150 nan 0.000 0.443 76 A N -0.769 122.063 122.820 0.020 0.000 1.908 76 A HA -0.042 4.278 4.320 -0.000 0.000 0.218 76 A C 2.249 179.835 177.584 0.004 0.000 1.181 76 A CA 2.030 54.071 52.037 0.007 0.000 0.627 76 A CB -0.816 18.177 19.000 -0.010 0.000 0.818 76 A HN 0.405 nan 8.150 nan 0.000 0.445 77 V N -0.128 119.789 119.914 0.004 0.000 2.446 77 V HA -0.124 3.996 4.120 -0.000 0.000 0.244 77 V C 2.012 178.118 176.094 0.019 0.000 1.039 77 V CA 2.097 64.401 62.300 0.007 0.000 1.045 77 V CB -0.571 31.253 31.823 0.002 0.000 0.681 77 V HN 0.465 nan 8.190 nan 0.000 0.459 78 D N -0.113 120.300 120.400 0.022 0.000 2.162 78 D HA -0.073 4.567 4.640 -0.000 0.000 0.203 78 D C 1.489 177.804 176.300 0.025 0.000 0.967 78 D CA 1.109 55.124 54.000 0.025 0.000 0.840 78 D CB -0.035 40.780 40.800 0.026 0.000 0.972 78 D HN 0.405 nan 8.370 nan 0.000 0.482 79 D N -1.389 119.025 120.400 0.023 0.000 2.449 79 D HA 0.170 4.809 4.640 -0.000 0.000 0.210 79 D C 1.241 177.554 176.300 0.021 0.000 1.094 79 D CA 0.497 54.510 54.000 0.022 0.000 0.846 79 D CB 0.725 41.538 40.800 0.022 0.000 1.003 79 D HN 0.150 nan 8.370 nan 0.000 0.504 80 G N 1.407 110.219 108.800 0.019 0.000 2.225 80 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.267 80 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.267 80 G C 0.196 175.106 174.900 0.016 0.000 1.024 80 G CA 0.906 46.016 45.100 0.017 0.000 0.784 80 G HN 0.479 nan 8.290 nan 0.000 0.507 81 S N -1.377 114.334 115.700 0.018 0.000 2.543 81 S HA 0.809 5.279 4.470 -0.000 0.000 0.273 81 S C -0.479 174.138 174.600 0.028 0.000 1.152 81 S CA 0.588 58.800 58.200 0.021 0.000 0.910 81 S CB 1.522 64.735 63.200 0.022 0.000 1.105 81 S HN 1.923 nan 8.310 nan 0.000 0.465 82 A N 5.297 128.137 122.820 0.034 0.000 2.332 82 A HA 0.739 5.059 4.320 -0.000 0.000 0.300 82 A C -1.563 176.056 177.584 0.058 0.000 1.153 82 A CA -1.543 50.526 52.037 0.052 0.000 0.764 82 A CB 0.863 19.899 19.000 0.061 0.000 1.174 82 A HN 0.680 nan 8.150 nan 0.000 0.467 83 P HA -0.110 nan 4.420 nan 0.000 0.218 83 P C 0.256 177.600 177.300 0.073 0.000 1.148 83 P CA 1.423 64.555 63.100 0.053 0.000 0.822 83 P CB 0.182 31.908 31.700 0.043 0.000 0.784 84 N N -0.943 117.824 118.700 0.112 0.000 2.377 84 N HA 0.404 5.144 4.740 -0.000 0.000 0.259 84 N C -0.105 175.584 175.510 0.298 0.000 1.332 84 N CA 0.277 53.431 53.050 0.173 0.000 0.877 84 N CB 1.184 39.761 38.487 0.151 0.000 1.299 84 N HN 0.136 nan 8.380 nan 0.000 0.501 85 G N -0.117 108.787 108.800 0.173 0.000 2.730 85 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.686 85 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.686 85 G C -0.884 174.081 174.900 0.110 0.000 1.343 85 G CA -0.960 44.180 45.100 0.067 0.000 0.826 85 G HN 0.053 nan 8.290 nan 0.000 0.582 86 V N 0.780 120.676 119.914 -0.031 0.000 2.407 86 V HA 0.683 4.802 4.120 -0.000 0.000 0.278 86 V C -0.344 175.753 176.094 0.006 0.000 1.037 86 V CA -0.068 62.268 62.300 0.060 0.000 0.900 86 V CB 1.306 33.136 31.823 0.012 0.000 0.983 86 V HN 0.640 nan 8.190 nan 0.000 0.459 87 W N 5.470 126.848 121.300 0.131 0.000 2.538 87 W HA 0.759 5.420 4.660 0.001 0.000 0.322 87 W C -0.561 176.059 176.519 0.168 0.000 1.028 87 W CA -0.409 57.046 57.345 0.184 0.000 1.228 87 W CB 1.372 30.935 29.460 0.171 0.000 1.356 87 W HN 0.315 nan 8.180 nan 0.000 0.452 88 I N 3.232 124.035 120.570 0.387 0.000 2.478 88 I HA 0.455 4.625 4.170 -0.000 0.000 0.287 88 I C 0.943 177.199 176.117 0.232 0.000 1.042 88 I CA -0.886 60.562 61.300 0.247 0.000 1.067 88 I CB 1.870 39.921 38.000 0.086 0.000 1.233 88 I HN 0.724 nan 8.210 nan 0.000 0.431 89 G N 4.150 113.051 108.800 0.167 0.000 2.283 89 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.280 89 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.280 89 G C 1.011 175.947 174.900 0.060 0.000 1.029 89 G CA 0.629 45.789 45.100 0.099 0.000 0.840 89 G HN 1.605 nan 8.290 nan 0.000 0.505 90 G N -1.805 107.049 108.800 0.089 0.000 2.179 90 G HA2 -0.106 3.853 3.960 -0.000 0.000 0.260 90 G HA3 -0.106 3.853 3.960 -0.000 0.000 0.260 90 G C 0.321 175.363 174.900 0.236 0.000 0.977 90 G CA 1.298 46.391 45.100 -0.013 0.000 0.641 90 G HN 1.853 nan 8.290 nan 0.000 0.533 91 Q N 0.643 120.547 119.800 0.174 0.000 2.256 91 Q HA 0.660 5.000 4.340 -0.000 0.000 0.257 91 Q C 0.064 175.859 176.000 -0.341 0.000 0.936 91 Q CA -0.719 55.032 55.803 -0.085 0.000 0.903 91 Q CB 0.884 29.499 28.738 -0.206 0.000 1.263 91 Q HN 0.303 nan 8.270 nan 0.000 0.440 92 K N 3.421 123.300 120.400 -0.869 0.000 2.234 92 K HA 0.284 4.604 4.320 -0.000 0.000 0.282 92 K C -1.337 174.742 176.600 -0.868 0.000 1.039 92 K CA -0.281 55.211 56.287 -1.324 0.000 0.928 92 K CB 0.482 32.000 32.500 -1.637 0.000 1.039 92 K HN 0.673 nan 8.250 nan 0.000 0.470 93 Y N 1.588 121.570 120.300 -0.531 0.000 2.570 93 Y HA 0.300 4.850 4.550 -0.000 0.000 0.345 93 Y C -0.164 175.582 175.900 -0.258 0.000 1.014 93 Y CA -0.919 56.990 58.100 -0.318 0.000 1.063 93 Y CB 1.794 40.111 38.460 -0.239 0.000 1.272 93 Y HN 0.413 nan 8.280 nan 0.000 0.477 94 K N 1.302 121.694 120.400 -0.014 0.000 2.159 94 K HA 0.522 4.842 4.320 -0.000 0.000 0.266 94 K C -1.247 175.353 176.600 -0.001 0.000 0.975 94 K CA -0.590 55.682 56.287 -0.025 0.000 0.865 94 K CB 1.111 33.588 32.500 -0.038 0.000 1.087 94 K HN 0.544 nan 8.250 nan 0.000 0.446 95 V N 5.524 125.435 119.914 -0.005 0.000 2.425 95 V HA -0.051 4.069 4.120 -0.000 0.000 0.276 95 V C 1.051 177.143 176.094 -0.003 0.000 1.017 95 V CA 0.137 62.432 62.300 -0.007 0.000 1.062 95 V CB 0.850 32.672 31.823 -0.002 0.000 0.997 95 V HN 0.742 nan 8.190 nan 0.000 0.476 96 V N 5.098 125.010 119.914 -0.003 0.000 2.672 96 V HA 0.245 4.365 4.120 -0.000 0.000 0.242 96 V C 0.989 177.087 176.094 0.007 0.000 1.059 96 V CA 0.765 63.067 62.300 0.003 0.000 1.081 96 V CB 0.181 32.009 31.823 0.009 0.000 0.752 96 V HN 0.839 nan 8.190 nan 0.000 0.472 97 R N 0.738 121.241 120.500 0.005 0.000 2.659 97 R HA 0.325 4.665 4.340 -0.000 0.000 0.290 97 R C -3.050 173.253 176.300 0.005 0.000 1.253 97 R CA -1.046 55.059 56.100 0.009 0.000 1.010 97 R CB 2.175 32.483 30.300 0.012 0.000 1.236 97 R HN 0.173 nan 8.270 nan 0.000 0.413 98 P HA 0.318 nan 4.420 nan 0.000 0.282 98 P C -1.315 176.001 177.300 0.027 0.000 1.259 98 P CA -0.515 62.592 63.100 0.012 0.000 0.826 98 P CB 1.386 33.096 31.700 0.017 0.000 1.064 99 E N 0.862 121.084 120.200 0.037 0.000 2.281 99 E HA 0.254 4.604 4.350 -0.000 0.000 0.266 99 E C -0.690 175.976 176.600 0.110 0.000 0.893 99 E CA -0.902 55.549 56.400 0.085 0.000 0.798 99 E CB 1.665 31.436 29.700 0.118 0.000 1.245 99 E HN 0.202 nan 8.360 nan 0.000 0.410 100 K N 0.946 121.406 120.400 0.099 0.000 2.249 100 K HA 0.330 4.650 4.320 -0.000 0.000 0.280 100 K C 0.822 177.488 176.600 0.110 0.000 1.033 100 K CA -0.076 56.266 56.287 0.092 0.000 0.946 100 K CB 1.252 33.788 32.500 0.060 0.000 1.005 100 K HN 0.869 nan 8.250 nan 0.000 0.469 101 G N 2.891 111.755 108.800 0.106 0.000 2.273 101 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.280 101 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.280 101 G C -0.190 174.762 174.900 0.085 0.000 1.047 101 G CA -0.058 45.083 45.100 0.068 0.000 0.869 101 G HN 0.577 nan 8.290 nan 0.000 0.502 102 F N 1.189 121.155 119.950 0.027 0.000 2.504 102 F HA 0.440 4.967 4.527 -0.000 0.000 0.369 102 F C 0.794 176.600 175.800 0.010 0.000 1.082 102 F CA -0.345 57.680 58.000 0.042 0.000 1.216 102 F CB 0.597 39.652 39.000 0.091 0.000 1.108 102 F HN 0.271 nan 8.300 nan 0.000 0.554 103 E N 6.304 126.120 120.200 -0.640 0.000 2.130 103 E HA 0.086 4.436 4.350 -0.000 0.000 0.284 103 E C -1.690 174.679 176.600 -0.385 0.000 1.018 103 E CA -0.453 55.686 56.400 -0.435 0.000 0.817 103 E CB 1.096 30.587 29.700 -0.348 0.000 1.078 103 E HN 0.571 nan 8.360 nan 0.000 0.396 104 Y N 5.592 125.761 120.300 -0.217 0.000 2.326 104 Y HA 0.170 4.720 4.550 -0.000 0.000 0.329 104 Y C 0.262 176.142 175.900 -0.032 0.000 0.973 104 Y CA -0.709 57.396 58.100 0.008 0.000 1.162 104 Y CB 0.269 38.934 38.460 0.342 0.000 1.147 104 Y HN 0.580 nan 8.280 nan 0.000 0.456 105 N N 2.250 120.620 118.700 -0.549 0.000 1.276 105 N HA -0.339 4.401 4.740 -0.000 0.000 0.137 105 N C -0.098 175.277 175.510 -0.226 0.000 0.642 105 N CA 2.012 54.820 53.050 -0.405 0.000 0.986 105 N CB -0.717 37.481 38.487 -0.482 0.000 1.277 105 N HN 0.821 nan 8.380 nan 0.000 0.495 106 D N 0.608 120.912 120.400 -0.160 0.000 2.388 106 D HA 0.256 4.896 4.640 -0.000 0.000 0.221 106 D C -0.118 176.083 176.300 -0.165 0.000 1.133 106 D CA 0.112 54.040 54.000 -0.120 0.000 0.831 106 D CB -0.271 40.497 40.800 -0.053 0.000 0.962 106 D HN 0.231 nan 8.370 nan 0.000 0.502 107 C N -0.067 119.079 119.300 -0.257 0.000 2.470 107 C HA 0.719 5.179 4.460 -0.000 0.000 0.341 107 C C 0.587 175.196 174.990 -0.636 0.000 1.190 107 C CA -0.720 57.970 59.018 -0.546 0.000 1.904 107 C CB 1.773 29.081 27.740 -0.720 0.000 2.354 107 C HN 0.263 nan 8.230 nan 0.000 0.509 108 T N 0.370 114.455 114.554 -0.783 0.000 2.881 108 T HA 0.764 5.114 4.350 -0.000 0.000 0.290 108 T C -1.232 173.138 174.700 -0.549 0.000 1.000 108 T CA -0.220 61.549 62.100 -0.552 0.000 0.978 108 T CB 0.450 69.163 68.868 -0.258 0.000 0.997 108 T HN 0.392 nan 8.240 nan 0.000 0.443 109 F N 1.245 121.241 119.950 0.077 0.000 2.593 109 F HA 0.602 5.129 4.527 -0.000 0.000 0.320 109 F C -0.059 175.790 175.800 0.082 0.000 1.060 109 F CA -1.306 56.730 58.000 0.060 0.000 0.940 109 F CB 1.526 40.564 39.000 0.062 0.000 1.268 109 F HN 0.456 nan 8.300 nan 0.000 0.475 110 D N 2.605 123.159 120.400 0.255 0.000 2.274 110 D HA 0.435 5.075 4.640 -0.000 0.000 0.239 110 D C -0.263 176.100 176.300 0.104 0.000 1.104 110 D CA -0.001 54.091 54.000 0.153 0.000 0.840 110 D CB 1.262 42.120 40.800 0.096 0.000 1.100 110 D HN 0.502 nan 8.370 nan 0.000 0.477 111 I N -1.404 119.204 120.570 0.063 0.000 2.646 111 I HA 0.693 4.863 4.170 -0.000 0.000 0.299 111 I C -0.539 175.563 176.117 -0.024 0.000 1.036 111 I CA -0.456 60.830 61.300 -0.023 0.000 1.074 111 I CB 2.429 40.349 38.000 -0.133 0.000 1.258 111 I HN 0.048 nan 8.210 nan 0.000 0.430 115 A N 2.065 124.932 122.820 0.077 0.000 2.413 115 A HA 1.053 5.373 4.320 -0.000 0.000 0.307 115 A C -0.540 177.047 177.584 0.004 0.000 1.087 115 A CA -0.663 51.407 52.037 0.055 0.000 0.750 115 A CB 1.431 20.440 19.000 0.015 0.000 1.296 115 A HN 1.077 nan 8.150 nan 0.000 0.423 116 R N -0.209 120.215 120.500 -0.127 0.000 2.922 116 R HA 0.758 5.098 4.340 -0.000 0.000 0.256 116 R C -0.240 175.946 176.300 -0.189 0.000 1.138 116 R CA -0.077 55.851 56.100 -0.285 0.000 0.995 116 R CB 0.944 30.900 30.300 -0.574 0.000 1.226 116 R HN 0.846 nan 8.270 nan 0.000 0.481 117 S N 0.315 115.904 115.700 -0.185 0.000 2.516 117 S HA 0.153 4.623 4.470 -0.000 0.000 0.282 117 S C -0.118 174.410 174.600 -0.120 0.000 1.286 117 S CA -0.212 57.914 58.200 -0.122 0.000 1.066 117 S CB 0.306 63.443 63.200 -0.105 0.000 0.884 117 S HN 0.752 nan 8.310 nan 0.000 0.491 118 K N 1.291 121.645 120.400 -0.075 0.000 3.160 118 K HA -0.121 4.198 4.320 -0.000 0.000 0.280 118 K C 0.365 176.909 176.600 -0.094 0.000 1.154 118 K CA 1.092 57.346 56.287 -0.054 0.000 0.822 118 K CB -1.658 30.813 32.500 -0.049 0.000 1.239 118 K HN 1.288 nan 8.250 nan 0.000 0.489 119 G N -2.543 106.156 108.800 -0.170 0.000 2.340 119 G HA2 0.631 4.590 3.960 -0.000 0.000 0.299 119 G HA3 0.631 4.590 3.960 -0.000 0.000 0.299 119 G C -0.611 173.919 174.900 -0.617 0.000 1.291 119 G CA -0.153 44.685 45.100 -0.436 0.000 0.841 119 G HN 0.608 nan 8.290 nan 0.000 0.500 120 G N -1.923 106.196 108.800 -1.135 0.000 2.554 120 G HA2 0.904 4.864 3.960 -0.000 0.000 0.306 120 G HA3 0.904 4.864 3.960 -0.000 0.000 0.306 120 G C -1.385 173.207 174.900 -0.514 0.000 1.320 120 G CA 0.457 45.183 45.100 -0.623 0.000 0.800 120 G HN 2.103 nan 8.290 nan 0.000 0.481 121 A N -0.488 122.091 122.820 -0.403 0.000 2.520 121 A HA 0.797 5.117 4.320 -0.000 0.000 0.298 121 A C -1.408 175.913 177.584 -0.440 0.000 1.051 121 A CA -0.601 51.170 52.037 -0.443 0.000 0.690 121 A CB 1.196 19.762 19.000 -0.724 0.000 1.281 121 A HN 0.827 nan 8.150 nan 0.000 0.402 122 H N 0.753 119.785 119.070 -0.063 0.000 2.467 122 H HA 0.634 5.189 4.556 -0.000 0.000 0.326 122 H C -0.740 174.507 175.328 -0.134 0.000 1.094 122 H CA -0.293 55.701 56.048 -0.090 0.000 1.253 122 H CB 1.431 31.142 29.762 -0.085 0.000 1.439 122 H HN 0.509 nan 8.280 nan 0.000 0.479 123 L N 4.858 126.062 121.223 -0.032 0.000 2.313 123 L HA 0.490 4.830 4.340 -0.000 0.000 0.283 123 L C -0.608 176.211 176.870 -0.084 0.000 1.013 123 L CA -0.430 54.364 54.840 -0.077 0.000 0.816 123 L CB 1.353 43.361 42.059 -0.086 0.000 1.236 123 L HN 0.538 nan 8.230 nan 0.000 0.419 124 I N 3.569 124.059 120.570 -0.134 0.000 2.448 124 I HA 0.296 4.466 4.170 -0.000 0.000 0.281 124 I C -0.287 175.717 176.117 -0.189 0.000 1.027 124 I CA -0.533 60.648 61.300 -0.199 0.000 1.111 124 I CB 1.952 39.728 38.000 -0.373 0.000 1.236 124 I HN 0.565 nan 8.210 nan 0.000 0.452 125 K N 5.408 125.769 120.400 -0.066 0.000 2.258 125 K HA 0.397 4.717 4.320 -0.000 0.000 0.284 125 K C 0.109 176.773 176.600 0.107 0.000 1.051 125 K CA -0.319 55.966 56.287 -0.003 0.000 0.923 125 K CB 1.094 33.616 32.500 0.036 0.000 1.046 125 K HN 0.696 nan 8.250 nan 0.000 0.474 126 T N 1.597 116.210 114.554 0.098 0.000 2.913 126 T HA 0.262 4.612 4.350 -0.000 0.000 0.287 126 T C -1.854 172.968 174.700 0.203 0.000 1.008 126 T CA -1.835 60.425 62.100 0.267 0.000 1.067 126 T CB 1.247 70.244 68.868 0.216 0.000 0.996 126 T HN 0.385 nan 8.240 nan 0.000 0.513 127 P HA -0.051 nan 4.420 nan 0.000 0.217 127 P C 0.629 178.000 177.300 0.120 0.000 1.148 127 P CA 1.159 64.336 63.100 0.127 0.000 0.828 127 P CB -0.151 31.611 31.700 0.105 0.000 0.783 128 N N -1.973 116.815 118.700 0.148 0.000 2.268 128 N HA 0.262 5.002 4.740 -0.000 0.000 0.204 128 N C 0.651 176.209 175.510 0.080 0.000 1.124 128 N CA 0.438 53.541 53.050 0.090 0.000 0.838 128 N CB 0.208 38.729 38.487 0.057 0.000 0.994 128 N HN 0.056 nan 8.380 nan 0.000 0.489 129 G N -0.125 108.729 108.800 0.090 0.000 2.135 129 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.183 129 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.183 129 G C -0.292 174.658 174.900 0.082 0.000 1.004 129 G CA -0.531 44.616 45.100 0.079 0.000 0.677 129 G HN 0.233 nan 8.290 nan 0.000 0.512 130 S N -0.286 115.451 115.700 0.061 0.000 2.509 130 S HA 0.766 5.236 4.470 -0.000 0.000 0.297 130 S C 0.162 174.726 174.600 -0.061 0.000 1.118 130 S CA -0.467 57.735 58.200 0.003 0.000 1.074 130 S CB 1.630 64.793 63.200 -0.063 0.000 1.038 130 S HN 0.380 nan 8.310 nan 0.000 0.498 131 I N 2.571 123.080 120.570 -0.103 0.000 2.382 131 I HA 0.279 4.449 4.170 -0.000 0.000 0.285 131 I C -0.577 175.419 176.117 -0.202 0.000 1.007 131 I CA -0.741 60.481 61.300 -0.131 0.000 1.142 131 I CB 1.387 39.333 38.000 -0.089 0.000 1.289 131 I HN 0.245 nan 8.210 nan 0.000 0.453 132 V N 7.662 127.444 119.914 -0.219 0.000 2.555 132 V HA 0.232 4.352 4.120 -0.000 0.000 0.286 132 V C 0.270 176.288 176.094 -0.126 0.000 1.044 132 V CA 0.141 62.333 62.300 -0.180 0.000 1.026 132 V CB 1.107 32.821 31.823 -0.182 0.000 0.981 132 V HN 0.461 nan 8.190 nan 0.000 0.480 133 I N 4.379 124.883 120.570 -0.109 0.000 2.389 133 I HA 0.695 4.865 4.170 -0.000 0.000 0.288 133 I C 0.060 176.142 176.117 -0.059 0.000 0.999 133 I CA -0.385 60.851 61.300 -0.107 0.000 1.129 133 I CB 1.758 39.667 38.000 -0.152 0.000 1.288 133 I HN 0.650 nan 8.210 nan 0.000 0.444 134 A N 7.948 130.759 122.820 -0.015 0.000 2.357 134 A HA 0.761 5.081 4.320 -0.000 0.000 0.295 134 A C -0.860 176.759 177.584 0.059 0.000 1.121 134 A CA -0.459 51.610 52.037 0.052 0.000 0.742 134 A CB 0.793 19.873 19.000 0.135 0.000 1.181 134 A HN 0.659 nan 8.150 nan 0.000 0.454 135 L N 2.970 124.205 121.223 0.020 0.000 2.325 135 L HA 0.641 4.981 4.340 -0.000 0.000 0.279 135 L C -0.392 176.541 176.870 0.104 0.000 1.054 135 L CA -0.832 54.002 54.840 -0.010 0.000 0.804 135 L CB 1.077 43.111 42.059 -0.041 0.000 1.200 135 L HN 0.830 nan 8.230 nan 0.000 0.436 136 Y N -0.468 119.835 120.300 0.005 0.000 2.536 136 Y HA 0.692 5.242 4.550 -0.000 0.000 0.347 136 Y C -1.174 174.739 175.900 0.022 0.000 1.000 136 Y CA -1.348 56.769 58.100 0.028 0.000 1.051 136 Y CB 1.675 40.168 38.460 0.055 0.000 1.259 136 Y HN 0.404 nan 8.280 nan 0.000 0.468 137 D N 2.026 122.485 120.400 0.098 0.000 2.549 137 D HA 0.221 4.861 4.640 -0.000 0.000 0.251 137 D C -0.028 176.334 176.300 0.104 0.000 1.153 137 D CA -0.400 53.607 54.000 0.012 0.000 0.861 137 D CB 1.765 42.564 40.800 -0.002 0.000 1.207 137 D HN 0.878 nan 8.370 nan 0.000 0.543 138 E N 1.716 121.975 120.200 0.098 0.000 2.268 138 E HA -0.113 4.237 4.350 -0.000 0.000 0.195 138 E C 0.859 177.494 176.600 0.058 0.000 0.995 138 E CA 0.743 57.212 56.400 0.115 0.000 0.836 138 E CB 0.410 30.175 29.700 0.108 0.000 0.763 138 E HN 0.590 nan 8.360 nan 0.000 0.491 139 E N 0.476 120.693 120.200 0.028 0.000 2.418 139 E HA -0.094 4.256 4.350 -0.000 0.000 0.197 139 E C 0.874 177.485 176.600 0.018 0.000 1.026 139 E CA 0.573 56.981 56.400 0.014 0.000 0.862 139 E CB 0.147 29.845 29.700 -0.004 0.000 0.799 139 E HN 0.089 nan 8.360 nan 0.000 0.518 140 K N 0.752 121.171 120.400 0.030 0.000 2.498 140 K HA 0.038 4.358 4.320 -0.000 0.000 0.207 140 K C -0.464 176.159 176.600 0.037 0.000 1.033 140 K CA 0.027 56.330 56.287 0.027 0.000 1.138 140 K CB 0.701 33.216 32.500 0.024 0.000 0.860 140 K HN -0.053 nan 8.250 nan 0.000 0.490 141 E N -0.331 119.897 120.200 0.046 0.000 3.070 141 E HA -0.232 4.118 4.350 -0.000 0.000 0.285 141 E C -0.615 176.027 176.600 0.071 0.000 0.972 141 E CA 0.993 57.422 56.400 0.048 0.000 0.915 141 E CB -1.950 27.767 29.700 0.029 0.000 1.466 141 E HN 0.538 nan 8.360 nan 0.000 0.432 142 Q N 0.636 120.500 119.800 0.107 0.000 2.205 142 Q HA 0.505 4.845 4.340 -0.000 0.000 0.249 142 Q C 0.012 176.093 176.000 0.135 0.000 0.948 142 Q CA -0.326 55.562 55.803 0.142 0.000 0.895 142 Q CB 1.129 29.986 28.738 0.199 0.000 1.249 142 Q HN 0.238 nan 8.270 nan 0.000 0.458 143 D N -1.919 118.482 120.400 0.002 0.000 2.552 143 D HA 0.158 4.798 4.640 -0.000 0.000 0.239 143 D C 0.124 176.055 176.300 -0.615 0.000 1.139 143 D CA -0.907 52.988 54.000 -0.176 0.000 0.914 143 D CB 0.916 41.668 40.800 -0.079 0.000 1.461 143 D HN 0.470 nan 8.370 nan 0.000 0.462 144 K N -0.036 119.911 120.400 -0.756 0.000 2.147 144 K HA -0.061 4.259 4.320 -0.000 0.000 0.205 144 K C 1.672 178.098 176.600 -0.290 0.000 1.049 144 K CA 1.259 57.079 56.287 -0.778 0.000 0.936 144 K CB -0.582 31.725 32.500 -0.321 0.000 0.722 144 K HN 0.434 nan 8.250 nan 0.000 0.446 145 G N 1.532 110.199 108.800 -0.221 0.000 2.434 145 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.214 145 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.214 145 G C 1.131 175.900 174.900 -0.217 0.000 1.202 145 G CA 1.048 46.043 45.100 -0.175 0.000 0.788 145 G HN 0.429 nan 8.290 nan 0.000 0.539 146 N N 0.608 119.185 118.700 -0.206 0.000 2.188 146 N HA -0.092 4.648 4.740 -0.000 0.000 0.184 146 N C 2.557 177.894 175.510 -0.287 0.000 1.018 146 N CA 1.438 54.309 53.050 -0.298 0.000 0.858 146 N CB -0.045 38.311 38.487 -0.217 0.000 0.989 146 N HN 0.432 nan 8.380 nan 0.000 0.426 147 S N 1.089 116.707 115.700 -0.136 0.000 2.368 147 S HA -0.197 4.273 4.470 -0.000 0.000 0.225 147 S C 1.903 176.373 174.600 -0.216 0.000 1.030 147 S CA 0.748 58.939 58.200 -0.016 0.000 0.999 147 S CB -0.348 62.946 63.200 0.158 0.000 0.844 147 S HN 0.277 nan 8.310 nan 0.000 0.459 148 R N 1.169 121.340 120.500 -0.548 0.000 2.091 148 R HA -0.104 4.235 4.340 -0.000 0.000 0.238 148 R C 2.130 178.139 176.300 -0.484 0.000 1.136 148 R CA 1.964 57.506 56.100 -0.930 0.000 0.959 148 R CB -1.003 28.774 30.300 -0.872 0.000 0.856 148 R HN 0.504 nan 8.270 nan 0.000 0.437 149 T N -0.202 114.149 114.554 -0.339 0.000 2.746 149 T HA -0.140 4.210 4.350 -0.000 0.000 0.267 149 T C 1.813 176.407 174.700 -0.178 0.000 1.039 149 T CA 1.638 63.595 62.100 -0.238 0.000 1.142 149 T CB -0.261 68.492 68.868 -0.193 0.000 0.866 149 T HN 0.289 nan 8.240 nan 0.000 0.444 150 S N 0.712 116.317 115.700 -0.159 0.000 2.383 150 S HA -0.003 4.467 4.470 -0.000 0.000 0.227 150 S C 2.379 177.011 174.600 0.054 0.000 1.026 150 S CA 1.159 59.363 58.200 0.006 0.000 0.981 150 S CB -0.458 62.798 63.200 0.094 0.000 0.818 150 S HN 0.510 nan 8.310 nan 0.000 0.472 151 A N 1.380 124.167 122.820 -0.055 0.000 1.902 151 A HA 0.062 4.382 4.320 -0.000 0.000 0.217 151 A C 2.188 179.680 177.584 -0.152 0.000 1.181 151 A CA 1.334 53.341 52.037 -0.050 0.000 0.623 151 A CB -0.783 18.143 19.000 -0.123 0.000 0.818 151 A HN 0.563 nan 8.150 nan 0.000 0.443 152 L N -0.771 120.262 121.223 -0.316 0.000 2.046 152 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 152 L C 3.124 179.806 176.870 -0.313 0.000 1.077 152 L CA 1.104 55.620 54.840 -0.540 0.000 0.747 152 L CB -0.539 40.925 42.059 -0.992 0.000 0.896 152 L HN 0.441 nan 8.230 nan 0.000 0.432 153 A N -0.334 122.466 122.820 -0.033 0.000 1.908 153 A HA -0.277 4.042 4.320 -0.000 0.000 0.218 153 A C 2.176 179.959 177.584 0.333 0.000 1.181 153 A CA 1.626 53.864 52.037 0.335 0.000 0.627 153 A CB -0.826 18.445 19.000 0.452 0.000 0.818 153 A HN 0.392 nan 8.150 nan 0.000 0.445 154 F N 1.015 121.002 119.950 0.062 0.000 2.134 154 F HA -0.046 4.480 4.527 -0.000 0.000 0.299 154 F C 2.542 178.221 175.800 -0.202 0.000 1.097 154 F CA 0.770 58.667 58.000 -0.173 0.000 1.264 154 F CB -0.798 38.170 39.000 -0.054 0.000 1.001 154 F HN 0.251 nan 8.300 nan 0.000 0.479 155 A N -0.225 122.423 122.820 -0.287 0.000 1.933 155 A HA -0.232 4.088 4.320 -0.000 0.000 0.218 155 A C 2.272 179.782 177.584 -0.122 0.000 1.175 155 A CA 1.702 53.438 52.037 -0.502 0.000 0.628 155 A CB -0.985 17.414 19.000 -1.001 0.000 0.814 155 A HN 0.557 nan 8.150 nan 0.000 0.444 156 E N -1.547 118.762 120.200 0.181 0.000 2.077 156 E HA -0.250 4.100 4.350 -0.000 0.000 0.193 156 E C 1.853 178.635 176.600 0.303 0.000 0.989 156 E CA 1.471 58.162 56.400 0.485 0.000 0.800 156 E CB -0.353 29.711 29.700 0.606 0.000 0.746 156 E HN 0.674 nan 8.360 nan 0.000 0.452 157 Y N 1.395 121.674 120.300 -0.035 0.000 2.181 157 Y HA -0.189 4.361 4.550 -0.000 0.000 0.288 157 Y C 1.918 177.750 175.900 -0.113 0.000 1.146 157 Y CA 1.548 59.556 58.100 -0.153 0.000 1.164 157 Y CB -0.376 37.687 38.460 -0.662 0.000 0.982 157 Y HN 0.044 nan 8.280 nan 0.000 0.515 158 L N -0.770 120.244 121.223 -0.349 0.000 2.017 158 L HA -0.281 4.059 4.340 -0.000 0.000 0.208 158 L C 2.745 179.609 176.870 -0.011 0.000 1.073 158 L CA 1.911 56.586 54.840 -0.274 0.000 0.745 158 L CB -1.016 40.834 42.059 -0.348 0.000 0.894 158 L HN 0.382 nan 8.230 nan 0.000 0.432 159 H N 0.632 119.710 119.070 0.012 0.000 2.319 159 H HA -0.196 4.360 4.556 -0.000 0.000 0.299 159 H C 2.126 177.481 175.328 0.045 0.000 1.092 159 H CA 1.915 58.018 56.048 0.092 0.000 1.302 159 H CB 0.173 30.064 29.762 0.216 0.000 1.373 159 H HN 0.436 nan 8.280 nan 0.000 0.497 160 Q N -0.048 119.738 119.800 -0.023 0.000 2.291 160 Q HA -0.055 4.285 4.340 -0.000 0.000 0.206 160 Q C 1.872 177.804 176.000 -0.114 0.000 0.976 160 Q CA 1.356 57.121 55.803 -0.063 0.000 0.875 160 Q CB 0.241 29.042 28.738 0.105 0.000 0.927 160 Q HN 0.282 nan 8.270 nan 0.000 0.450 161 S N -1.206 114.412 115.700 -0.137 0.000 2.556 161 S HA 0.213 4.682 4.470 -0.000 0.000 0.216 161 S C 0.912 175.460 174.600 -0.087 0.000 0.970 161 S CA 0.465 58.610 58.200 -0.092 0.000 0.912 161 S CB 0.934 64.021 63.200 -0.188 0.000 0.790 161 S HN 0.610 nan 8.310 nan 0.000 0.504 162 G N 0.548 109.229 108.800 -0.199 0.000 2.131 162 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.223 162 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.223 162 G C -0.178 174.435 174.900 -0.478 0.000 0.990 162 G CA -0.154 44.737 45.100 -0.348 0.000 0.671 162 G HN 0.486 nan 8.290 nan 0.000 0.521 163 Y N 0.000 120.269 120.300 -0.051 0.000 2.660 163 Y HA 0.000 4.550 4.550 -0.001 0.000 0.201 163 Y CA 0.000 58.095 58.100 -0.008 0.000 1.940 163 Y CB 0.000 38.464 38.460 0.007 0.000 1.050 163 Y HN 0.000 nan 8.280 nan 0.000 0.758