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 1iv1_1_A DATA FIRST_RESID 2 DATA SEQUENCE RIGYGEDSHR LEEGRPLYLC GLLIPSPVGA LAHSDGDAAL HALTDALLSA DATA SEQUENCE YGLGDIGLLF PDTDPRWRGE RSEVFLREAL RLVEARGAKL LQASLVLTLD DATA SEQUENCE RPKLGPHRKA LVDSLSRLLR LPQDRIGLTF KTSEGLAPSH VQARAVVLLD 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 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.287 176.300 -0.022 0.000 0.893 2 R CA 0.000 56.060 56.100 -0.066 0.000 0.921 2 R CB 0.000 30.215 30.300 -0.141 0.000 0.687 3 I N 0.406 120.961 120.570 -0.025 0.000 2.828 3 I HA 0.811 4.982 4.170 0.000 0.000 0.302 3 I C -0.806 175.331 176.117 0.033 0.000 1.101 3 I CA -0.498 60.811 61.300 0.015 0.000 1.031 3 I CB 2.481 40.490 38.000 0.015 0.000 1.231 3 I HN 0.725 nan 8.210 nan 0.000 0.427 4 G N 3.706 112.550 108.800 0.074 0.000 2.667 4 G HA2 0.540 4.500 3.960 0.000 0.000 0.298 4 G HA3 0.540 4.500 3.960 0.000 0.000 0.298 4 G C -2.542 172.458 174.900 0.166 0.000 1.377 4 G CA -0.333 44.827 45.100 0.100 0.000 0.964 4 G HN 0.482 nan 8.290 nan 0.000 0.493 5 Y N 0.595 120.907 120.300 0.021 0.000 2.386 5 Y HA 0.692 5.242 4.550 0.000 0.000 0.334 5 Y C 0.027 175.943 175.900 0.026 0.000 1.002 5 Y CA -0.644 57.469 58.100 0.021 0.000 1.068 5 Y CB 2.218 40.686 38.460 0.012 0.000 1.203 5 Y HN 0.857 nan 8.280 nan 0.000 0.443 6 G N 4.512 112.982 108.800 -0.550 0.000 2.612 6 G HA2 0.658 4.618 3.960 0.000 0.000 0.298 6 G HA3 0.658 4.618 3.960 0.000 0.000 0.298 6 G C -1.849 172.738 174.900 -0.522 0.000 1.336 6 G CA -0.941 43.915 45.100 -0.406 0.000 0.953 6 G HN 0.571 nan 8.290 nan 0.000 0.482 7 E N 0.119 120.144 120.200 -0.293 0.000 2.356 7 E HA 0.523 4.873 4.350 0.000 0.000 0.275 7 E C -1.923 174.638 176.600 -0.066 0.000 0.904 7 E CA -0.821 55.465 56.400 -0.190 0.000 0.757 7 E CB 3.193 32.806 29.700 -0.145 0.000 1.232 7 E HN 0.447 nan 8.360 nan 0.000 0.442 8 D N 0.539 120.927 120.400 -0.021 0.000 2.717 8 D HA 0.367 5.007 4.640 0.000 0.000 0.223 8 D C -1.798 174.502 176.300 0.001 0.000 1.240 8 D CA -0.320 53.684 54.000 0.005 0.000 0.801 8 D CB 1.924 42.791 40.800 0.112 0.000 1.556 8 D HN 0.393 nan 8.370 nan 0.000 0.462 9 S N 1.617 117.268 115.700 -0.082 0.000 2.540 9 S HA 0.718 5.188 4.470 0.000 0.000 0.275 9 S C -1.588 172.926 174.600 -0.143 0.000 1.123 9 S CA -0.683 57.505 58.200 -0.020 0.000 0.907 9 S CB 1.338 64.542 63.200 0.007 0.000 1.081 9 S HN 0.515 nan 8.310 nan 0.000 0.476 10 H N 0.461 119.609 119.070 0.131 0.000 2.759 10 H HA 0.527 5.083 4.556 0.000 0.000 0.354 10 H C -0.139 175.179 175.328 -0.017 0.000 1.074 10 H CA -0.650 55.445 56.048 0.078 0.000 1.226 10 H CB 1.546 31.319 29.762 0.019 0.000 1.648 10 H HN 0.772 nan 8.280 nan 0.000 0.529 11 R N 2.482 122.939 120.500 -0.073 0.000 2.638 11 R HA 0.128 4.468 4.340 0.000 0.000 0.268 11 R C -0.924 175.252 176.300 -0.206 0.000 1.006 11 R CA 0.131 55.935 56.100 -0.492 0.000 1.088 11 R CB 0.308 30.412 30.300 -0.327 0.000 0.950 11 R HN 0.520 nan 8.270 nan 0.000 0.419 12 L N 3.091 124.178 121.223 -0.226 0.000 2.322 12 L HA 0.444 4.784 4.340 0.000 0.000 0.281 12 L C -0.365 176.452 176.870 -0.088 0.000 1.014 12 L CA -0.630 54.146 54.840 -0.107 0.000 0.815 12 L CB 1.971 43.986 42.059 -0.073 0.000 1.247 12 L HN 0.659 nan 8.230 nan 0.000 0.421 13 E N 1.146 121.311 120.200 -0.059 0.000 2.277 13 E HA 0.335 4.685 4.350 0.000 0.000 0.266 13 E C -1.175 175.404 176.600 -0.036 0.000 0.901 13 E CA -0.656 55.718 56.400 -0.043 0.000 0.782 13 E CB 2.051 31.733 29.700 -0.030 0.000 1.228 13 E HN 0.421 nan 8.360 nan 0.000 0.424 14 E N 0.420 120.602 120.200 -0.029 0.000 2.354 14 E HA 0.356 4.707 4.350 0.000 0.000 0.269 14 E C 0.409 176.993 176.600 -0.026 0.000 1.036 14 E CA 0.913 57.296 56.400 -0.028 0.000 0.876 14 E CB 0.652 30.340 29.700 -0.021 0.000 1.009 14 E HN 0.736 nan 8.360 nan 0.000 0.416 15 G N 3.023 111.804 108.800 -0.031 0.000 2.168 15 G HA2 -0.345 3.615 3.960 0.000 0.000 0.263 15 G HA3 -0.345 3.615 3.960 0.000 0.000 0.263 15 G C 0.262 175.143 174.900 -0.032 0.000 0.977 15 G CA 0.469 45.551 45.100 -0.030 0.000 0.659 15 G HN 0.482 nan 8.290 nan 0.000 0.533 16 R N 0.911 121.388 120.500 -0.038 0.000 2.536 16 R HA 0.543 4.883 4.340 0.000 0.000 0.279 16 R C -2.111 174.143 176.300 -0.076 0.000 1.001 16 R CA -1.725 54.354 56.100 -0.036 0.000 1.027 16 R CB 1.280 31.569 30.300 -0.020 0.000 1.096 16 R HN 0.117 nan 8.270 nan 0.000 0.502 17 P HA 0.048 nan 4.420 nan 0.000 0.278 17 P C -1.228 175.875 177.300 -0.328 0.000 1.238 17 P CA -0.400 62.561 63.100 -0.233 0.000 0.794 17 P CB 0.822 32.375 31.700 -0.245 0.000 0.955 18 L N 4.543 125.517 121.223 -0.416 0.000 2.275 18 L HA 0.408 4.748 4.340 0.000 0.000 0.288 18 L C -1.229 175.319 176.870 -0.538 0.000 1.046 18 L CA -0.628 53.999 54.840 -0.354 0.000 0.805 18 L CB -0.018 41.900 42.059 -0.235 0.000 1.193 18 L HN 0.200 nan 8.230 nan 0.000 0.426 19 Y N 5.772 125.996 120.300 -0.127 0.000 2.341 19 Y HA 0.699 5.249 4.550 0.000 0.000 0.338 19 Y C -0.568 175.254 175.900 -0.130 0.000 0.965 19 Y CA -0.637 57.386 58.100 -0.128 0.000 1.108 19 Y CB 1.564 39.947 38.460 -0.128 0.000 1.180 19 Y HN 0.415 nan 8.280 nan 0.000 0.458 20 L N 2.420 123.656 121.223 0.022 0.000 2.436 20 L HA 0.378 4.718 4.340 0.000 0.000 0.268 20 L C -0.282 176.600 176.870 0.019 0.000 0.974 20 L CA -0.965 53.875 54.840 -0.000 0.000 0.826 20 L CB 2.110 44.149 42.059 -0.033 0.000 1.291 20 L HN 0.917 nan 8.230 nan 0.000 0.406 21 C N 2.444 121.760 119.300 0.027 0.000 4.397 21 C HA -0.140 4.320 4.460 0.000 0.000 0.291 21 C C 1.527 176.530 174.990 0.022 0.000 1.408 21 C CA 0.772 59.810 59.018 0.035 0.000 1.971 21 C CB -2.380 25.395 27.740 0.059 0.000 1.258 21 C HN 1.398 nan 8.230 nan 0.000 0.795 22 G N -1.366 107.443 108.800 0.015 0.000 2.176 22 G HA2 -0.254 3.706 3.960 0.000 0.000 0.253 22 G HA3 -0.254 3.706 3.960 0.000 0.000 0.253 22 G C -0.072 174.856 174.900 0.047 0.000 0.979 22 G CA 0.404 45.506 45.100 0.003 0.000 0.641 22 G HN 0.751 nan 8.290 nan 0.000 0.530 23 L N 0.869 122.130 121.223 0.062 0.000 2.344 23 L HA 0.592 4.932 4.340 0.000 0.000 0.272 23 L C 0.638 177.548 176.870 0.066 0.000 1.035 23 L CA -1.155 53.717 54.840 0.053 0.000 0.807 23 L CB 1.550 43.597 42.059 -0.020 0.000 1.237 23 L HN 0.036 nan 8.230 nan 0.000 0.442 24 L N 4.257 125.478 121.223 -0.003 0.000 2.315 24 L HA 0.304 4.644 4.340 0.000 0.000 0.283 24 L C -0.581 176.111 176.870 -0.297 0.000 1.089 24 L CA -0.025 54.650 54.840 -0.274 0.000 0.833 24 L CB 0.721 42.669 42.059 -0.186 0.000 1.170 24 L HN 0.382 nan 8.230 nan 0.000 0.442 25 I N 7.577 127.918 120.570 -0.382 0.000 2.362 25 I HA 0.374 4.544 4.170 0.000 0.000 0.289 25 I C -2.045 173.873 176.117 -0.332 0.000 0.994 25 I CA -2.852 58.183 61.300 -0.442 0.000 1.158 25 I CB 1.355 39.072 38.000 -0.473 0.000 1.315 25 I HN 0.373 nan 8.210 nan 0.000 0.451 26 P HA 0.155 nan 4.420 nan 0.000 0.267 26 P C -0.389 176.855 177.300 -0.094 0.000 1.205 26 P CA 0.236 63.261 63.100 -0.125 0.000 0.765 26 P CB 0.693 32.373 31.700 -0.034 0.000 0.828 27 S N 3.147 118.790 115.700 -0.096 0.000 2.556 27 S HA 0.391 4.861 4.470 0.000 0.000 0.280 27 S C -2.284 172.275 174.600 -0.069 0.000 1.141 27 S CA -1.029 57.123 58.200 -0.079 0.000 0.883 27 S CB 1.046 64.179 63.200 -0.110 0.000 1.103 27 S HN 0.227 nan 8.310 nan 0.000 0.453 28 P HA 0.093 nan 4.420 nan 0.000 0.234 28 P C 0.356 177.628 177.300 -0.046 0.000 1.167 28 P CA 0.692 63.767 63.100 -0.042 0.000 0.763 28 P CB -0.264 31.418 31.700 -0.030 0.000 0.835 29 V N -4.575 115.304 119.914 -0.058 0.000 3.114 29 V HA 0.976 5.096 4.120 0.000 0.000 0.308 29 V C -0.427 175.620 176.094 -0.077 0.000 1.168 29 V CA -0.627 61.638 62.300 -0.058 0.000 1.015 29 V CB 1.719 33.514 31.823 -0.047 0.000 1.050 29 V HN 0.141 nan 8.190 nan 0.000 0.433 30 G N 0.074 108.832 108.800 -0.070 0.000 2.660 30 G HA2 0.788 4.748 3.960 0.000 0.000 0.290 30 G HA3 0.788 4.748 3.960 0.000 0.000 0.290 30 G C -0.660 174.206 174.900 -0.056 0.000 1.432 30 G CA -0.414 44.638 45.100 -0.079 0.000 0.807 30 G HN 1.687 nan 8.290 nan 0.000 0.485 31 A N -0.031 122.757 122.820 -0.055 0.000 2.522 31 A HA 0.462 4.782 4.320 0.000 0.000 0.256 31 A C 0.122 177.688 177.584 -0.031 0.000 1.086 31 A CA -0.043 51.958 52.037 -0.060 0.000 0.763 31 A CB 0.177 19.079 19.000 -0.163 0.000 1.024 31 A HN 1.420 nan 8.150 nan 0.000 0.502 32 L N 3.690 124.902 121.223 -0.019 0.000 2.295 32 L HA 0.622 4.963 4.340 0.000 0.000 0.288 32 L C 0.171 177.050 176.870 0.015 0.000 1.079 32 L CA 1.238 56.075 54.840 -0.005 0.000 0.830 32 L CB -0.068 41.976 42.059 -0.025 0.000 1.200 32 L HN 1.182 nan 8.230 nan 0.000 0.438 33 A N 3.305 126.136 122.820 0.019 0.000 2.481 33 A HA 0.346 4.666 4.320 0.000 0.000 0.295 33 A C -0.756 176.888 177.584 0.099 0.000 0.986 33 A CA -0.676 51.358 52.037 -0.005 0.000 0.617 33 A CB 0.255 19.331 19.000 0.125 0.000 1.364 33 A HN 0.567 nan 8.150 nan 0.000 0.452 34 H N 0.736 119.864 119.070 0.097 0.000 2.610 34 H HA 0.383 4.939 4.556 0.000 0.000 0.302 34 H C 0.893 176.286 175.328 0.109 0.000 1.063 34 H CA 0.693 56.794 56.048 0.087 0.000 1.159 34 H CB -0.451 29.360 29.762 0.083 0.000 1.427 34 H HN 0.721 nan 8.280 nan 0.000 0.553 35 S N -0.521 115.302 115.700 0.205 0.000 2.823 35 S HA 0.188 4.658 4.470 0.000 0.000 0.316 35 S C 0.699 175.331 174.600 0.054 0.000 1.116 35 S CA -0.659 57.652 58.200 0.186 0.000 0.911 35 S CB 1.583 64.974 63.200 0.319 0.000 1.276 35 S HN 0.135 nan 8.310 nan 0.000 0.565 36 D N -0.747 119.646 120.400 -0.012 0.000 2.349 36 D HA 0.221 4.861 4.640 0.000 0.000 0.224 36 D C 1.282 177.486 176.300 -0.159 0.000 1.029 36 D CA 0.522 54.455 54.000 -0.111 0.000 0.879 36 D CB -1.010 39.577 40.800 -0.355 0.000 0.906 36 D HN 1.222 nan 8.370 nan 0.000 0.528 37 G N 0.903 109.476 108.800 -0.380 0.000 2.273 37 G HA2 -0.295 3.665 3.960 0.000 0.000 0.280 37 G HA3 -0.295 3.665 3.960 0.000 0.000 0.280 37 G C -0.264 174.249 174.900 -0.644 0.000 1.047 37 G CA 0.185 44.691 45.100 -0.990 0.000 0.869 37 G HN 0.514 nan 8.290 nan 0.000 0.502 38 D N 0.397 120.442 120.400 -0.591 0.000 2.435 38 D HA 0.540 5.180 4.640 0.000 0.000 0.230 38 D C 1.575 177.634 176.300 -0.400 0.000 1.215 38 D CA 0.429 54.214 54.000 -0.358 0.000 0.947 38 D CB 0.364 41.036 40.800 -0.213 0.000 1.048 38 D HN 0.367 nan 8.370 nan 0.000 0.512 39 A N 3.824 126.562 122.820 -0.137 0.000 1.933 39 A HA -0.091 4.229 4.320 0.000 0.000 0.218 39 A C 2.150 179.759 177.584 0.042 0.000 1.175 39 A CA 1.707 53.764 52.037 0.034 0.000 0.628 39 A CB -0.337 18.734 19.000 0.118 0.000 0.814 39 A HN 0.591 nan 8.150 nan 0.000 0.444 40 A N 0.002 122.836 122.820 0.022 0.000 1.851 40 A HA -0.087 4.233 4.320 0.000 0.000 0.216 40 A C 2.166 179.787 177.584 0.062 0.000 1.195 40 A CA 1.604 53.670 52.037 0.049 0.000 0.622 40 A CB -0.722 18.309 19.000 0.053 0.000 0.831 40 A HN 0.473 nan 8.150 nan 0.000 0.444 41 L N -1.500 119.756 121.223 0.056 0.000 2.093 41 L HA -0.189 4.152 4.340 0.000 0.000 0.208 41 L C 2.570 179.570 176.870 0.217 0.000 1.085 41 L CA 1.452 56.354 54.840 0.104 0.000 0.755 41 L CB -0.891 41.218 42.059 0.084 0.000 0.904 41 L HN 0.559 nan 8.230 nan 0.000 0.435 42 H N -0.363 118.755 119.070 0.080 0.000 2.321 42 H HA -0.140 4.416 4.556 0.000 0.000 0.300 42 H C 2.380 177.736 175.328 0.046 0.000 1.087 42 H CA 0.804 56.910 56.048 0.096 0.000 1.319 42 H CB 0.129 29.984 29.762 0.155 0.000 1.379 42 H HN 0.391 nan 8.280 nan 0.000 0.501 43 A N 1.272 124.185 122.820 0.153 0.000 1.908 43 A HA -0.167 4.153 4.320 0.000 0.000 0.218 43 A C 2.466 180.056 177.584 0.011 0.000 1.181 43 A CA 1.261 53.315 52.037 0.029 0.000 0.627 43 A CB -0.858 18.136 19.000 -0.011 0.000 0.818 43 A HN 0.268 nan 8.150 nan 0.000 0.445 44 L N -0.840 120.410 121.223 0.044 0.000 2.017 44 L HA -0.185 4.155 4.340 0.000 0.000 0.208 44 L C 2.867 179.764 176.870 0.046 0.000 1.073 44 L CA 1.873 56.737 54.840 0.039 0.000 0.745 44 L CB -0.919 41.168 42.059 0.047 0.000 0.894 44 L HN 0.384 nan 8.230 nan 0.000 0.432 45 T N -1.147 113.446 114.554 0.064 0.000 2.674 45 T HA -0.205 4.145 4.350 0.000 0.000 0.265 45 T C 1.498 176.234 174.700 0.060 0.000 1.039 45 T CA 1.571 63.710 62.100 0.065 0.000 1.150 45 T CB -0.291 68.620 68.868 0.071 0.000 0.864 45 T HN 0.272 nan 8.240 nan 0.000 0.427 46 D N 1.104 121.528 120.400 0.040 0.000 2.123 46 D HA -0.042 4.598 4.640 0.000 0.000 0.196 46 D C 2.308 178.617 176.300 0.014 0.000 0.992 46 D CA 1.258 55.266 54.000 0.014 0.000 0.833 46 D CB -0.474 40.316 40.800 -0.015 0.000 0.954 46 D HN 0.394 nan 8.370 nan 0.000 0.455 47 A N 0.314 123.137 122.820 0.004 0.000 1.902 47 A HA -0.135 4.185 4.320 0.000 0.000 0.217 47 A C 2.415 180.037 177.584 0.063 0.000 1.181 47 A CA 0.963 53.011 52.037 0.019 0.000 0.623 47 A CB -0.748 18.256 19.000 0.007 0.000 0.818 47 A HN 0.235 nan 8.150 nan 0.000 0.443 48 L N -0.680 120.585 121.223 0.069 0.000 1.994 48 L HA -0.199 4.141 4.340 0.000 0.000 0.208 48 L C 2.632 179.576 176.870 0.124 0.000 1.071 48 L CA 1.291 56.190 54.840 0.097 0.000 0.745 48 L CB -0.623 41.480 42.059 0.073 0.000 0.892 48 L HN 0.382 nan 8.230 nan 0.000 0.431 49 L N -1.094 120.183 121.223 0.089 0.000 2.012 49 L HA -0.245 4.095 4.340 0.000 0.000 0.210 49 L C 2.832 179.761 176.870 0.098 0.000 1.073 49 L CA 1.428 56.316 54.840 0.080 0.000 0.748 49 L CB -0.686 41.391 42.059 0.030 0.000 0.891 49 L HN 0.234 nan 8.230 nan 0.000 0.431 50 S N -0.308 115.435 115.700 0.072 0.000 2.400 50 S HA -0.199 4.271 4.470 0.000 0.000 0.232 50 S C 2.053 176.695 174.600 0.069 0.000 1.025 50 S CA 1.215 59.452 58.200 0.062 0.000 0.993 50 S CB -0.151 63.083 63.200 0.056 0.000 0.808 50 S HN 0.457 nan 8.310 nan 0.000 0.478 51 A N -0.964 121.917 122.820 0.101 0.000 2.125 51 A HA 0.051 4.371 4.320 0.000 0.000 0.219 51 A C 1.279 178.805 177.584 -0.096 0.000 1.156 51 A CA 1.062 53.127 52.037 0.045 0.000 0.671 51 A CB -0.470 18.601 19.000 0.119 0.000 0.794 51 A HN 0.705 nan 8.150 nan 0.000 0.459 52 Y N -1.369 118.938 120.300 0.012 0.000 2.641 52 Y HA 0.386 4.936 4.550 0.000 0.000 0.248 52 Y C 1.538 177.438 175.900 -0.000 0.000 1.170 52 Y CA -0.204 57.900 58.100 0.007 0.000 1.201 52 Y CB 0.301 38.765 38.460 0.007 0.000 1.232 52 Y HN 0.364 nan 8.280 nan 0.000 0.537 53 G N 1.056 109.909 108.800 0.088 0.000 2.249 53 G HA2 -0.307 3.654 3.960 0.000 0.000 0.273 53 G HA3 -0.307 3.654 3.960 0.000 0.000 0.273 53 G C 0.759 175.688 174.900 0.048 0.000 1.036 53 G CA 0.725 45.854 45.100 0.048 0.000 0.824 53 G HN 0.487 nan 8.290 nan 0.000 0.504 54 L N -0.543 120.714 121.223 0.058 0.000 2.599 54 L HA 0.404 4.744 4.340 0.000 0.000 0.230 54 L C 1.948 178.795 176.870 -0.037 0.000 1.141 54 L CA 0.798 55.647 54.840 0.015 0.000 0.877 54 L CB -0.420 41.650 42.059 0.018 0.000 1.009 54 L HN 1.037 nan 8.230 nan 0.000 0.447 55 G N 0.908 109.690 108.800 -0.031 0.000 2.501 55 G HA2 -0.168 3.792 3.960 0.000 0.000 0.213 55 G HA3 -0.168 3.792 3.960 0.000 0.000 0.213 55 G C -1.389 173.473 174.900 -0.064 0.000 1.158 55 G CA -0.101 44.963 45.100 -0.061 0.000 1.079 55 G HN 0.395 nan 8.290 nan 0.000 0.586 56 D N -1.783 118.552 120.400 -0.107 0.000 2.692 56 D HA 0.524 5.164 4.640 0.000 0.000 0.303 56 D C 1.397 177.604 176.300 -0.155 0.000 1.278 56 D CA -0.001 53.943 54.000 -0.094 0.000 0.852 56 D CB 0.090 40.852 40.800 -0.064 0.000 1.375 56 D HN 1.368 nan 8.370 nan 0.000 0.453 57 I N -2.482 118.027 120.570 -0.102 0.000 2.493 57 I HA 0.190 4.360 4.170 0.000 0.000 0.254 57 I C 1.797 177.794 176.117 -0.201 0.000 1.160 57 I CA 1.253 62.490 61.300 -0.104 0.000 1.445 57 I CB -0.519 37.423 38.000 -0.096 0.000 1.086 57 I HN 0.427 nan 8.210 nan 0.000 0.433 58 G N 1.787 110.495 108.800 -0.153 0.000 2.422 58 G HA2 -0.183 3.777 3.960 0.000 0.000 0.218 58 G HA3 -0.183 3.777 3.960 0.000 0.000 0.218 58 G C 1.574 176.381 174.900 -0.154 0.000 1.140 58 G CA 0.963 45.986 45.100 -0.128 0.000 0.775 58 G HN 0.432 nan 8.290 nan 0.000 0.545 59 L N 0.008 121.118 121.223 -0.188 0.000 2.049 59 L HA 0.283 4.623 4.340 0.000 0.000 0.203 59 L C 2.510 179.195 176.870 -0.309 0.000 1.074 59 L CA 1.302 56.026 54.840 -0.194 0.000 0.749 59 L CB -0.278 41.684 42.059 -0.162 0.000 0.907 59 L HN 0.136 nan 8.230 nan 0.000 0.439 60 L N -1.588 119.300 121.223 -0.558 0.000 2.270 60 L HA 0.021 4.361 4.340 0.000 0.000 0.210 60 L C 0.370 176.492 176.870 -1.247 0.000 1.104 60 L CA 0.433 54.705 54.840 -0.947 0.000 0.804 60 L CB -0.102 41.084 42.059 -1.456 0.000 0.937 60 L HN 0.187 nan 8.230 nan 0.000 0.450 61 F N -0.030 119.597 119.950 -0.539 0.000 2.679 61 F HA 0.364 4.892 4.527 0.000 0.000 0.354 61 F C -2.227 173.346 175.800 -0.377 0.000 1.423 61 F CA -2.712 54.829 58.000 -0.765 0.000 1.141 61 F CB -0.465 37.645 39.000 -1.482 0.000 1.168 61 F HN -0.115 nan 8.300 nan 0.000 0.530 62 P HA 0.147 nan 4.420 nan 0.000 0.276 62 P C 0.455 177.830 177.300 0.126 0.000 1.244 62 P CA -0.187 62.930 63.100 0.029 0.000 0.801 62 P CB 1.128 32.839 31.700 0.018 0.000 1.006 63 D N -1.192 119.276 120.400 0.114 0.000 2.349 63 D HA -0.087 4.553 4.640 0.000 0.000 0.224 63 D C 0.904 177.267 176.300 0.106 0.000 1.029 63 D CA 0.657 54.741 54.000 0.140 0.000 0.879 63 D CB -1.127 39.757 40.800 0.140 0.000 0.906 63 D HN 0.365 nan 8.370 nan 0.000 0.528 64 T N -2.994 111.613 114.554 0.089 0.000 3.118 64 T HA -0.063 4.287 4.350 0.000 0.000 0.260 64 T C 0.542 175.281 174.700 0.065 0.000 1.139 64 T CA -0.037 62.101 62.100 0.064 0.000 1.085 64 T CB 0.054 68.950 68.868 0.047 0.000 0.934 64 T HN 0.019 nan 8.240 nan 0.000 0.518 65 D N 2.150 122.612 120.400 0.103 0.000 2.303 65 D HA 0.238 4.878 4.640 0.000 0.000 0.236 65 D C -1.763 174.562 176.300 0.042 0.000 1.068 65 D CA -2.587 51.461 54.000 0.081 0.000 0.830 65 D CB 2.427 43.329 40.800 0.171 0.000 1.109 65 D HN -0.056 nan 8.370 nan 0.000 0.496 66 P HA -0.057 nan 4.420 nan 0.000 0.223 66 P C 1.205 178.434 177.300 -0.119 0.000 1.151 66 P CA 0.519 63.592 63.100 -0.046 0.000 0.787 66 P CB 0.684 32.350 31.700 -0.056 0.000 0.788 67 R N -0.750 119.575 120.500 -0.291 0.000 2.083 67 R HA -0.106 4.234 4.340 0.000 0.000 0.237 67 R C 2.152 178.204 176.300 -0.414 0.000 1.137 67 R CA 2.047 57.786 56.100 -0.601 0.000 0.951 67 R CB -0.844 28.720 30.300 -1.227 0.000 0.851 67 R HN 0.340 nan 8.270 nan 0.000 0.434 68 W N -0.320 121.080 121.300 0.167 0.000 2.762 68 W HA 0.228 4.888 4.660 -0.000 0.000 0.265 68 W C 0.516 177.192 176.519 0.261 0.000 1.263 68 W CA -0.978 56.539 57.345 0.286 0.000 1.411 68 W CB 0.204 29.824 29.460 0.267 0.000 1.065 68 W HN -0.110 nan 8.180 nan 0.000 0.609 69 R N 1.360 122.053 120.500 0.321 0.000 2.484 69 R HA 0.239 4.579 4.340 0.000 0.000 0.293 69 R C 1.162 177.570 176.300 0.180 0.000 1.023 69 R CA 1.378 57.619 56.100 0.235 0.000 1.037 69 R CB 0.145 30.527 30.300 0.137 0.000 0.951 69 R HN 0.293 nan 8.270 nan 0.000 0.418 70 G N 2.713 111.621 108.800 0.180 0.000 2.179 70 G HA2 -0.234 3.726 3.960 0.000 0.000 0.260 70 G HA3 -0.234 3.726 3.960 0.000 0.000 0.260 70 G C -0.243 174.687 174.900 0.050 0.000 0.977 70 G CA 0.198 45.356 45.100 0.096 0.000 0.641 70 G HN 0.638 nan 8.290 nan 0.000 0.533 71 E N 1.061 121.320 120.200 0.098 0.000 2.392 71 E HA 0.248 4.598 4.350 0.000 0.000 0.264 71 E C 1.156 177.588 176.600 -0.281 0.000 1.024 71 E CA -0.283 56.085 56.400 -0.053 0.000 0.903 71 E CB 0.422 30.155 29.700 0.054 0.000 0.963 71 E HN 0.484 nan 8.360 nan 0.000 0.432 72 R N 1.066 121.374 120.500 -0.320 0.000 2.697 72 R HA -0.025 4.315 4.340 0.000 0.000 0.265 72 R C 1.308 177.217 176.300 -0.650 0.000 1.009 72 R CA 0.121 55.981 56.100 -0.400 0.000 1.099 72 R CB 0.279 30.395 30.300 -0.308 0.000 0.965 72 R HN 0.473 nan 8.270 nan 0.000 0.428 73 S N 1.552 116.960 115.700 -0.487 0.000 2.419 73 S HA -0.182 4.288 4.470 0.000 0.000 0.233 73 S C 1.623 175.974 174.600 -0.416 0.000 1.016 73 S CA 1.366 59.292 58.200 -0.457 0.000 0.974 73 S CB -0.115 63.106 63.200 0.034 0.000 0.786 73 S HN 0.706 nan 8.310 nan 0.000 0.492 74 E N 1.109 121.126 120.200 -0.305 0.000 2.209 74 E HA -0.143 4.207 4.350 0.000 0.000 0.196 74 E C 1.680 178.134 176.600 -0.243 0.000 0.993 74 E CA 1.038 57.317 56.400 -0.202 0.000 0.819 74 E CB -0.061 29.553 29.700 -0.143 0.000 0.745 74 E HN 0.307 nan 8.360 nan 0.000 0.477 75 V N 0.579 120.259 119.914 -0.389 0.000 2.358 75 V HA -0.224 3.896 4.120 0.000 0.000 0.246 75 V C 1.941 177.865 176.094 -0.283 0.000 1.047 75 V CA 1.606 63.738 62.300 -0.279 0.000 1.035 75 V CB -0.631 31.040 31.823 -0.253 0.000 0.658 75 V HN 0.306 nan 8.190 nan 0.000 0.452 76 F N -0.301 119.349 119.950 -0.501 0.000 2.134 76 F HA -0.119 4.408 4.527 0.000 0.000 0.299 76 F C 2.127 177.551 175.800 -0.627 0.000 1.097 76 F CA 1.005 58.357 58.000 -1.080 0.000 1.264 76 F CB -1.471 36.835 39.000 -1.157 0.000 1.001 76 F HN 0.127 nan 8.300 nan 0.000 0.479 77 L N 0.730 121.861 121.223 -0.154 0.000 2.042 77 L HA -0.172 4.168 4.340 0.000 0.000 0.210 77 L C 2.488 179.329 176.870 -0.049 0.000 1.076 77 L CA 1.788 56.588 54.840 -0.066 0.000 0.749 77 L CB -0.546 41.490 42.059 -0.038 0.000 0.893 77 L HN -0.044 nan 8.230 nan 0.000 0.432 78 R N -0.449 120.014 120.500 -0.062 0.000 2.092 78 R HA -0.151 4.189 4.340 0.000 0.000 0.231 78 R C 2.175 178.480 176.300 0.008 0.000 1.119 78 R CA 1.235 57.324 56.100 -0.019 0.000 0.970 78 R CB -0.707 29.584 30.300 -0.014 0.000 0.864 78 R HN 0.404 nan 8.270 nan 0.000 0.440 79 E N 1.284 121.482 120.200 -0.002 0.000 2.051 79 E HA -0.097 4.253 4.350 0.000 0.000 0.192 79 E C 1.849 178.505 176.600 0.092 0.000 0.991 79 E CA 1.711 58.154 56.400 0.072 0.000 0.799 79 E CB -0.272 29.448 29.700 0.033 0.000 0.748 79 E HN 0.288 nan 8.360 nan 0.000 0.449 80 A N 0.230 123.097 122.820 0.078 0.000 1.972 80 A HA -0.110 4.210 4.320 0.000 0.000 0.219 80 A C 2.349 179.948 177.584 0.025 0.000 1.169 80 A CA 1.172 53.260 52.037 0.086 0.000 0.635 80 A CB -0.626 18.431 19.000 0.094 0.000 0.810 80 A HN 0.330 nan 8.150 nan 0.000 0.446 81 L N -1.250 119.982 121.223 0.016 0.000 2.046 81 L HA -0.166 4.174 4.340 0.000 0.000 0.208 81 L C 2.827 179.688 176.870 -0.016 0.000 1.077 81 L CA 1.592 56.433 54.840 0.001 0.000 0.747 81 L CB -0.400 41.663 42.059 0.006 0.000 0.896 81 L HN 0.445 nan 8.230 nan 0.000 0.432 82 R N 0.272 120.774 120.500 0.004 0.000 2.081 82 R HA -0.173 4.167 4.340 0.000 0.000 0.235 82 R C 2.330 178.616 176.300 -0.024 0.000 1.131 82 R CA 1.396 57.499 56.100 0.005 0.000 0.960 82 R CB -0.197 30.129 30.300 0.042 0.000 0.856 82 R HN 0.311 nan 8.270 nan 0.000 0.436 83 L N 0.394 121.603 121.223 -0.024 0.000 2.017 83 L HA -0.155 4.185 4.340 0.000 0.000 0.208 83 L C 2.494 179.250 176.870 -0.189 0.000 1.073 83 L CA 1.291 56.091 54.840 -0.067 0.000 0.745 83 L CB -0.421 41.615 42.059 -0.038 0.000 0.894 83 L HN 0.213 nan 8.230 nan 0.000 0.432 84 V N -3.611 116.151 119.914 -0.253 0.000 2.719 84 V HA -0.117 4.003 4.120 0.000 0.000 0.252 84 V C 1.939 177.796 176.094 -0.394 0.000 1.065 84 V CA 1.160 63.117 62.300 -0.571 0.000 1.086 84 V CB -0.453 31.074 31.823 -0.493 0.000 0.700 84 V HN 0.394 nan 8.190 nan 0.000 0.467 85 E N 1.285 121.378 120.200 -0.179 0.000 2.150 85 E HA -0.003 4.347 4.350 0.000 0.000 0.193 85 E C 2.319 178.865 176.600 -0.091 0.000 0.985 85 E CA 1.275 57.615 56.400 -0.100 0.000 0.814 85 E CB -0.355 29.318 29.700 -0.045 0.000 0.752 85 E HN 0.730 nan 8.360 nan 0.000 0.466 86 A N 0.699 123.459 122.820 -0.099 0.000 2.067 86 A HA -0.103 4.217 4.320 0.000 0.000 0.219 86 A C 1.844 179.387 177.584 -0.069 0.000 1.158 86 A CA 0.989 52.988 52.037 -0.064 0.000 0.661 86 A CB -0.109 18.862 19.000 -0.048 0.000 0.801 86 A HN 0.010 nan 8.150 nan 0.000 0.452 87 R N -1.712 118.703 120.500 -0.141 0.000 2.334 87 R HA 0.294 4.634 4.340 0.000 0.000 0.216 87 R C 1.152 177.463 176.300 0.018 0.000 0.905 87 R CA 0.788 56.840 56.100 -0.080 0.000 1.064 87 R CB 0.285 30.478 30.300 -0.178 0.000 1.046 87 R HN 0.615 nan 8.270 nan 0.000 0.508 88 G N -0.883 107.912 108.800 -0.009 0.000 2.192 88 G HA2 -0.212 3.748 3.960 0.000 0.000 0.193 88 G HA3 -0.212 3.748 3.960 0.000 0.000 0.193 88 G C 0.160 175.107 174.900 0.079 0.000 0.999 88 G CA -0.280 44.853 45.100 0.055 0.000 0.659 88 G HN 0.433 nan 8.290 nan 0.000 0.503 89 A N 0.167 123.017 122.820 0.050 0.000 2.440 89 A HA 0.671 4.991 4.320 0.000 0.000 0.251 89 A C 0.255 177.877 177.584 0.063 0.000 1.089 89 A CA 0.602 52.709 52.037 0.117 0.000 0.779 89 A CB 0.312 19.345 19.000 0.054 0.000 1.022 89 A HN 0.475 nan 8.150 nan 0.000 0.492 90 K N 1.891 122.340 120.400 0.081 0.000 2.502 90 K HA 0.464 4.784 4.320 0.000 0.000 0.254 90 K C -0.934 175.702 176.600 0.059 0.000 0.947 90 K CA -0.493 55.825 56.287 0.053 0.000 0.834 90 K CB 1.934 34.458 32.500 0.041 0.000 1.112 90 K HN 0.524 nan 8.250 nan 0.000 0.427 91 L N 4.053 125.306 121.223 0.050 0.000 2.410 91 L HA 0.160 4.500 4.340 0.000 0.000 0.273 91 L C 0.171 177.065 176.870 0.040 0.000 1.152 91 L CA 0.053 54.924 54.840 0.051 0.000 0.855 91 L CB 0.669 42.754 42.059 0.044 0.000 1.129 91 L HN 0.834 nan 8.230 nan 0.000 0.463 92 L N 3.288 124.535 121.223 0.040 0.000 2.547 92 L HA 0.441 4.781 4.340 0.000 0.000 0.218 92 L C 0.130 177.016 176.870 0.028 0.000 1.048 92 L CA 0.759 55.618 54.840 0.031 0.000 0.859 92 L CB -0.148 41.930 42.059 0.030 0.000 1.128 92 L HN 0.825 nan 8.230 nan 0.000 0.483 93 Q N -0.317 119.502 119.800 0.031 0.000 2.472 93 Q HA 0.685 5.025 4.340 0.000 0.000 0.281 93 Q C -2.013 174.006 176.000 0.033 0.000 0.997 93 Q CA -0.268 55.551 55.803 0.028 0.000 0.828 93 Q CB 2.209 30.961 28.738 0.024 0.000 1.443 93 Q HN 0.258 nan 8.270 nan 0.000 0.390 94 A N 1.697 124.535 122.820 0.029 0.000 2.381 94 A HA 0.730 5.050 4.320 0.000 0.000 0.299 94 A C -1.402 176.199 177.584 0.028 0.000 1.049 94 A CA -0.418 51.639 52.037 0.033 0.000 0.715 94 A CB 2.115 21.134 19.000 0.033 0.000 1.222 94 A HN 0.409 nan 8.150 nan 0.000 0.428 95 S N 2.358 118.080 115.700 0.036 0.000 2.605 95 S HA 0.791 5.261 4.470 0.000 0.000 0.308 95 S C -0.756 173.868 174.600 0.040 0.000 1.113 95 S CA -0.528 57.690 58.200 0.029 0.000 1.049 95 S CB 0.190 63.408 63.200 0.030 0.000 1.001 95 S HN 1.353 nan 8.310 nan 0.000 0.480 96 L N 2.143 123.382 121.223 0.028 0.000 2.415 96 L HA 0.956 5.296 4.340 0.000 0.000 0.256 96 L C -1.618 175.274 176.870 0.037 0.000 1.010 96 L CA -1.172 53.692 54.840 0.040 0.000 0.826 96 L CB 1.930 44.013 42.059 0.041 0.000 1.405 96 L HN 0.305 nan 8.230 nan 0.000 0.410 97 V N 2.415 122.364 119.914 0.057 0.000 2.487 97 V HA 0.507 4.627 4.120 0.000 0.000 0.298 97 V C -0.171 175.985 176.094 0.103 0.000 1.028 97 V CA -0.364 61.978 62.300 0.070 0.000 0.860 97 V CB 1.735 33.597 31.823 0.066 0.000 0.991 97 V HN 0.584 nan 8.190 nan 0.000 0.427 98 L N 3.900 125.220 121.223 0.162 0.000 2.296 98 L HA 0.653 4.993 4.340 0.000 0.000 0.286 98 L C -0.081 176.884 176.870 0.158 0.000 1.023 98 L CA -0.209 54.735 54.840 0.173 0.000 0.812 98 L CB 1.845 44.045 42.059 0.236 0.000 1.223 98 L HN 0.573 nan 8.230 nan 0.000 0.421 99 T N 5.479 120.097 114.554 0.106 0.000 2.815 99 T HA 0.697 5.047 4.350 0.000 0.000 0.289 99 T C -0.571 174.171 174.700 0.070 0.000 1.000 99 T CA -0.457 61.695 62.100 0.087 0.000 0.958 99 T CB 1.068 69.979 68.868 0.072 0.000 0.944 99 T HN 0.545 nan 8.240 nan 0.000 0.442 100 L N 0.586 121.842 121.223 0.057 0.000 2.611 100 L HA 0.595 4.935 4.340 0.000 0.000 0.260 100 L C -0.866 176.020 176.870 0.026 0.000 0.924 100 L CA -0.966 53.898 54.840 0.039 0.000 0.901 100 L CB 1.858 43.928 42.059 0.019 0.000 1.369 100 L HN 0.168 nan 8.230 nan 0.000 0.415 101 D N 1.897 122.313 120.400 0.027 0.000 2.269 101 D HA 0.014 4.654 4.640 0.000 0.000 0.208 101 D C 0.322 176.625 176.300 0.005 0.000 0.963 101 D CA 1.170 55.182 54.000 0.020 0.000 0.864 101 D CB 0.204 41.019 40.800 0.024 0.000 0.936 101 D HN 0.656 nan 8.370 nan 0.000 0.505 102 R N -0.952 119.545 120.500 -0.005 0.000 2.634 102 R HA 0.444 4.784 4.340 0.000 0.000 0.263 102 R C -3.282 172.998 176.300 -0.034 0.000 1.060 102 R CA -1.340 54.748 56.100 -0.019 0.000 0.898 102 R CB 1.486 31.777 30.300 -0.015 0.000 1.253 102 R HN -0.218 nan 8.270 nan 0.000 0.461 103 P HA 0.263 nan 4.420 nan 0.000 0.287 103 P C -1.071 176.198 177.300 -0.051 0.000 1.296 103 P CA -0.762 62.316 63.100 -0.037 0.000 0.811 103 P CB 1.030 32.715 31.700 -0.026 0.000 1.211 104 K N 0.553 120.927 120.400 -0.042 0.000 2.447 104 K HA 0.101 4.421 4.320 0.000 0.000 0.281 104 K C 0.951 177.488 176.600 -0.106 0.000 1.031 104 K CA 0.143 56.393 56.287 -0.063 0.000 1.019 104 K CB -0.089 32.380 32.500 -0.051 0.000 0.918 104 K HN 0.382 nan 8.250 nan 0.000 0.476 105 L N 2.576 123.657 121.223 -0.237 0.000 2.513 105 L HA 0.053 4.393 4.340 0.000 0.000 0.222 105 L C 2.172 178.854 176.870 -0.314 0.000 1.096 105 L CA 0.258 54.841 54.840 -0.429 0.000 0.857 105 L CB -0.038 41.298 42.059 -1.204 0.000 1.026 105 L HN 0.936 nan 8.230 nan 0.000 0.469 106 G N 2.148 110.906 108.800 -0.071 0.000 2.574 106 G HA2 -0.248 3.712 3.960 0.000 0.000 0.220 106 G HA3 -0.248 3.712 3.960 0.000 0.000 0.220 106 G C -0.708 174.209 174.900 0.029 0.000 1.173 106 G CA 0.964 46.149 45.100 0.141 0.000 0.772 106 G HN 0.311 nan 8.290 nan 0.000 0.585 107 P HA 0.003 nan 4.420 nan 0.000 0.228 107 P C 0.538 177.661 177.300 -0.295 0.000 1.151 107 P CA 0.964 63.918 63.100 -0.244 0.000 0.770 107 P CB -0.082 31.382 31.700 -0.392 0.000 0.786 108 H N -2.483 116.587 119.070 0.000 0.000 2.549 108 H HA 0.248 4.804 4.556 0.000 0.000 0.279 108 H C 2.015 177.402 175.328 0.099 0.000 1.018 108 H CA -0.307 55.746 56.048 0.007 0.000 1.175 108 H CB 0.094 29.818 29.762 -0.064 0.000 1.485 108 H HN -0.054 nan 8.280 nan 0.000 0.543 109 R N 1.831 122.491 120.500 0.268 0.000 2.097 109 R HA -0.213 4.127 4.340 0.000 0.000 0.236 109 R C 2.173 178.591 176.300 0.196 0.000 1.135 109 R CA 2.047 58.356 56.100 0.350 0.000 0.934 109 R CB 0.002 30.470 30.300 0.279 0.000 0.846 109 R HN 0.231 nan 8.270 nan 0.000 0.431 110 K N -0.294 120.181 120.400 0.125 0.000 2.044 110 K HA -0.184 4.136 4.320 0.000 0.000 0.210 110 K C 1.934 178.586 176.600 0.087 0.000 1.049 110 K CA 1.765 58.102 56.287 0.083 0.000 0.927 110 K CB -0.256 32.279 32.500 0.058 0.000 0.713 110 K HN 0.304 nan 8.250 nan 0.000 0.443 111 A N 1.234 124.116 122.820 0.103 0.000 1.902 111 A HA -0.105 4.215 4.320 0.000 0.000 0.217 111 A C 2.169 179.805 177.584 0.085 0.000 1.181 111 A CA 1.365 53.454 52.037 0.086 0.000 0.623 111 A CB -0.580 18.474 19.000 0.091 0.000 0.818 111 A HN 0.340 nan 8.150 nan 0.000 0.443 112 L N -0.631 120.667 121.223 0.125 0.000 2.017 112 L HA -0.161 4.179 4.340 0.000 0.000 0.208 112 L C 2.537 179.471 176.870 0.105 0.000 1.073 112 L CA 1.156 56.072 54.840 0.126 0.000 0.745 112 L CB -0.603 41.585 42.059 0.216 0.000 0.894 112 L HN 0.239 nan 8.230 nan 0.000 0.432 113 V N -0.261 119.716 119.914 0.106 0.000 2.343 113 V HA -0.289 3.831 4.120 0.000 0.000 0.247 113 V C 2.092 178.214 176.094 0.046 0.000 1.051 113 V CA 1.891 64.228 62.300 0.062 0.000 1.036 113 V CB -0.554 31.294 31.823 0.040 0.000 0.654 113 V HN 0.421 nan 8.190 nan 0.000 0.451 114 D N -0.346 120.082 120.400 0.047 0.000 2.149 114 D HA -0.152 4.488 4.640 0.000 0.000 0.198 114 D C 2.413 178.731 176.300 0.030 0.000 0.990 114 D CA 1.722 55.742 54.000 0.034 0.000 0.839 114 D CB -0.323 40.498 40.800 0.034 0.000 0.948 114 D HN 0.393 nan 8.370 nan 0.000 0.460 115 S N -0.396 115.325 115.700 0.035 0.000 2.348 115 S HA -0.075 4.395 4.470 0.000 0.000 0.221 115 S C 2.072 176.687 174.600 0.025 0.000 1.033 115 S CA 0.664 58.880 58.200 0.027 0.000 1.010 115 S CB -0.308 62.909 63.200 0.029 0.000 0.891 115 S HN 0.186 nan 8.310 nan 0.000 0.442 116 L N 0.979 122.222 121.223 0.033 0.000 2.083 116 L HA -0.084 4.256 4.340 0.000 0.000 0.209 116 L C 2.850 179.734 176.870 0.022 0.000 1.083 116 L CA 1.458 56.316 54.840 0.029 0.000 0.752 116 L CB -0.725 41.356 42.059 0.037 0.000 0.899 116 L HN 0.402 nan 8.230 nan 0.000 0.433 117 S N -0.132 115.581 115.700 0.022 0.000 2.370 117 S HA -0.254 4.216 4.470 0.000 0.000 0.226 117 S C 2.200 176.809 174.600 0.015 0.000 1.033 117 S CA 1.563 59.773 58.200 0.018 0.000 1.011 117 S CB -0.129 63.081 63.200 0.017 0.000 0.852 117 S HN 0.348 nan 8.310 nan 0.000 0.457 118 R N -0.363 120.145 120.500 0.014 0.000 2.062 118 R HA 0.016 4.356 4.340 0.000 0.000 0.229 118 R C 2.079 178.383 176.300 0.007 0.000 1.128 118 R CA 1.408 57.514 56.100 0.010 0.000 0.960 118 R CB -0.372 29.933 30.300 0.009 0.000 0.855 118 R HN 0.376 nan 8.270 nan 0.000 0.432 119 L N 0.493 121.719 121.223 0.006 0.000 2.141 119 L HA -0.106 4.234 4.340 0.000 0.000 0.209 119 L C 1.815 178.688 176.870 0.005 0.000 1.094 119 L CA 1.124 55.965 54.840 0.001 0.000 0.763 119 L CB -0.327 41.730 42.059 -0.003 0.000 0.908 119 L HN 0.202 nan 8.230 nan 0.000 0.437 120 L N -0.976 120.253 121.223 0.011 0.000 2.567 120 L HA 0.161 4.501 4.340 0.000 0.000 0.225 120 L C 0.740 177.619 176.870 0.015 0.000 1.119 120 L CA 0.320 55.169 54.840 0.015 0.000 0.871 120 L CB -0.559 41.512 42.059 0.020 0.000 1.036 120 L HN 0.222 nan 8.230 nan 0.000 0.459 121 R N -0.176 120.331 120.500 0.013 0.000 3.264 121 R HA -0.179 4.161 4.340 0.000 0.000 0.251 121 R C -0.816 175.492 176.300 0.014 0.000 0.971 121 R CA 0.318 56.425 56.100 0.012 0.000 0.658 121 R CB -2.018 28.289 30.300 0.011 0.000 1.095 121 R HN 0.206 nan 8.270 nan 0.000 0.443 122 L N 0.505 121.737 121.223 0.015 0.000 2.354 122 L HA 0.618 4.958 4.340 0.000 0.000 0.269 122 L C -1.842 175.036 176.870 0.013 0.000 1.005 122 L CA -2.526 52.323 54.840 0.015 0.000 0.819 122 L CB 1.912 43.982 42.059 0.017 0.000 1.311 122 L HN -0.101 nan 8.230 nan 0.000 0.423 123 P HA 0.038 nan 4.420 nan 0.000 0.270 123 P C -0.300 177.006 177.300 0.009 0.000 1.223 123 P CA -0.302 62.804 63.100 0.010 0.000 0.785 123 P CB 0.712 32.417 31.700 0.009 0.000 0.923 124 Q N 1.335 121.140 119.800 0.008 0.000 2.170 124 Q HA -0.175 4.165 4.340 0.000 0.000 0.203 124 Q C 1.197 177.198 176.000 0.002 0.000 0.976 124 Q CA 2.116 57.923 55.803 0.007 0.000 0.858 124 Q CB -0.535 28.207 28.738 0.007 0.000 0.907 124 Q HN 0.693 nan 8.270 nan 0.000 0.433 125 D N -0.913 119.488 120.400 0.002 0.000 2.363 125 D HA -0.080 4.560 4.640 0.000 0.000 0.226 125 D C 1.279 177.580 176.300 0.001 0.000 1.020 125 D CA 0.348 54.347 54.000 -0.001 0.000 0.892 125 D CB 0.143 40.943 40.800 0.000 0.000 0.900 125 D HN -0.100 nan 8.370 nan 0.000 0.531 126 R N 0.160 120.663 120.500 0.005 0.000 2.432 126 R HA 0.229 4.569 4.340 0.000 0.000 0.260 126 R C -0.292 176.013 176.300 0.009 0.000 0.935 126 R CA -0.270 55.835 56.100 0.008 0.000 1.080 126 R CB 0.567 30.874 30.300 0.012 0.000 1.155 126 R HN 0.269 nan 8.270 nan 0.000 0.531 127 I N 0.857 121.430 120.570 0.004 0.000 2.330 127 I HA 0.268 4.438 4.170 0.000 0.000 0.286 127 I C 0.531 176.642 176.117 -0.010 0.000 1.025 127 I CA -0.805 60.497 61.300 0.004 0.000 1.197 127 I CB 1.178 39.182 38.000 0.007 0.000 1.358 127 I HN -0.057 nan 8.210 nan 0.000 0.467 128 G N 7.212 116.006 108.800 -0.010 0.000 2.607 128 G HA2 0.479 4.439 3.960 0.000 0.000 0.332 128 G HA3 0.479 4.439 3.960 0.000 0.000 0.332 128 G C -0.973 173.900 174.900 -0.044 0.000 1.046 128 G CA -0.248 44.835 45.100 -0.028 0.000 1.099 128 G HN 0.385 nan 8.290 nan 0.000 0.451 129 L N 3.561 124.728 121.223 -0.093 0.000 2.305 129 L HA 0.790 5.130 4.340 0.000 0.000 0.284 129 L C 0.318 176.995 176.870 -0.322 0.000 1.013 129 L CA -0.461 54.288 54.840 -0.150 0.000 0.819 129 L CB 1.748 43.725 42.059 -0.135 0.000 1.227 129 L HN 0.461 nan 8.230 nan 0.000 0.417 130 T N 1.077 115.465 114.554 -0.277 0.000 2.916 130 T HA 0.733 5.083 4.350 0.000 0.000 0.292 130 T C -0.727 173.832 174.700 -0.236 0.000 1.055 130 T CA -0.531 61.358 62.100 -0.353 0.000 1.009 130 T CB 1.257 70.039 68.868 -0.142 0.000 1.118 130 T HN 0.180 nan 8.240 nan 0.000 0.497 131 F N 1.190 121.154 119.950 0.025 0.000 2.482 131 F HA 0.766 5.293 4.527 -0.000 0.000 0.331 131 F C 0.330 176.144 175.800 0.023 0.000 1.115 131 F CA -1.270 56.745 58.000 0.026 0.000 0.955 131 F CB 1.886 40.902 39.000 0.027 0.000 1.136 131 F HN 0.379 nan 8.300 nan 0.000 0.452 132 K N 0.652 121.182 120.400 0.218 0.000 2.444 132 K HA 0.609 4.929 4.320 0.000 0.000 0.252 132 K C -0.360 176.298 176.600 0.096 0.000 0.993 132 K CA -0.737 55.626 56.287 0.126 0.000 0.847 132 K CB 2.050 34.604 32.500 0.089 0.000 1.340 132 K HN 0.692 nan 8.250 nan 0.000 0.446 133 T N -2.906 111.689 114.554 0.068 0.000 2.944 133 T HA 0.252 4.602 4.350 0.000 0.000 0.284 133 T C 0.946 175.673 174.700 0.045 0.000 1.010 133 T CA -0.498 61.632 62.100 0.051 0.000 1.025 133 T CB 1.112 70.003 68.868 0.038 0.000 1.079 133 T HN 0.446 nan 8.240 nan 0.000 0.516 134 S N -0.577 115.147 115.700 0.040 0.000 2.593 134 S HA 0.121 4.591 4.470 0.000 0.000 0.217 134 S C 0.498 175.114 174.600 0.027 0.000 0.966 134 S CA -0.117 58.104 58.200 0.034 0.000 0.914 134 S CB -0.906 62.315 63.200 0.034 0.000 0.776 134 S HN 0.875 nan 8.310 nan 0.000 0.523 135 E N 0.574 120.790 120.200 0.026 0.000 2.269 135 E HA -0.226 4.124 4.350 0.000 0.000 0.223 135 E C 0.860 177.471 176.600 0.019 0.000 1.244 135 E CA 0.323 56.736 56.400 0.021 0.000 0.713 135 E CB -2.008 27.703 29.700 0.019 0.000 1.178 135 E HN 1.022 nan 8.360 nan 0.000 0.370 136 G N -0.158 108.655 108.800 0.022 0.000 2.168 136 G HA2 -0.369 3.591 3.960 0.000 0.000 0.263 136 G HA3 -0.369 3.591 3.960 0.000 0.000 0.263 136 G C 0.660 175.572 174.900 0.021 0.000 0.977 136 G CA 0.572 45.685 45.100 0.022 0.000 0.659 136 G HN 0.401 nan 8.290 nan 0.000 0.533 137 L N 0.134 121.368 121.223 0.019 0.000 2.291 137 L HA 0.657 4.997 4.340 0.000 0.000 0.214 137 L C 1.658 178.534 176.870 0.010 0.000 1.120 137 L CA 2.443 57.290 54.840 0.011 0.000 0.799 137 L CB -0.016 42.047 42.059 0.008 0.000 0.925 137 L HN 1.143 nan 8.230 nan 0.000 0.446 138 A N -0.679 122.157 122.820 0.026 0.000 3.422 138 A HA 0.510 4.830 4.320 0.000 0.000 0.271 138 A C -2.106 175.532 177.584 0.090 0.000 1.104 138 A CA -0.394 51.669 52.037 0.043 0.000 0.899 138 A CB -0.134 18.870 19.000 0.006 0.000 1.309 138 A HN 0.164 nan 8.150 nan 0.000 0.580 139 P HA 0.051 nan 4.420 nan 0.000 0.241 139 P C 0.711 178.053 177.300 0.070 0.000 1.191 139 P CA 0.898 64.036 63.100 0.063 0.000 0.771 139 P CB 0.508 32.234 31.700 0.044 0.000 0.929 140 S N -1.288 114.484 115.700 0.120 0.000 2.663 140 S HA 0.178 4.648 4.470 0.000 0.000 0.243 140 S C 0.117 174.705 174.600 -0.020 0.000 1.009 140 S CA -0.346 57.886 58.200 0.054 0.000 0.988 140 S CB -0.175 63.048 63.200 0.039 0.000 0.896 140 S HN 0.266 nan 8.310 nan 0.000 0.502 141 H N -0.355 118.726 119.070 0.018 0.000 2.895 141 H HA 0.424 4.980 4.556 0.000 0.000 0.373 141 H C -1.201 174.145 175.328 0.029 0.000 1.174 141 H CA -0.563 55.501 56.048 0.028 0.000 1.144 141 H CB 2.034 31.811 29.762 0.024 0.000 1.793 141 H HN 0.035 nan 8.280 nan 0.000 0.551 142 V N 2.767 122.775 119.914 0.157 0.000 2.394 142 V HA 0.248 4.368 4.120 0.000 0.000 0.282 142 V C -0.822 175.350 176.094 0.130 0.000 1.031 142 V CA -0.239 62.129 62.300 0.113 0.000 0.881 142 V CB 1.386 33.251 31.823 0.071 0.000 0.982 142 V HN 0.723 nan 8.190 nan 0.000 0.451 143 Q N 5.024 124.883 119.800 0.097 0.000 2.345 143 Q HA 0.860 5.200 4.340 0.000 0.000 0.268 143 Q C -0.823 175.219 176.000 0.070 0.000 1.054 143 Q CA -0.668 55.180 55.803 0.075 0.000 0.835 143 Q CB 2.357 31.127 28.738 0.054 0.000 1.339 143 Q HN 0.939 nan 8.270 nan 0.000 0.447 144 A N 2.092 124.945 122.820 0.055 0.000 2.422 144 A HA 0.787 5.107 4.320 0.000 0.000 0.302 144 A C -1.168 176.420 177.584 0.007 0.000 1.041 144 A CA -0.662 51.403 52.037 0.047 0.000 0.708 144 A CB 1.468 20.500 19.000 0.053 0.000 1.257 144 A HN 0.709 nan 8.150 nan 0.000 0.414 145 R N 0.435 120.939 120.500 0.007 0.000 2.532 145 R HA 0.717 5.057 4.340 0.000 0.000 0.297 145 R C -0.766 175.515 176.300 -0.031 0.000 0.984 145 R CA -0.146 55.923 56.100 -0.052 0.000 0.884 145 R CB 2.298 32.642 30.300 0.075 0.000 1.182 145 R HN 1.046 nan 8.270 nan 0.000 0.442 146 A N 2.549 125.278 122.820 -0.152 0.000 2.414 146 A HA 0.696 5.016 4.320 0.000 0.000 0.306 146 A C -1.177 176.421 177.584 0.023 0.000 1.054 146 A CA -0.639 51.377 52.037 -0.035 0.000 0.724 146 A CB 1.696 20.678 19.000 -0.030 0.000 1.267 146 A HN 0.407 nan 8.150 nan 0.000 0.418 147 V N 2.214 122.201 119.914 0.122 0.000 2.513 147 V HA 0.662 4.782 4.120 0.000 0.000 0.299 147 V C -0.035 176.114 176.094 0.091 0.000 1.035 147 V CA -0.476 61.921 62.300 0.161 0.000 0.889 147 V CB 1.469 33.394 31.823 0.170 0.000 0.988 147 V HN 1.127 nan 8.190 nan 0.000 0.440 148 V N 3.241 123.206 119.914 0.086 0.000 2.769 148 V HA 0.854 4.974 4.120 0.000 0.000 0.312 148 V C -1.022 175.109 176.094 0.063 0.000 1.061 148 V CA -0.963 61.377 62.300 0.067 0.000 0.931 148 V CB 1.887 33.750 31.823 0.067 0.000 1.010 148 V HN 0.688 nan 8.190 nan 0.000 0.433 149 L N 4.235 125.490 121.223 0.053 0.000 2.362 149 L HA 0.866 5.206 4.340 0.000 0.000 0.275 149 L C -1.251 175.649 176.870 0.050 0.000 0.998 149 L CA -0.349 54.518 54.840 0.044 0.000 0.820 149 L CB 1.630 43.709 42.059 0.033 0.000 1.270 149 L HN 0.784 nan 8.230 nan 0.000 0.415 150 L N 3.830 125.085 121.223 0.053 0.000 2.386 150 L HA 0.597 4.937 4.340 0.000 0.000 0.271 150 L C -0.579 176.324 176.870 0.054 0.000 0.993 150 L CA -0.639 54.244 54.840 0.071 0.000 0.819 150 L CB 1.871 44.005 42.059 0.124 0.000 1.294 150 L HN 0.884 nan 8.230 nan 0.000 0.414 151 D N 0.000 120.432 120.400 0.053 0.000 6.856 151 D HA 0.000 4.640 4.640 0.000 0.000 0.175 151 D CA 0.000 54.024 54.000 0.040 0.000 0.868 151 D CB 0.000 40.829 40.800 0.048 0.000 0.688 151 D HN 0.000 nan 8.370 nan 0.000 0.683