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 3hf4_1_B DATA FIRST_RESID 1 DATA SEQUENCE VHLTDAEKAA VNGLWGKVNP DDVGGEALGR LLVVYPWTQR YFDSFGDLSS DATA SEQUENCE ASAIMGNPKV KAHGKKVINA FNDGLKHLDN LKGTFAHLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNMI VIVLGHHLGK EFTPCAQAAF QKVVAGVASA LAHKY 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 0.000 176.047 176.094 -0.078 0.000 1.182 1 V CA 0.000 62.263 62.300 -0.062 0.000 1.235 1 V CB 0.000 31.787 31.823 -0.060 0.000 1.184 2 H N 2.316 121.363 119.070 -0.039 0.000 2.568 2 H HA 0.247 4.801 4.556 -0.003 0.000 0.299 2 H C 0.749 176.046 175.328 -0.052 0.000 1.033 2 H CA 2.210 58.234 56.048 -0.039 0.000 1.148 2 H CB -0.033 29.709 29.762 -0.033 0.000 1.446 2 H HN 0.521 nan 8.280 nan 0.000 0.638 3 L N 1.924 123.212 121.223 0.107 0.000 3.460 3 L HA -0.213 4.125 4.340 -0.003 0.000 0.626 3 L C 0.611 177.483 176.870 0.002 0.000 1.036 3 L CA 0.939 55.782 54.840 0.004 0.000 1.167 3 L CB -1.636 40.389 42.059 -0.056 0.000 1.331 3 L HN 0.632 nan 8.230 nan 0.000 0.754 4 T N -2.388 112.167 114.554 0.002 0.000 2.689 4 T HA 0.211 4.559 4.350 -0.003 0.000 0.308 4 T C 1.107 175.794 174.700 -0.021 0.000 1.021 4 T CA -0.041 62.056 62.100 -0.005 0.000 0.973 4 T CB 0.571 69.433 68.868 -0.010 0.000 1.113 4 T HN 0.412 nan 8.240 nan 0.000 0.522 5 D N 0.474 120.864 120.400 -0.018 0.000 2.144 5 D HA -0.031 4.608 4.640 -0.003 0.000 0.199 5 D C 2.332 178.620 176.300 -0.021 0.000 0.984 5 D CA 1.646 55.635 54.000 -0.019 0.000 0.834 5 D CB -0.808 39.984 40.800 -0.014 0.000 0.955 5 D HN 0.709 nan 8.370 nan 0.000 0.465 6 A N 0.721 123.529 122.820 -0.020 0.000 1.930 6 A HA -0.158 4.161 4.320 -0.003 0.000 0.217 6 A C 2.026 179.593 177.584 -0.028 0.000 1.175 6 A CA 1.237 53.263 52.037 -0.019 0.000 0.627 6 A CB -0.384 18.605 19.000 -0.019 0.000 0.815 6 A HN 0.183 nan 8.150 nan 0.000 0.443 7 E N -0.498 119.677 120.200 -0.041 0.000 2.216 7 E HA -0.089 4.259 4.350 -0.003 0.000 0.192 7 E C 1.843 178.389 176.600 -0.090 0.000 0.988 7 E CA 0.519 56.880 56.400 -0.065 0.000 0.834 7 E CB 0.026 29.687 29.700 -0.066 0.000 0.772 7 E HN 0.317 nan 8.360 nan 0.000 0.479 8 K N 0.648 121.007 120.400 -0.070 0.000 2.025 8 K HA -0.049 4.270 4.320 -0.003 0.000 0.207 8 K C 2.122 178.691 176.600 -0.051 0.000 1.049 8 K CA 1.099 57.340 56.287 -0.075 0.000 0.933 8 K CB -0.278 32.188 32.500 -0.056 0.000 0.714 8 K HN 0.061 nan 8.250 nan 0.000 0.438 9 A N 1.133 123.939 122.820 -0.024 0.000 1.972 9 A HA -0.071 4.248 4.320 -0.003 0.000 0.219 9 A C 2.305 179.906 177.584 0.029 0.000 1.169 9 A CA 1.923 53.962 52.037 0.005 0.000 0.635 9 A CB -0.402 18.603 19.000 0.008 0.000 0.810 9 A HN 0.322 nan 8.150 nan 0.000 0.446 10 A N -0.759 122.070 122.820 0.016 0.000 1.897 10 A HA 0.099 4.417 4.320 -0.003 0.000 0.215 10 A C 2.212 179.861 177.584 0.108 0.000 1.181 10 A CA 1.507 53.581 52.037 0.061 0.000 0.620 10 A CB -0.789 18.231 19.000 0.034 0.000 0.821 10 A HN 0.311 nan 8.150 nan 0.000 0.443 11 V N 2.105 121.984 119.914 -0.059 0.000 2.307 11 V HA -0.235 3.884 4.120 -0.003 0.000 0.245 11 V C 2.305 178.471 176.094 0.121 0.000 1.045 11 V CA 2.265 64.417 62.300 -0.247 0.000 1.024 11 V CB -0.984 30.484 31.823 -0.593 0.000 0.651 11 V HN 0.906 nan 8.190 nan 0.000 0.449 12 N N 0.686 119.439 118.700 0.088 0.000 2.424 12 N HA 0.032 4.771 4.740 -0.003 0.000 0.178 12 N C 1.692 177.336 175.510 0.223 0.000 1.060 12 N CA 1.226 54.388 53.050 0.187 0.000 0.901 12 N CB -0.713 37.824 38.487 0.084 0.000 0.979 12 N HN 0.333 nan 8.380 nan 0.000 0.451 13 G N 0.740 109.646 108.800 0.178 0.000 2.408 13 G HA2 -0.043 3.915 3.960 -0.003 0.000 0.217 13 G HA3 -0.043 3.915 3.960 -0.003 0.000 0.217 13 G C 1.420 176.444 174.900 0.207 0.000 1.150 13 G CA 0.400 45.597 45.100 0.160 0.000 0.776 13 G HN 0.301 nan 8.290 nan 0.000 0.542 14 L N -1.285 120.122 121.223 0.307 0.000 2.354 14 L HA 0.188 4.526 4.340 -0.003 0.000 0.212 14 L C 2.464 179.564 176.870 0.383 0.000 1.091 14 L CA -0.120 54.922 54.840 0.337 0.000 0.828 14 L CB -0.203 42.114 42.059 0.430 0.000 0.973 14 L HN 0.383 nan 8.230 nan 0.000 0.461 15 W N 1.391 122.875 121.300 0.307 0.000 2.402 15 W HA -0.107 4.552 4.660 -0.003 0.000 0.286 15 W C 1.779 178.395 176.519 0.162 0.000 1.221 15 W CA 1.403 58.913 57.345 0.274 0.000 1.257 15 W CB 0.035 29.699 29.460 0.340 0.000 1.120 15 W HN 0.192 nan 8.180 nan 0.000 0.551 16 G N 0.863 109.797 108.800 0.224 0.000 2.559 16 G HA2 -0.267 3.691 3.960 -0.003 0.000 0.216 16 G HA3 -0.267 3.691 3.960 -0.003 0.000 0.216 16 G C 1.172 176.077 174.900 0.009 0.000 1.126 16 G CA 0.858 46.012 45.100 0.090 0.000 0.778 16 G HN 0.430 nan 8.290 nan 0.000 0.543 17 K N -0.319 120.089 120.400 0.013 0.000 2.618 17 K HA 0.452 4.770 4.320 -0.003 0.000 0.207 17 K C -0.258 176.310 176.600 -0.054 0.000 1.058 17 K CA -0.461 55.819 56.287 -0.011 0.000 1.086 17 K CB 0.713 33.228 32.500 0.025 0.000 0.827 17 K HN 0.161 nan 8.250 nan 0.000 0.481 18 V N -2.187 117.642 119.914 -0.142 0.000 3.001 18 V HA 0.462 4.580 4.120 -0.003 0.000 0.314 18 V C -1.013 174.939 176.094 -0.236 0.000 1.099 18 V CA -1.222 60.974 62.300 -0.173 0.000 0.989 18 V CB 1.739 33.430 31.823 -0.219 0.000 1.040 18 V HN 0.176 nan 8.190 nan 0.000 0.434 19 N N 3.249 121.859 118.700 -0.151 0.000 2.402 19 N HA 0.417 5.156 4.740 -0.003 0.000 0.252 19 N C -1.821 173.575 175.510 -0.190 0.000 1.118 19 N CA -2.090 50.875 53.050 -0.141 0.000 0.945 19 N CB 1.439 39.884 38.487 -0.070 0.000 1.147 19 N HN 0.479 nan 8.380 nan 0.000 0.495 20 P HA -0.031 nan 4.420 nan 0.000 0.219 20 P C 0.418 177.677 177.300 -0.068 0.000 1.150 20 P CA 0.856 63.796 63.100 -0.268 0.000 0.814 20 P CB 0.464 32.067 31.700 -0.162 0.000 0.787 21 D N -0.331 120.050 120.400 -0.032 0.000 2.117 21 D HA -0.143 4.496 4.640 -0.003 0.000 0.197 21 D C 1.392 177.690 176.300 -0.003 0.000 0.987 21 D CA 1.200 55.201 54.000 0.002 0.000 0.829 21 D CB -0.725 40.078 40.800 0.005 0.000 0.961 21 D HN 0.167 nan 8.370 nan 0.000 0.460 22 D N -0.056 120.340 120.400 -0.007 0.000 2.149 22 D HA -0.068 4.570 4.640 -0.003 0.000 0.201 22 D C 2.286 178.599 176.300 0.021 0.000 0.972 22 D CA 0.226 54.244 54.000 0.029 0.000 0.835 22 D CB -0.261 40.577 40.800 0.064 0.000 0.966 22 D HN 0.062 nan 8.370 nan 0.000 0.476 23 V N 1.008 120.891 119.914 -0.053 0.000 2.295 23 V HA -0.167 3.951 4.120 -0.003 0.000 0.246 23 V C 2.527 178.548 176.094 -0.122 0.000 1.049 23 V CA 2.135 64.328 62.300 -0.179 0.000 1.024 23 V CB -1.031 30.645 31.823 -0.245 0.000 0.648 23 V HN 0.279 nan 8.190 nan 0.000 0.447 24 G N -0.313 108.455 108.800 -0.054 0.000 2.408 24 G HA2 -0.117 3.842 3.960 -0.003 0.000 0.217 24 G HA3 -0.117 3.842 3.960 -0.003 0.000 0.217 24 G C 1.595 176.480 174.900 -0.025 0.000 1.150 24 G CA 0.914 45.996 45.100 -0.029 0.000 0.776 24 G HN 0.588 nan 8.290 nan 0.000 0.542 25 G N 0.605 109.397 108.800 -0.014 0.000 2.433 25 G HA2 -0.122 3.837 3.960 -0.003 0.000 0.216 25 G HA3 -0.122 3.837 3.960 -0.003 0.000 0.216 25 G C 1.618 176.505 174.900 -0.022 0.000 1.186 25 G CA 1.046 46.144 45.100 -0.003 0.000 0.779 25 G HN 0.508 nan 8.290 nan 0.000 0.543 26 E N 0.419 120.598 120.200 -0.036 0.000 2.072 26 E HA 0.051 4.400 4.350 -0.003 0.000 0.190 26 E C 2.929 179.472 176.600 -0.095 0.000 0.982 26 E CA 0.625 56.991 56.400 -0.057 0.000 0.803 26 E CB -0.141 29.535 29.700 -0.039 0.000 0.755 26 E HN 0.386 nan 8.360 nan 0.000 0.453 27 A N 1.437 124.189 122.820 -0.113 0.000 1.902 27 A HA -0.166 4.152 4.320 -0.003 0.000 0.217 27 A C 2.159 179.700 177.584 -0.071 0.000 1.181 27 A CA 0.937 52.906 52.037 -0.112 0.000 0.623 27 A CB -0.619 18.302 19.000 -0.132 0.000 0.818 27 A HN 0.237 nan 8.150 nan 0.000 0.443 28 L N -0.689 120.501 121.223 -0.055 0.000 2.027 28 L HA -0.108 4.231 4.340 -0.003 0.000 0.206 28 L C 2.649 179.474 176.870 -0.075 0.000 1.074 28 L CA 1.536 56.345 54.840 -0.052 0.000 0.745 28 L CB -0.823 41.217 42.059 -0.031 0.000 0.898 28 L HN 0.462 nan 8.230 nan 0.000 0.433 29 G N -0.441 108.321 108.800 -0.063 0.000 2.469 29 G HA2 -0.304 3.654 3.960 -0.003 0.000 0.219 29 G HA3 -0.304 3.654 3.960 -0.003 0.000 0.219 29 G C 1.649 176.504 174.900 -0.076 0.000 1.150 29 G CA 0.775 45.838 45.100 -0.063 0.000 0.763 29 G HN 0.350 nan 8.290 nan 0.000 0.561 30 R N -0.720 119.729 120.500 -0.085 0.000 2.090 30 R HA 0.079 4.417 4.340 -0.003 0.000 0.228 30 R C 2.489 178.737 176.300 -0.086 0.000 1.110 30 R CA 0.870 56.909 56.100 -0.101 0.000 0.973 30 R CB -0.449 29.780 30.300 -0.118 0.000 0.869 30 R HN 0.376 nan 8.270 nan 0.000 0.440 31 L N 1.179 122.379 121.223 -0.038 0.000 2.079 31 L HA -0.159 4.180 4.340 -0.003 0.000 0.210 31 L C 1.832 178.683 176.870 -0.032 0.000 1.081 31 L CA 1.683 56.542 54.840 0.031 0.000 0.752 31 L CB -0.216 41.867 42.059 0.040 0.000 0.896 31 L HN 0.106 nan 8.230 nan 0.000 0.433 32 L N -2.132 119.049 121.223 -0.070 0.000 2.093 32 L HA -0.139 4.200 4.340 -0.003 0.000 0.208 32 L C 2.306 179.112 176.870 -0.107 0.000 1.085 32 L CA 0.689 55.480 54.840 -0.081 0.000 0.755 32 L CB -0.717 41.293 42.059 -0.082 0.000 0.904 32 L HN 0.088 nan 8.230 nan 0.000 0.435 33 V N -0.825 119.019 119.914 -0.117 0.000 2.255 33 V HA -0.193 3.926 4.120 -0.003 0.000 0.243 33 V C 2.367 178.335 176.094 -0.209 0.000 1.038 33 V CA 1.538 63.759 62.300 -0.133 0.000 1.008 33 V CB -0.247 31.505 31.823 -0.117 0.000 0.645 33 V HN 0.161 nan 8.190 nan 0.000 0.449 34 V N -1.438 118.297 119.914 -0.299 0.000 2.358 34 V HA -0.167 3.951 4.120 -0.003 0.000 0.246 34 V C 0.839 176.469 176.094 -0.774 0.000 1.047 34 V CA 1.453 63.428 62.300 -0.542 0.000 1.035 34 V CB -0.688 30.715 31.823 -0.701 0.000 0.658 34 V HN 0.607 nan 8.190 nan 0.000 0.452 35 Y N -0.472 119.580 120.300 -0.412 0.000 2.919 35 Y HA 0.403 4.951 4.550 -0.003 0.000 0.341 35 Y C -1.917 173.416 175.900 -0.944 0.000 1.045 35 Y CA -2.724 54.819 58.100 -0.927 0.000 1.218 35 Y CB 0.534 38.339 38.460 -1.092 0.000 1.137 35 Y HN 0.166 nan 8.280 nan 0.000 0.577 36 P HA -0.157 nan 4.420 nan 0.000 0.220 36 P C 1.190 178.456 177.300 -0.058 0.000 1.148 36 P CA 1.387 64.392 63.100 -0.159 0.000 0.803 36 P CB -0.032 31.661 31.700 -0.012 0.000 0.782 37 W N 0.253 121.618 121.300 0.109 0.000 2.421 37 W HA -0.115 4.544 4.660 -0.002 0.000 0.270 37 W C 1.568 178.160 176.519 0.121 0.000 1.233 37 W CA 1.582 58.973 57.345 0.077 0.000 1.226 37 W CB -2.593 26.907 29.460 0.066 0.000 1.121 37 W HN -0.074 nan 8.180 nan 0.000 0.579 38 T N -1.419 113.103 114.554 -0.053 0.000 2.929 38 T HA -0.246 4.103 4.350 -0.003 0.000 0.271 38 T C 1.551 176.447 174.700 0.328 0.000 1.085 38 T CA 1.699 63.955 62.100 0.260 0.000 1.125 38 T CB -0.664 68.254 68.868 0.084 0.000 0.874 38 T HN 0.467 nan 8.240 nan 0.000 0.494 39 Q N 0.561 120.457 119.800 0.160 0.000 2.181 39 Q HA -0.108 4.231 4.340 -0.003 0.000 0.205 39 Q C 2.543 178.605 176.000 0.104 0.000 0.980 39 Q CA 1.414 57.303 55.803 0.144 0.000 0.862 39 Q CB -0.277 28.501 28.738 0.066 0.000 0.905 39 Q HN 0.558 nan 8.270 nan 0.000 0.429 40 R N -0.117 120.390 120.500 0.012 0.000 2.091 40 R HA -0.195 4.143 4.340 -0.003 0.000 0.238 40 R C 1.762 177.943 176.300 -0.198 0.000 1.136 40 R CA 1.601 57.623 56.100 -0.130 0.000 0.959 40 R CB -0.156 29.991 30.300 -0.255 0.000 0.856 40 R HN 0.347 nan 8.270 nan 0.000 0.437 41 Y N -1.026 119.191 120.300 -0.137 0.000 2.274 41 Y HA -0.135 4.414 4.550 -0.003 0.000 0.290 41 Y C 0.667 176.233 175.900 -0.556 0.000 1.145 41 Y CA 0.614 58.495 58.100 -0.364 0.000 1.203 41 Y CB 0.052 38.190 38.460 -0.536 0.000 0.984 41 Y HN -0.032 nan 8.280 nan 0.000 0.533 42 F N 1.368 121.251 119.950 -0.110 0.000 2.611 42 F HA 0.139 4.664 4.527 -0.003 0.000 0.321 42 F C 1.019 176.714 175.800 -0.175 0.000 1.208 42 F CA -1.002 56.751 58.000 -0.413 0.000 1.249 42 F CB -0.113 38.271 39.000 -1.027 0.000 1.514 42 F HN 0.165 nan 8.300 nan 0.000 0.561 43 D N -1.294 119.145 120.400 0.066 0.000 2.323 43 D HA -0.130 4.508 4.640 -0.003 0.000 0.209 43 D C 1.891 178.303 176.300 0.187 0.000 0.973 43 D CA 0.587 54.651 54.000 0.106 0.000 0.874 43 D CB -0.072 40.757 40.800 0.047 0.000 0.930 43 D HN 0.308 nan 8.370 nan 0.000 0.521 44 S N -1.035 114.829 115.700 0.273 0.000 2.603 44 S HA -0.009 4.459 4.470 -0.003 0.000 0.229 44 S C 0.647 175.490 174.600 0.404 0.000 0.972 44 S CA -0.103 58.284 58.200 0.312 0.000 0.935 44 S CB -0.568 62.818 63.200 0.310 0.000 0.769 44 S HN 0.136 nan 8.310 nan 0.000 0.536 45 F N 1.242 121.239 119.950 0.079 0.000 2.695 45 F HA 0.390 4.916 4.527 -0.002 0.000 0.303 45 F C 1.758 177.581 175.800 0.038 0.000 1.091 45 F CA -0.102 57.932 58.000 0.057 0.000 1.300 45 F CB -0.141 38.896 39.000 0.062 0.000 1.071 45 F HN 0.323 nan 8.300 nan 0.000 0.578 46 G N 0.443 109.361 108.800 0.197 0.000 2.498 46 G HA2 -0.319 3.640 3.960 -0.003 0.000 0.251 46 G HA3 -0.319 3.640 3.960 -0.003 0.000 0.251 46 G C -0.539 174.425 174.900 0.107 0.000 1.170 46 G CA -0.142 45.026 45.100 0.113 0.000 0.944 46 G HN 0.271 nan 8.290 nan 0.000 0.567 47 D N 0.700 121.146 120.400 0.076 0.000 2.390 47 D HA 0.528 5.166 4.640 -0.003 0.000 0.249 47 D C 0.997 177.339 176.300 0.070 0.000 1.144 47 D CA 0.171 54.208 54.000 0.061 0.000 0.880 47 D CB 0.321 41.145 40.800 0.040 0.000 1.182 47 D HN 0.488 nan 8.370 nan 0.000 0.451 48 L N 3.044 124.303 121.223 0.060 0.000 3.320 48 L HA 0.124 4.463 4.340 -0.003 0.000 0.331 48 L C 0.927 177.814 176.870 0.030 0.000 1.306 48 L CA -0.189 54.682 54.840 0.051 0.000 0.892 48 L CB 0.398 42.495 42.059 0.064 0.000 1.337 48 L HN 0.410 nan 8.230 nan 0.000 0.604 49 S N -1.900 113.815 115.700 0.025 0.000 2.575 49 S HA 0.192 4.661 4.470 -0.003 0.000 0.215 49 S C 0.585 175.190 174.600 0.008 0.000 0.966 49 S CA 0.084 58.294 58.200 0.017 0.000 0.911 49 S CB 0.173 63.384 63.200 0.018 0.000 0.780 49 S HN 0.403 nan 8.310 nan 0.000 0.514 50 S N -0.924 114.779 115.700 0.004 0.000 2.596 50 S HA 0.773 5.241 4.470 -0.003 0.000 0.270 50 S C 0.701 175.294 174.600 -0.011 0.000 1.155 50 S CA -0.315 57.883 58.200 -0.004 0.000 0.827 50 S CB 0.936 64.135 63.200 -0.002 0.000 1.130 50 S HN 0.374 nan 8.310 nan 0.000 0.467 51 A N 2.029 124.838 122.820 -0.019 0.000 1.902 51 A HA 0.025 4.344 4.320 -0.003 0.000 0.217 51 A C 2.374 179.946 177.584 -0.020 0.000 1.181 51 A CA 2.307 54.328 52.037 -0.027 0.000 0.623 51 A CB -1.630 17.349 19.000 -0.034 0.000 0.818 51 A HN 1.705 nan 8.150 nan 0.000 0.443 52 S N 0.192 115.884 115.700 -0.014 0.000 2.399 52 S HA 0.047 4.515 4.470 -0.003 0.000 0.231 52 S C 2.061 176.658 174.600 -0.005 0.000 1.022 52 S CA 1.329 59.523 58.200 -0.010 0.000 0.983 52 S CB -0.625 62.571 63.200 -0.007 0.000 0.803 52 S HN 0.851 nan 8.310 nan 0.000 0.480 53 A N 3.077 125.896 122.820 -0.002 0.000 1.855 53 A HA 0.112 4.431 4.320 -0.003 0.000 0.215 53 A C 2.374 179.964 177.584 0.009 0.000 1.191 53 A CA 1.449 53.489 52.037 0.006 0.000 0.613 53 A CB -0.946 18.061 19.000 0.011 0.000 0.829 53 A HN 0.828 nan 8.150 nan 0.000 0.442 54 I N -3.951 116.623 120.570 0.006 0.000 2.676 54 I HA -0.111 4.058 4.170 -0.003 0.000 0.259 54 I C 1.911 178.029 176.117 0.001 0.000 1.194 54 I CA 1.131 62.438 61.300 0.011 0.000 1.473 54 I CB -0.400 37.600 38.000 -0.000 0.000 1.096 54 I HN 0.096 nan 8.210 nan 0.000 0.443 55 M N 1.712 121.306 119.600 -0.009 0.000 2.349 55 M HA 0.115 4.593 4.480 -0.003 0.000 0.266 55 M C 2.148 178.445 176.300 -0.005 0.000 1.076 55 M CA 1.383 56.676 55.300 -0.013 0.000 1.126 55 M CB -1.213 31.374 32.600 -0.020 0.000 1.392 55 M HN 0.450 nan 8.290 nan 0.000 0.440 56 G N 0.018 108.816 108.800 -0.002 0.000 2.939 56 G HA2 -0.075 3.884 3.960 -0.003 0.000 0.210 56 G HA3 -0.075 3.884 3.960 -0.003 0.000 0.210 56 G C 0.644 175.543 174.900 -0.001 0.000 1.160 56 G CA -0.218 44.881 45.100 -0.002 0.000 0.770 56 G HN 0.339 nan 8.290 nan 0.000 0.543 57 N N 1.263 119.967 118.700 0.006 0.000 2.452 57 N HA 0.112 4.850 4.740 -0.003 0.000 0.266 57 N C -1.488 174.015 175.510 -0.012 0.000 1.209 57 N CA -1.382 51.671 53.050 0.006 0.000 0.929 57 N CB 2.058 40.567 38.487 0.037 0.000 1.063 57 N HN -0.077 nan 8.380 nan 0.000 0.472 58 P HA -0.055 nan 4.420 nan 0.000 0.216 58 P C 1.075 178.321 177.300 -0.090 0.000 1.153 58 P CA 1.163 64.235 63.100 -0.047 0.000 0.844 58 P CB 0.380 32.052 31.700 -0.047 0.000 0.787 59 K N -0.164 120.133 120.400 -0.172 0.000 2.103 59 K HA -0.108 4.210 4.320 -0.003 0.000 0.207 59 K C 1.839 178.207 176.600 -0.387 0.000 1.048 59 K CA 1.142 57.187 56.287 -0.403 0.000 0.930 59 K CB -1.033 31.076 32.500 -0.651 0.000 0.716 59 K HN -0.118 nan 8.250 nan 0.000 0.444 60 V N 0.816 120.679 119.914 -0.086 0.000 2.307 60 V HA -0.243 3.876 4.120 -0.003 0.000 0.245 60 V C 2.012 178.167 176.094 0.101 0.000 1.045 60 V CA 1.820 64.215 62.300 0.159 0.000 1.024 60 V CB -0.330 31.570 31.823 0.128 0.000 0.651 60 V HN 0.317 nan 8.190 nan 0.000 0.449 61 K N 0.197 120.616 120.400 0.033 0.000 2.097 61 K HA -0.072 4.246 4.320 -0.003 0.000 0.205 61 K C 2.297 178.917 176.600 0.034 0.000 1.050 61 K CA 1.361 57.664 56.287 0.026 0.000 0.938 61 K CB -0.390 32.113 32.500 0.006 0.000 0.718 61 K HN 0.461 nan 8.250 nan 0.000 0.442 62 A N 0.755 123.586 122.820 0.019 0.000 1.933 62 A HA -0.219 4.100 4.320 -0.003 0.000 0.218 62 A C 1.911 179.548 177.584 0.089 0.000 1.175 62 A CA 1.735 53.789 52.037 0.028 0.000 0.628 62 A CB -0.647 18.346 19.000 -0.011 0.000 0.814 62 A HN 0.355 nan 8.150 nan 0.000 0.444 63 H N -0.632 118.465 119.070 0.044 0.000 2.395 63 H HA 0.078 4.633 4.556 -0.003 0.000 0.299 63 H C 2.140 177.546 175.328 0.130 0.000 1.070 63 H CA 1.480 57.616 56.048 0.147 0.000 1.356 63 H CB -0.406 29.558 29.762 0.336 0.000 1.401 63 H HN 0.345 nan 8.280 nan 0.000 0.524 64 G N 0.699 109.548 108.800 0.081 0.000 2.432 64 G HA2 -0.268 3.691 3.960 -0.003 0.000 0.219 64 G HA3 -0.268 3.691 3.960 -0.003 0.000 0.219 64 G C 1.727 176.630 174.900 0.006 0.000 1.135 64 G CA 0.583 45.693 45.100 0.017 0.000 0.767 64 G HN 0.303 nan 8.290 nan 0.000 0.550 65 K N 0.807 121.219 120.400 0.020 0.000 2.097 65 K HA -0.065 4.253 4.320 -0.003 0.000 0.205 65 K C 2.410 179.031 176.600 0.034 0.000 1.050 65 K CA 0.918 57.226 56.287 0.034 0.000 0.938 65 K CB -0.161 32.360 32.500 0.034 0.000 0.718 65 K HN 0.199 nan 8.250 nan 0.000 0.442 66 K N 0.405 120.797 120.400 -0.012 0.000 2.025 66 K HA -0.073 4.246 4.320 -0.003 0.000 0.207 66 K C 2.199 178.795 176.600 -0.007 0.000 1.049 66 K CA 1.031 57.307 56.287 -0.020 0.000 0.933 66 K CB -0.370 32.085 32.500 -0.075 0.000 0.714 66 K HN -0.012 nan 8.250 nan 0.000 0.438 67 V N 1.618 121.480 119.914 -0.086 0.000 2.407 67 V HA -0.206 3.912 4.120 -0.003 0.000 0.248 67 V C 2.283 178.461 176.094 0.139 0.000 1.055 67 V CA 1.274 63.579 62.300 0.010 0.000 1.049 67 V CB -0.316 31.487 31.823 -0.033 0.000 0.662 67 V HN 0.172 nan 8.190 nan 0.000 0.455 68 I N 0.180 120.834 120.570 0.141 0.000 2.617 68 I HA -0.124 4.044 4.170 -0.003 0.000 0.256 68 I C 1.997 178.315 176.117 0.336 0.000 1.167 68 I CA 1.397 62.858 61.300 0.268 0.000 1.469 68 I CB -0.445 37.693 38.000 0.230 0.000 1.098 68 I HN 0.324 nan 8.210 nan 0.000 0.436 69 N N 0.073 118.905 118.700 0.221 0.000 2.188 69 N HA -0.132 4.606 4.740 -0.003 0.000 0.184 69 N C 1.923 177.547 175.510 0.190 0.000 1.018 69 N CA 1.010 54.175 53.050 0.191 0.000 0.858 69 N CB -0.150 38.412 38.487 0.124 0.000 0.989 69 N HN 0.408 nan 8.380 nan 0.000 0.426 70 A N 0.677 123.628 122.820 0.218 0.000 1.930 70 A HA -0.127 4.192 4.320 -0.003 0.000 0.217 70 A C 1.896 179.707 177.584 0.378 0.000 1.175 70 A CA 0.825 53.016 52.037 0.256 0.000 0.627 70 A CB -0.783 18.419 19.000 0.336 0.000 0.815 70 A HN 0.373 nan 8.150 nan 0.000 0.443 71 F N 1.118 121.219 119.950 0.251 0.000 2.171 71 F HA -0.186 4.339 4.527 -0.003 0.000 0.300 71 F C 1.901 177.768 175.800 0.112 0.000 1.090 71 F CA 1.924 60.052 58.000 0.213 0.000 1.293 71 F CB -0.479 38.599 39.000 0.130 0.000 1.013 71 F HN 0.340 nan 8.300 nan 0.000 0.486 72 N N -0.296 118.506 118.700 0.170 0.000 2.188 72 N HA -0.195 4.543 4.740 -0.003 0.000 0.184 72 N C 1.412 176.886 175.510 -0.061 0.000 1.018 72 N CA 1.146 54.221 53.050 0.043 0.000 0.858 72 N CB -0.112 38.516 38.487 0.236 0.000 0.989 72 N HN 0.169 nan 8.380 nan 0.000 0.426 73 D N -0.350 120.036 120.400 -0.024 0.000 2.123 73 D HA -0.104 4.535 4.640 -0.003 0.000 0.196 73 D C 1.892 178.126 176.300 -0.110 0.000 0.992 73 D CA 1.067 55.033 54.000 -0.056 0.000 0.833 73 D CB -0.727 39.988 40.800 -0.142 0.000 0.954 73 D HN 0.389 nan 8.370 nan 0.000 0.455 74 G N 0.715 109.418 108.800 -0.161 0.000 2.440 74 G HA2 -0.220 3.739 3.960 -0.003 0.000 0.218 74 G HA3 -0.220 3.739 3.960 -0.003 0.000 0.218 74 G C 1.748 176.521 174.900 -0.212 0.000 1.154 74 G CA 0.509 45.542 45.100 -0.110 0.000 0.767 74 G HN 0.290 nan 8.290 nan 0.000 0.552 75 L N -0.093 120.918 121.223 -0.354 0.000 2.083 75 L HA -0.029 4.309 4.340 -0.003 0.000 0.209 75 L C 2.888 179.600 176.870 -0.265 0.000 1.083 75 L CA 0.979 55.604 54.840 -0.359 0.000 0.752 75 L CB -0.346 41.434 42.059 -0.464 0.000 0.899 75 L HN 0.071 nan 8.230 nan 0.000 0.433 76 K N -0.264 119.977 120.400 -0.264 0.000 2.155 76 K HA -0.056 4.263 4.320 -0.003 0.000 0.203 76 K C 0.443 176.711 176.600 -0.553 0.000 1.052 76 K CA 1.200 57.251 56.287 -0.393 0.000 0.948 76 K CB -0.140 32.092 32.500 -0.446 0.000 0.728 76 K HN 0.456 nan 8.250 nan 0.000 0.448 77 H N -0.126 118.861 119.070 -0.139 0.000 2.500 77 H HA 0.243 4.797 4.556 -0.003 0.000 0.243 77 H C 0.885 176.144 175.328 -0.115 0.000 1.318 77 H CA -0.188 55.785 56.048 -0.124 0.000 1.077 77 H CB -0.042 29.635 29.762 -0.142 0.000 1.748 77 H HN -0.096 nan 8.280 nan 0.000 0.556 78 L N -0.001 121.188 121.223 -0.057 0.000 2.353 78 L HA -0.150 4.188 4.340 -0.003 0.000 0.220 78 L C 1.198 178.045 176.870 -0.038 0.000 1.133 78 L CA 0.886 55.691 54.840 -0.059 0.000 0.798 78 L CB 0.050 42.049 42.059 -0.099 0.000 0.922 78 L HN 0.475 nan 8.230 nan 0.000 0.445 79 D N -0.334 120.051 120.400 -0.025 0.000 2.117 79 D HA -0.138 4.501 4.640 -0.003 0.000 0.198 79 D C 1.017 177.304 176.300 -0.021 0.000 0.982 79 D CA 1.163 55.149 54.000 -0.024 0.000 0.828 79 D CB -0.205 40.587 40.800 -0.014 0.000 0.967 79 D HN 0.174 nan 8.370 nan 0.000 0.464 80 N N 0.065 118.760 118.700 -0.008 0.000 2.813 80 N HA 0.081 4.820 4.740 -0.003 0.000 0.282 80 N C 0.320 175.813 175.510 -0.028 0.000 1.748 80 N CA -0.146 52.888 53.050 -0.027 0.000 0.860 80 N CB 0.275 38.739 38.487 -0.039 0.000 1.204 80 N HN -0.165 nan 8.380 nan 0.000 0.490 81 L N 1.473 122.696 121.223 0.000 0.000 2.093 81 L HA 0.044 4.382 4.340 -0.003 0.000 0.208 81 L C 1.608 178.548 176.870 0.116 0.000 1.085 81 L CA 1.704 56.594 54.840 0.082 0.000 0.755 81 L CB -0.062 42.061 42.059 0.106 0.000 0.904 81 L HN 0.310 nan 8.230 nan 0.000 0.435 82 K N -0.857 119.541 120.400 -0.004 0.000 2.147 82 K HA -0.017 4.301 4.320 -0.003 0.000 0.205 82 K C 1.954 178.551 176.600 -0.005 0.000 1.049 82 K CA 1.222 57.465 56.287 -0.073 0.000 0.936 82 K CB -1.056 31.307 32.500 -0.228 0.000 0.722 82 K HN 0.341 nan 8.250 nan 0.000 0.446 83 G N -0.026 108.758 108.800 -0.027 0.000 2.453 83 G HA2 -0.134 3.824 3.960 -0.003 0.000 0.215 83 G HA3 -0.134 3.824 3.960 -0.003 0.000 0.215 83 G C 1.373 176.219 174.900 -0.089 0.000 1.147 83 G CA 0.680 45.757 45.100 -0.040 0.000 0.802 83 G HN 0.255 nan 8.290 nan 0.000 0.535 84 T N 1.019 115.475 114.554 -0.163 0.000 2.777 84 T HA -0.035 4.314 4.350 -0.003 0.000 0.266 84 T C 1.288 175.759 174.700 -0.382 0.000 1.040 84 T CA 0.625 62.515 62.100 -0.349 0.000 1.141 84 T CB -0.284 68.274 68.868 -0.516 0.000 0.868 84 T HN 0.239 nan 8.240 nan 0.000 0.444 85 F N 1.044 120.974 119.950 -0.034 0.000 2.777 85 F HA 0.513 5.039 4.527 -0.002 0.000 0.291 85 F C 1.781 177.588 175.800 0.013 0.000 1.187 85 F CA -0.769 57.223 58.000 -0.013 0.000 1.406 85 F CB -0.438 38.532 39.000 -0.051 0.000 0.982 85 F HN 0.108 nan 8.300 nan 0.000 0.509 86 A N 0.027 122.922 122.820 0.125 0.000 1.841 86 A HA -0.262 4.057 4.320 -0.003 0.000 0.214 86 A C 2.049 179.706 177.584 0.122 0.000 1.195 86 A CA 2.060 54.166 52.037 0.115 0.000 0.611 86 A CB -0.917 18.125 19.000 0.070 0.000 0.835 86 A HN 0.526 nan 8.150 nan 0.000 0.443 87 H N -0.158 118.937 119.070 0.042 0.000 2.353 87 H HA 0.019 4.573 4.556 -0.002 0.000 0.300 87 H C 1.691 177.061 175.328 0.070 0.000 1.090 87 H CA 1.886 57.957 56.048 0.038 0.000 1.327 87 H CB -0.231 29.543 29.762 0.020 0.000 1.383 87 H HN 0.351 nan 8.280 nan 0.000 0.508 88 L N -0.812 120.491 121.223 0.134 0.000 2.156 88 L HA -0.114 4.224 4.340 -0.003 0.000 0.208 88 L C 2.746 179.718 176.870 0.171 0.000 1.095 88 L CA 1.101 56.046 54.840 0.175 0.000 0.770 88 L CB -0.534 41.727 42.059 0.336 0.000 0.914 88 L HN 0.295 nan 8.230 nan 0.000 0.439 89 S N -0.036 115.715 115.700 0.085 0.000 2.356 89 S HA -0.259 4.209 4.470 -0.003 0.000 0.223 89 S C 1.979 176.554 174.600 -0.040 0.000 1.032 89 S CA 1.724 59.935 58.200 0.019 0.000 1.005 89 S CB -0.089 63.143 63.200 0.053 0.000 0.867 89 S HN 0.480 nan 8.310 nan 0.000 0.449 90 E N -0.117 120.031 120.200 -0.087 0.000 2.077 90 E HA -0.174 4.174 4.350 -0.003 0.000 0.193 90 E C 2.123 178.617 176.600 -0.177 0.000 0.989 90 E CA 1.326 57.637 56.400 -0.147 0.000 0.800 90 E CB -0.258 29.349 29.700 -0.155 0.000 0.746 90 E HN 0.486 nan 8.360 nan 0.000 0.452 91 L N 0.391 121.481 121.223 -0.221 0.000 2.017 91 L HA -0.172 4.166 4.340 -0.003 0.000 0.208 91 L C 1.957 178.695 176.870 -0.220 0.000 1.073 91 L CA 2.112 56.793 54.840 -0.265 0.000 0.745 91 L CB -0.435 41.420 42.059 -0.340 0.000 0.894 91 L HN 0.184 nan 8.230 nan 0.000 0.432 92 H N -2.285 116.755 119.070 -0.050 0.000 2.428 92 H HA -0.037 4.518 4.556 -0.003 0.000 0.296 92 H C 2.188 177.542 175.328 0.044 0.000 1.062 92 H CA 1.742 57.821 56.048 0.052 0.000 1.350 92 H CB -0.215 29.677 29.762 0.217 0.000 1.403 92 H HN 0.398 nan 8.280 nan 0.000 0.533 93 C N -0.312 119.023 119.300 0.058 0.000 2.527 93 C HA 0.058 4.516 4.460 -0.003 0.000 0.280 93 C C 1.708 176.601 174.990 -0.162 0.000 1.353 93 C CA 0.324 59.289 59.018 -0.088 0.000 1.749 93 C CB 0.125 27.524 27.740 -0.568 0.000 2.088 93 C HN 0.555 nan 8.230 nan 0.000 0.508 94 D N 0.454 120.713 120.400 -0.235 0.000 2.490 94 D HA 0.008 4.646 4.640 -0.003 0.000 0.244 94 D C 2.141 178.141 176.300 -0.500 0.000 0.979 94 D CA 0.778 54.598 54.000 -0.300 0.000 0.924 94 D CB -0.082 40.614 40.800 -0.173 0.000 1.075 94 D HN 0.193 nan 8.370 nan 0.000 0.488 95 K N 0.013 120.210 120.400 -0.338 0.000 2.098 95 K HA 0.182 4.500 4.320 -0.003 0.000 0.203 95 K C 1.622 178.059 176.600 -0.272 0.000 1.051 95 K CA 0.791 56.918 56.287 -0.267 0.000 0.957 95 K CB 0.084 32.486 32.500 -0.163 0.000 0.738 95 K HN 0.041 nan 8.250 nan 0.000 0.447 96 L N -0.759 120.326 121.223 -0.230 0.000 2.463 96 L HA 0.124 4.463 4.340 -0.003 0.000 0.219 96 L C -0.144 176.777 176.870 0.085 0.000 1.088 96 L CA -0.093 54.706 54.840 -0.069 0.000 0.849 96 L CB -0.109 41.903 42.059 -0.078 0.000 1.012 96 L HN 0.323 nan 8.230 nan 0.000 0.468 97 H N -0.311 118.827 119.070 0.113 0.000 2.756 97 H HA -0.107 4.448 4.556 -0.002 0.000 0.315 97 H C -0.380 175.063 175.328 0.191 0.000 1.210 97 H CA 0.141 56.284 56.048 0.158 0.000 1.150 97 H CB -1.909 27.930 29.762 0.128 0.000 1.463 97 H HN 0.023 nan 8.280 nan 0.000 0.427 98 V N 1.127 121.161 119.914 0.200 0.000 2.432 98 V HA 0.037 4.156 4.120 -0.003 0.000 0.275 98 V C 1.012 177.048 176.094 -0.098 0.000 1.043 98 V CA -0.387 61.866 62.300 -0.077 0.000 0.925 98 V CB 1.641 33.319 31.823 -0.241 0.000 0.985 98 V HN 0.360 nan 8.190 nan 0.000 0.466 99 D N 7.527 127.818 120.400 -0.182 0.000 2.417 99 D HA 0.141 4.780 4.640 -0.003 0.000 0.250 99 D C -1.139 174.833 176.300 -0.546 0.000 1.166 99 D CA -1.124 52.709 54.000 -0.278 0.000 0.881 99 D CB 1.426 42.119 40.800 -0.179 0.000 1.164 99 D HN 0.271 nan 8.370 nan 0.000 0.467 100 P HA -0.229 nan 4.420 nan 0.000 0.217 100 P C 1.013 178.079 177.300 -0.390 0.000 1.148 100 P CA 1.028 63.844 63.100 -0.473 0.000 0.834 100 P CB 0.236 31.854 31.700 -0.136 0.000 0.783 101 E N 0.720 120.748 120.200 -0.287 0.000 2.209 101 E HA -0.196 4.153 4.350 -0.003 0.000 0.196 101 E C 1.589 178.073 176.600 -0.194 0.000 0.993 101 E CA 1.510 57.805 56.400 -0.176 0.000 0.819 101 E CB -1.132 28.486 29.700 -0.136 0.000 0.745 101 E HN 0.288 nan 8.360 nan 0.000 0.477 102 N N -1.013 117.498 118.700 -0.314 0.000 2.381 102 N HA -0.084 4.655 4.740 -0.003 0.000 0.182 102 N C 0.951 176.347 175.510 -0.189 0.000 1.025 102 N CA 0.970 53.860 53.050 -0.267 0.000 0.888 102 N CB -0.134 38.168 38.487 -0.309 0.000 0.965 102 N HN 0.146 nan 8.380 nan 0.000 0.438 103 F N 1.252 121.151 119.950 -0.085 0.000 2.113 103 F HA -0.040 4.486 4.527 -0.002 0.000 0.297 103 F C 2.304 178.057 175.800 -0.077 0.000 1.103 103 F CA 0.838 58.780 58.000 -0.096 0.000 1.248 103 F CB -0.743 38.196 39.000 -0.101 0.000 0.999 103 F HN 0.101 nan 8.300 nan 0.000 0.475 104 R N 0.636 121.199 120.500 0.106 0.000 2.189 104 R HA -0.057 4.282 4.340 -0.003 0.000 0.223 104 R C 1.771 178.071 176.300 -0.000 0.000 1.092 104 R CA 1.151 57.280 56.100 0.049 0.000 0.989 104 R CB -0.917 29.404 30.300 0.035 0.000 0.876 104 R HN 0.306 nan 8.270 nan 0.000 0.457 105 L N 0.445 121.629 121.223 -0.064 0.000 2.027 105 L HA -0.107 4.231 4.340 -0.003 0.000 0.206 105 L C 2.387 179.229 176.870 -0.046 0.000 1.074 105 L CA 0.629 55.381 54.840 -0.146 0.000 0.745 105 L CB -0.473 41.344 42.059 -0.404 0.000 0.898 105 L HN 0.189 nan 8.230 nan 0.000 0.433 106 L N 0.385 121.600 121.223 -0.013 0.000 2.083 106 L HA -0.064 4.275 4.340 -0.003 0.000 0.209 106 L C 2.310 179.173 176.870 -0.011 0.000 1.083 106 L CA 1.962 56.809 54.840 0.012 0.000 0.752 106 L CB -1.090 40.999 42.059 0.049 0.000 0.899 106 L HN 0.145 nan 8.230 nan 0.000 0.433 107 G N -0.715 108.088 108.800 0.005 0.000 2.459 107 G HA2 -0.341 3.617 3.960 -0.003 0.000 0.217 107 G HA3 -0.341 3.617 3.960 -0.003 0.000 0.217 107 G C 1.451 176.357 174.900 0.010 0.000 1.183 107 G CA 1.027 46.129 45.100 0.004 0.000 0.776 107 G HN 0.574 nan 8.290 nan 0.000 0.552 108 N N -0.172 118.546 118.700 0.031 0.000 2.149 108 N HA -0.122 4.616 4.740 -0.003 0.000 0.188 108 N C 2.312 177.833 175.510 0.019 0.000 1.019 108 N CA 1.195 54.273 53.050 0.047 0.000 0.857 108 N CB -0.142 38.386 38.487 0.068 0.000 0.997 108 N HN 0.168 nan 8.380 nan 0.000 0.426 109 M N 0.647 120.251 119.600 0.007 0.000 2.117 109 M HA -0.098 4.380 4.480 -0.003 0.000 0.262 109 M C 2.046 178.283 176.300 -0.105 0.000 1.065 109 M CA 1.189 56.469 55.300 -0.033 0.000 1.114 109 M CB -0.982 31.607 32.600 -0.018 0.000 1.361 109 M HN 0.210 nan 8.290 nan 0.000 0.408 110 I N -0.511 119.986 120.570 -0.121 0.000 2.179 110 I HA -0.263 3.906 4.170 -0.003 0.000 0.242 110 I C 2.423 178.422 176.117 -0.196 0.000 1.088 110 I CA 0.931 62.115 61.300 -0.193 0.000 1.357 110 I CB -0.455 37.373 38.000 -0.286 0.000 1.051 110 I HN 0.016 nan 8.210 nan 0.000 0.409 111 V N 1.810 121.664 119.914 -0.100 0.000 2.255 111 V HA -0.297 3.822 4.120 -0.003 0.000 0.247 111 V C 2.384 178.347 176.094 -0.219 0.000 1.051 111 V CA 2.519 64.787 62.300 -0.053 0.000 1.018 111 V CB -0.631 31.271 31.823 0.132 0.000 0.641 111 V HN 0.554 nan 8.190 nan 0.000 0.445 112 I N -1.482 119.006 120.570 -0.137 0.000 2.546 112 I HA -0.088 4.081 4.170 -0.003 0.000 0.255 112 I C 2.153 178.128 176.117 -0.236 0.000 1.163 112 I CA 1.447 62.660 61.300 -0.145 0.000 1.457 112 I CB -0.439 37.529 38.000 -0.055 0.000 1.092 112 I HN 0.051 nan 8.210 nan 0.000 0.434 113 V N 1.413 121.153 119.914 -0.289 0.000 2.358 113 V HA -0.214 3.904 4.120 -0.003 0.000 0.246 113 V C 2.629 178.426 176.094 -0.496 0.000 1.047 113 V CA 1.932 64.011 62.300 -0.368 0.000 1.035 113 V CB -0.562 31.013 31.823 -0.413 0.000 0.658 113 V HN 0.478 nan 8.190 nan 0.000 0.452 114 L N 0.370 121.245 121.223 -0.580 0.000 1.990 114 L HA -0.184 4.155 4.340 -0.003 0.000 0.213 114 L C 2.661 179.075 176.870 -0.759 0.000 1.072 114 L CA 2.053 56.475 54.840 -0.697 0.000 0.755 114 L CB -1.284 40.225 42.059 -0.917 0.000 0.889 114 L HN 0.479 nan 8.230 nan 0.000 0.432 115 G N -1.786 106.384 108.800 -1.049 0.000 2.440 115 G HA2 -0.312 3.646 3.960 -0.003 0.000 0.218 115 G HA3 -0.312 3.646 3.960 -0.003 0.000 0.218 115 G C 1.504 176.325 174.900 -0.132 0.000 1.154 115 G CA 0.804 45.572 45.100 -0.554 0.000 0.767 115 G HN 0.460 nan 8.290 nan 0.000 0.552 116 H N -0.084 118.878 119.070 -0.180 0.000 2.387 116 H HA -0.056 4.499 4.556 -0.002 0.000 0.299 116 H C 2.089 177.467 175.328 0.083 0.000 1.090 116 H CA 1.550 57.583 56.048 -0.025 0.000 1.332 116 H CB -0.044 29.716 29.762 -0.003 0.000 1.386 116 H HN 0.564 nan 8.280 nan 0.000 0.516 117 H N -0.859 118.148 119.070 -0.106 0.000 2.544 117 H HA 0.049 4.603 4.556 -0.003 0.000 0.269 117 H C 1.812 177.070 175.328 -0.117 0.000 0.970 117 H CA 0.323 56.298 56.048 -0.122 0.000 1.219 117 H CB 0.800 30.493 29.762 -0.115 0.000 1.421 117 H HN 0.280 nan 8.280 nan 0.000 0.555 118 L N -1.202 120.028 121.223 0.012 0.000 2.642 118 L HA 0.227 4.566 4.340 -0.003 0.000 0.233 118 L C 1.537 178.434 176.870 0.046 0.000 1.077 118 L CA 0.344 55.203 54.840 0.031 0.000 0.879 118 L CB 0.591 42.693 42.059 0.072 0.000 1.151 118 L HN 0.337 nan 8.230 nan 0.000 0.495 119 G N 1.318 110.138 108.800 0.034 0.000 2.611 119 G HA2 -0.400 3.559 3.960 -0.003 0.000 0.301 119 G HA3 -0.400 3.559 3.960 -0.003 0.000 0.301 119 G C 0.779 175.740 174.900 0.103 0.000 1.233 119 G CA 0.576 45.704 45.100 0.046 0.000 0.993 119 G HN 0.235 nan 8.290 nan 0.000 0.553 120 K N 1.059 121.501 120.400 0.071 0.000 2.360 120 K HA -0.076 4.242 4.320 -0.003 0.000 0.201 120 K C 2.251 178.904 176.600 0.088 0.000 1.046 120 K CA 1.469 57.799 56.287 0.072 0.000 0.940 120 K CB -0.121 32.405 32.500 0.044 0.000 0.748 120 K HN 0.611 nan 8.250 nan 0.000 0.465 121 E N 0.018 120.283 120.200 0.107 0.000 2.216 121 E HA -0.101 4.247 4.350 -0.003 0.000 0.192 121 E C 0.203 176.912 176.600 0.181 0.000 0.988 121 E CA 0.259 56.732 56.400 0.121 0.000 0.834 121 E CB 0.045 29.814 29.700 0.114 0.000 0.772 121 E HN 0.135 nan 8.360 nan 0.000 0.479 122 F N 3.331 123.307 119.950 0.043 0.000 2.662 122 F HA 0.002 4.527 4.527 -0.003 0.000 0.365 122 F C 0.521 176.356 175.800 0.058 0.000 1.222 122 F CA -0.242 57.789 58.000 0.052 0.000 1.315 122 F CB -0.619 38.394 39.000 0.023 0.000 1.711 122 F HN -0.237 nan 8.300 nan 0.000 0.651 123 T N 1.772 116.273 114.554 -0.087 0.000 2.856 123 T HA 0.132 4.480 4.350 -0.003 0.000 0.306 123 T C -1.424 173.154 174.700 -0.204 0.000 1.062 123 T CA -1.367 60.676 62.100 -0.093 0.000 1.083 123 T CB 0.985 69.829 68.868 -0.041 0.000 0.984 123 T HN 0.168 nan 8.240 nan 0.000 0.542 124 P HA -0.116 nan 4.420 nan 0.000 0.218 124 P C 1.500 178.729 177.300 -0.118 0.000 1.154 124 P CA 1.091 64.127 63.100 -0.106 0.000 0.872 124 P CB -0.311 31.361 31.700 -0.047 0.000 0.790 125 C N -1.119 118.125 119.300 -0.094 0.000 2.440 125 C HA 0.036 4.494 4.460 -0.003 0.000 0.278 125 C C 2.876 177.814 174.990 -0.086 0.000 1.295 125 C CA 0.923 59.898 59.018 -0.073 0.000 1.738 125 C CB -1.870 25.843 27.740 -0.046 0.000 1.987 125 C HN 0.239 nan 8.230 nan 0.000 0.492 126 A N -0.230 122.510 122.820 -0.132 0.000 2.014 126 A HA -0.181 4.137 4.320 -0.003 0.000 0.218 126 A C 2.200 179.675 177.584 -0.183 0.000 1.163 126 A CA 1.368 53.347 52.037 -0.097 0.000 0.652 126 A CB -0.628 18.322 19.000 -0.083 0.000 0.808 126 A HN 0.719 nan 8.150 nan 0.000 0.449 127 Q N -0.353 119.163 119.800 -0.474 0.000 2.046 127 Q HA -0.102 4.236 4.340 -0.003 0.000 0.200 127 Q C 2.234 178.235 176.000 0.002 0.000 0.975 127 Q CA 1.369 56.956 55.803 -0.360 0.000 0.836 127 Q CB -0.319 28.224 28.738 -0.325 0.000 0.896 127 Q HN 0.585 nan 8.270 nan 0.000 0.428 128 A N 0.892 123.692 122.820 -0.033 0.000 1.908 128 A HA -0.190 4.129 4.320 -0.003 0.000 0.218 128 A C 2.256 179.852 177.584 0.020 0.000 1.181 128 A CA 1.910 53.948 52.037 0.002 0.000 0.627 128 A CB -0.967 18.015 19.000 -0.030 0.000 0.818 128 A HN 0.558 nan 8.150 nan 0.000 0.445 129 A N -1.658 121.162 122.820 -0.001 0.000 1.930 129 A HA 0.049 4.368 4.320 -0.003 0.000 0.217 129 A C 1.962 179.501 177.584 -0.075 0.000 1.175 129 A CA 1.358 53.358 52.037 -0.062 0.000 0.627 129 A CB -0.649 18.278 19.000 -0.122 0.000 0.815 129 A HN 0.485 nan 8.150 nan 0.000 0.443 130 F N -0.417 119.579 119.950 0.075 0.000 2.367 130 F HA -0.087 4.438 4.527 -0.003 0.000 0.298 130 F C 2.726 178.614 175.800 0.147 0.000 1.094 130 F CA 1.134 59.229 58.000 0.158 0.000 1.409 130 F CB 0.111 39.288 39.000 0.297 0.000 1.064 130 F HN 0.175 nan 8.300 nan 0.000 0.528 131 Q N 0.498 120.458 119.800 0.266 0.000 2.123 131 Q HA -0.158 4.181 4.340 -0.003 0.000 0.199 131 Q C 2.105 178.180 176.000 0.125 0.000 0.966 131 Q CA 1.228 57.140 55.803 0.182 0.000 0.845 131 Q CB -0.236 28.581 28.738 0.132 0.000 0.907 131 Q HN 0.380 nan 8.270 nan 0.000 0.439 132 K N -0.289 120.164 120.400 0.087 0.000 2.147 132 K HA -0.095 4.223 4.320 -0.003 0.000 0.205 132 K C 2.109 178.740 176.600 0.051 0.000 1.049 132 K CA 0.984 57.309 56.287 0.064 0.000 0.936 132 K CB 0.098 32.627 32.500 0.048 0.000 0.722 132 K HN -0.018 nan 8.250 nan 0.000 0.446 133 V N 0.770 120.715 119.914 0.050 0.000 2.255 133 V HA -0.223 3.895 4.120 -0.003 0.000 0.243 133 V C 2.266 178.428 176.094 0.114 0.000 1.038 133 V CA 1.863 64.184 62.300 0.034 0.000 1.008 133 V CB -0.464 31.350 31.823 -0.015 0.000 0.645 133 V HN 0.242 nan 8.190 nan 0.000 0.449 134 V N -0.397 119.648 119.914 0.218 0.000 2.490 134 V HA -0.162 3.957 4.120 -0.003 0.000 0.250 134 V C 2.445 178.599 176.094 0.101 0.000 1.061 134 V CA 1.983 64.411 62.300 0.214 0.000 1.064 134 V CB -1.467 30.474 31.823 0.196 0.000 0.670 134 V HN 0.392 nan 8.190 nan 0.000 0.461 135 A N 1.267 124.137 122.820 0.084 0.000 1.930 135 A HA 0.121 4.439 4.320 -0.003 0.000 0.217 135 A C 2.373 179.970 177.584 0.022 0.000 1.175 135 A CA 1.735 53.804 52.037 0.054 0.000 0.627 135 A CB -1.369 17.666 19.000 0.059 0.000 0.815 135 A HN 0.687 nan 8.150 nan 0.000 0.443 136 G N -0.521 108.287 108.800 0.012 0.000 2.402 136 G HA2 -0.074 3.884 3.960 -0.003 0.000 0.216 136 G HA3 -0.074 3.884 3.960 -0.003 0.000 0.216 136 G C 1.457 176.312 174.900 -0.074 0.000 1.162 136 G CA 1.215 46.302 45.100 -0.021 0.000 0.777 136 G HN 0.314 nan 8.290 nan 0.000 0.539 137 V N 1.475 121.329 119.914 -0.101 0.000 2.427 137 V HA -0.073 4.046 4.120 -0.003 0.000 0.248 137 V C 3.259 179.142 176.094 -0.352 0.000 1.051 137 V CA 1.811 63.926 62.300 -0.308 0.000 1.048 137 V CB -0.719 30.968 31.823 -0.226 0.000 0.666 137 V HN 0.464 nan 8.190 nan 0.000 0.456 138 A N 0.980 123.708 122.820 -0.154 0.000 1.873 138 A HA -0.174 4.145 4.320 -0.003 0.000 0.215 138 A C 2.398 179.955 177.584 -0.045 0.000 1.186 138 A CA 2.047 54.035 52.037 -0.080 0.000 0.616 138 A CB -0.722 18.313 19.000 0.059 0.000 0.823 138 A HN 0.679 nan 8.150 nan 0.000 0.442 139 S N -0.846 114.842 115.700 -0.019 0.000 2.660 139 S HA 0.427 4.895 4.470 -0.003 0.000 0.223 139 S C 1.370 175.961 174.600 -0.016 0.000 0.963 139 S CA 0.723 58.939 58.200 0.027 0.000 0.932 139 S CB 0.019 63.237 63.200 0.030 0.000 0.775 139 S HN 0.772 nan 8.310 nan 0.000 0.531 140 A N 0.853 123.605 122.820 -0.113 0.000 2.140 140 A HA 0.525 4.843 4.320 -0.003 0.000 0.209 140 A C 1.893 179.433 177.584 -0.073 0.000 1.181 140 A CA 0.018 51.984 52.037 -0.119 0.000 0.824 140 A CB -0.212 18.731 19.000 -0.096 0.000 0.879 140 A HN 0.498 nan 8.150 nan 0.000 0.480 141 L N -1.129 119.939 121.223 -0.259 0.000 2.253 141 L HA 0.102 4.440 4.340 -0.003 0.000 0.205 141 L C 2.902 179.669 176.870 -0.172 0.000 1.078 141 L CA 0.837 55.441 54.840 -0.392 0.000 0.805 141 L CB -0.277 41.166 42.059 -1.028 0.000 0.963 141 L HN 0.354 nan 8.230 nan 0.000 0.459 142 A N 0.327 123.186 122.820 0.065 0.000 1.873 142 A HA -0.277 4.042 4.320 -0.003 0.000 0.215 142 A C 1.877 179.684 177.584 0.371 0.000 1.186 142 A CA 1.574 53.924 52.037 0.521 0.000 0.616 142 A CB -1.219 18.102 19.000 0.535 0.000 0.823 142 A HN 0.704 nan 8.150 nan 0.000 0.442 143 H N 0.613 119.766 119.070 0.139 0.000 2.828 143 H HA -0.095 4.459 4.556 -0.003 0.000 0.293 143 H C 1.434 176.806 175.328 0.073 0.000 1.106 143 H CA 0.956 57.070 56.048 0.111 0.000 1.253 143 H CB -0.343 29.452 29.762 0.056 0.000 1.323 143 H HN 0.584 nan 8.280 nan 0.000 0.663 144 K N -0.176 120.079 120.400 -0.242 0.000 1.981 144 K HA -0.200 4.119 4.320 -0.003 0.000 0.227 144 K C -0.105 176.470 176.600 -0.041 0.000 1.030 144 K CA 1.135 57.268 56.287 -0.255 0.000 1.042 144 K CB -0.398 31.908 32.500 -0.323 0.000 0.749 144 K HN 0.416 nan 8.250 nan 0.000 0.445 145 Y N 0.000 120.275 120.300 -0.041 0.000 2.660 145 Y HA 0.000 4.549 4.550 -0.002 0.000 0.201 145 Y CA 0.000 58.095 58.100 -0.009 0.000 1.940 145 Y CB 0.000 38.476 38.460 0.027 0.000 1.050 145 Y HN 0.000 nan 8.280 nan 0.000 0.758