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 1sxv_1_A DATA FIRST_RESID 0 DATA SEQUENCE HMQFDVTIEI PKGQRNKYEV DHETGRVRLD RYLYTPMAYP TDYGFIEDTL DATA SEQUENCE GDDGDPLDAL VLLPQPVFPG VLVAARPVGM FRMVDEHGGD DKVLCVPAGD DATA SEQUENCE PRWDHVQDIG DVPAFELDAI KHFFVHYKDL EPGKFVKAAD WVDRAEAEAE DATA SEQUENCE VQRSVERFKA 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.307 175.328 -0.034 0.000 0.993 0 H CA 0.000 56.034 56.048 -0.024 0.000 1.023 0 H CB 0.000 29.756 29.762 -0.011 0.000 1.292 1 M N 3.378 122.964 119.600 -0.023 0.000 2.238 1 M HA 0.287 4.767 4.480 -0.000 0.000 0.350 1 M C -0.179 176.041 176.300 -0.133 0.000 1.321 1 M CA 0.669 55.959 55.300 -0.017 0.000 1.097 1 M CB 0.308 32.942 32.600 0.057 0.000 1.713 1 M HN 0.693 nan 8.290 nan 0.000 0.455 2 Q N 4.469 124.172 119.800 -0.162 0.000 2.501 2 Q HA 0.819 5.159 4.340 -0.000 0.000 0.288 2 Q C -1.815 174.019 176.000 -0.278 0.000 1.051 2 Q CA -1.001 54.553 55.803 -0.416 0.000 0.788 2 Q CB 1.902 30.462 28.738 -0.298 0.000 1.469 2 Q HN 0.695 nan 8.270 nan 0.000 0.416 3 F N -2.109 117.800 119.950 -0.068 0.000 2.741 3 F HA 0.533 5.060 4.527 -0.000 0.000 0.311 3 F C -1.586 174.155 175.800 -0.098 0.000 1.149 3 F CA -1.349 56.603 58.000 -0.080 0.000 0.930 3 F CB 0.733 39.681 39.000 -0.085 0.000 1.312 3 F HN 0.358 nan 8.300 nan 0.000 0.450 4 D N 1.586 122.084 120.400 0.163 0.000 2.277 4 D HA 0.497 5.137 4.640 -0.000 0.000 0.249 4 D C -0.601 175.725 176.300 0.043 0.000 1.134 4 D CA -0.024 54.004 54.000 0.047 0.000 0.863 4 D CB 2.095 42.882 40.800 -0.022 0.000 1.143 4 D HN 0.440 nan 8.370 nan 0.000 0.458 5 V N 2.650 122.554 119.914 -0.017 0.000 2.427 5 V HA 0.250 4.369 4.120 -0.000 0.000 0.286 5 V C 0.609 176.534 176.094 -0.283 0.000 1.034 5 V CA -0.529 61.679 62.300 -0.152 0.000 0.893 5 V CB 1.817 33.593 31.823 -0.078 0.000 0.982 5 V HN 0.470 nan 8.190 nan 0.000 0.452 6 T N 6.549 120.764 114.554 -0.565 0.000 2.728 6 T HA 0.399 4.749 4.350 -0.000 0.000 0.296 6 T C 0.086 174.523 174.700 -0.437 0.000 0.940 6 T CA -0.196 61.580 62.100 -0.539 0.000 1.013 6 T CB 0.092 68.490 68.868 -0.783 0.000 0.912 6 T HN 0.267 nan 8.240 nan 0.000 0.484 7 I N 4.275 124.721 120.570 -0.206 0.000 2.452 7 I HA 0.147 4.316 4.170 -0.000 0.000 0.287 7 I C 1.336 177.434 176.117 -0.030 0.000 1.079 7 I CA 0.175 61.411 61.300 -0.107 0.000 1.387 7 I CB 0.735 38.699 38.000 -0.060 0.000 1.404 7 I HN 0.800 nan 8.210 nan 0.000 0.522 8 E N 5.703 125.931 120.200 0.046 0.000 2.166 8 E HA 0.208 4.557 4.350 -0.000 0.000 0.192 8 E C -0.035 176.648 176.600 0.138 0.000 0.967 8 E CA 0.765 57.248 56.400 0.139 0.000 0.840 8 E CB 0.503 30.358 29.700 0.259 0.000 0.795 8 E HN 0.492 nan 8.360 nan 0.000 0.470 9 I N 2.161 122.792 120.570 0.102 0.000 2.476 9 I HA 0.281 4.451 4.170 -0.000 0.000 0.281 9 I C -2.635 173.481 176.117 -0.001 0.000 1.040 9 I CA -2.616 58.703 61.300 0.032 0.000 1.094 9 I CB 1.877 39.677 38.000 -0.334 0.000 1.219 9 I HN -0.276 nan 8.210 nan 0.000 0.450 10 P HA 0.023 nan 4.420 nan 0.000 0.269 10 P C -0.422 176.876 177.300 -0.003 0.000 1.209 10 P CA -0.426 62.662 63.100 -0.019 0.000 0.776 10 P CB 0.589 32.249 31.700 -0.068 0.000 0.876 11 K N 1.974 122.370 120.400 -0.006 0.000 2.550 11 K HA 0.102 4.422 4.320 -0.000 0.000 0.280 11 K C 1.062 177.661 176.600 -0.002 0.000 0.987 11 K CA 1.255 57.540 56.287 -0.002 0.000 1.048 11 K CB -0.812 31.686 32.500 -0.004 0.000 0.879 11 K HN 0.788 nan 8.250 nan 0.000 0.491 12 G N 2.162 110.962 108.800 -0.000 0.000 2.176 12 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.232 12 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.232 12 G C -0.231 174.696 174.900 0.045 0.000 0.986 12 G CA -0.243 44.864 45.100 0.011 0.000 0.643 12 G HN 0.579 nan 8.290 nan 0.000 0.522 13 Q N -0.379 119.467 119.800 0.076 0.000 2.261 13 Q HA 0.484 4.824 4.340 -0.000 0.000 0.252 13 Q C 1.154 177.243 176.000 0.149 0.000 0.915 13 Q CA -0.363 55.509 55.803 0.115 0.000 0.915 13 Q CB 1.512 30.324 28.738 0.122 0.000 1.204 13 Q HN 0.487 nan 8.270 nan 0.000 0.421 14 R N 1.883 122.445 120.500 0.104 0.000 2.308 14 R HA 0.108 4.448 4.340 -0.000 0.000 0.202 14 R C -0.401 175.904 176.300 0.008 0.000 0.898 14 R CA -0.001 56.112 56.100 0.022 0.000 1.046 14 R CB 0.627 30.849 30.300 -0.129 0.000 1.026 14 R HN 0.439 nan 8.270 nan 0.000 0.512 15 N N 1.964 120.685 118.700 0.034 0.000 2.430 15 N HA -0.001 4.739 4.740 -0.000 0.000 0.265 15 N C -1.139 174.158 175.510 -0.355 0.000 1.100 15 N CA 0.271 53.214 53.050 -0.178 0.000 0.961 15 N CB 1.450 39.681 38.487 -0.427 0.000 1.075 15 N HN 0.025 nan 8.380 nan 0.000 0.478 16 K N 3.877 124.151 120.400 -0.211 0.000 2.206 16 K HA 0.137 4.456 4.320 -0.000 0.000 0.268 16 K C -0.735 175.772 176.600 -0.156 0.000 1.111 16 K CA -0.362 55.867 56.287 -0.096 0.000 0.955 16 K CB -0.015 32.568 32.500 0.138 0.000 1.406 16 K HN 0.381 nan 8.250 nan 0.000 0.427 17 Y N 1.645 121.971 120.300 0.044 0.000 2.301 17 Y HA 0.202 4.752 4.550 -0.000 0.000 0.328 17 Y C 0.308 176.258 175.900 0.084 0.000 1.242 17 Y CA -0.090 58.046 58.100 0.060 0.000 1.323 17 Y CB 0.956 39.445 38.460 0.048 0.000 1.266 17 Y HN 0.437 nan 8.280 nan 0.000 0.527 18 E N 0.491 120.839 120.200 0.246 0.000 2.354 18 E HA 0.341 4.690 4.350 -0.000 0.000 0.283 18 E C -1.675 174.964 176.600 0.066 0.000 0.938 18 E CA -0.820 55.679 56.400 0.164 0.000 0.777 18 E CB 2.585 32.347 29.700 0.103 0.000 1.222 18 E HN 0.247 nan 8.360 nan 0.000 0.423 19 V N 2.351 122.260 119.914 -0.008 0.000 2.555 19 V HA 0.032 4.152 4.120 -0.000 0.000 0.286 19 V C -0.173 175.652 176.094 -0.448 0.000 1.044 19 V CA -0.148 62.066 62.300 -0.142 0.000 1.026 19 V CB 0.841 32.665 31.823 0.002 0.000 0.981 19 V HN 0.598 nan 8.190 nan 0.000 0.480 20 D N 3.838 124.091 120.400 -0.245 0.000 2.342 20 D HA 0.106 4.746 4.640 -0.000 0.000 0.260 20 D C 1.172 177.331 176.300 -0.234 0.000 1.278 20 D CA -0.005 53.862 54.000 -0.221 0.000 0.910 20 D CB 0.433 41.190 40.800 -0.072 0.000 1.079 20 D HN 0.502 nan 8.370 nan 0.000 0.496 21 H N 1.007 120.045 119.070 -0.053 0.000 2.521 21 H HA -0.071 4.484 4.556 -0.000 0.000 0.286 21 H C 1.496 176.825 175.328 0.002 0.000 1.034 21 H CA 0.521 56.534 56.048 -0.059 0.000 1.278 21 H CB 0.390 30.076 29.762 -0.126 0.000 1.386 21 H HN 0.304 nan 8.280 nan 0.000 0.567 22 E N 0.032 120.279 120.200 0.078 0.000 2.208 22 E HA -0.080 4.270 4.350 -0.000 0.000 0.193 22 E C 2.238 178.869 176.600 0.053 0.000 0.988 22 E CA 1.297 57.734 56.400 0.062 0.000 0.828 22 E CB -0.178 29.545 29.700 0.039 0.000 0.763 22 E HN 0.863 nan 8.360 nan 0.000 0.478 23 T N -5.172 109.406 114.554 0.039 0.000 2.955 23 T HA 0.413 4.763 4.350 -0.000 0.000 0.251 23 T C 1.796 176.523 174.700 0.045 0.000 1.002 23 T CA 0.709 62.831 62.100 0.036 0.000 0.970 23 T CB 0.913 69.794 68.868 0.022 0.000 1.091 23 T HN 0.554 nan 8.240 nan 0.000 0.495 24 G N 2.173 111.003 108.800 0.051 0.000 2.179 24 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.260 24 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.260 24 G C 0.207 175.135 174.900 0.047 0.000 0.977 24 G CA -0.206 44.937 45.100 0.072 0.000 0.641 24 G HN 0.601 nan 8.290 nan 0.000 0.533 25 R N 0.072 120.586 120.500 0.023 0.000 2.594 25 R HA 0.435 4.775 4.340 -0.000 0.000 0.272 25 R C 0.510 176.823 176.300 0.022 0.000 1.074 25 R CA -0.307 55.805 56.100 0.020 0.000 1.105 25 R CB 0.885 31.194 30.300 0.016 0.000 1.008 25 R HN 0.176 nan 8.270 nan 0.000 0.472 26 V N 3.900 123.833 119.914 0.031 0.000 2.465 26 V HA 0.345 4.465 4.120 -0.000 0.000 0.279 26 V C 0.766 176.907 176.094 0.079 0.000 1.045 26 V CA -0.408 61.922 62.300 0.050 0.000 0.938 26 V CB 1.140 32.971 31.823 0.012 0.000 0.986 26 V HN 0.579 nan 8.190 nan 0.000 0.467 27 R N 3.744 124.318 120.500 0.123 0.000 2.686 27 R HA 0.596 4.935 4.340 -0.000 0.000 0.286 27 R C -1.310 175.128 176.300 0.230 0.000 0.969 27 R CA -0.981 55.202 56.100 0.138 0.000 0.898 27 R CB 1.645 31.992 30.300 0.079 0.000 1.183 27 R HN 0.596 nan 8.270 nan 0.000 0.456 28 L N 4.607 125.955 121.223 0.209 0.000 2.325 28 L HA 0.141 4.480 4.340 -0.000 0.000 0.284 28 L C 0.759 177.672 176.870 0.072 0.000 1.089 28 L CA 0.416 55.329 54.840 0.121 0.000 0.836 28 L CB 0.888 42.996 42.059 0.082 0.000 1.184 28 L HN 0.799 nan 8.230 nan 0.000 0.444 29 D N 4.603 125.042 120.400 0.064 0.000 2.084 29 D HA -0.087 4.552 4.640 -0.000 0.000 0.196 29 D C 0.371 176.719 176.300 0.080 0.000 0.985 29 D CA 1.350 55.399 54.000 0.083 0.000 0.826 29 D CB 0.420 41.288 40.800 0.113 0.000 0.978 29 D HN 0.705 nan 8.370 nan 0.000 0.456 30 R N -2.402 118.138 120.500 0.067 0.000 2.753 30 R HA 0.158 4.497 4.340 -0.000 0.000 0.272 30 R C -1.539 174.807 176.300 0.077 0.000 1.034 30 R CA -0.907 55.243 56.100 0.084 0.000 0.869 30 R CB -0.113 30.277 30.300 0.151 0.000 1.264 30 R HN -0.032 nan 8.270 nan 0.000 0.481 31 Y N 2.522 122.759 120.300 -0.105 0.000 2.335 31 Y HA 0.331 4.881 4.550 -0.000 0.000 0.331 31 Y C 0.086 175.900 175.900 -0.144 0.000 1.094 31 Y CA -0.440 57.582 58.100 -0.129 0.000 1.253 31 Y CB 0.745 39.108 38.460 -0.161 0.000 1.203 31 Y HN 0.505 nan 8.280 nan 0.000 0.508 32 L N 6.550 127.569 121.223 -0.340 0.000 2.483 32 L HA -0.108 4.232 4.340 -0.000 0.000 0.275 32 L C 0.374 177.041 176.870 -0.338 0.000 1.220 32 L CA 0.352 55.078 54.840 -0.190 0.000 0.833 32 L CB 0.307 42.321 42.059 -0.075 0.000 1.102 32 L HN 0.796 nan 8.230 nan 0.000 0.490 33 Y N -0.680 119.544 120.300 -0.127 0.000 2.511 33 Y HA -0.006 4.544 4.550 -0.000 0.000 0.279 33 Y C 1.411 177.256 175.900 -0.092 0.000 1.157 33 Y CA -0.182 57.867 58.100 -0.084 0.000 1.300 33 Y CB 0.284 38.709 38.460 -0.058 0.000 1.052 33 Y HN 0.634 nan 8.280 nan 0.000 0.529 34 T N -1.947 112.611 114.554 0.006 0.000 2.940 34 T HA 0.319 4.669 4.350 -0.000 0.000 0.288 34 T C -2.659 172.004 174.700 -0.062 0.000 1.033 34 T CA -2.696 59.391 62.100 -0.022 0.000 1.033 34 T CB 1.970 70.817 68.868 -0.035 0.000 1.079 34 T HN -0.184 nan 8.240 nan 0.000 0.496 35 P HA 0.294 nan 4.420 nan 0.000 0.220 35 P C -0.811 176.489 177.300 -0.001 0.000 1.806 35 P CA -0.198 62.886 63.100 -0.027 0.000 0.976 35 P CB -0.354 31.343 31.700 -0.005 0.000 1.952 36 M N 0.717 120.319 119.600 0.004 0.000 2.690 36 M HA 0.787 5.267 4.480 -0.000 0.000 0.302 36 M C -0.548 175.825 176.300 0.122 0.000 1.234 36 M CA -0.953 54.395 55.300 0.080 0.000 0.853 36 M CB 2.943 35.578 32.600 0.057 0.000 1.748 36 M HN -0.011 nan 8.290 nan 0.000 0.469 37 A N 0.690 123.601 122.820 0.152 0.000 2.520 37 A HA 0.692 5.011 4.320 -0.000 0.000 0.298 37 A C -1.808 175.597 177.584 -0.299 0.000 1.051 37 A CA -0.610 51.445 52.037 0.031 0.000 0.690 37 A CB 0.842 19.853 19.000 0.019 0.000 1.281 37 A HN 0.710 nan 8.150 nan 0.000 0.402 38 Y N 2.621 122.598 120.300 -0.539 0.000 2.717 38 Y HA 0.114 4.664 4.550 -0.000 0.000 0.330 38 Y C -0.931 174.610 175.900 -0.597 0.000 1.217 38 Y CA -0.084 57.418 58.100 -0.996 0.000 1.506 38 Y CB 0.531 38.613 38.460 -0.630 0.000 1.268 38 Y HN 0.564 nan 8.280 nan 0.000 0.561 39 P HA -0.033 nan 4.420 nan 0.000 0.231 39 P C 0.025 177.276 177.300 -0.081 0.000 1.168 39 P CA 0.924 63.877 63.100 -0.246 0.000 0.779 39 P CB 0.499 32.056 31.700 -0.239 0.000 0.844 40 T N -3.836 110.694 114.554 -0.040 0.000 2.841 40 T HA 0.382 4.732 4.350 -0.000 0.000 0.296 40 T C -0.975 173.766 174.700 0.067 0.000 1.166 40 T CA -0.777 61.344 62.100 0.035 0.000 1.007 40 T CB 0.982 69.896 68.868 0.077 0.000 1.253 40 T HN -0.350 nan 8.240 nan 0.000 0.511 41 D N 0.792 121.221 120.400 0.048 0.000 2.455 41 D HA 0.365 5.005 4.640 -0.000 0.000 0.241 41 D C -1.117 175.258 176.300 0.124 0.000 1.138 41 D CA 0.812 54.842 54.000 0.050 0.000 0.877 41 D CB 0.137 40.935 40.800 -0.003 0.000 1.187 41 D HN 0.565 nan 8.370 nan 0.000 0.451 42 Y N 0.913 121.193 120.300 -0.033 0.000 2.442 42 Y HA 0.612 5.162 4.550 -0.000 0.000 0.344 42 Y C 0.205 176.099 175.900 -0.009 0.000 0.976 42 Y CA -0.265 57.840 58.100 0.007 0.000 1.040 42 Y CB 1.665 40.128 38.460 0.004 0.000 1.228 42 Y HN 0.452 nan 8.280 nan 0.000 0.451 43 G N 3.461 111.955 108.800 -0.510 0.000 2.619 43 G HA2 0.392 4.352 3.960 -0.000 0.000 0.146 43 G HA3 0.392 4.352 3.960 -0.000 0.000 0.146 43 G C -1.767 172.966 174.900 -0.278 0.000 1.192 43 G CA -0.169 44.744 45.100 -0.312 0.000 1.063 43 G HN 0.932 nan 8.290 nan 0.000 0.538 44 F N -0.831 118.997 119.950 -0.204 0.000 2.645 44 F HA 0.810 5.337 4.527 -0.000 0.000 0.310 44 F C -0.857 174.843 175.800 -0.166 0.000 1.102 44 F CA -1.621 56.263 58.000 -0.193 0.000 0.952 44 F CB 1.144 40.066 39.000 -0.131 0.000 1.326 44 F HN 0.408 nan 8.300 nan 0.000 0.456 45 I N 2.751 123.253 120.570 -0.113 0.000 2.416 45 I HA 0.161 4.331 4.170 -0.000 0.000 0.288 45 I C 0.265 176.322 176.117 -0.099 0.000 1.051 45 I CA -0.483 60.682 61.300 -0.226 0.000 1.375 45 I CB 0.678 38.395 38.000 -0.472 0.000 1.407 45 I HN 0.521 nan 8.210 nan 0.000 0.516 46 E N 5.471 125.586 120.200 -0.142 0.000 2.415 46 E HA -0.049 4.300 4.350 -0.000 0.000 0.262 46 E C -0.146 176.273 176.600 -0.301 0.000 1.038 46 E CA 0.400 56.736 56.400 -0.107 0.000 0.921 46 E CB 0.352 29.994 29.700 -0.098 0.000 0.950 46 E HN 0.522 nan 8.360 nan 0.000 0.438 47 D N 0.562 120.605 120.400 -0.595 0.000 2.746 47 D HA -0.137 4.502 4.640 -0.000 0.000 0.236 47 D C -0.234 175.427 176.300 -1.064 0.000 1.129 47 D CA 1.327 54.492 54.000 -1.391 0.000 0.691 47 D CB -1.756 38.596 40.800 -0.745 0.000 1.077 47 D HN 0.524 nan 8.370 nan 0.000 0.432 48 T N -2.425 111.742 114.554 -0.644 0.000 2.887 48 T HA 0.646 4.996 4.350 -0.000 0.000 0.288 48 T C -0.426 174.273 174.700 -0.002 0.000 1.021 48 T CA -1.118 60.843 62.100 -0.231 0.000 1.000 48 T CB 2.712 71.461 68.868 -0.199 0.000 1.034 48 T HN 0.069 nan 8.240 nan 0.000 0.467 49 L N 2.733 124.017 121.223 0.102 0.000 2.388 49 L HA 0.741 5.081 4.340 -0.000 0.000 0.267 49 L C 0.352 177.229 176.870 0.012 0.000 0.995 49 L CA -0.059 54.834 54.840 0.089 0.000 0.864 49 L CB 0.834 42.976 42.059 0.138 0.000 1.216 49 L HN 1.070 nan 8.230 nan 0.000 0.430 50 G N 2.285 111.068 108.800 -0.028 0.000 2.535 50 G HA2 0.161 4.121 3.960 -0.000 0.000 0.282 50 G HA3 0.161 4.121 3.960 -0.000 0.000 0.282 50 G C 0.191 175.073 174.900 -0.030 0.000 1.350 50 G CA -0.180 44.895 45.100 -0.043 0.000 1.039 50 G HN 0.605 nan 8.290 nan 0.000 0.509 51 D N -0.290 120.089 120.400 -0.035 0.000 2.264 51 D HA -0.064 4.576 4.640 -0.000 0.000 0.208 51 D C 1.694 177.984 176.300 -0.018 0.000 0.966 51 D CA 1.244 55.228 54.000 -0.027 0.000 0.864 51 D CB 0.112 40.891 40.800 -0.034 0.000 0.933 51 D HN 0.492 nan 8.370 nan 0.000 0.499 52 D N -1.462 118.927 120.400 -0.019 0.000 2.349 52 D HA 0.146 4.785 4.640 -0.000 0.000 0.214 52 D C 1.480 177.783 176.300 0.004 0.000 1.063 52 D CA 0.537 54.536 54.000 -0.001 0.000 0.847 52 D CB -0.085 40.718 40.800 0.005 0.000 0.933 52 D HN 0.144 nan 8.370 nan 0.000 0.513 53 G N 0.059 108.855 108.800 -0.006 0.000 2.159 53 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.256 53 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.256 53 G C -0.347 174.546 174.900 -0.012 0.000 0.977 53 G CA 0.285 45.383 45.100 -0.004 0.000 0.652 53 G HN 0.434 nan 8.290 nan 0.000 0.531 54 D N 0.391 120.774 120.400 -0.028 0.000 2.340 54 D HA 0.537 5.177 4.640 -0.000 0.000 0.243 54 D C -2.419 173.808 176.300 -0.121 0.000 0.988 54 D CA -1.585 52.376 54.000 -0.064 0.000 0.959 54 D CB 1.212 41.991 40.800 -0.036 0.000 1.226 54 D HN -0.021 nan 8.370 nan 0.000 0.509 55 P HA -0.008 nan 4.420 nan 0.000 0.266 55 P C -0.206 177.015 177.300 -0.132 0.000 1.193 55 P CA -0.400 62.547 63.100 -0.254 0.000 0.770 55 P CB 0.430 31.778 31.700 -0.587 0.000 0.836 56 L N 4.020 125.179 121.223 -0.107 0.000 2.361 56 L HA 0.162 4.502 4.340 -0.000 0.000 0.278 56 L C -0.037 176.777 176.870 -0.094 0.000 1.113 56 L CA 0.241 55.013 54.840 -0.112 0.000 0.849 56 L CB -0.687 41.277 42.059 -0.159 0.000 1.155 56 L HN 0.256 nan 8.230 nan 0.000 0.452 57 D N 4.228 124.570 120.400 -0.097 0.000 2.362 57 D HA 0.526 5.165 4.640 -0.000 0.000 0.242 57 D C -0.387 175.810 176.300 -0.172 0.000 1.132 57 D CA 0.389 54.299 54.000 -0.149 0.000 0.907 57 D CB 1.359 42.070 40.800 -0.148 0.000 1.195 57 D HN 0.765 nan 8.370 nan 0.000 0.429 58 A N 1.486 124.159 122.820 -0.245 0.000 2.515 58 A HA 0.652 4.972 4.320 -0.000 0.000 0.298 58 A C -1.166 176.345 177.584 -0.122 0.000 1.059 58 A CA -0.703 51.252 52.037 -0.137 0.000 0.698 58 A CB 1.085 20.024 19.000 -0.102 0.000 1.289 58 A HN 0.446 nan 8.150 nan 0.000 0.404 59 L N 1.659 122.896 121.223 0.025 0.000 2.322 59 L HA 0.671 5.011 4.340 -0.000 0.000 0.281 59 L C -0.919 175.971 176.870 0.035 0.000 1.014 59 L CA -1.000 53.900 54.840 0.100 0.000 0.815 59 L CB 1.882 44.066 42.059 0.207 0.000 1.247 59 L HN 0.415 nan 8.230 nan 0.000 0.421 60 V N 4.368 124.278 119.914 -0.006 0.000 2.444 60 V HA 0.368 4.488 4.120 -0.000 0.000 0.294 60 V C 0.126 176.146 176.094 -0.123 0.000 1.022 60 V CA -0.556 61.688 62.300 -0.094 0.000 0.850 60 V CB 1.811 33.563 31.823 -0.119 0.000 0.992 60 V HN 0.532 nan 8.190 nan 0.000 0.426 61 L N 6.315 127.403 121.223 -0.225 0.000 2.360 61 L HA 0.517 4.857 4.340 -0.000 0.000 0.276 61 L C -0.467 176.190 176.870 -0.356 0.000 1.121 61 L CA 0.223 54.924 54.840 -0.232 0.000 0.845 61 L CB 0.381 42.281 42.059 -0.266 0.000 1.143 61 L HN 0.449 nan 8.230 nan 0.000 0.452 62 L N 4.439 125.650 121.223 -0.020 0.000 2.424 62 L HA 0.419 4.759 4.340 -0.000 0.000 0.258 62 L C -1.531 175.494 176.870 0.260 0.000 0.995 62 L CA -1.229 53.674 54.840 0.104 0.000 0.821 62 L CB 2.413 44.481 42.059 0.015 0.000 1.383 62 L HN 0.384 nan 8.230 nan 0.000 0.410 63 P HA -0.054 nan 4.420 nan 0.000 0.225 63 P C -0.279 177.081 177.300 0.099 0.000 1.156 63 P CA 0.774 63.985 63.100 0.185 0.000 0.787 63 P CB 0.777 32.573 31.700 0.161 0.000 0.802 64 Q N -0.014 119.831 119.800 0.075 0.000 2.284 64 Q HA 0.415 4.755 4.340 -0.000 0.000 0.269 64 Q C -2.951 173.048 176.000 -0.002 0.000 1.026 64 Q CA -2.077 53.742 55.803 0.027 0.000 0.831 64 Q CB 2.561 31.313 28.738 0.023 0.000 1.322 64 Q HN -0.151 nan 8.270 nan 0.000 0.419 65 P HA 0.064 nan 4.420 nan 0.000 0.272 65 P C -0.500 176.726 177.300 -0.124 0.000 1.240 65 P CA -0.363 62.691 63.100 -0.076 0.000 0.791 65 P CB 0.582 32.221 31.700 -0.101 0.000 0.978 66 V N -1.865 117.980 119.914 -0.115 0.000 3.842 66 V HA 0.577 4.697 4.120 -0.000 0.000 0.281 66 V C -0.327 175.618 176.094 -0.248 0.000 1.228 66 V CA -0.468 61.775 62.300 -0.095 0.000 0.897 66 V CB 0.016 31.850 31.823 0.019 0.000 1.257 66 V HN 0.206 nan 8.190 nan 0.000 0.451 67 F N -0.620 119.306 119.950 -0.039 0.000 2.523 67 F HA 0.714 5.241 4.527 -0.000 0.000 0.329 67 F C -2.353 173.395 175.800 -0.087 0.000 1.061 67 F CA -2.471 55.491 58.000 -0.063 0.000 0.967 67 F CB 1.470 40.432 39.000 -0.064 0.000 1.218 67 F HN 0.273 nan 8.300 nan 0.000 0.480 68 P HA 0.171 nan 4.420 nan 0.000 0.264 68 P C 0.501 177.795 177.300 -0.010 0.000 1.193 68 P CA 1.022 64.087 63.100 -0.059 0.000 0.763 68 P CB 0.480 31.996 31.700 -0.307 0.000 0.810 69 G N 1.148 109.950 108.800 0.003 0.000 2.195 69 G HA2 -0.204 3.755 3.960 -0.000 0.000 0.246 69 G HA3 -0.204 3.755 3.960 -0.000 0.000 0.246 69 G C 0.079 174.975 174.900 -0.007 0.000 0.984 69 G CA -0.228 44.877 45.100 0.008 0.000 0.633 69 G HN 0.526 nan 8.290 nan 0.000 0.525 70 V N 2.160 122.075 119.914 0.002 0.000 2.583 70 V HA 0.482 4.601 4.120 -0.000 0.000 0.287 70 V C 1.181 177.245 176.094 -0.049 0.000 1.051 70 V CA -0.331 61.967 62.300 -0.003 0.000 1.010 70 V CB 1.492 33.344 31.823 0.048 0.000 0.988 70 V HN 0.335 nan 8.190 nan 0.000 0.478 71 L N 5.177 126.369 121.223 -0.052 0.000 2.371 71 L HA 0.550 4.890 4.340 -0.000 0.000 0.272 71 L C -0.184 176.647 176.870 -0.064 0.000 1.124 71 L CA -0.064 54.730 54.840 -0.075 0.000 0.816 71 L CB 1.527 43.550 42.059 -0.059 0.000 1.129 71 L HN 0.510 nan 8.230 nan 0.000 0.448 72 V N 3.299 123.164 119.914 -0.082 0.000 2.569 72 V HA 0.687 4.807 4.120 -0.000 0.000 0.301 72 V C -0.077 175.961 176.094 -0.093 0.000 1.044 72 V CA -0.545 61.706 62.300 -0.081 0.000 0.874 72 V CB 1.761 33.530 31.823 -0.091 0.000 1.002 72 V HN 0.826 nan 8.190 nan 0.000 0.424 73 A N 5.754 128.517 122.820 -0.096 0.000 2.491 73 A HA 0.829 5.149 4.320 -0.000 0.000 0.261 73 A C 0.446 177.911 177.584 -0.197 0.000 1.101 73 A CA 0.557 52.517 52.037 -0.129 0.000 0.772 73 A CB 0.147 19.083 19.000 -0.107 0.000 1.043 73 A HN 2.154 nan 8.150 nan 0.000 0.501 74 A N 3.261 125.894 122.820 -0.312 0.000 2.527 74 A HA 0.893 5.213 4.320 -0.000 0.000 0.293 74 A C -0.175 176.984 177.584 -0.708 0.000 1.117 74 A CA -0.884 50.912 52.037 -0.403 0.000 0.723 74 A CB 1.250 20.094 19.000 -0.261 0.000 1.313 74 A HN 1.216 nan 8.150 nan 0.000 0.411 75 R N 0.609 120.796 120.500 -0.521 0.000 2.744 75 R HA 0.747 5.086 4.340 -0.000 0.000 0.279 75 R C -3.178 172.973 176.300 -0.248 0.000 0.977 75 R CA -1.822 53.983 56.100 -0.492 0.000 0.906 75 R CB 2.284 32.413 30.300 -0.284 0.000 1.197 75 R HN 0.436 nan 8.270 nan 0.000 0.463 76 P HA 0.056 nan 4.420 nan 0.000 0.282 76 P C 0.348 177.676 177.300 0.046 0.000 1.249 76 P CA -0.574 62.583 63.100 0.094 0.000 0.806 76 P CB 1.759 33.600 31.700 0.235 0.000 0.984 77 V N -1.092 118.858 119.914 0.060 0.000 3.398 77 V HA 0.671 4.791 4.120 -0.000 0.000 0.298 77 V C 0.401 176.543 176.094 0.080 0.000 1.496 77 V CA 0.493 62.824 62.300 0.052 0.000 1.044 77 V CB -0.028 31.812 31.823 0.028 0.000 0.880 77 V HN 0.818 nan 8.190 nan 0.000 0.443 78 G N 0.002 108.878 108.800 0.125 0.000 2.343 78 G HA2 0.480 4.440 3.960 -0.000 0.000 0.289 78 G HA3 0.480 4.440 3.960 -0.000 0.000 0.289 78 G C -1.649 173.401 174.900 0.251 0.000 1.295 78 G CA -0.180 45.030 45.100 0.184 0.000 0.869 78 G HN 0.635 nan 8.290 nan 0.000 0.522 79 M N -0.331 119.478 119.600 0.347 0.000 2.414 79 M HA 0.647 5.126 4.480 -0.000 0.000 0.287 79 M C -2.078 174.360 176.300 0.229 0.000 1.181 79 M CA -0.810 54.647 55.300 0.263 0.000 0.933 79 M CB 2.044 34.709 32.600 0.107 0.000 1.732 79 M HN 0.670 nan 8.290 nan 0.000 0.486 80 F N 4.628 124.431 119.950 -0.245 0.000 2.375 80 F HA 0.481 5.008 4.527 -0.000 0.000 0.362 80 F C -0.176 175.382 175.800 -0.403 0.000 1.129 80 F CA -0.254 57.302 58.000 -0.739 0.000 1.154 80 F CB 0.424 38.820 39.000 -1.007 0.000 1.205 80 F HN 0.568 nan 8.300 nan 0.000 0.513 81 R N 8.692 128.806 120.500 -0.644 0.000 2.205 81 R HA 0.473 4.812 4.340 -0.000 0.000 0.342 81 R C -1.071 174.843 176.300 -0.644 0.000 1.058 81 R CA -0.439 55.376 56.100 -0.475 0.000 0.904 81 R CB 0.370 30.507 30.300 -0.272 0.000 1.089 81 R HN 0.846 nan 8.270 nan 0.000 0.471 82 M N 1.888 121.177 119.600 -0.518 0.000 2.457 82 M HA 0.495 4.974 4.480 -0.000 0.000 0.300 82 M C -1.479 174.696 176.300 -0.209 0.000 1.141 82 M CA -1.091 53.949 55.300 -0.433 0.000 0.901 82 M CB 2.425 34.749 32.600 -0.460 0.000 1.687 82 M HN 0.043 nan 8.290 nan 0.000 0.449 83 V N 2.925 122.760 119.914 -0.133 0.000 2.409 83 V HA 0.559 4.679 4.120 -0.000 0.000 0.291 83 V C -0.950 175.130 176.094 -0.024 0.000 1.020 83 V CA -0.206 62.065 62.300 -0.049 0.000 0.848 83 V CB 1.508 33.331 31.823 -0.000 0.000 0.990 83 V HN 1.091 nan 8.190 nan 0.000 0.430 84 D N 2.877 123.227 120.400 -0.084 0.000 2.846 84 D HA 0.255 4.895 4.640 -0.000 0.000 0.273 84 D C 1.049 176.961 176.300 -0.648 0.000 1.145 84 D CA -0.420 53.404 54.000 -0.294 0.000 1.091 84 D CB 0.357 41.060 40.800 -0.161 0.000 1.364 84 D HN 0.342 nan 8.370 nan 0.000 0.613 85 E N -0.136 119.417 120.200 -1.077 0.000 2.265 85 E HA -0.262 4.088 4.350 -0.000 0.000 0.196 85 E C 1.216 177.614 176.600 -0.337 0.000 0.996 85 E CA 1.342 57.169 56.400 -0.954 0.000 0.832 85 E CB -0.701 28.554 29.700 -0.741 0.000 0.756 85 E HN 0.570 nan 8.360 nan 0.000 0.491 86 H N 0.918 119.851 119.070 -0.229 0.000 2.457 86 H HA 0.070 4.626 4.556 -0.000 0.000 0.294 86 H C 1.418 176.707 175.328 -0.065 0.000 1.064 86 H CA 1.182 57.170 56.048 -0.099 0.000 1.330 86 H CB 0.441 30.171 29.762 -0.053 0.000 1.395 86 H HN 0.453 nan 8.280 nan 0.000 0.541 87 G N -0.657 108.174 108.800 0.053 0.000 2.395 87 G HA2 -0.153 3.806 3.960 -0.000 0.000 0.201 87 G HA3 -0.153 3.806 3.960 -0.000 0.000 0.201 87 G C 0.089 174.997 174.900 0.015 0.000 1.206 87 G CA -0.402 44.722 45.100 0.042 0.000 1.210 87 G HN 0.552 nan 8.290 nan 0.000 0.557 88 G N -0.253 108.547 108.800 -0.000 0.000 2.398 88 G HA2 0.460 4.420 3.960 -0.000 0.000 0.246 88 G HA3 0.460 4.420 3.960 -0.000 0.000 0.246 88 G C -0.421 174.447 174.900 -0.054 0.000 1.289 88 G CA 1.065 46.143 45.100 -0.037 0.000 0.869 88 G HN 0.795 nan 8.290 nan 0.000 0.543 89 D N 0.998 121.344 120.400 -0.090 0.000 3.220 89 D HA 0.133 4.773 4.640 -0.000 0.000 0.309 89 D C -0.607 175.613 176.300 -0.133 0.000 1.276 89 D CA -0.513 53.421 54.000 -0.109 0.000 0.736 89 D CB 0.052 40.791 40.800 -0.102 0.000 1.304 89 D HN 0.220 nan 8.370 nan 0.000 0.582 90 D N 0.889 121.213 120.400 -0.128 0.000 2.339 90 D HA 0.248 4.887 4.640 -0.000 0.000 0.245 90 D C 0.279 176.516 176.300 -0.105 0.000 1.115 90 D CA 0.119 54.035 54.000 -0.139 0.000 0.917 90 D CB 1.016 41.745 40.800 -0.118 0.000 1.192 90 D HN 0.009 nan 8.370 nan 0.000 0.428 91 K N 1.080 121.434 120.400 -0.077 0.000 2.502 91 K HA 0.335 4.655 4.320 -0.000 0.000 0.254 91 K C -0.849 175.768 176.600 0.029 0.000 0.947 91 K CA -0.849 55.413 56.287 -0.042 0.000 0.834 91 K CB 1.767 34.227 32.500 -0.067 0.000 1.112 91 K HN 0.108 nan 8.250 nan 0.000 0.427 92 V N 3.742 123.663 119.914 0.010 0.000 2.508 92 V HA 0.077 4.197 4.120 -0.000 0.000 0.281 92 V C 0.288 176.460 176.094 0.129 0.000 1.041 92 V CA -0.681 61.659 62.300 0.067 0.000 1.016 92 V CB 0.674 32.502 31.823 0.009 0.000 0.984 92 V HN 0.524 nan 8.190 nan 0.000 0.478 93 L N 6.938 128.280 121.223 0.198 0.000 2.276 93 L HA 0.562 4.902 4.340 -0.000 0.000 0.286 93 L C -0.192 176.741 176.870 0.104 0.000 1.061 93 L CA 0.597 55.550 54.840 0.187 0.000 0.807 93 L CB 0.580 42.804 42.059 0.275 0.000 1.177 93 L HN 0.831 nan 8.230 nan 0.000 0.429 94 C N 3.673 122.990 119.300 0.029 0.000 2.971 94 C HA 0.866 5.326 4.460 -0.000 0.000 0.310 94 C C -0.136 174.727 174.990 -0.212 0.000 1.285 94 C CA -0.851 58.138 59.018 -0.050 0.000 1.593 94 C CB 1.762 29.496 27.740 -0.010 0.000 2.076 94 C HN 0.782 nan 8.230 nan 0.000 0.472 95 V N -1.710 118.019 119.914 -0.309 0.000 3.074 95 V HA 0.753 4.873 4.120 -0.000 0.000 0.314 95 V C -3.142 172.640 176.094 -0.519 0.000 1.117 95 V CA -2.654 59.282 62.300 -0.605 0.000 1.014 95 V CB 1.371 32.838 31.823 -0.593 0.000 1.057 95 V HN 0.705 nan 8.190 nan 0.000 0.438 96 P HA 0.326 nan 4.420 nan 0.000 0.267 96 P C -0.287 176.879 177.300 -0.222 0.000 1.205 96 P CA 0.528 63.414 63.100 -0.357 0.000 0.765 96 P CB 0.466 31.995 31.700 -0.284 0.000 0.828 97 A N 3.437 126.143 122.820 -0.190 0.000 2.388 97 A HA 0.521 4.841 4.320 -0.000 0.000 0.257 97 A C 1.436 178.973 177.584 -0.078 0.000 1.095 97 A CA 0.371 52.320 52.037 -0.147 0.000 0.791 97 A CB -0.799 18.087 19.000 -0.190 0.000 1.029 97 A HN 0.824 nan 8.150 nan 0.000 0.489 98 G N 0.923 109.694 108.800 -0.048 0.000 2.148 98 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.254 98 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.254 98 G C -0.075 174.832 174.900 0.012 0.000 0.981 98 G CA 0.523 45.610 45.100 -0.022 0.000 0.670 98 G HN 1.025 nan 8.290 nan 0.000 0.528 99 D N 0.246 120.676 120.400 0.050 0.000 2.441 99 D HA 0.440 5.080 4.640 -0.000 0.000 0.231 99 D C -0.562 175.815 176.300 0.129 0.000 1.073 99 D CA -1.934 52.135 54.000 0.116 0.000 0.850 99 D CB 1.681 42.612 40.800 0.218 0.000 1.062 99 D HN 0.120 nan 8.370 nan 0.000 0.524 100 P HA -0.063 nan 4.420 nan 0.000 0.226 100 P C 0.987 178.276 177.300 -0.018 0.000 1.153 100 P CA 0.371 63.476 63.100 0.009 0.000 0.777 100 P CB 0.456 32.146 31.700 -0.017 0.000 0.794 101 R N -1.466 119.023 120.500 -0.019 0.000 2.241 101 R HA -0.075 4.265 4.340 -0.000 0.000 0.224 101 R C 1.314 177.411 176.300 -0.339 0.000 1.101 101 R CA 1.150 57.143 56.100 -0.178 0.000 0.995 101 R CB -0.481 29.679 30.300 -0.233 0.000 0.870 101 R HN 0.335 nan 8.270 nan 0.000 0.463 102 W N -0.196 121.090 121.300 -0.024 0.000 3.239 102 W HA 0.144 4.804 4.660 -0.000 0.000 0.348 102 W C 0.732 177.225 176.519 -0.043 0.000 1.183 102 W CA -0.515 56.818 57.345 -0.020 0.000 1.819 102 W CB 0.478 29.921 29.460 -0.029 0.000 1.091 102 W HN -0.052 nan 8.180 nan 0.000 0.629 103 D N -0.727 119.694 120.400 0.035 0.000 2.263 103 D HA -0.159 4.481 4.640 -0.000 0.000 0.208 103 D C 1.760 177.993 176.300 -0.111 0.000 0.971 103 D CA 1.261 55.223 54.000 -0.064 0.000 0.867 103 D CB -0.182 40.518 40.800 -0.167 0.000 0.929 103 D HN 0.310 nan 8.370 nan 0.000 0.492 104 H N -0.542 118.543 119.070 0.025 0.000 2.546 104 H HA 0.070 4.626 4.556 -0.000 0.000 0.277 104 H C 0.229 175.580 175.328 0.039 0.000 1.004 104 H CA 0.290 56.346 56.048 0.013 0.000 1.231 104 H CB 0.480 30.230 29.762 -0.021 0.000 1.382 104 H HN -0.043 nan 8.280 nan 0.000 0.580 105 V N 2.963 122.984 119.914 0.179 0.000 2.304 105 V HA 0.088 4.208 4.120 -0.000 0.000 0.269 105 V C 0.571 176.729 176.094 0.107 0.000 1.036 105 V CA -0.181 62.215 62.300 0.161 0.000 0.840 105 V CB 1.643 33.624 31.823 0.265 0.000 1.036 105 V HN 0.232 nan 8.190 nan 0.000 0.466 106 Q N 1.411 121.254 119.800 0.070 0.000 2.422 106 Q HA 0.309 4.649 4.340 -0.000 0.000 0.255 106 Q C 0.162 176.184 176.000 0.037 0.000 0.864 106 Q CA 0.391 56.221 55.803 0.044 0.000 0.968 106 Q CB 1.242 30.002 28.738 0.036 0.000 1.130 106 Q HN 0.756 nan 8.270 nan 0.000 0.556 107 D N -1.010 119.412 120.400 0.036 0.000 2.664 107 D HA 0.164 4.804 4.640 -0.000 0.000 0.292 107 D C 0.328 176.639 176.300 0.017 0.000 1.214 107 D CA -0.611 53.409 54.000 0.033 0.000 0.932 107 D CB 1.601 42.421 40.800 0.033 0.000 1.420 107 D HN -0.126 nan 8.370 nan 0.000 0.471 108 I N 1.154 121.735 120.570 0.019 0.000 2.454 108 I HA 0.039 4.209 4.170 -0.000 0.000 0.254 108 I C 2.000 178.081 176.117 -0.061 0.000 1.156 108 I CA 1.816 63.105 61.300 -0.018 0.000 1.433 108 I CB -0.388 37.636 38.000 0.039 0.000 1.082 108 I HN 0.531 nan 8.210 nan 0.000 0.432 109 G N -0.500 108.285 108.800 -0.024 0.000 2.559 109 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.216 109 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.216 109 G C 1.180 176.058 174.900 -0.037 0.000 1.126 109 G CA 0.691 45.773 45.100 -0.030 0.000 0.778 109 G HN 0.386 nan 8.290 nan 0.000 0.543 110 D N -0.114 120.270 120.400 -0.026 0.000 2.340 110 D HA 0.073 4.713 4.640 -0.000 0.000 0.220 110 D C 0.510 176.786 176.300 -0.041 0.000 1.039 110 D CA 0.215 54.207 54.000 -0.012 0.000 0.866 110 D CB 0.869 41.688 40.800 0.031 0.000 0.913 110 D HN 0.097 nan 8.370 nan 0.000 0.523 111 V N 2.618 122.470 119.914 -0.103 0.000 2.398 111 V HA 0.246 4.366 4.120 -0.000 0.000 0.286 111 V C -2.145 173.798 176.094 -0.251 0.000 1.026 111 V CA -1.821 60.374 62.300 -0.175 0.000 0.868 111 V CB 1.713 33.396 31.823 -0.233 0.000 0.982 111 V HN -0.153 nan 8.190 nan 0.000 0.443 112 P HA 0.134 nan 4.420 nan 0.000 0.269 112 P C 0.711 177.772 177.300 -0.399 0.000 1.209 112 P CA -0.004 62.895 63.100 -0.336 0.000 0.776 112 P CB 0.821 32.224 31.700 -0.495 0.000 0.876 113 A N 3.451 126.154 122.820 -0.196 0.000 1.940 113 A HA -0.226 4.093 4.320 -0.000 0.000 0.219 113 A C 1.793 179.326 177.584 -0.086 0.000 1.176 113 A CA 1.909 53.873 52.037 -0.122 0.000 0.631 113 A CB -1.695 17.301 19.000 -0.007 0.000 0.814 113 A HN 0.711 nan 8.150 nan 0.000 0.446 114 F N 0.494 120.431 119.950 -0.021 0.000 2.161 114 F HA -0.104 4.423 4.527 -0.000 0.000 0.300 114 F C 1.843 177.640 175.800 -0.006 0.000 1.089 114 F CA 1.654 59.650 58.000 -0.007 0.000 1.282 114 F CB -0.789 38.205 39.000 -0.011 0.000 1.010 114 F HN 0.366 nan 8.300 nan 0.000 0.485 115 E N 0.985 120.768 120.200 -0.695 0.000 2.051 115 E HA -0.092 4.258 4.350 -0.000 0.000 0.189 115 E C 2.203 178.677 176.600 -0.209 0.000 0.979 115 E CA 1.065 57.206 56.400 -0.432 0.000 0.803 115 E CB -0.239 29.068 29.700 -0.654 0.000 0.761 115 E HN 0.567 nan 8.360 nan 0.000 0.451 116 L N 1.080 122.111 121.223 -0.320 0.000 2.046 116 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 116 L C 2.090 179.043 176.870 0.138 0.000 1.077 116 L CA 1.172 55.807 54.840 -0.341 0.000 0.747 116 L CB -0.424 41.139 42.059 -0.826 0.000 0.896 116 L HN 0.171 nan 8.230 nan 0.000 0.432 117 D N 0.231 120.699 120.400 0.113 0.000 2.117 117 D HA -0.126 4.514 4.640 -0.000 0.000 0.198 117 D C 2.251 178.696 176.300 0.242 0.000 0.982 117 D CA 1.451 55.589 54.000 0.230 0.000 0.828 117 D CB -0.034 40.872 40.800 0.176 0.000 0.967 117 D HN 0.288 nan 8.370 nan 0.000 0.464 118 A N 0.602 123.524 122.820 0.170 0.000 1.902 118 A HA -0.127 4.192 4.320 -0.000 0.000 0.217 118 A C 2.353 180.046 177.584 0.182 0.000 1.181 118 A CA 0.863 52.994 52.037 0.157 0.000 0.623 118 A CB -0.686 18.382 19.000 0.113 0.000 0.818 118 A HN 0.186 nan 8.150 nan 0.000 0.443 119 I N -0.484 120.193 120.570 0.179 0.000 2.179 119 I HA -0.273 3.897 4.170 -0.000 0.000 0.242 119 I C 2.530 178.726 176.117 0.132 0.000 1.088 119 I CA 1.889 63.294 61.300 0.174 0.000 1.357 119 I CB -0.233 37.956 38.000 0.315 0.000 1.051 119 I HN 0.384 nan 8.210 nan 0.000 0.409 120 K N 0.239 120.754 120.400 0.191 0.000 2.032 120 K HA -0.299 4.021 4.320 -0.000 0.000 0.209 120 K C 2.435 179.160 176.600 0.210 0.000 1.048 120 K CA 1.663 58.017 56.287 0.112 0.000 0.927 120 K CB -0.335 32.410 32.500 0.409 0.000 0.712 120 K HN 0.387 nan 8.250 nan 0.000 0.441 121 H N -0.265 118.912 119.070 0.178 0.000 2.352 121 H HA -0.193 4.363 4.556 -0.000 0.000 0.299 121 H C 1.980 177.394 175.328 0.143 0.000 1.097 121 H CA 2.035 58.211 56.048 0.213 0.000 1.311 121 H CB -0.264 29.618 29.762 0.200 0.000 1.377 121 H HN 0.308 nan 8.280 nan 0.000 0.504 122 F N 0.713 120.657 119.950 -0.011 0.000 2.069 122 F HA -0.246 4.281 4.527 -0.000 0.000 0.298 122 F C 2.075 177.630 175.800 -0.409 0.000 1.113 122 F CA 1.723 59.530 58.000 -0.322 0.000 1.214 122 F CB -0.830 37.745 39.000 -0.709 0.000 0.978 122 F HN 0.028 nan 8.300 nan 0.000 0.474 123 F N -0.339 119.571 119.950 -0.066 0.000 2.293 123 F HA -0.103 4.424 4.527 -0.000 0.000 0.300 123 F C 2.280 178.106 175.800 0.044 0.000 1.086 123 F CA 0.997 58.987 58.000 -0.016 0.000 1.375 123 F CB -1.119 37.937 39.000 0.094 0.000 1.045 123 F HN -0.190 nan 8.300 nan 0.000 0.516 124 V N -1.046 118.897 119.914 0.048 0.000 2.548 124 V HA -0.228 3.892 4.120 -0.000 0.000 0.249 124 V C 1.963 177.786 176.094 -0.453 0.000 1.055 124 V CA 1.746 63.928 62.300 -0.197 0.000 1.065 124 V CB -0.530 31.106 31.823 -0.311 0.000 0.681 124 V HN 0.413 nan 8.190 nan 0.000 0.462 125 H N -1.831 117.108 119.070 -0.218 0.000 2.885 125 H HA 0.097 4.653 4.556 -0.000 0.000 0.260 125 H C 2.109 177.282 175.328 -0.259 0.000 0.985 125 H CA 0.784 56.675 56.048 -0.261 0.000 1.210 125 H CB 0.145 29.681 29.762 -0.376 0.000 1.466 125 H HN 0.713 nan 8.280 nan 0.000 0.493 126 Y N 1.538 121.526 120.300 -0.519 0.000 2.403 126 Y HA 0.027 4.577 4.550 -0.000 0.000 0.291 126 Y C 1.287 177.003 175.900 -0.306 0.000 1.143 126 Y CA 0.717 58.451 58.100 -0.610 0.000 1.257 126 Y CB -0.046 37.620 38.460 -1.323 0.000 0.984 126 Y HN -0.161 nan 8.280 nan 0.000 0.550 127 K N 0.521 120.519 120.400 -0.669 0.000 2.437 127 K HA 0.026 4.345 4.320 -0.000 0.000 0.205 127 K C 0.363 176.799 176.600 -0.273 0.000 1.026 127 K CA 0.123 56.090 56.287 -0.534 0.000 1.153 127 K CB 0.193 32.301 32.500 -0.653 0.000 0.863 127 K HN 0.267 nan 8.250 nan 0.000 0.502 128 D N 1.106 121.401 120.400 -0.175 0.000 2.182 128 D HA -0.129 4.511 4.640 -0.000 0.000 0.201 128 D C 1.078 177.327 176.300 -0.085 0.000 0.986 128 D CA 1.154 55.102 54.000 -0.087 0.000 0.847 128 D CB 0.257 41.054 40.800 -0.004 0.000 0.942 128 D HN 0.220 nan 8.370 nan 0.000 0.467 129 L N 0.508 121.676 121.223 -0.091 0.000 2.791 129 L HA 0.228 4.568 4.340 -0.000 0.000 0.239 129 L C 0.165 176.911 176.870 -0.207 0.000 1.203 129 L CA -0.038 54.754 54.840 -0.081 0.000 1.002 129 L CB 0.267 42.331 42.059 0.008 0.000 1.295 129 L HN -0.211 nan 8.230 nan 0.000 0.504 130 E N 1.715 121.754 120.200 -0.269 0.000 2.191 130 E HA 0.364 4.714 4.350 -0.000 0.000 0.274 130 E C -2.308 174.151 176.600 -0.235 0.000 0.948 130 E CA -1.971 54.201 56.400 -0.380 0.000 0.802 130 E CB 1.744 31.206 29.700 -0.395 0.000 1.137 130 E HN -0.085 nan 8.360 nan 0.000 0.397 131 P HA 0.138 nan 4.420 nan 0.000 0.278 131 P C 0.353 177.590 177.300 -0.105 0.000 1.238 131 P CA -0.063 62.960 63.100 -0.127 0.000 0.794 131 P CB 0.920 32.553 31.700 -0.111 0.000 0.955 132 G N 0.810 109.576 108.800 -0.055 0.000 2.160 132 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.244 132 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.244 132 G C -0.071 174.820 174.900 -0.016 0.000 1.022 132 G CA 0.039 45.129 45.100 -0.015 0.000 0.741 132 G HN 0.594 nan 8.290 nan 0.000 0.508 133 K N -0.462 119.915 120.400 -0.039 0.000 2.156 133 K HA 0.874 5.194 4.320 -0.000 0.000 0.254 133 K C -0.059 176.563 176.600 0.037 0.000 0.950 133 K CA -0.659 55.565 56.287 -0.105 0.000 0.849 133 K CB 1.176 33.574 32.500 -0.170 0.000 1.100 133 K HN 0.598 nan 8.250 nan 0.000 0.434 134 F N -1.474 118.437 119.950 -0.065 0.000 2.713 134 F HA 0.644 5.171 4.527 -0.000 0.000 0.311 134 F C -1.656 174.122 175.800 -0.037 0.000 1.141 134 F CA -1.296 56.671 58.000 -0.056 0.000 0.939 134 F CB 0.999 39.970 39.000 -0.049 0.000 1.325 134 F HN 0.127 nan 8.300 nan 0.000 0.453 135 V N 2.637 122.681 119.914 0.215 0.000 2.409 135 V HA 0.400 4.519 4.120 -0.000 0.000 0.290 135 V C 0.011 176.212 176.094 0.178 0.000 1.017 135 V CA -0.363 62.011 62.300 0.122 0.000 0.841 135 V CB 1.537 33.380 31.823 0.034 0.000 1.003 135 V HN 0.957 nan 8.190 nan 0.000 0.426 136 K N 4.512 125.037 120.400 0.207 0.000 2.323 136 K HA 0.593 4.913 4.320 -0.000 0.000 0.197 136 K C 0.315 176.933 176.600 0.030 0.000 1.043 136 K CA 0.866 57.229 56.287 0.126 0.000 0.997 136 K CB 0.640 33.243 32.500 0.171 0.000 0.807 136 K HN 0.793 nan 8.250 nan 0.000 0.497 137 A N 0.202 123.015 122.820 -0.012 0.000 2.540 137 A HA 0.711 5.031 4.320 -0.000 0.000 0.297 137 A C -1.764 175.718 177.584 -0.170 0.000 1.056 137 A CA -0.557 51.434 52.037 -0.076 0.000 0.700 137 A CB 1.810 20.762 19.000 -0.080 0.000 1.280 137 A HN 0.060 nan 8.150 nan 0.000 0.398 138 A N 2.943 125.636 122.820 -0.211 0.000 2.497 138 A HA 0.736 5.056 4.320 -0.000 0.000 0.280 138 A C -1.448 175.915 177.584 -0.369 0.000 1.065 138 A CA 0.061 51.838 52.037 -0.433 0.000 0.781 138 A CB 0.928 19.821 19.000 -0.178 0.000 1.289 138 A HN 1.320 nan 8.150 nan 0.000 0.415 139 D N 1.433 121.496 120.400 -0.561 0.000 2.736 139 D HA 0.364 5.004 4.640 -0.000 0.000 0.223 139 D C -1.312 174.796 176.300 -0.321 0.000 1.231 139 D CA -0.325 53.516 54.000 -0.265 0.000 0.818 139 D CB 0.844 41.578 40.800 -0.110 0.000 1.587 139 D HN 0.420 nan 8.370 nan 0.000 0.463 140 W N 1.749 123.099 121.300 0.083 0.000 2.316 140 W HA 0.465 5.125 4.660 -0.000 0.000 0.311 140 W C 0.565 177.116 176.519 0.053 0.000 1.217 140 W CA -0.384 57.031 57.345 0.117 0.000 1.199 140 W CB 1.469 31.018 29.460 0.149 0.000 1.202 140 W HN 0.336 nan 8.180 nan 0.000 0.528 141 V N 0.132 120.222 119.914 0.294 0.000 3.126 141 V HA 0.621 4.741 4.120 -0.000 0.000 0.314 141 V C -0.303 175.904 176.094 0.188 0.000 1.138 141 V CA -1.168 61.238 62.300 0.176 0.000 1.034 141 V CB 1.559 33.430 31.823 0.080 0.000 1.075 141 V HN 0.551 nan 8.190 nan 0.000 0.442 142 D N 0.652 121.125 120.400 0.123 0.000 2.423 142 D HA 0.244 4.884 4.640 -0.000 0.000 0.255 142 D C 1.130 177.486 176.300 0.094 0.000 1.174 142 D CA -0.351 53.711 54.000 0.103 0.000 1.008 142 D CB 0.826 41.670 40.800 0.073 0.000 1.101 142 D HN 0.710 nan 8.370 nan 0.000 0.516 143 R N -0.178 120.369 120.500 0.079 0.000 2.105 143 R HA -0.182 4.158 4.340 -0.000 0.000 0.239 143 R C 1.944 178.282 176.300 0.064 0.000 1.135 143 R CA 1.704 57.849 56.100 0.074 0.000 0.967 143 R CB -0.635 29.700 30.300 0.058 0.000 0.861 143 R HN 0.560 nan 8.270 nan 0.000 0.442 144 A N 0.983 123.835 122.820 0.052 0.000 1.902 144 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 144 A C 1.954 179.562 177.584 0.040 0.000 1.181 144 A CA 1.462 53.525 52.037 0.042 0.000 0.623 144 A CB -0.396 18.625 19.000 0.035 0.000 0.818 144 A HN 0.363 nan 8.150 nan 0.000 0.443 145 E N -0.076 120.150 120.200 0.043 0.000 2.072 145 E HA -0.123 4.227 4.350 -0.000 0.000 0.191 145 E C 2.399 179.018 176.600 0.032 0.000 0.985 145 E CA 1.191 57.610 56.400 0.033 0.000 0.801 145 E CB -0.581 29.139 29.700 0.034 0.000 0.750 145 E HN 0.558 nan 8.360 nan 0.000 0.452 146 A N 1.623 124.475 122.820 0.052 0.000 1.883 146 A HA -0.233 4.087 4.320 -0.000 0.000 0.217 146 A C 2.050 179.663 177.584 0.048 0.000 1.186 146 A CA 1.722 53.792 52.037 0.055 0.000 0.624 146 A CB -0.545 18.511 19.000 0.094 0.000 0.822 146 A HN 0.229 nan 8.150 nan 0.000 0.444 147 E N -0.361 119.877 120.200 0.064 0.000 2.110 147 E HA -0.135 4.215 4.350 -0.000 0.000 0.193 147 E C 2.297 178.919 176.600 0.036 0.000 0.988 147 E CA 0.921 57.362 56.400 0.068 0.000 0.804 147 E CB -0.296 29.445 29.700 0.068 0.000 0.745 147 E HN 0.632 nan 8.360 nan 0.000 0.458 148 A N 1.367 124.202 122.820 0.025 0.000 1.933 148 A HA -0.246 4.074 4.320 -0.000 0.000 0.218 148 A C 2.037 179.619 177.584 -0.003 0.000 1.175 148 A CA 1.632 53.676 52.037 0.012 0.000 0.628 148 A CB -0.387 18.620 19.000 0.011 0.000 0.814 148 A HN 0.237 nan 8.150 nan 0.000 0.444 149 E N -0.298 119.896 120.200 -0.011 0.000 2.072 149 E HA -0.112 4.238 4.350 -0.000 0.000 0.191 149 E C 1.846 178.412 176.600 -0.056 0.000 0.985 149 E CA 1.276 57.656 56.400 -0.033 0.000 0.801 149 E CB -0.115 29.561 29.700 -0.040 0.000 0.750 149 E HN 0.299 nan 8.360 nan 0.000 0.452 150 V N 0.984 120.857 119.914 -0.069 0.000 2.287 150 V HA -0.284 3.836 4.120 -0.000 0.000 0.248 150 V C 2.517 178.571 176.094 -0.067 0.000 1.053 150 V CA 2.118 64.344 62.300 -0.123 0.000 1.027 150 V CB -0.676 31.059 31.823 -0.146 0.000 0.646 150 V HN 0.314 nan 8.190 nan 0.000 0.447 151 Q N 1.061 120.850 119.800 -0.019 0.000 2.061 151 Q HA -0.238 4.102 4.340 -0.000 0.000 0.204 151 Q C 2.323 178.321 176.000 -0.003 0.000 0.984 151 Q CA 2.326 58.129 55.803 -0.000 0.000 0.846 151 Q CB -0.431 28.315 28.738 0.014 0.000 0.902 151 Q HN 0.768 nan 8.270 nan 0.000 0.421 152 R N -1.126 119.369 120.500 -0.008 0.000 2.148 152 R HA 0.039 4.379 4.340 -0.000 0.000 0.227 152 R C 2.020 178.318 176.300 -0.003 0.000 1.103 152 R CA 1.577 57.674 56.100 -0.004 0.000 0.983 152 R CB -0.380 29.916 30.300 -0.007 0.000 0.874 152 R HN 0.046 nan 8.270 nan 0.000 0.451 153 S N 0.724 116.412 115.700 -0.021 0.000 2.414 153 S HA 0.015 4.485 4.470 -0.000 0.000 0.227 153 S C 1.975 176.582 174.600 0.012 0.000 1.022 153 S CA 0.763 58.952 58.200 -0.018 0.000 0.958 153 S CB 0.138 63.299 63.200 -0.065 0.000 0.797 153 S HN 0.109 nan 8.310 nan 0.000 0.493 154 V N 2.187 122.096 119.914 -0.008 0.000 2.358 154 V HA -0.174 3.946 4.120 -0.000 0.000 0.246 154 V C 2.322 178.468 176.094 0.086 0.000 1.047 154 V CA 1.667 63.981 62.300 0.023 0.000 1.035 154 V CB -0.577 31.245 31.823 -0.002 0.000 0.658 154 V HN 0.484 nan 8.190 nan 0.000 0.452 155 E N -0.244 119.987 120.200 0.053 0.000 2.051 155 E HA -0.206 4.144 4.350 -0.000 0.000 0.192 155 E C 2.486 179.121 176.600 0.057 0.000 0.991 155 E CA 1.118 57.549 56.400 0.051 0.000 0.799 155 E CB -0.176 29.540 29.700 0.028 0.000 0.748 155 E HN 0.508 nan 8.360 nan 0.000 0.449 156 R N -0.108 120.425 120.500 0.055 0.000 2.096 156 R HA -0.134 4.206 4.340 -0.000 0.000 0.235 156 R C 2.228 178.564 176.300 0.061 0.000 1.127 156 R CA 1.137 57.262 56.100 0.042 0.000 0.968 156 R CB -0.353 29.965 30.300 0.031 0.000 0.861 156 R HN 0.170 nan 8.270 nan 0.000 0.440 157 F N 1.978 121.908 119.950 -0.033 0.000 2.171 157 F HA -0.185 4.342 4.527 -0.000 0.000 0.300 157 F C 1.794 177.582 175.800 -0.020 0.000 1.090 157 F CA 1.605 59.586 58.000 -0.031 0.000 1.293 157 F CB 0.123 39.102 39.000 -0.035 0.000 1.013 157 F HN -0.177 nan 8.300 nan 0.000 0.486 158 K N 0.302 120.772 120.400 0.118 0.000 2.296 158 K HA 0.119 4.439 4.320 -0.000 0.000 0.200 158 K C 1.173 177.752 176.600 -0.035 0.000 1.048 158 K CA 0.365 56.678 56.287 0.044 0.000 0.966 158 K CB -0.274 32.282 32.500 0.092 0.000 0.754 158 K HN 0.254 nan 8.250 nan 0.000 0.466 159 A N 0.000 122.799 122.820 -0.034 0.000 2.254 159 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 159 A CA 0.000 52.014 52.037 -0.039 0.000 0.836 159 A CB 0.000 18.986 19.000 -0.024 0.000 0.831 159 A HN 0.000 nan 8.150 nan 0.000 0.486