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 1qpr_1_D DATA FIRST_RESID 2 DATA SEQUENCE GLSDWELAAA RAAIARGLDE DLRYGPDVTT LATVPASATT TASLVTREAG DATA SEQUENCE VVAGLDVALL TLNEVLGTNG YRVLDRVEDG ARVPPGEALM TLEAQTRGLL DATA SEQUENCE TAERTMLNLV GHLSGIATAT AAWVDAVRGT KAKIRDTRKT LPGLRALQKY DATA SEQUENCE AVRTGGGVNH RLGLGDAALI KDNHVAAAGS VVDALRAVRN AAPDLPCEVE DATA SEQUENCE VDSLEQLDAV LPEKPELILL DNFAVWQTQT AVQRRDSRAP TVMLESSGGL DATA SEQUENCE SLQTAATYAE TGVDYLAVGA LTHSVRVLDI GLDM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 2 G C 0.000 174.867 174.900 -0.054 0.000 0.946 2 G CA 0.000 45.112 45.100 0.019 0.000 0.502 3 L N 3.011 124.130 121.223 -0.174 0.000 2.371 3 L HA 0.522 4.862 4.340 -0.001 0.000 0.272 3 L C 1.396 178.195 176.870 -0.120 0.000 1.124 3 L CA -0.323 54.348 54.840 -0.281 0.000 0.816 3 L CB 1.566 43.427 42.059 -0.330 0.000 1.129 3 L HN 0.519 nan 8.230 nan 0.000 0.448 4 S N 0.671 116.323 115.700 -0.081 0.000 2.632 4 S HA 0.126 4.595 4.470 -0.001 0.000 0.267 4 S C 0.686 175.294 174.600 0.014 0.000 1.193 4 S CA -0.598 57.610 58.200 0.014 0.000 1.003 4 S CB 0.812 64.073 63.200 0.102 0.000 1.073 4 S HN 0.648 nan 8.310 nan 0.000 0.553 5 D N 0.428 120.875 120.400 0.078 0.000 2.097 5 D HA -0.094 4.545 4.640 -0.001 0.000 0.197 5 D C 1.792 178.172 176.300 0.134 0.000 0.984 5 D CA 1.397 55.449 54.000 0.086 0.000 0.826 5 D CB -0.294 40.563 40.800 0.095 0.000 0.973 5 D HN 0.853 nan 8.370 nan 0.000 0.460 6 W N 2.420 123.708 121.300 -0.019 0.000 2.467 6 W HA 0.006 4.665 4.660 -0.001 0.000 0.275 6 W C 1.326 177.830 176.519 -0.025 0.000 1.239 6 W CA 0.482 57.817 57.345 -0.017 0.000 1.266 6 W CB -0.360 29.096 29.460 -0.008 0.000 1.112 6 W HN -0.030 nan 8.180 nan 0.000 0.576 7 E N 0.856 120.835 120.200 -0.367 0.000 2.072 7 E HA -0.193 4.156 4.350 -0.001 0.000 0.190 7 E C 2.216 178.632 176.600 -0.305 0.000 0.982 7 E CA 1.235 57.333 56.400 -0.503 0.000 0.803 7 E CB -0.351 29.106 29.700 -0.404 0.000 0.755 7 E HN 0.043 nan 8.360 nan 0.000 0.453 8 L N 0.698 121.811 121.223 -0.183 0.000 2.083 8 L HA -0.114 4.225 4.340 -0.001 0.000 0.209 8 L C 2.137 178.952 176.870 -0.091 0.000 1.083 8 L CA 1.779 56.545 54.840 -0.124 0.000 0.752 8 L CB -0.668 41.348 42.059 -0.070 0.000 0.899 8 L HN 0.055 nan 8.230 nan 0.000 0.433 9 A N -1.209 121.574 122.820 -0.061 0.000 1.929 9 A HA -0.011 4.309 4.320 -0.001 0.000 0.216 9 A C 2.430 179.979 177.584 -0.059 0.000 1.176 9 A CA 1.399 53.422 52.037 -0.023 0.000 0.628 9 A CB -0.850 18.178 19.000 0.047 0.000 0.816 9 A HN 0.438 nan 8.150 nan 0.000 0.444 10 A N 0.078 122.813 122.820 -0.143 0.000 1.902 10 A HA 0.165 4.484 4.320 -0.001 0.000 0.217 10 A C 2.508 180.003 177.584 -0.149 0.000 1.181 10 A CA 2.079 54.001 52.037 -0.192 0.000 0.623 10 A CB -1.049 17.702 19.000 -0.416 0.000 0.818 10 A HN 0.988 nan 8.150 nan 0.000 0.443 11 A N -0.058 122.667 122.820 -0.159 0.000 1.865 11 A HA -0.196 4.123 4.320 -0.001 0.000 0.217 11 A C 2.241 179.778 177.584 -0.079 0.000 1.191 11 A CA 1.639 53.604 52.037 -0.120 0.000 0.623 11 A CB -0.575 18.346 19.000 -0.132 0.000 0.826 11 A HN 0.540 nan 8.150 nan 0.000 0.444 12 R N -0.594 119.867 120.500 -0.065 0.000 2.103 12 R HA -0.162 4.177 4.340 -0.001 0.000 0.242 12 R C 2.448 178.727 176.300 -0.035 0.000 1.142 12 R CA 1.324 57.400 56.100 -0.041 0.000 0.960 12 R CB -0.529 29.754 30.300 -0.028 0.000 0.858 12 R HN 0.544 nan 8.270 nan 0.000 0.439 13 A N 1.121 123.919 122.820 -0.037 0.000 1.902 13 A HA -0.088 4.231 4.320 -0.001 0.000 0.217 13 A C 2.366 179.930 177.584 -0.034 0.000 1.181 13 A CA 1.633 53.653 52.037 -0.028 0.000 0.623 13 A CB -0.551 18.436 19.000 -0.022 0.000 0.818 13 A HN 0.405 nan 8.150 nan 0.000 0.443 14 A N 0.464 123.255 122.820 -0.047 0.000 1.873 14 A HA -0.029 4.291 4.320 -0.001 0.000 0.215 14 A C 2.120 179.679 177.584 -0.040 0.000 1.186 14 A CA 1.638 53.647 52.037 -0.047 0.000 0.616 14 A CB -0.777 18.186 19.000 -0.061 0.000 0.823 14 A HN 1.121 nan 8.150 nan 0.000 0.442 15 I N -1.353 119.193 120.570 -0.041 0.000 2.361 15 I HA -0.086 4.083 4.170 -0.001 0.000 0.251 15 I C 2.205 178.305 176.117 -0.028 0.000 1.133 15 I CA 1.843 63.122 61.300 -0.035 0.000 1.413 15 I CB -0.485 37.493 38.000 -0.037 0.000 1.073 15 I HN 0.167 nan 8.210 nan 0.000 0.424 16 A N 1.087 123.891 122.820 -0.026 0.000 1.929 16 A HA -0.069 4.251 4.320 -0.001 0.000 0.216 16 A C 2.463 180.034 177.584 -0.021 0.000 1.176 16 A CA 1.358 53.382 52.037 -0.021 0.000 0.628 16 A CB -0.602 18.387 19.000 -0.018 0.000 0.816 16 A HN 0.516 nan 8.150 nan 0.000 0.444 17 R N -0.707 119.779 120.500 -0.023 0.000 2.092 17 R HA -0.072 4.267 4.340 -0.001 0.000 0.231 17 R C 2.398 178.686 176.300 -0.019 0.000 1.119 17 R CA 1.057 57.144 56.100 -0.022 0.000 0.970 17 R CB -0.590 29.696 30.300 -0.023 0.000 0.864 17 R HN 0.515 nan 8.270 nan 0.000 0.440 18 G N 1.493 110.280 108.800 -0.021 0.000 2.453 18 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.215 18 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.215 18 G C 1.456 176.350 174.900 -0.009 0.000 1.201 18 G CA 0.486 45.576 45.100 -0.017 0.000 0.784 18 G HN 0.113 nan 8.290 nan 0.000 0.545 19 L N 0.467 121.682 121.223 -0.013 0.000 2.079 19 L HA -0.113 4.226 4.340 -0.001 0.000 0.210 19 L C 2.543 179.407 176.870 -0.010 0.000 1.081 19 L CA 1.611 56.446 54.840 -0.010 0.000 0.752 19 L CB -0.415 41.636 42.059 -0.013 0.000 0.896 19 L HN 0.283 nan 8.230 nan 0.000 0.433 20 D N 0.012 120.401 120.400 -0.018 0.000 2.144 20 D HA -0.206 4.433 4.640 -0.001 0.000 0.199 20 D C 2.017 178.298 176.300 -0.031 0.000 0.984 20 D CA 1.193 55.174 54.000 -0.031 0.000 0.834 20 D CB 0.146 40.924 40.800 -0.037 0.000 0.955 20 D HN 0.304 nan 8.370 nan 0.000 0.465 21 E N -0.284 119.913 120.200 -0.005 0.000 2.110 21 E HA -0.163 4.186 4.350 -0.001 0.000 0.193 21 E C 1.464 178.118 176.600 0.090 0.000 0.988 21 E CA 1.076 57.496 56.400 0.033 0.000 0.804 21 E CB 0.030 29.753 29.700 0.040 0.000 0.745 21 E HN 0.354 nan 8.360 nan 0.000 0.458 22 D N 0.265 120.702 120.400 0.061 0.000 2.123 22 D HA -0.053 4.586 4.640 -0.001 0.000 0.200 22 D C 1.703 178.059 176.300 0.094 0.000 0.976 22 D CA 0.829 54.879 54.000 0.083 0.000 0.831 22 D CB 0.132 40.957 40.800 0.041 0.000 0.974 22 D HN 0.121 nan 8.370 nan 0.000 0.469 23 L N 0.618 121.860 121.223 0.032 0.000 2.592 23 L HA 0.165 4.504 4.340 -0.001 0.000 0.227 23 L C 2.092 178.931 176.870 -0.051 0.000 1.127 23 L CA -0.023 54.822 54.840 0.009 0.000 0.884 23 L CB -0.052 42.003 42.059 -0.006 0.000 1.065 23 L HN -0.012 nan 8.230 nan 0.000 0.457 24 R N -0.538 119.869 120.500 -0.154 0.000 2.285 24 R HA -0.144 4.195 4.340 -0.001 0.000 0.213 24 R C 0.861 176.861 176.300 -0.500 0.000 1.068 24 R CA 1.267 57.159 56.100 -0.348 0.000 1.004 24 R CB -0.425 29.615 30.300 -0.435 0.000 0.873 24 R HN 0.301 nan 8.270 nan 0.000 0.467 25 Y N 0.561 120.858 120.300 -0.005 0.000 2.485 25 Y HA 0.422 4.971 4.550 -0.001 0.000 0.260 25 Y C 1.046 176.944 175.900 -0.004 0.000 1.173 25 Y CA 0.321 58.419 58.100 -0.004 0.000 1.252 25 Y CB 1.093 39.551 38.460 -0.005 0.000 1.123 25 Y HN 0.396 nan 8.280 nan 0.000 0.524 26 G N 0.175 109.015 108.800 0.068 0.000 2.353 26 G HA2 0.058 4.017 3.960 -0.001 0.000 0.424 26 G HA3 0.058 4.017 3.960 -0.001 0.000 0.424 26 G C -3.062 171.863 174.900 0.042 0.000 1.320 26 G CA -1.332 43.797 45.100 0.049 0.000 0.995 26 G HN -0.147 nan 8.290 nan 0.000 0.580 27 P HA 0.323 nan 4.420 nan 0.000 0.277 27 P C -0.722 176.595 177.300 0.028 0.000 1.271 27 P CA -0.294 62.820 63.100 0.023 0.000 0.795 27 P CB 0.776 32.485 31.700 0.015 0.000 1.101 28 D N 0.343 120.756 120.400 0.022 0.000 2.541 28 D HA -0.028 4.611 4.640 -0.001 0.000 0.231 28 D C 1.361 177.670 176.300 0.016 0.000 1.163 28 D CA 0.009 54.021 54.000 0.020 0.000 1.077 28 D CB -0.612 40.196 40.800 0.014 0.000 1.110 28 D HN -0.026 nan 8.370 nan 0.000 0.499 29 V N 3.523 123.448 119.914 0.018 0.000 2.324 29 V HA -0.288 3.831 4.120 -0.001 0.000 0.250 29 V C 2.293 178.392 176.094 0.009 0.000 1.060 29 V CA 3.054 65.362 62.300 0.014 0.000 1.042 29 V CB -0.550 31.282 31.823 0.015 0.000 0.650 29 V HN 0.742 nan 8.190 nan 0.000 0.450 30 T N -3.124 111.434 114.554 0.008 0.000 2.857 30 T HA -0.172 4.177 4.350 -0.001 0.000 0.266 30 T C 1.841 176.544 174.700 0.005 0.000 1.048 30 T CA 2.121 64.224 62.100 0.005 0.000 1.139 30 T CB -0.722 68.148 68.868 0.003 0.000 0.874 30 T HN 0.534 nan 8.240 nan 0.000 0.455 31 T N 2.214 116.772 114.554 0.006 0.000 2.777 31 T HA 0.066 4.415 4.350 -0.001 0.000 0.266 31 T C 1.789 176.492 174.700 0.006 0.000 1.040 31 T CA 1.092 63.195 62.100 0.005 0.000 1.141 31 T CB -0.422 68.449 68.868 0.005 0.000 0.868 31 T HN 0.148 nan 8.240 nan 0.000 0.444 32 L N 1.180 122.407 121.223 0.007 0.000 2.046 32 L HA 0.059 4.398 4.340 -0.001 0.000 0.208 32 L C 2.751 179.624 176.870 0.006 0.000 1.077 32 L CA 1.542 56.386 54.840 0.007 0.000 0.747 32 L CB -1.276 40.788 42.059 0.008 0.000 0.896 32 L HN 0.242 nan 8.230 nan 0.000 0.432 33 A N -1.293 121.530 122.820 0.005 0.000 1.929 33 A HA -0.159 4.160 4.320 -0.001 0.000 0.216 33 A C 2.334 179.920 177.584 0.004 0.000 1.176 33 A CA 2.007 54.047 52.037 0.005 0.000 0.628 33 A CB -0.826 18.177 19.000 0.004 0.000 0.816 33 A HN 0.512 nan 8.150 nan 0.000 0.444 34 T N -3.770 110.787 114.554 0.004 0.000 3.044 34 T HA 0.279 4.628 4.350 -0.001 0.000 0.255 34 T C 0.470 175.172 174.700 0.004 0.000 1.073 34 T CA 0.659 62.761 62.100 0.003 0.000 1.125 34 T CB -0.267 68.602 68.868 0.003 0.000 0.908 34 T HN 0.707 nan 8.240 nan 0.000 0.480 35 V N 3.436 123.352 119.914 0.004 0.000 2.487 35 V HA 0.624 4.743 4.120 -0.001 0.000 0.298 35 V C -2.861 173.236 176.094 0.005 0.000 1.028 35 V CA -2.770 59.533 62.300 0.005 0.000 0.860 35 V CB 2.178 34.004 31.823 0.005 0.000 0.991 35 V HN 0.095 nan 8.190 nan 0.000 0.427 36 P HA 0.189 nan 4.420 nan 0.000 0.272 36 P C 0.601 177.905 177.300 0.007 0.000 1.223 36 P CA 0.199 63.303 63.100 0.006 0.000 0.784 36 P CB 1.488 33.191 31.700 0.005 0.000 0.923 37 A N 2.435 125.259 122.820 0.007 0.000 2.019 37 A HA -0.146 4.173 4.320 -0.001 0.000 0.219 37 A C 1.966 179.555 177.584 0.009 0.000 1.164 37 A CA 2.010 54.052 52.037 0.008 0.000 0.644 37 A CB -1.368 17.636 19.000 0.007 0.000 0.805 37 A HN 0.653 nan 8.150 nan 0.000 0.449 38 S N -0.717 114.988 115.700 0.008 0.000 2.575 38 S HA 0.538 5.007 4.470 -0.001 0.000 0.215 38 S C 0.912 175.518 174.600 0.009 0.000 0.966 38 S CA 0.199 58.404 58.200 0.008 0.000 0.911 38 S CB -0.486 62.718 63.200 0.007 0.000 0.780 38 S HN 0.799 nan 8.310 nan 0.000 0.514 39 A N 1.388 124.214 122.820 0.009 0.000 2.483 39 A HA 0.555 4.874 4.320 -0.001 0.000 0.238 39 A C 0.268 177.859 177.584 0.013 0.000 1.070 39 A CA 0.143 52.186 52.037 0.010 0.000 0.770 39 A CB 0.123 19.128 19.000 0.009 0.000 1.008 39 A HN 0.301 nan 8.150 nan 0.000 0.497 40 T N 0.989 115.551 114.554 0.014 0.000 2.993 40 T HA 0.683 5.032 4.350 -0.001 0.000 0.312 40 T C -0.428 174.282 174.700 0.016 0.000 1.115 40 T CA -0.065 62.046 62.100 0.018 0.000 1.027 40 T CB 1.754 70.633 68.868 0.018 0.000 1.116 40 T HN 1.007 nan 8.240 nan 0.000 0.464 41 T N -0.069 114.496 114.554 0.018 0.000 2.804 41 T HA 0.729 5.078 4.350 -0.001 0.000 0.290 41 T C -0.844 173.868 174.700 0.020 0.000 1.099 41 T CA -0.882 61.228 62.100 0.016 0.000 1.011 41 T CB 1.775 70.650 68.868 0.011 0.000 1.291 41 T HN 0.412 nan 8.240 nan 0.000 0.523 42 T N 1.113 115.676 114.554 0.016 0.000 2.792 42 T HA 0.772 5.121 4.350 -0.001 0.000 0.280 42 T C -0.546 174.161 174.700 0.013 0.000 0.990 42 T CA -0.519 61.592 62.100 0.018 0.000 0.960 42 T CB 1.101 69.979 68.868 0.017 0.000 0.939 42 T HN 1.003 nan 8.240 nan 0.000 0.439 43 A N 2.499 125.326 122.820 0.012 0.000 2.469 43 A HA 0.913 5.232 4.320 -0.001 0.000 0.299 43 A C -0.519 177.067 177.584 0.004 0.000 1.098 43 A CA -0.756 51.283 52.037 0.005 0.000 0.737 43 A CB 1.685 20.684 19.000 -0.002 0.000 1.312 43 A HN 0.667 nan 8.150 nan 0.000 0.414 44 S N 0.149 115.850 115.700 0.001 0.000 2.548 44 S HA 0.596 5.065 4.470 -0.001 0.000 0.286 44 S C -0.940 173.659 174.600 -0.002 0.000 1.098 44 S CA -0.494 57.707 58.200 0.001 0.000 0.930 44 S CB 1.252 64.454 63.200 0.005 0.000 1.070 44 S HN 0.555 nan 8.310 nan 0.000 0.480 45 L N 3.077 124.299 121.223 -0.003 0.000 2.260 45 L HA 0.587 4.927 4.340 -0.001 0.000 0.289 45 L C -0.255 176.615 176.870 0.001 0.000 1.057 45 L CA -0.626 54.212 54.840 -0.004 0.000 0.811 45 L CB 1.006 43.061 42.059 -0.006 0.000 1.184 45 L HN 0.453 nan 8.230 nan 0.000 0.429 46 V N 1.864 121.779 119.914 0.001 0.000 2.680 46 V HA 0.592 4.712 4.120 -0.001 0.000 0.309 46 V C 0.215 176.311 176.094 0.003 0.000 1.052 46 V CA -0.366 61.936 62.300 0.003 0.000 0.908 46 V CB 2.173 33.998 31.823 0.003 0.000 1.001 46 V HN 0.779 nan 8.190 nan 0.000 0.431 47 T N 3.344 117.900 114.554 0.004 0.000 2.884 47 T HA 0.454 4.803 4.350 -0.001 0.000 0.298 47 T C 0.610 175.312 174.700 0.003 0.000 0.998 47 T CA -0.445 61.658 62.100 0.004 0.000 1.124 47 T CB 1.149 70.019 68.868 0.004 0.000 0.931 47 T HN 0.776 nan 8.240 nan 0.000 0.531 48 R N 0.754 121.256 120.500 0.004 0.000 2.297 48 R HA 0.192 4.531 4.340 -0.001 0.000 0.197 48 R C 0.844 177.145 176.300 0.003 0.000 0.943 48 R CA 0.239 56.341 56.100 0.003 0.000 1.038 48 R CB 0.118 30.421 30.300 0.004 0.000 0.957 48 R HN 0.917 nan 8.270 nan 0.000 0.484 49 E N -1.757 118.445 120.200 0.003 0.000 2.449 49 E HA 0.627 4.977 4.350 -0.001 0.000 0.278 49 E C -1.400 175.201 176.600 0.001 0.000 0.992 49 E CA -1.251 55.150 56.400 0.002 0.000 0.807 49 E CB 1.071 30.772 29.700 0.002 0.000 1.350 49 E HN -0.080 nan 8.360 nan 0.000 0.462 50 A N 0.093 122.913 122.820 0.000 0.000 2.302 50 A HA 0.841 5.161 4.320 -0.001 0.000 0.285 50 A C 0.319 177.902 177.584 -0.001 0.000 1.105 50 A CA 0.449 52.485 52.037 -0.001 0.000 0.816 50 A CB 0.796 19.795 19.000 -0.002 0.000 1.067 50 A HN 0.949 nan 8.150 nan 0.000 0.489 51 G N -1.107 107.692 108.800 -0.002 0.000 2.323 51 G HA2 0.477 4.436 3.960 -0.001 0.000 0.291 51 G HA3 0.477 4.436 3.960 -0.001 0.000 0.291 51 G C -1.623 173.275 174.900 -0.004 0.000 1.278 51 G CA -0.064 45.034 45.100 -0.003 0.000 0.860 51 G HN 1.150 nan 8.290 nan 0.000 0.504 52 V N 0.149 120.059 119.914 -0.008 0.000 2.483 52 V HA 0.662 4.781 4.120 -0.001 0.000 0.295 52 V C 0.242 176.329 176.094 -0.013 0.000 1.035 52 V CA -0.732 61.561 62.300 -0.011 0.000 0.896 52 V CB 1.397 33.209 31.823 -0.018 0.000 0.986 52 V HN 1.027 nan 8.190 nan 0.000 0.447 53 V N 4.798 124.708 119.914 -0.007 0.000 2.509 53 V HA 0.927 5.047 4.120 -0.001 0.000 0.284 53 V C 0.126 176.222 176.094 0.004 0.000 1.047 53 V CA 0.218 62.518 62.300 0.001 0.000 0.952 53 V CB 1.174 33.003 31.823 0.010 0.000 0.988 53 V HN 1.197 nan 8.190 nan 0.000 0.469 54 A N 4.253 127.084 122.820 0.018 0.000 2.549 54 A HA 0.790 5.109 4.320 -0.001 0.000 0.297 54 A C 0.557 178.207 177.584 0.109 0.000 1.061 54 A CA -0.018 52.052 52.037 0.055 0.000 0.690 54 A CB 1.547 20.539 19.000 -0.013 0.000 1.287 54 A HN 2.394 nan 8.150 nan 0.000 0.402 55 G N -0.188 108.733 108.800 0.202 0.000 2.157 55 G HA2 -0.116 3.844 3.960 -0.001 0.000 0.239 55 G HA3 -0.116 3.844 3.960 -0.001 0.000 0.239 55 G C 0.661 175.594 174.900 0.055 0.000 0.982 55 G CA 0.461 45.636 45.100 0.126 0.000 0.650 55 G HN 1.107 nan 8.290 nan 0.000 0.527 56 L N 1.312 122.569 121.223 0.056 0.000 2.081 56 L HA 0.008 4.347 4.340 -0.001 0.000 0.212 56 L C 2.344 179.218 176.870 0.006 0.000 1.080 56 L CA 2.555 57.411 54.840 0.027 0.000 0.754 56 L CB -0.501 41.578 42.059 0.034 0.000 0.893 56 L HN 0.344 nan 8.230 nan 0.000 0.433 57 D N -1.274 119.125 120.400 -0.001 0.000 2.219 57 D HA -0.110 4.530 4.640 -0.001 0.000 0.205 57 D C 2.320 178.596 176.300 -0.041 0.000 0.970 57 D CA 0.880 54.866 54.000 -0.023 0.000 0.851 57 D CB 0.062 40.830 40.800 -0.054 0.000 0.943 57 D HN 0.207 nan 8.370 nan 0.000 0.488 58 V N 1.416 121.302 119.914 -0.046 0.000 2.515 58 V HA -0.182 3.937 4.120 -0.001 0.000 0.250 58 V C 2.549 178.614 176.094 -0.048 0.000 1.058 58 V CA 1.488 63.758 62.300 -0.051 0.000 1.064 58 V CB -0.612 31.186 31.823 -0.041 0.000 0.675 58 V HN 0.160 nan 8.190 nan 0.000 0.461 59 A N 0.055 122.848 122.820 -0.044 0.000 1.877 59 A HA -0.153 4.167 4.320 -0.001 0.000 0.216 59 A C 2.094 179.612 177.584 -0.111 0.000 1.186 59 A CA 1.656 53.653 52.037 -0.067 0.000 0.620 59 A CB -0.523 18.445 19.000 -0.053 0.000 0.822 59 A HN 0.388 nan 8.150 nan 0.000 0.443 60 L N -0.229 120.942 121.223 -0.087 0.000 2.046 60 L HA -0.095 4.244 4.340 -0.001 0.000 0.208 60 L C 2.474 179.311 176.870 -0.055 0.000 1.077 60 L CA 1.381 56.166 54.840 -0.093 0.000 0.747 60 L CB -1.333 40.748 42.059 0.036 0.000 0.896 60 L HN 0.373 nan 8.230 nan 0.000 0.432 61 L N -1.200 120.005 121.223 -0.030 0.000 2.191 61 L HA -0.195 4.145 4.340 -0.001 0.000 0.212 61 L C 2.233 179.083 176.870 -0.033 0.000 1.103 61 L CA 1.138 55.968 54.840 -0.017 0.000 0.769 61 L CB -0.879 41.161 42.059 -0.031 0.000 0.908 61 L HN 0.293 nan 8.230 nan 0.000 0.438 62 T N -0.249 114.266 114.554 -0.064 0.000 2.904 62 T HA -0.065 4.284 4.350 -0.001 0.000 0.267 62 T C 1.861 176.510 174.700 -0.086 0.000 1.059 62 T CA 0.678 62.738 62.100 -0.067 0.000 1.137 62 T CB 0.028 68.854 68.868 -0.070 0.000 0.879 62 T HN 0.026 nan 8.240 nan 0.000 0.467 63 L N 1.890 123.013 121.223 -0.167 0.000 2.072 63 L HA 0.099 4.438 4.340 -0.001 0.000 0.205 63 L C 2.189 179.048 176.870 -0.018 0.000 1.079 63 L CA 1.325 56.022 54.840 -0.238 0.000 0.752 63 L CB -1.404 40.193 42.059 -0.770 0.000 0.906 63 L HN 0.167 nan 8.230 nan 0.000 0.436 64 N N -0.096 118.653 118.700 0.082 0.000 2.149 64 N HA -0.228 4.512 4.740 -0.001 0.000 0.188 64 N C 1.867 177.422 175.510 0.076 0.000 1.019 64 N CA 1.149 54.297 53.050 0.163 0.000 0.857 64 N CB -0.022 38.537 38.487 0.120 0.000 0.997 64 N HN 0.336 nan 8.380 nan 0.000 0.426 65 E N 0.246 120.464 120.200 0.030 0.000 2.072 65 E HA -0.005 4.345 4.350 -0.001 0.000 0.190 65 E C 1.759 178.367 176.600 0.013 0.000 0.982 65 E CA 0.617 57.025 56.400 0.014 0.000 0.803 65 E CB 0.037 29.735 29.700 -0.004 0.000 0.755 65 E HN 0.073 nan 8.360 nan 0.000 0.453 66 V N -0.009 119.909 119.914 0.007 0.000 2.500 66 V HA -0.060 4.059 4.120 -0.001 0.000 0.243 66 V C 2.071 178.181 176.094 0.026 0.000 1.039 66 V CA 1.253 63.557 62.300 0.006 0.000 1.053 66 V CB -0.198 31.618 31.823 -0.011 0.000 0.695 66 V HN 0.244 nan 8.190 nan 0.000 0.463 67 L N -0.369 120.886 121.223 0.053 0.000 2.556 67 L HA 0.547 4.887 4.340 -0.001 0.000 0.226 67 L C 1.074 178.008 176.870 0.107 0.000 1.089 67 L CA 0.678 55.573 54.840 0.092 0.000 0.864 67 L CB -0.155 41.994 42.059 0.150 0.000 1.067 67 L HN 0.492 nan 8.230 nan 0.000 0.477 68 G N -0.121 108.747 108.800 0.113 0.000 2.712 68 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.686 68 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.686 68 G C 0.397 175.359 174.900 0.103 0.000 1.321 68 G CA -0.257 44.892 45.100 0.083 0.000 0.813 68 G HN -0.001 nan 8.290 nan 0.000 0.599 69 T N 0.592 115.170 114.554 0.041 0.000 2.737 69 T HA -0.154 4.195 4.350 -0.001 0.000 0.269 69 T C 1.716 176.296 174.700 -0.200 0.000 1.040 69 T CA 1.836 63.908 62.100 -0.047 0.000 1.142 69 T CB -0.185 68.656 68.868 -0.045 0.000 0.861 69 T HN 0.580 nan 8.240 nan 0.000 0.456 70 N N 0.861 119.493 118.700 -0.113 0.000 2.327 70 N HA 0.214 4.953 4.740 -0.001 0.000 0.231 70 N C 1.239 176.698 175.510 -0.085 0.000 1.130 70 N CA 0.042 53.015 53.050 -0.128 0.000 0.845 70 N CB 0.401 38.845 38.487 -0.070 0.000 1.073 70 N HN 0.493 nan 8.380 nan 0.000 0.496 71 G N -0.407 108.364 108.800 -0.049 0.000 3.126 71 G HA2 0.127 4.087 3.960 -0.001 0.000 0.224 71 G HA3 0.127 4.087 3.960 -0.001 0.000 0.224 71 G C -0.076 174.917 174.900 0.154 0.000 1.142 71 G CA 0.091 45.234 45.100 0.072 0.000 0.759 71 G HN 0.359 nan 8.290 nan 0.000 0.550 72 Y N -2.254 118.045 120.300 -0.002 0.000 2.689 72 Y HA 0.798 5.347 4.550 -0.001 0.000 0.333 72 Y C -1.041 174.858 175.900 -0.001 0.000 1.208 72 Y CA -2.226 55.873 58.100 -0.001 0.000 1.055 72 Y CB 1.094 39.553 38.460 -0.001 0.000 1.304 72 Y HN -0.071 nan 8.280 nan 0.000 0.455 73 R N 1.264 121.844 120.500 0.133 0.000 2.574 73 R HA 0.744 5.083 4.340 -0.001 0.000 0.288 73 R C -2.224 174.168 176.300 0.153 0.000 1.004 73 R CA -0.919 55.209 56.100 0.047 0.000 0.895 73 R CB 2.293 32.600 30.300 0.012 0.000 1.191 73 R HN 0.732 nan 8.270 nan 0.000 0.444 74 V N 6.685 126.678 119.914 0.132 0.000 2.348 74 V HA 0.124 4.244 4.120 -0.001 0.000 0.270 74 V C 0.791 176.922 176.094 0.063 0.000 1.037 74 V CA -0.476 61.897 62.300 0.121 0.000 0.872 74 V CB 1.240 33.139 31.823 0.127 0.000 1.002 74 V HN 0.744 nan 8.190 nan 0.000 0.464 75 L N 2.503 123.758 121.223 0.052 0.000 2.240 75 L HA 0.287 4.627 4.340 -0.001 0.000 0.211 75 L C 0.692 177.579 176.870 0.028 0.000 1.106 75 L CA 1.239 56.099 54.840 0.033 0.000 0.793 75 L CB -0.915 41.161 42.059 0.028 0.000 0.927 75 L HN 0.725 nan 8.230 nan 0.000 0.446 76 D N -1.408 119.011 120.400 0.032 0.000 2.683 76 D HA 0.471 5.110 4.640 -0.001 0.000 0.246 76 D C -0.950 175.366 176.300 0.028 0.000 1.238 76 D CA -0.497 53.518 54.000 0.026 0.000 0.759 76 D CB 1.717 42.529 40.800 0.020 0.000 1.349 76 D HN 0.103 nan 8.370 nan 0.000 0.426 77 R N 0.163 120.678 120.500 0.025 0.000 2.664 77 R HA 0.744 5.084 4.340 -0.001 0.000 0.266 77 R C -1.817 174.497 176.300 0.022 0.000 1.046 77 R CA -0.914 55.201 56.100 0.025 0.000 0.885 77 R CB 0.802 31.120 30.300 0.031 0.000 1.254 77 R HN 0.140 nan 8.270 nan 0.000 0.465 78 V N 1.020 120.946 119.914 0.021 0.000 3.109 78 V HA 0.343 4.462 4.120 -0.001 0.000 0.317 78 V C -0.201 175.907 176.094 0.024 0.000 1.074 78 V CA -0.634 61.677 62.300 0.019 0.000 1.033 78 V CB 1.888 33.721 31.823 0.016 0.000 1.111 78 V HN 0.729 nan 8.190 nan 0.000 0.458 79 E N 1.366 121.580 120.200 0.023 0.000 2.277 79 E HA 0.273 4.622 4.350 -0.001 0.000 0.274 79 E C -0.959 175.661 176.600 0.032 0.000 1.022 79 E CA -0.561 55.856 56.400 0.029 0.000 0.853 79 E CB 0.925 30.641 29.700 0.026 0.000 1.086 79 E HN 0.559 nan 8.360 nan 0.000 0.397 80 D N -0.018 120.411 120.400 0.048 0.000 2.455 80 D HA 0.281 4.921 4.640 -0.001 0.000 0.241 80 D C 1.104 177.415 176.300 0.019 0.000 1.138 80 D CA 1.533 55.563 54.000 0.051 0.000 0.877 80 D CB 0.579 41.446 40.800 0.113 0.000 1.187 80 D HN 0.633 nan 8.370 nan 0.000 0.451 81 G N 1.292 110.090 108.800 -0.004 0.000 2.179 81 G HA2 -0.138 3.821 3.960 -0.001 0.000 0.220 81 G HA3 -0.138 3.821 3.960 -0.001 0.000 0.220 81 G C 0.430 175.325 174.900 -0.008 0.000 0.990 81 G CA 0.080 45.168 45.100 -0.020 0.000 0.646 81 G HN 0.824 nan 8.290 nan 0.000 0.517 82 A N 0.857 123.677 122.820 0.001 0.000 2.440 82 A HA 0.667 4.986 4.320 -0.001 0.000 0.251 82 A C 0.789 178.373 177.584 -0.000 0.000 1.089 82 A CA -0.066 51.973 52.037 0.003 0.000 0.779 82 A CB 0.343 19.348 19.000 0.008 0.000 1.022 82 A HN 0.301 nan 8.150 nan 0.000 0.492 83 R N 1.453 121.953 120.500 -0.000 0.000 2.389 83 R HA 0.446 4.785 4.340 -0.001 0.000 0.295 83 R C -0.939 175.362 176.300 0.001 0.000 1.075 83 R CA -0.066 56.033 56.100 -0.001 0.000 1.005 83 R CB 0.952 31.252 30.300 -0.000 0.000 0.987 83 R HN 0.470 nan 8.270 nan 0.000 0.452 84 V N 6.321 126.235 119.914 0.000 0.000 2.841 84 V HA 0.478 4.597 4.120 -0.001 0.000 0.310 84 V C -2.143 173.952 176.094 0.001 0.000 1.090 84 V CA -1.841 60.460 62.300 0.002 0.000 0.930 84 V CB 2.935 34.760 31.823 0.003 0.000 1.014 84 V HN 0.698 nan 8.190 nan 0.000 0.425 85 P HA 0.476 nan 4.420 nan 0.000 0.283 85 P C -3.027 174.274 177.300 0.001 0.000 1.278 85 P CA -2.554 60.546 63.100 0.001 0.000 0.834 85 P CB 0.948 32.648 31.700 0.001 0.000 1.150 86 P HA 0.143 nan 4.420 nan 0.000 0.267 86 P C 0.891 178.193 177.300 0.002 0.000 1.205 86 P CA 1.251 64.352 63.100 0.002 0.000 0.765 86 P CB -0.201 31.499 31.700 0.001 0.000 0.828 87 G N 1.456 110.257 108.800 0.002 0.000 2.175 87 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.244 87 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.244 87 G C 0.177 175.079 174.900 0.003 0.000 0.982 87 G CA -0.205 44.897 45.100 0.003 0.000 0.641 87 G HN 0.583 nan 8.290 nan 0.000 0.527 88 E N 0.932 121.134 120.200 0.004 0.000 2.338 88 E HA 0.649 4.998 4.350 -0.001 0.000 0.272 88 E C 0.539 177.142 176.600 0.005 0.000 1.029 88 E CA 0.421 56.824 56.400 0.004 0.000 0.872 88 E CB 0.827 30.529 29.700 0.005 0.000 1.015 88 E HN 0.955 nan 8.360 nan 0.000 0.417 89 A N 5.807 128.630 122.820 0.006 0.000 2.310 89 A HA 0.258 4.578 4.320 -0.001 0.000 0.300 89 A C 0.723 178.312 177.584 0.008 0.000 1.269 89 A CA -0.362 51.678 52.037 0.007 0.000 0.909 89 A CB -0.078 18.927 19.000 0.007 0.000 1.144 89 A HN 0.838 nan 8.150 nan 0.000 0.540 90 L N 1.766 122.994 121.223 0.008 0.000 2.313 90 L HA 0.207 4.546 4.340 -0.001 0.000 0.214 90 L C 0.896 177.773 176.870 0.012 0.000 1.119 90 L CA 0.733 55.578 54.840 0.010 0.000 0.809 90 L CB -0.253 41.812 42.059 0.009 0.000 0.933 90 L HN 0.782 nan 8.230 nan 0.000 0.449 91 M N -0.768 118.838 119.600 0.010 0.000 2.389 91 M HA 0.272 4.751 4.480 -0.001 0.000 0.291 91 M C -1.684 174.623 176.300 0.012 0.000 1.128 91 M CA -0.129 55.179 55.300 0.013 0.000 0.942 91 M CB 2.302 34.907 32.600 0.009 0.000 1.783 91 M HN -0.291 nan 8.290 nan 0.000 0.501 92 T N 5.476 120.042 114.554 0.020 0.000 2.786 92 T HA 0.706 5.056 4.350 -0.001 0.000 0.283 92 T C -0.724 173.996 174.700 0.034 0.000 0.992 92 T CA -0.460 61.653 62.100 0.021 0.000 0.954 92 T CB 0.895 69.774 68.868 0.019 0.000 0.934 92 T HN 0.514 nan 8.240 nan 0.000 0.440 93 L N 2.014 123.257 121.223 0.034 0.000 2.286 93 L HA 0.715 5.054 4.340 -0.001 0.000 0.265 93 L C 0.122 177.027 176.870 0.057 0.000 1.012 93 L CA -1.030 53.846 54.840 0.061 0.000 0.818 93 L CB 1.679 43.764 42.059 0.043 0.000 1.337 93 L HN 0.498 nan 8.230 nan 0.000 0.438 94 E N 0.468 120.719 120.200 0.085 0.000 2.244 94 E HA 0.746 5.095 4.350 -0.001 0.000 0.260 94 E C -1.679 174.979 176.600 0.097 0.000 0.884 94 E CA -0.413 56.027 56.400 0.067 0.000 0.777 94 E CB 1.969 31.700 29.700 0.052 0.000 1.197 94 E HN 0.703 nan 8.360 nan 0.000 0.416 95 A N 3.670 126.534 122.820 0.074 0.000 2.599 95 A HA 0.317 4.636 4.320 -0.001 0.000 0.290 95 A C -1.244 176.372 177.584 0.054 0.000 1.101 95 A CA -0.759 51.332 52.037 0.090 0.000 0.674 95 A CB 1.604 20.667 19.000 0.104 0.000 1.277 95 A HN 0.586 nan 8.150 nan 0.000 0.419 96 Q N 0.330 120.163 119.800 0.055 0.000 2.300 96 Q HA 0.148 4.487 4.340 -0.001 0.000 0.280 96 Q C 0.447 176.462 176.000 0.025 0.000 1.033 96 Q CA 0.839 56.663 55.803 0.035 0.000 0.903 96 Q CB 0.555 29.314 28.738 0.035 0.000 1.195 96 Q HN 0.782 nan 8.270 nan 0.000 0.386 97 T N 4.511 119.075 114.554 0.018 0.000 2.708 97 T HA -0.162 4.187 4.350 -0.001 0.000 0.266 97 T C 1.542 176.246 174.700 0.008 0.000 1.037 97 T CA 1.464 63.571 62.100 0.011 0.000 1.146 97 T CB -0.030 68.843 68.868 0.009 0.000 0.865 97 T HN 0.602 nan 8.240 nan 0.000 0.435 98 R N 0.424 120.929 120.500 0.009 0.000 2.091 98 R HA -0.061 4.279 4.340 -0.001 0.000 0.238 98 R C 2.880 179.183 176.300 0.005 0.000 1.136 98 R CA 1.373 57.477 56.100 0.007 0.000 0.959 98 R CB -0.684 29.621 30.300 0.009 0.000 0.856 98 R HN 0.474 nan 8.270 nan 0.000 0.437 99 G N 0.642 109.447 108.800 0.008 0.000 2.408 99 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.217 99 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.217 99 G C 1.417 176.311 174.900 -0.011 0.000 1.150 99 G CA 0.259 45.361 45.100 0.004 0.000 0.776 99 G HN 0.133 nan 8.290 nan 0.000 0.542 100 L N -0.348 120.868 121.223 -0.012 0.000 2.056 100 L HA -0.032 4.308 4.340 -0.001 0.000 0.207 100 L C 2.712 179.570 176.870 -0.020 0.000 1.078 100 L CA 0.340 55.165 54.840 -0.026 0.000 0.749 100 L CB -0.307 41.741 42.059 -0.019 0.000 0.901 100 L HN 0.140 nan 8.230 nan 0.000 0.433 101 L N -0.711 120.506 121.223 -0.010 0.000 2.093 101 L HA -0.141 4.198 4.340 -0.001 0.000 0.208 101 L C 2.560 179.426 176.870 -0.007 0.000 1.085 101 L CA 1.778 56.614 54.840 -0.007 0.000 0.755 101 L CB -1.339 40.719 42.059 -0.002 0.000 0.904 101 L HN 0.182 nan 8.230 nan 0.000 0.435 102 T N -0.595 113.955 114.554 -0.006 0.000 2.812 102 T HA -0.083 4.266 4.350 -0.001 0.000 0.264 102 T C 1.918 176.612 174.700 -0.011 0.000 1.042 102 T CA 1.228 63.325 62.100 -0.004 0.000 1.140 102 T CB -0.165 68.703 68.868 -0.001 0.000 0.870 102 T HN 0.379 nan 8.240 nan 0.000 0.445 103 A N 1.115 123.923 122.820 -0.021 0.000 1.968 103 A HA -0.019 4.301 4.320 -0.001 0.000 0.217 103 A C 2.057 179.622 177.584 -0.032 0.000 1.169 103 A CA 1.626 53.644 52.037 -0.032 0.000 0.638 103 A CB -0.576 18.392 19.000 -0.053 0.000 0.812 103 A HN 0.608 nan 8.150 nan 0.000 0.446 104 E N -0.176 120.007 120.200 -0.028 0.000 2.110 104 E HA -0.388 3.961 4.350 -0.001 0.000 0.225 104 E C 2.204 178.794 176.600 -0.018 0.000 1.063 104 E CA 2.215 58.601 56.400 -0.024 0.000 0.906 104 E CB -0.174 29.517 29.700 -0.016 0.000 0.795 104 E HN 0.419 nan 8.360 nan 0.000 0.479 105 R N 0.035 120.528 120.500 -0.012 0.000 2.081 105 R HA -0.087 4.252 4.340 -0.001 0.000 0.235 105 R C 2.323 178.617 176.300 -0.010 0.000 1.131 105 R CA 2.409 58.504 56.100 -0.008 0.000 0.960 105 R CB -1.050 29.248 30.300 -0.003 0.000 0.856 105 R HN 0.264 nan 8.270 nan 0.000 0.436 106 T N 1.416 115.962 114.554 -0.014 0.000 2.708 106 T HA -0.177 4.173 4.350 -0.001 0.000 0.266 106 T C 1.706 176.394 174.700 -0.021 0.000 1.037 106 T CA 1.840 63.929 62.100 -0.018 0.000 1.146 106 T CB -0.276 68.579 68.868 -0.020 0.000 0.865 106 T HN 0.516 nan 8.240 nan 0.000 0.435 107 M N 0.055 119.639 119.600 -0.027 0.000 2.254 107 M HA 0.044 4.523 4.480 -0.001 0.000 0.265 107 M C 1.788 178.079 176.300 -0.015 0.000 1.066 107 M CA 1.482 56.764 55.300 -0.030 0.000 1.123 107 M CB -0.313 32.257 32.600 -0.050 0.000 1.388 107 M HN 0.086 nan 8.290 nan 0.000 0.425 108 L N 1.706 122.923 121.223 -0.011 0.000 2.179 108 L HA -0.018 4.321 4.340 -0.001 0.000 0.208 108 L C 2.035 178.912 176.870 0.013 0.000 1.096 108 L CA 1.471 56.311 54.840 -0.000 0.000 0.779 108 L CB -1.294 40.764 42.059 -0.002 0.000 0.922 108 L HN 0.388 nan 8.230 nan 0.000 0.443 109 N N -0.893 117.812 118.700 0.009 0.000 2.188 109 N HA -0.126 4.613 4.740 -0.001 0.000 0.184 109 N C 1.733 177.266 175.510 0.038 0.000 1.018 109 N CA 0.826 53.887 53.050 0.017 0.000 0.858 109 N CB -0.181 38.303 38.487 -0.004 0.000 0.989 109 N HN 0.119 nan 8.380 nan 0.000 0.426 110 L N 0.695 121.932 121.223 0.025 0.000 2.007 110 L HA -0.025 4.315 4.340 -0.001 0.000 0.205 110 L C 2.242 179.159 176.870 0.078 0.000 1.073 110 L CA 1.021 55.888 54.840 0.046 0.000 0.744 110 L CB -1.212 40.853 42.059 0.011 0.000 0.898 110 L HN -0.056 nan 8.230 nan 0.000 0.435 111 V N 0.093 120.034 119.914 0.045 0.000 2.392 111 V HA -0.218 3.901 4.120 -0.001 0.000 0.249 111 V C 2.612 178.735 176.094 0.048 0.000 1.059 111 V CA 1.708 64.033 62.300 0.043 0.000 1.051 111 V CB -1.377 30.459 31.823 0.022 0.000 0.658 111 V HN 0.582 nan 8.190 nan 0.000 0.455 112 G N -1.118 107.713 108.800 0.053 0.000 2.402 112 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.216 112 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.216 112 G C 1.421 176.362 174.900 0.067 0.000 1.162 112 G CA 1.172 46.302 45.100 0.050 0.000 0.777 112 G HN 0.630 nan 8.290 nan 0.000 0.539 113 H N 0.681 119.754 119.070 0.004 0.000 2.270 113 H HA 0.077 4.633 4.556 -0.001 0.000 0.299 113 H C 2.590 177.921 175.328 0.005 0.000 1.077 113 H CA 1.577 57.628 56.048 0.004 0.000 1.294 113 H CB -0.353 29.410 29.762 0.002 0.000 1.371 113 H HN 0.219 nan 8.280 nan 0.000 0.491 114 L N -0.553 120.686 121.223 0.028 0.000 2.079 114 L HA -0.170 4.170 4.340 -0.001 0.000 0.210 114 L C 2.516 179.351 176.870 -0.058 0.000 1.081 114 L CA 1.416 56.241 54.840 -0.025 0.000 0.752 114 L CB -0.485 41.624 42.059 0.084 0.000 0.896 114 L HN 0.266 nan 8.230 nan 0.000 0.433 115 S N 0.080 115.764 115.700 -0.027 0.000 2.406 115 S HA -0.059 4.410 4.470 -0.001 0.000 0.228 115 S C 2.056 176.625 174.600 -0.052 0.000 1.020 115 S CA 0.992 59.174 58.200 -0.029 0.000 0.965 115 S CB -0.324 62.872 63.200 -0.006 0.000 0.798 115 S HN 0.601 nan 8.310 nan 0.000 0.488 116 G N 1.692 110.447 108.800 -0.075 0.000 2.422 116 G HA2 -0.118 3.842 3.960 -0.001 0.000 0.218 116 G HA3 -0.118 3.842 3.960 -0.001 0.000 0.218 116 G C 1.304 176.141 174.900 -0.105 0.000 1.146 116 G CA 0.495 45.547 45.100 -0.080 0.000 0.769 116 G HN 0.477 nan 8.290 nan 0.000 0.547 117 I N 1.127 121.595 120.570 -0.170 0.000 2.252 117 I HA -0.111 4.059 4.170 -0.001 0.000 0.245 117 I C 3.245 179.302 176.117 -0.101 0.000 1.102 117 I CA 0.926 62.130 61.300 -0.161 0.000 1.385 117 I CB -0.185 37.689 38.000 -0.211 0.000 1.064 117 I HN 0.241 nan 8.210 nan 0.000 0.414 118 A N 0.226 122.989 122.820 -0.095 0.000 1.969 118 A HA -0.159 4.160 4.320 -0.001 0.000 0.218 118 A C 2.344 179.905 177.584 -0.038 0.000 1.169 118 A CA 2.151 54.141 52.037 -0.079 0.000 0.635 118 A CB -0.883 18.063 19.000 -0.089 0.000 0.810 118 A HN 0.365 nan 8.150 nan 0.000 0.445 119 T N 0.076 114.613 114.554 -0.028 0.000 2.812 119 T HA 0.060 4.410 4.350 -0.001 0.000 0.264 119 T C 2.270 176.987 174.700 0.029 0.000 1.042 119 T CA 1.385 63.483 62.100 -0.003 0.000 1.140 119 T CB -0.372 68.492 68.868 -0.008 0.000 0.870 119 T HN 0.565 nan 8.240 nan 0.000 0.445 120 A N 1.388 124.232 122.820 0.040 0.000 1.902 120 A HA -0.113 4.206 4.320 -0.001 0.000 0.217 120 A C 2.545 180.272 177.584 0.239 0.000 1.181 120 A CA 2.043 54.158 52.037 0.131 0.000 0.623 120 A CB -1.321 17.746 19.000 0.112 0.000 0.818 120 A HN 0.453 nan 8.150 nan 0.000 0.443 121 T N 0.509 115.126 114.554 0.105 0.000 2.699 121 T HA -0.126 4.223 4.350 -0.001 0.000 0.268 121 T C 2.164 176.951 174.700 0.146 0.000 1.036 121 T CA 1.803 63.954 62.100 0.084 0.000 1.147 121 T CB -0.484 68.370 68.868 -0.023 0.000 0.862 121 T HN 0.618 nan 8.240 nan 0.000 0.446 122 A N 1.160 124.031 122.820 0.086 0.000 1.972 122 A HA 0.185 4.504 4.320 -0.001 0.000 0.219 122 A C 2.602 180.232 177.584 0.076 0.000 1.169 122 A CA 1.749 53.825 52.037 0.064 0.000 0.635 122 A CB -0.933 18.082 19.000 0.026 0.000 0.810 122 A HN 0.520 nan 8.150 nan 0.000 0.446 123 A N -1.177 121.697 122.820 0.090 0.000 1.873 123 A HA -0.096 4.224 4.320 -0.001 0.000 0.215 123 A C 1.928 179.504 177.584 -0.013 0.000 1.186 123 A CA 1.339 53.381 52.037 0.009 0.000 0.616 123 A CB -0.842 18.138 19.000 -0.033 0.000 0.823 123 A HN 0.705 nan 8.150 nan 0.000 0.442 124 W N -0.144 121.144 121.300 -0.019 0.000 2.355 124 W HA -0.134 4.525 4.660 -0.001 0.000 0.309 124 W C 2.362 178.878 176.519 -0.004 0.000 1.206 124 W CA 1.579 58.916 57.345 -0.012 0.000 1.284 124 W CB -0.870 28.578 29.460 -0.020 0.000 1.145 124 W HN 0.114 nan 8.180 nan 0.000 0.502 125 V N 0.493 120.546 119.914 0.230 0.000 2.332 125 V HA -0.314 3.805 4.120 -0.001 0.000 0.248 125 V C 1.817 177.956 176.094 0.075 0.000 1.055 125 V CA 2.251 64.628 62.300 0.128 0.000 1.038 125 V CB -0.842 31.034 31.823 0.088 0.000 0.651 125 V HN 0.099 nan 8.190 nan 0.000 0.450 126 D N 0.180 120.608 120.400 0.048 0.000 2.144 126 D HA -0.079 4.560 4.640 -0.001 0.000 0.200 126 D C 2.250 178.551 176.300 0.001 0.000 0.978 126 D CA 1.491 55.500 54.000 0.015 0.000 0.833 126 D CB -0.320 40.478 40.800 -0.003 0.000 0.961 126 D HN 0.433 nan 8.370 nan 0.000 0.470 127 A N 0.726 123.536 122.820 -0.017 0.000 1.908 127 A HA -0.156 4.163 4.320 -0.001 0.000 0.218 127 A C 2.127 179.713 177.584 0.004 0.000 1.181 127 A CA 1.917 53.927 52.037 -0.045 0.000 0.627 127 A CB -0.570 18.348 19.000 -0.137 0.000 0.818 127 A HN 0.255 nan 8.150 nan 0.000 0.445 128 V N -2.189 117.753 119.914 0.047 0.000 3.421 128 V HA 0.309 4.428 4.120 -0.001 0.000 0.316 128 V C 0.641 176.761 176.094 0.043 0.000 1.347 128 V CA 0.026 62.362 62.300 0.061 0.000 1.183 128 V CB -1.344 30.542 31.823 0.104 0.000 1.092 128 V HN 0.478 nan 8.190 nan 0.000 0.433 129 R N 1.161 121.679 120.500 0.029 0.000 2.679 129 R HA 0.451 4.791 4.340 -0.001 0.000 0.268 129 R C 1.290 177.599 176.300 0.016 0.000 1.044 129 R CA 1.216 57.328 56.100 0.021 0.000 1.105 129 R CB 0.214 30.523 30.300 0.014 0.000 0.989 129 R HN 0.948 nan 8.270 nan 0.000 0.447 130 G N 1.531 110.338 108.800 0.012 0.000 2.147 130 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.244 130 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.244 130 G C -0.076 174.829 174.900 0.009 0.000 1.005 130 G CA 0.471 45.576 45.100 0.008 0.000 0.713 130 G HN 0.712 nan 8.290 nan 0.000 0.515 131 T N -1.420 113.140 114.554 0.011 0.000 2.865 131 T HA 0.572 4.921 4.350 -0.001 0.000 0.294 131 T C 1.239 175.939 174.700 -0.001 0.000 1.119 131 T CA -0.069 62.037 62.100 0.009 0.000 1.007 131 T CB 1.384 70.266 68.868 0.024 0.000 1.225 131 T HN 0.359 nan 8.240 nan 0.000 0.515 132 K N 0.299 120.690 120.400 -0.016 0.000 2.393 132 K HA 0.539 4.858 4.320 -0.001 0.000 0.193 132 K C 0.768 177.330 176.600 -0.065 0.000 1.026 132 K CA -0.196 56.067 56.287 -0.041 0.000 1.064 132 K CB 0.312 32.776 32.500 -0.059 0.000 0.833 132 K HN 0.451 nan 8.250 nan 0.000 0.521 133 A N 1.930 124.727 122.820 -0.038 0.000 2.498 133 A HA 0.213 4.532 4.320 -0.001 0.000 0.239 133 A C -0.714 176.882 177.584 0.020 0.000 1.068 133 A CA -0.023 51.994 52.037 -0.033 0.000 0.766 133 A CB 0.203 19.223 19.000 0.033 0.000 1.003 133 A HN 0.336 nan 8.150 nan 0.000 0.497 134 K N 1.074 121.517 120.400 0.071 0.000 2.267 134 K HA 0.589 4.909 4.320 -0.001 0.000 0.246 134 K C -0.746 175.976 176.600 0.204 0.000 0.954 134 K CA -0.520 55.867 56.287 0.167 0.000 0.824 134 K CB 1.658 34.319 32.500 0.268 0.000 1.167 134 K HN 0.503 nan 8.250 nan 0.000 0.431 135 I N 2.827 123.469 120.570 0.120 0.000 2.331 135 I HA 0.337 4.507 4.170 -0.001 0.000 0.292 135 I C 0.163 176.266 176.117 -0.023 0.000 0.998 135 I CA -0.334 60.993 61.300 0.044 0.000 1.267 135 I CB 0.780 38.802 38.000 0.036 0.000 1.386 135 I HN 0.464 nan 8.210 nan 0.000 0.476 136 R N 3.740 124.192 120.500 -0.080 0.000 2.854 136 R HA 0.454 4.793 4.340 -0.001 0.000 0.271 136 R C -0.794 175.431 176.300 -0.125 0.000 0.996 136 R CA -0.828 55.204 56.100 -0.112 0.000 0.961 136 R CB 2.171 32.368 30.300 -0.172 0.000 1.182 136 R HN 0.598 nan 8.270 nan 0.000 0.479 137 D N -0.472 119.878 120.400 -0.083 0.000 2.539 137 D HA 0.395 5.034 4.640 -0.001 0.000 0.280 137 D C 0.286 176.549 176.300 -0.062 0.000 1.208 137 D CA -0.343 53.598 54.000 -0.099 0.000 1.088 137 D CB 0.427 41.176 40.800 -0.084 0.000 1.149 137 D HN 0.547 nan 8.370 nan 0.000 0.596 138 T N -4.732 109.772 114.554 -0.085 0.000 2.618 138 T HA 0.465 4.814 4.350 -0.001 0.000 0.286 138 T C 0.264 174.921 174.700 -0.071 0.000 1.027 138 T CA -1.013 61.017 62.100 -0.117 0.000 1.063 138 T CB 1.178 69.984 68.868 -0.104 0.000 1.440 138 T HN 0.284 nan 8.240 nan 0.000 0.505 139 R N 0.200 120.655 120.500 -0.076 0.000 2.388 139 R HA 0.210 4.550 4.340 -0.001 0.000 0.247 139 R C 0.136 176.436 176.300 0.001 0.000 0.931 139 R CA -0.096 55.986 56.100 -0.029 0.000 1.082 139 R CB 0.104 30.379 30.300 -0.041 0.000 1.135 139 R HN 0.428 nan 8.270 nan 0.000 0.525 140 K N 1.969 122.378 120.400 0.016 0.000 2.518 140 K HA 0.060 4.379 4.320 -0.001 0.000 0.244 140 K C -0.044 176.606 176.600 0.084 0.000 1.232 140 K CA 0.074 56.401 56.287 0.067 0.000 1.189 140 K CB 0.484 33.080 32.500 0.161 0.000 1.737 140 K HN 0.074 nan 8.250 nan 0.000 0.333 141 T N -2.141 112.447 114.554 0.058 0.000 2.942 141 T HA 0.416 4.765 4.350 -0.001 0.000 0.289 141 T C -0.029 174.706 174.700 0.060 0.000 1.044 141 T CA -1.136 61.002 62.100 0.063 0.000 1.023 141 T CB 1.356 70.256 68.868 0.054 0.000 1.123 141 T HN -0.054 nan 8.240 nan 0.000 0.512 142 L N 2.720 123.980 121.223 0.061 0.000 2.350 142 L HA 0.425 4.764 4.340 -0.001 0.000 0.275 142 L C -1.954 174.928 176.870 0.020 0.000 1.099 142 L CA -2.388 52.472 54.840 0.032 0.000 0.808 142 L CB 0.413 42.477 42.059 0.008 0.000 1.149 142 L HN 0.602 nan 8.230 nan 0.000 0.442 143 P HA 0.109 nan 4.420 nan 0.000 0.261 143 P C 0.712 178.014 177.300 0.003 0.000 1.203 143 P CA 0.620 63.728 63.100 0.015 0.000 0.767 143 P CB 0.758 32.464 31.700 0.011 0.000 0.785 144 G N 2.998 111.804 108.800 0.011 0.000 2.213 144 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.236 144 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.236 144 G C 0.477 175.356 174.900 -0.034 0.000 0.991 144 G CA 0.055 45.151 45.100 -0.007 0.000 0.629 144 G HN 0.492 nan 8.290 nan 0.000 0.517 145 L N 0.161 121.369 121.223 -0.025 0.000 2.858 145 L HA 0.377 4.716 4.340 -0.001 0.000 0.251 145 L C 2.279 179.136 176.870 -0.021 0.000 1.149 145 L CA 0.351 55.171 54.840 -0.034 0.000 0.955 145 L CB 0.173 42.219 42.059 -0.021 0.000 1.289 145 L HN 0.249 nan 8.230 nan 0.000 0.542 146 R N 1.716 122.215 120.500 -0.001 0.000 2.094 146 R HA -0.232 4.108 4.340 -0.001 0.000 0.239 146 R C 2.269 178.557 176.300 -0.020 0.000 1.137 146 R CA 2.064 58.184 56.100 0.034 0.000 0.943 146 R CB -0.192 30.177 30.300 0.116 0.000 0.850 146 R HN 0.326 nan 8.270 nan 0.000 0.433 147 A N 0.897 123.582 122.820 -0.224 0.000 1.940 147 A HA -0.135 4.184 4.320 -0.001 0.000 0.219 147 A C 2.243 179.706 177.584 -0.200 0.000 1.176 147 A CA 1.494 53.270 52.037 -0.434 0.000 0.631 147 A CB -0.497 17.684 19.000 -1.366 0.000 0.814 147 A HN 0.394 nan 8.150 nan 0.000 0.446 148 L N -1.220 119.914 121.223 -0.149 0.000 2.044 148 L HA -0.191 4.148 4.340 -0.001 0.000 0.205 148 L C 2.880 179.804 176.870 0.089 0.000 1.075 148 L CA 1.335 56.169 54.840 -0.010 0.000 0.747 148 L CB -0.690 41.353 42.059 -0.027 0.000 0.903 148 L HN 0.466 nan 8.230 nan 0.000 0.435 149 Q N 0.010 119.845 119.800 0.059 0.000 2.124 149 Q HA -0.249 4.090 4.340 -0.001 0.000 0.202 149 Q C 2.144 178.154 176.000 0.016 0.000 0.977 149 Q CA 1.410 57.242 55.803 0.049 0.000 0.850 149 Q CB -0.032 28.746 28.738 0.066 0.000 0.901 149 Q HN 0.228 nan 8.270 nan 0.000 0.429 150 K N 0.110 120.533 120.400 0.039 0.000 2.062 150 K HA -0.162 4.158 4.320 -0.001 0.000 0.205 150 K C 1.770 178.393 176.600 0.039 0.000 1.051 150 K CA 0.945 57.257 56.287 0.042 0.000 0.941 150 K CB -0.320 32.236 32.500 0.093 0.000 0.719 150 K HN 0.220 nan 8.250 nan 0.000 0.440 151 Y N 0.434 120.714 120.300 -0.034 0.000 2.145 151 Y HA -0.181 4.368 4.550 -0.001 0.000 0.286 151 Y C 1.864 177.746 175.900 -0.030 0.000 1.145 151 Y CA 1.694 59.774 58.100 -0.033 0.000 1.148 151 Y CB -0.709 37.713 38.460 -0.063 0.000 0.981 151 Y HN 0.053 nan 8.280 nan 0.000 0.507 152 A N 0.223 122.911 122.820 -0.221 0.000 1.933 152 A HA -0.169 4.151 4.320 -0.001 0.000 0.218 152 A C 2.412 179.856 177.584 -0.234 0.000 1.175 152 A CA 2.315 54.186 52.037 -0.277 0.000 0.628 152 A CB -1.680 17.259 19.000 -0.101 0.000 0.814 152 A HN 0.701 nan 8.150 nan 0.000 0.444 153 V N -1.439 118.379 119.914 -0.160 0.000 2.515 153 V HA -0.157 3.962 4.120 -0.001 0.000 0.250 153 V C 2.166 178.179 176.094 -0.136 0.000 1.058 153 V CA 2.193 64.414 62.300 -0.132 0.000 1.064 153 V CB -0.802 30.954 31.823 -0.111 0.000 0.675 153 V HN 0.536 nan 8.190 nan 0.000 0.461 154 R N 0.066 120.467 120.500 -0.165 0.000 2.081 154 R HA -0.108 4.231 4.340 -0.001 0.000 0.235 154 R C 2.427 178.619 176.300 -0.181 0.000 1.131 154 R CA 2.092 58.104 56.100 -0.147 0.000 0.960 154 R CB -0.656 29.564 30.300 -0.134 0.000 0.856 154 R HN 0.648 nan 8.270 nan 0.000 0.436 155 T N -0.840 113.531 114.554 -0.305 0.000 2.833 155 T HA -0.097 4.253 4.350 -0.001 0.000 0.269 155 T C 1.609 176.225 174.700 -0.140 0.000 1.054 155 T CA 1.369 63.311 62.100 -0.264 0.000 1.135 155 T CB -0.207 68.429 68.868 -0.387 0.000 0.869 155 T HN 0.484 nan 8.240 nan 0.000 0.466 156 G N -0.159 108.568 108.800 -0.122 0.000 2.813 156 G HA2 0.364 4.323 3.960 -0.001 0.000 0.209 156 G HA3 0.364 4.323 3.960 -0.001 0.000 0.209 156 G C 1.117 175.996 174.900 -0.035 0.000 1.150 156 G CA 0.491 45.553 45.100 -0.063 0.000 0.785 156 G HN 0.769 nan 8.290 nan 0.000 0.535 157 G N -1.658 107.115 108.800 -0.045 0.000 2.192 157 G HA2 0.046 4.006 3.960 -0.001 0.000 0.193 157 G HA3 0.046 4.006 3.960 -0.001 0.000 0.193 157 G C 0.680 175.575 174.900 -0.007 0.000 0.999 157 G CA 0.126 45.215 45.100 -0.017 0.000 0.659 157 G HN 0.928 nan 8.290 nan 0.000 0.503 158 G N -0.912 107.872 108.800 -0.027 0.000 2.557 158 G HA2 0.708 4.667 3.960 -0.001 0.000 0.292 158 G HA3 0.708 4.667 3.960 -0.001 0.000 0.292 158 G C 0.049 174.933 174.900 -0.028 0.000 1.237 158 G CA 0.163 45.248 45.100 -0.025 0.000 0.978 158 G HN 1.570 nan 8.290 nan 0.000 0.498 159 V N -0.400 119.497 119.914 -0.030 0.000 2.540 159 V HA 0.502 4.622 4.120 -0.001 0.000 0.302 159 V C -0.584 175.466 176.094 -0.074 0.000 1.035 159 V CA -1.423 60.853 62.300 -0.039 0.000 0.873 159 V CB 1.420 33.235 31.823 -0.013 0.000 0.992 159 V HN 0.603 nan 8.190 nan 0.000 0.428 160 N N 3.492 122.162 118.700 -0.049 0.000 2.441 160 N HA 0.210 4.949 4.740 -0.001 0.000 0.251 160 N C -0.172 175.304 175.510 -0.056 0.000 1.242 160 N CA 0.315 53.348 53.050 -0.027 0.000 0.898 160 N CB 0.472 38.971 38.487 0.020 0.000 1.100 160 N HN 1.018 nan 8.380 nan 0.000 0.443 161 H N -0.075 118.935 119.070 -0.101 0.000 3.188 161 H HA 0.328 4.883 4.556 -0.001 0.000 0.204 161 H C 0.283 175.571 175.328 -0.066 0.000 1.565 161 H CA -0.845 55.131 56.048 -0.121 0.000 1.695 161 H CB 0.842 30.529 29.762 -0.125 0.000 1.392 161 H HN 0.508 nan 8.280 nan 0.000 0.965 162 R N 0.717 121.415 120.500 0.332 0.000 2.594 162 R HA 0.114 4.453 4.340 -0.001 0.000 0.272 162 R C 0.036 176.383 176.300 0.078 0.000 1.074 162 R CA -0.137 56.048 56.100 0.142 0.000 1.105 162 R CB 0.430 30.807 30.300 0.128 0.000 1.008 162 R HN 0.520 nan 8.270 nan 0.000 0.472 163 L N 0.739 121.999 121.223 0.060 0.000 2.529 163 L HA 0.295 4.634 4.340 -0.001 0.000 0.223 163 L C 1.032 177.932 176.870 0.050 0.000 1.113 163 L CA 0.525 55.415 54.840 0.083 0.000 0.861 163 L CB 0.012 42.128 42.059 0.096 0.000 1.012 163 L HN 0.989 nan 8.230 nan 0.000 0.461 164 G N -1.641 107.165 108.800 0.011 0.000 2.706 164 G HA2 0.356 4.315 3.960 -0.001 0.000 0.307 164 G HA3 0.356 4.315 3.960 -0.001 0.000 0.307 164 G C -0.466 174.428 174.900 -0.010 0.000 1.307 164 G CA -0.568 44.530 45.100 -0.003 0.000 0.790 164 G HN -0.297 nan 8.290 nan 0.000 0.503 165 L N 0.566 121.781 121.223 -0.012 0.000 2.179 165 L HA 0.260 4.599 4.340 -0.001 0.000 0.208 165 L C 2.596 179.453 176.870 -0.021 0.000 1.096 165 L CA 2.314 57.148 54.840 -0.010 0.000 0.779 165 L CB -0.562 41.496 42.059 -0.003 0.000 0.922 165 L HN 0.695 nan 8.230 nan 0.000 0.443 166 G N -2.324 106.458 108.800 -0.030 0.000 3.233 166 G HA2 -0.094 3.865 3.960 -0.001 0.000 0.234 166 G HA3 -0.094 3.865 3.960 -0.001 0.000 0.234 166 G C 1.077 175.954 174.900 -0.039 0.000 1.137 166 G CA 0.169 45.248 45.100 -0.036 0.000 0.763 166 G HN 0.258 nan 8.290 nan 0.000 0.549 167 D N 1.019 121.398 120.400 -0.035 0.000 2.117 167 D HA 0.219 4.858 4.640 -0.001 0.000 0.198 167 D C 1.200 177.488 176.300 -0.021 0.000 0.982 167 D CA 1.441 55.421 54.000 -0.033 0.000 0.828 167 D CB 0.190 40.976 40.800 -0.023 0.000 0.967 167 D HN 0.341 nan 8.370 nan 0.000 0.464 168 A N -1.403 121.410 122.820 -0.010 0.000 2.601 168 A HA 0.720 5.040 4.320 -0.001 0.000 0.291 168 A C -1.366 176.212 177.584 -0.009 0.000 1.075 168 A CA -0.242 51.792 52.037 -0.004 0.000 0.671 168 A CB 0.980 19.991 19.000 0.019 0.000 1.277 168 A HN 0.174 nan 8.150 nan 0.000 0.417 169 A N 0.213 123.024 122.820 -0.015 0.000 2.310 169 A HA 0.751 5.070 4.320 -0.001 0.000 0.299 169 A C -0.667 176.909 177.584 -0.014 0.000 1.147 169 A CA -0.309 51.707 52.037 -0.035 0.000 0.818 169 A CB 0.540 19.509 19.000 -0.050 0.000 1.096 169 A HN 1.526 nan 8.150 nan 0.000 0.495 170 L N 3.590 124.798 121.223 -0.024 0.000 2.568 170 L HA 0.411 4.750 4.340 -0.001 0.000 0.262 170 L C -1.337 175.550 176.870 0.029 0.000 0.980 170 L CA -0.457 54.390 54.840 0.012 0.000 0.882 170 L CB 0.955 43.021 42.059 0.012 0.000 1.198 170 L HN 0.710 nan 8.230 nan 0.000 0.425 171 I N 4.616 125.204 120.570 0.029 0.000 2.421 171 I HA 0.140 4.309 4.170 -0.001 0.000 0.291 171 I C 0.277 176.497 176.117 0.172 0.000 1.089 171 I CA 0.149 61.502 61.300 0.089 0.000 1.354 171 I CB 0.467 38.486 38.000 0.032 0.000 1.413 171 I HN 0.512 nan 8.210 nan 0.000 0.513 172 K N 4.076 124.680 120.400 0.339 0.000 2.240 172 K HA 0.189 4.508 4.320 -0.001 0.000 0.237 172 K C 0.806 177.428 176.600 0.036 0.000 1.027 172 K CA -0.695 55.661 56.287 0.116 0.000 0.937 172 K CB 0.766 33.279 32.500 0.023 0.000 1.171 172 K HN 0.544 nan 8.250 nan 0.000 0.479 173 D N 0.194 120.585 120.400 -0.014 0.000 2.149 173 D HA -0.224 4.415 4.640 -0.001 0.000 0.198 173 D C 0.848 177.115 176.300 -0.054 0.000 0.990 173 D CA 1.548 55.538 54.000 -0.018 0.000 0.839 173 D CB -0.339 40.451 40.800 -0.015 0.000 0.948 173 D HN 0.324 nan 8.370 nan 0.000 0.460 174 N N -0.056 118.558 118.700 -0.144 0.000 2.396 174 N HA -0.105 4.635 4.740 -0.001 0.000 0.180 174 N C 1.563 176.960 175.510 -0.189 0.000 1.028 174 N CA 0.702 53.642 53.050 -0.183 0.000 0.893 174 N CB -0.207 38.136 38.487 -0.239 0.000 0.967 174 N HN 0.449 nan 8.380 nan 0.000 0.440 175 H N 0.033 119.102 119.070 -0.002 0.000 2.355 175 H HA 0.118 4.673 4.556 -0.001 0.000 0.303 175 H C 2.196 177.524 175.328 0.001 0.000 1.061 175 H CA 0.535 56.582 56.048 -0.002 0.000 1.368 175 H CB -0.352 29.408 29.762 -0.003 0.000 1.412 175 H HN -0.072 nan 8.280 nan 0.000 0.523 176 V N 1.573 121.562 119.914 0.125 0.000 2.332 176 V HA -0.283 3.836 4.120 -0.001 0.000 0.248 176 V C 2.817 178.938 176.094 0.044 0.000 1.055 176 V CA 1.680 64.023 62.300 0.072 0.000 1.038 176 V CB -1.066 30.790 31.823 0.055 0.000 0.651 176 V HN 0.464 nan 8.190 nan 0.000 0.450 177 A N -0.052 122.782 122.820 0.024 0.000 1.865 177 A HA -0.195 4.124 4.320 -0.001 0.000 0.217 177 A C 2.429 180.023 177.584 0.018 0.000 1.191 177 A CA 2.455 54.499 52.037 0.011 0.000 0.623 177 A CB -0.901 18.094 19.000 -0.008 0.000 0.826 177 A HN 0.603 nan 8.150 nan 0.000 0.444 178 A N -0.567 122.269 122.820 0.025 0.000 1.898 178 A HA 0.243 4.562 4.320 -0.001 0.000 0.216 178 A C 2.366 179.973 177.584 0.038 0.000 1.181 178 A CA 1.922 53.979 52.037 0.033 0.000 0.620 178 A CB -0.822 18.208 19.000 0.049 0.000 0.819 178 A HN 1.137 nan 8.150 nan 0.000 0.442 179 A N -2.146 120.703 122.820 0.049 0.000 2.208 179 A HA 0.396 4.715 4.320 -0.001 0.000 0.209 179 A C 2.016 179.617 177.584 0.028 0.000 1.161 179 A CA 1.263 53.323 52.037 0.038 0.000 0.782 179 A CB -0.856 18.169 19.000 0.043 0.000 0.816 179 A HN 1.834 nan 8.150 nan 0.000 0.477 180 G N -1.332 107.484 108.800 0.027 0.000 2.284 180 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.261 180 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.261 180 G C 0.408 175.322 174.900 0.022 0.000 0.997 180 G CA 1.030 46.143 45.100 0.022 0.000 0.621 180 G HN 1.972 nan 8.290 nan 0.000 0.534 181 S N -1.719 113.997 115.700 0.026 0.000 2.542 181 S HA 0.540 5.009 4.470 -0.001 0.000 0.276 181 S C 1.297 175.914 174.600 0.029 0.000 1.148 181 S CA 0.411 58.627 58.200 0.026 0.000 0.886 181 S CB 1.405 64.618 63.200 0.021 0.000 1.109 181 S HN 1.624 nan 8.310 nan 0.000 0.458 182 V N 3.031 122.964 119.914 0.031 0.000 2.332 182 V HA -0.040 4.079 4.120 -0.001 0.000 0.248 182 V C 2.052 178.161 176.094 0.025 0.000 1.055 182 V CA 1.991 64.310 62.300 0.033 0.000 1.038 182 V CB -1.562 30.282 31.823 0.035 0.000 0.651 182 V HN 0.711 nan 8.190 nan 0.000 0.450 183 V N 0.851 120.778 119.914 0.022 0.000 2.427 183 V HA -0.194 3.925 4.120 -0.001 0.000 0.248 183 V C 2.546 178.648 176.094 0.013 0.000 1.051 183 V CA 2.296 64.606 62.300 0.017 0.000 1.048 183 V CB -0.917 30.915 31.823 0.016 0.000 0.666 183 V HN 0.501 nan 8.190 nan 0.000 0.456 184 D N 0.746 121.155 120.400 0.015 0.000 2.084 184 D HA -0.131 4.508 4.640 -0.001 0.000 0.194 184 D C 2.298 178.604 176.300 0.009 0.000 0.990 184 D CA 1.809 55.816 54.000 0.012 0.000 0.826 184 D CB -0.487 40.322 40.800 0.014 0.000 0.971 184 D HN 0.401 nan 8.370 nan 0.000 0.453 185 A N 1.172 124.001 122.820 0.015 0.000 1.892 185 A HA -0.181 4.138 4.320 -0.001 0.000 0.218 185 A C 2.354 179.935 177.584 -0.005 0.000 1.188 185 A CA 1.178 53.221 52.037 0.010 0.000 0.631 185 A CB -0.990 18.028 19.000 0.030 0.000 0.822 185 A HN 0.283 nan 8.150 nan 0.000 0.447 186 L N -1.092 120.131 121.223 0.001 0.000 2.012 186 L HA -0.226 4.113 4.340 -0.001 0.000 0.210 186 L C 2.853 179.718 176.870 -0.008 0.000 1.073 186 L CA 1.510 56.347 54.840 -0.005 0.000 0.748 186 L CB -0.329 41.732 42.059 0.003 0.000 0.891 186 L HN 0.340 nan 8.230 nan 0.000 0.431 187 R N -0.089 120.409 120.500 -0.003 0.000 2.091 187 R HA -0.150 4.190 4.340 -0.001 0.000 0.238 187 R C 2.178 178.473 176.300 -0.009 0.000 1.136 187 R CA 1.459 57.556 56.100 -0.004 0.000 0.959 187 R CB -1.162 29.138 30.300 -0.000 0.000 0.856 187 R HN 0.475 nan 8.270 nan 0.000 0.437 188 A N 0.760 123.574 122.820 -0.010 0.000 1.865 188 A HA -0.139 4.180 4.320 -0.001 0.000 0.217 188 A C 2.531 180.100 177.584 -0.025 0.000 1.191 188 A CA 1.941 53.969 52.037 -0.015 0.000 0.623 188 A CB -0.773 18.218 19.000 -0.014 0.000 0.826 188 A HN 0.115 nan 8.150 nan 0.000 0.444 189 V N 0.211 120.104 119.914 -0.034 0.000 2.407 189 V HA -0.233 3.886 4.120 -0.001 0.000 0.248 189 V C 2.709 178.784 176.094 -0.032 0.000 1.055 189 V CA 1.995 64.268 62.300 -0.045 0.000 1.049 189 V CB -0.841 30.945 31.823 -0.061 0.000 0.662 189 V HN 0.443 nan 8.190 nan 0.000 0.455 190 R N 0.594 121.080 120.500 -0.023 0.000 2.120 190 R HA -0.104 4.236 4.340 -0.001 0.000 0.234 190 R C 2.014 178.305 176.300 -0.016 0.000 1.123 190 R CA 1.299 57.389 56.100 -0.017 0.000 0.975 190 R CB -0.866 29.427 30.300 -0.011 0.000 0.866 190 R HN 0.567 nan 8.270 nan 0.000 0.446 191 N N 0.537 119.228 118.700 -0.015 0.000 2.250 191 N HA -0.053 4.686 4.740 -0.001 0.000 0.181 191 N C 1.598 177.099 175.510 -0.016 0.000 1.017 191 N CA 1.373 54.415 53.050 -0.013 0.000 0.866 191 N CB -0.263 38.218 38.487 -0.011 0.000 0.985 191 N HN 0.172 nan 8.380 nan 0.000 0.429 192 A N -0.005 122.803 122.820 -0.021 0.000 1.930 192 A HA 0.434 4.753 4.320 -0.001 0.000 0.215 192 A C 1.082 178.651 177.584 -0.024 0.000 1.176 192 A CA 1.236 53.259 52.037 -0.023 0.000 0.632 192 A CB -0.045 18.937 19.000 -0.029 0.000 0.819 192 A HN 0.242 nan 8.150 nan 0.000 0.445 193 A N -0.505 122.299 122.820 -0.027 0.000 3.216 193 A HA 0.561 4.881 4.320 -0.001 0.000 0.321 193 A C -1.634 175.936 177.584 -0.022 0.000 1.042 193 A CA -0.734 51.287 52.037 -0.026 0.000 0.838 193 A CB 0.434 19.415 19.000 -0.032 0.000 1.136 193 A HN 0.190 nan 8.150 nan 0.000 0.483 194 P HA -0.163 nan 4.420 nan 0.000 0.222 194 P C 0.284 177.575 177.300 -0.014 0.000 1.147 194 P CA 1.583 64.674 63.100 -0.015 0.000 0.790 194 P CB 0.151 31.843 31.700 -0.012 0.000 0.780 195 D N -1.603 118.787 120.400 -0.016 0.000 2.339 195 D HA 0.057 4.696 4.640 -0.001 0.000 0.217 195 D C 0.562 176.852 176.300 -0.017 0.000 1.050 195 D CA -0.158 53.833 54.000 -0.015 0.000 0.856 195 D CB -0.634 40.157 40.800 -0.016 0.000 0.922 195 D HN 0.109 nan 8.370 nan 0.000 0.518 196 L N 1.151 122.363 121.223 -0.019 0.000 2.307 196 L HA 0.443 4.783 4.340 -0.001 0.000 0.282 196 L C -2.347 174.512 176.870 -0.018 0.000 1.051 196 L CA -2.327 52.501 54.840 -0.021 0.000 0.804 196 L CB 1.096 43.139 42.059 -0.025 0.000 1.197 196 L HN -0.239 nan 8.230 nan 0.000 0.431 197 P HA 0.082 nan 4.420 nan 0.000 0.268 197 P C -1.181 176.113 177.300 -0.010 0.000 1.204 197 P CA -0.195 62.897 63.100 -0.013 0.000 0.768 197 P CB 0.495 32.185 31.700 -0.017 0.000 0.842 198 C N 3.679 122.975 119.300 -0.006 0.000 2.396 198 C HA 0.442 4.901 4.460 -0.001 0.000 0.321 198 C C -0.644 174.350 174.990 0.006 0.000 1.233 198 C CA -0.223 58.793 59.018 -0.004 0.000 1.440 198 C CB -0.044 27.690 27.740 -0.010 0.000 2.110 198 C HN 0.591 nan 8.230 nan 0.000 0.473 199 E N 2.852 123.062 120.200 0.016 0.000 2.222 199 E HA 0.608 4.957 4.350 -0.001 0.000 0.267 199 E C -1.159 175.454 176.600 0.023 0.000 0.884 199 E CA -0.437 55.980 56.400 0.029 0.000 0.764 199 E CB 2.272 32.013 29.700 0.068 0.000 1.169 199 E HN 0.483 nan 8.360 nan 0.000 0.413 200 V N 2.200 122.124 119.914 0.018 0.000 2.604 200 V HA 0.332 4.451 4.120 -0.001 0.000 0.305 200 V C -1.039 175.062 176.094 0.012 0.000 1.043 200 V CA -0.569 61.742 62.300 0.018 0.000 0.888 200 V CB 1.787 33.620 31.823 0.016 0.000 0.995 200 V HN 0.785 nan 8.190 nan 0.000 0.429 201 E N 5.010 125.221 120.200 0.020 0.000 2.146 201 E HA 0.575 4.925 4.350 -0.001 0.000 0.282 201 E C -0.909 175.701 176.600 0.017 0.000 0.989 201 E CA -0.585 55.819 56.400 0.007 0.000 0.799 201 E CB 1.712 31.422 29.700 0.017 0.000 1.088 201 E HN 0.760 nan 8.360 nan 0.000 0.397 202 V N 1.759 121.674 119.914 0.001 0.000 2.667 202 V HA 0.424 4.543 4.120 -0.001 0.000 0.308 202 V C -0.148 176.032 176.094 0.144 0.000 1.048 202 V CA -0.619 61.718 62.300 0.062 0.000 0.928 202 V CB 1.908 33.774 31.823 0.072 0.000 1.004 202 V HN 0.671 nan 8.190 nan 0.000 0.444 203 D N 1.757 122.274 120.400 0.196 0.000 2.379 203 D HA 0.208 4.847 4.640 -0.001 0.000 0.208 203 D C 0.754 177.206 176.300 0.252 0.000 1.065 203 D CA 1.104 55.249 54.000 0.242 0.000 0.848 203 D CB 0.930 41.798 40.800 0.114 0.000 0.949 203 D HN 0.891 nan 8.370 nan 0.000 0.509 204 S N -1.371 114.472 115.700 0.238 0.000 2.625 204 S HA 0.366 4.835 4.470 -0.001 0.000 0.271 204 S C 0.604 175.275 174.600 0.118 0.000 1.161 204 S CA -0.725 57.484 58.200 0.015 0.000 0.820 204 S CB 1.085 64.278 63.200 -0.012 0.000 1.137 204 S HN -0.084 nan 8.310 nan 0.000 0.470 205 L N 0.708 121.897 121.223 -0.057 0.000 2.201 205 L HA -0.050 4.289 4.340 -0.001 0.000 0.212 205 L C 2.322 179.234 176.870 0.070 0.000 1.105 205 L CA 1.336 56.202 54.840 0.044 0.000 0.775 205 L CB -0.535 41.501 42.059 -0.037 0.000 0.913 205 L HN 0.725 nan 8.230 nan 0.000 0.440 206 E N 0.002 120.229 120.200 0.045 0.000 2.031 206 E HA -0.237 4.112 4.350 -0.001 0.000 0.193 206 E C 2.203 178.837 176.600 0.057 0.000 0.994 206 E CA 1.221 57.648 56.400 0.045 0.000 0.800 206 E CB -0.208 29.511 29.700 0.033 0.000 0.752 206 E HN 0.440 nan 8.360 nan 0.000 0.447 207 Q N -0.139 119.703 119.800 0.070 0.000 2.170 207 Q HA -0.130 4.209 4.340 -0.001 0.000 0.203 207 Q C 2.234 178.279 176.000 0.075 0.000 0.976 207 Q CA 0.911 56.756 55.803 0.070 0.000 0.858 207 Q CB -0.182 28.604 28.738 0.080 0.000 0.907 207 Q HN 0.198 nan 8.270 nan 0.000 0.433 208 L N 1.155 122.442 121.223 0.106 0.000 2.046 208 L HA -0.206 4.133 4.340 -0.001 0.000 0.208 208 L C 1.475 178.385 176.870 0.066 0.000 1.077 208 L CA 1.890 56.788 54.840 0.096 0.000 0.747 208 L CB -0.300 41.847 42.059 0.148 0.000 0.896 208 L HN 0.078 nan 8.230 nan 0.000 0.432 209 D N -0.079 120.359 120.400 0.064 0.000 2.144 209 D HA -0.130 4.510 4.640 -0.001 0.000 0.200 209 D C 2.194 178.517 176.300 0.039 0.000 0.978 209 D CA 1.427 55.456 54.000 0.048 0.000 0.833 209 D CB -0.141 40.687 40.800 0.046 0.000 0.961 209 D HN 0.533 nan 8.370 nan 0.000 0.470 210 A N 0.647 123.491 122.820 0.039 0.000 1.969 210 A HA -0.103 4.216 4.320 -0.001 0.000 0.218 210 A C 2.343 179.943 177.584 0.028 0.000 1.169 210 A CA 1.742 53.798 52.037 0.032 0.000 0.635 210 A CB -0.400 18.620 19.000 0.033 0.000 0.810 210 A HN 0.251 nan 8.150 nan 0.000 0.445 211 V N -3.353 116.579 119.914 0.030 0.000 3.471 211 V HA 0.147 4.267 4.120 -0.001 0.000 0.258 211 V C 2.039 178.145 176.094 0.020 0.000 1.192 211 V CA 0.711 63.025 62.300 0.023 0.000 1.116 211 V CB -0.629 31.208 31.823 0.023 0.000 0.792 211 V HN 0.368 nan 8.190 nan 0.000 0.459 212 L N 0.960 122.197 121.223 0.023 0.000 2.012 212 L HA -0.044 4.295 4.340 -0.001 0.000 0.210 212 L C 0.478 177.358 176.870 0.016 0.000 1.073 212 L CA 2.363 57.215 54.840 0.019 0.000 0.748 212 L CB -1.607 40.466 42.059 0.024 0.000 0.891 212 L HN 0.362 nan 8.230 nan 0.000 0.431 213 P HA -0.172 nan 4.420 nan 0.000 0.220 213 P C 0.926 178.233 177.300 0.011 0.000 1.148 213 P CA 1.228 64.336 63.100 0.014 0.000 0.803 213 P CB -0.042 31.667 31.700 0.015 0.000 0.782 214 E N 0.515 120.722 120.200 0.012 0.000 2.338 214 E HA -0.074 4.276 4.350 -0.001 0.000 0.197 214 E C 0.430 177.035 176.600 0.007 0.000 1.007 214 E CA 0.280 56.686 56.400 0.009 0.000 0.849 214 E CB -0.547 29.159 29.700 0.009 0.000 0.774 214 E HN 0.359 nan 8.360 nan 0.000 0.506 215 K N 1.072 121.477 120.400 0.008 0.000 3.974 215 K HA -0.142 4.178 4.320 -0.001 0.000 0.280 215 K C -2.331 174.273 176.600 0.006 0.000 0.949 215 K CA 0.269 56.560 56.287 0.007 0.000 0.817 215 K CB -1.242 31.261 32.500 0.006 0.000 1.535 215 K HN 0.243 nan 8.250 nan 0.000 0.444 216 P HA 0.100 nan 4.420 nan 0.000 0.276 216 P C 0.402 177.707 177.300 0.007 0.000 1.261 216 P CA -0.151 62.952 63.100 0.005 0.000 0.800 216 P CB 0.790 32.494 31.700 0.006 0.000 1.066 217 E N -0.479 119.725 120.200 0.007 0.000 2.077 217 E HA -0.003 4.346 4.350 -0.001 0.000 0.193 217 E C 0.318 176.929 176.600 0.019 0.000 0.989 217 E CA 1.339 57.745 56.400 0.010 0.000 0.800 217 E CB -0.241 29.463 29.700 0.006 0.000 0.746 217 E HN 0.242 nan 8.360 nan 0.000 0.452 218 L N -0.534 120.701 121.223 0.020 0.000 2.434 218 L HA 0.462 4.801 4.340 -0.001 0.000 0.260 218 L C -1.473 175.408 176.870 0.019 0.000 0.983 218 L CA -0.393 54.465 54.840 0.031 0.000 0.820 218 L CB 1.950 44.029 42.059 0.034 0.000 1.361 218 L HN -0.106 nan 8.230 nan 0.000 0.410 219 I N 3.719 124.296 120.570 0.011 0.000 2.465 219 I HA 0.409 4.578 4.170 -0.001 0.000 0.291 219 I C -0.998 175.097 176.117 -0.036 0.000 1.014 219 I CA -0.675 60.616 61.300 -0.016 0.000 1.093 219 I CB 2.046 40.028 38.000 -0.031 0.000 1.267 219 I HN 0.391 nan 8.210 nan 0.000 0.431 220 L N 7.328 128.522 121.223 -0.048 0.000 2.265 220 L HA 0.485 4.824 4.340 -0.001 0.000 0.289 220 L C -0.854 175.904 176.870 -0.186 0.000 1.033 220 L CA -0.491 54.306 54.840 -0.072 0.000 0.814 220 L CB 0.684 42.730 42.059 -0.022 0.000 1.203 220 L HN 0.510 nan 8.230 nan 0.000 0.423 221 L N 4.788 125.821 121.223 -0.316 0.000 2.295 221 L HA 0.285 4.625 4.340 -0.001 0.000 0.288 221 L C -0.402 176.226 176.870 -0.403 0.000 1.079 221 L CA -0.307 54.099 54.840 -0.723 0.000 0.830 221 L CB 0.575 42.036 42.059 -0.995 0.000 1.200 221 L HN 0.579 nan 8.230 nan 0.000 0.438 222 D N 4.564 124.844 120.400 -0.200 0.000 2.347 222 D HA 0.117 4.756 4.640 -0.001 0.000 0.235 222 D C 0.238 176.666 176.300 0.213 0.000 1.149 222 D CA -0.028 53.984 54.000 0.021 0.000 0.850 222 D CB 0.405 41.224 40.800 0.033 0.000 1.061 222 D HN 0.427 nan 8.370 nan 0.000 0.487 223 N N 3.171 121.970 118.700 0.164 0.000 2.727 223 N HA -0.218 4.521 4.740 -0.001 0.000 0.251 223 N C -1.025 174.674 175.510 0.315 0.000 1.040 223 N CA 0.505 53.669 53.050 0.190 0.000 0.712 223 N CB -1.043 37.519 38.487 0.124 0.000 0.912 223 N HN 0.301 nan 8.380 nan 0.000 0.545 224 F N 0.963 120.933 119.950 0.035 0.000 2.385 224 F HA 0.543 5.069 4.527 -0.001 0.000 0.336 224 F C 1.263 177.091 175.800 0.047 0.000 1.100 224 F CA -1.048 56.941 58.000 -0.018 0.000 1.116 224 F CB 0.910 39.892 39.000 -0.030 0.000 1.166 224 F HN 0.155 nan 8.300 nan 0.000 0.511 225 A N 2.749 125.530 122.820 -0.066 0.000 2.346 225 A HA 0.377 4.696 4.320 -0.001 0.000 0.252 225 A C 1.118 178.596 177.584 -0.177 0.000 1.089 225 A CA -0.442 51.549 52.037 -0.077 0.000 0.797 225 A CB 0.195 19.086 19.000 -0.182 0.000 1.047 225 A HN 0.682 nan 8.150 nan 0.000 0.494 226 V N 1.262 121.024 119.914 -0.252 0.000 2.392 226 V HA -0.259 3.860 4.120 -0.001 0.000 0.249 226 V C 2.248 178.279 176.094 -0.106 0.000 1.059 226 V CA 2.336 64.413 62.300 -0.372 0.000 1.051 226 V CB -1.243 30.349 31.823 -0.385 0.000 0.658 226 V HN 1.064 nan 8.190 nan 0.000 0.455 227 W N 0.683 121.939 121.300 -0.072 0.000 2.402 227 W HA -0.156 4.503 4.660 -0.000 0.000 0.286 227 W C 1.816 178.335 176.519 0.000 0.000 1.221 227 W CA 1.086 58.409 57.345 -0.036 0.000 1.257 227 W CB -0.889 28.548 29.460 -0.037 0.000 1.120 227 W HN 0.278 nan 8.180 nan 0.000 0.551 228 Q N 0.714 120.005 119.800 -0.847 0.000 2.230 228 Q HA -0.086 4.253 4.340 -0.001 0.000 0.202 228 Q C 2.302 178.265 176.000 -0.060 0.000 0.963 228 Q CA 2.248 57.580 55.803 -0.785 0.000 0.866 228 Q CB -0.249 27.776 28.738 -1.188 0.000 0.931 228 Q HN 0.187 nan 8.270 nan 0.000 0.452 229 T N 0.593 115.177 114.554 0.051 0.000 2.777 229 T HA -0.182 4.168 4.350 -0.001 0.000 0.266 229 T C 1.717 176.467 174.700 0.083 0.000 1.040 229 T CA 1.348 63.538 62.100 0.150 0.000 1.141 229 T CB -0.111 68.836 68.868 0.132 0.000 0.868 229 T HN 0.169 nan 8.240 nan 0.000 0.444 230 Q N 1.188 121.022 119.800 0.056 0.000 2.050 230 Q HA -0.092 4.247 4.340 -0.001 0.000 0.202 230 Q C 2.293 178.344 176.000 0.085 0.000 0.980 230 Q CA 1.953 57.797 55.803 0.068 0.000 0.840 230 Q CB -0.902 27.886 28.738 0.084 0.000 0.898 230 Q HN 0.433 nan 8.270 nan 0.000 0.424 231 T N 0.530 115.149 114.554 0.108 0.000 2.708 231 T HA -0.158 4.191 4.350 -0.001 0.000 0.266 231 T C 1.750 176.506 174.700 0.093 0.000 1.037 231 T CA 1.491 63.660 62.100 0.115 0.000 1.146 231 T CB -0.745 68.204 68.868 0.136 0.000 0.865 231 T HN 0.482 nan 8.240 nan 0.000 0.435 232 A N 1.126 124.010 122.820 0.107 0.000 1.873 232 A HA -0.111 4.208 4.320 -0.001 0.000 0.218 232 A C 2.600 180.220 177.584 0.060 0.000 1.193 232 A CA 1.773 53.873 52.037 0.105 0.000 0.629 232 A CB -1.186 17.894 19.000 0.133 0.000 0.826 232 A HN 0.360 nan 8.150 nan 0.000 0.447 233 V N -0.305 119.640 119.914 0.051 0.000 2.490 233 V HA -0.314 3.806 4.120 -0.001 0.000 0.250 233 V C 2.621 178.735 176.094 0.033 0.000 1.061 233 V CA 2.291 64.611 62.300 0.032 0.000 1.064 233 V CB -0.881 30.960 31.823 0.029 0.000 0.670 233 V HN 0.644 nan 8.190 nan 0.000 0.461 234 Q N -0.588 119.239 119.800 0.045 0.000 2.079 234 Q HA -0.138 4.201 4.340 -0.001 0.000 0.200 234 Q C 2.544 178.568 176.000 0.039 0.000 0.974 234 Q CA 1.410 57.238 55.803 0.042 0.000 0.840 234 Q CB -0.120 28.649 28.738 0.051 0.000 0.898 234 Q HN 0.579 nan 8.270 nan 0.000 0.430 235 R N 0.132 120.660 120.500 0.047 0.000 2.066 235 R HA -0.068 4.271 4.340 -0.001 0.000 0.232 235 R C 2.405 178.725 176.300 0.032 0.000 1.131 235 R CA 0.891 57.017 56.100 0.043 0.000 0.955 235 R CB -0.281 30.051 30.300 0.053 0.000 0.851 235 R HN 0.098 nan 8.270 nan 0.000 0.432 236 R N 1.592 122.109 120.500 0.029 0.000 2.094 236 R HA -0.186 4.154 4.340 -0.001 0.000 0.239 236 R C 1.228 177.536 176.300 0.013 0.000 1.137 236 R CA 2.099 58.210 56.100 0.018 0.000 0.943 236 R CB -0.650 29.657 30.300 0.011 0.000 0.850 236 R HN 0.159 nan 8.270 nan 0.000 0.433 237 D N -0.035 120.373 120.400 0.013 0.000 2.158 237 D HA -0.132 4.507 4.640 -0.001 0.000 0.197 237 D C 1.898 178.204 176.300 0.011 0.000 0.995 237 D CA 1.983 55.989 54.000 0.009 0.000 0.846 237 D CB -0.075 40.731 40.800 0.010 0.000 0.941 237 D HN 0.464 nan 8.370 nan 0.000 0.456 238 S N -0.429 115.281 115.700 0.016 0.000 2.421 238 S HA 0.059 4.528 4.470 -0.001 0.000 0.224 238 S C 1.847 176.456 174.600 0.014 0.000 1.035 238 S CA 0.067 58.276 58.200 0.015 0.000 0.953 238 S CB 0.177 63.388 63.200 0.019 0.000 0.810 238 S HN 0.144 nan 8.310 nan 0.000 0.497 239 R N 1.191 121.700 120.500 0.016 0.000 2.175 239 R HA 0.469 4.808 4.340 -0.001 0.000 0.202 239 R C 0.413 176.721 176.300 0.013 0.000 1.018 239 R CA 0.788 56.898 56.100 0.016 0.000 1.029 239 R CB 0.192 30.504 30.300 0.019 0.000 0.959 239 R HN 0.420 nan 8.270 nan 0.000 0.480 240 A N 1.000 123.827 122.820 0.011 0.000 3.307 240 A HA 0.345 4.665 4.320 -0.001 0.000 0.289 240 A C -2.346 175.242 177.584 0.005 0.000 1.138 240 A CA -1.012 51.029 52.037 0.008 0.000 0.860 240 A CB 0.774 19.780 19.000 0.009 0.000 1.318 240 A HN -0.090 nan 8.150 nan 0.000 0.551 241 P HA -0.185 nan 4.420 nan 0.000 0.220 241 P C 1.591 178.888 177.300 -0.004 0.000 1.144 241 P CA 2.293 65.392 63.100 -0.001 0.000 0.800 241 P CB 0.114 31.814 31.700 -0.000 0.000 0.772 242 T N -5.167 109.386 114.554 -0.002 0.000 3.081 242 T HA 0.089 4.438 4.350 -0.001 0.000 0.255 242 T C 0.711 175.410 174.700 -0.001 0.000 1.113 242 T CA -0.022 62.076 62.100 -0.002 0.000 1.082 242 T CB -0.673 68.195 68.868 -0.000 0.000 0.939 242 T HN -0.186 nan 8.240 nan 0.000 0.506 243 V N 3.148 123.062 119.914 0.001 0.000 2.455 243 V HA 0.318 4.438 4.120 -0.001 0.000 0.273 243 V C 0.393 176.487 176.094 -0.000 0.000 1.045 243 V CA -0.341 61.961 62.300 0.003 0.000 0.976 243 V CB 0.460 32.286 31.823 0.005 0.000 0.993 243 V HN 0.499 nan 8.190 nan 0.000 0.475 244 M N 5.383 124.989 119.600 0.010 0.000 2.288 244 M HA 0.441 4.920 4.480 -0.001 0.000 0.334 244 M C -0.929 175.383 176.300 0.019 0.000 1.150 244 M CA -0.500 54.805 55.300 0.007 0.000 1.118 244 M CB 1.150 33.777 32.600 0.045 0.000 1.501 244 M HN 0.309 nan 8.290 nan 0.000 0.462 245 L N 1.949 123.174 121.223 0.003 0.000 2.346 245 L HA 0.477 4.816 4.340 -0.001 0.000 0.276 245 L C -0.536 176.361 176.870 0.045 0.000 1.006 245 L CA -0.214 54.627 54.840 0.000 0.000 0.817 245 L CB 1.772 43.816 42.059 -0.026 0.000 1.272 245 L HN 0.667 nan 8.230 nan 0.000 0.421 246 E N 1.504 121.731 120.200 0.044 0.000 2.260 246 E HA 0.517 4.867 4.350 -0.001 0.000 0.266 246 E C -1.358 175.241 176.600 -0.002 0.000 0.887 246 E CA -0.387 56.069 56.400 0.092 0.000 0.777 246 E CB 1.372 31.156 29.700 0.140 0.000 1.205 246 E HN 0.592 nan 8.360 nan 0.000 0.414 247 S N 2.278 117.981 115.700 0.004 0.000 2.562 247 S HA 0.524 4.993 4.470 -0.001 0.000 0.275 247 S C -0.622 173.935 174.600 -0.072 0.000 1.281 247 S CA -0.558 57.612 58.200 -0.051 0.000 1.045 247 S CB 1.501 64.694 63.200 -0.013 0.000 0.962 247 S HN 0.449 nan 8.310 nan 0.000 0.503 248 S N 0.564 116.208 115.700 -0.094 0.000 2.535 248 S HA 0.709 5.178 4.470 -0.001 0.000 0.272 248 S C 0.137 174.696 174.600 -0.068 0.000 1.149 248 S CA 0.268 58.416 58.200 -0.086 0.000 0.888 248 S CB 0.956 64.118 63.200 -0.063 0.000 1.110 248 S HN 1.249 nan 8.310 nan 0.000 0.463 249 G N 2.978 111.741 108.800 -0.061 0.000 1.649 249 G HA2 0.053 4.012 3.960 -0.001 0.000 0.099 249 G HA3 0.053 4.012 3.960 -0.001 0.000 0.099 249 G C 0.605 175.497 174.900 -0.014 0.000 1.449 249 G CA 0.167 45.256 45.100 -0.019 0.000 1.238 249 G HN 1.602 nan 8.290 nan 0.000 0.398 250 G N 0.830 109.622 108.800 -0.014 0.000 3.574 250 G HA2 0.506 4.466 3.960 -0.001 0.000 0.262 250 G HA3 0.506 4.466 3.960 -0.001 0.000 0.262 250 G C -0.342 174.534 174.900 -0.039 0.000 1.231 250 G CA 0.010 45.120 45.100 0.016 0.000 1.608 250 G HN 0.405 nan 8.290 nan 0.000 0.628 251 L N 2.078 123.271 121.223 -0.049 0.000 2.264 251 L HA 0.518 4.858 4.340 -0.001 0.000 0.289 251 L C 0.576 177.583 176.870 0.229 0.000 1.044 251 L CA -0.494 54.352 54.840 0.010 0.000 0.807 251 L CB 1.478 43.535 42.059 -0.004 0.000 1.192 251 L HN 0.246 nan 8.230 nan 0.000 0.425 252 S N 2.443 118.265 115.700 0.203 0.000 2.599 252 S HA 0.440 4.909 4.470 -0.001 0.000 0.294 252 S C 0.570 175.090 174.600 -0.134 0.000 1.094 252 S CA -0.764 57.522 58.200 0.143 0.000 0.931 252 S CB 1.349 64.590 63.200 0.069 0.000 1.093 252 S HN 0.442 nan 8.310 nan 0.000 0.488 253 L N 1.444 122.411 121.223 -0.427 0.000 2.265 253 L HA -0.034 4.306 4.340 -0.001 0.000 0.215 253 L C 2.381 178.998 176.870 -0.421 0.000 1.117 253 L CA 1.798 56.106 54.840 -0.887 0.000 0.782 253 L CB -0.912 40.665 42.059 -0.804 0.000 0.914 253 L HN 0.790 nan 8.230 nan 0.000 0.441 254 Q N -1.190 118.489 119.800 -0.202 0.000 2.230 254 Q HA -0.059 4.280 4.340 -0.001 0.000 0.202 254 Q C 1.870 177.847 176.000 -0.038 0.000 0.963 254 Q CA 1.655 57.398 55.803 -0.100 0.000 0.866 254 Q CB -1.066 27.647 28.738 -0.042 0.000 0.931 254 Q HN 0.689 nan 8.270 nan 0.000 0.452 255 T N -3.014 111.547 114.554 0.011 0.000 3.040 255 T HA 0.475 4.825 4.350 -0.001 0.000 0.250 255 T C 1.871 176.697 174.700 0.210 0.000 1.058 255 T CA 0.391 62.579 62.100 0.146 0.000 0.988 255 T CB 0.148 69.192 68.868 0.293 0.000 0.993 255 T HN 0.195 nan 8.240 nan 0.000 0.519 256 A N 2.367 125.221 122.820 0.058 0.000 1.896 256 A HA 0.029 4.348 4.320 -0.001 0.000 0.220 256 A C 2.763 180.443 177.584 0.160 0.000 1.206 256 A CA 2.337 54.442 52.037 0.113 0.000 0.647 256 A CB -1.525 17.427 19.000 -0.080 0.000 0.828 256 A HN 0.798 nan 8.150 nan 0.000 0.455 257 A N -1.593 121.273 122.820 0.077 0.000 1.969 257 A HA -0.033 4.287 4.320 -0.001 0.000 0.218 257 A C 2.258 179.896 177.584 0.090 0.000 1.169 257 A CA 2.208 54.288 52.037 0.073 0.000 0.635 257 A CB -1.179 17.836 19.000 0.026 0.000 0.810 257 A HN 0.490 nan 8.150 nan 0.000 0.445 258 T N -1.303 113.310 114.554 0.098 0.000 2.788 258 T HA -0.144 4.206 4.350 -0.001 0.000 0.268 258 T C 1.681 176.395 174.700 0.024 0.000 1.044 258 T CA 1.751 63.876 62.100 0.042 0.000 1.139 258 T CB -0.410 68.465 68.868 0.011 0.000 0.867 258 T HN 0.577 nan 8.240 nan 0.000 0.454 259 Y N 1.223 121.557 120.300 0.057 0.000 2.220 259 Y HA 0.162 4.712 4.550 -0.001 0.000 0.291 259 Y C 2.720 178.651 175.900 0.053 0.000 1.129 259 Y CA 0.567 58.705 58.100 0.063 0.000 1.161 259 Y CB -0.615 37.894 38.460 0.083 0.000 0.997 259 Y HN 0.178 nan 8.280 nan 0.000 0.522 260 A N 0.216 123.166 122.820 0.217 0.000 1.902 260 A HA -0.222 4.097 4.320 -0.001 0.000 0.217 260 A C 1.986 179.616 177.584 0.077 0.000 1.181 260 A CA 1.838 53.953 52.037 0.130 0.000 0.623 260 A CB -0.633 18.435 19.000 0.113 0.000 0.818 260 A HN 0.509 nan 8.150 nan 0.000 0.443 261 E N -0.506 119.732 120.200 0.064 0.000 2.267 261 E HA -0.158 4.191 4.350 -0.001 0.000 0.197 261 E C 2.031 178.647 176.600 0.027 0.000 0.998 261 E CA 1.462 57.883 56.400 0.035 0.000 0.830 261 E CB -0.327 29.387 29.700 0.023 0.000 0.751 261 E HN 0.877 nan 8.360 nan 0.000 0.491 262 T N -3.019 111.555 114.554 0.033 0.000 3.051 262 T HA 0.009 4.358 4.350 -0.001 0.000 0.269 262 T C 1.556 176.272 174.700 0.028 0.000 1.127 262 T CA 0.821 62.937 62.100 0.028 0.000 1.107 262 T CB 0.149 69.035 68.868 0.029 0.000 0.898 262 T HN 0.297 nan 8.240 nan 0.000 0.517 263 G N 0.681 109.497 108.800 0.025 0.000 2.163 263 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.213 263 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.213 263 G C 0.160 175.055 174.900 -0.007 0.000 0.991 263 G CA -0.033 45.071 45.100 0.007 0.000 0.653 263 G HN 1.420 nan 8.290 nan 0.000 0.518 264 V N -1.695 118.226 119.914 0.011 0.000 3.139 264 V HA 0.394 4.513 4.120 -0.001 0.000 0.307 264 V C 1.221 177.273 176.094 -0.070 0.000 1.095 264 V CA 0.798 63.093 62.300 -0.008 0.000 1.160 264 V CB 0.902 32.748 31.823 0.038 0.000 1.003 264 V HN 0.153 nan 8.190 nan 0.000 0.489 265 D N 0.590 120.898 120.400 -0.154 0.000 2.213 265 D HA 0.097 4.736 4.640 -0.001 0.000 0.205 265 D C -0.239 175.727 176.300 -0.556 0.000 0.961 265 D CA 1.668 55.423 54.000 -0.409 0.000 0.853 265 D CB 0.235 40.699 40.800 -0.561 0.000 0.967 265 D HN 0.696 nan 8.370 nan 0.000 0.496 266 Y N -0.793 119.501 120.300 -0.011 0.000 2.597 266 Y HA 0.452 5.002 4.550 -0.001 0.000 0.340 266 Y C -0.819 175.075 175.900 -0.010 0.000 1.097 266 Y CA -1.022 57.068 58.100 -0.017 0.000 1.037 266 Y CB 1.483 39.916 38.460 -0.045 0.000 1.305 266 Y HN -0.323 nan 8.280 nan 0.000 0.463 267 L N 1.960 123.288 121.223 0.175 0.000 2.372 267 L HA 0.790 5.129 4.340 -0.001 0.000 0.274 267 L C -0.548 176.309 176.870 -0.022 0.000 0.988 267 L CA -0.688 54.190 54.840 0.062 0.000 0.833 267 L CB 1.770 43.884 42.059 0.093 0.000 1.236 267 L HN 0.761 nan 8.230 nan 0.000 0.410 268 A N 4.274 127.059 122.820 -0.059 0.000 2.280 268 A HA 0.709 5.028 4.320 -0.001 0.000 0.320 268 A C -0.657 176.803 177.584 -0.205 0.000 1.366 268 A CA -0.455 51.523 52.037 -0.100 0.000 0.938 268 A CB 0.387 19.373 19.000 -0.022 0.000 1.157 268 A HN 0.386 nan 8.150 nan 0.000 0.536 269 V N 3.649 123.357 119.914 -0.343 0.000 2.328 269 V HA 0.375 4.494 4.120 -0.001 0.000 0.278 269 V C 1.469 177.333 176.094 -0.384 0.000 1.021 269 V CA 0.322 62.322 62.300 -0.499 0.000 0.838 269 V CB 0.872 32.058 31.823 -1.061 0.000 0.999 269 V HN 1.010 nan 8.190 nan 0.000 0.447 270 G N 3.661 112.306 108.800 -0.259 0.000 2.402 270 G HA2 -0.156 3.804 3.960 -0.001 0.000 0.216 270 G HA3 -0.156 3.804 3.960 -0.001 0.000 0.216 270 G C 1.617 176.123 174.900 -0.656 0.000 1.162 270 G CA 1.001 45.968 45.100 -0.222 0.000 0.777 270 G HN 0.863 nan 8.290 nan 0.000 0.539 271 A N 0.499 122.884 122.820 -0.725 0.000 2.042 271 A HA -0.066 4.253 4.320 -0.001 0.000 0.222 271 A C 2.281 179.582 177.584 -0.472 0.000 1.167 271 A CA 1.480 53.073 52.037 -0.741 0.000 0.649 271 A CB -0.377 18.498 19.000 -0.210 0.000 0.809 271 A HN 0.312 nan 8.150 nan 0.000 0.457 272 L N -0.170 120.800 121.223 -0.421 0.000 2.127 272 L HA -0.141 4.199 4.340 -0.001 0.000 0.211 272 L C 2.617 179.351 176.870 -0.226 0.000 1.089 272 L CA 2.512 57.171 54.840 -0.301 0.000 0.757 272 L CB -0.803 41.053 42.059 -0.339 0.000 0.899 272 L HN 0.721 nan 8.230 nan 0.000 0.434 273 T N -6.219 108.193 114.554 -0.237 0.000 2.958 273 T HA 0.046 4.395 4.350 -0.001 0.000 0.256 273 T C 1.404 176.102 174.700 -0.004 0.000 0.983 273 T CA 0.417 62.455 62.100 -0.103 0.000 0.924 273 T CB -0.233 68.603 68.868 -0.053 0.000 1.136 273 T HN 0.459 nan 8.240 nan 0.000 0.506 274 H N 0.509 119.576 119.070 -0.005 0.000 2.622 274 H HA 0.572 5.127 4.556 -0.001 0.000 0.269 274 H C 0.172 175.517 175.328 0.027 0.000 0.977 274 H CA -0.519 55.538 56.048 0.015 0.000 1.179 274 H CB 0.188 29.949 29.762 -0.001 0.000 1.458 274 H HN 0.208 nan 8.280 nan 0.000 0.531 275 S N 1.241 116.992 115.700 0.085 0.000 2.359 275 S HA 0.275 4.744 4.470 -0.001 0.000 0.148 275 S C -0.674 173.951 174.600 0.042 0.000 1.610 275 S CA -0.370 57.911 58.200 0.136 0.000 1.274 275 S CB 0.675 63.985 63.200 0.183 0.000 1.380 275 S HN 0.438 nan 8.310 nan 0.000 0.380 276 V N 1.186 121.125 119.914 0.042 0.000 2.567 276 V HA 0.632 4.752 4.120 -0.001 0.000 0.289 276 V C -0.042 176.066 176.094 0.024 0.000 1.049 276 V CA -0.718 61.576 62.300 -0.010 0.000 0.969 276 V CB 1.430 33.174 31.823 -0.132 0.000 0.995 276 V HN 0.599 nan 8.190 nan 0.000 0.471 277 R N 4.365 124.870 120.500 0.007 0.000 2.255 277 R HA 0.551 4.891 4.340 -0.001 0.000 0.326 277 R C -0.701 175.605 176.300 0.009 0.000 0.986 277 R CA -0.561 55.552 56.100 0.021 0.000 0.847 277 R CB 1.699 32.012 30.300 0.021 0.000 1.111 277 R HN 0.844 nan 8.270 nan 0.000 0.452 278 V N 5.614 125.547 119.914 0.031 0.000 2.763 278 V HA -0.005 4.114 4.120 -0.001 0.000 0.306 278 V C -0.158 175.945 176.094 0.015 0.000 1.059 278 V CA -0.041 62.278 62.300 0.031 0.000 1.138 278 V CB 0.865 32.720 31.823 0.053 0.000 0.940 278 V HN 0.605 nan 8.190 nan 0.000 0.489 279 L N 5.788 127.016 121.223 0.008 0.000 2.290 279 L HA 0.416 4.755 4.340 -0.001 0.000 0.284 279 L C -0.055 176.822 176.870 0.012 0.000 1.078 279 L CA 0.065 54.908 54.840 0.005 0.000 0.815 279 L CB 1.029 43.088 42.059 -0.000 0.000 1.162 279 L HN 0.759 nan 8.230 nan 0.000 0.435 280 D N 5.572 125.978 120.400 0.010 0.000 2.339 280 D HA 0.300 4.939 4.640 -0.001 0.000 0.256 280 D C -0.659 175.646 176.300 0.008 0.000 1.214 280 D CA 0.385 54.391 54.000 0.011 0.000 0.877 280 D CB 0.158 40.964 40.800 0.009 0.000 1.111 280 D HN 0.428 nan 8.370 nan 0.000 0.478 281 I N 2.383 122.958 120.570 0.009 0.000 2.647 281 I HA 0.596 4.765 4.170 -0.001 0.000 0.295 281 I C 0.645 176.764 176.117 0.004 0.000 1.078 281 I CA -0.975 60.328 61.300 0.006 0.000 1.048 281 I CB 2.487 40.492 38.000 0.007 0.000 1.239 281 I HN 0.369 nan 8.210 nan 0.000 0.421 282 G N 4.078 112.880 108.800 0.002 0.000 2.574 282 G HA2 0.661 4.621 3.960 -0.001 0.000 0.299 282 G HA3 0.661 4.621 3.960 -0.001 0.000 0.299 282 G C -1.971 172.928 174.900 -0.002 0.000 1.298 282 G CA -0.598 44.502 45.100 0.000 0.000 0.952 282 G HN 0.368 nan 8.290 nan 0.000 0.477 283 L N 1.251 122.471 121.223 -0.005 0.000 2.262 283 L HA 0.525 4.864 4.340 -0.001 0.000 0.288 283 L C -1.120 175.747 176.870 -0.004 0.000 1.035 283 L CA -0.796 54.040 54.840 -0.007 0.000 0.820 283 L CB 1.111 43.163 42.059 -0.012 0.000 1.204 283 L HN 0.267 nan 8.230 nan 0.000 0.424 284 D N 6.153 126.551 120.400 -0.002 0.000 2.256 284 D HA 0.494 5.133 4.640 -0.001 0.000 0.240 284 D C -0.162 176.139 176.300 0.001 0.000 1.062 284 D CA 0.003 54.003 54.000 -0.000 0.000 0.832 284 D CB 1.823 42.623 40.800 0.001 0.000 1.135 284 D HN 0.506 nan 8.370 nan 0.000 0.484 285 M N 0.000 119.601 119.600 0.001 0.000 2.572 285 M HA 0.000 4.479 4.480 -0.001 0.000 0.227 285 M CA 0.000 55.301 55.300 0.003 0.000 0.988 285 M CB 0.000 32.601 32.600 0.002 0.000 1.302 285 M HN 0.000 nan 8.290 nan 0.000 0.411