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 1vkn_1_C DATA FIRST_RESID 2 DATA SEQUENCE IRAGIIGATG YTGLELVRLL KNHPEAKITY LSSRTYAGKK LEEIFPSTLE DATA SEQUENCE NSILSEFDPE KVSKNCDVLF TALPAGASYD LVRELKGVKI IDLGADFRFD DATA SEQUENCE DPGVYREWYG KELSGYENIK RVYGLPELHR EEIKNAQVVG NPGCYPTSVI DATA SEQUENCE LALAPALKHN LVDPETILVD AKSGVSGAXX XEKVDYLFSE VNESLRPYNV DATA SEQUENCE AKHRHVPEXE QELGKISGKK VNVVFTPHLV PXTRGILSTI YVKTDKSLEE DATA SEQUENCE IHEAYLEFYK NEPFVHVLPX GIYPSTKWCY GSNHVFIGXQ XEERTNTLIL DATA SEQUENCE XSAIDNLVKG ASGQAVQNXN IXFGLDETKG LEFTPIYP 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 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 175.983 176.117 -0.224 0.000 1.063 2 I CA 0.000 61.098 61.300 -0.337 0.000 1.566 2 I CB 0.000 37.631 38.000 -0.615 0.000 1.214 3 R N 4.194 124.586 120.500 -0.179 0.000 2.196 3 R HA 0.760 5.101 4.340 0.001 0.000 0.340 3 R C -0.357 175.904 176.300 -0.066 0.000 1.043 3 R CA -0.414 55.636 56.100 -0.083 0.000 0.883 3 R CB 1.493 31.768 30.300 -0.041 0.000 1.078 3 R HN 0.623 nan 8.270 nan 0.000 0.462 4 A N 2.131 124.949 122.820 -0.004 0.000 2.331 4 A HA 0.724 5.045 4.320 0.001 0.000 0.320 4 A C -0.138 177.547 177.584 0.169 0.000 1.138 4 A CA -0.662 51.428 52.037 0.089 0.000 0.790 4 A CB 1.704 20.808 19.000 0.172 0.000 1.206 4 A HN 0.743 nan 8.150 nan 0.000 0.470 5 G N 0.519 109.447 108.800 0.214 0.000 2.454 5 G HA2 0.627 4.587 3.960 0.001 0.000 0.329 5 G HA3 0.627 4.587 3.960 0.001 0.000 0.329 5 G C -0.864 174.250 174.900 0.357 0.000 1.177 5 G CA -0.589 44.693 45.100 0.303 0.000 0.951 5 G HN 0.675 nan 8.290 nan 0.000 0.485 6 I N 1.808 122.575 120.570 0.329 0.000 2.439 6 I HA 0.246 4.416 4.170 0.001 0.000 0.285 6 I C -0.830 175.438 176.117 0.253 0.000 1.021 6 I CA -0.784 60.679 61.300 0.272 0.000 1.091 6 I CB 2.063 40.147 38.000 0.141 0.000 1.242 6 I HN 0.100 nan 8.210 nan 0.000 0.439 7 I N 5.414 126.119 120.570 0.226 0.000 2.297 7 I HA 0.386 4.557 4.170 0.001 0.000 0.291 7 I C 1.003 177.180 176.117 0.101 0.000 1.033 7 I CA -0.495 60.905 61.300 0.166 0.000 1.253 7 I CB 0.205 38.239 38.000 0.056 0.000 1.396 7 I HN 0.910 nan 8.210 nan 0.000 0.476 8 G N 4.837 113.694 108.800 0.095 0.000 2.467 8 G HA2 -0.093 3.867 3.960 0.001 0.000 0.242 8 G HA3 -0.093 3.867 3.960 0.001 0.000 0.242 8 G C 0.745 175.687 174.900 0.071 0.000 1.127 8 G CA -0.025 45.120 45.100 0.074 0.000 0.924 8 G HN 0.877 nan 8.290 nan 0.000 0.499 9 A N -0.347 122.521 122.820 0.081 0.000 2.206 9 A HA 0.366 4.686 4.320 0.001 0.000 0.211 9 A C 2.251 179.868 177.584 0.054 0.000 1.158 9 A CA 2.252 54.323 52.037 0.057 0.000 0.761 9 A CB -0.237 18.797 19.000 0.056 0.000 0.801 9 A HN 1.525 nan 8.150 nan 0.000 0.473 10 T N -3.243 111.376 114.554 0.108 0.000 3.069 10 T HA 0.399 4.749 4.350 0.001 0.000 0.252 10 T C 0.902 175.639 174.700 0.061 0.000 1.053 10 T CA 0.267 62.476 62.100 0.182 0.000 0.964 10 T CB 0.229 69.335 68.868 0.397 0.000 1.005 10 T HN 0.338 nan 8.240 nan 0.000 0.532 11 G N -0.106 108.680 108.800 -0.025 0.000 2.537 11 G HA2 0.431 4.391 3.960 0.001 0.000 0.273 11 G HA3 0.431 4.391 3.960 0.001 0.000 0.273 11 G C 0.104 174.909 174.900 -0.158 0.000 1.189 11 G CA -0.669 44.344 45.100 -0.146 0.000 0.881 11 G HN 0.097 nan 8.290 nan 0.000 0.535 12 Y N 0.149 120.382 120.300 -0.112 0.000 2.207 12 Y HA -0.179 4.371 4.550 0.001 0.000 0.287 12 Y C 3.270 179.094 175.900 -0.126 0.000 1.156 12 Y CA 1.718 59.724 58.100 -0.156 0.000 1.182 12 Y CB -1.041 37.351 38.460 -0.112 0.000 0.979 12 Y HN 0.588 nan 8.280 nan 0.000 0.521 13 T N -3.236 111.358 114.554 0.067 0.000 2.867 13 T HA -0.073 4.278 4.350 0.001 0.000 0.268 13 T C 2.385 177.066 174.700 -0.032 0.000 1.057 13 T CA 1.087 63.194 62.100 0.012 0.000 1.136 13 T CB -1.050 67.831 68.868 0.021 0.000 0.874 13 T HN 0.346 nan 8.240 nan 0.000 0.466 14 G N 2.058 110.841 108.800 -0.029 0.000 2.433 14 G HA2 -0.076 3.885 3.960 0.001 0.000 0.216 14 G HA3 -0.076 3.885 3.960 0.001 0.000 0.216 14 G C 1.531 176.386 174.900 -0.075 0.000 1.186 14 G CA 0.801 45.874 45.100 -0.044 0.000 0.779 14 G HN 0.517 nan 8.290 nan 0.000 0.543 15 L N 0.255 121.419 121.223 -0.097 0.000 2.079 15 L HA -0.082 4.259 4.340 0.001 0.000 0.210 15 L C 2.890 179.701 176.870 -0.097 0.000 1.081 15 L CA 1.128 55.893 54.840 -0.124 0.000 0.752 15 L CB -0.377 41.556 42.059 -0.210 0.000 0.896 15 L HN 0.189 nan 8.230 nan 0.000 0.433 16 E N 0.151 120.300 120.200 -0.084 0.000 2.152 16 E HA -0.104 4.246 4.350 0.001 0.000 0.192 16 E C 2.386 178.923 176.600 -0.105 0.000 0.983 16 E CA 0.750 57.102 56.400 -0.080 0.000 0.818 16 E CB -0.090 29.571 29.700 -0.064 0.000 0.758 16 E HN 0.497 nan 8.360 nan 0.000 0.467 17 L N 0.410 121.544 121.223 -0.149 0.000 2.046 17 L HA -0.180 4.160 4.340 0.001 0.000 0.208 17 L C 2.505 179.264 176.870 -0.184 0.000 1.077 17 L CA 0.781 55.471 54.840 -0.250 0.000 0.747 17 L CB -0.434 41.400 42.059 -0.376 0.000 0.896 17 L HN -0.011 nan 8.230 nan 0.000 0.432 18 V N -0.331 119.509 119.914 -0.122 0.000 2.295 18 V HA -0.318 3.802 4.120 0.001 0.000 0.246 18 V C 2.652 178.708 176.094 -0.063 0.000 1.049 18 V CA 1.958 64.211 62.300 -0.078 0.000 1.024 18 V CB -0.618 31.174 31.823 -0.052 0.000 0.648 18 V HN 0.440 nan 8.190 nan 0.000 0.447 19 R N -0.274 120.186 120.500 -0.067 0.000 2.094 19 R HA -0.191 4.149 4.340 0.001 0.000 0.239 19 R C 2.289 178.553 176.300 -0.060 0.000 1.137 19 R CA 1.969 58.029 56.100 -0.067 0.000 0.943 19 R CB -0.342 29.912 30.300 -0.076 0.000 0.850 19 R HN 0.445 nan 8.270 nan 0.000 0.433 20 L N 0.222 121.418 121.223 -0.045 0.000 2.056 20 L HA -0.158 4.183 4.340 0.001 0.000 0.207 20 L C 2.425 179.324 176.870 0.048 0.000 1.078 20 L CA 1.002 55.850 54.840 0.014 0.000 0.749 20 L CB -0.272 41.804 42.059 0.029 0.000 0.901 20 L HN 0.294 nan 8.230 nan 0.000 0.433 21 L N -0.555 120.663 121.223 -0.008 0.000 2.109 21 L HA -0.164 4.177 4.340 0.001 0.000 0.207 21 L C 2.582 179.475 176.870 0.038 0.000 1.086 21 L CA 1.060 55.906 54.840 0.011 0.000 0.760 21 L CB -0.361 41.656 42.059 -0.069 0.000 0.910 21 L HN 0.168 nan 8.230 nan 0.000 0.437 22 K N 0.151 120.556 120.400 0.008 0.000 2.074 22 K HA -0.254 4.066 4.320 0.001 0.000 0.209 22 K C 1.764 178.380 176.600 0.027 0.000 1.048 22 K CA 2.079 58.372 56.287 0.010 0.000 0.926 22 K CB -0.276 32.218 32.500 -0.011 0.000 0.713 22 K HN 0.195 nan 8.250 nan 0.000 0.444 23 N N 0.169 118.883 118.700 0.024 0.000 2.446 23 N HA -0.114 4.626 4.740 0.001 0.000 0.179 23 N C 0.118 175.671 175.510 0.073 0.000 1.054 23 N CA 0.142 53.203 53.050 0.019 0.000 0.905 23 N CB 0.139 38.598 38.487 -0.046 0.000 0.973 23 N HN 0.140 nan 8.380 nan 0.000 0.448 24 H N 1.291 120.372 119.070 0.018 0.000 2.975 24 H HA 0.056 4.612 4.556 0.001 0.000 0.303 24 H C -1.567 173.777 175.328 0.027 0.000 1.023 24 H CA -1.231 54.840 56.048 0.037 0.000 1.473 24 H CB 1.332 31.113 29.762 0.032 0.000 1.498 24 H HN 0.255 nan 8.280 nan 0.000 0.549 25 P HA -0.057 nan 4.420 nan 0.000 0.222 25 P C 0.205 177.610 177.300 0.175 0.000 1.153 25 P CA 0.948 64.109 63.100 0.102 0.000 0.798 25 P CB 0.529 32.242 31.700 0.021 0.000 0.796 26 E N -0.612 119.802 120.200 0.357 0.000 2.569 26 E HA 0.476 4.827 4.350 0.001 0.000 0.205 26 E C -0.031 176.599 176.600 0.050 0.000 1.006 26 E CA -0.370 56.154 56.400 0.207 0.000 0.985 26 E CB 0.592 30.413 29.700 0.201 0.000 1.060 26 E HN 0.175 nan 8.360 nan 0.000 0.460 27 A N 0.421 123.246 122.820 0.009 0.000 2.606 27 A HA 0.730 5.050 4.320 0.001 0.000 0.293 27 A C -1.202 176.341 177.584 -0.068 0.000 1.082 27 A CA -0.800 51.131 52.037 -0.176 0.000 0.685 27 A CB 1.567 20.277 19.000 -0.483 0.000 1.284 27 A HN 0.001 nan 8.150 nan 0.000 0.408 28 K N 0.314 120.673 120.400 -0.067 0.000 2.551 28 K HA 0.719 5.040 4.320 0.001 0.000 0.269 28 K C -1.288 175.309 176.600 -0.006 0.000 0.949 28 K CA -0.583 55.691 56.287 -0.020 0.000 0.849 28 K CB 0.800 33.296 32.500 -0.007 0.000 1.411 28 K HN 0.851 nan 8.250 nan 0.000 0.432 29 I N 2.990 123.568 120.570 0.014 0.000 2.379 29 I HA 0.183 4.353 4.170 0.001 0.000 0.290 29 I C 1.330 177.479 176.117 0.053 0.000 1.063 29 I CA -0.091 61.232 61.300 0.040 0.000 1.351 29 I CB 1.405 39.422 38.000 0.029 0.000 1.410 29 I HN 1.080 nan 8.210 nan 0.000 0.505 30 T N 2.394 117.001 114.554 0.087 0.000 3.023 30 T HA 0.154 4.504 4.350 0.001 0.000 0.253 30 T C -0.142 174.678 174.700 0.200 0.000 1.038 30 T CA -0.079 62.086 62.100 0.107 0.000 0.962 30 T CB 0.055 68.974 68.868 0.085 0.000 1.018 30 T HN 0.443 nan 8.240 nan 0.000 0.521 31 Y N 0.176 120.504 120.300 0.047 0.000 2.480 31 Y HA 0.603 5.154 4.550 0.001 0.000 0.329 31 Y C -2.326 173.622 175.900 0.081 0.000 1.127 31 Y CA -1.555 56.582 58.100 0.062 0.000 1.037 31 Y CB 1.504 40.006 38.460 0.071 0.000 1.320 31 Y HN 0.100 nan 8.280 nan 0.000 0.446 32 L N 5.437 126.455 121.223 -0.341 0.000 2.464 32 L HA 0.692 5.032 4.340 0.001 0.000 0.266 32 L C -0.965 175.741 176.870 -0.274 0.000 0.965 32 L CA -0.704 54.048 54.840 -0.147 0.000 0.833 32 L CB 2.363 44.378 42.059 -0.074 0.000 1.296 32 L HN 0.729 nan 8.230 nan 0.000 0.405 33 S N 1.053 116.732 115.700 -0.034 0.000 2.634 33 S HA 0.844 5.314 4.470 0.001 0.000 0.296 33 S C -0.844 173.812 174.600 0.094 0.000 1.104 33 S CA -0.747 57.475 58.200 0.036 0.000 0.920 33 S CB 2.291 65.637 63.200 0.244 0.000 1.111 33 S HN 0.508 nan 8.310 nan 0.000 0.493 34 S N -0.186 115.575 115.700 0.101 0.000 2.603 34 S HA 0.413 4.883 4.470 0.001 0.000 0.274 34 S C 0.357 175.005 174.600 0.081 0.000 1.168 34 S CA -0.782 57.485 58.200 0.111 0.000 0.963 34 S CB 1.241 64.541 63.200 0.167 0.000 1.078 34 S HN 0.775 nan 8.310 nan 0.000 0.477 35 R N 1.929 122.460 120.500 0.052 0.000 2.115 35 R HA 0.000 4.340 4.340 0.001 0.000 0.226 35 R C 1.465 177.732 176.300 -0.055 0.000 1.100 35 R CA 1.819 57.929 56.100 0.016 0.000 0.980 35 R CB -0.322 29.983 30.300 0.009 0.000 0.875 35 R HN 0.602 nan 8.270 nan 0.000 0.445 36 T N -0.767 113.707 114.554 -0.134 0.000 2.939 36 T HA -0.010 4.340 4.350 0.001 0.000 0.254 36 T C 0.469 174.884 174.700 -0.474 0.000 1.041 36 T CA 0.968 62.827 62.100 -0.402 0.000 1.142 36 T CB 0.058 68.511 68.868 -0.692 0.000 0.874 36 T HN 0.198 nan 8.240 nan 0.000 0.452 37 Y N 1.053 121.365 120.300 0.021 0.000 2.696 37 Y HA 0.667 5.217 4.550 0.001 0.000 0.260 37 Y C 0.821 176.726 175.900 0.009 0.000 1.165 37 Y CA -1.558 56.548 58.100 0.009 0.000 1.189 37 Y CB -0.382 38.082 38.460 0.008 0.000 1.180 37 Y HN 0.104 nan 8.280 nan 0.000 0.538 38 A N 0.284 123.165 122.820 0.102 0.000 2.520 38 A HA 0.414 4.734 4.320 0.001 0.000 0.235 38 A C 1.640 179.259 177.584 0.059 0.000 1.065 38 A CA 1.171 53.250 52.037 0.070 0.000 0.764 38 A CB -0.527 18.502 19.000 0.049 0.000 1.002 38 A HN 1.084 nan 8.150 nan 0.000 0.502 39 G N 0.899 109.722 108.800 0.039 0.000 2.213 39 G HA2 -0.175 3.785 3.960 0.001 0.000 0.236 39 G HA3 -0.175 3.785 3.960 0.001 0.000 0.236 39 G C 0.201 175.117 174.900 0.028 0.000 0.991 39 G CA 0.464 45.580 45.100 0.027 0.000 0.629 39 G HN 0.794 nan 8.290 nan 0.000 0.517 40 K N 1.027 121.453 120.400 0.042 0.000 2.156 40 K HA 0.504 4.824 4.320 0.001 0.000 0.254 40 K C 0.334 176.944 176.600 0.016 0.000 0.950 40 K CA -0.725 55.580 56.287 0.029 0.000 0.849 40 K CB 1.592 34.116 32.500 0.040 0.000 1.100 40 K HN 0.306 nan 8.250 nan 0.000 0.434 41 K N 1.308 121.709 120.400 0.001 0.000 2.355 41 K HA 0.002 4.323 4.320 0.001 0.000 0.270 41 K C 1.305 177.904 176.600 -0.002 0.000 1.003 41 K CA -0.378 55.908 56.287 -0.002 0.000 0.957 41 K CB 0.427 32.924 32.500 -0.005 0.000 0.939 41 K HN 0.297 nan 8.250 nan 0.000 0.482 42 L N 3.413 124.643 121.223 0.013 0.000 2.042 42 L HA -0.205 4.135 4.340 0.001 0.000 0.210 42 L C 2.107 178.999 176.870 0.037 0.000 1.076 42 L CA 1.870 56.733 54.840 0.037 0.000 0.749 42 L CB -0.604 41.486 42.059 0.051 0.000 0.893 42 L HN 0.810 nan 8.230 nan 0.000 0.432 43 E N -1.257 118.956 120.200 0.022 0.000 2.409 43 E HA -0.207 4.144 4.350 0.001 0.000 0.198 43 E C 1.478 178.064 176.600 -0.025 0.000 1.024 43 E CA 1.011 57.422 56.400 0.018 0.000 0.861 43 E CB -0.413 29.296 29.700 0.014 0.000 0.788 43 E HN 0.668 nan 8.360 nan 0.000 0.521 44 E N 0.734 120.904 120.200 -0.050 0.000 2.150 44 E HA -0.134 4.216 4.350 0.001 0.000 0.193 44 E C 1.952 178.445 176.600 -0.178 0.000 0.985 44 E CA 0.802 57.151 56.400 -0.086 0.000 0.814 44 E CB 0.050 29.710 29.700 -0.066 0.000 0.752 44 E HN 0.391 nan 8.360 nan 0.000 0.466 45 I N -0.126 120.287 120.570 -0.262 0.000 2.429 45 I HA -0.034 4.137 4.170 0.001 0.000 0.247 45 I C 0.669 176.344 176.117 -0.735 0.000 1.099 45 I CA 0.904 61.849 61.300 -0.592 0.000 1.422 45 I CB -0.361 37.178 38.000 -0.767 0.000 1.112 45 I HN -0.073 nan 8.210 nan 0.000 0.430 46 F N 1.526 121.401 119.950 -0.124 0.000 2.564 46 F HA 0.375 4.902 4.527 0.000 0.000 0.368 46 F C -1.769 174.006 175.800 -0.043 0.000 1.127 46 F CA -2.019 55.941 58.000 -0.066 0.000 1.170 46 F CB 0.703 39.678 39.000 -0.043 0.000 1.397 46 F HN -0.154 nan 8.300 nan 0.000 0.493 47 P HA -0.198 nan 4.420 nan 0.000 0.218 47 P C 1.821 179.158 177.300 0.061 0.000 1.148 47 P CA 1.692 64.821 63.100 0.048 0.000 0.822 47 P CB 0.146 31.857 31.700 0.017 0.000 0.784 48 S N -0.718 115.035 115.700 0.088 0.000 2.420 48 S HA -0.224 4.246 4.470 0.001 0.000 0.237 48 S C 1.909 176.534 174.600 0.041 0.000 1.023 48 S CA 2.130 60.366 58.200 0.061 0.000 0.991 48 S CB -2.176 61.066 63.200 0.070 0.000 0.792 48 S HN 0.347 nan 8.310 nan 0.000 0.488 49 T N 0.214 114.803 114.554 0.058 0.000 2.995 49 T HA 0.178 4.528 4.350 0.001 0.000 0.269 49 T C 1.115 175.825 174.700 0.015 0.000 1.091 49 T CA 0.720 62.837 62.100 0.028 0.000 1.128 49 T CB -1.074 67.820 68.868 0.044 0.000 0.891 49 T HN 0.579 nan 8.240 nan 0.000 0.492 50 L N 0.221 121.457 121.223 0.021 0.000 3.781 50 L HA -0.172 4.168 4.340 0.001 0.000 0.426 50 L C 0.003 176.878 176.870 0.008 0.000 1.197 50 L CA 0.407 55.253 54.840 0.010 0.000 0.907 50 L CB -1.897 40.163 42.059 0.002 0.000 1.812 50 L HN 0.419 nan 8.230 nan 0.000 0.956 51 E N 1.369 121.577 120.200 0.013 0.000 2.129 51 E HA 0.264 4.615 4.350 0.001 0.000 0.268 51 E C 0.967 177.572 176.600 0.008 0.000 0.900 51 E CA -0.501 55.904 56.400 0.009 0.000 0.755 51 E CB 0.808 30.515 29.700 0.010 0.000 1.117 51 E HN 0.267 nan 8.360 nan 0.000 0.410 52 N N 2.398 121.100 118.700 0.004 0.000 2.336 52 N HA 0.006 4.746 4.740 0.001 0.000 0.189 52 N C -0.422 175.088 175.510 -0.001 0.000 1.113 52 N CA -0.194 52.857 53.050 0.001 0.000 0.858 52 N CB 0.132 38.619 38.487 0.000 0.000 0.970 52 N HN 0.153 nan 8.380 nan 0.000 0.471 53 S N 1.307 117.006 115.700 -0.002 0.000 2.575 53 S HA 0.043 4.513 4.470 0.001 0.000 0.295 53 S C 0.457 175.049 174.600 -0.014 0.000 1.267 53 S CA -0.346 57.848 58.200 -0.010 0.000 1.074 53 S CB 0.137 63.328 63.200 -0.014 0.000 0.829 53 S HN 0.256 nan 8.310 nan 0.000 0.497 54 I N 3.462 124.021 120.570 -0.019 0.000 2.648 54 I HA 0.065 4.235 4.170 0.001 0.000 0.284 54 I C 0.081 176.176 176.117 -0.038 0.000 1.153 54 I CA 0.222 61.511 61.300 -0.018 0.000 1.426 54 I CB 0.427 38.418 38.000 -0.014 0.000 1.381 54 I HN 0.500 nan 8.210 nan 0.000 0.571 55 L N 6.565 127.778 121.223 -0.017 0.000 2.360 55 L HA 0.206 4.547 4.340 0.001 0.000 0.276 55 L C 0.445 177.286 176.870 -0.048 0.000 1.121 55 L CA -0.042 54.783 54.840 -0.025 0.000 0.845 55 L CB 0.316 42.401 42.059 0.043 0.000 1.143 55 L HN 0.607 nan 8.230 nan 0.000 0.452 56 S N 2.055 117.676 115.700 -0.132 0.000 2.617 56 S HA 0.228 4.698 4.470 0.001 0.000 0.269 56 S C -0.202 174.401 174.600 0.004 0.000 1.292 56 S CA -0.810 57.322 58.200 -0.114 0.000 1.010 56 S CB 0.883 63.899 63.200 -0.307 0.000 0.944 56 S HN 0.488 nan 8.310 nan 0.000 0.536 57 E N 1.001 121.231 120.200 0.051 0.000 2.229 57 E HA 0.187 4.537 4.350 0.001 0.000 0.283 57 E C -0.722 175.991 176.600 0.189 0.000 1.030 57 E CA -0.393 56.074 56.400 0.112 0.000 0.836 57 E CB 0.536 30.283 29.700 0.078 0.000 1.068 57 E HN 0.469 nan 8.360 nan 0.000 0.401 58 F N 3.570 123.596 119.950 0.127 0.000 2.612 58 F HA -0.028 4.499 4.527 0.001 0.000 0.389 58 F C -0.027 175.866 175.800 0.155 0.000 1.055 58 F CA 0.420 58.539 58.000 0.199 0.000 1.232 58 F CB 0.374 39.465 39.000 0.151 0.000 1.044 58 F HN 0.296 nan 8.300 nan 0.000 0.560 59 D N 8.685 128.667 120.400 -0.697 0.000 2.602 59 D HA 0.289 4.930 4.640 0.001 0.000 0.245 59 D C -2.105 173.688 176.300 -0.845 0.000 1.325 59 D CA -2.097 51.521 54.000 -0.637 0.000 0.952 59 D CB 1.965 42.640 40.800 -0.208 0.000 1.317 59 D HN 0.201 nan 8.370 nan 0.000 0.577 60 P HA -0.105 nan 4.420 nan 0.000 0.220 60 P C 0.779 177.912 177.300 -0.278 0.000 1.148 60 P CA 0.922 63.729 63.100 -0.489 0.000 0.803 60 P CB 0.631 32.218 31.700 -0.189 0.000 0.782 61 E N 0.519 120.583 120.200 -0.228 0.000 2.072 61 E HA -0.153 4.197 4.350 0.001 0.000 0.191 61 E C 2.080 178.589 176.600 -0.152 0.000 0.985 61 E CA 1.075 57.387 56.400 -0.146 0.000 0.801 61 E CB -0.293 29.345 29.700 -0.103 0.000 0.750 61 E HN 0.308 nan 8.360 nan 0.000 0.452 62 K N 0.509 120.799 120.400 -0.183 0.000 2.097 62 K HA -0.089 4.231 4.320 0.001 0.000 0.205 62 K C 2.143 178.574 176.600 -0.282 0.000 1.050 62 K CA 0.762 56.962 56.287 -0.145 0.000 0.938 62 K CB 0.053 32.550 32.500 -0.005 0.000 0.718 62 K HN -0.058 nan 8.250 nan 0.000 0.442 63 V N 0.556 120.170 119.914 -0.499 0.000 2.237 63 V HA -0.261 3.859 4.120 0.001 0.000 0.245 63 V C 2.063 178.013 176.094 -0.240 0.000 1.046 63 V CA 1.922 63.904 62.300 -0.529 0.000 1.007 63 V CB -0.487 31.066 31.823 -0.450 0.000 0.638 63 V HN 0.261 nan 8.190 nan 0.000 0.445 64 S N -0.995 114.602 115.700 -0.172 0.000 2.402 64 S HA -0.281 4.190 4.470 0.001 0.000 0.233 64 S C 2.023 176.575 174.600 -0.081 0.000 1.030 64 S CA 1.966 60.105 58.200 -0.102 0.000 1.003 64 S CB -0.301 62.849 63.200 -0.083 0.000 0.813 64 S HN 0.565 nan 8.310 nan 0.000 0.477 65 K N 0.680 121.027 120.400 -0.088 0.000 2.076 65 K HA 0.027 4.347 4.320 0.001 0.000 0.204 65 K C 1.081 177.657 176.600 -0.039 0.000 1.051 65 K CA 1.152 57.406 56.287 -0.054 0.000 0.949 65 K CB 0.039 32.511 32.500 -0.046 0.000 0.726 65 K HN 0.205 nan 8.250 nan 0.000 0.443 66 N N -0.826 117.845 118.700 -0.049 0.000 2.282 66 N HA 0.062 4.802 4.740 0.001 0.000 0.185 66 N C -0.534 174.973 175.510 -0.005 0.000 1.099 66 N CA 0.140 53.186 53.050 -0.007 0.000 0.878 66 N CB 0.459 38.975 38.487 0.048 0.000 0.993 66 N HN 0.064 nan 8.380 nan 0.000 0.481 67 C N 0.667 119.945 119.300 -0.036 0.000 2.417 67 C HA 0.386 4.846 4.460 0.001 0.000 0.324 67 C C 1.148 176.128 174.990 -0.017 0.000 1.240 67 C CA -1.001 58.004 59.018 -0.023 0.000 1.632 67 C CB 2.197 29.914 27.740 -0.038 0.000 2.241 67 C HN 0.296 nan 8.230 nan 0.000 0.499 68 D N 0.345 120.737 120.400 -0.013 0.000 2.240 68 D HA 0.060 4.700 4.640 0.001 0.000 0.206 68 D C 0.332 176.701 176.300 0.115 0.000 0.963 68 D CA 1.189 55.219 54.000 0.050 0.000 0.863 68 D CB 0.617 41.419 40.800 0.003 0.000 0.973 68 D HN 0.366 nan 8.370 nan 0.000 0.501 69 V N 0.663 120.586 119.914 0.014 0.000 2.971 69 V HA 0.495 4.615 4.120 0.001 0.000 0.309 69 V C -2.020 174.003 176.094 -0.118 0.000 1.130 69 V CA -0.869 61.412 62.300 -0.031 0.000 0.964 69 V CB 2.720 34.522 31.823 -0.036 0.000 1.029 69 V HN -0.103 nan 8.190 nan 0.000 0.427 70 L N 5.773 126.880 121.223 -0.193 0.000 2.381 70 L HA 0.703 5.044 4.340 0.001 0.000 0.274 70 L C -1.298 175.431 176.870 -0.236 0.000 0.988 70 L CA -0.011 54.763 54.840 -0.111 0.000 0.824 70 L CB 1.711 43.751 42.059 -0.031 0.000 1.263 70 L HN 0.592 nan 8.230 nan 0.000 0.410 71 F N 2.520 122.495 119.950 0.041 0.000 2.411 71 F HA 0.581 5.108 4.527 0.001 0.000 0.350 71 F C 0.693 176.516 175.800 0.039 0.000 1.114 71 F CA -0.357 57.663 58.000 0.033 0.000 1.135 71 F CB 1.694 40.712 39.000 0.030 0.000 1.120 71 F HN 0.504 nan 8.300 nan 0.000 0.495 72 T N 0.401 115.060 114.554 0.174 0.000 2.807 72 T HA 0.809 5.159 4.350 0.001 0.000 0.279 72 T C -0.574 174.196 174.700 0.118 0.000 0.993 72 T CA -0.901 61.267 62.100 0.114 0.000 0.970 72 T CB 1.692 70.600 68.868 0.068 0.000 0.950 72 T HN 0.783 nan 8.240 nan 0.000 0.441 73 A N 4.361 127.234 122.820 0.089 0.000 2.815 73 A HA 0.700 5.020 4.320 0.001 0.000 0.318 73 A C -0.626 176.990 177.584 0.053 0.000 1.186 73 A CA -0.699 51.384 52.037 0.077 0.000 0.754 73 A CB 0.074 19.115 19.000 0.069 0.000 1.151 73 A HN 0.871 nan 8.150 nan 0.000 0.452 74 L N 0.861 122.116 121.223 0.053 0.000 2.303 74 L HA 0.600 4.940 4.340 0.001 0.000 0.256 74 L C -2.152 174.751 176.870 0.055 0.000 1.034 74 L CA -2.480 52.382 54.840 0.037 0.000 0.832 74 L CB 1.708 43.775 42.059 0.013 0.000 1.403 74 L HN 0.337 nan 8.230 nan 0.000 0.419 75 P HA 0.080 nan 4.420 nan 0.000 0.266 75 P C -0.675 176.676 177.300 0.085 0.000 1.193 75 P CA -0.245 62.895 63.100 0.066 0.000 0.770 75 P CB 0.355 32.086 31.700 0.051 0.000 0.836 76 A N 2.130 125.021 122.820 0.119 0.000 2.531 76 A HA 0.395 4.715 4.320 0.001 0.000 0.236 76 A C 1.645 179.309 177.584 0.134 0.000 1.062 76 A CA 0.751 52.876 52.037 0.146 0.000 0.760 76 A CB -1.073 18.065 19.000 0.229 0.000 0.995 76 A HN 0.939 nan 8.150 nan 0.000 0.501 77 G N 0.834 109.710 108.800 0.126 0.000 2.396 77 G HA2 -0.132 3.829 3.960 0.001 0.000 0.242 77 G HA3 -0.132 3.829 3.960 0.001 0.000 0.242 77 G C 1.461 176.421 174.900 0.100 0.000 1.069 77 G CA 1.333 46.494 45.100 0.102 0.000 0.633 77 G HN 2.022 nan 8.290 nan 0.000 0.517 78 A N 0.412 123.279 122.820 0.078 0.000 1.902 78 A HA 0.197 4.518 4.320 0.001 0.000 0.217 78 A C 2.592 180.205 177.584 0.048 0.000 1.181 78 A CA 2.921 54.990 52.037 0.052 0.000 0.623 78 A CB -0.845 18.168 19.000 0.022 0.000 0.818 78 A HN 1.458 nan 8.150 nan 0.000 0.443 79 S N -2.041 113.702 115.700 0.072 0.000 2.382 79 S HA -0.208 4.263 4.470 0.001 0.000 0.228 79 S C 1.877 176.602 174.600 0.207 0.000 1.027 79 S CA 1.642 59.919 58.200 0.128 0.000 0.991 79 S CB -0.555 62.770 63.200 0.208 0.000 0.823 79 S HN 0.614 nan 8.310 nan 0.000 0.469 80 Y N 2.384 122.676 120.300 -0.013 0.000 2.128 80 Y HA -0.144 4.406 4.550 0.001 0.000 0.284 80 Y C 2.092 178.030 175.900 0.064 0.000 1.154 80 Y CA 2.186 60.265 58.100 -0.036 0.000 1.149 80 Y CB -0.518 37.806 38.460 -0.226 0.000 0.976 80 Y HN 0.339 nan 8.280 nan 0.000 0.505 81 D N -0.154 120.313 120.400 0.111 0.000 2.097 81 D HA -0.148 4.493 4.640 0.001 0.000 0.197 81 D C 2.163 178.477 176.300 0.024 0.000 0.984 81 D CA 1.682 55.716 54.000 0.056 0.000 0.826 81 D CB -0.718 40.133 40.800 0.085 0.000 0.973 81 D HN 0.462 nan 8.370 nan 0.000 0.460 82 L N -0.195 121.045 121.223 0.029 0.000 2.201 82 L HA -0.022 4.318 4.340 0.001 0.000 0.212 82 L C 1.969 178.872 176.870 0.055 0.000 1.105 82 L CA 1.122 55.989 54.840 0.044 0.000 0.775 82 L CB -0.940 41.056 42.059 -0.106 0.000 0.913 82 L HN -0.173 nan 8.230 nan 0.000 0.440 83 V N 0.209 120.136 119.914 0.022 0.000 2.515 83 V HA -0.191 3.929 4.120 0.001 0.000 0.250 83 V C 2.870 178.934 176.094 -0.050 0.000 1.058 83 V CA 1.804 64.100 62.300 -0.007 0.000 1.064 83 V CB -0.637 31.201 31.823 0.024 0.000 0.675 83 V HN 0.488 nan 8.190 nan 0.000 0.461 84 R N 0.537 120.988 120.500 -0.082 0.000 2.096 84 R HA -0.194 4.146 4.340 0.001 0.000 0.240 84 R C 2.456 178.740 176.300 -0.026 0.000 1.139 84 R CA 2.024 58.079 56.100 -0.075 0.000 0.952 84 R CB -0.659 29.594 30.300 -0.078 0.000 0.854 84 R HN 0.676 nan 8.270 nan 0.000 0.436 85 E N 0.818 121.025 120.200 0.011 0.000 2.338 85 E HA -0.036 4.315 4.350 0.001 0.000 0.197 85 E C 0.488 177.097 176.600 0.014 0.000 1.007 85 E CA 0.858 57.276 56.400 0.029 0.000 0.849 85 E CB -0.244 29.504 29.700 0.079 0.000 0.774 85 E HN 0.071 nan 8.360 nan 0.000 0.506 86 L N -0.466 120.762 121.223 0.010 0.000 2.360 86 L HA 0.668 5.008 4.340 0.001 0.000 0.271 86 L C 0.359 177.206 176.870 -0.038 0.000 1.057 86 L CA 0.020 54.853 54.840 -0.011 0.000 0.803 86 L CB 1.993 44.052 42.059 -0.001 0.000 1.207 86 L HN 0.223 nan 8.230 nan 0.000 0.445 87 K N 0.320 120.694 120.400 -0.044 0.000 2.513 87 K HA 0.601 4.921 4.320 0.001 0.000 0.251 87 K C 0.413 176.983 176.600 -0.050 0.000 0.939 87 K CA -0.372 55.886 56.287 -0.049 0.000 0.793 87 K CB 1.077 33.552 32.500 -0.042 0.000 1.241 87 K HN 1.129 nan 8.250 nan 0.000 0.431 88 G N -0.018 108.748 108.800 -0.056 0.000 2.153 88 G HA2 -0.130 3.831 3.960 0.001 0.000 0.252 88 G HA3 -0.130 3.831 3.960 0.001 0.000 0.252 88 G C 0.011 174.884 174.900 -0.044 0.000 0.994 88 G CA 0.355 45.425 45.100 -0.050 0.000 0.698 88 G HN 1.454 nan 8.290 nan 0.000 0.521 89 V N 0.389 120.269 119.914 -0.055 0.000 2.448 89 V HA 0.431 4.551 4.120 0.001 0.000 0.295 89 V C 0.621 176.668 176.094 -0.078 0.000 1.025 89 V CA -1.036 61.236 62.300 -0.047 0.000 0.859 89 V CB 1.755 33.547 31.823 -0.051 0.000 0.988 89 V HN 0.324 nan 8.190 nan 0.000 0.431 90 K N 4.519 124.882 120.400 -0.061 0.000 2.326 90 K HA 0.456 4.776 4.320 0.001 0.000 0.275 90 K C -0.765 175.738 176.600 -0.162 0.000 1.018 90 K CA -0.240 55.971 56.287 -0.127 0.000 0.962 90 K CB 0.658 33.075 32.500 -0.138 0.000 0.953 90 K HN 0.397 nan 8.250 nan 0.000 0.475 91 I N 4.259 124.693 120.570 -0.227 0.000 2.433 91 I HA 0.338 4.509 4.170 0.001 0.000 0.292 91 I C -0.245 175.703 176.117 -0.281 0.000 1.001 91 I CA -0.579 60.565 61.300 -0.260 0.000 1.119 91 I CB 1.385 39.200 38.000 -0.308 0.000 1.289 91 I HN 0.523 nan 8.210 nan 0.000 0.438 92 I N 4.679 125.080 120.570 -0.282 0.000 2.420 92 I HA 0.199 4.369 4.170 0.001 0.000 0.282 92 I C -0.580 175.506 176.117 -0.052 0.000 1.019 92 I CA -0.426 60.756 61.300 -0.197 0.000 1.130 92 I CB 1.753 39.588 38.000 -0.275 0.000 1.262 92 I HN 0.452 nan 8.210 nan 0.000 0.454 93 D N 5.431 125.841 120.400 0.016 0.000 2.232 93 D HA 0.310 4.950 4.640 0.001 0.000 0.242 93 D C 0.534 176.911 176.300 0.129 0.000 1.093 93 D CA -0.315 53.765 54.000 0.132 0.000 0.845 93 D CB 1.622 42.611 40.800 0.314 0.000 1.124 93 D HN 0.301 nan 8.370 nan 0.000 0.467 94 L N 2.959 124.260 121.223 0.130 0.000 2.395 94 L HA 0.271 4.612 4.340 0.001 0.000 0.218 94 L C 1.682 178.614 176.870 0.103 0.000 1.130 94 L CA 0.700 55.603 54.840 0.105 0.000 0.826 94 L CB -0.472 41.649 42.059 0.104 0.000 0.941 94 L HN 0.524 nan 8.230 nan 0.000 0.451 95 G N -1.690 107.182 108.800 0.121 0.000 2.494 95 G HA2 0.373 4.334 3.960 0.001 0.000 0.270 95 G HA3 0.373 4.334 3.960 0.001 0.000 0.270 95 G C 0.697 175.659 174.900 0.103 0.000 1.423 95 G CA 0.168 45.339 45.100 0.118 0.000 1.055 95 G HN 0.198 nan 8.290 nan 0.000 0.536 96 A N -1.416 121.437 122.820 0.055 0.000 2.348 96 A HA 0.230 4.550 4.320 0.001 0.000 0.224 96 A C 1.621 179.201 177.584 -0.007 0.000 1.227 96 A CA 0.889 52.944 52.037 0.031 0.000 0.885 96 A CB 0.018 18.908 19.000 -0.184 0.000 0.933 96 A HN 0.403 nan 8.150 nan 0.000 0.506 97 D N -0.170 120.121 120.400 -0.181 0.000 2.182 97 D HA -0.123 4.517 4.640 0.001 0.000 0.201 97 D C 0.456 176.296 176.300 -0.766 0.000 0.986 97 D CA 1.432 55.009 54.000 -0.704 0.000 0.847 97 D CB -0.227 40.142 40.800 -0.718 0.000 0.942 97 D HN 0.567 nan 8.370 nan 0.000 0.467 98 F N -0.711 119.282 119.950 0.072 0.000 2.683 98 F HA 0.348 4.876 4.527 0.000 0.000 0.306 98 F C 1.795 177.699 175.800 0.172 0.000 1.102 98 F CA -0.440 57.666 58.000 0.176 0.000 1.244 98 F CB 0.295 39.349 39.000 0.089 0.000 1.029 98 F HN -0.245 nan 8.300 nan 0.000 0.545 99 R N -0.235 120.404 120.500 0.232 0.000 2.119 99 R HA 0.046 4.386 4.340 0.001 0.000 0.222 99 R C -0.084 176.228 176.300 0.020 0.000 1.088 99 R CA 0.781 56.960 56.100 0.132 0.000 0.984 99 R CB -0.064 30.173 30.300 -0.105 0.000 0.884 99 R HN 0.088 nan 8.270 nan 0.000 0.447 100 F N 1.182 121.260 119.950 0.213 0.000 2.394 100 F HA 0.078 4.605 4.527 0.001 0.000 0.340 100 F C 1.230 177.146 175.800 0.193 0.000 1.105 100 F CA -0.508 57.577 58.000 0.140 0.000 1.124 100 F CB 0.992 40.053 39.000 0.101 0.000 1.145 100 F HN -0.161 nan 8.300 nan 0.000 0.505 101 D N 0.161 120.728 120.400 0.278 0.000 2.178 101 D HA -0.128 4.512 4.640 0.001 0.000 0.202 101 D C 0.307 176.767 176.300 0.266 0.000 0.974 101 D CA 1.371 55.514 54.000 0.238 0.000 0.841 101 D CB -0.069 40.797 40.800 0.111 0.000 0.953 101 D HN 0.392 nan 8.370 nan 0.000 0.478 102 D N 0.113 120.646 120.400 0.221 0.000 2.441 102 D HA 0.111 4.752 4.640 0.001 0.000 0.231 102 D C -1.834 174.473 176.300 0.011 0.000 1.073 102 D CA -2.302 51.772 54.000 0.123 0.000 0.850 102 D CB 1.945 42.805 40.800 0.100 0.000 1.062 102 D HN -0.124 nan 8.370 nan 0.000 0.524 103 P HA -0.006 nan 4.420 nan 0.000 0.230 103 P C 1.269 178.455 177.300 -0.191 0.000 1.158 103 P CA 0.393 63.238 63.100 -0.425 0.000 0.769 103 P CB 0.313 31.593 31.700 -0.699 0.000 0.807 104 G N 0.591 109.334 108.800 -0.095 0.000 2.408 104 G HA2 -0.176 3.784 3.960 0.001 0.000 0.217 104 G HA3 -0.176 3.784 3.960 0.001 0.000 0.217 104 G C 1.622 176.488 174.900 -0.057 0.000 1.150 104 G CA 0.511 45.577 45.100 -0.058 0.000 0.776 104 G HN 0.171 nan 8.290 nan 0.000 0.542 105 V N -0.105 119.772 119.914 -0.061 0.000 2.307 105 V HA -0.186 3.934 4.120 0.001 0.000 0.245 105 V C 2.246 178.184 176.094 -0.261 0.000 1.045 105 V CA 1.719 63.971 62.300 -0.079 0.000 1.024 105 V CB -0.787 30.992 31.823 -0.073 0.000 0.651 105 V HN 0.472 nan 8.190 nan 0.000 0.449 106 Y N 1.464 121.405 120.300 -0.599 0.000 2.081 106 Y HA -0.335 4.215 4.550 0.001 0.000 0.280 106 Y C 2.849 178.664 175.900 -0.142 0.000 1.163 106 Y CA 2.524 60.316 58.100 -0.514 0.000 1.135 106 Y CB -0.318 37.891 38.460 -0.419 0.000 0.970 106 Y HN 0.078 nan 8.280 nan 0.000 0.498 107 R N 0.542 121.021 120.500 -0.035 0.000 2.094 107 R HA -0.291 4.049 4.340 0.001 0.000 0.239 107 R C 2.413 178.623 176.300 -0.151 0.000 1.137 107 R CA 2.245 58.301 56.100 -0.072 0.000 0.943 107 R CB -0.596 29.674 30.300 -0.049 0.000 0.850 107 R HN 0.640 nan 8.270 nan 0.000 0.433 108 E N -0.736 119.374 120.200 -0.149 0.000 2.058 108 E HA -0.226 4.124 4.350 0.001 0.000 0.194 108 E C 1.449 177.804 176.600 -0.407 0.000 0.997 108 E CA 1.821 58.061 56.400 -0.267 0.000 0.801 108 E CB -0.188 29.348 29.700 -0.274 0.000 0.746 108 E HN 0.532 nan 8.360 nan 0.000 0.450 109 W N -1.532 119.575 121.300 -0.323 0.000 2.812 109 W HA 0.130 4.791 4.660 0.000 0.000 0.263 109 W C 1.064 177.225 176.519 -0.597 0.000 1.284 109 W CA -0.050 57.045 57.345 -0.417 0.000 1.430 109 W CB 0.186 29.385 29.460 -0.434 0.000 1.088 109 W HN 0.130 nan 8.180 nan 0.000 0.623 110 Y N -0.138 119.943 120.300 -0.365 0.000 2.481 110 Y HA 0.360 4.910 4.550 0.000 0.000 0.247 110 Y C 1.762 177.456 175.900 -0.344 0.000 1.151 110 Y CA 0.112 57.923 58.100 -0.482 0.000 1.238 110 Y CB 0.326 38.134 38.460 -1.086 0.000 1.179 110 Y HN -0.089 nan 8.280 nan 0.000 0.524 111 G N 1.979 110.678 108.800 -0.169 0.000 2.350 111 G HA2 -0.322 3.639 3.960 0.001 0.000 0.298 111 G HA3 -0.322 3.639 3.960 0.001 0.000 0.298 111 G C -0.106 174.770 174.900 -0.040 0.000 1.037 111 G CA 0.814 45.852 45.100 -0.103 0.000 1.074 111 G HN 0.353 nan 8.290 nan 0.000 0.511 112 K N -0.427 119.966 120.400 -0.011 0.000 2.569 112 K HA 0.411 4.731 4.320 0.001 0.000 0.259 112 K C -0.826 175.812 176.600 0.062 0.000 0.932 112 K CA -0.814 55.508 56.287 0.059 0.000 0.833 112 K CB 1.376 33.961 32.500 0.141 0.000 1.340 112 K HN 0.165 nan 8.250 nan 0.000 0.429 113 E N 4.882 125.085 120.200 0.005 0.000 2.229 113 E HA 0.191 4.541 4.350 0.001 0.000 0.283 113 E C -0.827 175.700 176.600 -0.120 0.000 1.030 113 E CA -0.523 55.853 56.400 -0.040 0.000 0.836 113 E CB 0.743 30.433 29.700 -0.017 0.000 1.068 113 E HN 0.458 nan 8.360 nan 0.000 0.401 114 L N 4.118 125.182 121.223 -0.265 0.000 2.288 114 L HA 0.230 4.570 4.340 0.001 0.000 0.283 114 L C -0.073 176.773 176.870 -0.041 0.000 1.072 114 L CA -0.485 54.054 54.840 -0.501 0.000 0.862 114 L CB 0.988 42.457 42.059 -0.984 0.000 1.245 114 L HN 0.389 nan 8.230 nan 0.000 0.432 115 S N 1.774 117.579 115.700 0.174 0.000 2.531 115 S HA 0.375 4.846 4.470 0.001 0.000 0.279 115 S C 1.105 175.883 174.600 0.296 0.000 1.305 115 S CA 0.335 58.656 58.200 0.201 0.000 1.058 115 S CB 1.236 64.533 63.200 0.161 0.000 0.899 115 S HN 0.971 nan 8.310 nan 0.000 0.493 116 G N 1.605 110.535 108.800 0.217 0.000 2.147 116 G HA2 -0.322 3.639 3.960 0.001 0.000 0.244 116 G HA3 -0.322 3.639 3.960 0.001 0.000 0.244 116 G C 0.386 175.436 174.900 0.251 0.000 1.005 116 G CA 0.421 45.635 45.100 0.190 0.000 0.713 116 G HN 0.772 nan 8.290 nan 0.000 0.515 117 Y N 1.565 121.961 120.300 0.159 0.000 2.145 117 Y HA -0.143 4.408 4.550 0.000 0.000 0.286 117 Y C 2.710 178.684 175.900 0.124 0.000 1.145 117 Y CA 2.364 60.570 58.100 0.177 0.000 1.148 117 Y CB 0.062 38.576 38.460 0.089 0.000 0.981 117 Y HN 0.530 nan 8.280 nan 0.000 0.507 118 E N -0.161 120.151 120.200 0.186 0.000 2.396 118 E HA -0.251 4.100 4.350 0.001 0.000 0.200 118 E C 0.716 177.323 176.600 0.013 0.000 1.023 118 E CA 1.691 58.138 56.400 0.078 0.000 0.857 118 E CB -0.812 28.944 29.700 0.094 0.000 0.775 118 E HN 0.642 nan 8.360 nan 0.000 0.525 119 N N 0.143 118.853 118.700 0.017 0.000 2.336 119 N HA 0.213 4.953 4.740 0.001 0.000 0.189 119 N C -0.002 175.480 175.510 -0.047 0.000 1.113 119 N CA 0.002 53.047 53.050 -0.008 0.000 0.858 119 N CB 0.471 38.965 38.487 0.011 0.000 0.970 119 N HN 0.150 nan 8.380 nan 0.000 0.471 120 I N 0.762 121.281 120.570 -0.085 0.000 2.315 120 I HA 0.047 4.217 4.170 0.001 0.000 0.291 120 I C 0.350 176.366 176.117 -0.168 0.000 1.006 120 I CA -0.613 60.610 61.300 -0.129 0.000 1.265 120 I CB 1.276 39.209 38.000 -0.111 0.000 1.387 120 I HN -0.186 nan 8.210 nan 0.000 0.475 121 K N 6.985 127.296 120.400 -0.148 0.000 2.155 121 K HA 0.188 4.509 4.320 0.001 0.000 0.240 121 K C -0.263 176.240 176.600 -0.162 0.000 1.193 121 K CA -0.635 55.569 56.287 -0.138 0.000 1.104 121 K CB -0.699 31.730 32.500 -0.120 0.000 1.558 121 K HN 0.638 nan 8.250 nan 0.000 0.313 122 R N -0.290 120.113 120.500 -0.162 0.000 2.828 122 R HA 0.790 5.131 4.340 0.001 0.000 0.264 122 R C -0.618 175.637 176.300 -0.075 0.000 1.022 122 R CA -0.971 55.047 56.100 -0.137 0.000 1.021 122 R CB 1.327 31.576 30.300 -0.085 0.000 1.163 122 R HN 0.093 nan 8.270 nan 0.000 0.494 123 V N 1.084 120.970 119.914 -0.047 0.000 3.012 123 V HA 0.376 4.496 4.120 0.001 0.000 0.307 123 V C -1.664 174.448 176.094 0.030 0.000 1.166 123 V CA -1.063 61.215 62.300 -0.036 0.000 0.974 123 V CB 2.036 33.820 31.823 -0.065 0.000 1.040 123 V HN 0.751 nan 8.190 nan 0.000 0.428 124 Y N 4.307 124.532 120.300 -0.126 0.000 2.587 124 Y HA 0.484 5.034 4.550 0.000 0.000 0.344 124 Y C 1.129 177.053 175.900 0.039 0.000 1.061 124 Y CA 0.488 58.554 58.100 -0.056 0.000 1.370 124 Y CB 1.081 39.494 38.460 -0.079 0.000 1.163 124 Y HN 0.756 nan 8.280 nan 0.000 0.527 125 G N 7.221 115.874 108.800 -0.245 0.000 3.284 125 G HA2 0.194 4.155 3.960 0.001 0.000 0.251 125 G HA3 0.194 4.155 3.960 0.001 0.000 0.251 125 G C -0.738 174.065 174.900 -0.161 0.000 0.913 125 G CA -0.356 44.656 45.100 -0.146 0.000 1.947 125 G HN 0.532 nan 8.290 nan 0.000 0.635 126 L N 2.039 123.258 121.223 -0.007 0.000 2.297 126 L HA 0.431 4.772 4.340 0.001 0.000 0.277 126 L C -1.374 175.528 176.870 0.055 0.000 1.040 126 L CA -2.528 52.327 54.840 0.025 0.000 0.867 126 L CB 1.785 43.935 42.059 0.151 0.000 1.244 126 L HN -0.024 nan 8.230 nan 0.000 0.433 127 P HA -0.142 nan 4.420 nan 0.000 0.218 127 P C 0.751 178.071 177.300 0.033 0.000 1.149 127 P CA 1.066 64.193 63.100 0.046 0.000 0.817 127 P CB 0.445 32.175 31.700 0.051 0.000 0.785 128 E N -1.065 119.162 120.200 0.045 0.000 2.409 128 E HA -0.051 4.300 4.350 0.001 0.000 0.198 128 E C 1.634 178.238 176.600 0.007 0.000 1.024 128 E CA 0.678 57.119 56.400 0.068 0.000 0.861 128 E CB -0.458 29.349 29.700 0.177 0.000 0.788 128 E HN 0.211 nan 8.360 nan 0.000 0.521 129 L N -0.876 120.288 121.223 -0.098 0.000 2.717 129 L HA 0.120 4.461 4.340 0.001 0.000 0.239 129 L C 0.620 177.275 176.870 -0.358 0.000 1.086 129 L CA 0.765 55.426 54.840 -0.298 0.000 0.897 129 L CB 0.129 41.835 42.059 -0.588 0.000 1.214 129 L HN 0.234 nan 8.230 nan 0.000 0.508 130 H N -0.490 118.612 119.070 0.053 0.000 3.007 130 H HA 0.210 4.766 4.556 0.001 0.000 0.251 130 H C 1.638 176.976 175.328 0.017 0.000 1.188 130 H CA -0.095 55.977 56.048 0.039 0.000 1.017 130 H CB 0.495 30.298 29.762 0.068 0.000 1.805 130 H HN 0.278 nan 8.280 nan 0.000 0.659 131 R N 0.889 121.441 120.500 0.088 0.000 2.127 131 R HA -0.101 4.239 4.340 0.001 0.000 0.238 131 R C 1.167 177.489 176.300 0.036 0.000 1.134 131 R CA 1.528 57.660 56.100 0.053 0.000 0.975 131 R CB -0.171 30.147 30.300 0.029 0.000 0.865 131 R HN 0.184 nan 8.270 nan 0.000 0.447 132 E N 0.821 121.042 120.200 0.034 0.000 2.110 132 E HA -0.176 4.174 4.350 0.001 0.000 0.193 132 E C 1.645 178.252 176.600 0.012 0.000 0.988 132 E CA 1.711 58.121 56.400 0.016 0.000 0.804 132 E CB 0.116 29.824 29.700 0.012 0.000 0.745 132 E HN 0.544 nan 8.360 nan 0.000 0.458 133 E N 0.254 120.474 120.200 0.033 0.000 2.170 133 E HA -0.052 4.299 4.350 0.001 0.000 0.191 133 E C 1.861 178.451 176.600 -0.017 0.000 0.981 133 E CA 0.464 56.866 56.400 0.003 0.000 0.830 133 E CB 0.006 29.704 29.700 -0.004 0.000 0.775 133 E HN 0.235 nan 8.360 nan 0.000 0.470 134 I N 1.273 121.846 120.570 0.005 0.000 2.286 134 I HA -0.270 3.900 4.170 0.001 0.000 0.248 134 I C 2.351 178.435 176.117 -0.055 0.000 1.115 134 I CA 0.972 62.259 61.300 -0.023 0.000 1.392 134 I CB -0.190 37.814 38.000 0.007 0.000 1.065 134 I HN 0.039 nan 8.210 nan 0.000 0.418 135 K N 1.343 121.719 120.400 -0.041 0.000 2.077 135 K HA -0.259 4.061 4.320 0.001 0.000 0.213 135 K C 1.164 177.706 176.600 -0.098 0.000 1.051 135 K CA 2.456 58.706 56.287 -0.061 0.000 0.929 135 K CB -0.185 32.292 32.500 -0.038 0.000 0.715 135 K HN 0.469 nan 8.250 nan 0.000 0.451 136 N N -0.651 117.997 118.700 -0.086 0.000 2.236 136 N HA 0.138 4.878 4.740 0.001 0.000 0.196 136 N C -0.579 174.861 175.510 -0.117 0.000 1.114 136 N CA -0.239 52.751 53.050 -0.100 0.000 0.859 136 N CB 0.955 39.398 38.487 -0.074 0.000 0.982 136 N HN 0.130 nan 8.380 nan 0.000 0.493 137 A N 0.468 123.214 122.820 -0.123 0.000 2.407 137 A HA 0.123 4.443 4.320 0.001 0.000 0.248 137 A C 1.021 178.500 177.584 -0.176 0.000 1.082 137 A CA -0.136 51.818 52.037 -0.138 0.000 0.785 137 A CB 0.640 19.563 19.000 -0.128 0.000 1.020 137 A HN 0.100 nan 8.150 nan 0.000 0.489 138 Q N 0.039 119.729 119.800 -0.184 0.000 2.339 138 Q HA 0.153 4.494 4.340 0.001 0.000 0.205 138 Q C -0.391 175.457 176.000 -0.252 0.000 0.925 138 Q CA 0.923 56.602 55.803 -0.207 0.000 0.898 138 Q CB 0.587 29.217 28.738 -0.181 0.000 1.013 138 Q HN 0.550 nan 8.270 nan 0.000 0.504 139 V N 0.965 120.707 119.914 -0.287 0.000 2.577 139 V HA 0.377 4.498 4.120 0.001 0.000 0.303 139 V C -0.418 175.488 176.094 -0.313 0.000 1.042 139 V CA -0.729 61.325 62.300 -0.409 0.000 0.872 139 V CB 2.172 33.587 31.823 -0.680 0.000 0.998 139 V HN -0.253 nan 8.190 nan 0.000 0.423 140 V N 3.073 122.827 119.914 -0.267 0.000 2.459 140 V HA 0.644 4.764 4.120 0.001 0.000 0.295 140 V C 0.818 176.868 176.094 -0.072 0.000 1.029 140 V CA -0.296 61.917 62.300 -0.145 0.000 0.874 140 V CB 1.967 33.721 31.823 -0.116 0.000 0.985 140 V HN 0.994 nan 8.190 nan 0.000 0.438 141 G N 2.941 111.751 108.800 0.017 0.000 2.663 141 G HA2 0.183 4.144 3.960 0.001 0.000 0.320 141 G HA3 0.183 4.144 3.960 0.001 0.000 0.320 141 G C 0.000 174.846 174.900 -0.090 0.000 0.937 141 G CA -0.373 44.784 45.100 0.095 0.000 1.332 141 G HN 0.695 nan 8.290 nan 0.000 0.461 142 N N 2.862 121.520 118.700 -0.071 0.000 2.440 142 N HA 0.169 4.909 4.740 0.001 0.000 0.265 142 N C -2.106 173.265 175.510 -0.232 0.000 1.239 142 N CA -0.886 52.076 53.050 -0.147 0.000 0.909 142 N CB 0.803 39.269 38.487 -0.035 0.000 1.066 142 N HN 0.183 nan 8.380 nan 0.000 0.474 143 P HA 0.065 nan 4.420 nan 0.000 0.268 143 P C 0.114 177.303 177.300 -0.186 0.000 1.208 143 P CA -0.133 62.700 63.100 -0.446 0.000 0.777 143 P CB 0.479 31.883 31.700 -0.493 0.000 0.875 144 G N 0.252 108.955 108.800 -0.162 0.000 2.634 144 G HA2 0.151 4.111 3.960 0.001 0.000 0.255 144 G HA3 0.151 4.111 3.960 0.001 0.000 0.255 144 G C 1.332 176.101 174.900 -0.218 0.000 1.205 144 G CA -0.266 44.701 45.100 -0.222 0.000 0.884 144 G HN 0.729 nan 8.290 nan 0.000 0.549 145 C N -1.364 117.857 119.300 -0.131 0.000 2.489 145 C HA 0.046 4.507 4.460 0.001 0.000 0.279 145 C C 2.239 177.173 174.990 -0.092 0.000 1.266 145 C CA 0.736 59.690 59.018 -0.107 0.000 1.707 145 C CB -1.486 26.184 27.740 -0.117 0.000 2.059 145 C HN 0.629 nan 8.230 nan 0.000 0.481 146 Y N 2.799 123.116 120.300 0.028 0.000 2.128 146 Y HA 0.000 4.550 4.550 0.000 0.000 0.284 146 Y C 0.193 176.031 175.900 -0.103 0.000 1.154 146 Y CA 2.225 60.343 58.100 0.031 0.000 1.149 146 Y CB -2.247 36.292 38.460 0.132 0.000 0.976 146 Y HN 0.262 nan 8.280 nan 0.000 0.505 147 P HA -0.144 nan 4.420 nan 0.000 0.216 147 P C 1.569 178.874 177.300 0.008 0.000 1.150 147 P CA 2.390 65.450 63.100 -0.067 0.000 0.837 147 P CB -0.129 31.511 31.700 -0.100 0.000 0.786 148 T N -0.520 114.028 114.554 -0.010 0.000 2.720 148 T HA -0.174 4.177 4.350 0.001 0.000 0.268 148 T C 2.005 176.720 174.700 0.026 0.000 1.037 148 T CA 2.132 64.233 62.100 0.002 0.000 1.144 148 T CB -0.946 67.896 68.868 -0.043 0.000 0.864 148 T HN 0.287 nan 8.240 nan 0.000 0.444 149 S N 0.913 116.639 115.700 0.044 0.000 2.387 149 S HA -0.049 4.421 4.470 0.001 0.000 0.226 149 S C 2.175 176.826 174.600 0.084 0.000 1.026 149 S CA 0.868 59.111 58.200 0.072 0.000 0.972 149 S CB -0.755 62.510 63.200 0.109 0.000 0.814 149 S HN 0.305 nan 8.310 nan 0.000 0.477 150 V N 2.047 122.011 119.914 0.083 0.000 2.323 150 V HA -0.026 4.095 4.120 0.001 0.000 0.244 150 V C 2.478 178.603 176.094 0.051 0.000 1.041 150 V CA 1.660 64.001 62.300 0.068 0.000 1.025 150 V CB -0.704 31.142 31.823 0.038 0.000 0.656 150 V HN 0.470 nan 8.190 nan 0.000 0.451 151 I N -0.336 120.258 120.570 0.040 0.000 2.252 151 I HA -0.226 3.944 4.170 0.001 0.000 0.245 151 I C 2.296 178.446 176.117 0.055 0.000 1.102 151 I CA 1.511 62.831 61.300 0.033 0.000 1.385 151 I CB -0.316 37.713 38.000 0.048 0.000 1.064 151 I HN 0.235 nan 8.210 nan 0.000 0.414 152 L N 0.510 121.781 121.223 0.081 0.000 2.131 152 L HA -0.171 4.169 4.340 0.001 0.000 0.210 152 L C 2.784 179.758 176.870 0.174 0.000 1.092 152 L CA 1.145 56.064 54.840 0.131 0.000 0.759 152 L CB -0.665 41.425 42.059 0.051 0.000 0.903 152 L HN 0.245 nan 8.230 nan 0.000 0.435 153 A N -0.421 122.483 122.820 0.141 0.000 1.969 153 A HA -0.076 4.245 4.320 0.001 0.000 0.218 153 A C 2.138 179.877 177.584 0.258 0.000 1.169 153 A CA 1.258 53.414 52.037 0.198 0.000 0.635 153 A CB -0.292 18.780 19.000 0.121 0.000 0.810 153 A HN 0.400 nan 8.150 nan 0.000 0.445 154 L N -1.629 119.670 121.223 0.126 0.000 2.590 154 L HA 0.168 4.508 4.340 0.001 0.000 0.227 154 L C 2.697 179.501 176.870 -0.111 0.000 1.099 154 L CA 0.508 55.392 54.840 0.073 0.000 0.872 154 L CB -0.065 42.013 42.059 0.031 0.000 1.088 154 L HN 0.378 nan 8.230 nan 0.000 0.479 155 A N 1.453 124.137 122.820 -0.226 0.000 1.892 155 A HA -0.141 4.179 4.320 0.001 0.000 0.218 155 A C -0.295 176.738 177.584 -0.919 0.000 1.188 155 A CA 1.799 53.543 52.037 -0.489 0.000 0.631 155 A CB -1.674 17.063 19.000 -0.439 0.000 0.822 155 A HN 0.242 nan 8.150 nan 0.000 0.447 156 P HA -0.080 nan 4.420 nan 0.000 0.216 156 P C 1.774 178.708 177.300 -0.609 0.000 1.153 156 P CA 1.861 64.127 63.100 -1.389 0.000 0.848 156 P CB -0.150 30.485 31.700 -1.775 0.000 0.787 157 A N -0.494 122.117 122.820 -0.348 0.000 1.908 157 A HA -0.186 4.134 4.320 0.001 0.000 0.218 157 A C 2.215 179.761 177.584 -0.064 0.000 1.181 157 A CA 1.639 53.668 52.037 -0.014 0.000 0.627 157 A CB -1.681 17.403 19.000 0.140 0.000 0.818 157 A HN 0.117 nan 8.150 nan 0.000 0.445 158 L N -1.447 119.695 121.223 -0.136 0.000 2.095 158 L HA -0.101 4.239 4.340 0.001 0.000 0.204 158 L C 2.568 179.354 176.870 -0.140 0.000 1.080 158 L CA 1.573 56.350 54.840 -0.105 0.000 0.759 158 L CB -0.384 41.616 42.059 -0.099 0.000 0.914 158 L HN 0.319 nan 8.230 nan 0.000 0.439 159 K N 0.232 120.471 120.400 -0.269 0.000 2.063 159 K HA -0.184 4.136 4.320 0.001 0.000 0.208 159 K C 1.516 177.966 176.600 -0.251 0.000 1.048 159 K CA 1.680 57.783 56.287 -0.306 0.000 0.928 159 K CB -0.180 32.050 32.500 -0.450 0.000 0.713 159 K HN 0.420 nan 8.250 nan 0.000 0.442 160 H N -0.174 118.863 119.070 -0.056 0.000 2.519 160 H HA 0.232 4.788 4.556 0.000 0.000 0.289 160 H C -0.531 174.791 175.328 -0.009 0.000 1.040 160 H CA -0.321 55.713 56.048 -0.023 0.000 1.165 160 H CB 0.134 29.881 29.762 -0.026 0.000 1.462 160 H HN 0.199 nan 8.280 nan 0.000 0.555 161 N N 1.055 119.796 118.700 0.068 0.000 2.705 161 N HA -0.188 4.553 4.740 0.001 0.000 0.255 161 N C 0.131 175.679 175.510 0.064 0.000 1.008 161 N CA 0.516 53.597 53.050 0.052 0.000 0.742 161 N CB -1.263 37.254 38.487 0.050 0.000 0.906 161 N HN 0.537 nan 8.380 nan 0.000 0.541 162 L N -1.438 119.828 121.223 0.072 0.000 2.640 162 L HA 0.212 4.552 4.340 0.001 0.000 0.230 162 L C 0.907 177.819 176.870 0.070 0.000 1.123 162 L CA 0.001 54.889 54.840 0.081 0.000 0.900 162 L CB 0.367 42.495 42.059 0.115 0.000 1.146 162 L HN 0.222 nan 8.230 nan 0.000 0.484 163 V N -5.549 114.399 119.914 0.057 0.000 3.159 163 V HA 0.500 4.621 4.120 0.001 0.000 0.308 163 V C -1.225 174.893 176.094 0.040 0.000 1.190 163 V CA -1.019 61.312 62.300 0.052 0.000 1.037 163 V CB 2.425 34.284 31.823 0.059 0.000 1.060 163 V HN -0.137 nan 8.190 nan 0.000 0.437 164 D N 3.195 123.619 120.400 0.039 0.000 2.352 164 D HA 0.406 5.047 4.640 0.001 0.000 0.245 164 D C -1.436 174.884 176.300 0.033 0.000 1.224 164 D CA -1.972 52.048 54.000 0.033 0.000 0.879 164 D CB 1.738 42.558 40.800 0.033 0.000 1.057 164 D HN 0.529 nan 8.370 nan 0.000 0.491 165 P HA -0.052 nan 4.420 nan 0.000 0.236 165 P C 1.056 178.370 177.300 0.025 0.000 1.177 165 P CA 0.355 63.469 63.100 0.022 0.000 0.773 165 P CB 0.524 32.232 31.700 0.013 0.000 0.878 166 E N 0.824 121.040 120.200 0.026 0.000 2.023 166 E HA -0.098 4.253 4.350 0.001 0.000 0.196 166 E C -0.143 176.474 176.600 0.030 0.000 1.003 166 E CA 1.270 57.685 56.400 0.025 0.000 0.809 166 E CB -0.191 29.524 29.700 0.024 0.000 0.755 166 E HN 0.058 nan 8.360 nan 0.000 0.449 167 T N 0.678 115.252 114.554 0.034 0.000 2.840 167 T HA 0.518 4.868 4.350 0.001 0.000 0.287 167 T C -0.528 174.203 174.700 0.053 0.000 0.991 167 T CA -0.551 61.573 62.100 0.040 0.000 0.964 167 T CB 1.206 70.096 68.868 0.035 0.000 0.954 167 T HN 0.083 nan 8.240 nan 0.000 0.438 168 I N 3.759 124.365 120.570 0.061 0.000 2.436 168 I HA 0.389 4.559 4.170 0.001 0.000 0.289 168 I C -1.094 175.086 176.117 0.105 0.000 1.010 168 I CA -1.033 60.315 61.300 0.081 0.000 1.098 168 I CB 1.816 39.856 38.000 0.066 0.000 1.266 168 I HN 0.272 nan 8.210 nan 0.000 0.434 169 L N 7.351 128.662 121.223 0.148 0.000 2.289 169 L HA 0.483 4.823 4.340 0.001 0.000 0.285 169 L C -0.272 176.743 176.870 0.242 0.000 1.049 169 L CA -0.437 54.506 54.840 0.172 0.000 0.804 169 L CB 1.693 43.837 42.059 0.141 0.000 1.195 169 L HN 0.245 nan 8.230 nan 0.000 0.428 170 V N 2.961 123.000 119.914 0.210 0.000 2.376 170 V HA 0.338 4.458 4.120 0.001 0.000 0.287 170 V C -0.612 175.568 176.094 0.142 0.000 1.015 170 V CA -0.760 61.675 62.300 0.226 0.000 0.834 170 V CB 1.576 33.590 31.823 0.318 0.000 1.001 170 V HN 0.645 nan 8.190 nan 0.000 0.428 171 D N 4.307 124.798 120.400 0.152 0.000 2.427 171 D HA 0.626 5.267 4.640 0.001 0.000 0.226 171 D C -0.294 176.047 176.300 0.068 0.000 1.076 171 D CA 0.003 54.054 54.000 0.086 0.000 0.849 171 D CB 1.995 42.903 40.800 0.180 0.000 1.052 171 D HN 0.647 nan 8.370 nan 0.000 0.515 172 A N 3.551 126.368 122.820 -0.006 0.000 2.337 172 A HA 0.708 5.029 4.320 0.001 0.000 0.331 172 A C -0.729 176.990 177.584 0.224 0.000 1.137 172 A CA -0.721 51.392 52.037 0.126 0.000 0.807 172 A CB 1.186 20.288 19.000 0.169 0.000 1.250 172 A HN 0.435 nan 8.150 nan 0.000 0.468 173 K N 0.653 121.224 120.400 0.284 0.000 2.507 173 K HA 0.587 4.907 4.320 0.001 0.000 0.252 173 K C -0.851 175.925 176.600 0.293 0.000 0.943 173 K CA -0.102 56.338 56.287 0.254 0.000 0.808 173 K CB 2.016 34.581 32.500 0.109 0.000 1.142 173 K HN 0.556 nan 8.250 nan 0.000 0.426 174 S N 1.347 117.246 115.700 0.331 0.000 2.500 174 S HA 0.705 5.175 4.470 0.001 0.000 0.301 174 S C 0.014 174.720 174.600 0.177 0.000 1.092 174 S CA -0.659 57.677 58.200 0.226 0.000 1.030 174 S CB 0.966 64.318 63.200 0.254 0.000 1.031 174 S HN 0.726 nan 8.310 nan 0.000 0.483 175 G N 1.948 110.810 108.800 0.103 0.000 2.664 175 G HA2 0.270 4.230 3.960 0.001 0.000 0.242 175 G HA3 0.270 4.230 3.960 0.001 0.000 0.242 175 G C 1.096 176.052 174.900 0.094 0.000 1.225 175 G CA -0.311 44.841 45.100 0.086 0.000 0.849 175 G HN 0.725 nan 8.290 nan 0.000 0.581 176 V N 1.161 121.133 119.914 0.097 0.000 2.427 176 V HA -0.203 3.918 4.120 0.001 0.000 0.248 176 V C 3.156 179.298 176.094 0.080 0.000 1.051 176 V CA 2.419 64.793 62.300 0.125 0.000 1.048 176 V CB -0.603 31.314 31.823 0.157 0.000 0.666 176 V HN 0.921 nan 8.190 nan 0.000 0.456 177 S N 1.027 116.757 115.700 0.049 0.000 2.440 177 S HA -0.090 4.381 4.470 0.001 0.000 0.238 177 S C 1.680 176.313 174.600 0.054 0.000 1.010 177 S CA 1.361 59.593 58.200 0.052 0.000 0.972 177 S CB -0.459 62.703 63.200 -0.064 0.000 0.774 177 S HN 0.610 nan 8.310 nan 0.000 0.501 178 G N -0.094 108.726 108.800 0.033 0.000 3.502 178 G HA2 0.668 4.628 3.960 0.001 0.000 0.267 178 G HA3 0.668 4.628 3.960 0.001 0.000 0.267 178 G C 0.060 175.011 174.900 0.085 0.000 1.090 178 G CA 0.189 45.306 45.100 0.028 0.000 0.795 178 G HN 0.786 nan 8.290 nan 0.000 0.535 184 K N 0.148 120.664 120.400 0.194 0.000 2.149 184 K HA 0.861 5.181 4.320 0.001 0.000 0.245 184 K C 1.867 178.554 176.600 0.144 0.000 1.024 184 K CA 0.514 56.896 56.287 0.158 0.000 0.899 184 K CB -0.018 nan 32.500 nan 0.000 1.038 184 K HN 1.998 nan 8.250 nan 0.000 0.496 185 V N 0.377 120.337 119.914 0.077 0.000 2.453 185 V HA -0.216 3.904 4.120 0.001 0.000 0.252 185 V C 2.322 178.415 176.094 -0.000 0.000 1.068 185 V CA 3.495 65.821 62.300 0.044 0.000 1.070 185 V CB -1.721 30.116 31.823 0.024 0.000 0.664 185 V HN 0.981 nan 8.190 nan 0.000 0.461 186 D N -2.086 118.275 120.400 -0.065 0.000 2.310 186 D HA -0.112 4.528 4.640 0.001 0.000 0.212 186 D C 1.530 177.580 176.300 -0.417 0.000 0.965 186 D CA 1.102 54.951 54.000 -0.252 0.000 0.879 186 D CB -0.459 40.123 40.800 -0.362 0.000 0.921 186 D HN 0.766 nan 8.370 nan 0.000 0.510 187 Y N -0.576 119.733 120.300 0.016 0.000 2.571 187 Y HA 0.400 4.950 4.550 0.001 0.000 0.275 187 Y C 0.671 176.609 175.900 0.063 0.000 1.179 187 Y CA -0.666 57.452 58.100 0.030 0.000 1.242 187 Y CB -0.066 38.416 38.460 0.036 0.000 1.126 187 Y HN 0.125 nan 8.280 nan 0.000 0.524 188 L N -0.564 120.737 121.223 0.131 0.000 2.417 188 L HA 0.031 4.371 4.340 0.001 0.000 0.268 188 L C 1.498 178.455 176.870 0.145 0.000 1.158 188 L CA -0.238 54.690 54.840 0.147 0.000 0.819 188 L CB 0.546 42.669 42.059 0.106 0.000 1.112 188 L HN 0.183 nan 8.230 nan 0.000 0.458 189 F N 1.414 121.404 119.950 0.067 0.000 2.065 189 F HA -0.301 4.226 4.527 0.000 0.000 0.298 189 F C 2.431 178.253 175.800 0.035 0.000 1.112 189 F CA 2.205 60.238 58.000 0.055 0.000 1.212 189 F CB 0.120 39.151 39.000 0.053 0.000 0.975 189 F HN 0.525 nan 8.300 nan 0.000 0.476 190 S N -0.095 115.735 115.700 0.217 0.000 2.447 190 S HA -0.143 4.327 4.470 0.001 0.000 0.233 190 S C 1.791 176.367 174.600 -0.039 0.000 1.006 190 S CA 1.059 59.313 58.200 0.090 0.000 0.957 190 S CB -0.296 62.987 63.200 0.138 0.000 0.773 190 S HN 0.443 nan 8.310 nan 0.000 0.507 191 E N 0.795 120.970 120.200 -0.042 0.000 2.051 191 E HA 0.006 4.357 4.350 0.001 0.000 0.189 191 E C 2.274 178.799 176.600 -0.124 0.000 0.979 191 E CA 0.776 57.131 56.400 -0.075 0.000 0.803 191 E CB -0.428 29.228 29.700 -0.073 0.000 0.761 191 E HN 0.327 nan 8.360 nan 0.000 0.451 192 V N 1.687 121.509 119.914 -0.153 0.000 2.488 192 V HA -0.115 4.005 4.120 0.001 0.000 0.246 192 V C 1.108 177.075 176.094 -0.212 0.000 1.046 192 V CA 0.446 62.652 62.300 -0.157 0.000 1.053 192 V CB -0.618 31.145 31.823 -0.101 0.000 0.679 192 V HN 0.174 nan 8.190 nan 0.000 0.458 193 N N 1.232 119.696 118.700 -0.393 0.000 2.412 193 N HA -0.061 4.679 4.740 0.001 0.000 0.254 193 N C 0.471 175.847 175.510 -0.224 0.000 1.232 193 N CA 0.521 53.292 53.050 -0.463 0.000 0.880 193 N CB 0.043 37.977 38.487 -0.921 0.000 1.076 193 N HN 0.259 nan 8.380 nan 0.000 0.458 194 E N -0.595 119.520 120.200 -0.143 0.000 2.868 194 E HA -0.213 4.137 4.350 0.001 0.000 0.278 194 E C -1.141 175.427 176.600 -0.053 0.000 1.009 194 E CA 0.652 57.009 56.400 -0.072 0.000 0.856 194 E CB -1.773 27.895 29.700 -0.054 0.000 1.428 194 E HN 0.439 nan 8.360 nan 0.000 0.423 195 S N -0.492 115.175 115.700 -0.055 0.000 2.541 195 S HA 0.760 5.230 4.470 0.001 0.000 0.271 195 S C -1.352 173.242 174.600 -0.011 0.000 1.133 195 S CA -0.767 57.413 58.200 -0.033 0.000 0.876 195 S CB 1.729 64.900 63.200 -0.047 0.000 1.105 195 S HN 0.236 nan 8.310 nan 0.000 0.470 196 L N 4.506 125.736 121.223 0.012 0.000 2.386 196 L HA 0.839 5.180 4.340 0.001 0.000 0.271 196 L C -0.888 176.025 176.870 0.072 0.000 0.993 196 L CA -0.441 54.428 54.840 0.048 0.000 0.819 196 L CB 1.364 43.449 42.059 0.043 0.000 1.294 196 L HN 0.859 nan 8.230 nan 0.000 0.414 197 R N 3.347 123.918 120.500 0.120 0.000 2.626 197 R HA 0.682 5.023 4.340 0.001 0.000 0.274 197 R C -3.110 173.297 176.300 0.178 0.000 1.031 197 R CA -1.909 54.264 56.100 0.123 0.000 0.898 197 R CB 1.445 31.783 30.300 0.063 0.000 1.222 197 R HN 0.248 nan 8.270 nan 0.000 0.455 198 P HA 0.145 nan 4.420 nan 0.000 0.274 198 P C -1.545 175.756 177.300 0.002 0.000 1.237 198 P CA -0.161 62.828 63.100 -0.186 0.000 0.793 198 P CB 0.198 31.737 31.700 -0.270 0.000 0.977 199 Y N -1.848 118.347 120.300 -0.176 0.000 2.597 199 Y HA 0.510 5.060 4.550 0.000 0.000 0.340 199 Y C -0.318 175.550 175.900 -0.053 0.000 1.097 199 Y CA -1.606 56.456 58.100 -0.065 0.000 1.037 199 Y CB 0.239 38.712 38.460 0.022 0.000 1.305 199 Y HN 0.219 nan 8.280 nan 0.000 0.463 200 N N -0.306 118.427 118.700 0.055 0.000 2.714 200 N HA -0.152 4.589 4.740 0.001 0.000 0.252 200 N C -1.020 174.437 175.510 -0.088 0.000 1.014 200 N CA 0.750 53.814 53.050 0.023 0.000 0.735 200 N CB -1.326 37.245 38.487 0.140 0.000 0.924 200 N HN 0.592 nan 8.380 nan 0.000 0.540 201 V N -0.121 119.718 119.914 -0.126 0.000 2.585 201 V HA 0.287 4.408 4.120 0.001 0.000 0.296 201 V C 1.600 177.657 176.094 -0.062 0.000 1.035 201 V CA 0.341 62.539 62.300 -0.169 0.000 1.084 201 V CB 0.688 32.415 31.823 -0.160 0.000 0.953 201 V HN 0.683 nan 8.190 nan 0.000 0.483 202 A N 3.923 126.714 122.820 -0.049 0.000 2.774 202 A HA -0.239 4.082 4.320 0.001 0.000 0.290 202 A C 0.617 178.275 177.584 0.124 0.000 1.484 202 A CA 1.895 53.963 52.037 0.051 0.000 0.863 202 A CB -1.762 17.254 19.000 0.027 0.000 0.989 202 A HN 1.352 nan 8.150 nan 0.000 0.554 203 K N -1.116 119.377 120.400 0.155 0.000 2.987 203 K HA 0.549 4.869 4.320 0.001 0.000 0.224 203 K C -0.840 175.910 176.600 0.251 0.000 1.209 203 K CA -0.498 55.923 56.287 0.224 0.000 0.971 203 K CB 0.678 33.252 32.500 0.122 0.000 1.252 203 K HN 0.468 nan 8.250 nan 0.000 0.580 204 H N 1.453 120.632 119.070 0.183 0.000 2.771 204 H HA 0.191 4.747 4.556 0.001 0.000 0.361 204 H C 0.560 175.857 175.328 -0.052 0.000 1.108 204 H CA -0.434 55.673 56.048 0.098 0.000 1.201 204 H CB 2.024 31.891 29.762 0.176 0.000 1.681 204 H HN 0.362 nan 8.280 nan 0.000 0.534 205 R N 2.721 123.147 120.500 -0.124 0.000 2.293 205 R HA -0.033 4.308 4.340 0.001 0.000 0.219 205 R C 0.580 176.903 176.300 0.039 0.000 1.091 205 R CA 1.703 57.691 56.100 -0.187 0.000 1.004 205 R CB -1.775 28.329 30.300 -0.327 0.000 0.865 205 R HN 0.801 nan 8.270 nan 0.000 0.469 206 H N -0.447 118.764 119.070 0.235 0.000 2.529 206 H HA 0.215 4.772 4.556 0.000 0.000 0.277 206 H C 1.954 177.134 175.328 -0.247 0.000 0.999 206 H CA 0.647 56.709 56.048 0.023 0.000 1.256 206 H CB 0.349 30.072 29.762 -0.065 0.000 1.402 206 H HN 0.114 nan 8.280 nan 0.000 0.566 207 V N 2.163 121.951 119.914 -0.210 0.000 2.261 207 V HA -0.191 3.929 4.120 0.001 0.000 0.246 207 V C -0.375 175.569 176.094 -0.250 0.000 1.047 207 V CA 1.853 63.988 62.300 -0.275 0.000 1.015 207 V CB -1.194 30.516 31.823 -0.187 0.000 0.642 207 V HN 0.455 nan 8.190 nan 0.000 0.446 208 P HA -0.131 nan 4.420 nan 0.000 0.221 208 P C 0.848 178.168 177.300 0.032 0.000 1.150 208 P CA 1.072 64.052 63.100 -0.200 0.000 0.800 208 P CB 0.118 31.522 31.700 -0.494 0.000 0.787 212 Q N 1.658 121.417 119.800 -0.067 0.000 2.045 212 Q HA -0.222 4.118 4.340 0.001 0.000 0.206 212 Q C 1.560 177.488 176.000 -0.119 0.000 0.991 212 Q CA 1.932 57.687 55.803 -0.079 0.000 0.851 212 Q CB 0.155 28.825 28.738 -0.114 0.000 0.911 212 Q HN 0.074 nan 8.270 nan 0.000 0.418 213 E N 0.395 120.479 120.200 -0.193 0.000 2.076 213 E HA -0.058 4.292 4.350 0.001 0.000 0.190 213 E C 2.255 178.809 176.600 -0.077 0.000 0.979 213 E CA 0.692 56.995 56.400 -0.161 0.000 0.807 213 E CB -0.137 29.413 29.700 -0.251 0.000 0.761 213 E HN 0.451 nan 8.360 nan 0.000 0.454 214 L N 0.297 121.476 121.223 -0.074 0.000 2.131 214 L HA -0.093 4.248 4.340 0.001 0.000 0.210 214 L C 2.440 179.289 176.870 -0.035 0.000 1.092 214 L CA 1.306 56.116 54.840 -0.049 0.000 0.759 214 L CB -0.658 41.376 42.059 -0.040 0.000 0.903 214 L HN 0.171 nan 8.230 nan 0.000 0.435 215 G N -0.122 108.661 108.800 -0.029 0.000 2.403 215 G HA2 -0.186 3.774 3.960 0.001 0.000 0.216 215 G HA3 -0.186 3.774 3.960 0.001 0.000 0.216 215 G C 1.673 176.568 174.900 -0.009 0.000 1.154 215 G CA 0.271 45.363 45.100 -0.013 0.000 0.784 215 G HN 0.280 nan 8.290 nan 0.000 0.538 216 K N -0.048 120.347 120.400 -0.008 0.000 2.063 216 K HA -0.011 4.309 4.320 0.001 0.000 0.208 216 K C 2.379 178.981 176.600 0.003 0.000 1.048 216 K CA 1.039 57.332 56.287 0.009 0.000 0.928 216 K CB -0.233 32.288 32.500 0.035 0.000 0.713 216 K HN 0.343 nan 8.250 nan 0.000 0.442 217 I N 0.255 120.815 120.570 -0.017 0.000 2.286 217 I HA -0.230 3.940 4.170 0.001 0.000 0.245 217 I C 2.641 178.731 176.117 -0.045 0.000 1.104 217 I CA 0.838 62.114 61.300 -0.040 0.000 1.397 217 I CB -0.189 37.767 38.000 -0.073 0.000 1.072 217 I HN 0.106 nan 8.210 nan 0.000 0.417 218 S N 0.094 115.772 115.700 -0.036 0.000 2.371 218 S HA -0.048 4.423 4.470 0.001 0.000 0.224 218 S C 1.754 176.346 174.600 -0.013 0.000 1.029 218 S CA 1.332 59.516 58.200 -0.027 0.000 0.978 218 S CB -0.423 62.766 63.200 -0.017 0.000 0.833 218 S HN 0.669 nan 8.310 nan 0.000 0.466 219 G N 0.316 109.113 108.800 -0.006 0.000 2.148 219 G HA2 -0.210 3.750 3.960 0.001 0.000 0.254 219 G HA3 -0.210 3.750 3.960 0.001 0.000 0.254 219 G C -0.032 174.872 174.900 0.006 0.000 0.981 219 G CA 0.758 45.860 45.100 0.003 0.000 0.670 219 G HN 0.572 nan 8.290 nan 0.000 0.528 220 K N -0.727 119.676 120.400 0.005 0.000 2.480 220 K HA 0.684 5.004 4.320 0.001 0.000 0.258 220 K C -0.151 176.454 176.600 0.009 0.000 0.990 220 K CA -0.638 55.655 56.287 0.009 0.000 0.857 220 K CB 1.488 33.994 32.500 0.010 0.000 1.384 220 K HN 0.196 nan 8.250 nan 0.000 0.446 221 K N 0.745 121.153 120.400 0.013 0.000 2.412 221 K HA 0.318 4.638 4.320 0.001 0.000 0.281 221 K C -0.876 175.734 176.600 0.015 0.000 1.027 221 K CA -0.369 55.927 56.287 0.015 0.000 0.989 221 K CB 0.206 32.718 32.500 0.020 0.000 0.935 221 K HN 0.384 nan 8.250 nan 0.000 0.475 222 V N 5.230 125.152 119.914 0.013 0.000 2.409 222 V HA 0.382 4.502 4.120 0.001 0.000 0.291 222 V C -0.533 175.573 176.094 0.020 0.000 1.020 222 V CA -1.160 61.148 62.300 0.014 0.000 0.848 222 V CB 1.762 33.587 31.823 0.003 0.000 0.990 222 V HN 0.841 nan 8.190 nan 0.000 0.430 223 N N 3.253 121.969 118.700 0.027 0.000 2.425 223 N HA 0.507 5.247 4.740 0.001 0.000 0.268 223 N C -0.646 174.888 175.510 0.039 0.000 0.991 223 N CA -0.246 52.825 53.050 0.035 0.000 0.931 223 N CB 2.154 40.665 38.487 0.039 0.000 1.130 223 N HN 0.406 nan 8.380 nan 0.000 0.493 224 V N 2.432 122.370 119.914 0.040 0.000 2.427 224 V HA 0.317 4.438 4.120 0.001 0.000 0.286 224 V C 0.101 176.247 176.094 0.085 0.000 1.034 224 V CA -0.783 61.551 62.300 0.057 0.000 0.893 224 V CB 1.750 33.591 31.823 0.031 0.000 0.982 224 V HN 0.294 nan 8.190 nan 0.000 0.452 225 V N 6.100 126.072 119.914 0.097 0.000 2.348 225 V HA 0.389 4.509 4.120 0.001 0.000 0.270 225 V C -0.520 175.659 176.094 0.142 0.000 1.037 225 V CA -0.346 62.012 62.300 0.097 0.000 0.872 225 V CB 0.879 32.736 31.823 0.056 0.000 1.002 225 V HN 0.676 nan 8.190 nan 0.000 0.464 226 F N 4.031 123.952 119.950 -0.048 0.000 2.477 226 F HA 0.659 5.186 4.527 0.001 0.000 0.335 226 F C 0.133 175.840 175.800 -0.154 0.000 1.130 226 F CA -0.288 57.649 58.000 -0.105 0.000 0.948 226 F CB 1.907 40.821 39.000 -0.143 0.000 1.154 226 F HN 0.404 nan 8.300 nan 0.000 0.439 227 T N 8.216 122.300 114.554 -0.784 0.000 2.864 227 T HA 0.375 4.725 4.350 0.001 0.000 0.310 227 T C -2.839 171.210 174.700 -1.085 0.000 1.040 227 T CA -1.270 60.356 62.100 -0.790 0.000 0.977 227 T CB 1.374 70.015 68.868 -0.379 0.000 0.976 227 T HN 0.309 nan 8.240 nan 0.000 0.459 228 P HA 0.513 nan 4.420 nan 0.000 0.281 228 P C -1.125 175.713 177.300 -0.771 0.000 1.249 228 P CA -0.582 61.888 63.100 -1.050 0.000 0.810 228 P CB 0.843 31.770 31.700 -1.288 0.000 1.008 229 H N -0.034 118.981 119.070 -0.092 0.000 2.771 229 H HA 0.460 5.017 4.556 0.001 0.000 0.361 229 H C -0.838 174.698 175.328 0.346 0.000 1.108 229 H CA -0.767 55.360 56.048 0.132 0.000 1.201 229 H CB 1.327 31.115 29.762 0.044 0.000 1.681 229 H HN 0.209 nan 8.280 nan 0.000 0.534 230 L N 3.529 125.035 121.223 0.471 0.000 2.281 230 L HA 0.423 4.764 4.340 0.001 0.000 0.285 230 L C -0.973 176.014 176.870 0.194 0.000 1.074 230 L CA -0.283 54.738 54.840 0.302 0.000 0.817 230 L CB 0.433 42.583 42.059 0.152 0.000 1.168 230 L HN 0.476 nan 8.230 nan 0.000 0.434 231 V N 7.426 127.437 119.914 0.163 0.000 2.483 231 V HA 0.579 4.699 4.120 0.001 0.000 0.295 231 V C -1.853 174.282 176.094 0.068 0.000 1.035 231 V CA -1.313 61.048 62.300 0.102 0.000 0.896 231 V CB 1.384 33.266 31.823 0.098 0.000 0.986 231 V HN 0.744 nan 8.190 nan 0.000 0.447 235 R N 0.814 121.303 120.500 -0.019 0.000 2.869 235 R HA 0.772 5.112 4.340 0.001 0.000 0.263 235 R C -0.507 175.775 176.300 -0.030 0.000 1.066 235 R CA -0.419 55.635 56.100 -0.078 0.000 0.960 235 R CB 1.403 31.560 30.300 -0.240 0.000 1.221 235 R HN 0.553 nan 8.270 nan 0.000 0.474 236 G N 0.448 109.222 108.800 -0.043 0.000 2.674 236 G HA2 0.051 4.012 3.960 0.001 0.000 0.686 236 G HA3 0.051 4.012 3.960 0.001 0.000 0.686 236 G C -1.076 173.836 174.900 0.021 0.000 1.195 236 G CA -0.711 44.390 45.100 0.002 0.000 0.776 236 G HN 0.532 nan 8.290 nan 0.000 0.654 237 I N 0.907 121.495 120.570 0.030 0.000 2.569 237 I HA 0.692 4.862 4.170 0.001 0.000 0.296 237 I C -0.234 175.940 176.117 0.095 0.000 1.028 237 I CA -1.065 60.272 61.300 0.062 0.000 1.082 237 I CB 2.029 40.035 38.000 0.011 0.000 1.264 237 I HN 0.584 nan 8.210 nan 0.000 0.429 238 L N 4.630 125.926 121.223 0.121 0.000 2.381 238 L HA 0.505 4.845 4.340 0.001 0.000 0.274 238 L C -0.823 176.129 176.870 0.137 0.000 0.988 238 L CA 0.150 55.050 54.840 0.100 0.000 0.824 238 L CB 1.892 43.979 42.059 0.046 0.000 1.263 238 L HN 0.477 nan 8.230 nan 0.000 0.410 239 S N 2.230 118.009 115.700 0.131 0.000 2.438 239 S HA 0.496 4.967 4.470 0.001 0.000 0.316 239 S C -0.446 174.178 174.600 0.041 0.000 1.084 239 S CA -0.463 57.821 58.200 0.139 0.000 1.107 239 S CB 1.139 64.447 63.200 0.180 0.000 0.981 239 S HN 0.642 nan 8.310 nan 0.000 0.466 240 T N 4.476 119.029 114.554 -0.001 0.000 2.762 240 T HA 0.437 4.787 4.350 0.001 0.000 0.303 240 T C 0.031 174.589 174.700 -0.236 0.000 0.977 240 T CA -0.207 61.801 62.100 -0.155 0.000 0.961 240 T CB -0.213 68.567 68.868 -0.146 0.000 0.944 240 T HN 0.424 nan 8.240 nan 0.000 0.481 241 I N 3.760 124.146 120.570 -0.305 0.000 2.377 241 I HA 0.399 4.570 4.170 0.001 0.000 0.293 241 I C -0.882 175.013 176.117 -0.369 0.000 0.987 241 I CA -1.003 60.183 61.300 -0.191 0.000 1.185 241 I CB 1.097 39.071 38.000 -0.045 0.000 1.341 241 I HN 0.547 nan 8.210 nan 0.000 0.455 242 Y N 5.486 125.798 120.300 0.021 0.000 2.341 242 Y HA 0.687 5.237 4.550 0.000 0.000 0.338 242 Y C -0.178 175.734 175.900 0.020 0.000 0.965 242 Y CA -0.926 57.181 58.100 0.012 0.000 1.108 242 Y CB 1.938 40.400 38.460 0.003 0.000 1.180 242 Y HN 0.267 nan 8.280 nan 0.000 0.458 243 V N 3.581 123.583 119.914 0.146 0.000 3.012 243 V HA 0.492 4.612 4.120 0.001 0.000 0.307 243 V C -1.153 174.990 176.094 0.082 0.000 1.166 243 V CA -1.167 61.193 62.300 0.100 0.000 0.974 243 V CB 2.255 34.122 31.823 0.073 0.000 1.040 243 V HN 0.710 nan 8.190 nan 0.000 0.428 244 K N 2.632 123.073 120.400 0.067 0.000 2.270 244 K HA 0.645 4.965 4.320 0.001 0.000 0.276 244 K C -0.428 176.201 176.600 0.049 0.000 1.023 244 K CA 0.526 56.845 56.287 0.054 0.000 0.955 244 K CB 1.159 33.685 32.500 0.043 0.000 0.975 244 K HN 0.926 nan 8.250 nan 0.000 0.471 245 T N 1.400 115.982 114.554 0.046 0.000 2.894 245 T HA 0.246 4.597 4.350 0.001 0.000 0.309 245 T C -0.969 173.755 174.700 0.039 0.000 1.208 245 T CA -0.683 61.444 62.100 0.045 0.000 1.016 245 T CB 0.789 69.688 68.868 0.051 0.000 1.192 245 T HN 0.728 nan 8.240 nan 0.000 0.491 246 D N 1.466 121.889 120.400 0.038 0.000 2.395 246 D HA 0.217 4.857 4.640 0.001 0.000 0.213 246 D C 0.230 176.551 176.300 0.035 0.000 1.110 246 D CA -0.209 53.811 54.000 0.033 0.000 0.835 246 D CB 0.341 41.159 40.800 0.029 0.000 0.965 246 D HN 0.182 nan 8.370 nan 0.000 0.505 247 K N 0.667 121.092 120.400 0.042 0.000 2.106 247 K HA 0.408 4.728 4.320 0.001 0.000 0.246 247 K C 0.509 177.136 176.600 0.045 0.000 0.987 247 K CA -0.540 55.774 56.287 0.046 0.000 0.904 247 K CB 1.546 34.080 32.500 0.057 0.000 1.071 247 K HN 0.173 nan 8.250 nan 0.000 0.453 248 S N 0.246 115.973 115.700 0.045 0.000 2.617 248 S HA 0.104 4.575 4.470 0.001 0.000 0.269 248 S C 1.185 175.817 174.600 0.053 0.000 1.292 248 S CA -0.636 57.590 58.200 0.043 0.000 1.010 248 S CB 0.698 63.921 63.200 0.038 0.000 0.944 248 S HN 0.522 nan 8.310 nan 0.000 0.536 249 L N 1.067 122.317 121.223 0.046 0.000 2.083 249 L HA 0.017 4.357 4.340 0.001 0.000 0.209 249 L C 2.226 179.142 176.870 0.077 0.000 1.083 249 L CA 1.901 56.771 54.840 0.050 0.000 0.752 249 L CB -1.096 40.979 42.059 0.027 0.000 0.899 249 L HN 0.831 nan 8.230 nan 0.000 0.433 250 E N -0.420 119.817 120.200 0.063 0.000 2.072 250 E HA -0.236 4.114 4.350 0.001 0.000 0.191 250 E C 2.107 178.778 176.600 0.119 0.000 0.985 250 E CA 1.365 57.814 56.400 0.081 0.000 0.801 250 E CB -0.201 29.529 29.700 0.049 0.000 0.750 250 E HN 0.573 nan 8.360 nan 0.000 0.452 251 E N 0.349 120.604 120.200 0.091 0.000 2.058 251 E HA -0.205 4.145 4.350 0.001 0.000 0.194 251 E C 1.941 178.616 176.600 0.124 0.000 0.997 251 E CA 1.294 57.747 56.400 0.088 0.000 0.801 251 E CB -0.130 29.609 29.700 0.065 0.000 0.746 251 E HN 0.228 nan 8.360 nan 0.000 0.450 252 I N 0.326 120.982 120.570 0.143 0.000 2.252 252 I HA -0.274 3.897 4.170 0.001 0.000 0.245 252 I C 2.690 178.973 176.117 0.276 0.000 1.102 252 I CA 1.187 62.609 61.300 0.203 0.000 1.385 252 I CB -0.468 37.620 38.000 0.147 0.000 1.064 252 I HN 0.323 nan 8.210 nan 0.000 0.414 253 H N 1.403 120.540 119.070 0.112 0.000 2.353 253 H HA -0.167 4.390 4.556 0.001 0.000 0.300 253 H C 2.009 177.441 175.328 0.173 0.000 1.090 253 H CA 1.825 57.943 56.048 0.116 0.000 1.327 253 H CB 0.217 30.016 29.762 0.061 0.000 1.383 253 H HN 0.412 nan 8.280 nan 0.000 0.508 254 E N 0.142 120.451 120.200 0.181 0.000 2.077 254 E HA -0.146 4.204 4.350 0.001 0.000 0.193 254 E C 2.395 179.045 176.600 0.083 0.000 0.989 254 E CA 0.794 57.257 56.400 0.105 0.000 0.800 254 E CB -0.041 29.716 29.700 0.095 0.000 0.746 254 E HN 0.494 nan 8.360 nan 0.000 0.452 255 A N 0.554 123.447 122.820 0.122 0.000 1.902 255 A HA -0.195 4.125 4.320 0.001 0.000 0.217 255 A C 1.853 179.517 177.584 0.133 0.000 1.181 255 A CA 1.248 53.351 52.037 0.110 0.000 0.623 255 A CB -0.757 18.325 19.000 0.136 0.000 0.818 255 A HN 0.248 nan 8.150 nan 0.000 0.443 256 Y N 0.119 120.433 120.300 0.023 0.000 2.145 256 Y HA -0.163 4.387 4.550 0.001 0.000 0.286 256 Y C 2.257 178.206 175.900 0.082 0.000 1.145 256 Y CA 1.649 59.774 58.100 0.041 0.000 1.148 256 Y CB -0.478 38.001 38.460 0.032 0.000 0.981 256 Y HN 0.194 nan 8.280 nan 0.000 0.507 257 L N -0.530 120.760 121.223 0.111 0.000 2.012 257 L HA -0.246 4.094 4.340 0.001 0.000 0.210 257 L C 2.470 179.392 176.870 0.088 0.000 1.073 257 L CA 1.857 56.740 54.840 0.072 0.000 0.748 257 L CB -0.530 41.528 42.059 -0.002 0.000 0.891 257 L HN 0.148 nan 8.230 nan 0.000 0.431 258 E N 0.236 120.475 120.200 0.066 0.000 2.077 258 E HA -0.269 4.082 4.350 0.001 0.000 0.193 258 E C 2.002 178.615 176.600 0.022 0.000 0.989 258 E CA 1.399 57.820 56.400 0.036 0.000 0.800 258 E CB -0.348 29.361 29.700 0.016 0.000 0.746 258 E HN 0.339 nan 8.360 nan 0.000 0.452 259 F N -0.610 119.251 119.950 -0.147 0.000 2.171 259 F HA -0.159 4.369 4.527 0.001 0.000 0.300 259 F C 1.197 176.774 175.800 -0.372 0.000 1.090 259 F CA 1.349 59.153 58.000 -0.326 0.000 1.293 259 F CB -0.047 38.593 39.000 -0.600 0.000 1.013 259 F HN 0.094 nan 8.300 nan 0.000 0.486 260 Y N 0.716 121.100 120.300 0.140 0.000 2.458 260 Y HA 0.123 4.673 4.550 0.001 0.000 0.256 260 Y C 2.003 177.885 175.900 -0.029 0.000 1.159 260 Y CA -0.018 58.114 58.100 0.052 0.000 1.261 260 Y CB -0.798 37.719 38.460 0.095 0.000 1.119 260 Y HN 0.127 nan 8.280 nan 0.000 0.524 261 K N -0.022 120.425 120.400 0.077 0.000 2.160 261 K HA -0.203 4.117 4.320 0.001 0.000 0.206 261 K C 0.515 177.117 176.600 0.003 0.000 1.047 261 K CA 2.306 58.616 56.287 0.038 0.000 0.930 261 K CB -0.456 32.051 32.500 0.011 0.000 0.720 261 K HN 0.286 nan 8.250 nan 0.000 0.450 262 N N 0.675 119.359 118.700 -0.027 0.000 2.238 262 N HA 0.047 4.788 4.740 0.001 0.000 0.222 262 N C -0.922 174.553 175.510 -0.059 0.000 1.133 262 N CA -0.246 52.774 53.050 -0.050 0.000 0.854 262 N CB 0.591 39.038 38.487 -0.067 0.000 1.041 262 N HN 0.137 nan 8.380 nan 0.000 0.510 263 E N 1.557 121.741 120.200 -0.028 0.000 2.046 263 E HA 0.104 4.454 4.350 0.001 0.000 0.279 263 E C -1.568 174.933 176.600 -0.166 0.000 0.989 263 E CA -1.898 54.475 56.400 -0.044 0.000 0.798 263 E CB 1.424 31.191 29.700 0.111 0.000 1.086 263 E HN 0.198 nan 8.360 nan 0.000 0.399 264 P HA -0.073 nan 4.420 nan 0.000 0.222 264 P C 0.619 177.633 177.300 -0.476 0.000 1.147 264 P CA 0.887 63.743 63.100 -0.408 0.000 0.790 264 P CB 0.161 31.481 31.700 -0.634 0.000 0.780 265 F N -0.759 119.077 119.950 -0.191 0.000 2.695 265 F HA 0.155 4.682 4.527 0.000 0.000 0.303 265 F C 0.950 176.459 175.800 -0.485 0.000 1.091 265 F CA -0.185 57.656 58.000 -0.266 0.000 1.300 265 F CB 0.033 38.847 39.000 -0.310 0.000 1.071 265 F HN -0.347 nan 8.300 nan 0.000 0.578 266 V N 0.979 120.549 119.914 -0.573 0.000 2.487 266 V HA 0.350 4.470 4.120 0.001 0.000 0.298 266 V C -0.697 174.877 176.094 -0.866 0.000 1.028 266 V CA -0.800 61.074 62.300 -0.711 0.000 0.860 266 V CB 1.413 32.727 31.823 -0.848 0.000 0.991 266 V HN 0.087 nan 8.190 nan 0.000 0.427 267 H N 3.350 122.262 119.070 -0.264 0.000 2.800 267 H HA 0.413 4.969 4.556 0.001 0.000 0.322 267 H C -0.747 174.600 175.328 0.033 0.000 0.979 267 H CA -0.506 55.465 56.048 -0.129 0.000 1.277 267 H CB 2.076 31.683 29.762 -0.258 0.000 1.484 267 H HN 0.393 nan 8.280 nan 0.000 0.512 268 V N 5.650 125.665 119.914 0.168 0.000 2.455 268 V HA 0.077 4.197 4.120 0.001 0.000 0.273 268 V C 0.951 177.198 176.094 0.256 0.000 1.045 268 V CA -0.341 62.085 62.300 0.210 0.000 0.976 268 V CB 0.532 32.464 31.823 0.181 0.000 0.993 268 V HN 0.510 nan 8.190 nan 0.000 0.475 269 L N 7.094 128.499 121.223 0.305 0.000 2.472 269 L HA 0.320 4.660 4.340 0.001 0.000 0.260 269 L C -1.730 175.326 176.870 0.309 0.000 1.209 269 L CA -1.479 53.534 54.840 0.289 0.000 0.817 269 L CB 0.173 42.402 42.059 0.283 0.000 1.106 269 L HN 0.443 nan 8.230 nan 0.000 0.479 273 I N 1.995 122.257 120.570 -0.514 0.000 2.377 273 I HA 0.573 4.743 4.170 0.001 0.000 0.293 273 I C -0.932 174.979 176.117 -0.344 0.000 0.987 273 I CA -1.728 59.322 61.300 -0.416 0.000 1.185 273 I CB 0.729 38.680 38.000 -0.083 0.000 1.341 273 I HN -0.029 nan 8.210 nan 0.000 0.455 274 Y N 5.885 126.235 120.300 0.083 0.000 2.429 274 Y HA 0.525 5.075 4.550 0.000 0.000 0.342 274 Y C -2.000 173.848 175.900 -0.087 0.000 1.004 274 Y CA -3.319 54.787 58.100 0.009 0.000 1.075 274 Y CB 0.648 39.086 38.460 -0.038 0.000 1.214 274 Y HN 0.381 nan 8.280 nan 0.000 0.455 275 P HA 0.149 nan 4.420 nan 0.000 0.271 275 P C -0.740 176.203 177.300 -0.595 0.000 1.216 275 P CA -0.205 62.751 63.100 -0.241 0.000 0.776 275 P CB 1.038 32.778 31.700 0.067 0.000 0.881 276 S N 1.037 115.943 115.700 -1.323 0.000 2.480 276 S HA 0.207 4.678 4.470 0.001 0.000 0.286 276 S C 1.661 175.959 174.600 -0.505 0.000 1.180 276 S CA -0.318 57.312 58.200 -0.950 0.000 1.075 276 S CB 0.841 63.284 63.200 -1.262 0.000 0.996 276 S HN 0.618 nan 8.310 nan 0.000 0.487 277 T N 0.985 115.426 114.554 -0.188 0.000 2.803 277 T HA -0.167 4.183 4.350 0.001 0.000 0.269 277 T C 1.456 176.229 174.700 0.122 0.000 1.052 277 T CA 1.098 63.200 62.100 0.004 0.000 1.136 277 T CB -0.291 68.600 68.868 0.037 0.000 0.864 277 T HN 0.541 nan 8.240 nan 0.000 0.467 278 K N -0.673 119.807 120.400 0.134 0.000 2.442 278 K HA -0.039 4.281 4.320 0.001 0.000 0.198 278 K C 1.487 178.395 176.600 0.513 0.000 1.042 278 K CA 0.533 57.027 56.287 0.345 0.000 0.958 278 K CB -0.174 32.495 32.500 0.282 0.000 0.766 278 K HN 0.435 nan 8.250 nan 0.000 0.474 279 W N -0.210 121.194 121.300 0.175 0.000 2.525 279 W HA -0.094 4.566 4.660 0.000 0.000 0.259 279 W C 1.527 178.201 176.519 0.259 0.000 1.253 279 W CA 0.078 57.437 57.345 0.022 0.000 1.262 279 W CB -0.935 28.261 29.460 -0.440 0.000 1.122 279 W HN 0.163 nan 8.180 nan 0.000 0.607 280 C N -2.121 117.503 119.300 0.540 0.000 2.799 280 C HA 0.112 4.572 4.460 0.001 0.000 0.267 280 C C 0.933 176.152 174.990 0.381 0.000 1.257 280 C CA -0.778 58.529 59.018 0.481 0.000 1.702 280 C CB -1.937 26.018 27.740 0.358 0.000 1.934 280 C HN 0.024 nan 8.230 nan 0.000 0.594 281 Y N 2.006 122.470 120.300 0.273 0.000 2.804 281 Y HA 0.325 4.875 4.550 0.001 0.000 0.338 281 Y C 1.443 177.467 175.900 0.207 0.000 1.252 281 Y CA 1.634 59.855 58.100 0.201 0.000 1.576 281 Y CB -0.107 38.462 38.460 0.183 0.000 1.223 281 Y HN 0.522 nan 8.280 nan 0.000 0.536 282 G N 3.181 112.057 108.800 0.126 0.000 2.179 282 G HA2 -0.286 3.674 3.960 0.001 0.000 0.260 282 G HA3 -0.286 3.674 3.960 0.001 0.000 0.260 282 G C 0.194 175.307 174.900 0.355 0.000 0.977 282 G CA 0.490 45.722 45.100 0.221 0.000 0.641 282 G HN 1.195 nan 8.290 nan 0.000 0.533 283 S N -1.258 114.608 115.700 0.276 0.000 2.689 283 S HA 0.652 5.122 4.470 0.001 0.000 0.306 283 S C 0.400 174.962 174.600 -0.064 0.000 1.104 283 S CA 0.108 58.404 58.200 0.159 0.000 0.973 283 S CB 1.845 65.214 63.200 0.283 0.000 1.121 283 S HN 0.190 nan 8.310 nan 0.000 0.523 284 N N 0.339 118.807 118.700 -0.387 0.000 2.362 284 N HA 0.136 4.876 4.740 0.001 0.000 0.204 284 N C -0.521 174.662 175.510 -0.545 0.000 1.166 284 N CA 0.027 52.712 53.050 -0.609 0.000 0.831 284 N CB -0.287 37.504 38.487 -1.160 0.000 1.008 284 N HN 0.550 nan 8.380 nan 0.000 0.472 285 H N -0.921 118.118 119.070 -0.051 0.000 2.472 285 H HA 0.380 4.936 4.556 0.001 0.000 0.335 285 H C -0.511 174.790 175.328 -0.044 0.000 1.136 285 H CA -0.541 55.529 56.048 0.036 0.000 1.264 285 H CB 1.673 31.481 29.762 0.077 0.000 1.486 285 H HN -0.230 nan 8.280 nan 0.000 0.517 286 V N 3.889 123.779 119.914 -0.039 0.000 2.604 286 V HA 0.284 4.404 4.120 0.001 0.000 0.305 286 V C -0.651 175.298 176.094 -0.241 0.000 1.043 286 V CA -0.681 61.576 62.300 -0.071 0.000 0.888 286 V CB 1.484 33.240 31.823 -0.112 0.000 0.995 286 V HN 0.481 nan 8.190 nan 0.000 0.429 287 F N 4.098 124.170 119.950 0.205 0.000 2.508 287 F HA 0.707 5.235 4.527 0.001 0.000 0.325 287 F C -0.012 175.880 175.800 0.153 0.000 1.090 287 F CA -0.632 57.504 58.000 0.227 0.000 0.945 287 F CB 1.799 40.997 39.000 0.331 0.000 1.156 287 F HN 0.204 nan 8.300 nan 0.000 0.463 288 I N 2.053 122.802 120.570 0.299 0.000 2.466 288 I HA 0.634 4.804 4.170 0.001 0.000 0.289 288 I C 0.104 176.352 176.117 0.218 0.000 1.026 288 I CA -0.371 61.052 61.300 0.205 0.000 1.078 288 I CB 1.800 39.899 38.000 0.164 0.000 1.249 288 I HN 0.713 nan 8.210 nan 0.000 0.429 294 E N 1.916 122.132 120.200 0.027 0.000 2.216 294 E HA -0.038 4.313 4.350 0.001 0.000 0.192 294 E C 1.295 177.908 176.600 0.021 0.000 0.988 294 E CA 0.502 56.917 56.400 0.024 0.000 0.834 294 E CB 0.334 30.047 29.700 0.021 0.000 0.772 294 E HN 0.334 nan 8.360 nan 0.000 0.479 295 R N 0.228 120.739 120.500 0.019 0.000 2.148 295 R HA -0.056 4.284 4.340 0.001 0.000 0.227 295 R C 2.092 178.402 176.300 0.016 0.000 1.103 295 R CA 1.655 57.764 56.100 0.015 0.000 0.983 295 R CB -0.037 30.270 30.300 0.011 0.000 0.874 295 R HN 0.166 nan 8.270 nan 0.000 0.451 296 T N -2.943 111.623 114.554 0.019 0.000 3.044 296 T HA 0.124 4.474 4.350 0.001 0.000 0.260 296 T C 0.209 174.925 174.700 0.027 0.000 1.019 296 T CA -0.515 61.597 62.100 0.020 0.000 0.921 296 T CB 0.161 69.039 68.868 0.018 0.000 1.053 296 T HN 0.080 nan 8.240 nan 0.000 0.533 297 N N 1.644 120.362 118.700 0.029 0.000 2.725 297 N HA -0.116 4.624 4.740 0.001 0.000 0.251 297 N C -0.972 174.564 175.510 0.044 0.000 1.031 297 N CA 1.044 54.115 53.050 0.034 0.000 0.720 297 N CB -1.830 36.676 38.487 0.030 0.000 0.930 297 N HN 0.522 nan 8.380 nan 0.000 0.543 298 T N 1.163 115.748 114.554 0.052 0.000 2.743 298 T HA 0.403 4.753 4.350 0.001 0.000 0.292 298 T C 0.569 175.310 174.700 0.068 0.000 0.972 298 T CA -0.611 61.535 62.100 0.076 0.000 0.967 298 T CB 1.715 70.645 68.868 0.105 0.000 0.926 298 T HN 0.188 nan 8.240 nan 0.000 0.459 299 L N 5.318 126.575 121.223 0.055 0.000 2.331 299 L HA 0.543 4.883 4.340 0.001 0.000 0.278 299 L C -0.800 176.060 176.870 -0.016 0.000 1.106 299 L CA -0.059 54.794 54.840 0.021 0.000 0.824 299 L CB 0.197 42.268 42.059 0.020 0.000 1.142 299 L HN 0.588 nan 8.230 nan 0.000 0.443 300 I N 6.508 127.031 120.570 -0.078 0.000 2.382 300 I HA 0.325 4.496 4.170 0.001 0.000 0.285 300 I C -0.382 175.617 176.117 -0.196 0.000 1.007 300 I CA -0.325 60.838 61.300 -0.229 0.000 1.142 300 I CB 1.179 39.033 38.000 -0.243 0.000 1.289 300 I HN 0.562 nan 8.210 nan 0.000 0.453 304 A N 2.388 125.304 122.820 0.160 0.000 2.371 304 A HA 0.941 5.261 4.320 0.001 0.000 0.311 304 A C -0.300 177.392 177.584 0.181 0.000 1.068 304 A CA -0.855 51.279 52.037 0.162 0.000 0.744 304 A CB 0.734 19.834 19.000 0.168 0.000 1.239 304 A HN 1.884 nan 8.150 nan 0.000 0.435 305 I N -1.216 119.429 120.570 0.125 0.000 2.994 305 I HA 0.567 4.738 4.170 0.001 0.000 0.306 305 I C -1.244 174.911 176.117 0.062 0.000 1.195 305 I CA -0.878 60.477 61.300 0.090 0.000 1.001 305 I CB 2.263 40.279 38.000 0.027 0.000 1.244 305 I HN 0.463 nan 8.210 nan 0.000 0.437 306 D N 3.880 124.305 120.400 0.040 0.000 2.336 306 D HA 0.079 4.719 4.640 0.001 0.000 0.249 306 D C 1.042 177.307 176.300 -0.058 0.000 1.213 306 D CA -0.112 53.871 54.000 -0.027 0.000 0.870 306 D CB 0.835 41.608 40.800 -0.044 0.000 1.076 306 D HN 0.728 nan 8.370 nan 0.000 0.483 307 N N 4.461 123.118 118.700 -0.072 0.000 2.289 307 N HA -0.182 4.559 4.740 0.001 0.000 0.184 307 N C 1.596 177.063 175.510 -0.071 0.000 1.016 307 N CA 0.721 53.724 53.050 -0.079 0.000 0.872 307 N CB -0.137 38.295 38.487 -0.091 0.000 0.973 307 N HN 0.485 nan 8.380 nan 0.000 0.433 308 L N 0.112 121.286 121.223 -0.082 0.000 2.509 308 L HA 0.096 4.436 4.340 0.001 0.000 0.222 308 L C 1.656 178.486 176.870 -0.067 0.000 1.123 308 L CA 0.009 54.808 54.840 -0.069 0.000 0.856 308 L CB 0.225 42.228 42.059 -0.094 0.000 0.985 308 L HN -0.004 nan 8.230 nan 0.000 0.456 309 V N -1.259 118.609 119.914 -0.075 0.000 3.654 309 V HA 0.022 4.142 4.120 0.001 0.000 0.204 309 V C 1.945 177.967 176.094 -0.121 0.000 1.135 309 V CA 0.274 62.527 62.300 -0.078 0.000 1.368 309 V CB -0.185 31.612 31.823 -0.043 0.000 1.519 309 V HN 0.055 nan 8.190 nan 0.000 0.496 310 K N 1.694 122.005 120.400 -0.148 0.000 2.103 310 K HA -0.089 4.231 4.320 0.001 0.000 0.207 310 K C 1.782 178.308 176.600 -0.123 0.000 1.048 310 K CA 1.800 57.979 56.287 -0.180 0.000 0.930 310 K CB -1.084 31.308 32.500 -0.180 0.000 0.716 310 K HN 0.496 nan 8.250 nan 0.000 0.444 311 G N -1.691 107.054 108.800 -0.092 0.000 2.679 311 G HA2 0.157 4.118 3.960 0.001 0.000 0.212 311 G HA3 0.157 4.118 3.960 0.001 0.000 0.212 311 G C 0.764 175.623 174.900 -0.068 0.000 1.137 311 G CA 0.866 45.919 45.100 -0.079 0.000 0.787 311 G HN 0.498 nan 8.290 nan 0.000 0.534 312 A N -0.777 122.002 122.820 -0.067 0.000 1.508 312 A HA 0.448 4.768 4.320 0.001 0.000 0.143 312 A C 1.983 179.540 177.584 -0.045 0.000 1.532 312 A CA 1.021 53.033 52.037 -0.042 0.000 2.572 312 A CB -0.751 18.238 19.000 -0.019 0.000 2.693 312 A HN 0.064 nan 8.150 nan 0.000 1.315 313 S N 0.745 116.412 115.700 -0.054 0.000 2.406 313 S HA 0.066 4.537 4.470 0.001 0.000 0.228 313 S C 1.867 176.416 174.600 -0.085 0.000 1.020 313 S CA 1.332 59.486 58.200 -0.077 0.000 0.965 313 S CB -0.362 62.779 63.200 -0.099 0.000 0.798 313 S HN 0.915 nan 8.310 nan 0.000 0.488 314 G N 1.133 109.877 108.800 -0.093 0.000 2.402 314 G HA2 -0.233 3.728 3.960 0.001 0.000 0.216 314 G HA3 -0.233 3.728 3.960 0.001 0.000 0.216 314 G C 1.269 176.074 174.900 -0.158 0.000 1.162 314 G CA 0.751 45.772 45.100 -0.133 0.000 0.777 314 G HN 0.502 nan 8.290 nan 0.000 0.539 315 Q N 0.125 119.834 119.800 -0.151 0.000 2.124 315 Q HA 0.017 4.357 4.340 0.001 0.000 0.202 315 Q C 2.732 178.714 176.000 -0.030 0.000 0.977 315 Q CA 1.560 57.289 55.803 -0.124 0.000 0.850 315 Q CB -0.295 28.369 28.738 -0.123 0.000 0.901 315 Q HN 0.415 nan 8.270 nan 0.000 0.429 316 A N -0.420 122.414 122.820 0.023 0.000 1.902 316 A HA -0.134 4.186 4.320 0.001 0.000 0.217 316 A C 2.182 179.932 177.584 0.277 0.000 1.181 316 A CA 1.539 53.680 52.037 0.175 0.000 0.623 316 A CB -0.686 18.467 19.000 0.254 0.000 0.818 316 A HN 0.302 nan 8.150 nan 0.000 0.443 317 V N -0.141 119.866 119.914 0.155 0.000 2.358 317 V HA -0.287 3.834 4.120 0.001 0.000 0.246 317 V C 2.683 178.879 176.094 0.170 0.000 1.047 317 V CA 2.179 64.592 62.300 0.189 0.000 1.035 317 V CB -0.776 31.108 31.823 0.101 0.000 0.658 317 V HN 0.750 nan 8.190 nan 0.000 0.452 318 Q N 0.143 119.985 119.800 0.070 0.000 2.112 318 Q HA -0.180 4.160 4.340 0.001 0.000 0.206 318 Q C 1.187 177.248 176.000 0.101 0.000 0.987 318 Q CA 1.342 57.186 55.803 0.068 0.000 0.858 318 Q CB 0.019 28.735 28.738 -0.037 0.000 0.905 318 Q HN 0.620 nan 8.270 nan 0.000 0.420 325 G N 1.684 110.547 108.800 0.106 0.000 2.203 325 G HA2 -0.312 3.648 3.960 0.001 0.000 0.263 325 G HA3 -0.312 3.648 3.960 0.001 0.000 0.263 325 G C 0.192 175.151 174.900 0.098 0.000 1.012 325 G CA 0.511 45.656 45.100 0.076 0.000 0.749 325 G HN 0.350 nan 8.290 nan 0.000 0.512 326 L N 0.109 121.415 121.223 0.138 0.000 2.439 326 L HA 0.347 4.688 4.340 0.001 0.000 0.261 326 L C 0.487 177.419 176.870 0.103 0.000 1.153 326 L CA -1.082 53.836 54.840 0.130 0.000 0.808 326 L CB 0.350 42.519 42.059 0.184 0.000 1.126 326 L HN 0.016 nan 8.230 nan 0.000 0.460 327 D N 1.371 121.819 120.400 0.080 0.000 2.533 327 D HA -0.083 4.557 4.640 0.001 0.000 0.236 327 D C 0.880 177.228 176.300 0.080 0.000 1.137 327 D CA 0.442 54.476 54.000 0.056 0.000 0.867 327 D CB 1.066 41.885 40.800 0.032 0.000 1.170 327 D HN 0.584 nan 8.370 nan 0.000 0.474 328 E N 0.745 120.988 120.200 0.072 0.000 2.160 328 E HA -0.175 4.176 4.350 0.001 0.000 0.195 328 E C 1.409 178.112 176.600 0.173 0.000 0.991 328 E CA 1.137 57.607 56.400 0.117 0.000 0.810 328 E CB 0.265 30.025 29.700 0.099 0.000 0.742 328 E HN 0.551 nan 8.360 nan 0.000 0.466 329 T N -1.158 113.457 114.554 0.102 0.000 3.129 329 T HA 0.104 4.454 4.350 0.001 0.000 0.251 329 T C 0.651 175.407 174.700 0.094 0.000 1.117 329 T CA -0.324 61.857 62.100 0.135 0.000 1.034 329 T CB 0.189 69.025 68.868 -0.054 0.000 0.968 329 T HN -0.193 nan 8.240 nan 0.000 0.526 330 K N 1.807 122.233 120.400 0.043 0.000 2.451 330 K HA 0.313 4.634 4.320 0.001 0.000 0.280 330 K C 1.543 177.976 176.600 -0.277 0.000 1.020 330 K CA 0.935 57.155 56.287 -0.112 0.000 1.008 330 K CB 0.327 32.765 32.500 -0.103 0.000 0.917 330 K HN 0.477 nan 8.250 nan 0.000 0.478 331 G N 2.452 111.059 108.800 -0.321 0.000 2.184 331 G HA2 -0.264 3.697 3.960 0.001 0.000 0.264 331 G HA3 -0.264 3.697 3.960 0.001 0.000 0.264 331 G C 0.471 175.482 174.900 0.185 0.000 0.975 331 G CA 0.394 45.391 45.100 -0.172 0.000 0.642 331 G HN 0.543 nan 8.290 nan 0.000 0.536 332 L N -0.031 121.281 121.223 0.149 0.000 3.229 332 L HA 0.294 4.634 4.340 0.001 0.000 0.286 332 L C 1.874 178.693 176.870 -0.085 0.000 1.239 332 L CA 0.124 54.990 54.840 0.043 0.000 1.035 332 L CB 0.188 42.272 42.059 0.041 0.000 1.408 332 L HN 0.290 nan 8.230 nan 0.000 0.593 333 E N 1.127 121.382 120.200 0.092 0.000 2.112 333 E HA -0.067 4.283 4.350 0.001 0.000 0.190 333 E C 0.682 177.347 176.600 0.109 0.000 0.979 333 E CA 0.281 56.741 56.400 0.099 0.000 0.814 333 E CB -0.059 29.703 29.700 0.103 0.000 0.762 333 E HN 0.371 nan 8.360 nan 0.000 0.460 334 F N 3.142 123.196 119.950 0.174 0.000 2.628 334 F HA 0.045 4.572 4.527 0.000 0.000 0.346 334 F C 0.665 176.607 175.800 0.237 0.000 1.188 334 F CA -0.376 57.719 58.000 0.159 0.000 1.376 334 F CB -0.090 38.978 39.000 0.113 0.000 1.104 334 F HN -0.259 nan 8.300 nan 0.000 0.616 335 T N -0.679 114.088 114.554 0.354 0.000 2.952 335 T HA 0.606 4.956 4.350 0.001 0.000 0.286 335 T C -2.712 172.177 174.700 0.316 0.000 1.024 335 T CA -2.259 59.964 62.100 0.204 0.000 1.029 335 T CB 1.255 70.168 68.868 0.075 0.000 1.094 335 T HN 0.516 nan 8.240 nan 0.000 0.515 336 P HA 0.167 nan 4.420 nan 0.000 0.266 336 P C -0.454 177.022 177.300 0.293 0.000 1.186 336 P CA -0.276 63.020 63.100 0.327 0.000 0.767 336 P CB 0.248 32.142 31.700 0.322 0.000 0.820 337 I N 3.482 124.247 120.570 0.324 0.000 2.365 337 I HA 0.442 4.613 4.170 0.001 0.000 0.291 337 I C -1.066 175.182 176.117 0.220 0.000 1.004 337 I CA -0.461 60.972 61.300 0.222 0.000 1.311 337 I CB 0.225 38.321 38.000 0.160 0.000 1.401 337 I HN 0.283 nan 8.210 nan 0.000 0.491 338 Y N 7.899 128.208 120.300 0.016 0.000 2.519 338 Y HA 0.596 5.146 4.550 0.001 0.000 0.336 338 Y C -2.313 173.572 175.900 -0.024 0.000 1.089 338 Y CA -1.189 56.911 58.100 -0.001 0.000 1.025 338 Y CB 1.169 39.651 38.460 0.036 0.000 1.318 338 Y HN 0.567 nan 8.280 nan 0.000 0.452 339 P HA 0.000 nan 4.420 nan 0.000 0.216 339 P CA 0.000 62.476 63.100 -1.040 0.000 0.800 339 P CB 0.000 31.238 31.700 -0.769 0.000 0.726