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 1m3k_1_C DATA FIRST_RESID 1 DATA SEQUENCE STPSIVIASA ARTAVGSFNG AFANTPAHEL GATVISAVLE RAGVAAGEVN DATA SEQUENCE EVILGQVLPA GEGQNPARQA AMKAGVPQEA TAWGMNQLAG SGLRAVALGM DATA SEQUENCE QQIATGDASI IVAGGMESMS MAPHCAHLRG GVKMGDFKMI DTMIKDGLTD DATA SEQUENCE AFYGYHMGTT AENVAKQWQL SRDEQDAFAV ASQNKAEAAQ KDGRFKDEIV DATA SEQUENCE PFIVKGRKGD ITVDADEYIR HGATLDSMAK LRPAFDKEGT VTAGNASGLN DATA SEQUENCE DGAAAALLMS EAEASRRGIQ PLGRIVSWAT VGVDPKVMGT GPIPASRKAL DATA SEQUENCE ERAGWKIGDL DLVEANEAFA AQACAVNKDL GWDPSIVNVN GGAIAIGHPI DATA SEQUENCE GASGARILNT LLFEMKRRGA RKGLATLCIG GGMGVAMCIE SL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.608 174.600 0.014 0.000 1.055 1 S CA 0.000 58.207 58.200 0.012 0.000 1.107 1 S CB 0.000 63.207 63.200 0.012 0.000 0.593 2 T N 2.955 117.518 114.554 0.015 0.000 2.794 2 T HA 0.483 4.833 4.350 0.001 0.000 0.296 2 T C -0.633 174.078 174.700 0.019 0.000 0.949 2 T CA -0.937 61.173 62.100 0.016 0.000 1.101 2 T CB 0.159 69.035 68.868 0.014 0.000 0.905 2 T HN 0.393 nan 8.240 nan 0.000 0.516 3 P HA -0.071 nan 4.420 nan 0.000 0.216 3 P C 0.024 177.337 177.300 0.023 0.000 1.167 3 P CA 0.854 63.967 63.100 0.023 0.000 0.914 3 P CB -0.074 31.642 31.700 0.028 0.000 0.793 4 S N -1.756 113.959 115.700 0.025 0.000 3.392 4 S HA -0.078 4.392 4.470 0.001 0.000 0.693 4 S C -0.535 174.079 174.600 0.022 0.000 0.620 4 S CA -0.330 57.885 58.200 0.025 0.000 1.452 4 S CB -1.267 61.947 63.200 0.024 0.000 0.988 4 S HN 0.074 nan 8.310 nan 0.000 0.932 5 I N 5.763 126.347 120.570 0.023 0.000 2.474 5 I HA 0.650 4.821 4.170 0.001 0.000 0.294 5 I C 0.612 176.736 176.117 0.013 0.000 1.005 5 I CA -0.854 60.456 61.300 0.017 0.000 1.113 5 I CB 1.440 39.450 38.000 0.016 0.000 1.289 5 I HN 0.532 nan 8.210 nan 0.000 0.436 6 V N 3.650 123.568 119.914 0.007 0.000 2.769 6 V HA 0.619 4.739 4.120 0.001 0.000 0.312 6 V C -0.071 176.018 176.094 -0.009 0.000 1.058 6 V CA -0.818 61.483 62.300 0.001 0.000 0.952 6 V CB 2.232 34.055 31.823 0.001 0.000 1.019 6 V HN 0.492 nan 8.190 nan 0.000 0.445 7 I N 3.769 124.329 120.570 -0.017 0.000 2.278 7 I HA 0.357 4.527 4.170 0.001 0.000 0.296 7 I C 1.587 177.682 176.117 -0.035 0.000 1.121 7 I CA 0.103 61.386 61.300 -0.028 0.000 1.267 7 I CB 1.077 39.054 38.000 -0.039 0.000 1.447 7 I HN 0.941 nan 8.210 nan 0.000 0.509 8 A N 5.017 127.823 122.820 -0.023 0.000 1.858 8 A HA -0.080 4.240 4.320 0.001 0.000 0.216 8 A C 1.181 178.750 177.584 -0.024 0.000 1.190 8 A CA 1.779 53.805 52.037 -0.019 0.000 0.617 8 A CB -0.166 18.831 19.000 -0.006 0.000 0.827 8 A HN 0.681 nan 8.150 nan 0.000 0.443 9 S N -3.655 112.038 115.700 -0.012 0.000 2.720 9 S HA 0.828 5.298 4.470 0.001 0.000 0.287 9 S C -0.622 173.997 174.600 0.031 0.000 1.168 9 S CA -0.128 58.077 58.200 0.009 0.000 0.832 9 S CB 1.421 64.647 63.200 0.044 0.000 1.166 9 S HN 1.865 nan 8.310 nan 0.000 0.493 10 A N -0.437 122.453 122.820 0.117 0.000 2.597 10 A HA 0.959 5.280 4.320 0.001 0.000 0.292 10 A C -0.983 176.779 177.584 0.296 0.000 1.057 10 A CA -0.357 51.785 52.037 0.174 0.000 0.674 10 A CB 0.631 19.718 19.000 0.144 0.000 1.278 10 A HN 2.393 nan 8.150 nan 0.000 0.416 11 A N 0.660 123.594 122.820 0.190 0.000 2.599 11 A HA 0.886 5.206 4.320 0.001 0.000 0.294 11 A C -0.808 176.814 177.584 0.063 0.000 1.055 11 A CA -0.141 51.966 52.037 0.117 0.000 0.683 11 A CB 1.194 20.239 19.000 0.075 0.000 1.278 11 A HN 2.021 nan 8.150 nan 0.000 0.412 12 R N -0.215 120.299 120.500 0.024 0.000 2.771 12 R HA 0.795 5.135 4.340 0.001 0.000 0.274 12 R C 0.002 176.300 176.300 -0.003 0.000 0.987 12 R CA -0.051 56.051 56.100 0.004 0.000 0.908 12 R CB 1.220 31.521 30.300 0.002 0.000 1.213 12 R HN 0.972 nan 8.270 nan 0.000 0.468 13 T N -0.632 113.911 114.554 -0.019 0.000 2.748 13 T HA 0.442 4.793 4.350 0.001 0.000 0.304 13 T C 0.819 175.541 174.700 0.036 0.000 1.041 13 T CA -0.240 61.863 62.100 0.005 0.000 1.033 13 T CB 0.689 69.481 68.868 -0.126 0.000 0.995 13 T HN 0.760 nan 8.240 nan 0.000 0.536 14 A N 0.709 123.597 122.820 0.114 0.000 2.327 14 A HA 0.544 4.864 4.320 0.001 0.000 0.255 14 A C 0.201 177.885 177.584 0.167 0.000 1.099 14 A CA -0.786 51.309 52.037 0.097 0.000 0.801 14 A CB 0.032 19.094 19.000 0.103 0.000 1.062 14 A HN 0.856 nan 8.150 nan 0.000 0.496 15 V N 1.192 121.150 119.914 0.073 0.000 2.383 15 V HA 0.500 4.620 4.120 0.001 0.000 0.275 15 V C 1.046 177.174 176.094 0.057 0.000 1.036 15 V CA 0.064 62.413 62.300 0.081 0.000 0.889 15 V CB 0.792 32.623 31.823 0.013 0.000 0.985 15 V HN 1.083 nan 8.190 nan 0.000 0.459 16 G N 3.241 112.094 108.800 0.090 0.000 2.420 16 G HA2 0.431 4.391 3.960 0.001 0.000 0.284 16 G HA3 0.431 4.391 3.960 0.001 0.000 0.284 16 G C 0.005 174.876 174.900 -0.049 0.000 1.177 16 G CA -0.259 44.772 45.100 -0.115 0.000 0.841 16 G HN 0.627 nan 8.290 nan 0.000 0.527 17 S N -0.119 115.547 115.700 -0.058 0.000 2.603 17 S HA 0.260 4.731 4.470 0.001 0.000 0.268 17 S C -0.077 174.549 174.600 0.043 0.000 1.317 17 S CA -0.418 57.779 58.200 -0.006 0.000 1.012 17 S CB 0.589 63.839 63.200 0.085 0.000 0.926 17 S HN 0.415 nan 8.310 nan 0.000 0.539 18 F N 3.756 123.640 119.950 -0.112 0.000 2.590 18 F HA 0.033 4.560 4.527 0.001 0.000 0.389 18 F C 1.076 176.858 175.800 -0.030 0.000 1.049 18 F CA -0.139 57.821 58.000 -0.067 0.000 1.199 18 F CB -0.657 38.307 39.000 -0.060 0.000 1.058 18 F HN 0.632 nan 8.300 nan 0.000 0.556 19 N N 2.803 121.265 118.700 -0.396 0.000 2.725 19 N HA -0.200 4.540 4.740 0.001 0.000 0.249 19 N C 0.316 175.729 175.510 -0.161 0.000 1.103 19 N CA 0.953 53.793 53.050 -0.349 0.000 0.707 19 N CB -1.319 36.869 38.487 -0.499 0.000 1.043 19 N HN 0.822 nan 8.380 nan 0.000 0.553 20 G N -0.532 108.202 108.800 -0.111 0.000 3.310 20 G HA2 0.616 4.576 3.960 0.001 0.000 0.176 20 G HA3 0.616 4.576 3.960 0.001 0.000 0.176 20 G C 1.165 175.979 174.900 -0.142 0.000 1.307 20 G CA 0.510 45.547 45.100 -0.105 0.000 0.935 20 G HN 0.296 nan 8.290 nan 0.000 0.628 21 A N -0.286 122.385 122.820 -0.248 0.000 1.923 21 A HA -0.119 4.202 4.320 0.001 0.000 0.222 21 A C 1.566 178.994 177.584 -0.261 0.000 1.258 21 A CA 2.205 54.010 52.037 -0.387 0.000 0.670 21 A CB -0.710 17.804 19.000 -0.810 0.000 0.834 21 A HN 0.441 nan 8.150 nan 0.000 0.470 22 F N -0.992 118.925 119.950 -0.055 0.000 2.750 22 F HA 0.537 5.064 4.527 0.000 0.000 0.297 22 F C 1.895 177.642 175.800 -0.088 0.000 1.138 22 F CA -0.792 57.152 58.000 -0.093 0.000 1.346 22 F CB -0.878 38.018 39.000 -0.173 0.000 0.965 22 F HN 0.243 nan 8.300 nan 0.000 0.514 23 A N 0.266 123.114 122.820 0.045 0.000 2.024 23 A HA -0.176 4.145 4.320 0.001 0.000 0.220 23 A C 1.842 179.419 177.584 -0.011 0.000 1.164 23 A CA 1.740 53.760 52.037 -0.027 0.000 0.643 23 A CB -0.322 18.632 19.000 -0.077 0.000 0.806 23 A HN 0.399 nan 8.150 nan 0.000 0.451 24 N N -0.912 117.803 118.700 0.025 0.000 2.238 24 N HA 0.060 4.800 4.740 0.001 0.000 0.235 24 N C -0.831 174.692 175.510 0.022 0.000 1.209 24 N CA 0.108 53.169 53.050 0.017 0.000 0.879 24 N CB 0.853 39.350 38.487 0.017 0.000 1.136 24 N HN 0.180 nan 8.380 nan 0.000 0.517 25 T N 2.957 117.523 114.554 0.019 0.000 2.744 25 T HA 0.319 4.670 4.350 0.001 0.000 0.291 25 T C -2.452 172.179 174.700 -0.116 0.000 0.957 25 T CA -1.195 60.882 62.100 -0.039 0.000 1.002 25 T CB 1.890 70.699 68.868 -0.098 0.000 0.919 25 T HN -0.026 nan 8.240 nan 0.000 0.468 26 P HA 0.139 nan 4.420 nan 0.000 0.267 26 P C 0.558 177.713 177.300 -0.241 0.000 1.200 26 P CA -0.172 62.830 63.100 -0.164 0.000 0.772 26 P CB 0.483 32.029 31.700 -0.257 0.000 0.855 27 A N 3.219 125.960 122.820 -0.132 0.000 1.908 27 A HA -0.240 4.080 4.320 0.001 0.000 0.218 27 A C 1.950 179.450 177.584 -0.141 0.000 1.181 27 A CA 1.797 53.753 52.037 -0.135 0.000 0.627 27 A CB -1.708 17.260 19.000 -0.053 0.000 0.818 27 A HN 0.806 nan 8.150 nan 0.000 0.445 28 H N -0.841 118.192 119.070 -0.063 0.000 2.457 28 H HA -0.013 4.543 4.556 0.000 0.000 0.294 28 H C 1.478 176.792 175.328 -0.024 0.000 1.064 28 H CA 1.362 57.384 56.048 -0.043 0.000 1.330 28 H CB -0.372 29.376 29.762 -0.023 0.000 1.395 28 H HN 0.643 nan 8.280 nan 0.000 0.541 29 E N 1.076 121.005 120.200 -0.452 0.000 2.072 29 E HA -0.046 4.304 4.350 0.001 0.000 0.190 29 E C 2.652 179.254 176.600 0.003 0.000 0.982 29 E CA 0.857 57.158 56.400 -0.165 0.000 0.803 29 E CB 0.117 29.745 29.700 -0.121 0.000 0.755 29 E HN 0.421 nan 8.360 nan 0.000 0.453 30 L N 0.503 121.560 121.223 -0.277 0.000 2.017 30 L HA -0.124 4.217 4.340 0.001 0.000 0.208 30 L C 2.651 179.431 176.870 -0.150 0.000 1.073 30 L CA 1.326 55.919 54.840 -0.412 0.000 0.745 30 L CB -0.934 40.750 42.059 -0.626 0.000 0.894 30 L HN 0.229 nan 8.230 nan 0.000 0.432 31 G N -0.202 108.531 108.800 -0.111 0.000 2.440 31 G HA2 -0.252 3.708 3.960 0.001 0.000 0.218 31 G HA3 -0.252 3.708 3.960 0.001 0.000 0.218 31 G C 1.792 176.690 174.900 -0.004 0.000 1.154 31 G CA 0.906 45.976 45.100 -0.049 0.000 0.767 31 G HN 0.472 nan 8.290 nan 0.000 0.552 32 A N 0.105 122.944 122.820 0.030 0.000 1.902 32 A HA -0.021 4.299 4.320 0.001 0.000 0.217 32 A C 2.511 180.121 177.584 0.045 0.000 1.181 32 A CA 2.437 54.502 52.037 0.047 0.000 0.623 32 A CB -1.014 18.029 19.000 0.071 0.000 0.818 32 A HN 0.288 nan 8.150 nan 0.000 0.443 33 T N -0.451 114.151 114.554 0.081 0.000 2.759 33 T HA -0.118 4.232 4.350 0.001 0.000 0.269 33 T C 1.808 176.540 174.700 0.053 0.000 1.042 33 T CA 1.686 63.839 62.100 0.088 0.000 1.140 33 T CB -0.304 68.705 68.868 0.235 0.000 0.864 33 T HN 0.159 nan 8.240 nan 0.000 0.455 34 V N 0.828 120.762 119.914 0.033 0.000 2.591 34 V HA -0.017 4.104 4.120 0.001 0.000 0.249 34 V C 2.233 178.335 176.094 0.013 0.000 1.053 34 V CA 1.030 63.340 62.300 0.017 0.000 1.068 34 V CB -0.472 31.347 31.823 -0.007 0.000 0.689 34 V HN 0.484 nan 8.190 nan 0.000 0.462 35 I N -0.150 120.425 120.570 0.007 0.000 2.202 35 I HA -0.193 3.978 4.170 0.001 0.000 0.242 35 I C 2.576 178.699 176.117 0.010 0.000 1.091 35 I CA 1.465 62.767 61.300 0.003 0.000 1.368 35 I CB -0.423 37.576 38.000 -0.002 0.000 1.058 35 I HN 0.210 nan 8.210 nan 0.000 0.410 36 S N 0.789 116.497 115.700 0.014 0.000 2.370 36 S HA -0.210 4.261 4.470 0.001 0.000 0.226 36 S C 2.247 176.857 174.600 0.017 0.000 1.033 36 S CA 1.405 59.612 58.200 0.012 0.000 1.011 36 S CB -0.424 62.781 63.200 0.009 0.000 0.852 36 S HN 0.548 nan 8.310 nan 0.000 0.457 37 A N 1.552 124.386 122.820 0.022 0.000 1.858 37 A HA -0.090 4.230 4.320 0.001 0.000 0.216 37 A C 2.493 180.101 177.584 0.039 0.000 1.190 37 A CA 1.932 53.988 52.037 0.030 0.000 0.617 37 A CB -1.196 17.825 19.000 0.035 0.000 0.827 37 A HN 0.571 nan 8.150 nan 0.000 0.443 38 V N -2.423 117.515 119.914 0.039 0.000 2.427 38 V HA -0.165 3.955 4.120 0.001 0.000 0.248 38 V C 2.191 178.304 176.094 0.031 0.000 1.051 38 V CA 1.701 64.027 62.300 0.044 0.000 1.048 38 V CB -1.049 30.795 31.823 0.035 0.000 0.666 38 V HN 0.261 nan 8.190 nan 0.000 0.456 39 L N 0.974 122.210 121.223 0.021 0.000 1.990 39 L HA -0.152 4.189 4.340 0.001 0.000 0.213 39 L C 2.841 179.722 176.870 0.020 0.000 1.072 39 L CA 2.569 57.419 54.840 0.016 0.000 0.755 39 L CB -1.581 40.485 42.059 0.011 0.000 0.889 39 L HN 0.625 nan 8.230 nan 0.000 0.432 40 E N -0.201 120.012 120.200 0.022 0.000 2.208 40 E HA -0.194 4.156 4.350 0.001 0.000 0.193 40 E C 2.276 178.894 176.600 0.030 0.000 0.988 40 E CA 0.720 57.133 56.400 0.022 0.000 0.828 40 E CB 0.106 29.817 29.700 0.018 0.000 0.763 40 E HN 0.396 nan 8.360 nan 0.000 0.478 41 R N -0.174 120.351 120.500 0.041 0.000 2.115 41 R HA 0.009 4.349 4.340 0.001 0.000 0.230 41 R C 2.237 178.565 176.300 0.046 0.000 1.111 41 R CA 1.178 57.312 56.100 0.057 0.000 0.976 41 R CB -0.086 30.268 30.300 0.090 0.000 0.870 41 R HN 0.138 nan 8.270 nan 0.000 0.445 42 A N -0.407 122.434 122.820 0.034 0.000 2.081 42 A HA 0.212 4.532 4.320 0.001 0.000 0.214 42 A C 1.361 178.956 177.584 0.019 0.000 1.158 42 A CA 0.723 52.775 52.037 0.024 0.000 0.724 42 A CB 0.007 19.018 19.000 0.018 0.000 0.826 42 A HN 0.388 nan 8.150 nan 0.000 0.463 43 G N -0.911 107.901 108.800 0.020 0.000 2.198 43 G HA2 -0.142 3.818 3.960 0.001 0.000 0.257 43 G HA3 -0.142 3.818 3.960 0.001 0.000 0.257 43 G C -0.039 174.869 174.900 0.012 0.000 1.042 43 G CA 0.261 45.370 45.100 0.015 0.000 0.791 43 G HN 0.854 nan 8.290 nan 0.000 0.502 44 V N 0.078 119.999 119.914 0.012 0.000 2.581 44 V HA 0.835 4.956 4.120 0.001 0.000 0.303 44 V C 0.774 176.873 176.094 0.009 0.000 1.041 44 V CA -0.389 61.917 62.300 0.010 0.000 0.907 44 V CB 1.792 33.620 31.823 0.009 0.000 0.994 44 V HN 1.119 nan 8.190 nan 0.000 0.442 45 A N 3.000 125.824 122.820 0.008 0.000 2.327 45 A HA 0.695 5.015 4.320 0.001 0.000 0.283 45 A C 1.339 178.927 177.584 0.006 0.000 1.127 45 A CA 0.217 52.258 52.037 0.007 0.000 0.810 45 A CB 0.934 19.937 19.000 0.006 0.000 1.066 45 A HN 1.337 nan 8.150 nan 0.000 0.492 46 A N 2.130 124.954 122.820 0.006 0.000 2.076 46 A HA 0.074 4.394 4.320 0.001 0.000 0.220 46 A C 1.999 179.586 177.584 0.006 0.000 1.160 46 A CA 1.950 53.991 52.037 0.005 0.000 0.653 46 A CB -0.868 18.135 19.000 0.005 0.000 0.801 46 A HN 1.438 nan 8.150 nan 0.000 0.455 47 G N -0.757 108.047 108.800 0.006 0.000 2.625 47 G HA2 -0.074 3.886 3.960 0.001 0.000 0.214 47 G HA3 -0.074 3.886 3.960 0.001 0.000 0.214 47 G C 1.124 176.028 174.900 0.007 0.000 1.132 47 G CA 0.752 45.856 45.100 0.007 0.000 0.782 47 G HN 0.699 nan 8.290 nan 0.000 0.538 48 E N -0.473 119.731 120.200 0.007 0.000 2.481 48 E HA 0.136 4.487 4.350 0.001 0.000 0.198 48 E C 0.023 176.627 176.600 0.008 0.000 1.027 48 E CA -0.345 56.059 56.400 0.008 0.000 0.900 48 E CB 0.988 30.692 29.700 0.007 0.000 0.993 48 E HN 0.165 nan 8.360 nan 0.000 0.482 49 V N 2.340 122.258 119.914 0.007 0.000 2.555 49 V HA -0.020 4.101 4.120 0.001 0.000 0.286 49 V C 0.828 176.929 176.094 0.011 0.000 1.044 49 V CA 0.321 62.624 62.300 0.006 0.000 1.026 49 V CB 1.059 32.883 31.823 0.001 0.000 0.981 49 V HN 0.200 nan 8.190 nan 0.000 0.480 50 N N 2.903 121.612 118.700 0.015 0.000 2.251 50 N HA 0.063 4.803 4.740 0.001 0.000 0.181 50 N C 0.371 175.902 175.510 0.036 0.000 1.019 50 N CA 0.496 53.562 53.050 0.025 0.000 0.862 50 N CB 0.432 38.937 38.487 0.030 0.000 0.992 50 N HN 0.811 nan 8.380 nan 0.000 0.429 51 E N -0.226 119.992 120.200 0.030 0.000 2.378 51 E HA 0.310 4.660 4.350 0.001 0.000 0.283 51 E C -1.958 174.629 176.600 -0.022 0.000 0.979 51 E CA -0.480 55.945 56.400 0.042 0.000 0.795 51 E CB 1.805 31.573 29.700 0.113 0.000 1.221 51 E HN -0.263 nan 8.360 nan 0.000 0.428 52 V N 4.905 124.781 119.914 -0.064 0.000 2.417 52 V HA 0.509 4.629 4.120 0.001 0.000 0.291 52 V C -0.230 175.660 176.094 -0.341 0.000 1.024 52 V CA -0.534 61.678 62.300 -0.147 0.000 0.861 52 V CB 1.357 33.122 31.823 -0.097 0.000 0.985 52 V HN 0.537 nan 8.190 nan 0.000 0.436 53 I N 6.075 126.382 120.570 -0.437 0.000 2.418 53 I HA 0.508 4.678 4.170 0.001 0.000 0.287 53 I C -0.842 174.998 176.117 -0.462 0.000 1.008 53 I CA -0.366 60.483 61.300 -0.752 0.000 1.104 53 I CB 1.625 39.057 38.000 -0.947 0.000 1.264 53 I HN 0.320 nan 8.210 nan 0.000 0.438 54 L N 5.482 126.467 121.223 -0.396 0.000 2.376 54 L HA 0.576 4.917 4.340 0.001 0.000 0.275 54 L C 0.580 177.338 176.870 -0.187 0.000 0.987 54 L CA -0.637 54.067 54.840 -0.227 0.000 0.828 54 L CB 1.993 43.964 42.059 -0.147 0.000 1.249 54 L HN 0.679 nan 8.230 nan 0.000 0.409 55 G N 2.016 110.727 108.800 -0.148 0.000 2.483 55 G HA2 0.397 4.358 3.960 0.001 0.000 0.248 55 G HA3 0.397 4.358 3.960 0.001 0.000 0.248 55 G C -0.786 174.073 174.900 -0.069 0.000 1.248 55 G CA 0.041 45.085 45.100 -0.093 0.000 0.838 55 G HN 0.645 nan 8.290 nan 0.000 0.566 56 Q N 1.077 120.850 119.800 -0.044 0.000 2.429 56 Q HA 0.221 4.561 4.340 0.001 0.000 0.247 56 Q C -0.518 175.467 176.000 -0.025 0.000 0.915 56 Q CA -0.706 55.074 55.803 -0.037 0.000 0.971 56 Q CB 1.623 30.344 28.738 -0.028 0.000 1.468 56 Q HN 0.296 nan 8.270 nan 0.000 0.439 57 V N 3.983 123.876 119.914 -0.035 0.000 2.878 57 V HA 0.110 4.230 4.120 0.001 0.000 0.250 57 V C 0.574 176.652 176.094 -0.027 0.000 1.075 57 V CA 0.779 63.060 62.300 -0.032 0.000 1.096 57 V CB 0.181 31.975 31.823 -0.050 0.000 0.724 57 V HN 0.674 nan 8.190 nan 0.000 0.467 58 L N 1.535 122.742 121.223 -0.026 0.000 2.529 58 L HA 0.343 4.684 4.340 0.001 0.000 0.246 58 L C -2.175 174.692 176.870 -0.005 0.000 1.394 58 L CA -0.759 54.070 54.840 -0.018 0.000 0.906 58 L CB 1.561 43.607 42.059 -0.022 0.000 1.170 58 L HN 0.149 nan 8.230 nan 0.000 0.501 59 P HA 0.123 nan 4.420 nan 0.000 0.261 59 P C 0.597 177.907 177.300 0.017 0.000 1.268 59 P CA 0.023 63.130 63.100 0.011 0.000 0.833 59 P CB 0.510 32.217 31.700 0.012 0.000 1.231 60 A N 0.693 123.521 122.820 0.014 0.000 2.488 60 A HA 0.466 4.787 4.320 0.001 0.000 0.249 60 A C 1.595 179.196 177.584 0.028 0.000 1.083 60 A CA 0.721 52.770 52.037 0.020 0.000 0.768 60 A CB -1.070 17.940 19.000 0.017 0.000 1.017 60 A HN 0.350 nan 8.150 nan 0.000 0.496 61 G N 1.507 110.325 108.800 0.030 0.000 2.199 61 G HA2 -0.287 3.674 3.960 0.001 0.000 0.254 61 G HA3 -0.287 3.674 3.960 0.001 0.000 0.254 61 G C 0.741 175.663 174.900 0.038 0.000 0.982 61 G CA 0.787 45.908 45.100 0.035 0.000 0.632 61 G HN 0.850 nan 8.290 nan 0.000 0.529 62 E N 0.512 120.736 120.200 0.039 0.000 2.481 62 E HA 0.402 4.752 4.350 0.001 0.000 0.195 62 E C 1.524 178.135 176.600 0.019 0.000 1.047 62 E CA 1.045 57.477 56.400 0.053 0.000 0.867 62 E CB -0.170 29.575 29.700 0.076 0.000 0.858 62 E HN 1.678 nan 8.360 nan 0.000 0.513 63 G N 0.718 109.522 108.800 0.008 0.000 2.660 63 G HA2 -0.279 3.681 3.960 0.001 0.000 0.247 63 G HA3 -0.279 3.681 3.960 0.001 0.000 0.247 63 G C -0.794 174.094 174.900 -0.020 0.000 1.328 63 G CA -0.517 44.577 45.100 -0.010 0.000 0.884 63 G HN 0.266 nan 8.290 nan 0.000 0.531 64 Q N 0.215 120.000 119.800 -0.025 0.000 2.304 64 Q HA 0.139 4.480 4.340 0.001 0.000 0.301 64 Q C 1.118 177.101 176.000 -0.028 0.000 1.063 64 Q CA 0.733 56.524 55.803 -0.020 0.000 0.947 64 Q CB 0.180 28.907 28.738 -0.019 0.000 1.201 64 Q HN 0.907 nan 8.270 nan 0.000 0.389 65 N N 3.740 122.437 118.700 -0.005 0.000 2.843 65 N HA -0.180 4.560 4.740 0.001 0.000 0.303 65 N C -2.243 173.256 175.510 -0.020 0.000 1.092 65 N CA -0.041 53.013 53.050 0.007 0.000 0.802 65 N CB 0.090 38.595 38.487 0.029 0.000 0.984 65 N HN 0.371 nan 8.380 nan 0.000 0.595 66 P HA -0.079 nan 4.420 nan 0.000 0.221 66 P C 1.054 178.342 177.300 -0.019 0.000 1.145 66 P CA 1.609 64.683 63.100 -0.044 0.000 0.795 66 P CB -0.007 31.702 31.700 0.016 0.000 0.775 67 A N 0.168 122.981 122.820 -0.012 0.000 1.933 67 A HA -0.224 4.096 4.320 0.001 0.000 0.218 67 A C 2.414 179.985 177.584 -0.021 0.000 1.175 67 A CA 1.882 53.903 52.037 -0.027 0.000 0.628 67 A CB -1.039 17.928 19.000 -0.056 0.000 0.814 67 A HN 0.031 nan 8.150 nan 0.000 0.444 68 R N 0.077 120.569 120.500 -0.013 0.000 2.115 68 R HA -0.081 4.259 4.340 0.001 0.000 0.230 68 R C 2.145 178.422 176.300 -0.038 0.000 1.111 68 R CA 1.936 58.028 56.100 -0.013 0.000 0.976 68 R CB -0.550 29.749 30.300 -0.002 0.000 0.870 68 R HN 0.701 nan 8.270 nan 0.000 0.445 69 Q N -0.684 119.063 119.800 -0.089 0.000 2.079 69 Q HA -0.026 4.314 4.340 0.001 0.000 0.200 69 Q C 2.110 178.098 176.000 -0.019 0.000 0.974 69 Q CA 1.528 57.233 55.803 -0.163 0.000 0.840 69 Q CB -0.178 28.240 28.738 -0.534 0.000 0.898 69 Q HN 0.439 nan 8.270 nan 0.000 0.430 70 A N 1.352 124.205 122.820 0.055 0.000 1.898 70 A HA -0.100 4.220 4.320 0.001 0.000 0.216 70 A C 2.341 179.953 177.584 0.046 0.000 1.181 70 A CA 1.539 53.638 52.037 0.103 0.000 0.620 70 A CB -0.819 18.226 19.000 0.074 0.000 0.819 70 A HN 0.383 nan 8.150 nan 0.000 0.442 71 A N -0.804 122.024 122.820 0.013 0.000 1.883 71 A HA -0.149 4.172 4.320 0.001 0.000 0.217 71 A C 2.238 179.829 177.584 0.011 0.000 1.186 71 A CA 2.016 54.055 52.037 0.004 0.000 0.624 71 A CB -0.478 18.519 19.000 -0.005 0.000 0.822 71 A HN 0.445 nan 8.150 nan 0.000 0.444 72 M N -1.018 118.588 119.600 0.010 0.000 2.200 72 M HA -0.064 4.416 4.480 0.001 0.000 0.265 72 M C 2.168 178.479 176.300 0.019 0.000 1.066 72 M CA 1.743 57.048 55.300 0.009 0.000 1.127 72 M CB -0.792 31.807 32.600 -0.002 0.000 1.379 72 M HN 0.560 nan 8.290 nan 0.000 0.420 73 K N 0.763 121.186 120.400 0.038 0.000 2.057 73 K HA -0.071 4.249 4.320 0.001 0.000 0.207 73 K C 1.748 178.368 176.600 0.033 0.000 1.049 73 K CA 1.584 57.901 56.287 0.050 0.000 0.931 73 K CB -0.096 32.463 32.500 0.098 0.000 0.714 73 K HN 0.222 nan 8.250 nan 0.000 0.440 74 A N -0.079 122.760 122.820 0.031 0.000 2.248 74 A HA 0.115 4.435 4.320 0.001 0.000 0.210 74 A C 1.349 178.940 177.584 0.012 0.000 1.174 74 A CA 1.086 53.135 52.037 0.020 0.000 0.750 74 A CB -0.702 18.309 19.000 0.018 0.000 0.780 74 A HN 0.642 nan 8.150 nan 0.000 0.478 75 G N -1.840 106.967 108.800 0.012 0.000 2.131 75 G HA2 -0.174 3.786 3.960 0.001 0.000 0.223 75 G HA3 -0.174 3.786 3.960 0.001 0.000 0.223 75 G C 0.092 174.996 174.900 0.007 0.000 0.990 75 G CA -0.014 45.090 45.100 0.008 0.000 0.671 75 G HN 0.797 nan 8.290 nan 0.000 0.521 76 V N 2.804 122.722 119.914 0.007 0.000 2.521 76 V HA 0.348 4.468 4.120 0.001 0.000 0.286 76 V C -0.721 175.377 176.094 0.007 0.000 1.034 76 V CA -0.784 61.520 62.300 0.006 0.000 1.045 76 V CB 0.916 32.741 31.823 0.004 0.000 0.974 76 V HN 0.321 nan 8.190 nan 0.000 0.480 77 P HA 0.089 nan 4.420 nan 0.000 0.272 77 P C 0.571 177.876 177.300 0.009 0.000 1.223 77 P CA -0.411 62.693 63.100 0.008 0.000 0.784 77 P CB 0.562 32.266 31.700 0.008 0.000 0.923 78 Q N 0.857 120.662 119.800 0.008 0.000 2.308 78 Q HA -0.216 4.124 4.340 0.001 0.000 0.209 78 Q C 0.623 176.630 176.000 0.012 0.000 0.985 78 Q CA 1.744 57.553 55.803 0.009 0.000 0.881 78 Q CB -0.530 28.212 28.738 0.006 0.000 0.917 78 Q HN 0.412 nan 8.270 nan 0.000 0.443 79 E N 1.210 121.417 120.200 0.012 0.000 2.358 79 E HA 0.153 4.503 4.350 0.001 0.000 0.195 79 E C 0.508 177.119 176.600 0.019 0.000 1.010 79 E CA 0.629 57.037 56.400 0.013 0.000 0.856 79 E CB 0.109 29.816 29.700 0.011 0.000 0.795 79 E HN 0.518 nan 8.360 nan 0.000 0.504 80 A N 0.786 123.619 122.820 0.021 0.000 2.310 80 A HA 0.464 4.785 4.320 0.001 0.000 0.260 80 A C 0.644 178.252 177.584 0.040 0.000 1.112 80 A CA -0.037 52.017 52.037 0.028 0.000 0.804 80 A CB 0.191 19.205 19.000 0.023 0.000 1.081 80 A HN 0.187 nan 8.150 nan 0.000 0.499 81 T N -2.756 111.834 114.554 0.061 0.000 2.910 81 T HA 0.832 5.182 4.350 0.001 0.000 0.287 81 T C -0.464 174.306 174.700 0.116 0.000 1.050 81 T CA -0.147 62.009 62.100 0.094 0.000 1.011 81 T CB 1.757 70.696 68.868 0.119 0.000 1.195 81 T HN 2.106 nan 8.240 nan 0.000 0.540 82 A N 1.016 123.939 122.820 0.171 0.000 2.577 82 A HA 0.708 5.029 4.320 0.001 0.000 0.297 82 A C -1.754 175.984 177.584 0.258 0.000 1.060 82 A CA -1.092 51.022 52.037 0.129 0.000 0.697 82 A CB 1.215 20.239 19.000 0.039 0.000 1.281 82 A HN 1.164 nan 8.150 nan 0.000 0.402 83 W N 1.116 122.405 121.300 -0.018 0.000 3.146 83 W HA 0.740 5.401 4.660 0.000 0.000 0.319 83 W C -0.362 176.145 176.519 -0.020 0.000 1.258 83 W CA -0.812 56.522 57.345 -0.019 0.000 1.189 83 W CB 0.978 30.427 29.460 -0.019 0.000 1.412 83 W HN 1.305 nan 8.180 nan 0.000 0.567 84 G N 1.247 110.162 108.800 0.191 0.000 2.489 84 G HA2 0.826 4.786 3.960 0.001 0.000 0.327 84 G HA3 0.826 4.786 3.960 0.001 0.000 0.327 84 G C -1.212 173.804 174.900 0.193 0.000 1.189 84 G CA -1.037 44.097 45.100 0.057 0.000 0.962 84 G HN 0.615 nan 8.290 nan 0.000 0.486 85 M N -0.445 119.203 119.600 0.080 0.000 2.622 85 M HA 0.658 5.138 4.480 0.001 0.000 0.276 85 M C -1.433 174.897 176.300 0.051 0.000 1.265 85 M CA -1.205 54.173 55.300 0.130 0.000 0.850 85 M CB 2.294 35.017 32.600 0.205 0.000 1.720 85 M HN 0.358 nan 8.290 nan 0.000 0.465 86 N N 0.779 119.514 118.700 0.059 0.000 2.581 86 N HA 0.307 5.047 4.740 0.001 0.000 0.279 86 N C -1.805 173.730 175.510 0.042 0.000 1.124 86 N CA -0.109 52.961 53.050 0.033 0.000 0.833 86 N CB 1.645 40.147 38.487 0.025 0.000 1.338 86 N HN 0.928 nan 8.380 nan 0.000 0.533 87 Q N 5.263 125.085 119.800 0.037 0.000 2.404 87 Q HA 0.340 4.680 4.340 0.001 0.000 0.368 87 Q C 0.352 176.378 176.000 0.042 0.000 0.939 87 Q CA -0.363 55.469 55.803 0.049 0.000 1.099 87 Q CB -0.097 28.675 28.738 0.057 0.000 1.284 87 Q HN 0.770 nan 8.270 nan 0.000 0.421 88 L N -1.205 120.033 121.223 0.026 0.000 6.328 88 L HA -0.454 3.887 4.340 0.001 0.000 0.053 88 L C 1.446 178.323 176.870 0.011 0.000 2.032 88 L CA 1.297 56.145 54.840 0.013 0.000 1.701 88 L CB -1.496 40.582 42.059 0.030 0.000 2.706 88 L HN 0.439 nan 8.230 nan 0.000 1.012 89 A N 0.122 122.964 122.820 0.037 0.000 2.070 89 A HA 0.004 4.325 4.320 0.001 0.000 0.220 89 A C 1.995 179.627 177.584 0.080 0.000 1.159 89 A CA 2.139 54.219 52.037 0.071 0.000 0.656 89 A CB -1.118 18.003 19.000 0.202 0.000 0.800 89 A HN 0.922 nan 8.150 nan 0.000 0.453 90 G N -0.733 108.110 108.800 0.072 0.000 2.470 90 G HA2 -0.099 3.861 3.960 0.001 0.000 0.220 90 G HA3 -0.099 3.861 3.960 0.001 0.000 0.220 90 G C 1.664 176.582 174.900 0.029 0.000 1.121 90 G CA 1.130 46.268 45.100 0.064 0.000 0.766 90 G HN 0.490 nan 8.290 nan 0.000 0.553 91 S N 0.648 116.355 115.700 0.011 0.000 2.359 91 S HA -0.094 4.377 4.470 0.001 0.000 0.224 91 S C 2.496 177.069 174.600 -0.045 0.000 1.035 91 S CA 1.296 59.486 58.200 -0.017 0.000 1.018 91 S CB -0.505 62.681 63.200 -0.023 0.000 0.876 91 S HN 0.517 nan 8.310 nan 0.000 0.448 92 G N 0.716 109.493 108.800 -0.037 0.000 2.421 92 G HA2 -0.053 3.907 3.960 0.001 0.000 0.217 92 G HA3 -0.053 3.907 3.960 0.001 0.000 0.217 92 G C 1.348 176.217 174.900 -0.053 0.000 1.143 92 G CA 0.436 45.506 45.100 -0.052 0.000 0.784 92 G HN 0.403 nan 8.290 nan 0.000 0.541 93 L N 0.116 121.321 121.223 -0.030 0.000 2.209 93 L HA 0.354 4.695 4.340 0.001 0.000 0.207 93 L C 2.594 179.414 176.870 -0.084 0.000 1.094 93 L CA 1.099 55.920 54.840 -0.033 0.000 0.790 93 L CB -0.254 41.813 42.059 0.013 0.000 0.932 93 L HN 0.127 nan 8.230 nan 0.000 0.447 94 R N 0.268 120.717 120.500 -0.084 0.000 2.120 94 R HA -0.034 4.306 4.340 0.001 0.000 0.234 94 R C 2.090 178.262 176.300 -0.214 0.000 1.123 94 R CA 1.566 57.568 56.100 -0.163 0.000 0.975 94 R CB -0.742 29.506 30.300 -0.087 0.000 0.866 94 R HN 0.435 nan 8.270 nan 0.000 0.446 95 A N -0.358 122.361 122.820 -0.168 0.000 1.930 95 A HA -0.065 4.255 4.320 0.001 0.000 0.217 95 A C 2.260 179.716 177.584 -0.212 0.000 1.175 95 A CA 1.560 53.471 52.037 -0.211 0.000 0.627 95 A CB -0.587 18.279 19.000 -0.224 0.000 0.815 95 A HN 0.173 nan 8.150 nan 0.000 0.443 96 V N -0.079 119.729 119.914 -0.177 0.000 2.332 96 V HA -0.284 3.836 4.120 0.001 0.000 0.248 96 V C 3.036 179.007 176.094 -0.206 0.000 1.055 96 V CA 2.014 64.221 62.300 -0.155 0.000 1.038 96 V CB -1.234 30.527 31.823 -0.104 0.000 0.651 96 V HN 0.616 nan 8.190 nan 0.000 0.450 97 A N -0.448 122.174 122.820 -0.329 0.000 1.898 97 A HA -0.123 4.197 4.320 0.001 0.000 0.216 97 A C 2.205 179.520 177.584 -0.449 0.000 1.181 97 A CA 1.617 53.313 52.037 -0.569 0.000 0.620 97 A CB -0.517 17.743 19.000 -1.234 0.000 0.819 97 A HN 0.499 nan 8.150 nan 0.000 0.442 98 L N -0.667 120.356 121.223 -0.333 0.000 2.131 98 L HA -0.119 4.222 4.340 0.001 0.000 0.210 98 L C 2.722 179.569 176.870 -0.039 0.000 1.092 98 L CA 0.946 55.708 54.840 -0.129 0.000 0.759 98 L CB -0.508 41.548 42.059 -0.004 0.000 0.903 98 L HN 0.504 nan 8.230 nan 0.000 0.435 99 G N -0.722 108.024 108.800 -0.091 0.000 2.403 99 G HA2 -0.257 3.704 3.960 0.001 0.000 0.216 99 G HA3 -0.257 3.704 3.960 0.001 0.000 0.216 99 G C 1.595 176.476 174.900 -0.032 0.000 1.154 99 G CA 0.404 45.473 45.100 -0.051 0.000 0.784 99 G HN 0.163 nan 8.290 nan 0.000 0.538 100 M N 0.545 120.108 119.600 -0.061 0.000 2.159 100 M HA -0.075 4.405 4.480 0.001 0.000 0.263 100 M C 2.366 178.670 176.300 0.006 0.000 1.063 100 M CA 1.580 56.863 55.300 -0.029 0.000 1.110 100 M CB -0.683 31.890 32.600 -0.044 0.000 1.374 100 M HN 0.318 nan 8.290 nan 0.000 0.411 101 Q N -0.303 119.499 119.800 0.004 0.000 2.119 101 Q HA -0.177 4.163 4.340 0.001 0.000 0.201 101 Q C 2.016 178.046 176.000 0.050 0.000 0.972 101 Q CA 1.346 57.177 55.803 0.046 0.000 0.847 101 Q CB -0.082 28.690 28.738 0.057 0.000 0.903 101 Q HN 0.584 nan 8.270 nan 0.000 0.433 102 Q N 0.342 120.174 119.800 0.052 0.000 2.124 102 Q HA -0.131 4.210 4.340 0.001 0.000 0.202 102 Q C 2.022 178.048 176.000 0.042 0.000 0.977 102 Q CA 1.227 57.066 55.803 0.060 0.000 0.850 102 Q CB -0.210 28.579 28.738 0.084 0.000 0.901 102 Q HN 0.477 nan 8.270 nan 0.000 0.429 103 I N 0.585 121.175 120.570 0.033 0.000 2.406 103 I HA -0.144 4.027 4.170 0.001 0.000 0.249 103 I C 2.263 178.397 176.117 0.028 0.000 1.122 103 I CA 0.833 62.149 61.300 0.026 0.000 1.431 103 I CB -0.329 37.682 38.000 0.018 0.000 1.087 103 I HN 0.043 nan 8.210 nan 0.000 0.424 104 A N 0.570 123.411 122.820 0.035 0.000 2.015 104 A HA -0.161 4.160 4.320 0.001 0.000 0.219 104 A C 2.263 179.868 177.584 0.035 0.000 1.163 104 A CA 2.056 54.116 52.037 0.038 0.000 0.646 104 A CB -0.946 18.085 19.000 0.052 0.000 0.806 104 A HN 0.502 nan 8.150 nan 0.000 0.448 105 T N -4.910 109.666 114.554 0.036 0.000 3.086 105 T HA 0.424 4.774 4.350 0.001 0.000 0.250 105 T C 1.333 176.047 174.700 0.025 0.000 1.074 105 T CA 1.013 63.131 62.100 0.031 0.000 0.988 105 T CB 0.319 69.207 68.868 0.034 0.000 0.988 105 T HN 1.582 nan 8.240 nan 0.000 0.530 106 G N 1.574 110.388 108.800 0.024 0.000 2.175 106 G HA2 -0.231 3.729 3.960 0.001 0.000 0.244 106 G HA3 -0.231 3.729 3.960 0.001 0.000 0.244 106 G C 0.549 175.461 174.900 0.020 0.000 0.982 106 G CA 0.251 45.363 45.100 0.020 0.000 0.641 106 G HN 0.521 nan 8.290 nan 0.000 0.527 107 D N 0.411 120.826 120.400 0.025 0.000 2.289 107 D HA 0.405 5.046 4.640 0.001 0.000 0.207 107 D C 1.328 177.647 176.300 0.032 0.000 0.966 107 D CA 1.504 55.520 54.000 0.027 0.000 0.868 107 D CB 0.395 41.213 40.800 0.030 0.000 0.943 107 D HN 1.013 nan 8.370 nan 0.000 0.514 108 A N -0.550 122.290 122.820 0.032 0.000 2.594 108 A HA 0.487 4.807 4.320 0.001 0.000 0.295 108 A C 0.523 178.121 177.584 0.023 0.000 1.071 108 A CA -0.492 51.564 52.037 0.031 0.000 0.685 108 A CB 1.606 20.630 19.000 0.041 0.000 1.285 108 A HN -0.116 nan 8.150 nan 0.000 0.405 109 S N 0.112 115.823 115.700 0.019 0.000 2.404 109 S HA 0.307 4.777 4.470 0.001 0.000 0.223 109 S C 0.432 175.039 174.600 0.012 0.000 1.040 109 S CA 0.938 59.147 58.200 0.015 0.000 0.957 109 S CB -0.091 63.116 63.200 0.013 0.000 0.826 109 S HN 0.572 nan 8.310 nan 0.000 0.491 110 I N 1.883 122.460 120.570 0.011 0.000 2.586 110 I HA 0.352 4.522 4.170 0.001 0.000 0.288 110 I C -1.584 174.534 176.117 0.001 0.000 1.147 110 I CA -0.366 60.937 61.300 0.005 0.000 1.047 110 I CB 2.099 40.102 38.000 0.005 0.000 1.244 110 I HN 0.055 nan 8.210 nan 0.000 0.429 111 I N 6.541 127.105 120.570 -0.009 0.000 2.509 111 I HA 0.433 4.604 4.170 0.001 0.000 0.293 111 I C -0.187 175.907 176.117 -0.038 0.000 1.020 111 I CA -0.858 60.428 61.300 -0.024 0.000 1.088 111 I CB 2.269 40.251 38.000 -0.030 0.000 1.267 111 I HN 0.098 nan 8.210 nan 0.000 0.430 112 V N 4.942 124.825 119.914 -0.051 0.000 2.394 112 V HA 0.788 4.909 4.120 0.001 0.000 0.282 112 V C 0.314 176.345 176.094 -0.106 0.000 1.031 112 V CA -0.448 61.815 62.300 -0.061 0.000 0.881 112 V CB 1.327 33.122 31.823 -0.047 0.000 0.982 112 V HN 0.900 nan 8.190 nan 0.000 0.451 113 A N 3.330 126.087 122.820 -0.105 0.000 2.475 113 A HA 1.053 5.373 4.320 0.001 0.000 0.301 113 A C 0.059 177.574 177.584 -0.115 0.000 1.059 113 A CA 0.090 52.039 52.037 -0.147 0.000 0.710 113 A CB 2.147 21.052 19.000 -0.159 0.000 1.288 113 A HN 1.484 nan 8.150 nan 0.000 0.408 114 G N -0.730 107.990 108.800 -0.134 0.000 2.452 114 G HA2 0.661 4.621 3.960 0.001 0.000 0.224 114 G HA3 0.661 4.621 3.960 0.001 0.000 0.224 114 G C -0.289 174.547 174.900 -0.107 0.000 1.208 114 G CA 0.459 45.502 45.100 -0.096 0.000 0.946 114 G HN 1.970 nan 8.290 nan 0.000 0.481 115 G N -0.746 108.005 108.800 -0.083 0.000 2.695 115 G HA2 0.787 4.747 3.960 0.001 0.000 0.290 115 G HA3 0.787 4.747 3.960 0.001 0.000 0.290 115 G C -0.640 174.213 174.900 -0.079 0.000 1.410 115 G CA -0.022 45.028 45.100 -0.084 0.000 0.844 115 G HN 1.474 nan 8.290 nan 0.000 0.478 116 M N -0.501 119.051 119.600 -0.079 0.000 2.484 116 M HA 0.916 5.397 4.480 0.001 0.000 0.289 116 M C -1.738 174.513 176.300 -0.083 0.000 1.206 116 M CA -0.934 54.312 55.300 -0.089 0.000 0.892 116 M CB 2.848 35.395 32.600 -0.088 0.000 1.712 116 M HN 0.432 nan 8.290 nan 0.000 0.462 117 E N 0.885 121.028 120.200 -0.094 0.000 2.321 117 E HA 0.469 4.819 4.350 0.001 0.000 0.281 117 E C -1.938 174.616 176.600 -0.077 0.000 0.910 117 E CA -0.163 56.189 56.400 -0.079 0.000 0.770 117 E CB 2.499 32.149 29.700 -0.084 0.000 1.225 117 E HN 0.722 nan 8.360 nan 0.000 0.417 118 S N 4.972 120.640 115.700 -0.054 0.000 2.577 118 S HA 0.293 4.763 4.470 0.001 0.000 0.294 118 S C 0.638 175.249 174.600 0.019 0.000 1.161 118 S CA -0.410 57.775 58.200 -0.024 0.000 1.143 118 S CB 0.205 63.380 63.200 -0.041 0.000 0.991 118 S HN 0.709 nan 8.310 nan 0.000 0.475 119 M N 2.431 122.063 119.600 0.053 0.000 2.394 119 M HA -0.020 4.460 4.480 0.001 0.000 0.264 119 M C 2.111 178.575 176.300 0.272 0.000 1.073 119 M CA 0.747 56.117 55.300 0.118 0.000 1.111 119 M CB -0.293 32.349 32.600 0.069 0.000 1.401 119 M HN 0.543 nan 8.290 nan 0.000 0.448 120 S N 0.450 116.265 115.700 0.193 0.000 2.356 120 S HA -0.011 4.459 4.470 0.001 0.000 0.223 120 S C 1.765 176.381 174.600 0.028 0.000 1.032 120 S CA 1.119 59.347 58.200 0.047 0.000 1.005 120 S CB -0.045 63.137 63.200 -0.030 0.000 0.867 120 S HN 0.418 nan 8.310 nan 0.000 0.449 121 M N 0.965 120.585 119.600 0.034 0.000 2.561 121 M HA 0.303 4.783 4.480 0.001 0.000 0.238 121 M C 0.734 177.056 176.300 0.037 0.000 1.131 121 M CA -0.202 55.113 55.300 0.024 0.000 1.046 121 M CB -1.366 31.241 32.600 0.012 0.000 1.532 121 M HN 0.145 nan 8.290 nan 0.000 0.497 122 A N 3.693 126.540 122.820 0.045 0.000 2.545 122 A HA 0.291 4.612 4.320 0.001 0.000 0.253 122 A C -1.893 175.705 177.584 0.023 0.000 1.074 122 A CA -0.684 51.369 52.037 0.026 0.000 0.760 122 A CB -0.864 18.144 19.000 0.014 0.000 1.005 122 A HN 0.175 nan 8.150 nan 0.000 0.506 123 P HA 0.342 nan 4.420 nan 0.000 0.277 123 P C -0.682 176.626 177.300 0.013 0.000 1.271 123 P CA -0.254 62.889 63.100 0.072 0.000 0.795 123 P CB 0.548 32.294 31.700 0.077 0.000 1.101 124 H N -1.525 117.578 119.070 0.054 0.000 2.483 124 H HA 0.490 5.046 4.556 0.001 0.000 0.338 124 H C 0.145 175.512 175.328 0.065 0.000 1.152 124 H CA -0.053 56.031 56.048 0.060 0.000 1.264 124 H CB 0.599 30.394 29.762 0.056 0.000 1.510 124 H HN 0.618 nan 8.280 nan 0.000 0.530 125 C N 0.854 120.263 119.300 0.182 0.000 3.080 125 C HA 0.992 5.452 4.460 0.001 0.000 0.307 125 C C -0.725 174.366 174.990 0.169 0.000 1.311 125 C CA -0.707 58.398 59.018 0.145 0.000 1.533 125 C CB 0.756 28.552 27.740 0.094 0.000 1.970 125 C HN 0.991 nan 8.230 nan 0.000 0.467 126 A N 0.673 123.593 122.820 0.166 0.000 2.520 126 A HA 0.662 4.983 4.320 0.001 0.000 0.298 126 A C -1.099 176.548 177.584 0.105 0.000 1.051 126 A CA -0.260 51.883 52.037 0.177 0.000 0.690 126 A CB 0.773 19.968 19.000 0.326 0.000 1.281 126 A HN 1.231 nan 8.150 nan 0.000 0.402 127 H N 2.645 121.709 119.070 -0.010 0.000 2.878 127 H HA 0.473 5.030 4.556 0.001 0.000 0.290 127 H C -0.671 174.577 175.328 -0.134 0.000 1.065 127 H CA 0.298 56.314 56.048 -0.052 0.000 1.477 127 H CB 0.613 30.352 29.762 -0.038 0.000 1.484 127 H HN 0.543 nan 8.280 nan 0.000 0.504 128 L N 5.288 126.195 121.223 -0.527 0.000 3.429 128 L HA 0.176 4.516 4.340 0.001 0.000 0.311 128 L C 2.027 178.646 176.870 -0.419 0.000 1.274 128 L CA -0.091 54.466 54.840 -0.473 0.000 1.037 128 L CB 0.317 42.181 42.059 -0.325 0.000 1.433 128 L HN 0.578 nan 8.230 nan 0.000 0.614 129 R N 0.335 120.503 120.500 -0.554 0.000 2.057 129 R HA -0.035 4.305 4.340 0.001 0.000 0.229 129 R C 2.243 178.412 176.300 -0.220 0.000 1.136 129 R CA 1.498 57.418 56.100 -0.300 0.000 0.952 129 R CB -0.498 29.687 30.300 -0.192 0.000 0.848 129 R HN 0.373 nan 8.270 nan 0.000 0.430 130 G N 0.517 109.174 108.800 -0.238 0.000 2.505 130 G HA2 -0.072 3.888 3.960 0.001 0.000 0.220 130 G HA3 -0.072 3.888 3.960 0.001 0.000 0.220 130 G C 0.653 175.471 174.900 -0.137 0.000 1.145 130 G CA 0.996 46.015 45.100 -0.135 0.000 0.761 130 G HN 0.694 nan 8.290 nan 0.000 0.571 131 G N -2.392 106.289 108.800 -0.200 0.000 2.699 131 G HA2 0.134 4.095 3.960 0.001 0.000 0.686 131 G HA3 0.134 4.095 3.960 0.001 0.000 0.686 131 G C -0.714 174.092 174.900 -0.157 0.000 1.301 131 G CA -0.429 44.564 45.100 -0.179 0.000 0.816 131 G HN 1.051 nan 8.290 nan 0.000 0.595 132 V N 2.120 121.948 119.914 -0.143 0.000 2.284 132 V HA 0.308 4.429 4.120 0.001 0.000 0.274 132 V C 1.385 177.468 176.094 -0.018 0.000 1.023 132 V CA -0.204 62.039 62.300 -0.094 0.000 0.808 132 V CB 0.987 32.730 31.823 -0.132 0.000 1.035 132 V HN 0.851 nan 8.190 nan 0.000 0.445 133 K N 3.945 124.336 120.400 -0.014 0.000 2.097 133 K HA 0.056 4.376 4.320 0.001 0.000 0.206 133 K C 0.577 177.188 176.600 0.018 0.000 1.049 133 K CA 1.333 57.620 56.287 0.000 0.000 0.933 133 K CB 0.098 32.596 32.500 -0.004 0.000 0.717 133 K HN 0.780 nan 8.250 nan 0.000 0.442 134 M N -2.963 116.654 119.600 0.030 0.000 2.643 134 M HA 0.495 4.976 4.480 0.001 0.000 0.276 134 M C -1.222 175.117 176.300 0.065 0.000 1.200 134 M CA -0.501 54.826 55.300 0.045 0.000 0.863 134 M CB 2.399 35.018 32.600 0.032 0.000 1.711 134 M HN 0.117 nan 8.290 nan 0.000 0.492 135 G N 1.471 110.317 108.800 0.076 0.000 2.697 135 G HA2 0.031 3.991 3.960 0.001 0.000 0.686 135 G HA3 0.031 3.991 3.960 0.001 0.000 0.686 135 G C -1.685 173.297 174.900 0.137 0.000 1.179 135 G CA -0.656 44.496 45.100 0.086 0.000 0.765 135 G HN 0.971 nan 8.290 nan 0.000 0.649 136 D N 0.067 120.516 120.400 0.082 0.000 2.382 136 D HA 0.577 5.218 4.640 0.001 0.000 0.240 136 D C 0.703 177.088 176.300 0.142 0.000 1.146 136 D CA 0.984 55.001 54.000 0.028 0.000 0.897 136 D CB 0.612 41.396 40.800 -0.025 0.000 1.197 136 D HN 0.644 nan 8.370 nan 0.000 0.432 137 F N -2.002 117.957 119.950 0.014 0.000 2.640 137 F HA 0.574 5.101 4.527 -0.000 0.000 0.324 137 F C -0.246 175.569 175.800 0.026 0.000 1.077 137 F CA -1.362 56.650 58.000 0.020 0.000 0.965 137 F CB 1.268 40.278 39.000 0.017 0.000 1.351 137 F HN -0.135 nan 8.300 nan 0.000 0.487 138 K N 1.850 122.387 120.400 0.227 0.000 2.172 138 K HA 0.429 4.749 4.320 0.001 0.000 0.276 138 K C -0.816 175.898 176.600 0.190 0.000 1.013 138 K CA -0.821 55.535 56.287 0.114 0.000 0.913 138 K CB 1.177 33.749 32.500 0.119 0.000 1.055 138 K HN 0.549 nan 8.250 nan 0.000 0.461 139 M N 4.614 124.267 119.600 0.089 0.000 2.063 139 M HA 0.277 4.757 4.480 0.001 0.000 0.348 139 M C -0.467 175.960 176.300 0.211 0.000 1.180 139 M CA -0.633 54.758 55.300 0.152 0.000 1.059 139 M CB 0.564 33.197 32.600 0.055 0.000 1.544 139 M HN 0.348 nan 8.290 nan 0.000 0.447 140 I N 2.795 123.487 120.570 0.203 0.000 2.342 140 I HA 0.111 4.281 4.170 0.001 0.000 0.291 140 I C 0.512 176.682 176.117 0.088 0.000 1.010 140 I CA -0.453 60.937 61.300 0.151 0.000 1.308 140 I CB 0.723 38.782 38.000 0.097 0.000 1.400 140 I HN 0.492 nan 8.210 nan 0.000 0.488 141 D N 5.257 125.656 120.400 -0.002 0.000 2.342 141 D HA -0.015 4.626 4.640 0.001 0.000 0.260 141 D C 1.493 177.689 176.300 -0.174 0.000 1.278 141 D CA 0.068 53.849 54.000 -0.365 0.000 0.910 141 D CB 0.974 41.638 40.800 -0.228 0.000 1.079 141 D HN 0.710 nan 8.370 nan 0.000 0.496 142 T N 1.337 115.793 114.554 -0.164 0.000 2.881 142 T HA -0.231 4.119 4.350 0.001 0.000 0.270 142 T C 2.013 176.671 174.700 -0.069 0.000 1.068 142 T CA 0.848 62.903 62.100 -0.076 0.000 1.131 142 T CB -0.222 68.619 68.868 -0.045 0.000 0.871 142 T HN 0.490 nan 8.240 nan 0.000 0.479 143 M N 0.551 120.102 119.600 -0.081 0.000 2.080 143 M HA -0.020 4.460 4.480 0.001 0.000 0.260 143 M C 2.039 178.306 176.300 -0.055 0.000 1.068 143 M CA 1.866 57.132 55.300 -0.057 0.000 1.109 143 M CB -0.285 32.295 32.600 -0.035 0.000 1.342 143 M HN 0.321 nan 8.290 nan 0.000 0.405 144 I N -0.322 120.225 120.570 -0.040 0.000 2.277 144 I HA -0.221 3.949 4.170 0.001 0.000 0.243 144 I C 2.416 178.516 176.117 -0.028 0.000 1.094 144 I CA 0.881 62.176 61.300 -0.008 0.000 1.393 144 I CB -0.528 37.505 38.000 0.056 0.000 1.078 144 I HN 0.239 nan 8.210 nan 0.000 0.417 145 K N 1.426 121.811 120.400 -0.025 0.000 2.009 145 K HA -0.198 4.123 4.320 0.001 0.000 0.210 145 K C 1.445 178.014 176.600 -0.051 0.000 1.049 145 K CA 1.941 58.210 56.287 -0.030 0.000 0.929 145 K CB -0.218 32.270 32.500 -0.019 0.000 0.714 145 K HN 0.217 nan 8.250 nan 0.000 0.440 146 D N -1.833 118.537 120.400 -0.051 0.000 2.366 146 D HA 0.109 4.750 4.640 0.001 0.000 0.205 146 D C 1.461 177.726 176.300 -0.058 0.000 1.022 146 D CA 0.965 54.934 54.000 -0.053 0.000 0.868 146 D CB 0.560 41.336 40.800 -0.041 0.000 0.953 146 D HN 0.423 nan 8.370 nan 0.000 0.514 147 G N -0.058 108.702 108.800 -0.067 0.000 2.742 147 G HA2 0.103 4.063 3.960 0.001 0.000 0.204 147 G HA3 0.103 4.063 3.960 0.001 0.000 0.204 147 G C 1.310 176.153 174.900 -0.095 0.000 1.126 147 G CA -0.075 44.979 45.100 -0.076 0.000 0.829 147 G HN 0.171 nan 8.290 nan 0.000 0.574 148 L N 0.904 122.046 121.223 -0.134 0.000 2.858 148 L HA 0.302 4.643 4.340 0.001 0.000 0.251 148 L C 0.030 176.699 176.870 -0.335 0.000 1.149 148 L CA 0.164 54.841 54.840 -0.272 0.000 0.955 148 L CB 1.093 42.939 42.059 -0.356 0.000 1.289 148 L HN -0.035 nan 8.230 nan 0.000 0.542 149 T N -0.386 114.072 114.554 -0.160 0.000 2.797 149 T HA 0.191 4.541 4.350 0.001 0.000 0.279 149 T C -0.651 174.005 174.700 -0.075 0.000 0.991 149 T CA -0.435 61.612 62.100 -0.088 0.000 0.979 149 T CB 2.168 71.012 68.868 -0.040 0.000 0.943 149 T HN -0.066 nan 8.240 nan 0.000 0.444 150 D N 1.905 122.283 120.400 -0.037 0.000 2.390 150 D HA 0.355 4.996 4.640 0.001 0.000 0.249 150 D C 0.917 177.113 176.300 -0.173 0.000 1.144 150 D CA -0.268 53.706 54.000 -0.043 0.000 0.880 150 D CB 0.762 41.583 40.800 0.036 0.000 1.182 150 D HN 0.562 nan 8.370 nan 0.000 0.451 151 A N 3.219 125.804 122.820 -0.391 0.000 2.238 151 A HA 0.067 4.388 4.320 0.001 0.000 0.208 151 A C 0.873 177.974 177.584 -0.804 0.000 1.177 151 A CA 0.401 52.064 52.037 -0.624 0.000 0.804 151 A CB -0.396 18.154 19.000 -0.750 0.000 0.823 151 A HN 0.604 nan 8.150 nan 0.000 0.482 152 F N -3.576 116.316 119.950 -0.097 0.000 2.592 152 F HA 0.242 4.769 4.527 0.001 0.000 0.280 152 F C 1.473 177.007 175.800 -0.443 0.000 1.083 152 F CA 0.344 58.204 58.000 -0.234 0.000 1.365 152 F CB -0.048 38.835 39.000 -0.195 0.000 1.100 152 F HN 0.195 nan 8.300 nan 0.000 0.633 153 Y N -0.297 119.913 120.300 -0.150 0.000 2.444 153 Y HA 0.422 4.972 4.550 0.001 0.000 0.249 153 Y C 1.963 177.547 175.900 -0.527 0.000 1.134 153 Y CA 0.201 58.043 58.100 -0.431 0.000 1.261 153 Y CB 0.482 38.450 38.460 -0.820 0.000 1.143 153 Y HN 0.158 nan 8.280 nan 0.000 0.523 154 G N -0.020 108.641 108.800 -0.231 0.000 2.205 154 G HA2 -0.356 3.604 3.960 0.001 0.000 0.261 154 G HA3 -0.356 3.604 3.960 0.001 0.000 0.261 154 G C 0.001 174.905 174.900 0.006 0.000 0.980 154 G CA 0.620 45.656 45.100 -0.106 0.000 0.632 154 G HN 0.404 nan 8.290 nan 0.000 0.533 155 Y N -0.330 120.039 120.300 0.116 0.000 2.568 155 Y HA 0.827 5.377 4.550 0.001 0.000 0.327 155 Y C 0.633 176.593 175.900 0.100 0.000 1.163 155 Y CA -2.624 55.545 58.100 0.114 0.000 1.219 155 Y CB 0.187 38.711 38.460 0.107 0.000 1.308 155 Y HN 0.268 nan 8.280 nan 0.000 0.503 156 H N 1.717 120.964 119.070 0.294 0.000 2.745 156 H HA 0.078 4.634 4.556 0.000 0.000 0.373 156 H C 1.062 176.418 175.328 0.047 0.000 1.226 156 H CA 0.150 56.289 56.048 0.152 0.000 1.435 156 H CB 1.064 30.936 29.762 0.182 0.000 1.461 156 H HN 0.788 nan 8.280 nan 0.000 0.616 157 M N 2.406 121.948 119.600 -0.097 0.000 2.202 157 M HA -0.102 4.378 4.480 0.001 0.000 0.262 157 M C 2.269 178.361 176.300 -0.347 0.000 1.063 157 M CA 1.385 56.665 55.300 -0.033 0.000 1.097 157 M CB -1.402 31.271 32.600 0.121 0.000 1.382 157 M HN 0.768 nan 8.290 nan 0.000 0.413 158 G N -0.702 107.790 108.800 -0.515 0.000 2.471 158 G HA2 -0.143 3.818 3.960 0.001 0.000 0.219 158 G HA3 -0.143 3.818 3.960 0.001 0.000 0.219 158 G C 1.528 175.719 174.900 -1.182 0.000 1.125 158 G CA 1.147 45.238 45.100 -1.682 0.000 0.775 158 G HN 0.401 nan 8.290 nan 0.000 0.548 159 T N 0.962 115.100 114.554 -0.692 0.000 2.821 159 T HA -0.138 4.212 4.350 0.001 0.000 0.267 159 T C 2.818 177.209 174.700 -0.514 0.000 1.046 159 T CA 1.935 63.699 62.100 -0.559 0.000 1.139 159 T CB -0.446 67.980 68.868 -0.737 0.000 0.871 159 T HN 0.571 nan 8.240 nan 0.000 0.454 160 T N 0.642 114.989 114.554 -0.345 0.000 2.915 160 T HA 0.097 4.447 4.350 0.001 0.000 0.269 160 T C 2.164 176.673 174.700 -0.318 0.000 1.071 160 T CA 1.024 62.990 62.100 -0.222 0.000 1.132 160 T CB -0.388 68.434 68.868 -0.076 0.000 0.878 160 T HN 0.305 nan 8.240 nan 0.000 0.479 161 A N 1.421 123.906 122.820 -0.558 0.000 1.968 161 A HA 0.028 4.348 4.320 0.001 0.000 0.217 161 A C 2.453 179.848 177.584 -0.315 0.000 1.169 161 A CA 1.041 52.745 52.037 -0.554 0.000 0.638 161 A CB -0.445 17.874 19.000 -1.134 0.000 0.812 161 A HN 0.419 nan 8.150 nan 0.000 0.446 162 E N 0.770 120.784 120.200 -0.310 0.000 2.077 162 E HA -0.157 4.194 4.350 0.001 0.000 0.193 162 E C 1.641 178.158 176.600 -0.137 0.000 0.989 162 E CA 1.020 57.312 56.400 -0.180 0.000 0.800 162 E CB -0.363 29.231 29.700 -0.176 0.000 0.746 162 E HN 0.569 nan 8.360 nan 0.000 0.452 163 N N 0.370 118.969 118.700 -0.169 0.000 2.120 163 N HA -0.121 4.619 4.740 0.001 0.000 0.188 163 N C 2.027 177.512 175.510 -0.043 0.000 1.024 163 N CA 0.881 53.864 53.050 -0.111 0.000 0.852 163 N CB -0.411 37.999 38.487 -0.127 0.000 1.003 163 N HN 0.021 nan 8.380 nan 0.000 0.424 164 V N 1.558 121.451 119.914 -0.036 0.000 2.379 164 V HA -0.118 4.002 4.120 0.001 0.000 0.245 164 V C 2.433 178.596 176.094 0.115 0.000 1.044 164 V CA 1.541 63.882 62.300 0.068 0.000 1.036 164 V CB -0.941 30.887 31.823 0.008 0.000 0.664 164 V HN 0.269 nan 8.190 nan 0.000 0.453 165 A N -0.071 122.762 122.820 0.022 0.000 1.908 165 A HA -0.269 4.052 4.320 0.001 0.000 0.218 165 A C 2.313 179.934 177.584 0.063 0.000 1.181 165 A CA 2.137 54.197 52.037 0.038 0.000 0.627 165 A CB -0.421 18.576 19.000 -0.005 0.000 0.818 165 A HN 0.543 nan 8.150 nan 0.000 0.445 166 K N -0.815 119.600 120.400 0.025 0.000 2.031 166 K HA -0.135 4.186 4.320 0.001 0.000 0.205 166 K C 2.383 178.987 176.600 0.007 0.000 1.049 166 K CA 1.349 57.641 56.287 0.008 0.000 0.939 166 K CB -0.253 32.236 32.500 -0.020 0.000 0.717 166 K HN 0.599 nan 8.250 nan 0.000 0.438 167 Q N -0.193 119.614 119.800 0.011 0.000 1.998 167 Q HA -0.214 4.126 4.340 0.001 0.000 0.209 167 Q C 1.645 177.580 176.000 -0.109 0.000 1.002 167 Q CA 1.999 57.768 55.803 -0.056 0.000 0.858 167 Q CB -0.226 28.503 28.738 -0.015 0.000 0.932 167 Q HN 0.434 nan 8.270 nan 0.000 0.416 168 W N 0.482 121.755 121.300 -0.045 0.000 3.180 168 W HA 0.075 4.735 4.660 0.000 0.000 0.254 168 W C 0.079 176.578 176.519 -0.033 0.000 1.318 168 W CA 0.159 57.480 57.345 -0.040 0.000 1.608 168 W CB 0.252 29.683 29.460 -0.047 0.000 1.124 168 W HN 0.236 nan 8.180 nan 0.000 0.694 169 Q N 0.045 119.917 119.800 0.119 0.000 2.453 169 Q HA -0.224 4.116 4.340 0.001 0.000 0.294 169 Q C -0.428 175.624 176.000 0.086 0.000 1.295 169 Q CA 0.367 56.212 55.803 0.070 0.000 0.853 169 Q CB -2.277 26.483 28.738 0.037 0.000 1.193 169 Q HN 0.331 nan 8.270 nan 0.000 0.461 170 L N 1.446 122.727 121.223 0.097 0.000 2.315 170 L HA 0.196 4.537 4.340 0.001 0.000 0.283 170 L C 1.200 178.097 176.870 0.045 0.000 1.089 170 L CA -0.226 54.654 54.840 0.066 0.000 0.833 170 L CB 0.702 42.787 42.059 0.042 0.000 1.170 170 L HN 0.220 nan 8.230 nan 0.000 0.442 171 S N 2.461 118.187 115.700 0.043 0.000 2.617 171 S HA 0.156 4.626 4.470 0.001 0.000 0.259 171 S C 0.986 175.610 174.600 0.039 0.000 1.301 171 S CA -0.613 57.609 58.200 0.037 0.000 0.984 171 S CB 1.266 64.488 63.200 0.036 0.000 0.954 171 S HN 0.676 nan 8.310 nan 0.000 0.572 172 R N 0.596 121.118 120.500 0.038 0.000 2.092 172 R HA -0.040 4.300 4.340 0.001 0.000 0.231 172 R C 1.097 177.426 176.300 0.049 0.000 1.119 172 R CA 1.982 58.108 56.100 0.043 0.000 0.970 172 R CB -1.080 29.241 30.300 0.036 0.000 0.864 172 R HN 0.749 nan 8.270 nan 0.000 0.440 173 D N -0.074 120.353 120.400 0.045 0.000 2.183 173 D HA -0.135 4.506 4.640 0.001 0.000 0.203 173 D C 1.543 177.880 176.300 0.061 0.000 0.969 173 D CA 1.299 55.328 54.000 0.048 0.000 0.842 173 D CB -0.118 40.706 40.800 0.039 0.000 0.957 173 D HN 0.558 nan 8.370 nan 0.000 0.484 174 E N 0.468 120.705 120.200 0.062 0.000 2.158 174 E HA -0.136 4.214 4.350 0.001 0.000 0.191 174 E C 1.807 178.465 176.600 0.098 0.000 0.982 174 E CA 0.664 57.109 56.400 0.075 0.000 0.823 174 E CB 0.144 29.879 29.700 0.058 0.000 0.766 174 E HN 0.230 nan 8.360 nan 0.000 0.468 175 Q N 0.128 119.975 119.800 0.080 0.000 2.083 175 Q HA -0.135 4.205 4.340 0.001 0.000 0.198 175 Q C 1.633 177.721 176.000 0.146 0.000 0.969 175 Q CA 1.446 57.306 55.803 0.095 0.000 0.838 175 Q CB 0.112 28.892 28.738 0.071 0.000 0.900 175 Q HN 0.291 nan 8.270 nan 0.000 0.436 176 D N 0.430 120.896 120.400 0.110 0.000 2.144 176 D HA -0.102 4.538 4.640 0.001 0.000 0.200 176 D C 1.628 177.986 176.300 0.098 0.000 0.978 176 D CA 1.244 55.302 54.000 0.096 0.000 0.833 176 D CB -0.121 40.718 40.800 0.065 0.000 0.961 176 D HN 0.250 nan 8.370 nan 0.000 0.470 177 A N -0.308 122.575 122.820 0.104 0.000 2.014 177 A HA -0.086 4.234 4.320 0.001 0.000 0.218 177 A C 1.935 179.586 177.584 0.112 0.000 1.163 177 A CA 0.536 52.626 52.037 0.087 0.000 0.652 177 A CB -0.693 18.355 19.000 0.081 0.000 0.808 177 A HN 0.256 nan 8.150 nan 0.000 0.449 178 F N 0.442 120.403 119.950 0.019 0.000 2.335 178 F HA 0.184 4.711 4.527 0.001 0.000 0.296 178 F C 2.373 178.182 175.800 0.015 0.000 1.091 178 F CA 0.792 58.803 58.000 0.018 0.000 1.399 178 F CB -0.130 38.884 39.000 0.023 0.000 1.067 178 F HN 0.229 nan 8.300 nan 0.000 0.520 179 A N -0.224 122.722 122.820 0.209 0.000 1.898 179 A HA -0.096 4.224 4.320 0.001 0.000 0.216 179 A C 2.228 179.803 177.584 -0.014 0.000 1.181 179 A CA 1.915 54.019 52.037 0.112 0.000 0.620 179 A CB -1.262 17.811 19.000 0.123 0.000 0.819 179 A HN 0.230 nan 8.150 nan 0.000 0.442 180 V N -0.203 119.703 119.914 -0.013 0.000 2.379 180 V HA -0.181 3.939 4.120 0.001 0.000 0.245 180 V C 3.037 179.081 176.094 -0.083 0.000 1.044 180 V CA 1.707 63.984 62.300 -0.039 0.000 1.036 180 V CB -1.139 30.674 31.823 -0.016 0.000 0.664 180 V HN 0.601 nan 8.190 nan 0.000 0.453 181 A N -0.577 122.170 122.820 -0.122 0.000 1.908 181 A HA -0.254 4.066 4.320 0.001 0.000 0.218 181 A C 2.564 180.012 177.584 -0.226 0.000 1.181 181 A CA 2.319 54.251 52.037 -0.176 0.000 0.627 181 A CB -0.796 18.071 19.000 -0.223 0.000 0.818 181 A HN 0.480 nan 8.150 nan 0.000 0.445 182 S N -1.154 114.363 115.700 -0.305 0.000 2.368 182 S HA -0.182 4.289 4.470 0.001 0.000 0.225 182 S C 2.177 176.701 174.600 -0.126 0.000 1.030 182 S CA 1.511 59.560 58.200 -0.251 0.000 0.999 182 S CB -0.359 62.689 63.200 -0.254 0.000 0.844 182 S HN 0.588 nan 8.310 nan 0.000 0.459 183 Q N 1.035 120.771 119.800 -0.107 0.000 2.119 183 Q HA -0.021 4.320 4.340 0.001 0.000 0.201 183 Q C 1.923 177.869 176.000 -0.089 0.000 0.972 183 Q CA 1.350 57.099 55.803 -0.089 0.000 0.847 183 Q CB -0.727 27.960 28.738 -0.085 0.000 0.903 183 Q HN 0.701 nan 8.270 nan 0.000 0.433 184 N N 0.317 118.962 118.700 -0.092 0.000 2.171 184 N HA -0.085 4.655 4.740 0.001 0.000 0.184 184 N C 1.712 177.171 175.510 -0.085 0.000 1.021 184 N CA 0.508 53.505 53.050 -0.088 0.000 0.854 184 N CB 0.107 38.547 38.487 -0.078 0.000 0.994 184 N HN 0.143 nan 8.380 nan 0.000 0.426 185 K N 0.831 121.179 120.400 -0.087 0.000 2.063 185 K HA -0.093 4.227 4.320 0.001 0.000 0.208 185 K C 2.049 178.623 176.600 -0.044 0.000 1.048 185 K CA 1.254 57.496 56.287 -0.075 0.000 0.928 185 K CB -0.084 32.365 32.500 -0.086 0.000 0.713 185 K HN 0.160 nan 8.250 nan 0.000 0.442 186 A N 1.201 124.015 122.820 -0.009 0.000 1.930 186 A HA -0.144 4.176 4.320 0.001 0.000 0.215 186 A C 2.007 179.625 177.584 0.058 0.000 1.176 186 A CA 1.055 53.152 52.037 0.100 0.000 0.632 186 A CB -0.230 18.829 19.000 0.099 0.000 0.819 186 A HN 0.270 nan 8.150 nan 0.000 0.445 187 E N 0.066 120.224 120.200 -0.071 0.000 2.204 187 E HA -0.089 4.261 4.350 0.001 0.000 0.194 187 E C 2.098 178.617 176.600 -0.134 0.000 0.989 187 E CA 0.837 57.129 56.400 -0.180 0.000 0.824 187 E CB -0.124 29.386 29.700 -0.317 0.000 0.756 187 E HN 0.532 nan 8.360 nan 0.000 0.477 188 A N 1.348 124.104 122.820 -0.107 0.000 1.855 188 A HA -0.049 4.272 4.320 0.001 0.000 0.215 188 A C 2.418 179.919 177.584 -0.139 0.000 1.191 188 A CA 1.698 53.671 52.037 -0.106 0.000 0.613 188 A CB -0.731 18.211 19.000 -0.095 0.000 0.829 188 A HN 0.346 nan 8.150 nan 0.000 0.442 189 A N -0.730 121.975 122.820 -0.191 0.000 1.908 189 A HA -0.259 4.061 4.320 0.001 0.000 0.218 189 A C 2.223 179.575 177.584 -0.388 0.000 1.181 189 A CA 2.006 53.805 52.037 -0.396 0.000 0.627 189 A CB -0.704 17.881 19.000 -0.692 0.000 0.818 189 A HN 0.679 nan 8.150 nan 0.000 0.445 190 Q N -0.338 119.376 119.800 -0.143 0.000 2.030 190 Q HA -0.226 4.114 4.340 0.001 0.000 0.204 190 Q C 2.056 178.051 176.000 -0.009 0.000 0.986 190 Q CA 2.017 57.856 55.803 0.061 0.000 0.843 190 Q CB -0.161 28.675 28.738 0.164 0.000 0.904 190 Q HN 0.613 nan 8.270 nan 0.000 0.420 191 K N 0.014 120.390 120.400 -0.040 0.000 2.147 191 K HA -0.138 4.182 4.320 0.001 0.000 0.205 191 K C 1.229 177.803 176.600 -0.044 0.000 1.049 191 K CA 1.341 57.610 56.287 -0.029 0.000 0.936 191 K CB 0.056 32.530 32.500 -0.042 0.000 0.722 191 K HN 0.315 nan 8.250 nan 0.000 0.446 192 D N -0.731 119.620 120.400 -0.082 0.000 2.349 192 D HA 0.030 4.670 4.640 0.001 0.000 0.224 192 D C 0.957 177.203 176.300 -0.091 0.000 1.029 192 D CA 0.650 54.598 54.000 -0.087 0.000 0.879 192 D CB 0.454 41.189 40.800 -0.109 0.000 0.906 192 D HN 0.383 nan 8.370 nan 0.000 0.528 193 G N 1.234 109.980 108.800 -0.091 0.000 2.148 193 G HA2 -0.385 3.575 3.960 0.001 0.000 0.254 193 G HA3 -0.385 3.575 3.960 0.001 0.000 0.254 193 G C 1.182 176.008 174.900 -0.123 0.000 0.981 193 G CA 0.108 45.165 45.100 -0.073 0.000 0.670 193 G HN 0.336 nan 8.290 nan 0.000 0.528 194 R N -1.045 119.303 120.500 -0.253 0.000 2.285 194 R HA 0.113 4.453 4.340 0.001 0.000 0.213 194 R C 1.323 177.425 176.300 -0.331 0.000 1.068 194 R CA 1.019 56.923 56.100 -0.325 0.000 1.004 194 R CB -0.188 29.842 30.300 -0.450 0.000 0.873 194 R HN 0.443 nan 8.270 nan 0.000 0.467 195 F N 0.176 120.099 119.950 -0.045 0.000 2.727 195 F HA 0.178 4.706 4.527 0.001 0.000 0.302 195 F C 1.969 177.706 175.800 -0.105 0.000 1.097 195 F CA -0.195 57.765 58.000 -0.068 0.000 1.330 195 F CB -0.031 38.947 39.000 -0.037 0.000 1.084 195 F HN -0.167 nan 8.300 nan 0.000 0.578 196 K N 0.605 121.024 120.400 0.033 0.000 2.057 196 K HA -0.149 4.172 4.320 0.001 0.000 0.206 196 K C 1.452 177.989 176.600 -0.105 0.000 1.050 196 K CA 1.762 58.040 56.287 -0.014 0.000 0.935 196 K CB 0.022 32.512 32.500 -0.017 0.000 0.715 196 K HN 0.020 nan 8.250 nan 0.000 0.439 197 D N 0.603 120.890 120.400 -0.189 0.000 2.097 197 D HA -0.184 4.457 4.640 0.001 0.000 0.197 197 D C 1.870 177.728 176.300 -0.736 0.000 0.984 197 D CA 1.487 55.282 54.000 -0.342 0.000 0.826 197 D CB -0.148 40.497 40.800 -0.259 0.000 0.973 197 D HN 0.539 nan 8.370 nan 0.000 0.460 198 E N 0.760 120.381 120.200 -0.966 0.000 2.072 198 E HA -0.112 4.238 4.350 0.001 0.000 0.190 198 E C 0.836 177.256 176.600 -0.301 0.000 0.982 198 E CA 0.392 56.252 56.400 -0.901 0.000 0.803 198 E CB -0.186 29.214 29.700 -0.500 0.000 0.755 198 E HN 0.211 nan 8.360 nan 0.000 0.453 199 I N 2.737 123.213 120.570 -0.157 0.000 2.533 199 I HA 0.005 4.175 4.170 0.001 0.000 0.284 199 I C -0.111 175.985 176.117 -0.035 0.000 1.109 199 I CA -0.325 60.945 61.300 -0.051 0.000 1.412 199 I CB 1.412 39.415 38.000 0.006 0.000 1.396 199 I HN 0.010 nan 8.210 nan 0.000 0.543 200 V N 9.735 129.649 119.914 0.001 0.000 2.407 200 V HA 0.382 4.502 4.120 0.001 0.000 0.278 200 V C -2.060 174.077 176.094 0.072 0.000 1.037 200 V CA -2.017 60.298 62.300 0.027 0.000 0.900 200 V CB 1.509 33.350 31.823 0.031 0.000 0.983 200 V HN 0.532 nan 8.190 nan 0.000 0.459 201 P HA 0.105 nan 4.420 nan 0.000 0.265 201 P C -1.285 176.105 177.300 0.150 0.000 1.187 201 P CA 0.343 63.505 63.100 0.104 0.000 0.766 201 P CB 0.159 31.891 31.700 0.053 0.000 0.820 202 F N 3.727 123.716 119.950 0.065 0.000 2.467 202 F HA 0.428 4.955 4.527 0.000 0.000 0.336 202 F C -0.609 175.237 175.800 0.077 0.000 1.123 202 F CA -1.096 56.928 58.000 0.040 0.000 0.964 202 F CB 0.867 39.864 39.000 -0.006 0.000 1.136 202 F HN 0.065 nan 8.300 nan 0.000 0.447 203 I N 7.412 127.619 120.570 -0.605 0.000 2.312 203 I HA 0.191 4.361 4.170 0.001 0.000 0.291 203 I C -0.315 175.578 176.117 -0.373 0.000 1.031 203 I CA -0.718 60.376 61.300 -0.343 0.000 1.293 203 I CB 0.742 38.578 38.000 -0.275 0.000 1.403 203 I HN 0.227 nan 8.210 nan 0.000 0.484 204 V N 7.477 127.431 119.914 0.066 0.000 2.387 204 V HA 0.124 4.245 4.120 0.001 0.000 0.260 204 V C 0.802 176.935 176.094 0.065 0.000 1.054 204 V CA -0.817 61.607 62.300 0.206 0.000 0.967 204 V CB 0.026 32.034 31.823 0.309 0.000 1.036 204 V HN 0.543 nan 8.190 nan 0.000 0.481 205 K N 4.069 124.487 120.400 0.029 0.000 2.368 205 K HA 0.486 4.806 4.320 0.001 0.000 0.282 205 K C 0.417 177.032 176.600 0.025 0.000 1.035 205 K CA 0.209 56.498 56.287 0.003 0.000 0.973 205 K CB 1.394 33.888 32.500 -0.010 0.000 0.957 205 K HN 0.863 nan 8.250 nan 0.000 0.474 206 G N 1.505 110.313 108.800 0.014 0.000 2.694 206 G HA2 0.310 4.271 3.960 0.001 0.000 0.290 206 G HA3 0.310 4.271 3.960 0.001 0.000 0.290 206 G C 0.559 175.463 174.900 0.008 0.000 1.386 206 G CA -0.690 44.420 45.100 0.016 0.000 0.872 206 G HN 0.416 nan 8.290 nan 0.000 0.475 207 R N 0.159 120.663 120.500 0.008 0.000 2.066 207 R HA 0.098 4.438 4.340 0.001 0.000 0.224 207 R C 0.562 176.864 176.300 0.002 0.000 1.122 207 R CA 0.683 56.785 56.100 0.004 0.000 0.974 207 R CB -0.300 30.002 30.300 0.005 0.000 0.871 207 R HN 0.388 nan 8.270 nan 0.000 0.435 208 K N 1.056 121.458 120.400 0.002 0.000 3.095 208 K HA 0.327 4.647 4.320 0.001 0.000 0.220 208 K C -0.610 175.991 176.600 0.001 0.000 1.216 208 K CA 0.189 56.477 56.287 0.001 0.000 1.167 208 K CB 0.993 33.493 32.500 -0.000 0.000 1.199 208 K HN 0.519 nan 8.250 nan 0.000 0.458 209 G N 1.559 110.360 108.800 0.001 0.000 3.239 209 G HA2 -0.124 3.837 3.960 0.001 0.000 0.666 209 G HA3 -0.124 3.837 3.960 0.001 0.000 0.666 209 G C -1.353 173.549 174.900 0.003 0.000 1.313 209 G CA -1.202 43.898 45.100 0.000 0.000 1.001 209 G HN 0.157 nan 8.290 nan 0.000 0.573 210 D N 0.374 120.773 120.400 -0.002 0.000 2.443 210 D HA 0.454 5.095 4.640 0.001 0.000 0.239 210 D C 0.796 177.099 176.300 0.005 0.000 1.136 210 D CA 0.699 54.697 54.000 -0.003 0.000 0.879 210 D CB 0.983 41.771 40.800 -0.019 0.000 1.195 210 D HN 0.474 nan 8.370 nan 0.000 0.443 211 I N 1.401 121.983 120.570 0.021 0.000 2.447 211 I HA 0.140 4.310 4.170 0.001 0.000 0.287 211 I C -0.030 176.120 176.117 0.054 0.000 1.023 211 I CA -0.552 60.769 61.300 0.034 0.000 1.083 211 I CB 2.003 40.029 38.000 0.043 0.000 1.245 211 I HN 0.037 nan 8.210 nan 0.000 0.434 212 T N 5.857 120.436 114.554 0.042 0.000 2.728 212 T HA 0.360 4.710 4.350 0.001 0.000 0.296 212 T C -0.078 174.675 174.700 0.087 0.000 0.940 212 T CA -0.357 61.778 62.100 0.058 0.000 1.013 212 T CB 0.834 69.720 68.868 0.029 0.000 0.912 212 T HN 0.184 nan 8.240 nan 0.000 0.484 213 V N 4.767 124.781 119.914 0.167 0.000 2.350 213 V HA 0.387 4.507 4.120 0.001 0.000 0.276 213 V C 0.252 176.456 176.094 0.183 0.000 1.028 213 V CA -0.741 61.656 62.300 0.162 0.000 0.860 213 V CB 1.205 33.148 31.823 0.200 0.000 0.990 213 V HN 0.999 nan 8.190 nan 0.000 0.453 214 D N 2.494 122.959 120.400 0.108 0.000 2.651 214 D HA 0.444 5.085 4.640 0.001 0.000 0.280 214 D C -0.126 176.219 176.300 0.074 0.000 1.496 214 D CA 0.143 54.201 54.000 0.097 0.000 0.792 214 D CB 0.847 41.690 40.800 0.072 0.000 1.144 214 D HN 0.617 nan 8.370 nan 0.000 0.470 215 A N 0.142 122.998 122.820 0.060 0.000 2.455 215 A HA 0.489 4.810 4.320 0.001 0.000 0.300 215 A C -1.113 176.488 177.584 0.028 0.000 1.040 215 A CA -0.816 51.254 52.037 0.056 0.000 0.697 215 A CB 1.297 20.335 19.000 0.064 0.000 1.265 215 A HN -0.006 nan 8.150 nan 0.000 0.407 216 D N 2.359 122.768 120.400 0.015 0.000 2.389 216 D HA 0.077 4.717 4.640 0.001 0.000 0.263 216 D C 1.100 177.424 176.300 0.040 0.000 1.255 216 D CA 0.579 54.574 54.000 -0.007 0.000 0.914 216 D CB 0.960 41.707 40.800 -0.089 0.000 1.116 216 D HN 0.763 nan 8.370 nan 0.000 0.502 217 E N 1.720 121.938 120.200 0.030 0.000 2.474 217 E HA -0.148 4.202 4.350 0.001 0.000 0.194 217 E C 1.092 177.764 176.600 0.121 0.000 1.041 217 E CA 0.108 56.531 56.400 0.040 0.000 0.874 217 E CB -0.023 29.656 29.700 -0.035 0.000 0.914 217 E HN 0.439 nan 8.360 nan 0.000 0.498 218 Y N 1.674 121.969 120.300 -0.009 0.000 2.500 218 Y HA 0.295 4.846 4.550 0.001 0.000 0.270 218 Y C 0.384 176.301 175.900 0.028 0.000 1.134 218 Y CA -0.903 57.202 58.100 0.008 0.000 1.293 218 Y CB 0.360 38.822 38.460 0.004 0.000 1.063 218 Y HN -0.105 nan 8.280 nan 0.000 0.534 219 I N 4.024 124.593 120.570 -0.002 0.000 2.598 219 I HA 0.039 4.209 4.170 0.001 0.000 0.284 219 I C 0.014 176.128 176.117 -0.006 0.000 1.140 219 I CA 0.213 61.480 61.300 -0.055 0.000 1.420 219 I CB 0.398 38.405 38.000 0.012 0.000 1.387 219 I HN 0.046 nan 8.210 nan 0.000 0.553 220 R N 4.930 125.381 120.500 -0.081 0.000 2.297 220 R HA 0.453 4.793 4.340 0.001 0.000 0.308 220 R C -0.875 175.466 176.300 0.069 0.000 1.029 220 R CA -0.938 55.168 56.100 0.010 0.000 0.929 220 R CB 0.505 30.764 30.300 -0.069 0.000 1.046 220 R HN 0.452 nan 8.270 nan 0.000 0.461 221 H N 0.928 119.969 119.070 -0.050 0.000 2.646 221 H HA 0.236 4.793 4.556 0.001 0.000 0.325 221 H C 1.103 176.411 175.328 -0.032 0.000 1.075 221 H CA 0.647 56.675 56.048 -0.033 0.000 1.421 221 H CB 1.307 31.055 29.762 -0.022 0.000 1.461 221 H HN 0.977 nan 8.280 nan 0.000 0.525 222 G N 2.100 110.918 108.800 0.029 0.000 2.298 222 G HA2 -0.147 3.813 3.960 0.001 0.000 0.287 222 G HA3 -0.147 3.813 3.960 0.001 0.000 0.287 222 G C 0.247 175.147 174.900 -0.000 0.000 1.075 222 G CA 0.015 45.123 45.100 0.013 0.000 0.960 222 G HN 0.891 nan 8.290 nan 0.000 0.502 223 A N 0.548 123.357 122.820 -0.018 0.000 2.451 223 A HA 0.724 5.044 4.320 0.001 0.000 0.266 223 A C 0.940 178.513 177.584 -0.018 0.000 1.119 223 A CA 1.008 53.032 52.037 -0.022 0.000 0.786 223 A CB 0.340 19.316 19.000 -0.040 0.000 1.061 223 A HN 1.927 nan 8.150 nan 0.000 0.503 224 T N 0.917 115.465 114.554 -0.010 0.000 2.945 224 T HA 0.421 4.772 4.350 0.001 0.000 0.286 224 T C 0.994 175.693 174.700 -0.001 0.000 1.025 224 T CA -0.515 61.581 62.100 -0.006 0.000 1.039 224 T CB 0.952 69.819 68.868 -0.002 0.000 1.068 224 T HN 0.574 nan 8.240 nan 0.000 0.497 225 L N 0.900 122.124 121.223 0.002 0.000 2.131 225 L HA -0.002 4.338 4.340 0.001 0.000 0.210 225 L C 1.988 178.865 176.870 0.011 0.000 1.092 225 L CA 1.741 56.586 54.840 0.009 0.000 0.759 225 L CB -0.355 41.711 42.059 0.011 0.000 0.903 225 L HN 0.729 nan 8.230 nan 0.000 0.435 226 D N -0.586 119.819 120.400 0.008 0.000 2.097 226 D HA -0.173 4.468 4.640 0.001 0.000 0.197 226 D C 2.416 178.720 176.300 0.007 0.000 0.984 226 D CA 1.644 55.648 54.000 0.008 0.000 0.826 226 D CB -0.056 40.747 40.800 0.005 0.000 0.973 226 D HN 0.513 nan 8.370 nan 0.000 0.460 227 S N 0.395 116.098 115.700 0.005 0.000 2.370 227 S HA -0.218 4.252 4.470 0.001 0.000 0.226 227 S C 2.031 176.635 174.600 0.007 0.000 1.033 227 S CA 1.127 59.330 58.200 0.004 0.000 1.011 227 S CB -0.297 62.903 63.200 0.000 0.000 0.852 227 S HN 0.056 nan 8.310 nan 0.000 0.457 228 M N 2.391 121.997 119.600 0.010 0.000 2.159 228 M HA 0.237 4.717 4.480 0.001 0.000 0.263 228 M C 2.088 178.401 176.300 0.022 0.000 1.063 228 M CA 1.469 56.780 55.300 0.018 0.000 1.110 228 M CB -0.857 31.757 32.600 0.023 0.000 1.374 228 M HN 0.468 nan 8.290 nan 0.000 0.411 229 A N -1.240 121.592 122.820 0.019 0.000 2.208 229 A HA -0.018 4.302 4.320 0.001 0.000 0.209 229 A C 1.928 179.520 177.584 0.014 0.000 1.161 229 A CA 0.721 52.770 52.037 0.019 0.000 0.782 229 A CB -0.595 18.416 19.000 0.018 0.000 0.816 229 A HN 0.539 nan 8.150 nan 0.000 0.477 230 K N -0.384 120.022 120.400 0.011 0.000 2.365 230 K HA 0.172 4.492 4.320 0.001 0.000 0.197 230 K C 0.012 176.616 176.600 0.006 0.000 1.042 230 K CA 0.087 56.379 56.287 0.007 0.000 0.987 230 K CB -0.121 32.382 32.500 0.005 0.000 0.779 230 K HN 0.443 nan 8.250 nan 0.000 0.484 231 L N 1.530 122.758 121.223 0.008 0.000 2.452 231 L HA 0.146 4.486 4.340 0.001 0.000 0.267 231 L C 0.360 177.230 176.870 -0.000 0.000 1.188 231 L CA -0.401 54.441 54.840 0.004 0.000 0.821 231 L CB 0.416 42.481 42.059 0.009 0.000 1.102 231 L HN -0.029 nan 8.230 nan 0.000 0.470 232 R N 1.531 122.023 120.500 -0.013 0.000 2.500 232 R HA 0.341 4.682 4.340 0.001 0.000 0.277 232 R C -2.344 173.938 176.300 -0.030 0.000 1.026 232 R CA -1.527 54.562 56.100 -0.019 0.000 1.058 232 R CB 0.435 30.718 30.300 -0.028 0.000 1.078 232 R HN 0.327 nan 8.270 nan 0.000 0.509 233 P HA -0.010 nan 4.420 nan 0.000 0.267 233 P C -0.484 176.757 177.300 -0.100 0.000 1.209 233 P CA 0.321 63.408 63.100 -0.021 0.000 0.763 233 P CB 1.066 32.768 31.700 0.003 0.000 0.816 234 A N 2.421 125.120 122.820 -0.202 0.000 2.021 234 A HA 0.001 4.322 4.320 0.001 0.000 0.216 234 A C 1.005 178.137 177.584 -0.753 0.000 1.163 234 A CA 1.220 52.921 52.037 -0.559 0.000 0.676 234 A CB -0.797 17.677 19.000 -0.876 0.000 0.818 234 A HN 0.514 nan 8.150 nan 0.000 0.453 235 F N -1.189 118.729 119.950 -0.055 0.000 2.640 235 F HA 0.248 4.775 4.527 0.001 0.000 0.285 235 F C 0.208 175.970 175.800 -0.063 0.000 1.031 235 F CA -0.258 57.699 58.000 -0.073 0.000 1.240 235 F CB 0.457 39.396 39.000 -0.101 0.000 1.011 235 F HN 0.129 nan 8.300 nan 0.000 0.656 236 D N 0.073 120.541 120.400 0.113 0.000 2.481 236 D HA 0.259 4.899 4.640 0.001 0.000 0.246 236 D C 0.574 176.886 176.300 0.020 0.000 1.109 236 D CA -0.339 53.686 54.000 0.042 0.000 0.845 236 D CB 1.597 42.406 40.800 0.015 0.000 1.160 236 D HN -0.297 nan 8.370 nan 0.000 0.534 237 K N 1.745 122.150 120.400 0.009 0.000 2.360 237 K HA -0.068 4.252 4.320 0.001 0.000 0.201 237 K C 0.529 177.130 176.600 0.002 0.000 1.046 237 K CA 0.930 57.217 56.287 -0.001 0.000 0.945 237 K CB -0.002 32.497 32.500 -0.001 0.000 0.750 237 K HN 0.696 nan 8.250 nan 0.000 0.464 238 E N -1.072 119.131 120.200 0.005 0.000 3.388 238 E HA 0.310 4.660 4.350 0.001 0.000 0.214 238 E C 0.381 176.986 176.600 0.008 0.000 1.040 238 E CA -0.509 55.894 56.400 0.006 0.000 1.327 238 E CB 0.508 30.211 29.700 0.004 0.000 1.243 238 E HN 0.061 nan 8.360 nan 0.000 0.444 239 G N -0.107 108.702 108.800 0.014 0.000 2.671 239 G HA2 0.248 4.209 3.960 0.001 0.000 0.275 239 G HA3 0.248 4.209 3.960 0.001 0.000 0.275 239 G C 0.224 175.142 174.900 0.030 0.000 1.368 239 G CA -0.018 45.094 45.100 0.021 0.000 1.044 239 G HN 0.094 nan 8.290 nan 0.000 0.543 240 T N -1.709 112.870 114.554 0.040 0.000 2.955 240 T HA 0.185 4.535 4.350 0.001 0.000 0.251 240 T C 0.508 175.255 174.700 0.079 0.000 1.002 240 T CA 0.091 62.220 62.100 0.048 0.000 0.970 240 T CB 0.020 68.910 68.868 0.036 0.000 1.091 240 T HN 0.188 nan 8.240 nan 0.000 0.495 241 V N 3.825 123.810 119.914 0.118 0.000 2.530 241 V HA 0.539 4.659 4.120 0.001 0.000 0.282 241 V C 0.751 176.971 176.094 0.210 0.000 1.048 241 V CA -0.192 62.231 62.300 0.205 0.000 0.997 241 V CB 0.835 32.817 31.823 0.265 0.000 0.987 241 V HN 0.662 nan 8.190 nan 0.000 0.477 242 T N 1.569 116.232 114.554 0.182 0.000 2.831 242 T HA 0.675 5.025 4.350 0.001 0.000 0.287 242 T C 1.026 175.795 174.700 0.115 0.000 1.070 242 T CA -0.055 62.098 62.100 0.087 0.000 1.010 242 T CB 1.906 70.804 68.868 0.050 0.000 1.264 242 T HN 0.625 nan 8.240 nan 0.000 0.532 243 A N -0.112 122.730 122.820 0.036 0.000 2.070 243 A HA 0.252 4.573 4.320 0.001 0.000 0.220 243 A C 2.187 179.826 177.584 0.091 0.000 1.159 243 A CA 1.752 53.825 52.037 0.060 0.000 0.656 243 A CB -1.461 17.550 19.000 0.019 0.000 0.800 243 A HN 1.114 nan 8.150 nan 0.000 0.453 244 G N 0.514 109.358 108.800 0.074 0.000 2.453 244 G HA2 -0.105 3.855 3.960 0.001 0.000 0.215 244 G HA3 -0.105 3.855 3.960 0.001 0.000 0.215 244 G C 1.019 175.972 174.900 0.089 0.000 1.147 244 G CA 0.879 46.016 45.100 0.062 0.000 0.802 244 G HN 0.749 nan 8.290 nan 0.000 0.535 245 N N 0.206 118.982 118.700 0.127 0.000 2.235 245 N HA 0.468 5.209 4.740 0.001 0.000 0.209 245 N C 0.326 175.955 175.510 0.199 0.000 1.122 245 N CA 0.217 53.362 53.050 0.159 0.000 0.845 245 N CB 0.475 39.055 38.487 0.155 0.000 1.004 245 N HN 0.286 nan 8.380 nan 0.000 0.499 246 A N -0.756 122.184 122.820 0.199 0.000 2.322 246 A HA 0.717 5.037 4.320 0.001 0.000 0.327 246 A C 0.187 177.794 177.584 0.037 0.000 1.134 246 A CA -0.672 51.432 52.037 0.112 0.000 0.831 246 A CB 1.062 20.218 19.000 0.260 0.000 1.288 246 A HN 0.195 nan 8.150 nan 0.000 0.472 247 S N -1.225 114.407 115.700 -0.114 0.000 2.640 247 S HA 0.600 5.070 4.470 0.001 0.000 0.262 247 S C 0.703 175.351 174.600 0.080 0.000 1.232 247 S CA 0.254 58.471 58.200 0.027 0.000 0.988 247 S CB 0.585 63.740 63.200 -0.075 0.000 1.034 247 S HN 1.339 nan 8.310 nan 0.000 0.569 248 G N -0.383 108.455 108.800 0.062 0.000 3.119 248 G HA2 0.605 4.565 3.960 0.001 0.000 0.206 248 G HA3 0.605 4.565 3.960 0.001 0.000 0.206 248 G C -1.498 173.269 174.900 -0.222 0.000 1.313 248 G CA -0.871 44.169 45.100 -0.099 0.000 1.010 248 G HN 0.681 nan 8.290 nan 0.000 0.578 249 L N 0.813 121.839 121.223 -0.328 0.000 2.272 249 L HA 0.503 4.843 4.340 0.001 0.000 0.289 249 L C -0.562 176.161 176.870 -0.244 0.000 1.032 249 L CA -0.571 54.052 54.840 -0.361 0.000 0.810 249 L CB 1.367 42.943 42.059 -0.805 0.000 1.205 249 L HN 0.433 nan 8.230 nan 0.000 0.422 250 N N 0.968 119.577 118.700 -0.151 0.000 2.647 250 N HA 0.548 5.289 4.740 0.001 0.000 0.266 250 N C -1.806 173.701 175.510 -0.005 0.000 1.373 250 N CA -0.957 52.041 53.050 -0.086 0.000 0.807 250 N CB 1.857 40.244 38.487 -0.167 0.000 1.513 250 N HN 0.414 nan 8.380 nan 0.000 0.505 251 D N -0.557 119.871 120.400 0.047 0.000 2.433 251 D HA 0.777 5.417 4.640 0.001 0.000 0.236 251 D C -0.058 176.282 176.300 0.065 0.000 1.026 251 D CA -0.377 53.660 54.000 0.061 0.000 0.884 251 D CB 1.977 42.861 40.800 0.141 0.000 1.384 251 D HN 0.667 nan 8.370 nan 0.000 0.477 252 G N -0.965 107.799 108.800 -0.060 0.000 2.320 252 G HA2 0.611 4.572 3.960 0.001 0.000 0.297 252 G HA3 0.611 4.572 3.960 0.001 0.000 0.297 252 G C -1.978 172.828 174.900 -0.156 0.000 1.344 252 G CA -0.139 44.891 45.100 -0.118 0.000 0.851 252 G HN 0.670 nan 8.290 nan 0.000 0.567 253 A N -1.280 121.448 122.820 -0.154 0.000 2.593 253 A HA 1.177 5.498 4.320 0.001 0.000 0.290 253 A C -0.363 177.178 177.584 -0.072 0.000 1.126 253 A CA 0.208 52.174 52.037 -0.118 0.000 0.695 253 A CB 1.468 20.381 19.000 -0.146 0.000 1.290 253 A HN 2.681 nan 8.150 nan 0.000 0.414 254 A N -0.773 122.016 122.820 -0.051 0.000 2.577 254 A HA 0.979 5.299 4.320 0.001 0.000 0.297 254 A C -0.537 177.035 177.584 -0.021 0.000 1.060 254 A CA 0.248 52.273 52.037 -0.020 0.000 0.697 254 A CB 0.806 19.803 19.000 -0.005 0.000 1.281 254 A HN 2.705 nan 8.150 nan 0.000 0.402 255 A N 0.001 122.821 122.820 -0.000 0.000 2.568 255 A HA 1.099 5.419 4.320 0.001 0.000 0.291 255 A C -0.578 177.012 177.584 0.010 0.000 1.159 255 A CA -0.111 51.919 52.037 -0.013 0.000 0.679 255 A CB 0.939 19.924 19.000 -0.025 0.000 1.285 255 A HN 2.720 nan 8.150 nan 0.000 0.428 256 A N -0.090 122.724 122.820 -0.010 0.000 2.520 256 A HA 0.654 4.974 4.320 0.001 0.000 0.298 256 A C -1.572 176.003 177.584 -0.016 0.000 1.051 256 A CA -0.343 51.692 52.037 -0.003 0.000 0.690 256 A CB 1.295 20.288 19.000 -0.012 0.000 1.281 256 A HN 1.411 nan 8.150 nan 0.000 0.402 257 L N 3.189 124.408 121.223 -0.007 0.000 2.264 257 L HA 0.611 4.951 4.340 0.001 0.000 0.289 257 L C -1.389 175.472 176.870 -0.015 0.000 1.044 257 L CA -0.358 54.476 54.840 -0.010 0.000 0.807 257 L CB 0.508 42.568 42.059 0.001 0.000 1.192 257 L HN 0.718 nan 8.230 nan 0.000 0.425 258 L N 6.968 128.180 121.223 -0.019 0.000 2.346 258 L HA 0.633 4.973 4.340 0.001 0.000 0.276 258 L C -0.010 176.855 176.870 -0.009 0.000 1.006 258 L CA -0.428 54.401 54.840 -0.018 0.000 0.817 258 L CB 1.891 43.934 42.059 -0.027 0.000 1.272 258 L HN 0.704 nan 8.230 nan 0.000 0.421 259 M N 0.627 120.225 119.600 -0.004 0.000 2.773 259 M HA 0.513 4.993 4.480 0.001 0.000 0.270 259 M C -0.648 175.655 176.300 0.005 0.000 1.238 259 M CA -0.768 54.533 55.300 0.001 0.000 0.832 259 M CB 2.145 34.746 32.600 0.002 0.000 1.672 259 M HN 0.423 nan 8.290 nan 0.000 0.480 260 S N -0.241 115.464 115.700 0.008 0.000 2.562 260 S HA 0.107 4.578 4.470 0.001 0.000 0.281 260 S C 0.700 175.306 174.600 0.010 0.000 1.333 260 S CA 0.403 58.609 58.200 0.011 0.000 1.052 260 S CB 1.163 64.370 63.200 0.012 0.000 0.884 260 S HN 0.981 nan 8.310 nan 0.000 0.506 261 E N 2.729 122.936 120.200 0.012 0.000 2.097 261 E HA -0.240 4.110 4.350 0.001 0.000 0.196 261 E C 2.090 178.697 176.600 0.010 0.000 1.000 261 E CA 1.491 57.898 56.400 0.011 0.000 0.804 261 E CB -0.607 29.102 29.700 0.015 0.000 0.740 261 E HN 0.913 nan 8.360 nan 0.000 0.454 262 A N 0.708 123.535 122.820 0.011 0.000 1.933 262 A HA -0.235 4.086 4.320 0.001 0.000 0.218 262 A C 2.013 179.603 177.584 0.009 0.000 1.175 262 A CA 1.761 53.804 52.037 0.010 0.000 0.628 262 A CB -0.569 18.438 19.000 0.011 0.000 0.814 262 A HN 0.396 nan 8.150 nan 0.000 0.444 263 E N 0.030 120.235 120.200 0.009 0.000 2.110 263 E HA -0.072 4.279 4.350 0.001 0.000 0.193 263 E C 2.009 178.613 176.600 0.007 0.000 0.988 263 E CA 1.356 57.761 56.400 0.008 0.000 0.804 263 E CB -0.324 29.381 29.700 0.008 0.000 0.745 263 E HN 0.516 nan 8.360 nan 0.000 0.458 264 A N -0.019 122.805 122.820 0.006 0.000 1.873 264 A HA -0.172 4.149 4.320 0.001 0.000 0.215 264 A C 2.389 179.976 177.584 0.005 0.000 1.186 264 A CA 1.783 53.822 52.037 0.005 0.000 0.616 264 A CB -1.039 17.963 19.000 0.003 0.000 0.823 264 A HN 0.328 nan 8.150 nan 0.000 0.442 265 S N -0.613 115.091 115.700 0.006 0.000 2.383 265 S HA -0.205 4.265 4.470 0.001 0.000 0.229 265 S C 2.157 176.761 174.600 0.006 0.000 1.030 265 S CA 1.550 59.754 58.200 0.006 0.000 1.002 265 S CB -0.371 62.833 63.200 0.007 0.000 0.829 265 S HN 0.605 nan 8.310 nan 0.000 0.467 266 R N 0.183 120.687 120.500 0.007 0.000 2.091 266 R HA 0.031 4.371 4.340 0.001 0.000 0.238 266 R C 2.163 178.466 176.300 0.006 0.000 1.136 266 R CA 1.528 57.632 56.100 0.007 0.000 0.959 266 R CB -0.188 30.116 30.300 0.007 0.000 0.856 266 R HN 0.366 nan 8.270 nan 0.000 0.437 267 R N -0.624 119.880 120.500 0.006 0.000 2.334 267 R HA 0.135 4.475 4.340 0.001 0.000 0.216 267 R C 0.773 177.077 176.300 0.007 0.000 0.905 267 R CA 0.455 56.559 56.100 0.007 0.000 1.064 267 R CB 0.837 31.141 30.300 0.007 0.000 1.046 267 R HN 0.357 nan 8.270 nan 0.000 0.508 268 G N 1.748 110.551 108.800 0.006 0.000 2.168 268 G HA2 -0.296 3.665 3.960 0.001 0.000 0.257 268 G HA3 -0.296 3.665 3.960 0.001 0.000 0.257 268 G C 0.186 175.090 174.900 0.006 0.000 0.997 268 G CA 0.023 45.127 45.100 0.006 0.000 0.708 268 G HN 0.275 nan 8.290 nan 0.000 0.520 269 I N 0.602 121.175 120.570 0.006 0.000 2.529 269 I HA 0.204 4.375 4.170 0.001 0.000 0.284 269 I C 0.331 176.449 176.117 0.001 0.000 1.082 269 I CA -0.186 61.117 61.300 0.004 0.000 1.406 269 I CB 1.016 39.018 38.000 0.004 0.000 1.405 269 I HN 0.018 nan 8.210 nan 0.000 0.548 270 Q N 7.099 126.898 119.800 -0.001 0.000 2.509 270 Q HA 0.381 4.721 4.340 0.001 0.000 0.236 270 Q C -2.322 173.667 176.000 -0.018 0.000 1.073 270 Q CA -1.882 53.918 55.803 -0.006 0.000 0.867 270 Q CB 0.728 29.464 28.738 -0.003 0.000 1.181 270 Q HN 0.329 nan 8.270 nan 0.000 0.526 271 P HA 0.067 nan 4.420 nan 0.000 0.272 271 P C 0.676 177.941 177.300 -0.059 0.000 1.223 271 P CA -0.530 62.549 63.100 -0.034 0.000 0.784 271 P CB 0.870 32.557 31.700 -0.021 0.000 0.923 272 L N 0.375 121.539 121.223 -0.098 0.000 2.275 272 L HA 0.201 4.541 4.340 0.001 0.000 0.215 272 L C 1.353 178.168 176.870 -0.091 0.000 1.119 272 L CA 1.498 56.247 54.840 -0.152 0.000 0.790 272 L CB -1.447 40.450 42.059 -0.270 0.000 0.919 272 L HN 0.724 nan 8.230 nan 0.000 0.443 273 G N -1.563 107.207 108.800 -0.050 0.000 2.322 273 G HA2 0.349 4.309 3.960 0.001 0.000 0.295 273 G HA3 0.349 4.309 3.960 0.001 0.000 0.295 273 G C -1.407 173.497 174.900 0.007 0.000 1.369 273 G CA -0.920 44.173 45.100 -0.011 0.000 0.821 273 G HN -0.055 nan 8.290 nan 0.000 0.536 274 R N -0.002 120.519 120.500 0.035 0.000 2.494 274 R HA 0.614 4.955 4.340 0.001 0.000 0.305 274 R C -0.423 175.905 176.300 0.045 0.000 0.959 274 R CA -0.867 55.255 56.100 0.038 0.000 0.864 274 R CB 1.070 31.400 30.300 0.050 0.000 1.159 274 R HN 0.434 nan 8.270 nan 0.000 0.446 275 I N 6.169 126.758 120.570 0.031 0.000 2.494 275 I HA -0.054 4.117 4.170 0.001 0.000 0.289 275 I C 1.614 177.742 176.117 0.018 0.000 1.106 275 I CA -0.083 61.236 61.300 0.032 0.000 1.369 275 I CB 1.275 39.296 38.000 0.035 0.000 1.410 275 I HN 0.610 nan 8.210 nan 0.000 0.523 276 V N 2.783 122.679 119.914 -0.030 0.000 2.825 276 V HA 0.189 4.310 4.120 0.001 0.000 0.246 276 V C 0.727 176.733 176.094 -0.146 0.000 1.068 276 V CA 1.130 63.361 62.300 -0.114 0.000 1.088 276 V CB 0.039 31.717 31.823 -0.242 0.000 0.733 276 V HN 0.786 nan 8.190 nan 0.000 0.468 277 S N -0.879 114.751 115.700 -0.116 0.000 2.636 277 S HA 0.660 5.130 4.470 0.001 0.000 0.268 277 S C -1.459 173.205 174.600 0.107 0.000 1.159 277 S CA -0.250 57.910 58.200 -0.066 0.000 0.815 277 S CB 1.588 64.655 63.200 -0.222 0.000 1.130 277 S HN 1.421 nan 8.310 nan 0.000 0.471 278 W N 0.057 121.314 121.300 -0.072 0.000 3.066 278 W HA 0.816 5.476 4.660 0.001 0.000 0.330 278 W C -1.879 174.626 176.519 -0.023 0.000 1.253 278 W CA -0.800 56.524 57.345 -0.035 0.000 1.187 278 W CB 0.952 30.401 29.460 -0.017 0.000 1.434 278 W HN 1.523 nan 8.180 nan 0.000 0.572 279 A N 1.270 124.076 122.820 -0.023 0.000 2.594 279 A HA 0.641 4.962 4.320 0.001 0.000 0.296 279 A C -1.690 175.947 177.584 0.089 0.000 1.061 279 A CA -0.404 51.450 52.037 -0.305 0.000 0.689 279 A CB 1.676 20.540 19.000 -0.226 0.000 1.280 279 A HN 0.740 nan 8.150 nan 0.000 0.406 280 T N 0.607 115.190 114.554 0.049 0.000 2.861 280 T HA 0.690 5.041 4.350 0.001 0.000 0.287 280 T C -1.288 173.452 174.700 0.067 0.000 1.003 280 T CA -0.262 61.939 62.100 0.170 0.000 0.977 280 T CB 1.009 70.076 68.868 0.332 0.000 0.996 280 T HN 1.250 nan 8.240 nan 0.000 0.448 281 V N 2.573 122.527 119.914 0.067 0.000 3.049 281 V HA 0.862 4.983 4.120 0.001 0.000 0.309 281 V C 0.567 176.690 176.094 0.048 0.000 1.148 281 V CA -0.992 61.330 62.300 0.038 0.000 0.990 281 V CB 2.264 34.096 31.823 0.016 0.000 1.039 281 V HN 1.052 nan 8.190 nan 0.000 0.430 282 G N 0.560 109.380 108.800 0.034 0.000 2.417 282 G HA2 0.801 4.761 3.960 0.001 0.000 0.334 282 G HA3 0.801 4.761 3.960 0.001 0.000 0.334 282 G C -0.702 174.210 174.900 0.021 0.000 1.150 282 G CA -0.254 44.865 45.100 0.032 0.000 0.923 282 G HN 1.247 nan 8.290 nan 0.000 0.485 283 V N -1.650 118.277 119.914 0.022 0.000 3.076 283 V HA 0.646 4.766 4.120 0.001 0.000 0.311 283 V C -0.855 175.243 176.094 0.007 0.000 1.346 283 V CA -1.228 61.082 62.300 0.016 0.000 1.056 283 V CB 1.645 33.485 31.823 0.029 0.000 1.093 283 V HN 0.541 nan 8.190 nan 0.000 0.468 284 D N 1.371 121.772 120.400 0.003 0.000 2.383 284 D HA 0.345 4.985 4.640 0.001 0.000 0.252 284 D C -1.679 174.624 176.300 0.005 0.000 1.166 284 D CA -1.624 52.372 54.000 -0.006 0.000 0.879 284 D CB 1.849 42.642 40.800 -0.013 0.000 1.164 284 D HN 0.360 nan 8.370 nan 0.000 0.462 285 P HA -0.176 nan 4.420 nan 0.000 0.217 285 P C 0.953 178.262 177.300 0.015 0.000 1.148 285 P CA 1.438 64.595 63.100 0.094 0.000 0.834 285 P CB 0.237 32.089 31.700 0.254 0.000 0.783 286 K N -0.519 119.789 120.400 -0.154 0.000 2.147 286 K HA -0.047 4.273 4.320 0.001 0.000 0.205 286 K C 1.027 177.572 176.600 -0.092 0.000 1.049 286 K CA 1.467 57.611 56.287 -0.238 0.000 0.936 286 K CB -0.276 31.987 32.500 -0.395 0.000 0.722 286 K HN 0.185 nan 8.250 nan 0.000 0.446 287 V N -0.711 119.172 119.914 -0.052 0.000 2.727 287 V HA 0.144 4.265 4.120 0.001 0.000 0.336 287 V C 0.878 176.978 176.094 0.009 0.000 1.228 287 V CA -0.581 61.707 62.300 -0.020 0.000 1.270 287 V CB 0.100 31.927 31.823 0.006 0.000 1.486 287 V HN 0.135 nan 8.190 nan 0.000 0.638 288 M N 0.504 120.114 119.600 0.017 0.000 2.346 288 M HA 0.173 4.653 4.480 0.001 0.000 0.263 288 M C 1.712 178.041 176.300 0.049 0.000 1.064 288 M CA 2.451 57.779 55.300 0.046 0.000 1.083 288 M CB -1.249 31.395 32.600 0.073 0.000 1.399 288 M HN 0.321 nan 8.290 nan 0.000 0.435 289 G N 0.169 108.987 108.800 0.030 0.000 2.509 289 G HA2 -0.126 3.835 3.960 0.001 0.000 0.218 289 G HA3 -0.126 3.835 3.960 0.001 0.000 0.218 289 G C 1.551 176.457 174.900 0.009 0.000 1.124 289 G CA 1.057 46.176 45.100 0.032 0.000 0.776 289 G HN 0.698 nan 8.290 nan 0.000 0.547 290 T N -1.849 112.718 114.554 0.021 0.000 3.085 290 T HA 0.166 4.517 4.350 0.001 0.000 0.263 290 T C 2.379 177.098 174.700 0.032 0.000 1.127 290 T CA 1.059 63.175 62.100 0.027 0.000 1.103 290 T CB -0.085 68.834 68.868 0.085 0.000 0.921 290 T HN 0.180 nan 8.240 nan 0.000 0.510 291 G N 3.063 111.890 108.800 0.043 0.000 2.624 291 G HA2 -0.233 3.727 3.960 0.001 0.000 0.221 291 G HA3 -0.233 3.727 3.960 0.001 0.000 0.221 291 G C -0.523 174.410 174.900 0.055 0.000 1.169 291 G CA 1.113 46.246 45.100 0.054 0.000 0.771 291 G HN 0.492 nan 8.290 nan 0.000 0.598 292 P HA 0.010 nan 4.420 nan 0.000 0.222 292 P C 1.807 179.135 177.300 0.047 0.000 1.147 292 P CA 0.577 63.724 63.100 0.079 0.000 0.790 292 P CB -0.032 31.730 31.700 0.104 0.000 0.780 293 I N 0.813 121.384 120.570 0.001 0.000 2.133 293 I HA -0.127 4.043 4.170 0.001 0.000 0.238 293 I C -0.346 175.763 176.117 -0.014 0.000 1.074 293 I CA 1.788 63.064 61.300 -0.040 0.000 1.342 293 I CB -2.034 35.947 38.000 -0.032 0.000 1.053 293 I HN 0.038 nan 8.210 nan 0.000 0.404 294 P HA -0.130 nan 4.420 nan 0.000 0.217 294 P C 1.408 178.716 177.300 0.013 0.000 1.151 294 P CA 1.888 64.992 63.100 0.007 0.000 0.828 294 P CB -0.013 31.694 31.700 0.011 0.000 0.788 295 A N 0.092 122.932 122.820 0.034 0.000 1.933 295 A HA -0.112 4.208 4.320 0.001 0.000 0.218 295 A C 2.483 180.104 177.584 0.061 0.000 1.175 295 A CA 1.991 54.057 52.037 0.048 0.000 0.628 295 A CB -1.454 17.596 19.000 0.083 0.000 0.814 295 A HN 0.165 nan 8.150 nan 0.000 0.444 296 S N -0.690 115.060 115.700 0.084 0.000 2.387 296 S HA -0.075 4.395 4.470 0.001 0.000 0.226 296 S C 2.037 176.690 174.600 0.088 0.000 1.026 296 S CA 1.090 59.369 58.200 0.132 0.000 0.972 296 S CB -0.218 63.105 63.200 0.204 0.000 0.814 296 S HN 0.606 nan 8.310 nan 0.000 0.477 297 R N 0.906 121.425 120.500 0.031 0.000 2.115 297 R HA 0.069 4.409 4.340 0.001 0.000 0.226 297 R C 2.206 178.508 176.300 0.002 0.000 1.100 297 R CA 0.825 56.933 56.100 0.014 0.000 0.980 297 R CB -0.118 30.175 30.300 -0.012 0.000 0.875 297 R HN 0.047 nan 8.270 nan 0.000 0.445 298 K N 1.365 121.757 120.400 -0.013 0.000 2.062 298 K HA 0.054 4.374 4.320 0.001 0.000 0.205 298 K C 1.823 178.379 176.600 -0.074 0.000 1.051 298 K CA 1.574 57.830 56.287 -0.051 0.000 0.941 298 K CB -0.429 32.028 32.500 -0.072 0.000 0.719 298 K HN 0.086 nan 8.250 nan 0.000 0.440 299 A N 1.020 123.811 122.820 -0.047 0.000 1.908 299 A HA -0.120 4.201 4.320 0.001 0.000 0.218 299 A C 2.362 179.894 177.584 -0.087 0.000 1.181 299 A CA 1.689 53.686 52.037 -0.067 0.000 0.627 299 A CB -0.727 18.278 19.000 0.009 0.000 0.818 299 A HN 0.314 nan 8.150 nan 0.000 0.445 300 L N -0.756 120.465 121.223 -0.003 0.000 2.093 300 L HA -0.192 4.148 4.340 0.001 0.000 0.208 300 L C 2.669 179.538 176.870 -0.002 0.000 1.085 300 L CA 1.717 56.583 54.840 0.042 0.000 0.755 300 L CB -0.466 41.688 42.059 0.160 0.000 0.904 300 L HN 0.670 nan 8.230 nan 0.000 0.435 301 E N 0.526 120.717 120.200 -0.016 0.000 2.077 301 E HA -0.255 4.095 4.350 0.001 0.000 0.193 301 E C 2.327 178.882 176.600 -0.075 0.000 0.989 301 E CA 1.182 57.565 56.400 -0.029 0.000 0.800 301 E CB 0.045 29.726 29.700 -0.033 0.000 0.746 301 E HN 0.370 nan 8.360 nan 0.000 0.452 302 R N -0.369 120.056 120.500 -0.125 0.000 2.115 302 R HA 0.018 4.359 4.340 0.001 0.000 0.226 302 R C 2.175 178.347 176.300 -0.213 0.000 1.100 302 R CA 0.912 56.914 56.100 -0.163 0.000 0.980 302 R CB -0.072 30.106 30.300 -0.204 0.000 0.875 302 R HN 0.190 nan 8.270 nan 0.000 0.445 303 A N -0.071 122.552 122.820 -0.327 0.000 2.206 303 A HA 0.137 4.457 4.320 0.001 0.000 0.211 303 A C 1.368 178.714 177.584 -0.397 0.000 1.158 303 A CA 0.827 52.501 52.037 -0.606 0.000 0.761 303 A CB -0.176 18.027 19.000 -1.328 0.000 0.801 303 A HN 0.446 nan 8.150 nan 0.000 0.473 304 G N -2.527 106.199 108.800 -0.123 0.000 2.179 304 G HA2 -0.255 3.705 3.960 0.001 0.000 0.257 304 G HA3 -0.255 3.705 3.960 0.001 0.000 0.257 304 G C -0.219 174.841 174.900 0.267 0.000 1.010 304 G CA 0.538 45.673 45.100 0.059 0.000 0.736 304 G HN 0.387 nan 8.290 nan 0.000 0.513 305 W N 0.190 121.504 121.300 0.023 0.000 2.578 305 W HA 0.721 5.381 4.660 0.001 0.000 0.353 305 W C 0.610 177.151 176.519 0.036 0.000 1.088 305 W CA -1.685 55.679 57.345 0.032 0.000 1.235 305 W CB 0.938 30.423 29.460 0.042 0.000 1.362 305 W HN -0.002 nan 8.180 nan 0.000 0.592 306 K N 1.558 122.111 120.400 0.255 0.000 2.095 306 K HA 0.381 4.702 4.320 0.001 0.000 0.252 306 K C 1.148 177.852 176.600 0.173 0.000 0.977 306 K CA -0.804 55.580 56.287 0.162 0.000 0.900 306 K CB 1.777 34.333 32.500 0.093 0.000 1.060 306 K HN 0.288 nan 8.250 nan 0.000 0.449 307 I N 1.232 121.895 120.570 0.155 0.000 2.286 307 I HA -0.224 3.947 4.170 0.001 0.000 0.248 307 I C 2.120 178.338 176.117 0.170 0.000 1.115 307 I CA 1.590 63.009 61.300 0.198 0.000 1.392 307 I CB -0.338 37.752 38.000 0.150 0.000 1.065 307 I HN 0.945 nan 8.210 nan 0.000 0.418 308 G N 0.208 109.070 108.800 0.104 0.000 2.470 308 G HA2 -0.215 3.745 3.960 0.001 0.000 0.220 308 G HA3 -0.215 3.745 3.960 0.001 0.000 0.220 308 G C 1.113 176.021 174.900 0.012 0.000 1.121 308 G CA 0.691 45.829 45.100 0.063 0.000 0.766 308 G HN 0.324 nan 8.290 nan 0.000 0.553 309 D N 0.272 120.661 120.400 -0.018 0.000 2.269 309 D HA 0.004 4.644 4.640 0.001 0.000 0.208 309 D C 1.300 177.483 176.300 -0.195 0.000 0.963 309 D CA 0.102 54.014 54.000 -0.147 0.000 0.864 309 D CB -0.044 40.591 40.800 -0.274 0.000 0.936 309 D HN 0.255 nan 8.370 nan 0.000 0.505 310 L N 1.567 122.747 121.223 -0.071 0.000 2.453 310 L HA 0.024 4.365 4.340 0.001 0.000 0.272 310 L C 1.214 178.042 176.870 -0.071 0.000 1.182 310 L CA 0.150 54.954 54.840 -0.060 0.000 0.858 310 L CB 0.767 42.863 42.059 0.062 0.000 1.120 310 L HN -0.148 nan 8.230 nan 0.000 0.474 311 D N 2.429 122.772 120.400 -0.095 0.000 2.388 311 D HA 0.205 4.845 4.640 0.001 0.000 0.208 311 D C -0.178 176.077 176.300 -0.075 0.000 1.035 311 D CA 0.581 54.534 54.000 -0.078 0.000 0.875 311 D CB 1.106 41.857 40.800 -0.083 0.000 0.984 311 D HN 0.143 nan 8.370 nan 0.000 0.508 312 L N 0.642 121.816 121.223 -0.082 0.000 2.513 312 L HA 0.312 4.652 4.340 0.001 0.000 0.261 312 L C -1.495 175.292 176.870 -0.139 0.000 0.945 312 L CA -0.735 54.046 54.840 -0.098 0.000 0.848 312 L CB 2.648 44.672 42.059 -0.059 0.000 1.334 312 L HN -0.344 nan 8.230 nan 0.000 0.407 313 V N 2.589 122.366 119.914 -0.229 0.000 2.709 313 V HA 0.613 4.734 4.120 0.001 0.000 0.308 313 V C -0.903 175.055 176.094 -0.228 0.000 1.062 313 V CA -0.745 61.354 62.300 -0.336 0.000 0.901 313 V CB 2.085 33.418 31.823 -0.817 0.000 1.003 313 V HN 0.589 nan 8.190 nan 0.000 0.425 314 E N 3.087 123.204 120.200 -0.139 0.000 2.102 314 E HA 0.660 5.011 4.350 0.001 0.000 0.263 314 E C -0.489 176.088 176.600 -0.038 0.000 0.894 314 E CA -0.264 56.098 56.400 -0.063 0.000 0.746 314 E CB 1.966 31.666 29.700 -0.001 0.000 1.129 314 E HN 0.809 nan 8.360 nan 0.000 0.416 315 A N 4.154 126.963 122.820 -0.018 0.000 2.285 315 A HA 0.316 4.636 4.320 0.001 0.000 0.310 315 A C 0.098 177.726 177.584 0.073 0.000 1.266 315 A CA -0.810 51.268 52.037 0.067 0.000 0.832 315 A CB 0.313 19.407 19.000 0.157 0.000 1.163 315 A HN 0.431 nan 8.150 nan 0.000 0.499 316 N N 1.774 120.505 118.700 0.052 0.000 2.356 316 N HA 0.002 4.742 4.740 0.001 0.000 0.252 316 N C -0.016 175.485 175.510 -0.015 0.000 1.241 316 N CA 0.712 53.764 53.050 0.003 0.000 0.861 316 N CB 0.425 38.900 38.487 -0.020 0.000 1.075 316 N HN 0.630 nan 8.380 nan 0.000 0.461 317 E N 2.501 122.680 120.200 -0.035 0.000 2.427 317 E HA 0.214 4.565 4.350 0.001 0.000 0.259 317 E C 0.625 177.127 176.600 -0.164 0.000 1.267 317 E CA -0.441 55.961 56.400 0.004 0.000 1.425 317 E CB 0.128 29.927 29.700 0.165 0.000 1.482 317 E HN 0.657 nan 8.360 nan 0.000 0.460 318 A N 1.498 124.154 122.820 -0.273 0.000 1.917 318 A HA -0.125 4.195 4.320 0.001 0.000 0.219 318 A C 0.413 177.532 177.584 -0.774 0.000 1.182 318 A CA 1.325 53.042 52.037 -0.534 0.000 0.633 318 A CB -0.093 18.748 19.000 -0.266 0.000 0.819 318 A HN 0.372 nan 8.150 nan 0.000 0.448 319 F N -4.341 115.584 119.950 -0.041 0.000 2.591 319 F HA 0.584 5.111 4.527 0.000 0.000 0.309 319 F C 1.009 176.774 175.800 -0.059 0.000 1.098 319 F CA -0.437 57.556 58.000 -0.012 0.000 0.937 319 F CB 1.651 40.634 39.000 -0.027 0.000 1.250 319 F HN 0.025 nan 8.300 nan 0.000 0.447 320 A N 1.586 124.492 122.820 0.144 0.000 1.972 320 A HA 0.004 4.325 4.320 0.001 0.000 0.219 320 A C 2.181 179.648 177.584 -0.195 0.000 1.169 320 A CA 2.041 54.049 52.037 -0.049 0.000 0.635 320 A CB -0.962 18.112 19.000 0.123 0.000 0.810 320 A HN 0.913 nan 8.150 nan 0.000 0.446 321 A N 0.463 123.262 122.820 -0.035 0.000 1.851 321 A HA -0.233 4.088 4.320 0.001 0.000 0.216 321 A C 2.163 179.656 177.584 -0.152 0.000 1.195 321 A CA 2.220 54.209 52.037 -0.080 0.000 0.622 321 A CB -0.757 18.220 19.000 -0.039 0.000 0.831 321 A HN 0.702 nan 8.150 nan 0.000 0.444 322 Q N -0.099 119.647 119.800 -0.089 0.000 2.167 322 Q HA 0.174 4.514 4.340 0.001 0.000 0.202 322 Q C 1.831 177.708 176.000 -0.206 0.000 0.970 322 Q CA 2.025 57.752 55.803 -0.127 0.000 0.855 322 Q CB -0.919 27.809 28.738 -0.016 0.000 0.911 322 Q HN 0.491 nan 8.270 nan 0.000 0.438 323 A N 0.531 123.211 122.820 -0.233 0.000 1.898 323 A HA -0.132 4.188 4.320 0.001 0.000 0.216 323 A C 2.326 179.644 177.584 -0.443 0.000 1.181 323 A CA 1.287 53.144 52.037 -0.301 0.000 0.620 323 A CB -1.125 17.659 19.000 -0.360 0.000 0.819 323 A HN 0.607 nan 8.150 nan 0.000 0.442 324 C N -0.908 118.024 119.300 -0.614 0.000 2.425 324 C HA 0.037 4.498 4.460 0.001 0.000 0.277 324 C C 3.288 178.033 174.990 -0.409 0.000 1.280 324 C CA 0.798 59.538 59.018 -0.462 0.000 1.744 324 C CB -1.375 26.145 27.740 -0.366 0.000 1.989 324 C HN 0.696 nan 8.230 nan 0.000 0.491 325 A N 0.208 122.705 122.820 -0.539 0.000 1.873 325 A HA -0.058 4.262 4.320 0.001 0.000 0.215 325 A C 2.302 179.327 177.584 -0.932 0.000 1.186 325 A CA 1.948 53.368 52.037 -1.030 0.000 0.616 325 A CB -0.753 17.542 19.000 -1.176 0.000 0.823 325 A HN 0.339 nan 8.150 nan 0.000 0.442 326 V N 1.062 120.667 119.914 -0.515 0.000 2.287 326 V HA -0.294 3.826 4.120 0.001 0.000 0.248 326 V C 2.379 178.279 176.094 -0.323 0.000 1.053 326 V CA 2.306 64.405 62.300 -0.335 0.000 1.027 326 V CB -1.089 30.668 31.823 -0.110 0.000 0.646 326 V HN 0.549 nan 8.190 nan 0.000 0.447 327 N N 0.248 118.857 118.700 -0.153 0.000 2.043 327 N HA -0.202 4.538 4.740 0.001 0.000 0.193 327 N C 1.830 177.223 175.510 -0.195 0.000 1.037 327 N CA 1.636 54.674 53.050 -0.020 0.000 0.851 327 N CB -0.439 38.148 38.487 0.167 0.000 1.027 327 N HN 0.445 nan 8.380 nan 0.000 0.422 328 K N 0.589 120.849 120.400 -0.233 0.000 2.074 328 K HA -0.170 4.150 4.320 0.001 0.000 0.209 328 K C 1.675 178.179 176.600 -0.159 0.000 1.048 328 K CA 1.588 57.769 56.287 -0.175 0.000 0.926 328 K CB -0.100 32.277 32.500 -0.205 0.000 0.713 328 K HN 0.255 nan 8.250 nan 0.000 0.444 329 D N 0.145 120.355 120.400 -0.316 0.000 2.085 329 D HA -0.132 4.508 4.640 0.001 0.000 0.199 329 D C 1.966 178.153 176.300 -0.188 0.000 0.981 329 D CA 1.093 55.025 54.000 -0.113 0.000 0.834 329 D CB 0.097 40.828 40.800 -0.113 0.000 0.992 329 D HN 0.177 nan 8.370 nan 0.000 0.457 330 L N -0.042 120.928 121.223 -0.421 0.000 2.093 330 L HA 0.001 4.342 4.340 0.001 0.000 0.208 330 L C 1.976 178.583 176.870 -0.439 0.000 1.085 330 L CA 1.085 55.576 54.840 -0.581 0.000 0.755 330 L CB -0.535 40.778 42.059 -1.245 0.000 0.904 330 L HN 0.346 nan 8.230 nan 0.000 0.435 331 G N -0.700 107.872 108.800 -0.380 0.000 2.143 331 G HA2 -0.249 3.711 3.960 0.001 0.000 0.249 331 G HA3 -0.249 3.711 3.960 0.001 0.000 0.249 331 G C -0.089 174.825 174.900 0.023 0.000 0.981 331 G CA 0.115 45.143 45.100 -0.120 0.000 0.665 331 G HN 0.372 nan 8.290 nan 0.000 0.528 332 W N 0.660 121.974 121.300 0.023 0.000 2.137 332 W HA 0.597 5.257 4.660 0.000 0.000 0.344 332 W C 0.117 176.650 176.519 0.024 0.000 1.286 332 W CA -2.166 55.194 57.345 0.026 0.000 1.240 332 W CB 0.254 29.732 29.460 0.031 0.000 1.141 332 W HN 0.093 nan 8.180 nan 0.000 0.579 333 D N 3.799 124.368 120.400 0.283 0.000 2.412 333 D HA 0.004 4.644 4.640 0.001 0.000 0.257 333 D C -0.940 175.443 176.300 0.137 0.000 1.217 333 D CA -1.597 52.499 54.000 0.160 0.000 0.897 333 D CB 1.179 42.031 40.800 0.087 0.000 1.132 333 D HN 0.149 nan 8.370 nan 0.000 0.493 334 P HA -0.150 nan 4.420 nan 0.000 0.222 334 P C 1.157 178.480 177.300 0.038 0.000 1.147 334 P CA 0.758 63.931 63.100 0.121 0.000 0.790 334 P CB 0.017 31.799 31.700 0.138 0.000 0.780 335 S N 0.196 115.910 115.700 0.024 0.000 2.507 335 S HA -0.095 4.375 4.470 0.001 0.000 0.235 335 S C 1.752 176.331 174.600 -0.034 0.000 0.988 335 S CA 0.709 58.904 58.200 -0.007 0.000 0.944 335 S CB -1.401 61.798 63.200 -0.002 0.000 0.762 335 S HN 0.399 nan 8.310 nan 0.000 0.526 336 I N -1.428 119.111 120.570 -0.051 0.000 3.976 336 I HA 0.472 4.643 4.170 0.001 0.000 0.337 336 I C -0.641 175.381 176.117 -0.157 0.000 1.359 336 I CA -0.550 60.695 61.300 -0.092 0.000 1.098 336 I CB 0.551 38.498 38.000 -0.089 0.000 1.027 336 I HN -0.030 nan 8.210 nan 0.000 0.394 337 V N 2.881 122.704 119.914 -0.152 0.000 2.394 337 V HA 0.319 4.439 4.120 0.001 0.000 0.282 337 V C 0.007 176.045 176.094 -0.094 0.000 1.031 337 V CA -0.566 61.617 62.300 -0.195 0.000 0.881 337 V CB 0.821 32.537 31.823 -0.177 0.000 0.982 337 V HN 0.509 nan 8.190 nan 0.000 0.451 338 N N 2.336 120.987 118.700 -0.083 0.000 2.678 338 N HA -0.154 4.587 4.740 0.001 0.000 0.268 338 N C 0.978 176.466 175.510 -0.036 0.000 1.010 338 N CA 1.025 54.056 53.050 -0.032 0.000 0.784 338 N CB -0.641 37.843 38.487 -0.005 0.000 0.905 338 N HN 0.862 nan 8.380 nan 0.000 0.552 339 V N -2.670 117.222 119.914 -0.038 0.000 2.759 339 V HA -0.078 4.042 4.120 0.001 0.000 0.256 339 V C 1.257 177.326 176.094 -0.043 0.000 1.080 339 V CA 1.469 63.741 62.300 -0.048 0.000 1.101 339 V CB 0.032 31.823 31.823 -0.052 0.000 0.698 339 V HN 0.306 nan 8.190 nan 0.000 0.477 340 N N 1.411 120.111 118.700 -0.000 0.000 2.273 340 N HA 0.424 5.164 4.740 0.001 0.000 0.231 340 N C 0.827 176.423 175.510 0.142 0.000 1.134 340 N CA 0.896 53.959 53.050 0.021 0.000 0.856 340 N CB 0.654 39.135 38.487 -0.010 0.000 1.068 340 N HN 0.834 nan 8.380 nan 0.000 0.510 341 G N -0.908 107.918 108.800 0.044 0.000 2.829 341 G HA2 0.065 4.026 3.960 0.001 0.000 0.628 341 G HA3 0.065 4.026 3.960 0.001 0.000 0.628 341 G C -0.077 174.848 174.900 0.043 0.000 1.412 341 G CA -0.528 44.584 45.100 0.019 0.000 0.864 341 G HN 0.508 nan 8.290 nan 0.000 0.544 342 G N -2.177 106.628 108.800 0.009 0.000 3.222 342 G HA2 0.831 4.792 3.960 0.001 0.000 0.263 342 G HA3 0.831 4.792 3.960 0.001 0.000 0.263 342 G C 1.102 176.020 174.900 0.029 0.000 1.312 342 G CA 0.982 46.098 45.100 0.028 0.000 0.934 342 G HN 2.009 nan 8.290 nan 0.000 0.577 343 A N -0.770 122.064 122.820 0.023 0.000 2.015 343 A HA 0.087 4.407 4.320 0.001 0.000 0.219 343 A C 2.284 179.911 177.584 0.072 0.000 1.163 343 A CA 1.208 53.256 52.037 0.018 0.000 0.646 343 A CB -0.571 18.375 19.000 -0.090 0.000 0.806 343 A HN 0.509 nan 8.150 nan 0.000 0.448 344 I N -0.490 120.117 120.570 0.063 0.000 2.248 344 I HA -0.346 3.825 4.170 0.001 0.000 0.248 344 I C 2.797 178.955 176.117 0.069 0.000 1.107 344 I CA 1.338 62.689 61.300 0.086 0.000 1.373 344 I CB -0.127 37.925 38.000 0.087 0.000 1.055 344 I HN 0.402 nan 8.210 nan 0.000 0.418 345 A N 0.125 122.961 122.820 0.027 0.000 1.924 345 A HA 0.086 4.406 4.320 0.001 0.000 0.211 345 A C 2.199 179.818 177.584 0.058 0.000 1.198 345 A CA 0.632 52.645 52.037 -0.039 0.000 0.657 345 A CB -0.353 18.625 19.000 -0.037 0.000 0.852 345 A HN 0.294 nan 8.150 nan 0.000 0.454 346 I N -1.154 119.477 120.570 0.101 0.000 2.400 346 I HA 0.242 4.413 4.170 0.001 0.000 0.248 346 I C 1.339 177.574 176.117 0.196 0.000 1.109 346 I CA 1.046 62.389 61.300 0.073 0.000 1.425 346 I CB -0.170 37.798 38.000 -0.054 0.000 1.094 346 I HN 0.511 nan 8.210 nan 0.000 0.425 347 G N 0.060 108.998 108.800 0.230 0.000 2.408 347 G HA2 -0.115 3.846 3.960 0.001 0.000 0.682 347 G HA3 -0.115 3.846 3.960 0.001 0.000 0.682 347 G C -1.144 173.809 174.900 0.089 0.000 1.303 347 G CA -0.737 44.420 45.100 0.094 0.000 0.966 347 G HN 0.319 nan 8.290 nan 0.000 0.560 348 H N 0.887 119.888 119.070 -0.116 0.000 2.596 348 H HA 0.515 5.071 4.556 0.001 0.000 0.240 348 H C -2.512 172.760 175.328 -0.094 0.000 1.406 348 H CA -1.549 54.445 56.048 -0.091 0.000 1.504 348 H CB 1.487 31.186 29.762 -0.106 0.000 1.688 348 H HN 0.421 nan 8.280 nan 0.000 0.546 349 P HA 0.102 nan 4.420 nan 0.000 0.268 349 P C 1.269 178.443 177.300 -0.210 0.000 1.541 349 P CA -0.062 62.950 63.100 -0.147 0.000 1.093 349 P CB 0.361 32.017 31.700 -0.074 0.000 1.551 350 I N 2.567 122.932 120.570 -0.343 0.000 2.094 350 I HA -0.311 3.859 4.170 0.001 0.000 0.236 350 I C 2.443 178.450 176.117 -0.183 0.000 1.016 350 I CA 2.378 63.434 61.300 -0.408 0.000 1.294 350 I CB -1.194 36.619 38.000 -0.311 0.000 1.006 350 I HN 0.323 nan 8.210 nan 0.000 0.397 351 G N -0.648 108.080 108.800 -0.122 0.000 2.679 351 G HA2 0.090 4.051 3.960 0.001 0.000 0.212 351 G HA3 0.090 4.051 3.960 0.001 0.000 0.212 351 G C 1.469 176.332 174.900 -0.063 0.000 1.137 351 G CA 0.699 45.755 45.100 -0.074 0.000 0.787 351 G HN 0.558 nan 8.290 nan 0.000 0.534 352 A N -0.212 122.568 122.820 -0.067 0.000 2.140 352 A HA 0.388 4.709 4.320 0.001 0.000 0.209 352 A C 2.409 179.982 177.584 -0.018 0.000 1.181 352 A CA 1.167 53.173 52.037 -0.050 0.000 0.824 352 A CB -0.044 18.919 19.000 -0.063 0.000 0.879 352 A HN 0.177 nan 8.150 nan 0.000 0.480 353 S N 0.190 115.891 115.700 0.003 0.000 2.400 353 S HA -0.113 4.358 4.470 0.001 0.000 0.232 353 S C 1.947 176.587 174.600 0.067 0.000 1.025 353 S CA 1.382 59.627 58.200 0.075 0.000 0.993 353 S CB -0.325 63.008 63.200 0.222 0.000 0.808 353 S HN 0.747 nan 8.310 nan 0.000 0.478 354 G N 0.574 109.402 108.800 0.047 0.000 2.421 354 G HA2 0.090 4.050 3.960 0.001 0.000 0.217 354 G HA3 0.090 4.050 3.960 0.001 0.000 0.217 354 G C 1.425 176.339 174.900 0.025 0.000 1.143 354 G CA 0.697 45.822 45.100 0.042 0.000 0.784 354 G HN 0.558 nan 8.290 nan 0.000 0.541 355 A N 0.262 123.087 122.820 0.008 0.000 2.016 355 A HA 0.171 4.492 4.320 0.001 0.000 0.217 355 A C 2.323 179.924 177.584 0.028 0.000 1.162 355 A CA 1.194 53.235 52.037 0.007 0.000 0.662 355 A CB -0.284 18.706 19.000 -0.016 0.000 0.812 355 A HN 0.205 nan 8.150 nan 0.000 0.450 356 R N 0.958 121.473 120.500 0.025 0.000 2.073 356 R HA -0.134 4.206 4.340 0.001 0.000 0.234 356 R C 1.999 178.327 176.300 0.047 0.000 1.134 356 R CA 2.080 58.196 56.100 0.028 0.000 0.952 356 R CB -0.730 29.579 30.300 0.015 0.000 0.850 356 R HN 0.733 nan 8.270 nan 0.000 0.433 357 I N -1.045 119.555 120.570 0.050 0.000 2.546 357 I HA -0.142 4.029 4.170 0.001 0.000 0.255 357 I C 2.185 178.344 176.117 0.069 0.000 1.163 357 I CA 0.898 62.233 61.300 0.058 0.000 1.457 357 I CB -0.418 37.612 38.000 0.050 0.000 1.092 357 I HN 0.012 nan 8.210 nan 0.000 0.434 358 L N 1.914 123.174 121.223 0.062 0.000 2.083 358 L HA -0.139 4.201 4.340 0.001 0.000 0.209 358 L C 2.219 179.143 176.870 0.090 0.000 1.083 358 L CA 1.777 56.653 54.840 0.060 0.000 0.752 358 L CB -1.218 40.865 42.059 0.040 0.000 0.899 358 L HN 0.299 nan 8.230 nan 0.000 0.433 359 N N -1.240 117.537 118.700 0.128 0.000 2.106 359 N HA -0.162 4.578 4.740 0.001 0.000 0.188 359 N C 1.546 177.250 175.510 0.323 0.000 1.029 359 N CA 1.974 55.172 53.050 0.247 0.000 0.848 359 N CB -0.022 38.593 38.487 0.213 0.000 1.007 359 N HN 0.414 nan 8.380 nan 0.000 0.423 360 T N 1.895 116.580 114.554 0.218 0.000 2.788 360 T HA -0.107 4.243 4.350 0.001 0.000 0.268 360 T C 1.970 176.785 174.700 0.191 0.000 1.044 360 T CA 0.556 62.799 62.100 0.238 0.000 1.139 360 T CB -0.191 68.798 68.868 0.201 0.000 0.867 360 T HN 0.118 nan 8.240 nan 0.000 0.454 361 L N 0.686 121.983 121.223 0.124 0.000 2.027 361 L HA 0.094 4.434 4.340 0.001 0.000 0.206 361 L C 2.149 179.051 176.870 0.053 0.000 1.074 361 L CA 1.531 56.413 54.840 0.069 0.000 0.745 361 L CB -0.498 41.586 42.059 0.042 0.000 0.898 361 L HN 0.211 nan 8.230 nan 0.000 0.433 362 L N -1.662 119.581 121.223 0.034 0.000 2.046 362 L HA -0.206 4.134 4.340 0.001 0.000 0.208 362 L C 2.349 179.129 176.870 -0.149 0.000 1.077 362 L CA 1.321 56.103 54.840 -0.095 0.000 0.747 362 L CB -0.513 41.423 42.059 -0.205 0.000 0.896 362 L HN 0.210 nan 8.230 nan 0.000 0.432 363 F N 0.003 119.973 119.950 0.033 0.000 2.206 363 F HA -0.161 4.367 4.527 0.001 0.000 0.298 363 F C 2.611 178.419 175.800 0.012 0.000 1.090 363 F CA 1.232 59.249 58.000 0.029 0.000 1.323 363 F CB -0.227 38.801 39.000 0.047 0.000 1.028 363 F HN 0.029 nan 8.300 nan 0.000 0.492 364 E N 0.295 120.596 120.200 0.168 0.000 2.150 364 E HA -0.187 4.163 4.350 0.001 0.000 0.193 364 E C 2.091 178.708 176.600 0.029 0.000 0.985 364 E CA 1.311 57.754 56.400 0.072 0.000 0.814 364 E CB -0.297 29.428 29.700 0.043 0.000 0.752 364 E HN 0.347 nan 8.360 nan 0.000 0.466 365 M N -0.204 119.404 119.600 0.014 0.000 2.159 365 M HA -0.138 4.343 4.480 0.001 0.000 0.263 365 M C 2.286 178.576 176.300 -0.017 0.000 1.063 365 M CA 1.544 56.837 55.300 -0.011 0.000 1.110 365 M CB -0.147 32.441 32.600 -0.020 0.000 1.374 365 M HN -0.016 nan 8.290 nan 0.000 0.411 366 K N 0.440 120.827 120.400 -0.021 0.000 2.057 366 K HA -0.188 4.133 4.320 0.001 0.000 0.206 366 K C 2.090 178.697 176.600 0.012 0.000 1.050 366 K CA 1.385 57.663 56.287 -0.016 0.000 0.935 366 K CB -0.041 32.441 32.500 -0.030 0.000 0.715 366 K HN 0.133 nan 8.250 nan 0.000 0.439 367 R N 0.804 121.323 120.500 0.031 0.000 2.073 367 R HA -0.127 4.213 4.340 0.001 0.000 0.234 367 R C 2.263 178.564 176.300 0.002 0.000 1.134 367 R CA 1.992 58.106 56.100 0.025 0.000 0.952 367 R CB -0.126 30.191 30.300 0.028 0.000 0.850 367 R HN 0.283 nan 8.270 nan 0.000 0.433 368 R N -1.155 119.342 120.500 -0.006 0.000 2.300 368 R HA 0.181 4.521 4.340 0.001 0.000 0.199 368 R C 0.701 176.990 176.300 -0.018 0.000 0.920 368 R CA 0.738 56.828 56.100 -0.016 0.000 1.046 368 R CB 0.311 30.597 30.300 -0.023 0.000 0.984 368 R HN 0.316 nan 8.270 nan 0.000 0.493 369 G N 0.761 109.552 108.800 -0.016 0.000 2.182 369 G HA2 -0.284 3.677 3.960 0.001 0.000 0.248 369 G HA3 -0.284 3.677 3.960 0.001 0.000 0.248 369 G C 0.210 175.094 174.900 -0.027 0.000 1.042 369 G CA 0.021 45.110 45.100 -0.019 0.000 0.775 369 G HN 0.692 nan 8.290 nan 0.000 0.501 370 A N -0.561 122.241 122.820 -0.030 0.000 2.462 370 A HA 0.669 4.990 4.320 0.001 0.000 0.243 370 A C 1.380 178.939 177.584 -0.042 0.000 1.076 370 A CA 0.811 52.824 52.037 -0.040 0.000 0.773 370 A CB 0.287 19.264 19.000 -0.039 0.000 1.010 370 A HN 0.517 nan 8.150 nan 0.000 0.493 371 R N 0.586 121.048 120.500 -0.063 0.000 2.146 371 R HA 0.101 4.441 4.340 0.001 0.000 0.206 371 R C -0.150 176.106 176.300 -0.073 0.000 1.049 371 R CA 0.739 56.800 56.100 -0.065 0.000 1.029 371 R CB 0.138 30.383 30.300 -0.091 0.000 0.949 371 R HN 0.650 nan 8.270 nan 0.000 0.471 372 K N 0.385 120.704 120.400 -0.135 0.000 2.397 372 K HA 0.474 4.795 4.320 0.001 0.000 0.253 372 K C -0.779 175.795 176.600 -0.043 0.000 0.932 372 K CA -0.473 55.698 56.287 -0.194 0.000 0.795 372 K CB 2.433 34.530 32.500 -0.672 0.000 1.159 372 K HN 0.091 nan 8.250 nan 0.000 0.424 373 G N 1.776 110.660 108.800 0.140 0.000 2.660 373 G HA2 0.705 4.665 3.960 0.001 0.000 0.294 373 G HA3 0.705 4.665 3.960 0.001 0.000 0.294 373 G C -2.034 172.996 174.900 0.216 0.000 1.369 373 G CA -0.640 44.533 45.100 0.122 0.000 0.912 373 G HN 0.479 nan 8.290 nan 0.000 0.479 374 L N 0.499 121.788 121.223 0.111 0.000 2.455 374 L HA 0.867 5.208 4.340 0.001 0.000 0.264 374 L C -0.324 176.575 176.870 0.048 0.000 0.968 374 L CA -0.761 54.152 54.840 0.122 0.000 0.827 374 L CB 2.054 44.213 42.059 0.166 0.000 1.317 374 L HN 0.880 nan 8.230 nan 0.000 0.407 375 A N 2.655 125.521 122.820 0.077 0.000 2.350 375 A HA 0.850 5.170 4.320 0.001 0.000 0.324 375 A C -0.640 177.005 177.584 0.102 0.000 1.118 375 A CA -0.362 51.713 52.037 0.064 0.000 0.783 375 A CB 1.854 20.891 19.000 0.061 0.000 1.236 375 A HN 0.667 nan 8.150 nan 0.000 0.457 376 T N 0.948 115.565 114.554 0.105 0.000 2.889 376 T HA 0.639 4.989 4.350 0.001 0.000 0.315 376 T C -1.860 172.909 174.700 0.115 0.000 1.291 376 T CA -0.310 61.871 62.100 0.135 0.000 1.028 376 T CB 0.567 69.555 68.868 0.200 0.000 1.235 376 T HN 0.684 nan 8.240 nan 0.000 0.491 377 L N 2.669 123.959 121.223 0.112 0.000 2.465 377 L HA 0.688 5.028 4.340 0.001 0.000 0.257 377 L C 0.378 177.308 176.870 0.100 0.000 0.988 377 L CA -0.919 53.979 54.840 0.096 0.000 0.827 377 L CB 1.546 43.664 42.059 0.098 0.000 1.397 377 L HN 0.995 nan 8.230 nan 0.000 0.410 378 C N 0.107 119.462 119.300 0.092 0.000 2.480 378 C HA 0.858 5.319 4.460 0.001 0.000 0.358 378 C C 0.047 175.107 174.990 0.117 0.000 1.309 378 C CA -0.864 58.213 59.018 0.098 0.000 2.465 378 C CB 0.214 28.011 27.740 0.094 0.000 2.379 378 C HN 0.648 nan 8.230 nan 0.000 0.642 379 I N 1.232 121.869 120.570 0.113 0.000 2.586 379 I HA 0.440 4.610 4.170 0.001 0.000 0.288 379 I C 0.795 176.979 176.117 0.112 0.000 1.147 379 I CA -0.186 61.181 61.300 0.112 0.000 1.047 379 I CB 1.475 39.536 38.000 0.102 0.000 1.244 379 I HN 1.078 nan 8.210 nan 0.000 0.429 380 G N 2.781 111.647 108.800 0.111 0.000 2.559 380 G HA2 0.387 4.347 3.960 0.001 0.000 0.235 380 G HA3 0.387 4.347 3.960 0.001 0.000 0.235 380 G C 0.995 175.973 174.900 0.129 0.000 1.266 380 G CA 0.709 45.874 45.100 0.108 0.000 0.847 380 G HN 1.235 nan 8.290 nan 0.000 0.583 381 G N -0.507 108.399 108.800 0.178 0.000 2.199 381 G HA2 0.235 4.195 3.960 0.001 0.000 0.254 381 G HA3 0.235 4.195 3.960 0.001 0.000 0.254 381 G C 1.245 176.260 174.900 0.192 0.000 0.982 381 G CA 0.929 46.200 45.100 0.285 0.000 0.632 381 G HN 2.766 nan 8.290 nan 0.000 0.529 382 G N -0.813 108.064 108.800 0.128 0.000 2.600 382 G HA2 0.115 4.075 3.960 0.001 0.000 0.251 382 G HA3 0.115 4.075 3.960 0.001 0.000 0.251 382 G C -0.103 174.841 174.900 0.073 0.000 1.142 382 G CA 0.787 45.936 45.100 0.082 0.000 0.994 382 G HN 1.137 nan 8.290 nan 0.000 0.511 383 M N -0.688 118.962 119.600 0.084 0.000 2.719 383 M HA 0.785 5.265 4.480 0.001 0.000 0.291 383 M C 0.484 176.835 176.300 0.085 0.000 1.264 383 M CA -0.400 54.949 55.300 0.082 0.000 0.811 383 M CB 2.455 35.110 32.600 0.092 0.000 1.756 383 M HN 0.601 nan 8.290 nan 0.000 0.464 384 G N -0.013 108.840 108.800 0.088 0.000 2.619 384 G HA2 0.695 4.655 3.960 0.001 0.000 0.296 384 G HA3 0.695 4.655 3.960 0.001 0.000 0.296 384 G C -2.268 172.703 174.900 0.119 0.000 1.334 384 G CA -0.590 44.568 45.100 0.097 0.000 0.934 384 G HN 0.569 nan 8.290 nan 0.000 0.476 385 V N -0.226 119.767 119.914 0.133 0.000 2.962 385 V HA 0.941 5.061 4.120 0.001 0.000 0.313 385 V C -0.558 175.636 176.094 0.167 0.000 1.099 385 V CA -0.117 62.286 62.300 0.172 0.000 0.971 385 V CB 1.838 33.762 31.823 0.169 0.000 1.028 385 V HN 1.745 nan 8.190 nan 0.000 0.430 386 A N 6.264 129.205 122.820 0.202 0.000 2.539 386 A HA 0.929 5.249 4.320 0.001 0.000 0.296 386 A C -1.138 176.571 177.584 0.208 0.000 1.073 386 A CA -0.641 51.502 52.037 0.178 0.000 0.700 386 A CB 2.059 21.150 19.000 0.150 0.000 1.296 386 A HN 1.148 nan 8.150 nan 0.000 0.405 387 M N 1.319 121.015 119.600 0.160 0.000 2.386 387 M HA 0.531 5.011 4.480 0.001 0.000 0.293 387 M C -1.789 174.570 176.300 0.097 0.000 1.120 387 M CA -0.218 55.169 55.300 0.145 0.000 0.909 387 M CB 1.709 34.381 32.600 0.119 0.000 1.661 387 M HN 0.732 nan 8.290 nan 0.000 0.452 388 C N 4.932 124.252 119.300 0.033 0.000 2.376 388 C HA 0.752 5.212 4.460 0.001 0.000 0.335 388 C C -0.462 174.544 174.990 0.026 0.000 1.229 388 C CA -0.764 58.251 59.018 -0.005 0.000 1.867 388 C CB 0.720 28.241 27.740 -0.365 0.000 2.319 388 C HN 0.631 nan 8.230 nan 0.000 0.515 389 I N 2.387 123.060 120.570 0.173 0.000 2.582 389 I HA 0.485 4.656 4.170 0.001 0.000 0.292 389 I C -0.244 176.064 176.117 0.317 0.000 1.066 389 I CA -0.230 61.174 61.300 0.174 0.000 1.053 389 I CB 1.706 39.768 38.000 0.103 0.000 1.241 389 I HN 0.726 nan 8.210 nan 0.000 0.421 390 E N 3.013 123.369 120.200 0.259 0.000 2.212 390 E HA 0.440 4.790 4.350 0.001 0.000 0.268 390 E C -0.401 176.262 176.600 0.104 0.000 0.902 390 E CA -0.496 56.041 56.400 0.228 0.000 0.779 390 E CB 1.937 31.820 29.700 0.305 0.000 1.172 390 E HN 0.693 nan 8.360 nan 0.000 0.409 391 S N 3.577 119.310 115.700 0.056 0.000 2.572 391 S HA 0.208 4.679 4.470 0.001 0.000 0.279 391 S C 0.489 175.105 174.600 0.026 0.000 1.341 391 S CA -0.584 57.628 58.200 0.020 0.000 1.043 391 S CB 0.488 63.687 63.200 -0.002 0.000 0.887 391 S HN 0.450 nan 8.310 nan 0.000 0.516 392 L N 0.000 121.231 121.223 0.013 0.000 2.949 392 L HA 0.000 4.340 4.340 0.001 0.000 0.249 392 L CA 0.000 54.848 54.840 0.014 0.000 0.813 392 L CB 0.000 42.064 42.059 0.009 0.000 0.961 392 L HN 0.000 nan 8.230 nan 0.000 0.502