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_D 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 0.000 174.610 174.600 0.017 0.000 1.055 1 S CA 0.000 58.209 58.200 0.015 0.000 1.107 1 S CB 0.000 63.210 63.200 0.016 0.000 0.593 2 T N 2.862 117.427 114.554 0.018 0.000 2.903 2 T HA 0.178 4.528 4.350 -0.000 0.000 0.299 2 T C -2.389 172.325 174.700 0.023 0.000 1.041 2 T CA -0.105 62.007 62.100 0.021 0.000 1.138 2 T CB -0.524 68.357 68.868 0.021 0.000 1.040 2 T HN 0.249 nan 8.240 nan 0.000 0.524 3 P HA 0.260 nan 4.420 nan 0.000 0.271 3 P C -1.203 176.113 177.300 0.027 0.000 1.226 3 P CA -0.189 62.926 63.100 0.025 0.000 0.765 3 P CB 0.713 32.429 31.700 0.028 0.000 0.835 4 S N 4.121 119.835 115.700 0.024 0.000 2.594 4 S HA 0.497 4.967 4.470 -0.000 0.000 0.322 4 S C -0.555 174.058 174.600 0.021 0.000 1.085 4 S CA -0.733 57.482 58.200 0.025 0.000 1.116 4 S CB -0.272 62.944 63.200 0.026 0.000 0.979 4 S HN 0.138 nan 8.310 nan 0.000 0.465 5 I N 6.314 126.896 120.570 0.020 0.000 2.362 5 I HA 0.420 4.590 4.170 -0.000 0.000 0.289 5 I C 0.262 176.384 176.117 0.008 0.000 0.994 5 I CA -0.930 60.377 61.300 0.012 0.000 1.158 5 I CB 1.002 39.006 38.000 0.008 0.000 1.315 5 I HN 0.519 nan 8.210 nan 0.000 0.451 6 V N 4.677 124.593 119.914 0.003 0.000 2.881 6 V HA 0.635 4.755 4.120 -0.000 0.000 0.316 6 V C -0.063 176.025 176.094 -0.010 0.000 1.070 6 V CA -0.838 61.462 62.300 -0.001 0.000 0.976 6 V CB 2.398 34.221 31.823 -0.000 0.000 1.038 6 V HN 0.474 nan 8.190 nan 0.000 0.446 7 I N 3.511 124.071 120.570 -0.017 0.000 2.282 7 I HA 0.405 4.575 4.170 -0.000 0.000 0.290 7 I C 1.576 177.673 176.117 -0.034 0.000 1.090 7 I CA 0.035 61.320 61.300 -0.026 0.000 1.231 7 I CB 0.989 38.970 38.000 -0.032 0.000 1.434 7 I HN 0.924 nan 8.210 nan 0.000 0.487 8 A N 4.887 127.693 122.820 -0.022 0.000 1.873 8 A HA -0.117 4.203 4.320 -0.000 0.000 0.218 8 A C 1.161 178.730 177.584 -0.025 0.000 1.193 8 A CA 1.887 53.912 52.037 -0.020 0.000 0.629 8 A CB -0.233 18.762 19.000 -0.007 0.000 0.826 8 A HN 0.679 nan 8.150 nan 0.000 0.447 9 S N -3.385 112.309 115.700 -0.011 0.000 2.618 9 S HA 0.793 5.263 4.470 -0.000 0.000 0.277 9 S C -0.675 173.950 174.600 0.041 0.000 1.138 9 S CA -0.197 58.010 58.200 0.012 0.000 0.844 9 S CB 1.709 64.936 63.200 0.047 0.000 1.127 9 S HN 1.575 nan 8.310 nan 0.000 0.474 10 A N 0.184 123.083 122.820 0.131 0.000 2.515 10 A HA 0.991 5.311 4.320 -0.000 0.000 0.298 10 A C -0.573 177.206 177.584 0.326 0.000 1.059 10 A CA -0.515 51.654 52.037 0.220 0.000 0.698 10 A CB 1.367 20.508 19.000 0.235 0.000 1.289 10 A HN 2.004 nan 8.150 nan 0.000 0.404 11 A N 1.361 124.282 122.820 0.169 0.000 2.539 11 A HA 0.946 5.266 4.320 -0.000 0.000 0.296 11 A C -0.472 177.130 177.584 0.031 0.000 1.073 11 A CA -0.585 51.499 52.037 0.080 0.000 0.700 11 A CB 1.385 20.414 19.000 0.048 0.000 1.296 11 A HN 1.623 nan 8.150 nan 0.000 0.405 12 R N -0.273 120.217 120.500 -0.017 0.000 2.740 12 R HA 0.753 5.093 4.340 -0.000 0.000 0.273 12 R C -0.273 176.007 176.300 -0.032 0.000 0.998 12 R CA -0.059 56.026 56.100 -0.025 0.000 0.900 12 R CB 1.231 31.521 30.300 -0.016 0.000 1.223 12 R HN 0.800 nan 8.270 nan 0.000 0.466 13 T N -0.414 114.114 114.554 -0.044 0.000 2.788 13 T HA 0.546 4.896 4.350 -0.000 0.000 0.287 13 T C 0.810 175.526 174.700 0.028 0.000 1.007 13 T CA -0.341 61.752 62.100 -0.012 0.000 1.005 13 T CB 0.958 69.751 68.868 -0.124 0.000 1.012 13 T HN 0.786 nan 8.240 nan 0.000 0.530 14 A N 0.906 123.787 122.820 0.101 0.000 2.448 14 A HA 0.504 4.824 4.320 -0.000 0.000 0.239 14 A C 0.296 177.963 177.584 0.138 0.000 1.080 14 A CA -0.683 51.395 52.037 0.069 0.000 0.779 14 A CB -0.142 18.904 19.000 0.077 0.000 1.026 14 A HN 0.835 nan 8.150 nan 0.000 0.499 15 V N 1.412 121.346 119.914 0.034 0.000 2.432 15 V HA 0.515 4.634 4.120 -0.000 0.000 0.275 15 V C 1.086 177.180 176.094 -0.001 0.000 1.043 15 V CA 0.249 62.575 62.300 0.044 0.000 0.925 15 V CB 1.009 32.818 31.823 -0.022 0.000 0.985 15 V HN 1.118 nan 8.190 nan 0.000 0.466 16 G N 3.230 112.029 108.800 -0.001 0.000 2.437 16 G HA2 0.521 4.481 3.960 -0.000 0.000 0.319 16 G HA3 0.521 4.481 3.960 -0.000 0.000 0.319 16 G C -0.235 174.624 174.900 -0.068 0.000 1.158 16 G CA -0.396 44.590 45.100 -0.189 0.000 0.899 16 G HN 0.664 nan 8.290 nan 0.000 0.502 17 S N -0.152 115.525 115.700 -0.038 0.000 2.610 17 S HA 0.379 4.848 4.470 -0.000 0.000 0.273 17 S C -0.230 174.428 174.600 0.096 0.000 1.274 17 S CA -0.489 57.748 58.200 0.062 0.000 1.023 17 S CB 1.177 64.497 63.200 0.199 0.000 0.962 17 S HN 0.439 nan 8.310 nan 0.000 0.523 18 F N 3.289 123.209 119.950 -0.049 0.000 2.629 18 F HA -0.030 4.497 4.527 -0.000 0.000 0.369 18 F C 1.284 177.086 175.800 0.004 0.000 1.125 18 F CA -0.056 57.931 58.000 -0.021 0.000 1.330 18 F CB -0.340 38.656 39.000 -0.007 0.000 1.071 18 F HN 0.673 nan 8.300 nan 0.000 0.595 19 N N 2.364 120.779 118.700 -0.475 0.000 2.677 19 N HA -0.230 4.510 4.740 -0.000 0.000 0.249 19 N C 0.316 175.741 175.510 -0.143 0.000 1.073 19 N CA 0.938 53.778 53.050 -0.349 0.000 0.737 19 N CB -1.179 37.051 38.487 -0.429 0.000 0.999 19 N HN 0.826 nan 8.380 nan 0.000 0.543 20 G N -0.590 108.155 108.800 -0.091 0.000 3.310 20 G HA2 0.604 4.563 3.960 -0.000 0.000 0.176 20 G HA3 0.604 4.563 3.960 -0.000 0.000 0.176 20 G C 1.103 175.932 174.900 -0.120 0.000 1.307 20 G CA 0.422 45.473 45.100 -0.082 0.000 0.935 20 G HN 0.243 nan 8.290 nan 0.000 0.628 21 A N -0.289 122.397 122.820 -0.224 0.000 1.909 21 A HA -0.099 4.220 4.320 -0.000 0.000 0.221 21 A C 1.646 179.114 177.584 -0.194 0.000 1.223 21 A CA 2.209 54.041 52.037 -0.341 0.000 0.658 21 A CB -0.721 17.839 19.000 -0.733 0.000 0.831 21 A HN 0.446 nan 8.150 nan 0.000 0.462 22 F N -0.791 119.150 119.950 -0.015 0.000 2.684 22 F HA 0.525 5.052 4.527 -0.000 0.000 0.298 22 F C 2.016 177.787 175.800 -0.049 0.000 1.120 22 F CA -0.780 57.197 58.000 -0.040 0.000 1.332 22 F CB -1.043 37.887 39.000 -0.118 0.000 0.986 22 F HN 0.251 nan 8.300 nan 0.000 0.524 23 A N 0.574 123.432 122.820 0.064 0.000 1.958 23 A HA -0.231 4.088 4.320 -0.000 0.000 0.221 23 A C 1.787 179.372 177.584 0.002 0.000 1.178 23 A CA 1.946 53.975 52.037 -0.014 0.000 0.642 23 A CB -0.436 18.528 19.000 -0.060 0.000 0.816 23 A HN 0.418 nan 8.150 nan 0.000 0.453 24 N N -0.465 118.259 118.700 0.039 0.000 2.338 24 N HA 0.081 4.821 4.740 -0.000 0.000 0.251 24 N C -0.954 174.584 175.510 0.047 0.000 1.199 24 N CA 0.086 53.156 53.050 0.034 0.000 0.879 24 N CB 0.794 39.297 38.487 0.027 0.000 1.159 24 N HN 0.208 nan 8.380 nan 0.000 0.514 25 T N 2.610 117.196 114.554 0.054 0.000 2.743 25 T HA 0.304 4.654 4.350 -0.000 0.000 0.292 25 T C -2.459 172.199 174.700 -0.069 0.000 0.972 25 T CA -1.283 60.819 62.100 0.005 0.000 0.967 25 T CB 1.782 70.640 68.868 -0.016 0.000 0.926 25 T HN -0.018 nan 8.240 nan 0.000 0.459 26 P HA 0.104 nan 4.420 nan 0.000 0.265 26 P C 0.610 177.793 177.300 -0.196 0.000 1.187 26 P CA -0.103 62.943 63.100 -0.092 0.000 0.766 26 P CB 0.474 32.131 31.700 -0.072 0.000 0.820 27 A N 3.711 126.473 122.820 -0.098 0.000 1.940 27 A HA -0.244 4.076 4.320 -0.000 0.000 0.219 27 A C 1.923 179.422 177.584 -0.142 0.000 1.176 27 A CA 1.809 53.769 52.037 -0.128 0.000 0.631 27 A CB -1.563 17.407 19.000 -0.051 0.000 0.814 27 A HN 0.805 nan 8.150 nan 0.000 0.446 28 H N -0.935 118.085 119.070 -0.083 0.000 2.495 28 H HA 0.043 4.599 4.556 -0.000 0.000 0.287 28 H C 1.433 176.730 175.328 -0.052 0.000 1.033 28 H CA 1.298 57.308 56.048 -0.063 0.000 1.307 28 H CB -0.304 29.437 29.762 -0.035 0.000 1.401 28 H HN 0.639 nan 8.280 nan 0.000 0.555 29 E N 0.969 120.795 120.200 -0.624 0.000 2.107 29 E HA -0.027 4.323 4.350 -0.000 0.000 0.191 29 E C 2.540 179.046 176.600 -0.156 0.000 0.982 29 E CA 0.676 56.883 56.400 -0.320 0.000 0.809 29 E CB 0.175 29.729 29.700 -0.243 0.000 0.756 29 E HN 0.410 nan 8.360 nan 0.000 0.459 30 L N 0.461 121.430 121.223 -0.424 0.000 2.056 30 L HA -0.092 4.248 4.340 -0.000 0.000 0.207 30 L C 2.594 179.306 176.870 -0.265 0.000 1.078 30 L CA 1.193 55.682 54.840 -0.584 0.000 0.749 30 L CB -0.679 40.946 42.059 -0.725 0.000 0.901 30 L HN 0.228 nan 8.230 nan 0.000 0.433 31 G N -0.307 108.389 108.800 -0.173 0.000 2.418 31 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.217 31 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.217 31 G C 1.776 176.651 174.900 -0.041 0.000 1.158 31 G CA 0.816 45.862 45.100 -0.090 0.000 0.771 31 G HN 0.461 nan 8.290 nan 0.000 0.545 32 A N 0.198 123.013 122.820 -0.010 0.000 1.933 32 A HA -0.007 4.313 4.320 -0.000 0.000 0.218 32 A C 2.513 180.116 177.584 0.032 0.000 1.175 32 A CA 2.402 54.454 52.037 0.024 0.000 0.628 32 A CB -0.861 18.171 19.000 0.053 0.000 0.814 32 A HN 0.297 nan 8.150 nan 0.000 0.444 33 T N -0.698 113.891 114.554 0.058 0.000 2.821 33 T HA -0.083 4.267 4.350 -0.000 0.000 0.267 33 T C 1.800 176.522 174.700 0.036 0.000 1.046 33 T CA 1.438 63.587 62.100 0.081 0.000 1.139 33 T CB -0.248 68.753 68.868 0.220 0.000 0.871 33 T HN 0.144 nan 8.240 nan 0.000 0.454 34 V N 0.948 120.865 119.914 0.004 0.000 2.453 34 V HA -0.040 4.080 4.120 -0.000 0.000 0.247 34 V C 2.267 178.362 176.094 0.002 0.000 1.048 34 V CA 1.146 63.443 62.300 -0.005 0.000 1.049 34 V CB -0.414 31.389 31.823 -0.033 0.000 0.672 34 V HN 0.470 nan 8.190 nan 0.000 0.457 35 I N -0.427 120.140 120.570 -0.004 0.000 2.202 35 I HA -0.209 3.961 4.170 -0.000 0.000 0.242 35 I C 2.566 178.688 176.117 0.008 0.000 1.091 35 I CA 1.570 62.868 61.300 -0.003 0.000 1.368 35 I CB -0.411 37.584 38.000 -0.007 0.000 1.058 35 I HN 0.205 nan 8.210 nan 0.000 0.410 36 S N 0.579 116.287 115.700 0.013 0.000 2.383 36 S HA -0.174 4.295 4.470 -0.000 0.000 0.229 36 S C 2.146 176.757 174.600 0.019 0.000 1.030 36 S CA 1.431 59.640 58.200 0.016 0.000 1.002 36 S CB -0.321 62.889 63.200 0.016 0.000 0.829 36 S HN 0.555 nan 8.310 nan 0.000 0.467 37 A N 1.044 123.878 122.820 0.023 0.000 2.016 37 A HA 0.048 4.368 4.320 -0.000 0.000 0.217 37 A C 2.337 179.945 177.584 0.040 0.000 1.162 37 A CA 1.181 53.237 52.037 0.030 0.000 0.662 37 A CB -0.673 18.345 19.000 0.031 0.000 0.812 37 A HN 0.489 nan 8.150 nan 0.000 0.450 38 V N -2.626 117.309 119.914 0.036 0.000 2.453 38 V HA -0.124 3.995 4.120 -0.000 0.000 0.247 38 V C 2.113 178.226 176.094 0.032 0.000 1.048 38 V CA 1.377 63.702 62.300 0.042 0.000 1.049 38 V CB -1.014 30.828 31.823 0.031 0.000 0.672 38 V HN 0.226 nan 8.190 nan 0.000 0.457 39 L N 0.970 122.207 121.223 0.022 0.000 2.042 39 L HA -0.115 4.225 4.340 -0.000 0.000 0.210 39 L C 2.720 179.603 176.870 0.021 0.000 1.076 39 L CA 2.047 56.898 54.840 0.018 0.000 0.749 39 L CB -1.448 40.619 42.059 0.014 0.000 0.893 39 L HN 0.466 nan 8.230 nan 0.000 0.432 40 E N -0.965 119.250 120.200 0.025 0.000 2.072 40 E HA -0.149 4.201 4.350 -0.000 0.000 0.190 40 E C 2.308 178.927 176.600 0.032 0.000 0.982 40 E CA 0.713 57.128 56.400 0.025 0.000 0.803 40 E CB -0.070 29.644 29.700 0.024 0.000 0.755 40 E HN 0.386 nan 8.360 nan 0.000 0.453 41 R N 0.263 120.790 120.500 0.045 0.000 2.148 41 R HA -0.008 4.332 4.340 -0.000 0.000 0.227 41 R C 2.058 178.386 176.300 0.046 0.000 1.103 41 R CA 1.048 57.183 56.100 0.059 0.000 0.983 41 R CB -0.024 30.334 30.300 0.096 0.000 0.874 41 R HN 0.080 nan 8.270 nan 0.000 0.451 42 A N -0.303 122.537 122.820 0.035 0.000 2.081 42 A HA 0.226 4.546 4.320 -0.000 0.000 0.214 42 A C 1.532 179.127 177.584 0.018 0.000 1.158 42 A CA 0.758 52.808 52.037 0.023 0.000 0.724 42 A CB -0.005 19.006 19.000 0.017 0.000 0.826 42 A HN 0.383 nan 8.150 nan 0.000 0.463 43 G N -1.188 107.623 108.800 0.019 0.000 2.147 43 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.244 43 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.244 43 G C 0.104 175.011 174.900 0.012 0.000 1.005 43 G CA 0.255 45.364 45.100 0.015 0.000 0.713 43 G HN 0.795 nan 8.290 nan 0.000 0.515 44 V N 0.738 120.659 119.914 0.012 0.000 2.481 44 V HA 0.739 4.858 4.120 -0.000 0.000 0.286 44 V C 0.970 177.070 176.094 0.010 0.000 1.042 44 V CA -0.221 62.085 62.300 0.010 0.000 0.928 44 V CB 1.553 33.381 31.823 0.009 0.000 0.986 44 V HN 1.043 nan 8.190 nan 0.000 0.462 45 A N 3.721 126.546 122.820 0.009 0.000 2.388 45 A HA 0.628 4.948 4.320 -0.000 0.000 0.257 45 A C 1.447 179.035 177.584 0.008 0.000 1.095 45 A CA 0.280 52.322 52.037 0.008 0.000 0.791 45 A CB 0.651 19.655 19.000 0.008 0.000 1.029 45 A HN 1.305 nan 8.150 nan 0.000 0.489 46 A N 2.233 125.058 122.820 0.008 0.000 2.024 46 A HA 0.045 4.364 4.320 -0.000 0.000 0.220 46 A C 2.084 179.672 177.584 0.008 0.000 1.164 46 A CA 2.154 54.196 52.037 0.008 0.000 0.643 46 A CB -0.960 18.044 19.000 0.008 0.000 0.806 46 A HN 1.389 nan 8.150 nan 0.000 0.451 47 G N -0.619 108.186 108.800 0.008 0.000 2.471 47 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.219 47 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.219 47 G C 1.234 176.139 174.900 0.009 0.000 1.125 47 G CA 0.750 45.855 45.100 0.008 0.000 0.775 47 G HN 0.691 nan 8.290 nan 0.000 0.548 48 E N -0.143 120.062 120.200 0.008 0.000 2.502 48 E HA 0.087 4.437 4.350 -0.000 0.000 0.194 48 E C 0.087 176.693 176.600 0.009 0.000 1.062 48 E CA -0.318 56.087 56.400 0.009 0.000 0.867 48 E CB 0.540 30.244 29.700 0.008 0.000 0.888 48 E HN 0.190 nan 8.360 nan 0.000 0.510 49 V N 2.389 122.308 119.914 0.008 0.000 2.470 49 V HA -0.017 4.103 4.120 -0.000 0.000 0.276 49 V C 0.813 176.915 176.094 0.013 0.000 1.040 49 V CA 0.202 62.507 62.300 0.008 0.000 1.008 49 V CB 0.991 32.817 31.823 0.004 0.000 0.990 49 V HN 0.177 nan 8.190 nan 0.000 0.477 50 N N 3.088 121.798 118.700 0.017 0.000 2.290 50 N HA 0.036 4.776 4.740 -0.000 0.000 0.179 50 N C 0.437 175.971 175.510 0.039 0.000 1.016 50 N CA 0.571 53.638 53.050 0.027 0.000 0.871 50 N CB 0.427 38.933 38.487 0.031 0.000 0.987 50 N HN 0.812 nan 8.380 nan 0.000 0.431 51 E N -0.199 120.022 120.200 0.035 0.000 2.363 51 E HA 0.321 4.671 4.350 -0.000 0.000 0.281 51 E C -1.894 174.701 176.600 -0.009 0.000 0.953 51 E CA -0.513 55.917 56.400 0.049 0.000 0.778 51 E CB 1.866 31.636 29.700 0.117 0.000 1.220 51 E HN -0.262 nan 8.360 nan 0.000 0.431 52 V N 5.009 124.897 119.914 -0.043 0.000 2.398 52 V HA 0.501 4.621 4.120 -0.000 0.000 0.286 52 V C -0.240 175.685 176.094 -0.281 0.000 1.026 52 V CA -0.501 61.728 62.300 -0.119 0.000 0.868 52 V CB 1.217 32.993 31.823 -0.078 0.000 0.982 52 V HN 0.537 nan 8.190 nan 0.000 0.443 53 I N 6.290 126.630 120.570 -0.383 0.000 2.439 53 I HA 0.509 4.679 4.170 -0.000 0.000 0.285 53 I C -0.864 174.971 176.117 -0.471 0.000 1.021 53 I CA -0.265 60.610 61.300 -0.709 0.000 1.091 53 I CB 1.574 39.087 38.000 -0.811 0.000 1.242 53 I HN 0.338 nan 8.210 nan 0.000 0.439 54 L N 5.465 126.431 121.223 -0.429 0.000 2.376 54 L HA 0.605 4.944 4.340 -0.000 0.000 0.275 54 L C 0.604 177.347 176.870 -0.212 0.000 0.987 54 L CA -0.679 54.011 54.840 -0.251 0.000 0.828 54 L CB 2.012 43.973 42.059 -0.164 0.000 1.249 54 L HN 0.666 nan 8.230 nan 0.000 0.409 55 G N 1.904 110.605 108.800 -0.164 0.000 2.441 55 G HA2 0.371 4.331 3.960 -0.000 0.000 0.243 55 G HA3 0.371 4.331 3.960 -0.000 0.000 0.243 55 G C -0.727 174.127 174.900 -0.076 0.000 1.281 55 G CA 0.077 45.114 45.100 -0.105 0.000 0.854 55 G HN 0.646 nan 8.290 nan 0.000 0.560 56 Q N 1.377 121.147 119.800 -0.050 0.000 2.443 56 Q HA 0.223 4.562 4.340 -0.000 0.000 0.241 56 Q C -0.296 175.690 176.000 -0.024 0.000 0.880 56 Q CA -0.693 55.086 55.803 -0.039 0.000 0.974 56 Q CB 1.691 30.410 28.738 -0.032 0.000 1.482 56 Q HN 0.308 nan 8.270 nan 0.000 0.448 57 V N 3.986 123.882 119.914 -0.030 0.000 2.725 57 V HA 0.070 4.190 4.120 -0.000 0.000 0.247 57 V C 0.758 176.841 176.094 -0.017 0.000 1.058 57 V CA 0.826 63.112 62.300 -0.023 0.000 1.080 57 V CB 0.179 31.979 31.823 -0.037 0.000 0.713 57 V HN 0.687 nan 8.190 nan 0.000 0.465 58 L N 1.953 123.165 121.223 -0.018 0.000 2.732 58 L HA 0.312 4.652 4.340 -0.000 0.000 0.246 58 L C -1.880 174.991 176.870 0.002 0.000 1.407 58 L CA -0.651 54.184 54.840 -0.009 0.000 0.861 58 L CB 1.226 43.279 42.059 -0.011 0.000 1.161 58 L HN 0.214 nan 8.230 nan 0.000 0.510 59 P HA 0.090 nan 4.420 nan 0.000 0.261 59 P C 0.634 177.945 177.300 0.018 0.000 1.268 59 P CA 0.050 63.158 63.100 0.013 0.000 0.833 59 P CB 0.372 32.078 31.700 0.011 0.000 1.231 60 A N 0.712 123.542 122.820 0.018 0.000 2.548 60 A HA 0.417 4.737 4.320 -0.000 0.000 0.247 60 A C 1.615 179.217 177.584 0.030 0.000 1.067 60 A CA 0.839 52.889 52.037 0.022 0.000 0.757 60 A CB -1.152 17.861 19.000 0.022 0.000 0.996 60 A HN 0.383 nan 8.150 nan 0.000 0.504 61 G N 1.487 110.304 108.800 0.029 0.000 2.225 61 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.254 61 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.254 61 G C 0.811 175.729 174.900 0.031 0.000 0.988 61 G CA 0.772 45.891 45.100 0.032 0.000 0.625 61 G HN 0.840 nan 8.290 nan 0.000 0.527 62 E N 0.599 120.817 120.200 0.030 0.000 2.435 62 E HA 0.397 4.747 4.350 -0.000 0.000 0.195 62 E C 1.361 177.960 176.600 -0.002 0.000 1.029 62 E CA 1.076 57.498 56.400 0.036 0.000 0.865 62 E CB -0.087 29.645 29.700 0.053 0.000 0.833 62 E HN 1.688 nan 8.360 nan 0.000 0.510 63 G N 0.634 109.428 108.800 -0.009 0.000 2.541 63 G HA2 -0.219 3.740 3.960 -0.000 0.000 0.686 63 G HA3 -0.219 3.740 3.960 -0.000 0.000 0.686 63 G C -0.959 173.920 174.900 -0.034 0.000 1.286 63 G CA -0.696 44.387 45.100 -0.028 0.000 0.894 63 G HN 0.186 nan 8.290 nan 0.000 0.575 64 Q N 0.238 120.018 119.800 -0.033 0.000 2.283 64 Q HA 0.140 4.480 4.340 -0.000 0.000 0.301 64 Q C 1.044 177.024 176.000 -0.032 0.000 1.063 64 Q CA 0.726 56.515 55.803 -0.023 0.000 0.952 64 Q CB 0.182 28.908 28.738 -0.020 0.000 1.166 64 Q HN 0.877 nan 8.270 nan 0.000 0.381 65 N N 3.476 122.171 118.700 -0.009 0.000 2.676 65 N HA -0.175 4.565 4.740 -0.000 0.000 0.290 65 N C -2.315 173.177 175.510 -0.029 0.000 1.109 65 N CA 0.007 53.058 53.050 0.003 0.000 0.779 65 N CB -0.077 38.424 38.487 0.025 0.000 0.947 65 N HN 0.401 nan 8.380 nan 0.000 0.566 66 P HA -0.109 nan 4.420 nan 0.000 0.221 66 P C 1.115 178.399 177.300 -0.026 0.000 1.145 66 P CA 1.791 64.856 63.100 -0.060 0.000 0.795 66 P CB 0.010 31.708 31.700 -0.004 0.000 0.775 67 A N 0.022 122.829 122.820 -0.022 0.000 1.908 67 A HA -0.248 4.072 4.320 -0.000 0.000 0.218 67 A C 2.407 179.977 177.584 -0.024 0.000 1.181 67 A CA 2.034 54.049 52.037 -0.037 0.000 0.627 67 A CB -1.047 17.910 19.000 -0.072 0.000 0.818 67 A HN 0.031 nan 8.150 nan 0.000 0.445 68 R N 0.015 120.507 120.500 -0.014 0.000 2.092 68 R HA -0.078 4.261 4.340 -0.000 0.000 0.231 68 R C 2.198 178.483 176.300 -0.026 0.000 1.119 68 R CA 2.027 58.122 56.100 -0.008 0.000 0.970 68 R CB -0.648 29.654 30.300 0.003 0.000 0.864 68 R HN 0.696 nan 8.270 nan 0.000 0.440 69 Q N -0.541 119.216 119.800 -0.071 0.000 2.084 69 Q HA -0.062 4.278 4.340 -0.000 0.000 0.202 69 Q C 2.100 178.112 176.000 0.021 0.000 0.978 69 Q CA 1.574 57.300 55.803 -0.128 0.000 0.844 69 Q CB -0.215 28.252 28.738 -0.453 0.000 0.898 69 Q HN 0.448 nan 8.270 nan 0.000 0.426 70 A N 1.361 124.222 122.820 0.068 0.000 1.883 70 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 70 A C 2.325 179.939 177.584 0.051 0.000 1.186 70 A CA 1.762 53.861 52.037 0.103 0.000 0.624 70 A CB -0.829 18.202 19.000 0.053 0.000 0.822 70 A HN 0.401 nan 8.150 nan 0.000 0.444 71 A N -1.078 121.753 122.820 0.020 0.000 1.898 71 A HA -0.073 4.247 4.320 -0.000 0.000 0.216 71 A C 2.220 179.815 177.584 0.018 0.000 1.181 71 A CA 1.877 53.920 52.037 0.010 0.000 0.620 71 A CB -0.453 18.547 19.000 -0.000 0.000 0.819 71 A HN 0.436 nan 8.150 nan 0.000 0.442 72 M N -0.546 119.065 119.600 0.019 0.000 2.132 72 M HA -0.093 4.387 4.480 -0.000 0.000 0.263 72 M C 2.152 178.470 176.300 0.029 0.000 1.065 72 M CA 1.911 57.222 55.300 0.018 0.000 1.122 72 M CB -0.998 31.608 32.600 0.010 0.000 1.365 72 M HN 0.560 nan 8.290 nan 0.000 0.411 73 K N 0.578 121.008 120.400 0.050 0.000 2.147 73 K HA -0.071 4.249 4.320 -0.000 0.000 0.205 73 K C 1.789 178.414 176.600 0.041 0.000 1.049 73 K CA 1.445 57.768 56.287 0.060 0.000 0.936 73 K CB -0.048 32.519 32.500 0.110 0.000 0.722 73 K HN 0.231 nan 8.250 nan 0.000 0.446 74 A N 0.057 122.899 122.820 0.037 0.000 2.172 74 A HA 0.110 4.430 4.320 -0.000 0.000 0.216 74 A C 1.494 179.088 177.584 0.017 0.000 1.154 74 A CA 1.118 53.170 52.037 0.024 0.000 0.701 74 A CB -0.609 18.403 19.000 0.019 0.000 0.789 74 A HN 0.611 nan 8.150 nan 0.000 0.465 75 G N -1.903 106.907 108.800 0.017 0.000 2.141 75 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.231 75 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.231 75 G C 0.126 175.033 174.900 0.011 0.000 0.984 75 G CA 0.015 45.123 45.100 0.013 0.000 0.660 75 G HN 0.790 nan 8.290 nan 0.000 0.525 76 V N 3.150 123.071 119.914 0.011 0.000 2.529 76 V HA 0.320 4.440 4.120 -0.000 0.000 0.292 76 V C -0.566 175.535 176.094 0.011 0.000 1.028 76 V CA -0.629 61.677 62.300 0.010 0.000 1.074 76 V CB 0.859 32.687 31.823 0.008 0.000 0.958 76 V HN 0.325 nan 8.190 nan 0.000 0.481 77 P HA 0.066 nan 4.420 nan 0.000 0.273 77 P C 0.523 177.830 177.300 0.012 0.000 1.250 77 P CA -0.396 62.711 63.100 0.010 0.000 0.793 77 P CB 0.518 32.223 31.700 0.010 0.000 1.011 78 Q N 0.061 119.867 119.800 0.011 0.000 2.364 78 Q HA -0.206 4.134 4.340 -0.000 0.000 0.209 78 Q C 1.690 177.698 176.000 0.013 0.000 0.977 78 Q CA 1.482 57.292 55.803 0.011 0.000 0.885 78 Q CB -0.397 28.346 28.738 0.009 0.000 0.941 78 Q HN 0.520 nan 8.270 nan 0.000 0.464 79 E N 1.132 121.340 120.200 0.013 0.000 2.153 79 E HA -0.062 4.288 4.350 -0.000 0.000 0.194 79 E C 0.488 177.100 176.600 0.020 0.000 0.988 79 E CA 0.752 57.161 56.400 0.014 0.000 0.811 79 E CB 0.007 29.715 29.700 0.012 0.000 0.746 79 E HN 0.513 nan 8.360 nan 0.000 0.466 80 A N 0.137 122.970 122.820 0.022 0.000 2.267 80 A HA 0.378 4.698 4.320 -0.000 0.000 0.271 80 A C 0.352 177.960 177.584 0.041 0.000 1.131 80 A CA 0.145 52.199 52.037 0.029 0.000 0.818 80 A CB 0.404 19.419 19.000 0.025 0.000 1.118 80 A HN 0.324 nan 8.150 nan 0.000 0.501 81 T N -2.907 111.684 114.554 0.061 0.000 2.930 81 T HA 0.815 5.165 4.350 -0.000 0.000 0.290 81 T C -0.483 174.287 174.700 0.117 0.000 1.052 81 T CA -0.094 62.062 62.100 0.094 0.000 1.017 81 T CB 1.745 70.684 68.868 0.118 0.000 1.137 81 T HN 2.006 nan 8.240 nan 0.000 0.511 82 A N 1.224 124.140 122.820 0.160 0.000 2.574 82 A HA 0.802 5.122 4.320 -0.000 0.000 0.297 82 A C -1.761 175.985 177.584 0.270 0.000 1.062 82 A CA -1.080 51.035 52.037 0.129 0.000 0.686 82 A CB 1.428 20.448 19.000 0.034 0.000 1.285 82 A HN 1.148 nan 8.150 nan 0.000 0.403 83 W N 0.772 122.061 121.300 -0.018 0.000 3.146 83 W HA 0.710 5.370 4.660 -0.000 0.000 0.319 83 W C -0.372 176.136 176.519 -0.019 0.000 1.258 83 W CA -0.834 56.500 57.345 -0.019 0.000 1.189 83 W CB 0.903 30.353 29.460 -0.018 0.000 1.412 83 W HN 1.263 nan 8.180 nan 0.000 0.567 84 G N 1.344 110.238 108.800 0.157 0.000 2.441 84 G HA2 0.813 4.773 3.960 -0.000 0.000 0.334 84 G HA3 0.813 4.773 3.960 -0.000 0.000 0.334 84 G C -1.137 173.859 174.900 0.159 0.000 1.161 84 G CA -0.980 44.131 45.100 0.018 0.000 0.935 84 G HN 0.598 nan 8.290 nan 0.000 0.488 85 M N -0.399 119.224 119.600 0.037 0.000 2.622 85 M HA 0.626 5.106 4.480 -0.000 0.000 0.276 85 M C -1.447 174.878 176.300 0.041 0.000 1.265 85 M CA -1.227 54.141 55.300 0.112 0.000 0.850 85 M CB 2.212 34.925 32.600 0.189 0.000 1.720 85 M HN 0.327 nan 8.290 nan 0.000 0.465 86 N N 0.827 119.564 118.700 0.061 0.000 2.549 86 N HA 0.340 5.080 4.740 -0.000 0.000 0.281 86 N C -1.759 173.782 175.510 0.051 0.000 1.084 86 N CA -0.081 52.992 53.050 0.038 0.000 0.862 86 N CB 1.698 40.206 38.487 0.034 0.000 1.333 86 N HN 0.928 nan 8.380 nan 0.000 0.523 87 Q N 5.158 124.985 119.800 0.045 0.000 2.263 87 Q HA 0.339 4.679 4.340 -0.000 0.000 0.337 87 Q C 0.489 176.522 176.000 0.054 0.000 0.906 87 Q CA -0.331 55.507 55.803 0.059 0.000 1.124 87 Q CB -0.072 28.708 28.738 0.070 0.000 1.255 87 Q HN 0.771 nan 8.270 nan 0.000 0.435 88 L N -0.927 120.319 121.223 0.039 0.000 5.334 88 L HA -0.445 3.895 4.340 -0.000 0.000 0.053 88 L C 1.355 178.242 176.870 0.028 0.000 2.649 88 L CA 1.625 56.482 54.840 0.028 0.000 1.695 88 L CB -1.409 40.678 42.059 0.045 0.000 2.744 88 L HN 0.432 nan 8.230 nan 0.000 0.899 89 A N 0.003 122.861 122.820 0.062 0.000 2.235 89 A HA 0.239 4.559 4.320 -0.000 0.000 0.208 89 A C 1.809 179.452 177.584 0.099 0.000 1.172 89 A CA 1.342 53.436 52.037 0.094 0.000 0.786 89 A CB -0.780 18.363 19.000 0.238 0.000 0.804 89 A HN 0.813 nan 8.150 nan 0.000 0.479 90 G N -1.060 107.788 108.800 0.080 0.000 2.880 90 G HA2 0.096 4.056 3.960 -0.000 0.000 0.209 90 G HA3 0.096 4.056 3.960 -0.000 0.000 0.209 90 G C 1.441 176.366 174.900 0.043 0.000 1.157 90 G CA 0.877 46.022 45.100 0.075 0.000 0.779 90 G HN 0.455 nan 8.290 nan 0.000 0.539 91 S N 0.995 116.707 115.700 0.021 0.000 2.356 91 S HA -0.069 4.401 4.470 -0.000 0.000 0.223 91 S C 2.543 177.119 174.600 -0.039 0.000 1.032 91 S CA 1.150 59.343 58.200 -0.010 0.000 1.005 91 S CB -0.590 62.598 63.200 -0.020 0.000 0.867 91 S HN 0.450 nan 8.310 nan 0.000 0.449 92 G N 1.325 110.107 108.800 -0.031 0.000 2.450 92 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.220 92 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.220 92 G C 1.354 176.229 174.900 -0.041 0.000 1.130 92 G CA 0.695 45.769 45.100 -0.044 0.000 0.760 92 G HN 0.374 nan 8.290 nan 0.000 0.557 93 L N 0.086 121.299 121.223 -0.017 0.000 2.162 93 L HA 0.321 4.661 4.340 -0.000 0.000 0.205 93 L C 2.623 179.451 176.870 -0.070 0.000 1.086 93 L CA 1.246 56.075 54.840 -0.019 0.000 0.778 93 L CB -0.475 41.602 42.059 0.030 0.000 0.928 93 L HN 0.143 nan 8.230 nan 0.000 0.446 94 R N 0.253 120.713 120.500 -0.065 0.000 2.096 94 R HA -0.026 4.314 4.340 -0.000 0.000 0.235 94 R C 2.123 178.305 176.300 -0.197 0.000 1.127 94 R CA 1.559 57.581 56.100 -0.131 0.000 0.968 94 R CB -0.828 29.444 30.300 -0.047 0.000 0.861 94 R HN 0.407 nan 8.270 nan 0.000 0.440 95 A N -0.282 122.440 122.820 -0.163 0.000 1.940 95 A HA -0.105 4.214 4.320 -0.000 0.000 0.219 95 A C 2.270 179.728 177.584 -0.211 0.000 1.176 95 A CA 1.748 53.656 52.037 -0.214 0.000 0.631 95 A CB -0.656 18.207 19.000 -0.228 0.000 0.814 95 A HN 0.177 nan 8.150 nan 0.000 0.446 96 V N -0.126 119.680 119.914 -0.179 0.000 2.295 96 V HA -0.269 3.850 4.120 -0.000 0.000 0.246 96 V C 3.062 179.018 176.094 -0.230 0.000 1.049 96 V CA 1.993 64.195 62.300 -0.164 0.000 1.024 96 V CB -1.399 30.355 31.823 -0.114 0.000 0.648 96 V HN 0.618 nan 8.190 nan 0.000 0.447 97 A N -0.149 122.451 122.820 -0.368 0.000 1.908 97 A HA -0.191 4.128 4.320 -0.000 0.000 0.218 97 A C 2.240 179.534 177.584 -0.484 0.000 1.181 97 A CA 2.016 53.663 52.037 -0.651 0.000 0.627 97 A CB -0.622 17.548 19.000 -1.382 0.000 0.818 97 A HN 0.509 nan 8.150 nan 0.000 0.445 98 L N -0.800 120.217 121.223 -0.344 0.000 2.046 98 L HA -0.136 4.203 4.340 -0.000 0.000 0.208 98 L C 2.836 179.672 176.870 -0.057 0.000 1.077 98 L CA 1.121 55.879 54.840 -0.136 0.000 0.747 98 L CB -0.771 41.287 42.059 -0.001 0.000 0.896 98 L HN 0.501 nan 8.230 nan 0.000 0.432 99 G N -0.466 108.275 108.800 -0.098 0.000 2.402 99 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.216 99 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.216 99 G C 1.606 176.478 174.900 -0.047 0.000 1.162 99 G CA 0.662 45.727 45.100 -0.058 0.000 0.777 99 G HN 0.190 nan 8.290 nan 0.000 0.539 100 M N 0.565 120.114 119.600 -0.085 0.000 2.106 100 M HA -0.131 4.349 4.480 -0.000 0.000 0.259 100 M C 2.354 178.639 176.300 -0.026 0.000 1.068 100 M CA 1.826 57.089 55.300 -0.061 0.000 1.100 100 M CB -0.785 31.759 32.600 -0.094 0.000 1.351 100 M HN 0.345 nan 8.290 nan 0.000 0.404 101 Q N -0.476 119.304 119.800 -0.033 0.000 2.172 101 Q HA -0.158 4.182 4.340 -0.000 0.000 0.200 101 Q C 2.049 178.068 176.000 0.032 0.000 0.964 101 Q CA 1.178 56.992 55.803 0.017 0.000 0.855 101 Q CB -0.067 28.687 28.738 0.027 0.000 0.918 101 Q HN 0.545 nan 8.270 nan 0.000 0.444 102 Q N 0.425 120.247 119.800 0.036 0.000 2.096 102 Q HA -0.158 4.181 4.340 -0.000 0.000 0.204 102 Q C 2.004 178.024 176.000 0.033 0.000 0.982 102 Q CA 1.388 57.220 55.803 0.049 0.000 0.850 102 Q CB -0.212 28.568 28.738 0.071 0.000 0.901 102 Q HN 0.490 nan 8.270 nan 0.000 0.422 103 I N 0.019 120.602 120.570 0.023 0.000 2.406 103 I HA -0.119 4.051 4.170 -0.000 0.000 0.249 103 I C 2.196 178.326 176.117 0.021 0.000 1.122 103 I CA 0.775 62.087 61.300 0.019 0.000 1.431 103 I CB -0.352 37.654 38.000 0.011 0.000 1.087 103 I HN 0.012 nan 8.210 nan 0.000 0.424 104 A N 0.859 123.694 122.820 0.025 0.000 2.015 104 A HA -0.163 4.157 4.320 -0.000 0.000 0.219 104 A C 2.349 179.951 177.584 0.030 0.000 1.163 104 A CA 2.079 54.134 52.037 0.030 0.000 0.646 104 A CB -0.960 18.065 19.000 0.041 0.000 0.806 104 A HN 0.512 nan 8.150 nan 0.000 0.448 105 T N -4.765 109.807 114.554 0.030 0.000 3.065 105 T HA 0.393 4.743 4.350 -0.000 0.000 0.252 105 T C 1.328 176.041 174.700 0.021 0.000 1.099 105 T CA 1.081 63.197 62.100 0.027 0.000 1.063 105 T CB 0.097 68.981 68.868 0.028 0.000 0.948 105 T HN 1.656 nan 8.240 nan 0.000 0.506 106 G N 1.556 110.368 108.800 0.021 0.000 2.142 106 G HA2 -0.172 3.787 3.960 -0.000 0.000 0.225 106 G HA3 -0.172 3.787 3.960 -0.000 0.000 0.225 106 G C 0.244 175.155 174.900 0.017 0.000 1.015 106 G CA 0.181 45.292 45.100 0.017 0.000 0.716 106 G HN 0.543 nan 8.290 nan 0.000 0.508 107 D N -0.005 120.407 120.400 0.020 0.000 2.360 107 D HA 0.465 5.104 4.640 -0.000 0.000 0.210 107 D C 1.149 177.464 176.300 0.026 0.000 1.047 107 D CA 1.176 55.188 54.000 0.021 0.000 0.854 107 D CB 0.825 41.638 40.800 0.021 0.000 0.936 107 D HN 1.054 nan 8.370 nan 0.000 0.514 108 A N -0.521 122.315 122.820 0.026 0.000 2.605 108 A HA 0.490 4.810 4.320 -0.000 0.000 0.294 108 A C 0.186 177.782 177.584 0.020 0.000 1.062 108 A CA -0.442 51.611 52.037 0.027 0.000 0.682 108 A CB 1.446 20.469 19.000 0.038 0.000 1.278 108 A HN -0.131 nan 8.150 nan 0.000 0.410 109 S N -0.187 115.524 115.700 0.017 0.000 2.502 109 S HA 0.407 4.877 4.470 -0.000 0.000 0.228 109 S C 0.330 174.936 174.600 0.010 0.000 1.061 109 S CA 0.660 58.868 58.200 0.013 0.000 0.935 109 S CB -0.011 63.196 63.200 0.012 0.000 0.809 109 S HN 0.547 nan 8.310 nan 0.000 0.510 110 I N 2.192 122.768 120.570 0.010 0.000 2.534 110 I HA 0.407 4.576 4.170 -0.000 0.000 0.288 110 I C -1.544 174.576 176.117 0.004 0.000 1.077 110 I CA -0.502 60.801 61.300 0.005 0.000 1.051 110 I CB 2.119 40.122 38.000 0.005 0.000 1.234 110 I HN 0.029 nan 8.210 nan 0.000 0.425 111 I N 6.303 126.869 120.570 -0.006 0.000 2.545 111 I HA 0.423 4.593 4.170 -0.000 0.000 0.292 111 I C -0.248 175.849 176.117 -0.032 0.000 1.040 111 I CA -0.875 60.414 61.300 -0.017 0.000 1.068 111 I CB 2.283 40.270 38.000 -0.023 0.000 1.251 111 I HN 0.118 nan 8.210 nan 0.000 0.424 112 V N 4.819 124.706 119.914 -0.045 0.000 2.394 112 V HA 0.777 4.897 4.120 -0.000 0.000 0.282 112 V C 0.237 176.274 176.094 -0.096 0.000 1.031 112 V CA -0.397 61.869 62.300 -0.056 0.000 0.881 112 V CB 1.522 33.319 31.823 -0.043 0.000 0.982 112 V HN 0.902 nan 8.190 nan 0.000 0.451 113 A N 3.620 126.384 122.820 -0.093 0.000 2.422 113 A HA 1.008 5.328 4.320 -0.000 0.000 0.302 113 A C 0.096 177.616 177.584 -0.106 0.000 1.041 113 A CA 0.212 52.170 52.037 -0.132 0.000 0.708 113 A CB 2.020 20.936 19.000 -0.140 0.000 1.257 113 A HN 1.231 nan 8.150 nan 0.000 0.414 114 G N 0.008 108.732 108.800 -0.126 0.000 2.637 114 G HA2 0.711 4.670 3.960 -0.000 0.000 0.112 114 G HA3 0.711 4.670 3.960 -0.000 0.000 0.112 114 G C -0.176 174.661 174.900 -0.106 0.000 1.181 114 G CA 0.470 45.514 45.100 -0.094 0.000 1.150 114 G HN 1.912 nan 8.290 nan 0.000 0.561 115 G N -0.514 108.234 108.800 -0.086 0.000 2.698 115 G HA2 0.737 4.696 3.960 -0.000 0.000 0.293 115 G HA3 0.737 4.696 3.960 -0.000 0.000 0.293 115 G C -0.743 174.106 174.900 -0.085 0.000 1.437 115 G CA -0.043 45.005 45.100 -0.087 0.000 0.852 115 G HN 1.349 nan 8.290 nan 0.000 0.499 116 M N -0.470 119.078 119.600 -0.086 0.000 2.531 116 M HA 0.938 5.418 4.480 -0.000 0.000 0.286 116 M C -1.710 174.539 176.300 -0.086 0.000 1.232 116 M CA -1.020 54.223 55.300 -0.096 0.000 0.877 116 M CB 2.869 35.410 32.600 -0.098 0.000 1.726 116 M HN 0.433 nan 8.290 nan 0.000 0.463 117 E N 0.712 120.855 120.200 -0.094 0.000 2.406 117 E HA 0.398 4.747 4.350 -0.000 0.000 0.297 117 E C -1.993 174.570 176.600 -0.061 0.000 0.917 117 E CA -0.033 56.323 56.400 -0.074 0.000 0.795 117 E CB 2.364 32.012 29.700 -0.086 0.000 1.285 117 E HN 0.710 nan 8.360 nan 0.000 0.400 118 S N 5.215 120.895 115.700 -0.034 0.000 2.505 118 S HA 0.301 4.771 4.470 -0.000 0.000 0.280 118 S C 0.795 175.424 174.600 0.048 0.000 1.197 118 S CA -0.348 57.854 58.200 0.003 0.000 1.138 118 S CB 0.117 63.312 63.200 -0.008 0.000 1.010 118 S HN 0.696 nan 8.310 nan 0.000 0.480 119 M N 2.080 121.733 119.600 0.087 0.000 2.254 119 M HA -0.032 4.447 4.480 -0.000 0.000 0.265 119 M C 2.233 178.734 176.300 0.335 0.000 1.066 119 M CA 1.006 56.400 55.300 0.156 0.000 1.123 119 M CB -0.370 32.289 32.600 0.097 0.000 1.388 119 M HN 0.520 nan 8.290 nan 0.000 0.425 120 S N 0.403 116.268 115.700 0.275 0.000 2.368 120 S HA -0.039 4.431 4.470 -0.000 0.000 0.225 120 S C 1.747 176.354 174.600 0.013 0.000 1.030 120 S CA 1.127 59.346 58.200 0.031 0.000 0.999 120 S CB -0.108 63.049 63.200 -0.072 0.000 0.844 120 S HN 0.412 nan 8.310 nan 0.000 0.459 121 M N 0.999 120.625 119.600 0.043 0.000 2.618 121 M HA 0.256 4.736 4.480 -0.000 0.000 0.240 121 M C 0.705 177.038 176.300 0.054 0.000 1.123 121 M CA -0.093 55.228 55.300 0.037 0.000 1.060 121 M CB -1.400 31.217 32.600 0.029 0.000 1.535 121 M HN 0.144 nan 8.290 nan 0.000 0.507 122 A N 3.389 126.253 122.820 0.074 0.000 2.492 122 A HA 0.398 4.717 4.320 -0.000 0.000 0.254 122 A C -1.943 175.676 177.584 0.058 0.000 1.091 122 A CA -0.854 51.218 52.037 0.059 0.000 0.768 122 A CB -0.591 18.443 19.000 0.057 0.000 1.028 122 A HN 0.156 nan 8.150 nan 0.000 0.498 123 P HA 0.343 nan 4.420 nan 0.000 0.278 123 P C -0.776 176.545 177.300 0.036 0.000 1.266 123 P CA -0.318 62.834 63.100 0.087 0.000 0.807 123 P CB 0.590 32.339 31.700 0.082 0.000 1.094 124 H N -1.121 117.986 119.070 0.063 0.000 2.511 124 H HA 0.463 5.019 4.556 0.000 0.000 0.346 124 H C 0.324 175.695 175.328 0.072 0.000 1.128 124 H CA 0.180 56.269 56.048 0.069 0.000 1.342 124 H CB 0.403 30.204 29.762 0.065 0.000 1.470 124 H HN 0.639 nan 8.280 nan 0.000 0.546 125 C N 0.946 120.356 119.300 0.183 0.000 3.241 125 C HA 0.979 5.438 4.460 -0.000 0.000 0.312 125 C C -0.970 174.116 174.990 0.161 0.000 1.350 125 C CA -0.538 58.565 59.018 0.142 0.000 1.415 125 C CB 0.711 28.505 27.740 0.090 0.000 1.770 125 C HN 1.040 nan 8.230 nan 0.000 0.466 126 A N 0.750 123.655 122.820 0.141 0.000 2.589 126 A HA 0.700 5.019 4.320 -0.000 0.000 0.296 126 A C -1.269 176.356 177.584 0.069 0.000 1.062 126 A CA -0.265 51.849 52.037 0.128 0.000 0.686 126 A CB 0.878 19.993 19.000 0.192 0.000 1.282 126 A HN 1.395 nan 8.150 nan 0.000 0.404 127 H N 2.281 121.328 119.070 -0.039 0.000 2.742 127 H HA 0.537 5.093 4.556 -0.000 0.000 0.302 127 H C -0.780 174.468 175.328 -0.133 0.000 1.069 127 H CA 0.208 56.218 56.048 -0.064 0.000 1.446 127 H CB 0.657 30.389 29.762 -0.050 0.000 1.462 127 H HN 0.516 nan 8.280 nan 0.000 0.499 128 L N 5.081 125.967 121.223 -0.561 0.000 3.429 128 L HA 0.233 4.573 4.340 -0.000 0.000 0.311 128 L C 2.093 178.708 176.870 -0.427 0.000 1.274 128 L CA -0.159 54.406 54.840 -0.458 0.000 1.037 128 L CB 0.364 42.252 42.059 -0.284 0.000 1.433 128 L HN 0.520 nan 8.230 nan 0.000 0.614 129 R N 0.834 120.961 120.500 -0.622 0.000 2.073 129 R HA -0.016 4.324 4.340 -0.000 0.000 0.229 129 R C 2.199 178.377 176.300 -0.204 0.000 1.120 129 R CA 1.543 57.458 56.100 -0.308 0.000 0.967 129 R CB -0.178 30.022 30.300 -0.167 0.000 0.862 129 R HN 0.400 nan 8.270 nan 0.000 0.436 130 G N -0.197 108.472 108.800 -0.218 0.000 2.534 130 G HA2 0.166 4.125 3.960 -0.000 0.000 0.217 130 G HA3 0.166 4.125 3.960 -0.000 0.000 0.217 130 G C 0.492 175.321 174.900 -0.118 0.000 1.128 130 G CA 0.546 45.584 45.100 -0.104 0.000 0.784 130 G HN 0.623 nan 8.290 nan 0.000 0.542 131 G N -1.804 106.888 108.800 -0.181 0.000 2.756 131 G HA2 0.018 3.978 3.960 -0.000 0.000 0.678 131 G HA3 0.018 3.978 3.960 -0.000 0.000 0.678 131 G C -0.666 174.132 174.900 -0.170 0.000 1.349 131 G CA -0.421 44.583 45.100 -0.160 0.000 0.847 131 G HN 0.869 nan 8.290 nan 0.000 0.548 132 V N 2.309 122.128 119.914 -0.159 0.000 2.284 132 V HA 0.300 4.420 4.120 -0.000 0.000 0.274 132 V C 1.451 177.525 176.094 -0.034 0.000 1.023 132 V CA -0.356 61.871 62.300 -0.122 0.000 0.808 132 V CB 1.097 32.805 31.823 -0.193 0.000 1.035 132 V HN 0.801 nan 8.190 nan 0.000 0.445 133 K N 3.617 124.003 120.400 -0.022 0.000 2.063 133 K HA -0.031 4.289 4.320 -0.000 0.000 0.208 133 K C 0.603 177.213 176.600 0.016 0.000 1.048 133 K CA 1.608 57.893 56.287 -0.003 0.000 0.928 133 K CB 0.085 32.583 32.500 -0.003 0.000 0.713 133 K HN 0.781 nan 8.250 nan 0.000 0.442 134 M N -3.269 116.348 119.600 0.028 0.000 2.682 134 M HA 0.481 4.961 4.480 -0.000 0.000 0.272 134 M C -0.926 175.412 176.300 0.064 0.000 1.232 134 M CA -0.227 55.099 55.300 0.044 0.000 0.849 134 M CB 2.441 35.060 32.600 0.032 0.000 1.695 134 M HN 0.195 nan 8.290 nan 0.000 0.481 135 G N 1.432 110.276 108.800 0.074 0.000 2.662 135 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.686 135 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.686 135 G C -1.701 173.275 174.900 0.127 0.000 1.271 135 G CA -0.510 44.639 45.100 0.082 0.000 0.816 135 G HN 0.967 nan 8.290 nan 0.000 0.608 136 D N -0.184 120.271 120.400 0.091 0.000 2.362 136 D HA 0.635 5.275 4.640 -0.000 0.000 0.242 136 D C 0.658 177.060 176.300 0.171 0.000 1.132 136 D CA 1.052 55.090 54.000 0.065 0.000 0.907 136 D CB 0.773 41.573 40.800 -0.000 0.000 1.195 136 D HN 0.702 nan 8.370 nan 0.000 0.429 137 F N -2.195 117.767 119.950 0.019 0.000 2.726 137 F HA 0.583 5.110 4.527 0.000 0.000 0.324 137 F C -0.825 174.994 175.800 0.032 0.000 1.140 137 F CA -1.279 56.736 58.000 0.025 0.000 0.964 137 F CB 1.289 40.304 39.000 0.024 0.000 1.399 137 F HN -0.129 nan 8.300 nan 0.000 0.491 138 K N 2.118 122.694 120.400 0.293 0.000 2.235 138 K HA 0.444 4.764 4.320 -0.000 0.000 0.266 138 K C -0.955 175.812 176.600 0.277 0.000 0.980 138 K CA -0.884 55.495 56.287 0.153 0.000 0.849 138 K CB 1.694 34.281 32.500 0.145 0.000 1.098 138 K HN 0.512 nan 8.250 nan 0.000 0.445 139 M N 3.857 123.545 119.600 0.146 0.000 2.120 139 M HA 0.247 4.727 4.480 -0.000 0.000 0.354 139 M C -0.223 176.229 176.300 0.253 0.000 1.287 139 M CA -0.618 54.819 55.300 0.229 0.000 1.103 139 M CB 0.241 32.935 32.600 0.156 0.000 1.623 139 M HN 0.444 nan 8.290 nan 0.000 0.471 140 I N 2.881 123.579 120.570 0.213 0.000 2.365 140 I HA 0.068 4.238 4.170 -0.000 0.000 0.291 140 I C 0.723 176.851 176.117 0.019 0.000 1.004 140 I CA -0.199 61.181 61.300 0.132 0.000 1.311 140 I CB 0.659 38.714 38.000 0.090 0.000 1.401 140 I HN 0.460 nan 8.210 nan 0.000 0.491 141 D N 4.829 125.168 120.400 -0.101 0.000 2.357 141 D HA -0.046 4.594 4.640 -0.000 0.000 0.265 141 D C 1.497 177.694 176.300 -0.171 0.000 1.334 141 D CA 0.219 53.985 54.000 -0.390 0.000 0.984 141 D CB 0.751 41.415 40.800 -0.225 0.000 1.077 141 D HN 0.743 nan 8.370 nan 0.000 0.514 142 T N 1.191 115.656 114.554 -0.148 0.000 2.803 142 T HA -0.278 4.071 4.350 -0.000 0.000 0.269 142 T C 1.986 176.657 174.700 -0.048 0.000 1.052 142 T CA 1.001 63.064 62.100 -0.061 0.000 1.136 142 T CB -0.224 68.626 68.868 -0.030 0.000 0.864 142 T HN 0.490 nan 8.240 nan 0.000 0.467 143 M N 0.425 119.993 119.600 -0.053 0.000 2.117 143 M HA -0.011 4.469 4.480 -0.000 0.000 0.262 143 M C 2.068 178.350 176.300 -0.029 0.000 1.065 143 M CA 1.786 57.071 55.300 -0.026 0.000 1.114 143 M CB -0.274 32.329 32.600 0.005 0.000 1.361 143 M HN 0.324 nan 8.290 nan 0.000 0.408 144 I N -0.020 120.539 120.570 -0.018 0.000 2.277 144 I HA -0.233 3.937 4.170 -0.000 0.000 0.243 144 I C 2.424 178.537 176.117 -0.006 0.000 1.094 144 I CA 0.956 62.264 61.300 0.014 0.000 1.393 144 I CB -0.480 37.563 38.000 0.073 0.000 1.078 144 I HN 0.232 nan 8.210 nan 0.000 0.417 145 K N 1.306 121.700 120.400 -0.010 0.000 2.032 145 K HA -0.199 4.121 4.320 -0.000 0.000 0.209 145 K C 1.430 178.010 176.600 -0.035 0.000 1.048 145 K CA 1.987 58.264 56.287 -0.016 0.000 0.927 145 K CB -0.236 32.257 32.500 -0.012 0.000 0.712 145 K HN 0.224 nan 8.250 nan 0.000 0.441 146 D N -1.762 118.617 120.400 -0.034 0.000 2.355 146 D HA 0.107 4.746 4.640 -0.000 0.000 0.206 146 D C 1.542 177.820 176.300 -0.037 0.000 1.010 146 D CA 1.047 55.026 54.000 -0.036 0.000 0.875 146 D CB 0.348 41.132 40.800 -0.028 0.000 0.966 146 D HN 0.424 nan 8.370 nan 0.000 0.512 147 G N -0.172 108.603 108.800 -0.041 0.000 2.673 147 G HA2 0.140 4.100 3.960 -0.000 0.000 0.208 147 G HA3 0.140 4.100 3.960 -0.000 0.000 0.208 147 G C 1.185 176.049 174.900 -0.060 0.000 1.128 147 G CA -0.009 45.062 45.100 -0.047 0.000 0.805 147 G HN 0.213 nan 8.290 nan 0.000 0.526 148 L N 0.631 121.798 121.223 -0.093 0.000 3.386 148 L HA 0.303 4.643 4.340 -0.000 0.000 0.307 148 L C -0.294 176.411 176.870 -0.276 0.000 1.235 148 L CA -0.028 54.684 54.840 -0.213 0.000 1.056 148 L CB 1.356 43.237 42.059 -0.296 0.000 1.453 148 L HN -0.107 nan 8.230 nan 0.000 0.615 149 T N -0.362 114.124 114.554 -0.113 0.000 2.807 149 T HA 0.216 4.566 4.350 -0.000 0.000 0.279 149 T C -0.678 174.000 174.700 -0.035 0.000 0.993 149 T CA -0.360 61.712 62.100 -0.047 0.000 0.970 149 T CB 2.273 71.136 68.868 -0.008 0.000 0.950 149 T HN -0.053 nan 8.240 nan 0.000 0.441 150 D N 1.918 122.320 120.400 0.004 0.000 2.417 150 D HA 0.356 4.996 4.640 -0.000 0.000 0.250 150 D C 1.112 177.337 176.300 -0.126 0.000 1.166 150 D CA -0.175 53.828 54.000 0.005 0.000 0.881 150 D CB 0.758 41.600 40.800 0.069 0.000 1.164 150 D HN 0.564 nan 8.370 nan 0.000 0.467 151 A N 3.299 125.947 122.820 -0.287 0.000 2.121 151 A HA -0.055 4.264 4.320 -0.000 0.000 0.218 151 A C 1.235 178.379 177.584 -0.732 0.000 1.154 151 A CA 0.870 52.556 52.037 -0.585 0.000 0.679 151 A CB -0.443 18.041 19.000 -0.859 0.000 0.795 151 A HN 0.645 nan 8.150 nan 0.000 0.458 152 F N -3.377 116.415 119.950 -0.263 0.000 2.453 152 F HA 0.189 4.716 4.527 -0.000 0.000 0.284 152 F C 1.647 177.048 175.800 -0.665 0.000 1.065 152 F CA 0.554 58.263 58.000 -0.485 0.000 1.411 152 F CB -0.128 38.510 39.000 -0.603 0.000 1.131 152 F HN 0.190 nan 8.300 nan 0.000 0.582 153 Y N -0.405 119.815 120.300 -0.133 0.000 2.467 153 Y HA 0.386 4.936 4.550 -0.000 0.000 0.250 153 Y C 1.777 177.375 175.900 -0.503 0.000 1.155 153 Y CA 0.124 57.986 58.100 -0.395 0.000 1.249 153 Y CB 0.616 38.658 38.460 -0.697 0.000 1.146 153 Y HN 0.144 nan 8.280 nan 0.000 0.524 154 G N 0.557 109.218 108.800 -0.232 0.000 2.153 154 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.252 154 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.252 154 G C -0.314 174.593 174.900 0.013 0.000 0.994 154 G CA 0.674 45.712 45.100 -0.103 0.000 0.698 154 G HN 0.440 nan 8.290 nan 0.000 0.521 155 Y N -1.550 118.818 120.300 0.114 0.000 2.621 155 Y HA 0.814 5.364 4.550 -0.000 0.000 0.334 155 Y C 0.405 176.364 175.900 0.098 0.000 1.074 155 Y CA -3.156 55.012 58.100 0.115 0.000 1.149 155 Y CB 0.406 38.930 38.460 0.106 0.000 1.302 155 Y HN 0.261 nan 8.280 nan 0.000 0.501 156 H N 2.136 121.373 119.070 0.279 0.000 2.757 156 H HA 0.090 4.646 4.556 -0.000 0.000 0.370 156 H C 1.037 176.352 175.328 -0.022 0.000 1.172 156 H CA 0.253 56.377 56.048 0.126 0.000 1.426 156 H CB 1.107 30.965 29.762 0.160 0.000 1.438 156 H HN 0.802 nan 8.280 nan 0.000 0.612 157 M N 2.620 122.062 119.600 -0.264 0.000 2.202 157 M HA -0.098 4.382 4.480 -0.000 0.000 0.262 157 M C 2.165 178.113 176.300 -0.587 0.000 1.063 157 M CA 1.383 56.558 55.300 -0.208 0.000 1.097 157 M CB -1.323 31.252 32.600 -0.043 0.000 1.382 157 M HN 0.764 nan 8.290 nan 0.000 0.413 158 G N -1.030 107.328 108.800 -0.737 0.000 2.708 158 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.210 158 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.210 158 G C 1.356 175.541 174.900 -1.193 0.000 1.141 158 G CA 0.952 44.995 45.100 -1.762 0.000 0.788 158 G HN 0.425 nan 8.290 nan 0.000 0.531 159 T N -0.089 114.044 114.554 -0.702 0.000 3.034 159 T HA -0.032 4.318 4.350 -0.000 0.000 0.248 159 T C 2.781 177.155 174.700 -0.543 0.000 1.040 159 T CA 1.209 62.976 62.100 -0.555 0.000 1.107 159 T CB -0.058 68.394 68.868 -0.693 0.000 0.932 159 T HN 0.465 nan 8.240 nan 0.000 0.474 160 T N 0.990 115.292 114.554 -0.420 0.000 2.915 160 T HA 0.084 4.434 4.350 -0.000 0.000 0.269 160 T C 2.170 176.701 174.700 -0.281 0.000 1.071 160 T CA 0.993 62.950 62.100 -0.238 0.000 1.132 160 T CB -0.386 68.438 68.868 -0.073 0.000 0.878 160 T HN 0.276 nan 8.240 nan 0.000 0.479 161 A N 1.611 124.144 122.820 -0.479 0.000 1.970 161 A HA 0.023 4.343 4.320 -0.000 0.000 0.216 161 A C 2.440 179.870 177.584 -0.257 0.000 1.170 161 A CA 0.866 52.644 52.037 -0.432 0.000 0.645 161 A CB -0.344 18.172 19.000 -0.807 0.000 0.816 161 A HN 0.456 nan 8.150 nan 0.000 0.447 162 E N 0.586 120.624 120.200 -0.269 0.000 2.106 162 E HA -0.152 4.198 4.350 -0.000 0.000 0.192 162 E C 1.401 177.932 176.600 -0.115 0.000 0.984 162 E CA 0.982 57.291 56.400 -0.152 0.000 0.806 162 E CB -0.322 29.289 29.700 -0.149 0.000 0.750 162 E HN 0.544 nan 8.360 nan 0.000 0.458 163 N N 0.600 119.211 118.700 -0.148 0.000 2.244 163 N HA -0.099 4.641 4.740 -0.000 0.000 0.183 163 N C 1.946 177.452 175.510 -0.007 0.000 1.016 163 N CA 0.538 53.534 53.050 -0.091 0.000 0.866 163 N CB -0.248 38.173 38.487 -0.109 0.000 0.980 163 N HN -0.008 nan 8.380 nan 0.000 0.430 164 V N 1.107 121.030 119.914 0.015 0.000 2.548 164 V HA -0.057 4.063 4.120 -0.000 0.000 0.249 164 V C 2.101 178.318 176.094 0.206 0.000 1.055 164 V CA 1.516 63.913 62.300 0.162 0.000 1.065 164 V CB -0.625 31.227 31.823 0.049 0.000 0.681 164 V HN 0.277 nan 8.190 nan 0.000 0.462 165 A N -0.915 121.946 122.820 0.068 0.000 2.167 165 A HA -0.050 4.270 4.320 -0.000 0.000 0.214 165 A C 2.188 179.808 177.584 0.060 0.000 1.151 165 A CA 0.911 52.988 52.037 0.066 0.000 0.735 165 A CB -0.172 18.838 19.000 0.017 0.000 0.802 165 A HN 0.517 nan 8.150 nan 0.000 0.467 166 K N -1.150 119.271 120.400 0.035 0.000 2.284 166 K HA 0.057 4.377 4.320 -0.000 0.000 0.198 166 K C 2.054 178.650 176.600 -0.006 0.000 1.048 166 K CA 0.643 56.935 56.287 0.007 0.000 0.987 166 K CB 0.078 32.567 32.500 -0.019 0.000 0.800 166 K HN 0.507 nan 8.250 nan 0.000 0.486 167 Q N -0.639 119.164 119.800 0.004 0.000 2.096 167 Q HA -0.086 4.254 4.340 -0.000 0.000 0.197 167 Q C 0.736 176.611 176.000 -0.209 0.000 0.964 167 Q CA 1.158 56.895 55.803 -0.111 0.000 0.838 167 Q CB 0.226 28.896 28.738 -0.114 0.000 0.906 167 Q HN 0.330 nan 8.270 nan 0.000 0.444 168 W N 0.674 121.949 121.300 -0.042 0.000 3.316 168 W HA 0.202 4.862 4.660 -0.000 0.000 0.327 168 W C -0.133 176.369 176.519 -0.028 0.000 1.232 168 W CA -0.146 57.177 57.345 -0.036 0.000 1.805 168 W CB 0.438 29.872 29.460 -0.042 0.000 1.090 168 W HN 0.142 nan 8.180 nan 0.000 0.654 169 Q N 0.085 119.955 119.800 0.116 0.000 2.475 169 Q HA -0.220 4.120 4.340 -0.000 0.000 0.280 169 Q C -0.376 175.673 176.000 0.082 0.000 1.234 169 Q CA 0.402 56.245 55.803 0.066 0.000 0.873 169 Q CB -2.203 26.556 28.738 0.034 0.000 1.256 169 Q HN 0.342 nan 8.270 nan 0.000 0.475 170 L N 1.342 122.624 121.223 0.097 0.000 2.281 170 L HA 0.252 4.592 4.340 -0.000 0.000 0.285 170 L C 1.129 178.030 176.870 0.052 0.000 1.074 170 L CA -0.263 54.622 54.840 0.075 0.000 0.817 170 L CB 0.923 43.020 42.059 0.063 0.000 1.168 170 L HN 0.187 nan 8.230 nan 0.000 0.434 171 S N 2.447 118.176 115.700 0.048 0.000 2.624 171 S HA 0.192 4.661 4.470 -0.000 0.000 0.263 171 S C 0.884 175.511 174.600 0.044 0.000 1.287 171 S CA -0.634 57.590 58.200 0.041 0.000 0.990 171 S CB 1.377 64.600 63.200 0.039 0.000 0.950 171 S HN 0.685 nan 8.310 nan 0.000 0.561 172 R N 0.314 120.839 120.500 0.042 0.000 2.193 172 R HA 0.018 4.357 4.340 -0.000 0.000 0.213 172 R C 0.949 177.280 176.300 0.051 0.000 1.055 172 R CA 1.603 57.731 56.100 0.047 0.000 0.995 172 R CB -0.806 29.518 30.300 0.040 0.000 0.893 172 R HN 0.734 nan 8.270 nan 0.000 0.459 173 D N 0.077 120.504 120.400 0.046 0.000 2.194 173 D HA -0.123 4.517 4.640 -0.000 0.000 0.204 173 D C 1.384 177.720 176.300 0.061 0.000 0.964 173 D CA 0.987 55.016 54.000 0.048 0.000 0.846 173 D CB -0.009 40.814 40.800 0.040 0.000 0.962 173 D HN 0.475 nan 8.370 nan 0.000 0.490 174 E N 0.507 120.745 120.200 0.064 0.000 2.107 174 E HA -0.130 4.219 4.350 -0.000 0.000 0.191 174 E C 1.818 178.481 176.600 0.105 0.000 0.982 174 E CA 0.684 57.131 56.400 0.079 0.000 0.809 174 E CB 0.208 29.948 29.700 0.066 0.000 0.756 174 E HN 0.226 nan 8.360 nan 0.000 0.459 175 Q N -0.015 119.838 119.800 0.088 0.000 2.187 175 Q HA -0.109 4.231 4.340 -0.000 0.000 0.199 175 Q C 1.425 177.512 176.000 0.146 0.000 0.957 175 Q CA 1.136 57.003 55.803 0.105 0.000 0.857 175 Q CB 0.259 29.041 28.738 0.073 0.000 0.929 175 Q HN 0.233 nan 8.270 nan 0.000 0.453 176 D N 0.441 120.907 120.400 0.109 0.000 2.183 176 D HA -0.074 4.566 4.640 -0.000 0.000 0.203 176 D C 1.681 178.040 176.300 0.098 0.000 0.969 176 D CA 1.103 55.160 54.000 0.095 0.000 0.842 176 D CB -0.067 40.772 40.800 0.065 0.000 0.957 176 D HN 0.239 nan 8.370 nan 0.000 0.484 177 A N 0.158 123.042 122.820 0.106 0.000 1.930 177 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 177 A C 2.033 179.684 177.584 0.111 0.000 1.175 177 A CA 0.758 52.849 52.037 0.091 0.000 0.627 177 A CB -0.897 18.155 19.000 0.088 0.000 0.815 177 A HN 0.251 nan 8.150 nan 0.000 0.443 178 F N 0.625 120.590 119.950 0.024 0.000 2.234 178 F HA 0.039 4.565 4.527 -0.000 0.000 0.299 178 F C 2.371 178.183 175.800 0.020 0.000 1.087 178 F CA 1.060 59.074 58.000 0.024 0.000 1.340 178 F CB -0.081 38.935 39.000 0.028 0.000 1.031 178 F HN 0.240 nan 8.300 nan 0.000 0.500 179 A N -0.728 122.212 122.820 0.201 0.000 1.935 179 A HA 0.019 4.338 4.320 -0.000 0.000 0.214 179 A C 2.224 179.816 177.584 0.013 0.000 1.178 179 A CA 1.242 53.351 52.037 0.122 0.000 0.640 179 A CB -1.126 17.960 19.000 0.142 0.000 0.825 179 A HN 0.190 nan 8.150 nan 0.000 0.447 180 V N 0.168 120.087 119.914 0.009 0.000 2.295 180 V HA -0.262 3.858 4.120 -0.000 0.000 0.246 180 V C 3.039 179.098 176.094 -0.058 0.000 1.049 180 V CA 2.044 64.333 62.300 -0.019 0.000 1.024 180 V CB -1.136 30.683 31.823 -0.006 0.000 0.648 180 V HN 0.577 nan 8.190 nan 0.000 0.447 181 A N -1.010 121.757 122.820 -0.089 0.000 2.015 181 A HA -0.197 4.122 4.320 -0.000 0.000 0.219 181 A C 2.519 179.991 177.584 -0.186 0.000 1.163 181 A CA 2.015 53.971 52.037 -0.135 0.000 0.646 181 A CB -0.553 18.350 19.000 -0.161 0.000 0.806 181 A HN 0.494 nan 8.150 nan 0.000 0.448 182 S N -1.076 114.488 115.700 -0.226 0.000 2.357 182 S HA -0.145 4.325 4.470 -0.000 0.000 0.221 182 S C 2.134 176.679 174.600 -0.090 0.000 1.031 182 S CA 1.240 59.321 58.200 -0.198 0.000 0.982 182 S CB -0.327 62.761 63.200 -0.187 0.000 0.853 182 S HN 0.581 nan 8.310 nan 0.000 0.458 183 Q N 1.272 121.031 119.800 -0.070 0.000 2.124 183 Q HA -0.052 4.288 4.340 -0.000 0.000 0.202 183 Q C 1.933 177.891 176.000 -0.069 0.000 0.977 183 Q CA 1.291 57.058 55.803 -0.060 0.000 0.850 183 Q CB -0.734 27.968 28.738 -0.060 0.000 0.901 183 Q HN 0.694 nan 8.270 nan 0.000 0.429 184 N N 0.440 119.097 118.700 -0.072 0.000 2.080 184 N HA -0.113 4.627 4.740 -0.000 0.000 0.189 184 N C 1.736 177.206 175.510 -0.067 0.000 1.036 184 N CA 0.697 53.706 53.050 -0.069 0.000 0.846 184 N CB 0.041 38.490 38.487 -0.063 0.000 1.015 184 N HN 0.155 nan 8.380 nan 0.000 0.423 185 K N 0.777 121.134 120.400 -0.071 0.000 2.103 185 K HA -0.124 4.196 4.320 -0.000 0.000 0.207 185 K C 2.057 178.641 176.600 -0.027 0.000 1.048 185 K CA 1.265 57.514 56.287 -0.063 0.000 0.930 185 K CB -0.095 32.357 32.500 -0.079 0.000 0.716 185 K HN 0.180 nan 8.250 nan 0.000 0.444 186 A N 1.218 124.045 122.820 0.010 0.000 1.898 186 A HA -0.144 4.176 4.320 -0.000 0.000 0.214 186 A C 2.089 179.735 177.584 0.103 0.000 1.183 186 A CA 1.072 53.183 52.037 0.123 0.000 0.622 186 A CB -0.225 18.831 19.000 0.094 0.000 0.824 186 A HN 0.229 nan 8.150 nan 0.000 0.444 187 E N 0.337 120.514 120.200 -0.038 0.000 2.107 187 E HA -0.088 4.262 4.350 -0.000 0.000 0.191 187 E C 2.129 178.676 176.600 -0.089 0.000 0.982 187 E CA 1.045 57.358 56.400 -0.145 0.000 0.809 187 E CB -0.189 29.344 29.700 -0.278 0.000 0.756 187 E HN 0.456 nan 8.360 nan 0.000 0.459 188 A N 1.075 123.853 122.820 -0.069 0.000 1.969 188 A HA -0.021 4.299 4.320 -0.000 0.000 0.218 188 A C 2.337 179.875 177.584 -0.076 0.000 1.169 188 A CA 1.693 53.691 52.037 -0.064 0.000 0.635 188 A CB -0.442 18.519 19.000 -0.064 0.000 0.810 188 A HN 0.340 nan 8.150 nan 0.000 0.445 189 A N -0.686 122.075 122.820 -0.097 0.000 1.929 189 A HA -0.124 4.196 4.320 -0.000 0.000 0.216 189 A C 2.175 179.644 177.584 -0.191 0.000 1.176 189 A CA 1.617 53.508 52.037 -0.244 0.000 0.628 189 A CB -0.497 18.220 19.000 -0.471 0.000 0.816 189 A HN 0.659 nan 8.150 nan 0.000 0.444 190 Q N 0.148 119.990 119.800 0.069 0.000 2.016 190 Q HA -0.174 4.166 4.340 -0.000 0.000 0.200 190 Q C 1.760 177.823 176.000 0.105 0.000 0.978 190 Q CA 1.861 57.815 55.803 0.253 0.000 0.833 190 Q CB -0.169 28.723 28.738 0.257 0.000 0.895 190 Q HN 0.611 nan 8.270 nan 0.000 0.427 191 K N 0.108 120.537 120.400 0.049 0.000 2.362 191 K HA -0.100 4.220 4.320 -0.000 0.000 0.200 191 K C 1.322 177.925 176.600 0.005 0.000 1.046 191 K CA 1.013 57.321 56.287 0.036 0.000 0.952 191 K CB 0.125 32.641 32.500 0.028 0.000 0.753 191 K HN 0.272 nan 8.250 nan 0.000 0.466 192 D N -0.034 120.350 120.400 -0.028 0.000 2.269 192 D HA -0.039 4.601 4.640 -0.000 0.000 0.208 192 D C 1.165 177.438 176.300 -0.044 0.000 0.963 192 D CA 1.149 55.119 54.000 -0.049 0.000 0.864 192 D CB 0.209 40.956 40.800 -0.089 0.000 0.936 192 D HN 0.409 nan 8.370 nan 0.000 0.505 193 G N 0.337 109.117 108.800 -0.033 0.000 2.141 193 G HA2 -0.330 3.629 3.960 -0.000 0.000 0.231 193 G HA3 -0.330 3.629 3.960 -0.000 0.000 0.231 193 G C 1.181 176.048 174.900 -0.055 0.000 0.984 193 G CA 0.156 45.246 45.100 -0.016 0.000 0.660 193 G HN 0.300 nan 8.290 nan 0.000 0.525 194 R N -1.025 119.380 120.500 -0.159 0.000 2.235 194 R HA 0.169 4.509 4.340 -0.000 0.000 0.213 194 R C 1.557 177.694 176.300 -0.273 0.000 1.059 194 R CA 0.965 56.915 56.100 -0.250 0.000 0.997 194 R CB -0.191 29.878 30.300 -0.385 0.000 0.884 194 R HN 0.435 nan 8.270 nan 0.000 0.462 195 F N 0.548 120.480 119.950 -0.031 0.000 2.754 195 F HA 0.117 4.644 4.527 -0.000 0.000 0.297 195 F C 2.149 177.894 175.800 -0.091 0.000 1.122 195 F CA 0.137 58.103 58.000 -0.056 0.000 1.400 195 F CB -0.119 38.860 39.000 -0.034 0.000 1.117 195 F HN -0.137 nan 8.300 nan 0.000 0.587 196 K N 0.832 121.277 120.400 0.075 0.000 1.987 196 K HA -0.221 4.099 4.320 -0.000 0.000 0.216 196 K C 1.621 178.182 176.600 -0.065 0.000 1.051 196 K CA 2.256 58.554 56.287 0.017 0.000 0.942 196 K CB -0.254 32.255 32.500 0.015 0.000 0.722 196 K HN -0.002 nan 8.250 nan 0.000 0.444 197 D N 0.561 120.904 120.400 -0.095 0.000 2.160 197 D HA -0.247 4.393 4.640 -0.000 0.000 0.189 197 D C 1.909 177.843 176.300 -0.610 0.000 1.003 197 D CA 2.080 55.961 54.000 -0.199 0.000 0.846 197 D CB -0.358 40.424 40.800 -0.029 0.000 0.949 197 D HN 0.605 nan 8.370 nan 0.000 0.446 198 E N 0.389 120.067 120.200 -0.871 0.000 2.106 198 E HA -0.126 4.224 4.350 -0.000 0.000 0.192 198 E C 0.907 177.245 176.600 -0.436 0.000 0.984 198 E CA 0.309 56.022 56.400 -1.145 0.000 0.806 198 E CB -0.202 29.089 29.700 -0.682 0.000 0.750 198 E HN 0.260 nan 8.360 nan 0.000 0.458 199 I N 2.173 122.614 120.570 -0.215 0.000 2.648 199 I HA -0.017 4.153 4.170 -0.000 0.000 0.284 199 I C -0.218 175.861 176.117 -0.064 0.000 1.153 199 I CA -0.156 61.090 61.300 -0.090 0.000 1.426 199 I CB 1.492 39.479 38.000 -0.022 0.000 1.381 199 I HN 0.001 nan 8.210 nan 0.000 0.571 200 V N 9.048 128.951 119.914 -0.018 0.000 2.409 200 V HA 0.508 4.628 4.120 -0.000 0.000 0.291 200 V C -2.248 173.884 176.094 0.063 0.000 1.020 200 V CA -2.110 60.199 62.300 0.015 0.000 0.848 200 V CB 1.713 33.548 31.823 0.020 0.000 0.990 200 V HN 0.526 nan 8.190 nan 0.000 0.430 201 P HA 0.169 nan 4.420 nan 0.000 0.267 201 P C -1.254 176.137 177.300 0.150 0.000 1.200 201 P CA 0.294 63.456 63.100 0.104 0.000 0.772 201 P CB 0.198 31.932 31.700 0.057 0.000 0.855 202 F N 3.353 123.330 119.950 0.046 0.000 2.495 202 F HA 0.461 4.988 4.527 -0.000 0.000 0.327 202 F C -0.733 175.099 175.800 0.053 0.000 1.103 202 F CA -1.197 56.811 58.000 0.013 0.000 0.949 202 F CB 1.032 40.000 39.000 -0.054 0.000 1.142 202 F HN 0.056 nan 8.300 nan 0.000 0.457 203 I N 7.295 127.359 120.570 -0.842 0.000 2.297 203 I HA 0.217 4.387 4.170 -0.000 0.000 0.291 203 I C -0.449 175.237 176.117 -0.718 0.000 1.033 203 I CA -0.750 60.223 61.300 -0.545 0.000 1.253 203 I CB 0.789 38.570 38.000 -0.365 0.000 1.396 203 I HN 0.245 nan 8.210 nan 0.000 0.476 204 V N 7.395 127.202 119.914 -0.179 0.000 2.405 204 V HA 0.133 4.253 4.120 -0.000 0.000 0.264 204 V C 0.876 176.960 176.094 -0.017 0.000 1.048 204 V CA -0.771 61.562 62.300 0.055 0.000 0.966 204 V CB 0.144 32.117 31.823 0.250 0.000 1.015 204 V HN 0.529 nan 8.190 nan 0.000 0.477 205 K N 4.577 124.954 120.400 -0.038 0.000 2.338 205 K HA 0.300 4.620 4.320 -0.000 0.000 0.290 205 K C 0.702 177.304 176.600 0.002 0.000 1.069 205 K CA 0.112 56.379 56.287 -0.034 0.000 0.941 205 K CB 1.429 33.904 32.500 -0.041 0.000 1.023 205 K HN 0.825 nan 8.250 nan 0.000 0.477 206 G N 2.181 110.981 108.800 -0.000 0.000 2.714 206 G HA2 0.167 4.127 3.960 -0.000 0.000 0.197 206 G HA3 0.167 4.127 3.960 -0.000 0.000 0.197 206 G C 0.752 175.653 174.900 0.001 0.000 1.449 206 G CA -0.150 44.954 45.100 0.007 0.000 1.065 206 G HN 0.575 nan 8.290 nan 0.000 0.575 207 R N -1.493 119.008 120.500 0.001 0.000 2.663 207 R HA 0.181 4.521 4.340 -0.000 0.000 0.199 207 R C 0.626 176.924 176.300 -0.003 0.000 0.870 207 R CA 0.157 56.256 56.100 -0.001 0.000 1.040 207 R CB 0.209 30.509 30.300 0.001 0.000 1.524 207 R HN 0.399 nan 8.270 nan 0.000 0.643 208 K N 1.774 122.173 120.400 -0.002 0.000 2.814 208 K HA 0.407 4.727 4.320 -0.000 0.000 0.213 208 K C -0.318 176.279 176.600 -0.004 0.000 1.113 208 K CA 0.350 56.635 56.287 -0.004 0.000 1.145 208 K CB 1.297 33.796 32.500 -0.003 0.000 0.948 208 K HN 0.410 nan 8.250 nan 0.000 0.464 209 G N 1.464 110.261 108.800 -0.005 0.000 2.380 209 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.250 209 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.250 209 G C -1.640 173.256 174.900 -0.007 0.000 1.578 209 G CA -1.043 44.053 45.100 -0.007 0.000 0.974 209 G HN 0.019 nan 8.290 nan 0.000 0.680 210 D N 0.494 120.885 120.400 -0.014 0.000 2.382 210 D HA 0.543 5.183 4.640 -0.000 0.000 0.245 210 D C 0.447 176.739 176.300 -0.013 0.000 1.120 210 D CA 0.537 54.524 54.000 -0.022 0.000 0.890 210 D CB 1.457 42.234 40.800 -0.037 0.000 1.201 210 D HN 0.391 nan 8.370 nan 0.000 0.433 211 I N 1.462 122.029 120.570 -0.004 0.000 2.478 211 I HA 0.113 4.282 4.170 -0.000 0.000 0.287 211 I C -0.160 175.975 176.117 0.030 0.000 1.042 211 I CA -0.450 60.858 61.300 0.014 0.000 1.067 211 I CB 2.043 40.059 38.000 0.025 0.000 1.233 211 I HN 0.040 nan 8.210 nan 0.000 0.431 212 T N 5.792 120.360 114.554 0.024 0.000 2.743 212 T HA 0.386 4.736 4.350 -0.000 0.000 0.293 212 T C -0.146 174.601 174.700 0.079 0.000 0.945 212 T CA -0.345 61.780 62.100 0.040 0.000 1.030 212 T CB 1.070 69.946 68.868 0.013 0.000 0.912 212 T HN 0.158 nan 8.240 nan 0.000 0.483 213 V N 4.888 124.897 119.914 0.159 0.000 2.328 213 V HA 0.345 4.464 4.120 -0.000 0.000 0.278 213 V C 0.155 176.350 176.094 0.168 0.000 1.021 213 V CA -0.703 61.697 62.300 0.166 0.000 0.838 213 V CB 1.224 33.208 31.823 0.268 0.000 0.999 213 V HN 1.004 nan 8.190 nan 0.000 0.447 214 D N 2.626 123.082 120.400 0.095 0.000 2.556 214 D HA 0.380 5.020 4.640 -0.000 0.000 0.237 214 D C 0.142 176.474 176.300 0.054 0.000 1.296 214 D CA 0.087 54.135 54.000 0.080 0.000 0.807 214 D CB 0.902 41.739 40.800 0.061 0.000 1.084 214 D HN 0.537 nan 8.370 nan 0.000 0.510 215 A N 0.151 122.994 122.820 0.038 0.000 2.365 215 A HA 0.500 4.819 4.320 -0.000 0.000 0.318 215 A C -0.836 176.742 177.584 -0.010 0.000 1.091 215 A CA -0.760 51.292 52.037 0.024 0.000 0.763 215 A CB 1.154 20.176 19.000 0.037 0.000 1.248 215 A HN -0.030 nan 8.150 nan 0.000 0.442 216 D N 2.290 122.663 120.400 -0.045 0.000 2.342 216 D HA 0.096 4.735 4.640 -0.000 0.000 0.260 216 D C 1.192 177.490 176.300 -0.003 0.000 1.278 216 D CA 0.350 54.308 54.000 -0.069 0.000 0.910 216 D CB 0.979 41.666 40.800 -0.189 0.000 1.079 216 D HN 0.767 nan 8.370 nan 0.000 0.496 217 E N 1.890 122.089 120.200 -0.001 0.000 2.216 217 E HA -0.223 4.127 4.350 -0.000 0.000 0.192 217 E C 1.473 178.128 176.600 0.091 0.000 0.988 217 E CA 0.406 56.819 56.400 0.023 0.000 0.834 217 E CB -0.236 29.442 29.700 -0.038 0.000 0.772 217 E HN 0.422 nan 8.360 nan 0.000 0.479 218 Y N 1.942 122.225 120.300 -0.029 0.000 2.333 218 Y HA 0.021 4.570 4.550 -0.001 0.000 0.290 218 Y C 0.641 176.548 175.900 0.013 0.000 1.144 218 Y CA 0.204 58.301 58.100 -0.006 0.000 1.228 218 Y CB 0.038 38.492 38.460 -0.010 0.000 0.985 218 Y HN -0.073 nan 8.280 nan 0.000 0.542 219 I N 3.704 124.301 120.570 0.045 0.000 2.752 219 I HA -0.083 4.086 4.170 -0.000 0.000 0.286 219 I C 0.130 176.257 176.117 0.016 0.000 1.180 219 I CA 0.520 61.810 61.300 -0.016 0.000 1.404 219 I CB 0.139 38.132 38.000 -0.011 0.000 1.389 219 I HN 0.113 nan 8.210 nan 0.000 0.549 220 R N 5.181 125.649 120.500 -0.054 0.000 2.410 220 R HA 0.483 4.823 4.340 -0.000 0.000 0.288 220 R C -0.916 175.421 176.300 0.061 0.000 1.051 220 R CA -0.890 55.228 56.100 0.030 0.000 1.021 220 R CB 0.574 30.833 30.300 -0.068 0.000 1.032 220 R HN 0.440 nan 8.270 nan 0.000 0.481 221 H N 0.228 119.270 119.070 -0.046 0.000 2.517 221 H HA 0.301 4.857 4.556 -0.000 0.000 0.317 221 H C 0.857 176.169 175.328 -0.026 0.000 1.080 221 H CA 0.261 56.293 56.048 -0.027 0.000 1.301 221 H CB 1.709 31.459 29.762 -0.020 0.000 1.425 221 H HN 0.974 nan 8.280 nan 0.000 0.471 222 G N 2.059 110.882 108.800 0.040 0.000 2.256 222 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.272 222 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.272 222 G C 0.206 175.108 174.900 0.003 0.000 1.076 222 G CA -0.046 45.065 45.100 0.020 0.000 0.882 222 G HN 0.885 nan 8.290 nan 0.000 0.497 223 A N 0.643 123.455 122.820 -0.013 0.000 2.396 223 A HA 0.734 5.054 4.320 -0.000 0.000 0.279 223 A C 0.992 178.568 177.584 -0.013 0.000 1.165 223 A CA 0.970 52.997 52.037 -0.017 0.000 0.824 223 A CB 0.228 19.209 19.000 -0.031 0.000 1.100 223 A HN 1.822 nan 8.150 nan 0.000 0.516 224 T N 0.300 114.850 114.554 -0.006 0.000 2.936 224 T HA 0.420 4.770 4.350 -0.000 0.000 0.282 224 T C 0.811 175.512 174.700 0.002 0.000 1.003 224 T CA -0.535 61.563 62.100 -0.003 0.000 1.005 224 T CB 0.840 69.708 68.868 -0.000 0.000 1.097 224 T HN 0.569 nan 8.240 nan 0.000 0.532 225 L N 0.216 121.442 121.223 0.005 0.000 2.465 225 L HA 0.128 4.468 4.340 -0.000 0.000 0.224 225 L C 1.721 178.598 176.870 0.013 0.000 1.145 225 L CA 1.578 56.425 54.840 0.012 0.000 0.834 225 L CB -0.905 41.162 42.059 0.014 0.000 0.944 225 L HN 0.722 nan 8.230 nan 0.000 0.451 226 D N -1.281 119.124 120.400 0.009 0.000 2.149 226 D HA -0.121 4.519 4.640 -0.000 0.000 0.206 226 D C 2.167 178.472 176.300 0.007 0.000 0.967 226 D CA 1.503 55.508 54.000 0.008 0.000 0.848 226 D CB 0.240 41.043 40.800 0.005 0.000 0.998 226 D HN 0.473 nan 8.370 nan 0.000 0.474 227 S N -0.013 115.689 115.700 0.004 0.000 2.453 227 S HA -0.117 4.353 4.470 -0.000 0.000 0.231 227 S C 1.929 176.532 174.600 0.005 0.000 1.005 227 S CA 0.464 58.665 58.200 0.002 0.000 0.949 227 S CB 0.021 63.220 63.200 -0.002 0.000 0.774 227 S HN -0.021 nan 8.310 nan 0.000 0.510 228 M N 2.438 122.044 119.600 0.010 0.000 2.077 228 M HA 0.265 4.745 4.480 -0.000 0.000 0.261 228 M C 2.107 178.421 176.300 0.023 0.000 1.070 228 M CA 1.763 57.075 55.300 0.019 0.000 1.125 228 M CB -0.920 31.695 32.600 0.026 0.000 1.339 228 M HN 0.429 nan 8.290 nan 0.000 0.409 229 A N -1.399 121.433 122.820 0.020 0.000 2.238 229 A HA -0.002 4.318 4.320 -0.000 0.000 0.208 229 A C 1.752 179.345 177.584 0.015 0.000 1.177 229 A CA 0.750 52.799 52.037 0.021 0.000 0.804 229 A CB -0.592 18.420 19.000 0.020 0.000 0.823 229 A HN 0.533 nan 8.150 nan 0.000 0.482 230 K N -0.478 119.928 120.400 0.011 0.000 2.358 230 K HA 0.335 4.655 4.320 -0.000 0.000 0.197 230 K C -0.406 176.196 176.600 0.004 0.000 1.025 230 K CA -0.134 56.157 56.287 0.006 0.000 1.104 230 K CB 0.238 32.741 32.500 0.004 0.000 0.855 230 K HN 0.402 nan 8.250 nan 0.000 0.531 231 L N 1.363 122.590 121.223 0.006 0.000 2.350 231 L HA 0.316 4.656 4.340 -0.000 0.000 0.275 231 L C 0.317 177.187 176.870 -0.001 0.000 1.099 231 L CA -0.667 54.173 54.840 0.001 0.000 0.808 231 L CB 0.955 43.018 42.059 0.006 0.000 1.149 231 L HN -0.026 nan 8.230 nan 0.000 0.442 232 R N 2.054 122.546 120.500 -0.013 0.000 2.528 232 R HA 0.362 4.702 4.340 -0.000 0.000 0.271 232 R C -2.235 174.048 176.300 -0.029 0.000 1.056 232 R CA -1.501 54.589 56.100 -0.017 0.000 1.117 232 R CB 0.424 30.710 30.300 -0.023 0.000 1.085 232 R HN 0.351 nan 8.270 nan 0.000 0.530 233 P HA -0.059 nan 4.420 nan 0.000 0.267 233 P C -0.630 176.603 177.300 -0.113 0.000 1.201 233 P CA 0.320 63.405 63.100 -0.025 0.000 0.775 233 P CB 0.746 32.445 31.700 -0.001 0.000 0.854 234 A N 0.707 123.403 122.820 -0.207 0.000 2.140 234 A HA 0.185 4.505 4.320 -0.000 0.000 0.209 234 A C 1.024 178.058 177.584 -0.917 0.000 1.181 234 A CA 0.674 52.334 52.037 -0.629 0.000 0.824 234 A CB -0.510 17.948 19.000 -0.902 0.000 0.879 234 A HN 0.500 nan 8.150 nan 0.000 0.480 235 F N -1.221 118.705 119.950 -0.039 0.000 2.784 235 F HA 0.321 4.848 4.527 0.000 0.000 0.316 235 F C 0.087 175.858 175.800 -0.049 0.000 1.026 235 F CA -0.564 57.402 58.000 -0.056 0.000 1.188 235 F CB 0.749 39.703 39.000 -0.077 0.000 0.999 235 F HN -0.003 nan 8.300 nan 0.000 0.605 236 D N 0.020 120.479 120.400 0.099 0.000 2.787 236 D HA 0.266 4.905 4.640 -0.000 0.000 0.246 236 D C 0.541 176.851 176.300 0.016 0.000 1.150 236 D CA -0.195 53.831 54.000 0.044 0.000 0.864 236 D CB 2.239 43.057 40.800 0.030 0.000 1.481 236 D HN -0.269 nan 8.370 nan 0.000 0.509 237 K N 0.864 121.268 120.400 0.007 0.000 2.211 237 K HA -0.070 4.249 4.320 -0.000 0.000 0.203 237 K C 1.197 177.798 176.600 0.002 0.000 1.050 237 K CA 0.965 57.251 56.287 -0.001 0.000 0.945 237 K CB 0.182 32.682 32.500 -0.000 0.000 0.732 237 K HN 0.524 nan 8.250 nan 0.000 0.451 238 E N -0.698 119.506 120.200 0.006 0.000 2.496 238 E HA 0.154 4.504 4.350 -0.000 0.000 0.202 238 E C 0.505 177.112 176.600 0.012 0.000 1.021 238 E CA -0.285 56.120 56.400 0.007 0.000 1.015 238 E CB 0.269 29.972 29.700 0.005 0.000 1.102 238 E HN 0.092 nan 8.360 nan 0.000 0.452 239 G N 0.284 109.095 108.800 0.018 0.000 2.543 239 G HA2 0.169 4.129 3.960 -0.000 0.000 0.290 239 G HA3 0.169 4.129 3.960 -0.000 0.000 0.290 239 G C 0.351 175.274 174.900 0.038 0.000 1.310 239 G CA 0.253 45.371 45.100 0.030 0.000 1.025 239 G HN 0.117 nan 8.290 nan 0.000 0.502 240 T N -2.009 112.576 114.554 0.051 0.000 2.964 240 T HA 0.165 4.514 4.350 -0.000 0.000 0.249 240 T C 0.667 175.421 174.700 0.091 0.000 1.000 240 T CA 0.074 62.209 62.100 0.058 0.000 0.992 240 T CB 0.017 68.912 68.868 0.044 0.000 1.087 240 T HN 0.182 nan 8.240 nan 0.000 0.489 241 V N 3.864 123.860 119.914 0.136 0.000 2.583 241 V HA 0.528 4.648 4.120 -0.000 0.000 0.287 241 V C 0.738 176.974 176.094 0.236 0.000 1.051 241 V CA -0.122 62.313 62.300 0.226 0.000 1.010 241 V CB 0.983 32.982 31.823 0.293 0.000 0.988 241 V HN 0.701 nan 8.190 nan 0.000 0.478 242 T N 1.369 116.047 114.554 0.207 0.000 2.864 242 T HA 0.673 5.023 4.350 -0.000 0.000 0.289 242 T C 1.102 175.885 174.700 0.137 0.000 1.082 242 T CA -0.064 62.104 62.100 0.113 0.000 1.009 242 T CB 1.852 70.758 68.868 0.065 0.000 1.234 242 T HN 0.652 nan 8.240 nan 0.000 0.526 243 A N 0.386 123.238 122.820 0.055 0.000 1.948 243 A HA 0.116 4.436 4.320 -0.000 0.000 0.220 243 A C 2.331 179.965 177.584 0.083 0.000 1.177 243 A CA 2.290 54.367 52.037 0.067 0.000 0.636 243 A CB -1.733 17.283 19.000 0.026 0.000 0.815 243 A HN 1.190 nan 8.150 nan 0.000 0.449 244 G N 0.398 109.238 108.800 0.066 0.000 2.408 244 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.217 244 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.217 244 G C 1.013 175.964 174.900 0.084 0.000 1.150 244 G CA 1.212 46.346 45.100 0.056 0.000 0.776 244 G HN 0.817 nan 8.290 nan 0.000 0.542 245 N N -0.283 118.487 118.700 0.117 0.000 2.234 245 N HA 0.501 5.241 4.740 -0.000 0.000 0.227 245 N C 0.173 175.775 175.510 0.154 0.000 1.151 245 N CA 0.198 53.334 53.050 0.143 0.000 0.865 245 N CB 0.602 39.179 38.487 0.148 0.000 1.066 245 N HN 0.277 nan 8.380 nan 0.000 0.515 246 A N -0.666 122.230 122.820 0.126 0.000 2.320 246 A HA 0.698 5.018 4.320 -0.000 0.000 0.334 246 A C 0.367 177.882 177.584 -0.115 0.000 1.147 246 A CA -0.643 51.340 52.037 -0.090 0.000 0.820 246 A CB 1.103 20.131 19.000 0.047 0.000 1.218 246 A HN 0.229 nan 8.150 nan 0.000 0.482 247 S N -0.483 115.035 115.700 -0.303 0.000 2.632 247 S HA 0.571 5.041 4.470 -0.000 0.000 0.254 247 S C 0.712 175.282 174.600 -0.050 0.000 1.291 247 S CA 0.353 58.486 58.200 -0.112 0.000 0.974 247 S CB 0.415 63.495 63.200 -0.199 0.000 1.016 247 S HN 1.380 nan 8.310 nan 0.000 0.579 248 G N -0.623 108.140 108.800 -0.062 0.000 3.108 248 G HA2 0.602 4.562 3.960 -0.000 0.000 0.268 248 G HA3 0.602 4.562 3.960 -0.000 0.000 0.268 248 G C -1.447 173.320 174.900 -0.221 0.000 1.361 248 G CA -0.938 44.078 45.100 -0.141 0.000 1.047 248 G HN 0.714 nan 8.290 nan 0.000 0.540 249 L N 0.686 121.736 121.223 -0.290 0.000 2.305 249 L HA 0.476 4.816 4.340 -0.000 0.000 0.281 249 L C -0.394 176.330 176.870 -0.244 0.000 1.085 249 L CA -0.532 54.103 54.840 -0.341 0.000 0.813 249 L CB 0.886 42.487 42.059 -0.763 0.000 1.157 249 L HN 0.497 nan 8.230 nan 0.000 0.436 250 N N 1.022 119.635 118.700 -0.145 0.000 2.825 250 N HA 0.493 5.233 4.740 -0.000 0.000 0.253 250 N C -1.873 173.637 175.510 -0.000 0.000 1.426 250 N CA -0.933 52.062 53.050 -0.091 0.000 0.851 250 N CB 1.771 40.138 38.487 -0.200 0.000 1.470 250 N HN 0.425 nan 8.380 nan 0.000 0.517 251 D N -0.508 119.924 120.400 0.054 0.000 2.457 251 D HA 0.772 5.412 4.640 -0.000 0.000 0.240 251 D C -0.232 176.129 176.300 0.101 0.000 1.041 251 D CA -0.324 53.733 54.000 0.094 0.000 0.861 251 D CB 1.991 42.919 40.800 0.212 0.000 1.394 251 D HN 0.678 nan 8.370 nan 0.000 0.473 252 G N -0.832 107.949 108.800 -0.032 0.000 2.325 252 G HA2 0.606 4.566 3.960 -0.000 0.000 0.297 252 G HA3 0.606 4.566 3.960 -0.000 0.000 0.297 252 G C -1.952 172.854 174.900 -0.155 0.000 1.448 252 G CA -0.239 44.805 45.100 -0.092 0.000 0.838 252 G HN 0.620 nan 8.290 nan 0.000 0.579 253 A N -1.015 121.701 122.820 -0.173 0.000 2.527 253 A HA 1.181 5.501 4.320 -0.000 0.000 0.293 253 A C -0.231 177.298 177.584 -0.091 0.000 1.117 253 A CA 0.125 52.077 52.037 -0.141 0.000 0.723 253 A CB 1.696 20.588 19.000 -0.180 0.000 1.313 253 A HN 2.681 nan 8.150 nan 0.000 0.411 254 A N -0.679 122.101 122.820 -0.067 0.000 2.582 254 A HA 0.937 5.257 4.320 -0.000 0.000 0.297 254 A C -0.657 176.909 177.584 -0.031 0.000 1.059 254 A CA 0.228 52.245 52.037 -0.033 0.000 0.705 254 A CB 0.680 19.671 19.000 -0.014 0.000 1.279 254 A HN 2.706 nan 8.150 nan 0.000 0.404 255 A N 0.029 122.844 122.820 -0.008 0.000 2.610 255 A HA 1.050 5.370 4.320 -0.000 0.000 0.291 255 A C -0.495 177.097 177.584 0.013 0.000 1.086 255 A CA 0.023 52.050 52.037 -0.016 0.000 0.677 255 A CB 0.959 19.940 19.000 -0.032 0.000 1.278 255 A HN 2.664 nan 8.150 nan 0.000 0.414 256 A N 0.449 123.266 122.820 -0.004 0.000 2.413 256 A HA 0.762 5.082 4.320 -0.000 0.000 0.307 256 A C -1.220 176.358 177.584 -0.010 0.000 1.087 256 A CA -0.522 51.519 52.037 0.007 0.000 0.750 256 A CB 1.362 20.361 19.000 -0.001 0.000 1.296 256 A HN 1.488 nan 8.150 nan 0.000 0.423 257 L N 2.474 123.696 121.223 -0.003 0.000 2.282 257 L HA 0.629 4.969 4.340 -0.000 0.000 0.288 257 L C -1.330 175.532 176.870 -0.014 0.000 1.033 257 L CA -0.318 54.517 54.840 -0.008 0.000 0.807 257 L CB 0.524 42.585 42.059 0.002 0.000 1.209 257 L HN 0.691 nan 8.230 nan 0.000 0.423 258 L N 6.793 128.005 121.223 -0.018 0.000 2.334 258 L HA 0.682 5.022 4.340 -0.000 0.000 0.276 258 L C 0.069 176.933 176.870 -0.010 0.000 1.014 258 L CA -0.484 54.345 54.840 -0.018 0.000 0.815 258 L CB 1.852 43.894 42.059 -0.028 0.000 1.268 258 L HN 0.722 nan 8.230 nan 0.000 0.428 259 M N 0.283 119.880 119.600 -0.006 0.000 2.833 259 M HA 0.514 4.994 4.480 -0.000 0.000 0.270 259 M C -0.679 175.622 176.300 0.002 0.000 1.209 259 M CA -0.746 54.554 55.300 -0.000 0.000 0.826 259 M CB 2.109 34.710 32.600 0.001 0.000 1.657 259 M HN 0.488 nan 8.290 nan 0.000 0.492 260 S N -0.370 115.333 115.700 0.006 0.000 2.600 260 S HA 0.147 4.617 4.470 -0.000 0.000 0.265 260 S C 0.651 175.256 174.600 0.008 0.000 1.325 260 S CA 0.437 58.642 58.200 0.008 0.000 1.002 260 S CB 1.232 64.438 63.200 0.011 0.000 0.921 260 S HN 0.962 nan 8.310 nan 0.000 0.554 261 E N 1.129 121.335 120.200 0.010 0.000 2.106 261 E HA -0.115 4.235 4.350 -0.000 0.000 0.192 261 E C 2.071 178.677 176.600 0.009 0.000 0.984 261 E CA 1.085 57.491 56.400 0.010 0.000 0.806 261 E CB -0.553 29.155 29.700 0.014 0.000 0.750 261 E HN 0.840 nan 8.360 nan 0.000 0.458 262 A N 0.888 123.713 122.820 0.010 0.000 1.930 262 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 262 A C 1.995 179.584 177.584 0.008 0.000 1.175 262 A CA 1.606 53.648 52.037 0.009 0.000 0.627 262 A CB -0.470 18.536 19.000 0.010 0.000 0.815 262 A HN 0.363 nan 8.150 nan 0.000 0.443 263 E N 0.265 120.469 120.200 0.007 0.000 2.106 263 E HA -0.030 4.320 4.350 -0.000 0.000 0.192 263 E C 1.917 178.520 176.600 0.005 0.000 0.984 263 E CA 1.362 57.766 56.400 0.006 0.000 0.806 263 E CB -0.352 29.352 29.700 0.007 0.000 0.750 263 E HN 0.459 nan 8.360 nan 0.000 0.458 264 A N 0.076 122.898 122.820 0.004 0.000 1.930 264 A HA -0.148 4.171 4.320 -0.000 0.000 0.217 264 A C 2.400 179.986 177.584 0.003 0.000 1.175 264 A CA 1.683 53.721 52.037 0.002 0.000 0.627 264 A CB -0.911 18.089 19.000 0.000 0.000 0.815 264 A HN 0.329 nan 8.150 nan 0.000 0.443 265 S N -0.758 114.944 115.700 0.004 0.000 2.402 265 S HA -0.142 4.328 4.470 -0.000 0.000 0.229 265 S C 2.145 176.748 174.600 0.005 0.000 1.021 265 S CA 1.302 59.505 58.200 0.004 0.000 0.974 265 S CB -0.300 62.903 63.200 0.006 0.000 0.800 265 S HN 0.633 nan 8.310 nan 0.000 0.484 266 R N 0.220 120.723 120.500 0.005 0.000 2.090 266 R HA 0.132 4.472 4.340 -0.000 0.000 0.228 266 R C 2.204 178.507 176.300 0.005 0.000 1.110 266 R CA 1.075 57.178 56.100 0.005 0.000 0.973 266 R CB -0.154 30.149 30.300 0.006 0.000 0.869 266 R HN 0.304 nan 8.270 nan 0.000 0.440 267 R N -0.099 120.404 120.500 0.005 0.000 2.310 267 R HA 0.080 4.420 4.340 -0.000 0.000 0.202 267 R C 0.744 177.047 176.300 0.005 0.000 0.933 267 R CA 0.476 56.579 56.100 0.005 0.000 1.054 267 R CB 0.448 30.751 30.300 0.005 0.000 0.985 267 R HN 0.351 nan 8.270 nan 0.000 0.489 268 G N 1.805 110.608 108.800 0.004 0.000 2.258 268 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.274 268 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.274 268 G C 0.117 175.019 174.900 0.003 0.000 1.021 268 G CA 0.124 45.226 45.100 0.004 0.000 0.798 268 G HN 0.290 nan 8.290 nan 0.000 0.507 269 I N 0.405 120.976 120.570 0.002 0.000 2.371 269 I HA 0.178 4.348 4.170 -0.000 0.000 0.290 269 I C 0.775 176.889 176.117 -0.005 0.000 1.028 269 I CA -0.387 60.913 61.300 -0.000 0.000 1.345 269 I CB 1.442 39.442 38.000 -0.000 0.000 1.407 269 I HN 0.044 nan 8.210 nan 0.000 0.501 270 Q N 8.880 128.676 119.800 -0.008 0.000 2.389 270 Q HA 0.299 4.639 4.340 -0.000 0.000 0.244 270 Q C -2.322 173.663 176.000 -0.026 0.000 1.056 270 Q CA -1.677 54.118 55.803 -0.014 0.000 0.908 270 Q CB 0.930 29.660 28.738 -0.013 0.000 1.273 270 Q HN 0.318 nan 8.270 nan 0.000 0.471 271 P HA 0.006 nan 4.420 nan 0.000 0.271 271 P C 0.740 178.003 177.300 -0.062 0.000 1.218 271 P CA -0.540 62.538 63.100 -0.037 0.000 0.780 271 P CB 0.811 32.497 31.700 -0.022 0.000 0.901 272 L N 0.520 121.684 121.223 -0.098 0.000 2.265 272 L HA 0.149 4.488 4.340 -0.000 0.000 0.215 272 L C 1.282 178.096 176.870 -0.093 0.000 1.117 272 L CA 1.625 56.376 54.840 -0.149 0.000 0.782 272 L CB -1.679 40.236 42.059 -0.239 0.000 0.914 272 L HN 0.747 nan 8.230 nan 0.000 0.441 273 G N -1.313 107.457 108.800 -0.051 0.000 2.340 273 G HA2 0.297 4.257 3.960 -0.000 0.000 0.298 273 G HA3 0.297 4.257 3.960 -0.000 0.000 0.298 273 G C -1.277 173.625 174.900 0.004 0.000 1.498 273 G CA -0.894 44.198 45.100 -0.014 0.000 0.847 273 G HN 0.005 nan 8.290 nan 0.000 0.594 274 R N 0.023 120.542 120.500 0.031 0.000 2.604 274 R HA 0.736 5.076 4.340 -0.000 0.000 0.287 274 R C -0.408 175.919 176.300 0.046 0.000 0.970 274 R CA -0.894 55.227 56.100 0.036 0.000 0.946 274 R CB 1.090 31.420 30.300 0.050 0.000 1.127 274 R HN 0.422 nan 8.270 nan 0.000 0.473 275 I N 5.205 125.794 120.570 0.032 0.000 2.325 275 I HA 0.075 4.245 4.170 -0.000 0.000 0.291 275 I C 1.189 177.323 176.117 0.027 0.000 1.019 275 I CA -0.289 61.030 61.300 0.031 0.000 1.302 275 I CB 1.781 39.793 38.000 0.021 0.000 1.401 275 I HN 0.600 nan 8.210 nan 0.000 0.485 276 V N 3.525 123.433 119.914 -0.010 0.000 3.085 276 V HA 0.254 4.373 4.120 -0.000 0.000 0.245 276 V C 0.623 176.655 176.094 -0.104 0.000 1.114 276 V CA 1.229 63.488 62.300 -0.069 0.000 1.108 276 V CB 0.523 32.263 31.823 -0.139 0.000 0.798 276 V HN 0.816 nan 8.190 nan 0.000 0.471 277 S N -0.574 115.071 115.700 -0.091 0.000 2.636 277 S HA 0.671 5.141 4.470 -0.000 0.000 0.268 277 S C -1.286 173.403 174.600 0.149 0.000 1.159 277 S CA -0.177 58.007 58.200 -0.026 0.000 0.815 277 S CB 1.473 64.553 63.200 -0.199 0.000 1.130 277 S HN 1.331 nan 8.310 nan 0.000 0.471 278 W N -0.144 121.107 121.300 -0.080 0.000 2.874 278 W HA 0.850 5.509 4.660 -0.000 0.000 0.403 278 W C -1.533 174.967 176.519 -0.031 0.000 1.144 278 W CA -0.852 56.466 57.345 -0.045 0.000 1.175 278 W CB 0.750 30.197 29.460 -0.022 0.000 1.483 278 W HN 1.677 nan 8.180 nan 0.000 0.591 279 A N 0.684 123.423 122.820 -0.134 0.000 2.581 279 A HA 0.547 4.867 4.320 -0.000 0.000 0.294 279 A C -1.733 175.818 177.584 -0.055 0.000 1.035 279 A CA -0.102 51.637 52.037 -0.497 0.000 0.684 279 A CB 1.102 19.906 19.000 -0.327 0.000 1.282 279 A HN 0.878 nan 8.150 nan 0.000 0.417 280 T N 0.538 115.028 114.554 -0.107 0.000 2.881 280 T HA 0.672 5.022 4.350 -0.000 0.000 0.290 280 T C -1.320 173.382 174.700 0.003 0.000 1.000 280 T CA -0.225 61.919 62.100 0.073 0.000 0.978 280 T CB 1.028 70.038 68.868 0.236 0.000 0.997 280 T HN 1.444 nan 8.240 nan 0.000 0.443 281 V N 2.907 122.835 119.914 0.023 0.000 3.007 281 V HA 0.870 4.990 4.120 -0.000 0.000 0.311 281 V C 0.755 176.863 176.094 0.023 0.000 1.120 281 V CA -0.984 61.319 62.300 0.006 0.000 0.980 281 V CB 2.174 33.992 31.823 -0.008 0.000 1.033 281 V HN 1.039 nan 8.190 nan 0.000 0.429 282 G N 0.699 109.507 108.800 0.012 0.000 2.412 282 G HA2 0.752 4.712 3.960 -0.000 0.000 0.318 282 G HA3 0.752 4.712 3.960 -0.000 0.000 0.318 282 G C -0.686 174.218 174.900 0.006 0.000 1.146 282 G CA -0.318 44.788 45.100 0.011 0.000 0.882 282 G HN 1.307 nan 8.290 nan 0.000 0.501 283 V N -1.524 118.396 119.914 0.009 0.000 3.159 283 V HA 0.580 4.700 4.120 -0.000 0.000 0.308 283 V C -0.436 175.660 176.094 0.004 0.000 1.190 283 V CA -1.345 60.962 62.300 0.012 0.000 1.037 283 V CB 1.851 33.692 31.823 0.031 0.000 1.060 283 V HN 0.637 nan 8.190 nan 0.000 0.437 284 D N 2.458 122.862 120.400 0.008 0.000 2.658 284 D HA 0.082 4.721 4.640 -0.000 0.000 0.230 284 D C -1.622 174.699 176.300 0.034 0.000 1.118 284 D CA -0.492 53.515 54.000 0.012 0.000 0.848 284 D CB 1.885 42.694 40.800 0.015 0.000 1.160 284 D HN 0.455 nan 8.370 nan 0.000 0.497 285 P HA -0.146 nan 4.420 nan 0.000 0.215 285 P C 1.219 178.615 177.300 0.160 0.000 1.157 285 P CA 1.363 64.523 63.100 0.100 0.000 0.868 285 P CB 0.175 31.934 31.700 0.098 0.000 0.788 286 K N -0.400 120.099 120.400 0.165 0.000 2.163 286 K HA -0.133 4.187 4.320 -0.000 0.000 0.210 286 K C 0.880 177.520 176.600 0.066 0.000 1.048 286 K CA 1.730 58.077 56.287 0.100 0.000 0.928 286 K CB -0.681 31.770 32.500 -0.083 0.000 0.716 286 K HN 0.192 nan 8.250 nan 0.000 0.459 287 V N -0.788 119.156 119.914 0.050 0.000 2.446 287 V HA 0.153 4.273 4.120 -0.000 0.000 0.257 287 V C 0.793 176.915 176.094 0.046 0.000 1.036 287 V CA -0.571 61.754 62.300 0.041 0.000 1.196 287 V CB 0.274 32.136 31.823 0.064 0.000 1.446 287 V HN 0.143 nan 8.190 nan 0.000 0.558 288 M N 1.038 120.664 119.600 0.044 0.000 2.229 288 M HA 0.251 4.731 4.480 -0.000 0.000 0.264 288 M C 1.848 178.170 176.300 0.037 0.000 1.063 288 M CA 2.370 57.700 55.300 0.050 0.000 1.114 288 M CB -1.305 31.336 32.600 0.068 0.000 1.387 288 M HN 0.348 nan 8.290 nan 0.000 0.420 289 G N 0.452 109.259 108.800 0.012 0.000 2.516 289 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.221 289 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.221 289 G C 1.544 176.432 174.900 -0.021 0.000 1.107 289 G CA 1.374 46.471 45.100 -0.004 0.000 0.747 289 G HN 0.721 nan 8.290 nan 0.000 0.567 290 T N -1.727 112.828 114.554 0.002 0.000 3.163 290 T HA 0.216 4.566 4.350 -0.000 0.000 0.260 290 T C 2.241 176.953 174.700 0.020 0.000 1.156 290 T CA 0.962 63.067 62.100 0.008 0.000 1.072 290 T CB 0.121 69.043 68.868 0.091 0.000 0.937 290 T HN 0.176 nan 8.240 nan 0.000 0.528 291 G N 2.881 111.699 108.800 0.031 0.000 2.491 291 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.218 291 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.218 291 G C -0.594 174.333 174.900 0.044 0.000 1.180 291 G CA 0.637 45.763 45.100 0.043 0.000 0.774 291 G HN 0.485 nan 8.290 nan 0.000 0.562 292 P HA 0.030 nan 4.420 nan 0.000 0.228 292 P C 1.575 178.902 177.300 0.045 0.000 1.151 292 P CA 0.494 63.640 63.100 0.077 0.000 0.770 292 P CB 0.018 31.782 31.700 0.106 0.000 0.786 293 I N 1.011 121.578 120.570 -0.005 0.000 2.130 293 I HA -0.074 4.096 4.170 -0.000 0.000 0.234 293 I C -0.359 175.747 176.117 -0.019 0.000 1.067 293 I CA 1.392 62.665 61.300 -0.046 0.000 1.339 293 I CB -1.881 36.093 38.000 -0.044 0.000 1.073 293 I HN -0.013 nan 8.210 nan 0.000 0.405 294 P HA -0.189 nan 4.420 nan 0.000 0.216 294 P C 1.335 178.635 177.300 0.000 0.000 1.150 294 P CA 2.074 65.173 63.100 -0.002 0.000 0.837 294 P CB -0.068 31.633 31.700 0.003 0.000 0.786 295 A N -0.083 122.749 122.820 0.020 0.000 1.972 295 A HA -0.104 4.216 4.320 -0.000 0.000 0.219 295 A C 2.412 180.024 177.584 0.046 0.000 1.169 295 A CA 1.949 54.004 52.037 0.031 0.000 0.635 295 A CB -1.277 17.762 19.000 0.066 0.000 0.810 295 A HN 0.202 nan 8.150 nan 0.000 0.446 296 S N -0.742 115.001 115.700 0.073 0.000 2.406 296 S HA -0.028 4.442 4.470 -0.000 0.000 0.224 296 S C 2.011 176.657 174.600 0.077 0.000 1.030 296 S CA 0.667 58.939 58.200 0.121 0.000 0.958 296 S CB -0.214 63.121 63.200 0.224 0.000 0.811 296 S HN 0.591 nan 8.310 nan 0.000 0.489 297 R N 1.372 121.889 120.500 0.028 0.000 2.083 297 R HA -0.055 4.285 4.340 -0.000 0.000 0.237 297 R C 2.290 178.585 176.300 -0.008 0.000 1.137 297 R CA 1.166 57.272 56.100 0.009 0.000 0.951 297 R CB -0.238 30.054 30.300 -0.013 0.000 0.851 297 R HN 0.075 nan 8.270 nan 0.000 0.434 298 K N 0.997 121.379 120.400 -0.031 0.000 2.001 298 K HA -0.027 4.293 4.320 -0.000 0.000 0.208 298 K C 1.926 178.465 176.600 -0.102 0.000 1.048 298 K CA 1.786 58.029 56.287 -0.073 0.000 0.932 298 K CB -0.644 31.797 32.500 -0.099 0.000 0.715 298 K HN 0.149 nan 8.250 nan 0.000 0.437 299 A N 0.892 123.661 122.820 -0.084 0.000 1.917 299 A HA -0.155 4.165 4.320 -0.000 0.000 0.219 299 A C 2.410 179.918 177.584 -0.127 0.000 1.182 299 A CA 1.725 53.700 52.037 -0.102 0.000 0.633 299 A CB -0.673 18.319 19.000 -0.014 0.000 0.819 299 A HN 0.321 nan 8.150 nan 0.000 0.448 300 L N -1.302 119.893 121.223 -0.046 0.000 2.156 300 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 300 L C 2.618 179.469 176.870 -0.033 0.000 1.095 300 L CA 1.520 56.355 54.840 -0.008 0.000 0.770 300 L CB -0.324 41.811 42.059 0.127 0.000 0.914 300 L HN 0.587 nan 8.230 nan 0.000 0.439 301 E N 0.283 120.460 120.200 -0.039 0.000 2.107 301 E HA -0.186 4.163 4.350 -0.000 0.000 0.191 301 E C 2.325 178.876 176.600 -0.082 0.000 0.982 301 E CA 0.714 57.091 56.400 -0.038 0.000 0.809 301 E CB 0.198 29.877 29.700 -0.036 0.000 0.756 301 E HN 0.346 nan 8.360 nan 0.000 0.459 302 R N -0.010 120.412 120.500 -0.130 0.000 2.075 302 R HA -0.062 4.278 4.340 -0.000 0.000 0.232 302 R C 2.359 178.547 176.300 -0.186 0.000 1.126 302 R CA 1.149 57.157 56.100 -0.153 0.000 0.963 302 R CB -0.247 29.937 30.300 -0.194 0.000 0.858 302 R HN 0.128 nan 8.270 nan 0.000 0.435 303 A N 0.090 122.726 122.820 -0.307 0.000 2.067 303 A HA 0.035 4.355 4.320 -0.000 0.000 0.219 303 A C 1.531 178.926 177.584 -0.316 0.000 1.158 303 A CA 1.222 52.945 52.037 -0.523 0.000 0.661 303 A CB -0.478 17.799 19.000 -1.205 0.000 0.801 303 A HN 0.508 nan 8.150 nan 0.000 0.452 304 G N -3.202 105.533 108.800 -0.108 0.000 2.160 304 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.244 304 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.244 304 G C -0.265 174.824 174.900 0.314 0.000 1.022 304 G CA 0.252 45.401 45.100 0.082 0.000 0.741 304 G HN 0.376 nan 8.290 nan 0.000 0.508 305 W N 0.069 121.385 121.300 0.026 0.000 2.497 305 W HA 0.751 5.411 4.660 -0.000 0.000 0.359 305 W C 0.644 177.184 176.519 0.036 0.000 1.131 305 W CA -1.542 55.824 57.345 0.034 0.000 1.280 305 W CB 0.842 30.329 29.460 0.045 0.000 1.319 305 W HN -0.001 nan 8.180 nan 0.000 0.626 306 K N 1.150 121.701 120.400 0.251 0.000 2.156 306 K HA 0.360 4.680 4.320 -0.000 0.000 0.250 306 K C 1.109 177.814 176.600 0.174 0.000 0.955 306 K CA -0.765 55.618 56.287 0.161 0.000 0.855 306 K CB 1.842 34.398 32.500 0.093 0.000 1.101 306 K HN 0.255 nan 8.250 nan 0.000 0.434 307 I N 1.083 121.748 120.570 0.159 0.000 2.361 307 I HA -0.212 3.958 4.170 -0.000 0.000 0.251 307 I C 2.160 178.379 176.117 0.170 0.000 1.133 307 I CA 1.535 62.956 61.300 0.202 0.000 1.413 307 I CB -0.323 37.778 38.000 0.169 0.000 1.073 307 I HN 0.925 nan 8.210 nan 0.000 0.424 308 G N 0.381 109.245 108.800 0.107 0.000 2.462 308 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.220 308 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.220 308 G C 1.222 176.136 174.900 0.023 0.000 1.121 308 G CA 0.933 46.075 45.100 0.069 0.000 0.758 308 G HN 0.303 nan 8.290 nan 0.000 0.559 309 D N 0.272 120.667 120.400 -0.008 0.000 2.178 309 D HA -0.024 4.616 4.640 -0.000 0.000 0.201 309 D C 1.403 177.607 176.300 -0.159 0.000 0.980 309 D CA 0.175 54.096 54.000 -0.131 0.000 0.842 309 D CB -0.183 40.456 40.800 -0.267 0.000 0.948 309 D HN 0.245 nan 8.370 nan 0.000 0.472 310 L N 1.926 123.119 121.223 -0.050 0.000 2.513 310 L HA -0.003 4.337 4.340 -0.000 0.000 0.272 310 L C 1.088 177.925 176.870 -0.054 0.000 1.187 310 L CA 0.166 54.985 54.840 -0.035 0.000 0.895 310 L CB 0.593 42.697 42.059 0.074 0.000 1.147 310 L HN -0.037 nan 8.230 nan 0.000 0.483 311 D N 3.146 123.497 120.400 -0.082 0.000 2.367 311 D HA 0.168 4.808 4.640 -0.000 0.000 0.207 311 D C -0.004 176.253 176.300 -0.072 0.000 1.034 311 D CA 0.378 54.335 54.000 -0.071 0.000 0.861 311 D CB 1.071 41.826 40.800 -0.075 0.000 0.943 311 D HN 0.171 nan 8.370 nan 0.000 0.515 312 L N 0.535 121.709 121.223 -0.081 0.000 2.466 312 L HA 0.386 4.726 4.340 -0.000 0.000 0.258 312 L C -1.582 175.199 176.870 -0.148 0.000 0.973 312 L CA -0.876 53.903 54.840 -0.101 0.000 0.826 312 L CB 2.750 44.771 42.059 -0.064 0.000 1.372 312 L HN -0.315 nan 8.230 nan 0.000 0.409 313 V N 2.144 121.924 119.914 -0.223 0.000 2.851 313 V HA 0.537 4.657 4.120 -0.000 0.000 0.307 313 V C -1.181 174.773 176.094 -0.234 0.000 1.129 313 V CA -0.774 61.331 62.300 -0.325 0.000 0.932 313 V CB 2.220 33.572 31.823 -0.786 0.000 1.024 313 V HN 0.622 nan 8.190 nan 0.000 0.426 314 E N 2.880 122.992 120.200 -0.146 0.000 2.102 314 E HA 0.646 4.996 4.350 -0.000 0.000 0.263 314 E C -0.435 176.142 176.600 -0.038 0.000 0.894 314 E CA -0.309 56.055 56.400 -0.061 0.000 0.746 314 E CB 2.058 31.760 29.700 0.003 0.000 1.129 314 E HN 0.817 nan 8.360 nan 0.000 0.416 315 A N 4.169 126.982 122.820 -0.011 0.000 2.267 315 A HA 0.278 4.598 4.320 -0.000 0.000 0.315 315 A C 0.178 177.818 177.584 0.093 0.000 1.297 315 A CA -0.764 51.323 52.037 0.084 0.000 0.865 315 A CB 0.125 19.230 19.000 0.176 0.000 1.165 315 A HN 0.496 nan 8.150 nan 0.000 0.513 316 N N 2.030 120.774 118.700 0.072 0.000 2.359 316 N HA 0.009 4.749 4.740 -0.000 0.000 0.261 316 N C -0.205 175.314 175.510 0.014 0.000 1.267 316 N CA 0.701 53.771 53.050 0.033 0.000 0.864 316 N CB 0.374 38.869 38.487 0.014 0.000 1.063 316 N HN 0.621 nan 8.380 nan 0.000 0.474 317 E N 2.777 122.983 120.200 0.010 0.000 2.069 317 E HA 0.243 4.593 4.350 -0.000 0.000 0.254 317 E C 0.362 176.869 176.600 -0.155 0.000 1.088 317 E CA -0.471 55.938 56.400 0.014 0.000 1.017 317 E CB 0.454 30.269 29.700 0.192 0.000 1.226 317 E HN 0.660 nan 8.360 nan 0.000 0.458 318 A N 2.773 125.453 122.820 -0.234 0.000 1.898 318 A HA 0.007 4.327 4.320 -0.000 0.000 0.216 318 A C 0.288 177.524 177.584 -0.579 0.000 1.181 318 A CA 1.095 52.866 52.037 -0.443 0.000 0.620 318 A CB 0.080 18.960 19.000 -0.200 0.000 0.819 318 A HN 0.406 nan 8.150 nan 0.000 0.442 319 F N -4.358 115.534 119.950 -0.097 0.000 2.643 319 F HA 0.591 5.118 4.527 -0.001 0.000 0.314 319 F C 1.046 176.760 175.800 -0.144 0.000 1.096 319 F CA -0.386 57.572 58.000 -0.070 0.000 0.953 319 F CB 1.603 40.558 39.000 -0.075 0.000 1.345 319 F HN -0.024 nan 8.300 nan 0.000 0.468 320 A N 0.639 123.493 122.820 0.057 0.000 2.016 320 A HA 0.226 4.546 4.320 -0.000 0.000 0.217 320 A C 1.934 179.352 177.584 -0.276 0.000 1.162 320 A CA 1.566 53.488 52.037 -0.192 0.000 0.662 320 A CB -0.897 18.109 19.000 0.010 0.000 0.812 320 A HN 0.799 nan 8.150 nan 0.000 0.450 321 A N 0.184 122.948 122.820 -0.092 0.000 1.970 321 A HA -0.022 4.298 4.320 -0.000 0.000 0.216 321 A C 2.109 179.578 177.584 -0.192 0.000 1.170 321 A CA 1.579 53.545 52.037 -0.118 0.000 0.645 321 A CB -0.371 18.596 19.000 -0.056 0.000 0.816 321 A HN 0.641 nan 8.150 nan 0.000 0.447 322 Q N -0.130 119.582 119.800 -0.148 0.000 2.137 322 Q HA 0.255 4.595 4.340 -0.000 0.000 0.198 322 Q C 1.861 177.711 176.000 -0.249 0.000 0.960 322 Q CA 1.778 57.476 55.803 -0.176 0.000 0.847 322 Q CB -0.841 27.863 28.738 -0.058 0.000 0.915 322 Q HN 0.378 nan 8.270 nan 0.000 0.448 323 A N 0.615 123.265 122.820 -0.282 0.000 1.873 323 A HA -0.116 4.204 4.320 -0.000 0.000 0.215 323 A C 2.343 179.699 177.584 -0.380 0.000 1.186 323 A CA 1.246 53.089 52.037 -0.323 0.000 0.616 323 A CB -1.189 17.524 19.000 -0.478 0.000 0.823 323 A HN 0.595 nan 8.150 nan 0.000 0.442 324 C N -0.845 118.130 119.300 -0.543 0.000 2.403 324 C HA 0.008 4.467 4.460 -0.000 0.000 0.282 324 C C 3.173 177.980 174.990 -0.306 0.000 1.297 324 C CA 0.950 59.768 59.018 -0.334 0.000 1.785 324 C CB -1.327 26.254 27.740 -0.264 0.000 1.963 324 C HN 0.675 nan 8.230 nan 0.000 0.507 325 A N -0.488 122.038 122.820 -0.490 0.000 2.021 325 A HA 0.071 4.391 4.320 -0.000 0.000 0.216 325 A C 2.157 179.226 177.584 -0.858 0.000 1.163 325 A CA 1.255 52.733 52.037 -0.931 0.000 0.676 325 A CB -0.328 17.797 19.000 -1.459 0.000 0.818 325 A HN 0.357 nan 8.150 nan 0.000 0.453 326 V N 0.915 120.535 119.914 -0.491 0.000 2.488 326 V HA -0.167 3.952 4.120 -0.000 0.000 0.246 326 V C 2.062 177.990 176.094 -0.276 0.000 1.046 326 V CA 1.809 63.914 62.300 -0.325 0.000 1.053 326 V CB -0.890 30.862 31.823 -0.118 0.000 0.679 326 V HN 0.490 nan 8.190 nan 0.000 0.458 327 N N 0.459 119.097 118.700 -0.103 0.000 2.223 327 N HA -0.160 4.579 4.740 -0.000 0.000 0.185 327 N C 1.776 177.213 175.510 -0.121 0.000 1.016 327 N CA 1.242 54.302 53.050 0.017 0.000 0.863 327 N CB -0.250 38.354 38.487 0.196 0.000 0.983 327 N HN 0.477 nan 8.380 nan 0.000 0.429 328 K N 0.571 120.865 120.400 -0.178 0.000 2.031 328 K HA -0.074 4.245 4.320 -0.000 0.000 0.205 328 K C 1.452 178.004 176.600 -0.080 0.000 1.049 328 K CA 1.353 57.579 56.287 -0.102 0.000 0.939 328 K CB -0.061 32.390 32.500 -0.082 0.000 0.717 328 K HN -0.002 nan 8.250 nan 0.000 0.438 329 D N -0.535 119.758 120.400 -0.177 0.000 2.183 329 D HA -0.007 4.633 4.640 -0.000 0.000 0.205 329 D C 1.668 177.865 176.300 -0.172 0.000 0.962 329 D CA 0.751 54.721 54.000 -0.051 0.000 0.849 329 D CB 0.267 41.069 40.800 0.005 0.000 0.978 329 D HN 0.138 nan 8.370 nan 0.000 0.488 330 L N -1.094 119.892 121.223 -0.395 0.000 2.209 330 L HA 0.219 4.558 4.340 -0.000 0.000 0.207 330 L C 1.861 178.480 176.870 -0.418 0.000 1.094 330 L CA 0.725 55.231 54.840 -0.557 0.000 0.790 330 L CB -0.257 41.083 42.059 -1.198 0.000 0.932 330 L HN 0.278 nan 8.230 nan 0.000 0.447 331 G N -0.375 108.213 108.800 -0.354 0.000 2.159 331 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.256 331 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.256 331 G C -0.081 174.832 174.900 0.023 0.000 0.977 331 G CA 0.141 45.172 45.100 -0.116 0.000 0.652 331 G HN 0.365 nan 8.290 nan 0.000 0.531 332 W N 0.905 122.224 121.300 0.032 0.000 2.158 332 W HA 0.608 5.267 4.660 -0.000 0.000 0.339 332 W C 0.080 176.617 176.519 0.030 0.000 1.294 332 W CA -2.299 55.065 57.345 0.032 0.000 1.231 332 W CB 0.302 29.785 29.460 0.038 0.000 1.143 332 W HN 0.096 nan 8.180 nan 0.000 0.571 333 D N 3.844 124.418 120.400 0.291 0.000 2.502 333 D HA -0.044 4.596 4.640 -0.000 0.000 0.249 333 D C -1.128 175.261 176.300 0.147 0.000 1.188 333 D CA -0.984 53.114 54.000 0.163 0.000 0.890 333 D CB 1.147 41.999 40.800 0.087 0.000 1.140 333 D HN 0.124 nan 8.370 nan 0.000 0.505 334 P HA -0.160 nan 4.420 nan 0.000 0.219 334 P C 1.443 178.762 177.300 0.031 0.000 1.146 334 P CA 0.983 64.155 63.100 0.120 0.000 0.808 334 P CB 0.001 31.775 31.700 0.124 0.000 0.779 335 S N 0.572 116.283 115.700 0.017 0.000 2.400 335 S HA -0.172 4.297 4.470 -0.000 0.000 0.232 335 S C 1.731 176.306 174.600 -0.042 0.000 1.025 335 S CA 1.396 59.587 58.200 -0.015 0.000 0.993 335 S CB -1.575 61.620 63.200 -0.008 0.000 0.808 335 S HN 0.370 nan 8.310 nan 0.000 0.478 336 I N -0.632 119.903 120.570 -0.058 0.000 3.875 336 I HA 0.438 4.608 4.170 -0.000 0.000 0.329 336 I C -0.641 175.382 176.117 -0.157 0.000 1.295 336 I CA -0.516 60.726 61.300 -0.097 0.000 1.129 336 I CB 0.314 38.256 38.000 -0.097 0.000 1.008 336 I HN 0.003 nan 8.210 nan 0.000 0.413 337 V N 2.706 122.530 119.914 -0.150 0.000 2.370 337 V HA 0.339 4.459 4.120 -0.000 0.000 0.283 337 V C -0.161 175.880 176.094 -0.089 0.000 1.023 337 V CA -0.634 61.557 62.300 -0.183 0.000 0.857 337 V CB 0.502 32.217 31.823 -0.180 0.000 0.985 337 V HN 0.528 nan 8.190 nan 0.000 0.443 338 N N 2.017 120.672 118.700 -0.074 0.000 2.714 338 N HA -0.160 4.580 4.740 -0.000 0.000 0.253 338 N C 0.925 176.407 175.510 -0.047 0.000 1.024 338 N CA 1.022 54.054 53.050 -0.031 0.000 0.726 338 N CB -0.983 37.502 38.487 -0.004 0.000 0.908 338 N HN 0.882 nan 8.380 nan 0.000 0.542 339 V N -3.014 116.867 119.914 -0.055 0.000 2.594 339 V HA -0.108 4.012 4.120 -0.000 0.000 0.253 339 V C 1.163 177.215 176.094 -0.070 0.000 1.069 339 V CA 1.583 63.843 62.300 -0.067 0.000 1.082 339 V CB -0.013 31.768 31.823 -0.070 0.000 0.680 339 V HN 0.340 nan 8.190 nan 0.000 0.469 340 N N 1.646 120.314 118.700 -0.053 0.000 2.451 340 N HA 0.463 5.203 4.740 -0.000 0.000 0.264 340 N C 0.785 176.353 175.510 0.097 0.000 1.167 340 N CA 0.891 53.901 53.050 -0.067 0.000 0.898 340 N CB 0.397 38.743 38.487 -0.235 0.000 1.176 340 N HN 0.858 nan 8.380 nan 0.000 0.507 341 G N -0.936 107.883 108.800 0.032 0.000 2.681 341 G HA2 0.099 4.059 3.960 -0.000 0.000 0.220 341 G HA3 0.099 4.059 3.960 -0.000 0.000 0.220 341 G C -0.152 174.778 174.900 0.050 0.000 1.353 341 G CA -0.516 44.603 45.100 0.032 0.000 0.872 341 G HN 0.623 nan 8.290 nan 0.000 0.557 342 G N -3.213 105.614 108.800 0.045 0.000 2.749 342 G HA2 0.780 4.740 3.960 -0.000 0.000 0.300 342 G HA3 0.780 4.740 3.960 -0.000 0.000 0.300 342 G C 0.936 175.877 174.900 0.068 0.000 1.352 342 G CA 1.090 46.230 45.100 0.067 0.000 0.789 342 G HN 2.057 nan 8.290 nan 0.000 0.509 343 A N -0.701 122.154 122.820 0.058 0.000 2.024 343 A HA 0.037 4.357 4.320 -0.000 0.000 0.220 343 A C 2.302 179.930 177.584 0.073 0.000 1.164 343 A CA 1.677 53.738 52.037 0.040 0.000 0.643 343 A CB -0.631 18.347 19.000 -0.037 0.000 0.806 343 A HN 0.556 nan 8.150 nan 0.000 0.451 344 I N -0.407 120.213 120.570 0.083 0.000 2.151 344 I HA -0.342 3.828 4.170 -0.000 0.000 0.243 344 I C 2.934 179.142 176.117 0.152 0.000 1.080 344 I CA 1.368 62.737 61.300 0.114 0.000 1.339 344 I CB -0.339 37.740 38.000 0.132 0.000 1.039 344 I HN 0.385 nan 8.210 nan 0.000 0.409 345 A N 0.790 123.669 122.820 0.098 0.000 1.835 345 A HA -0.082 4.238 4.320 -0.000 0.000 0.213 345 A C 2.257 179.935 177.584 0.157 0.000 1.210 345 A CA 1.212 53.290 52.037 0.069 0.000 0.605 345 A CB -0.905 18.108 19.000 0.023 0.000 0.860 345 A HN 0.285 nan 8.150 nan 0.000 0.447 346 I N -0.750 119.882 120.570 0.103 0.000 2.208 346 I HA 0.026 4.195 4.170 -0.000 0.000 0.245 346 I C 1.360 177.551 176.117 0.123 0.000 1.097 346 I CA 1.407 62.738 61.300 0.052 0.000 1.363 346 I CB -0.453 37.529 38.000 -0.030 0.000 1.051 346 I HN 0.637 nan 8.210 nan 0.000 0.413 347 G N -0.782 108.092 108.800 0.123 0.000 2.515 347 G HA2 -0.120 3.839 3.960 -0.000 0.000 0.686 347 G HA3 -0.120 3.839 3.960 -0.000 0.000 0.686 347 G C -1.073 173.831 174.900 0.007 0.000 1.274 347 G CA -0.719 44.340 45.100 -0.068 0.000 0.874 347 G HN 0.313 nan 8.290 nan 0.000 0.631 348 H N 1.418 120.382 119.070 -0.176 0.000 2.448 348 H HA 0.543 5.099 4.556 -0.000 0.000 0.237 348 H C -2.296 172.969 175.328 -0.106 0.000 1.391 348 H CA -2.044 53.934 56.048 -0.117 0.000 1.477 348 H CB 1.319 31.005 29.762 -0.126 0.000 1.520 348 H HN 0.401 nan 8.280 nan 0.000 0.502 349 P HA 0.063 nan 4.420 nan 0.000 0.268 349 P C 1.293 178.437 177.300 -0.261 0.000 1.541 349 P CA 0.000 62.995 63.100 -0.176 0.000 1.093 349 P CB 0.361 32.010 31.700 -0.085 0.000 1.551 350 I N 2.670 122.991 120.570 -0.415 0.000 2.345 350 I HA -0.357 3.813 4.170 -0.000 0.000 0.228 350 I C 2.462 178.459 176.117 -0.200 0.000 0.960 350 I CA 2.452 63.486 61.300 -0.443 0.000 1.262 350 I CB -1.354 36.480 38.000 -0.278 0.000 0.969 350 I HN 0.328 nan 8.210 nan 0.000 0.385 351 G N -0.667 108.058 108.800 -0.126 0.000 2.534 351 G HA2 0.021 3.981 3.960 -0.000 0.000 0.217 351 G HA3 0.021 3.981 3.960 -0.000 0.000 0.217 351 G C 1.560 176.420 174.900 -0.066 0.000 1.128 351 G CA 0.699 45.754 45.100 -0.075 0.000 0.784 351 G HN 0.586 nan 8.290 nan 0.000 0.542 352 A N -0.069 122.706 122.820 -0.076 0.000 2.195 352 A HA 0.378 4.698 4.320 -0.000 0.000 0.210 352 A C 2.433 180.003 177.584 -0.023 0.000 1.165 352 A CA 1.313 53.316 52.037 -0.057 0.000 0.806 352 A CB -0.177 18.781 19.000 -0.070 0.000 0.847 352 A HN 0.227 nan 8.150 nan 0.000 0.482 353 S N 0.012 115.708 115.700 -0.007 0.000 2.359 353 S HA -0.102 4.367 4.470 -0.000 0.000 0.224 353 S C 2.075 176.718 174.600 0.072 0.000 1.035 353 S CA 1.496 59.738 58.200 0.071 0.000 1.018 353 S CB -0.444 62.885 63.200 0.216 0.000 0.876 353 S HN 0.742 nan 8.310 nan 0.000 0.448 354 G N 0.727 109.563 108.800 0.059 0.000 2.442 354 G HA2 -0.089 3.870 3.960 -0.000 0.000 0.219 354 G HA3 -0.089 3.870 3.960 -0.000 0.000 0.219 354 G C 1.499 176.419 174.900 0.033 0.000 1.141 354 G CA 1.001 46.132 45.100 0.052 0.000 0.763 354 G HN 0.592 nan 8.290 nan 0.000 0.554 355 A N 0.265 123.093 122.820 0.013 0.000 1.929 355 A HA 0.108 4.428 4.320 -0.000 0.000 0.216 355 A C 2.379 179.982 177.584 0.032 0.000 1.176 355 A CA 1.476 53.519 52.037 0.010 0.000 0.628 355 A CB -0.377 18.614 19.000 -0.016 0.000 0.816 355 A HN 0.223 nan 8.150 nan 0.000 0.444 356 R N 0.810 121.328 120.500 0.029 0.000 2.097 356 R HA -0.186 4.154 4.340 -0.000 0.000 0.236 356 R C 2.113 178.452 176.300 0.065 0.000 1.135 356 R CA 2.282 58.404 56.100 0.037 0.000 0.934 356 R CB -0.860 29.457 30.300 0.028 0.000 0.846 356 R HN 0.758 nan 8.270 nan 0.000 0.431 357 I N -0.951 119.659 120.570 0.067 0.000 2.493 357 I HA -0.180 3.990 4.170 -0.000 0.000 0.254 357 I C 2.248 178.413 176.117 0.080 0.000 1.160 357 I CA 1.064 62.410 61.300 0.077 0.000 1.445 357 I CB -0.435 37.606 38.000 0.068 0.000 1.086 357 I HN 0.054 nan 8.210 nan 0.000 0.433 358 L N 2.014 123.280 121.223 0.072 0.000 2.083 358 L HA -0.144 4.196 4.340 -0.000 0.000 0.209 358 L C 2.263 179.196 176.870 0.105 0.000 1.083 358 L CA 1.761 56.643 54.840 0.070 0.000 0.752 358 L CB -1.170 40.918 42.059 0.048 0.000 0.899 358 L HN 0.286 nan 8.230 nan 0.000 0.433 359 N N -1.102 117.682 118.700 0.141 0.000 2.058 359 N HA -0.167 4.573 4.740 -0.000 0.000 0.191 359 N C 1.572 177.280 175.510 0.330 0.000 1.037 359 N CA 2.095 55.300 53.050 0.258 0.000 0.848 359 N CB -0.088 38.516 38.487 0.195 0.000 1.021 359 N HN 0.419 nan 8.380 nan 0.000 0.422 360 T N 2.141 116.830 114.554 0.225 0.000 2.746 360 T HA -0.135 4.215 4.350 -0.000 0.000 0.267 360 T C 1.992 176.796 174.700 0.172 0.000 1.039 360 T CA 0.625 62.861 62.100 0.228 0.000 1.142 360 T CB -0.331 68.670 68.868 0.221 0.000 0.866 360 T HN 0.120 nan 8.240 nan 0.000 0.444 361 L N 0.798 122.094 121.223 0.120 0.000 2.012 361 L HA 0.012 4.351 4.340 -0.000 0.000 0.210 361 L C 2.133 179.037 176.870 0.056 0.000 1.073 361 L CA 1.663 56.543 54.840 0.067 0.000 0.748 361 L CB -0.589 41.497 42.059 0.046 0.000 0.891 361 L HN 0.231 nan 8.230 nan 0.000 0.431 362 L N -2.001 119.257 121.223 0.058 0.000 2.109 362 L HA -0.146 4.194 4.340 -0.000 0.000 0.207 362 L C 2.251 179.049 176.870 -0.120 0.000 1.086 362 L CA 1.062 55.868 54.840 -0.055 0.000 0.760 362 L CB -0.455 41.523 42.059 -0.135 0.000 0.910 362 L HN 0.182 nan 8.230 nan 0.000 0.437 363 F N -0.126 119.837 119.950 0.021 0.000 2.367 363 F HA -0.120 4.407 4.527 -0.000 0.000 0.298 363 F C 2.555 178.352 175.800 -0.005 0.000 1.094 363 F CA 0.868 58.877 58.000 0.015 0.000 1.409 363 F CB 0.040 39.060 39.000 0.033 0.000 1.064 363 F HN 0.031 nan 8.300 nan 0.000 0.528 364 E N 0.219 120.502 120.200 0.138 0.000 2.158 364 E HA -0.122 4.228 4.350 -0.000 0.000 0.191 364 E C 2.140 178.745 176.600 0.009 0.000 0.982 364 E CA 1.038 57.467 56.400 0.048 0.000 0.823 364 E CB -0.214 29.499 29.700 0.021 0.000 0.766 364 E HN 0.302 nan 8.360 nan 0.000 0.468 365 M N 0.007 119.607 119.600 -0.000 0.000 2.159 365 M HA -0.148 4.332 4.480 -0.000 0.000 0.263 365 M C 2.263 178.545 176.300 -0.029 0.000 1.063 365 M CA 1.457 56.745 55.300 -0.021 0.000 1.110 365 M CB -0.086 32.499 32.600 -0.025 0.000 1.374 365 M HN 0.006 nan 8.290 nan 0.000 0.411 366 K N 0.061 120.438 120.400 -0.038 0.000 2.062 366 K HA -0.169 4.151 4.320 -0.000 0.000 0.205 366 K C 2.073 178.665 176.600 -0.013 0.000 1.051 366 K CA 1.145 57.408 56.287 -0.040 0.000 0.941 366 K CB 0.010 32.466 32.500 -0.074 0.000 0.719 366 K HN 0.155 nan 8.250 nan 0.000 0.440 367 R N 1.076 121.580 120.500 0.006 0.000 2.088 367 R HA -0.163 4.176 4.340 -0.000 0.000 0.232 367 R C 2.404 178.697 176.300 -0.011 0.000 1.136 367 R CA 2.233 58.337 56.100 0.005 0.000 0.926 367 R CB -0.207 30.098 30.300 0.008 0.000 0.837 367 R HN 0.242 nan 8.270 nan 0.000 0.429 368 R N -0.808 119.681 120.500 -0.018 0.000 2.275 368 R HA 0.106 4.446 4.340 -0.000 0.000 0.199 368 R C 0.764 177.048 176.300 -0.026 0.000 0.989 368 R CA 0.962 57.047 56.100 -0.025 0.000 1.016 368 R CB 0.115 30.396 30.300 -0.032 0.000 0.918 368 R HN 0.402 nan 8.270 nan 0.000 0.473 369 G N 0.279 109.064 108.800 -0.025 0.000 2.149 369 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.235 369 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.235 369 G C 0.049 174.930 174.900 -0.033 0.000 1.018 369 G CA 0.001 45.085 45.100 -0.027 0.000 0.728 369 G HN 0.688 nan 8.290 nan 0.000 0.508 370 A N -0.641 122.157 122.820 -0.036 0.000 2.331 370 A HA 0.810 5.130 4.320 -0.000 0.000 0.283 370 A C 1.215 178.772 177.584 -0.045 0.000 1.142 370 A CA 0.409 52.419 52.037 -0.045 0.000 0.812 370 A CB 0.509 19.481 19.000 -0.045 0.000 1.074 370 A HN 0.497 nan 8.150 nan 0.000 0.497 371 R N 1.555 122.018 120.500 -0.061 0.000 2.052 371 R HA 0.054 4.394 4.340 -0.000 0.000 0.224 371 R C -0.102 176.163 176.300 -0.057 0.000 1.149 371 R CA 0.976 57.039 56.100 -0.060 0.000 0.962 371 R CB -0.200 30.050 30.300 -0.083 0.000 0.856 371 R HN 0.624 nan 8.270 nan 0.000 0.433 372 K N 1.257 121.577 120.400 -0.134 0.000 2.253 372 K HA 0.390 4.710 4.320 -0.000 0.000 0.277 372 K C -0.354 176.243 176.600 -0.006 0.000 1.053 372 K CA -0.391 55.799 56.287 -0.162 0.000 0.892 372 K CB 1.911 34.004 32.500 -0.678 0.000 1.102 372 K HN 0.210 nan 8.250 nan 0.000 0.469 373 G N 2.267 111.153 108.800 0.142 0.000 2.489 373 G HA2 0.707 4.667 3.960 -0.000 0.000 0.327 373 G HA3 0.707 4.667 3.960 -0.000 0.000 0.327 373 G C -1.588 173.426 174.900 0.191 0.000 1.189 373 G CA -0.701 44.465 45.100 0.110 0.000 0.962 373 G HN 0.498 nan 8.290 nan 0.000 0.486 374 L N 0.367 121.645 121.223 0.091 0.000 2.464 374 L HA 0.792 5.132 4.340 -0.000 0.000 0.266 374 L C -0.318 176.570 176.870 0.028 0.000 0.965 374 L CA -0.733 54.164 54.840 0.095 0.000 0.833 374 L CB 1.981 44.118 42.059 0.131 0.000 1.296 374 L HN 0.761 nan 8.230 nan 0.000 0.405 375 A N 2.854 125.712 122.820 0.064 0.000 2.330 375 A HA 0.846 5.166 4.320 -0.000 0.000 0.327 375 A C -0.602 177.038 177.584 0.094 0.000 1.155 375 A CA -0.383 51.689 52.037 0.058 0.000 0.803 375 A CB 1.797 20.833 19.000 0.060 0.000 1.208 375 A HN 0.640 nan 8.150 nan 0.000 0.477 376 T N 1.372 115.986 114.554 0.100 0.000 2.942 376 T HA 0.602 4.952 4.350 -0.000 0.000 0.327 376 T C -1.744 173.026 174.700 0.116 0.000 1.360 376 T CA -0.325 61.853 62.100 0.130 0.000 1.055 376 T CB 0.507 69.485 68.868 0.183 0.000 1.261 376 T HN 0.592 nan 8.240 nan 0.000 0.485 377 L N 2.964 124.254 121.223 0.112 0.000 2.371 377 L HA 0.746 5.086 4.340 -0.000 0.000 0.262 377 L C 0.375 177.303 176.870 0.095 0.000 1.006 377 L CA -0.920 53.979 54.840 0.098 0.000 0.818 377 L CB 1.727 43.849 42.059 0.104 0.000 1.354 377 L HN 0.938 nan 8.230 nan 0.000 0.415 378 C N 0.350 119.699 119.300 0.082 0.000 2.459 378 C HA 0.854 5.313 4.460 -0.000 0.000 0.374 378 C C 0.026 175.076 174.990 0.100 0.000 1.241 378 C CA -0.931 58.135 59.018 0.080 0.000 2.352 378 C CB -0.155 27.623 27.740 0.063 0.000 2.490 378 C HN 0.638 nan 8.230 nan 0.000 0.583 379 I N 1.672 122.300 120.570 0.096 0.000 2.545 379 I HA 0.542 4.712 4.170 -0.000 0.000 0.292 379 I C 1.033 177.209 176.117 0.100 0.000 1.040 379 I CA -0.214 61.147 61.300 0.103 0.000 1.068 379 I CB 1.732 39.789 38.000 0.095 0.000 1.251 379 I HN 1.051 nan 8.210 nan 0.000 0.424 380 G N 2.602 111.465 108.800 0.105 0.000 2.559 380 G HA2 0.372 4.331 3.960 -0.000 0.000 0.235 380 G HA3 0.372 4.331 3.960 -0.000 0.000 0.235 380 G C 0.985 175.958 174.900 0.122 0.000 1.266 380 G CA 0.513 45.675 45.100 0.104 0.000 0.847 380 G HN 1.231 nan 8.290 nan 0.000 0.583 381 G N -0.519 108.375 108.800 0.157 0.000 2.234 381 G HA2 0.245 4.205 3.960 -0.000 0.000 0.260 381 G HA3 0.245 4.205 3.960 -0.000 0.000 0.260 381 G C 1.199 176.152 174.900 0.089 0.000 0.987 381 G CA 0.961 46.186 45.100 0.207 0.000 0.625 381 G HN 2.810 nan 8.290 nan 0.000 0.532 382 G N -0.953 107.895 108.800 0.079 0.000 2.970 382 G HA2 0.242 4.201 3.960 -0.000 0.000 0.249 382 G HA3 0.242 4.201 3.960 -0.000 0.000 0.249 382 G C -0.265 174.662 174.900 0.045 0.000 1.113 382 G CA 0.593 45.722 45.100 0.049 0.000 1.119 382 G HN 1.259 nan 8.290 nan 0.000 0.552 383 M N -0.460 119.177 119.600 0.062 0.000 2.664 383 M HA 0.747 5.227 4.480 -0.000 0.000 0.279 383 M C 0.325 176.667 176.300 0.071 0.000 1.275 383 M CA -0.427 54.910 55.300 0.062 0.000 0.829 383 M CB 2.402 35.045 32.600 0.071 0.000 1.727 383 M HN 0.698 nan 8.290 nan 0.000 0.459 384 G N 0.198 109.041 108.800 0.072 0.000 2.524 384 G HA2 0.722 4.682 3.960 -0.000 0.000 0.310 384 G HA3 0.722 4.682 3.960 -0.000 0.000 0.310 384 G C -2.119 172.845 174.900 0.107 0.000 1.279 384 G CA -0.688 44.462 45.100 0.083 0.000 0.974 384 G HN 0.580 nan 8.290 nan 0.000 0.484 385 V N 0.230 120.221 119.914 0.127 0.000 2.876 385 V HA 0.939 5.058 4.120 -0.000 0.000 0.312 385 V C -0.607 175.585 176.094 0.165 0.000 1.085 385 V CA -0.155 62.248 62.300 0.171 0.000 0.945 385 V CB 1.784 33.718 31.823 0.186 0.000 1.017 385 V HN 1.705 nan 8.190 nan 0.000 0.428 386 A N 6.642 129.579 122.820 0.196 0.000 2.574 386 A HA 0.874 5.194 4.320 -0.000 0.000 0.297 386 A C -1.200 176.506 177.584 0.204 0.000 1.062 386 A CA -0.541 51.599 52.037 0.173 0.000 0.686 386 A CB 1.993 21.082 19.000 0.149 0.000 1.285 386 A HN 1.278 nan 8.150 nan 0.000 0.403 387 M N 1.807 121.504 119.600 0.162 0.000 2.326 387 M HA 0.517 4.997 4.480 -0.000 0.000 0.292 387 M C -1.713 174.641 176.300 0.089 0.000 1.081 387 M CA -0.296 55.096 55.300 0.153 0.000 0.919 387 M CB 1.501 34.178 32.600 0.129 0.000 1.634 387 M HN 0.715 nan 8.290 nan 0.000 0.451 388 C N 5.576 124.886 119.300 0.017 0.000 2.347 388 C HA 0.608 5.068 4.460 -0.000 0.000 0.353 388 C C -0.019 174.984 174.990 0.021 0.000 1.273 388 C CA -0.853 58.136 59.018 -0.047 0.000 1.861 388 C CB -0.375 27.084 27.740 -0.468 0.000 2.420 388 C HN 0.590 nan 8.230 nan 0.000 0.542 389 I N 2.856 123.531 120.570 0.175 0.000 2.525 389 I HA 0.506 4.676 4.170 -0.000 0.000 0.301 389 I C 0.056 176.370 176.117 0.328 0.000 0.992 389 I CA -0.353 61.055 61.300 0.180 0.000 1.162 389 I CB 1.406 39.473 38.000 0.112 0.000 1.332 389 I HN 0.717 nan 8.210 nan 0.000 0.458 390 E N 3.205 123.548 120.200 0.239 0.000 2.283 390 E HA 0.257 4.607 4.350 -0.000 0.000 0.258 390 E C -0.531 176.126 176.600 0.095 0.000 0.893 390 E CA -0.375 56.149 56.400 0.207 0.000 0.798 390 E CB 1.416 31.287 29.700 0.286 0.000 1.242 390 E HN 0.677 nan 8.360 nan 0.000 0.414 391 S N 4.785 120.514 115.700 0.047 0.000 2.558 391 S HA 0.099 4.569 4.470 -0.000 0.000 0.293 391 S C 0.199 174.808 174.600 0.015 0.000 1.292 391 S CA -0.141 58.066 58.200 0.011 0.000 1.063 391 S CB 0.222 63.415 63.200 -0.012 0.000 0.831 391 S HN 0.461 nan 8.310 nan 0.000 0.499 392 L N 0.000 121.227 121.223 0.007 0.000 2.949 392 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 392 L CA 0.000 54.844 54.840 0.006 0.000 0.813 392 L CB 0.000 42.065 42.059 0.010 0.000 0.961 392 L HN 0.000 nan 8.230 nan 0.000 0.502