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 1ou6_1_B DATA FIRST_RESID 1 DATA SEQUENCE STPSIVIASA ARTAVGSFNG AFANTPAHEL GATVISAVLE RAGVAAGEVN DATA SEQUENCE EVILGQVLPA GEGQNPARQA AMKAGVPQEA TAWGMNQLXG 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 0.000 174.609 174.600 0.015 0.000 1.055 1 S CA 0.000 58.208 58.200 0.014 0.000 1.107 1 S CB 0.000 63.207 63.200 0.012 0.000 0.593 2 T N 4.727 119.290 114.554 0.015 0.000 2.814 2 T HA 0.444 4.811 4.350 0.028 0.000 0.297 2 T C -2.339 172.372 174.700 0.018 0.000 0.956 2 T CA -0.237 61.873 62.100 0.017 0.000 1.123 2 T CB 0.577 69.454 68.868 0.015 0.000 0.902 2 T HN 0.362 nan 8.240 nan 0.000 0.528 3 P HA 0.134 nan 4.420 nan 0.000 0.265 3 P C -0.766 176.546 177.300 0.020 0.000 1.187 3 P CA -0.117 62.994 63.100 0.020 0.000 0.766 3 P CB 0.431 32.144 31.700 0.022 0.000 0.820 4 S N 2.207 117.918 115.700 0.018 0.000 2.530 4 S HA 0.574 5.061 4.470 0.028 0.000 0.322 4 S C -0.677 173.932 174.600 0.015 0.000 1.085 4 S CA -0.638 57.574 58.200 0.019 0.000 1.096 4 S CB -0.237 62.975 63.200 0.020 0.000 0.988 4 S HN 0.182 nan 8.310 nan 0.000 0.466 5 I N 5.244 125.822 120.570 0.013 0.000 2.441 5 I HA 0.482 4.669 4.170 0.028 0.000 0.295 5 I C -0.026 176.093 176.117 0.003 0.000 0.994 5 I CA -0.579 60.725 61.300 0.006 0.000 1.144 5 I CB 1.998 39.998 38.000 0.000 0.000 1.314 5 I HN 0.540 nan 8.210 nan 0.000 0.445 6 V N 4.216 124.129 119.914 -0.001 0.000 2.994 6 V HA 0.638 4.775 4.120 0.028 0.000 0.318 6 V C -0.218 175.867 176.094 -0.016 0.000 1.085 6 V CA -0.789 61.508 62.300 -0.005 0.000 0.998 6 V CB 1.905 33.726 31.823 -0.003 0.000 1.063 6 V HN 0.487 nan 8.190 nan 0.000 0.447 7 I N 2.725 123.281 120.570 -0.024 0.000 2.287 7 I HA 0.447 4.634 4.170 0.028 0.000 0.290 7 I C 1.383 177.476 176.117 -0.040 0.000 1.069 7 I CA -0.162 61.116 61.300 -0.036 0.000 1.237 7 I CB 1.314 39.284 38.000 -0.049 0.000 1.418 7 I HN 0.894 nan 8.210 nan 0.000 0.481 8 A N 4.860 127.664 122.820 -0.027 0.000 1.929 8 A HA 0.017 4.354 4.320 0.028 0.000 0.216 8 A C 0.996 178.567 177.584 -0.022 0.000 1.176 8 A CA 1.352 53.377 52.037 -0.020 0.000 0.628 8 A CB -0.075 18.921 19.000 -0.007 0.000 0.816 8 A HN 0.717 nan 8.150 nan 0.000 0.444 9 S N -3.708 111.981 115.700 -0.019 0.000 2.587 9 S HA 0.753 5.240 4.470 0.028 0.000 0.269 9 S C -0.752 173.860 174.600 0.021 0.000 1.154 9 S CA -0.145 58.060 58.200 0.009 0.000 0.824 9 S CB 1.123 64.351 63.200 0.047 0.000 1.118 9 S HN 1.713 nan 8.310 nan 0.000 0.462 10 A N 0.111 122.993 122.820 0.104 0.000 2.606 10 A HA 1.049 5.386 4.320 0.028 0.000 0.293 10 A C -0.728 177.034 177.584 0.296 0.000 1.082 10 A CA -0.455 51.677 52.037 0.158 0.000 0.685 10 A CB 0.919 19.986 19.000 0.112 0.000 1.284 10 A HN 2.438 nan 8.150 nan 0.000 0.408 11 A N 0.427 123.366 122.820 0.198 0.000 2.608 11 A HA 0.917 5.254 4.320 0.028 0.000 0.292 11 A C -0.822 176.815 177.584 0.087 0.000 1.066 11 A CA -0.152 51.970 52.037 0.141 0.000 0.676 11 A CB 1.273 20.326 19.000 0.088 0.000 1.277 11 A HN 2.073 nan 8.150 nan 0.000 0.413 12 R N -0.403 120.129 120.500 0.054 0.000 2.668 12 R HA 0.723 5.080 4.340 0.028 0.000 0.272 12 R C -0.257 176.058 176.300 0.025 0.000 1.019 12 R CA 0.030 56.148 56.100 0.030 0.000 0.894 12 R CB 1.104 31.423 30.300 0.032 0.000 1.228 12 R HN 1.053 nan 8.270 nan 0.000 0.460 13 T N 0.032 114.593 114.554 0.011 0.000 2.802 13 T HA 0.429 4.796 4.350 0.028 0.000 0.305 13 T C 0.908 175.658 174.700 0.082 0.000 1.053 13 T CA -0.192 61.938 62.100 0.051 0.000 1.058 13 T CB 0.717 69.556 68.868 -0.048 0.000 0.988 13 T HN 0.820 nan 8.240 nan 0.000 0.539 14 A N 1.403 124.312 122.820 0.150 0.000 2.586 14 A HA 0.410 4.747 4.320 0.028 0.000 0.231 14 A C 0.417 178.112 177.584 0.185 0.000 1.055 14 A CA -0.534 51.578 52.037 0.124 0.000 0.756 14 A CB -0.328 18.752 19.000 0.133 0.000 0.988 14 A HN 0.893 nan 8.150 nan 0.000 0.509 15 V N 2.618 122.570 119.914 0.064 0.000 2.406 15 V HA 0.492 4.629 4.120 0.028 0.000 0.272 15 V C 1.160 177.262 176.094 0.014 0.000 1.043 15 V CA 0.193 62.537 62.300 0.074 0.000 0.915 15 V CB 0.881 32.706 31.823 0.004 0.000 0.988 15 V HN 1.131 nan 8.190 nan 0.000 0.466 16 G N 3.443 112.250 108.800 0.011 0.000 2.448 16 G HA2 0.461 4.438 3.960 0.028 0.000 0.285 16 G HA3 0.461 4.438 3.960 0.028 0.000 0.285 16 G C -0.034 174.821 174.900 -0.075 0.000 1.176 16 G CA -0.312 44.661 45.100 -0.211 0.000 0.852 16 G HN 0.651 nan 8.290 nan 0.000 0.530 17 S N -0.323 115.334 115.700 -0.071 0.000 2.617 17 S HA 0.331 4.818 4.470 0.028 0.000 0.269 17 S C -0.242 174.376 174.600 0.031 0.000 1.292 17 S CA -0.425 57.776 58.200 0.000 0.000 1.010 17 S CB 0.963 64.220 63.200 0.094 0.000 0.944 17 S HN 0.437 nan 8.310 nan 0.000 0.536 18 F N 3.332 123.214 119.950 -0.113 0.000 2.578 18 F HA 0.070 4.613 4.527 0.027 0.000 0.381 18 F C 1.045 176.817 175.800 -0.047 0.000 1.069 18 F CA -0.443 57.504 58.000 -0.087 0.000 1.231 18 F CB -0.554 38.389 39.000 -0.096 0.000 1.086 18 F HN 0.617 nan 8.300 nan 0.000 0.564 19 N N 2.992 121.371 118.700 -0.536 0.000 2.710 19 N HA -0.219 4.538 4.740 0.028 0.000 0.249 19 N C 0.413 175.816 175.510 -0.179 0.000 1.059 19 N CA 0.932 53.745 53.050 -0.396 0.000 0.720 19 N CB -1.286 36.895 38.487 -0.511 0.000 0.983 19 N HN 0.839 nan 8.380 nan 0.000 0.544 20 G N -0.226 108.501 108.800 -0.121 0.000 3.374 20 G HA2 0.546 4.523 3.960 0.028 0.000 0.200 20 G HA3 0.546 4.523 3.960 0.028 0.000 0.200 20 G C 1.084 175.907 174.900 -0.128 0.000 1.801 20 G CA 0.454 45.494 45.100 -0.100 0.000 0.842 20 G HN 0.297 nan 8.290 nan 0.000 0.688 21 A N -0.567 122.104 122.820 -0.247 0.000 1.972 21 A HA 0.188 4.526 4.320 0.028 0.000 0.219 21 A C 1.351 178.832 177.584 -0.172 0.000 1.169 21 A CA 1.267 53.108 52.037 -0.327 0.000 0.635 21 A CB -0.412 18.201 19.000 -0.646 0.000 0.810 21 A HN 0.333 nan 8.150 nan 0.000 0.446 22 F N -0.998 118.935 119.950 -0.028 0.000 2.772 22 F HA 0.516 5.062 4.527 0.033 0.000 0.302 22 F C 1.849 177.605 175.800 -0.072 0.000 1.136 22 F CA -0.868 57.098 58.000 -0.057 0.000 1.322 22 F CB -0.855 38.067 39.000 -0.130 0.000 0.967 22 F HN 0.197 nan 8.300 nan 0.000 0.513 23 A N 0.483 123.336 122.820 0.056 0.000 1.948 23 A HA -0.205 4.132 4.320 0.028 0.000 0.220 23 A C 1.786 179.357 177.584 -0.023 0.000 1.177 23 A CA 1.865 53.880 52.037 -0.036 0.000 0.636 23 A CB -0.350 18.603 19.000 -0.078 0.000 0.815 23 A HN 0.384 nan 8.150 nan 0.000 0.449 24 N N -0.395 118.319 118.700 0.022 0.000 2.338 24 N HA 0.089 4.846 4.740 0.028 0.000 0.251 24 N C -0.978 174.550 175.510 0.029 0.000 1.199 24 N CA 0.129 53.186 53.050 0.012 0.000 0.879 24 N CB 0.831 39.327 38.487 0.015 0.000 1.159 24 N HN 0.207 nan 8.380 nan 0.000 0.514 25 T N 2.518 117.091 114.554 0.031 0.000 2.770 25 T HA 0.326 4.693 4.350 0.028 0.000 0.297 25 T C -2.519 172.124 174.700 -0.094 0.000 0.997 25 T CA -1.340 60.759 62.100 -0.001 0.000 0.949 25 T CB 1.960 70.804 68.868 -0.040 0.000 0.941 25 T HN -0.035 nan 8.240 nan 0.000 0.457 26 P HA 0.129 nan 4.420 nan 0.000 0.266 26 P C 0.720 177.883 177.300 -0.227 0.000 1.195 26 P CA -0.125 62.835 63.100 -0.233 0.000 0.768 26 P CB 0.493 31.929 31.700 -0.440 0.000 0.838 27 A N 3.676 126.368 122.820 -0.213 0.000 1.903 27 A HA -0.276 4.061 4.320 0.028 0.000 0.219 27 A C 1.995 179.528 177.584 -0.086 0.000 1.191 27 A CA 2.208 54.147 52.037 -0.164 0.000 0.638 27 A CB -1.996 16.930 19.000 -0.122 0.000 0.823 27 A HN 0.851 nan 8.150 nan 0.000 0.451 28 H N -1.627 117.392 119.070 -0.085 0.000 2.460 28 H HA -0.106 4.467 4.556 0.028 0.000 0.297 28 H C 1.751 177.050 175.328 -0.048 0.000 1.103 28 H CA 1.234 57.246 56.048 -0.060 0.000 1.292 28 H CB -0.228 29.514 29.762 -0.034 0.000 1.376 28 H HN 0.628 nan 8.280 nan 0.000 0.531 29 E N 0.963 121.401 120.200 0.397 0.000 2.072 29 E HA -0.072 4.295 4.350 0.028 0.000 0.190 29 E C 2.504 179.169 176.600 0.108 0.000 0.982 29 E CA 0.922 57.475 56.400 0.255 0.000 0.803 29 E CB 0.133 30.020 29.700 0.311 0.000 0.755 29 E HN 0.499 nan 8.360 nan 0.000 0.453 30 L N 0.153 121.241 121.223 -0.225 0.000 2.046 30 L HA -0.103 4.255 4.340 0.028 0.000 0.208 30 L C 2.591 179.373 176.870 -0.146 0.000 1.077 30 L CA 1.215 55.791 54.840 -0.440 0.000 0.747 30 L CB -0.726 40.941 42.059 -0.653 0.000 0.896 30 L HN 0.227 nan 8.230 nan 0.000 0.432 31 G N -0.214 108.536 108.800 -0.083 0.000 2.418 31 G HA2 -0.259 3.718 3.960 0.028 0.000 0.217 31 G HA3 -0.259 3.718 3.960 0.028 0.000 0.217 31 G C 1.799 176.692 174.900 -0.011 0.000 1.158 31 G CA 0.850 45.925 45.100 -0.043 0.000 0.771 31 G HN 0.460 nan 8.290 nan 0.000 0.545 32 A N 0.133 122.960 122.820 0.012 0.000 1.908 32 A HA -0.051 4.286 4.320 0.028 0.000 0.218 32 A C 2.519 180.124 177.584 0.035 0.000 1.181 32 A CA 2.518 54.561 52.037 0.011 0.000 0.627 32 A CB -0.968 18.032 19.000 0.000 0.000 0.818 32 A HN 0.306 nan 8.150 nan 0.000 0.445 33 T N -0.189 114.419 114.554 0.090 0.000 2.777 33 T HA -0.116 4.251 4.350 0.028 0.000 0.266 33 T C 2.013 176.751 174.700 0.063 0.000 1.040 33 T CA 1.977 64.142 62.100 0.109 0.000 1.141 33 T CB -0.626 68.403 68.868 0.269 0.000 0.868 33 T HN 0.626 nan 8.240 nan 0.000 0.444 34 V N 0.054 119.992 119.914 0.039 0.000 2.515 34 V HA -0.038 4.099 4.120 0.028 0.000 0.250 34 V C 2.198 178.300 176.094 0.014 0.000 1.058 34 V CA 1.274 63.587 62.300 0.022 0.000 1.064 34 V CB -1.035 30.788 31.823 0.001 0.000 0.675 34 V HN 0.464 nan 8.190 nan 0.000 0.461 35 I N 1.133 121.705 120.570 0.003 0.000 2.179 35 I HA -0.186 4.001 4.170 0.028 0.000 0.242 35 I C 2.832 178.952 176.117 0.004 0.000 1.088 35 I CA 1.927 63.225 61.300 -0.004 0.000 1.357 35 I CB -0.539 37.452 38.000 -0.016 0.000 1.051 35 I HN 0.283 nan 8.210 nan 0.000 0.409 36 S N 0.707 116.412 115.700 0.008 0.000 2.383 36 S HA -0.170 4.317 4.470 0.028 0.000 0.229 36 S C 2.193 176.803 174.600 0.016 0.000 1.030 36 S CA 1.356 59.561 58.200 0.008 0.000 1.002 36 S CB -0.334 62.870 63.200 0.006 0.000 0.829 36 S HN 0.551 nan 8.310 nan 0.000 0.467 37 A N 1.271 124.106 122.820 0.025 0.000 1.897 37 A HA -0.018 4.320 4.320 0.028 0.000 0.215 37 A C 2.418 180.027 177.584 0.041 0.000 1.181 37 A CA 1.507 53.563 52.037 0.033 0.000 0.620 37 A CB -0.877 18.147 19.000 0.040 0.000 0.821 37 A HN 0.538 nan 8.150 nan 0.000 0.443 38 V N -1.952 117.985 119.914 0.038 0.000 2.667 38 V HA -0.111 4.026 4.120 0.028 0.000 0.252 38 V C 2.183 178.295 176.094 0.030 0.000 1.065 38 V CA 1.671 63.997 62.300 0.043 0.000 1.083 38 V CB -0.852 30.991 31.823 0.033 0.000 0.692 38 V HN 0.419 nan 8.190 nan 0.000 0.468 39 L N -0.059 121.175 121.223 0.020 0.000 1.988 39 L HA -0.088 4.269 4.340 0.028 0.000 0.207 39 L C 3.019 179.900 176.870 0.018 0.000 1.071 39 L CA 2.230 57.079 54.840 0.014 0.000 0.744 39 L CB -0.790 41.274 42.059 0.007 0.000 0.893 39 L HN 0.352 nan 8.230 nan 0.000 0.433 40 E N 0.861 121.072 120.200 0.020 0.000 2.070 40 E HA -0.264 4.103 4.350 0.028 0.000 0.197 40 E C 2.307 178.925 176.600 0.029 0.000 1.004 40 E CA 1.677 58.089 56.400 0.021 0.000 0.805 40 E CB 0.004 29.715 29.700 0.019 0.000 0.744 40 E HN 0.377 nan 8.360 nan 0.000 0.451 41 R N -0.337 120.188 120.500 0.042 0.000 2.120 41 R HA -0.053 4.304 4.340 0.028 0.000 0.234 41 R C 2.229 178.559 176.300 0.049 0.000 1.123 41 R CA 1.245 57.380 56.100 0.059 0.000 0.975 41 R CB -0.181 30.175 30.300 0.095 0.000 0.866 41 R HN 0.123 nan 8.270 nan 0.000 0.446 42 A N -0.281 122.561 122.820 0.036 0.000 2.178 42 A HA 0.241 4.578 4.320 0.028 0.000 0.211 42 A C 1.406 179.002 177.584 0.019 0.000 1.157 42 A CA 0.617 52.669 52.037 0.025 0.000 0.780 42 A CB 0.020 19.031 19.000 0.018 0.000 0.828 42 A HN 0.401 nan 8.150 nan 0.000 0.476 43 G N -1.021 107.790 108.800 0.019 0.000 2.160 43 G HA2 -0.179 3.798 3.960 0.028 0.000 0.251 43 G HA3 -0.179 3.798 3.960 0.028 0.000 0.251 43 G C 0.051 174.957 174.900 0.010 0.000 1.008 43 G CA 0.315 45.424 45.100 0.014 0.000 0.724 43 G HN 0.823 nan 8.290 nan 0.000 0.514 44 V N 0.435 120.355 119.914 0.010 0.000 2.427 44 V HA 0.786 4.923 4.120 0.028 0.000 0.286 44 V C 0.817 176.915 176.094 0.005 0.000 1.034 44 V CA -0.358 61.946 62.300 0.007 0.000 0.893 44 V CB 1.615 33.442 31.823 0.006 0.000 0.982 44 V HN 1.035 nan 8.190 nan 0.000 0.452 45 A N 3.528 126.350 122.820 0.004 0.000 2.354 45 A HA 0.686 5.023 4.320 0.028 0.000 0.269 45 A C 1.456 179.040 177.584 0.001 0.000 1.109 45 A CA 0.240 52.278 52.037 0.002 0.000 0.800 45 A CB 0.819 19.820 19.000 0.002 0.000 1.045 45 A HN 1.320 nan 8.150 nan 0.000 0.489 46 A N 2.348 125.168 122.820 -0.001 0.000 1.948 46 A HA -0.036 4.301 4.320 0.028 0.000 0.220 46 A C 2.168 179.751 177.584 -0.002 0.000 1.177 46 A CA 2.368 54.403 52.037 -0.003 0.000 0.636 46 A CB -1.218 17.779 19.000 -0.006 0.000 0.815 46 A HN 1.560 nan 8.150 nan 0.000 0.449 47 G N -0.717 108.083 108.800 -0.001 0.000 2.501 47 G HA2 -0.176 3.801 3.960 0.028 0.000 0.220 47 G HA3 -0.176 3.801 3.960 0.028 0.000 0.220 47 G C 1.257 176.158 174.900 0.002 0.000 1.114 47 G CA 0.948 46.048 45.100 0.000 0.000 0.757 47 G HN 0.733 nan 8.290 nan 0.000 0.559 48 E N -0.475 119.726 120.200 0.002 0.000 2.447 48 E HA 0.111 4.478 4.350 0.028 0.000 0.195 48 E C 0.257 176.859 176.600 0.004 0.000 1.028 48 E CA -0.370 56.032 56.400 0.003 0.000 0.876 48 E CB 0.604 30.305 29.700 0.003 0.000 0.885 48 E HN 0.197 nan 8.360 nan 0.000 0.500 49 V N 2.545 122.460 119.914 0.002 0.000 2.572 49 V HA -0.043 4.094 4.120 0.028 0.000 0.291 49 V C 0.836 176.934 176.094 0.008 0.000 1.039 49 V CA 0.397 62.698 62.300 0.002 0.000 1.055 49 V CB 0.980 32.801 31.823 -0.004 0.000 0.969 49 V HN 0.197 nan 8.190 nan 0.000 0.482 50 N N 2.939 121.647 118.700 0.012 0.000 2.251 50 N HA 0.053 4.810 4.740 0.028 0.000 0.181 50 N C 0.427 175.959 175.510 0.036 0.000 1.019 50 N CA 0.486 53.550 53.050 0.023 0.000 0.862 50 N CB 0.443 38.946 38.487 0.026 0.000 0.992 50 N HN 0.807 nan 8.380 nan 0.000 0.429 51 E N -0.112 120.108 120.200 0.033 0.000 2.372 51 E HA 0.373 4.740 4.350 0.028 0.000 0.279 51 E C -1.877 174.716 176.600 -0.012 0.000 0.946 51 E CA -0.548 55.881 56.400 0.049 0.000 0.769 51 E CB 2.036 31.808 29.700 0.121 0.000 1.230 51 E HN -0.267 nan 8.360 nan 0.000 0.442 52 V N 4.754 124.642 119.914 -0.043 0.000 2.459 52 V HA 0.498 4.635 4.120 0.028 0.000 0.295 52 V C -0.304 175.619 176.094 -0.285 0.000 1.029 52 V CA -0.528 61.700 62.300 -0.120 0.000 0.874 52 V CB 1.450 33.224 31.823 -0.082 0.000 0.985 52 V HN 0.559 nan 8.190 nan 0.000 0.438 53 I N 6.268 126.600 120.570 -0.397 0.000 2.448 53 I HA 0.463 4.650 4.170 0.028 0.000 0.281 53 I C -0.991 174.843 176.117 -0.471 0.000 1.027 53 I CA -0.254 60.602 61.300 -0.740 0.000 1.111 53 I CB 1.490 38.959 38.000 -0.885 0.000 1.236 53 I HN 0.334 nan 8.210 nan 0.000 0.452 54 L N 5.669 126.660 121.223 -0.387 0.000 2.343 54 L HA 0.552 4.909 4.340 0.028 0.000 0.278 54 L C 0.765 177.530 176.870 -0.176 0.000 0.996 54 L CA -0.613 54.091 54.840 -0.227 0.000 0.831 54 L CB 1.840 43.814 42.059 -0.142 0.000 1.232 54 L HN 0.641 nan 8.230 nan 0.000 0.413 55 G N 2.408 111.120 108.800 -0.146 0.000 2.353 55 G HA2 0.283 4.260 3.960 0.028 0.000 0.239 55 G HA3 0.283 4.260 3.960 0.028 0.000 0.239 55 G C -0.583 174.283 174.900 -0.056 0.000 1.295 55 G CA 0.158 45.208 45.100 -0.083 0.000 0.884 55 G HN 0.661 nan 8.290 nan 0.000 0.537 56 Q N 1.545 121.325 119.800 -0.033 0.000 2.507 56 Q HA 0.219 4.576 4.340 0.028 0.000 0.242 56 Q C -0.575 175.415 176.000 -0.016 0.000 0.911 56 Q CA -0.713 55.072 55.803 -0.030 0.000 1.019 56 Q CB 1.596 30.315 28.738 -0.032 0.000 1.523 56 Q HN 0.313 nan 8.270 nan 0.000 0.459 57 V N 3.981 123.882 119.914 -0.022 0.000 3.125 57 V HA 0.143 4.280 4.120 0.028 0.000 0.249 57 V C 0.550 176.632 176.094 -0.020 0.000 1.113 57 V CA 0.647 62.937 62.300 -0.016 0.000 1.106 57 V CB 0.411 32.218 31.823 -0.026 0.000 0.768 57 V HN 0.671 nan 8.190 nan 0.000 0.468 58 L N 2.232 123.438 121.223 -0.029 0.000 2.637 58 L HA 0.333 4.690 4.340 0.028 0.000 0.241 58 L C -1.830 175.019 176.870 -0.034 0.000 1.398 58 L CA -0.674 54.148 54.840 -0.031 0.000 0.895 58 L CB 1.230 43.267 42.059 -0.037 0.000 1.183 58 L HN 0.151 nan 8.230 nan 0.000 0.497 59 P HA 0.074 nan 4.420 nan 0.000 0.261 59 P C 0.698 177.981 177.300 -0.029 0.000 1.268 59 P CA 0.072 63.154 63.100 -0.031 0.000 0.833 59 P CB 0.457 32.149 31.700 -0.014 0.000 1.231 60 A N 0.803 123.609 122.820 -0.023 0.000 2.580 60 A HA 0.365 4.702 4.320 0.028 0.000 0.244 60 A C 1.590 179.159 177.584 -0.025 0.000 1.045 60 A CA 0.987 53.013 52.037 -0.018 0.000 0.761 60 A CB -1.255 17.738 19.000 -0.012 0.000 0.962 60 A HN 0.404 nan 8.150 nan 0.000 0.512 61 G N 1.540 110.329 108.800 -0.020 0.000 2.199 61 G HA2 -0.280 3.697 3.960 0.028 0.000 0.254 61 G HA3 -0.280 3.697 3.960 0.028 0.000 0.254 61 G C 0.745 175.626 174.900 -0.031 0.000 0.982 61 G CA 0.799 45.887 45.100 -0.020 0.000 0.632 61 G HN 0.886 nan 8.290 nan 0.000 0.529 62 E N 0.390 120.565 120.200 -0.043 0.000 2.435 62 E HA 0.400 4.767 4.350 0.028 0.000 0.195 62 E C 1.540 178.126 176.600 -0.024 0.000 1.029 62 E CA 1.166 57.524 56.400 -0.071 0.000 0.865 62 E CB -0.116 29.521 29.700 -0.105 0.000 0.833 62 E HN 1.724 nan 8.360 nan 0.000 0.510 63 G N 0.669 109.468 108.800 -0.002 0.000 2.660 63 G HA2 -0.277 3.700 3.960 0.028 0.000 0.247 63 G HA3 -0.277 3.700 3.960 0.028 0.000 0.247 63 G C -0.827 174.091 174.900 0.029 0.000 1.328 63 G CA -0.487 44.625 45.100 0.019 0.000 0.884 63 G HN 0.246 nan 8.290 nan 0.000 0.531 64 Q N 0.335 120.156 119.800 0.035 0.000 2.274 64 Q HA 0.251 4.608 4.340 0.028 0.000 0.280 64 Q C 1.011 177.040 176.000 0.048 0.000 1.047 64 Q CA 0.572 56.396 55.803 0.035 0.000 0.907 64 Q CB 0.228 28.984 28.738 0.031 0.000 1.171 64 Q HN 0.891 nan 8.270 nan 0.000 0.381 65 N N 3.881 122.609 118.700 0.048 0.000 2.652 65 N HA -0.176 4.581 4.740 0.028 0.000 0.281 65 N C -2.304 173.244 175.510 0.063 0.000 1.084 65 N CA -0.011 53.074 53.050 0.059 0.000 0.775 65 N CB -0.153 38.374 38.487 0.067 0.000 0.923 65 N HN 0.438 nan 8.380 nan 0.000 0.558 66 P HA -0.207 nan 4.420 nan 0.000 0.218 66 P C 1.142 178.484 177.300 0.070 0.000 1.147 66 P CA 2.177 65.335 63.100 0.096 0.000 0.827 66 P CB -0.026 31.705 31.700 0.052 0.000 0.778 67 A N -0.399 122.441 122.820 0.034 0.000 1.908 67 A HA -0.245 4.092 4.320 0.028 0.000 0.218 67 A C 2.390 179.977 177.584 0.004 0.000 1.181 67 A CA 2.084 54.120 52.037 -0.002 0.000 0.627 67 A CB -1.074 17.909 19.000 -0.029 0.000 0.818 67 A HN 0.037 nan 8.150 nan 0.000 0.445 68 R N -0.020 120.497 120.500 0.027 0.000 2.096 68 R HA -0.117 4.240 4.340 0.028 0.000 0.235 68 R C 2.250 178.548 176.300 -0.004 0.000 1.127 68 R CA 2.035 58.148 56.100 0.020 0.000 0.968 68 R CB -0.574 29.749 30.300 0.038 0.000 0.861 68 R HN 0.704 nan 8.270 nan 0.000 0.440 69 Q N -0.628 119.175 119.800 0.005 0.000 2.084 69 Q HA -0.124 4.233 4.340 0.028 0.000 0.202 69 Q C 2.120 178.033 176.000 -0.146 0.000 0.978 69 Q CA 1.736 57.502 55.803 -0.063 0.000 0.844 69 Q CB -0.238 28.519 28.738 0.032 0.000 0.898 69 Q HN 0.473 nan 8.270 nan 0.000 0.426 70 A N 1.125 123.905 122.820 -0.066 0.000 1.877 70 A HA -0.109 4.228 4.320 0.028 0.000 0.216 70 A C 2.294 179.840 177.584 -0.062 0.000 1.186 70 A CA 1.645 53.643 52.037 -0.065 0.000 0.620 70 A CB -0.749 18.245 19.000 -0.010 0.000 0.822 70 A HN 0.397 nan 8.150 nan 0.000 0.443 71 A N -1.047 121.747 122.820 -0.044 0.000 1.929 71 A HA -0.034 4.303 4.320 0.028 0.000 0.216 71 A C 2.172 179.734 177.584 -0.036 0.000 1.176 71 A CA 1.722 53.738 52.037 -0.035 0.000 0.628 71 A CB -0.442 18.544 19.000 -0.024 0.000 0.816 71 A HN 0.425 nan 8.150 nan 0.000 0.444 72 M N -0.430 119.144 119.600 -0.043 0.000 2.117 72 M HA -0.115 4.382 4.480 0.028 0.000 0.262 72 M C 2.090 178.357 176.300 -0.055 0.000 1.065 72 M CA 1.876 57.150 55.300 -0.043 0.000 1.114 72 M CB -1.054 31.521 32.600 -0.042 0.000 1.361 72 M HN 0.515 nan 8.290 nan 0.000 0.408 73 K N 0.433 120.782 120.400 -0.085 0.000 2.147 73 K HA -0.044 4.293 4.320 0.028 0.000 0.205 73 K C 1.596 178.165 176.600 -0.052 0.000 1.049 73 K CA 1.367 57.603 56.287 -0.086 0.000 0.936 73 K CB -0.007 32.413 32.500 -0.133 0.000 0.722 73 K HN 0.258 nan 8.250 nan 0.000 0.446 74 A N -0.162 122.632 122.820 -0.042 0.000 2.278 74 A HA 0.242 4.579 4.320 0.028 0.000 0.212 74 A C 1.190 178.761 177.584 -0.022 0.000 1.213 74 A CA 0.598 52.620 52.037 -0.026 0.000 0.840 74 A CB -0.425 18.562 19.000 -0.020 0.000 0.866 74 A HN 0.511 nan 8.150 nan 0.000 0.489 75 G N -1.213 107.572 108.800 -0.024 0.000 2.143 75 G HA2 -0.207 3.770 3.960 0.028 0.000 0.248 75 G HA3 -0.207 3.770 3.960 0.028 0.000 0.248 75 G C 0.198 175.090 174.900 -0.014 0.000 0.991 75 G CA 0.153 45.243 45.100 -0.018 0.000 0.689 75 G HN 0.744 nan 8.290 nan 0.000 0.522 76 V N 2.935 122.840 119.914 -0.015 0.000 2.585 76 V HA 0.320 4.457 4.120 0.028 0.000 0.296 76 V C -0.651 175.439 176.094 -0.007 0.000 1.035 76 V CA -0.730 61.565 62.300 -0.010 0.000 1.084 76 V CB 0.993 32.810 31.823 -0.011 0.000 0.953 76 V HN 0.314 nan 8.190 nan 0.000 0.483 77 P HA 0.046 nan 4.420 nan 0.000 0.272 77 P C 0.494 177.795 177.300 0.002 0.000 1.230 77 P CA -0.295 62.805 63.100 -0.001 0.000 0.788 77 P CB 0.512 32.213 31.700 0.001 0.000 0.949 78 Q N 0.815 120.616 119.800 0.002 0.000 2.291 78 Q HA -0.199 4.158 4.340 0.028 0.000 0.206 78 Q C 0.800 176.805 176.000 0.009 0.000 0.976 78 Q CA 1.661 57.466 55.803 0.005 0.000 0.875 78 Q CB -0.453 28.286 28.738 0.002 0.000 0.927 78 Q HN 0.385 nan 8.270 nan 0.000 0.450 79 E N 1.418 121.623 120.200 0.008 0.000 2.347 79 E HA 0.097 4.464 4.350 0.028 0.000 0.196 79 E C 0.578 177.187 176.600 0.016 0.000 1.008 79 E CA 0.729 57.136 56.400 0.010 0.000 0.852 79 E CB 0.022 29.726 29.700 0.008 0.000 0.783 79 E HN 0.528 nan 8.360 nan 0.000 0.505 80 A N 0.719 123.549 122.820 0.017 0.000 2.310 80 A HA 0.447 4.784 4.320 0.028 0.000 0.260 80 A C 0.631 178.238 177.584 0.039 0.000 1.112 80 A CA 0.026 52.078 52.037 0.026 0.000 0.804 80 A CB 0.194 19.206 19.000 0.020 0.000 1.081 80 A HN 0.189 nan 8.150 nan 0.000 0.499 81 T N -2.877 111.714 114.554 0.061 0.000 2.926 81 T HA 0.820 5.187 4.350 0.028 0.000 0.289 81 T C -0.490 174.282 174.700 0.121 0.000 1.054 81 T CA -0.130 62.027 62.100 0.095 0.000 1.015 81 T CB 1.762 70.700 68.868 0.117 0.000 1.167 81 T HN 2.057 nan 8.240 nan 0.000 0.526 82 A N 1.167 124.088 122.820 0.169 0.000 2.566 82 A HA 0.738 5.075 4.320 0.028 0.000 0.297 82 A C -1.669 176.088 177.584 0.289 0.000 1.059 82 A CA -1.095 51.028 52.037 0.144 0.000 0.691 82 A CB 1.307 20.335 19.000 0.048 0.000 1.282 82 A HN 1.056 nan 8.150 nan 0.000 0.401 83 W N 1.133 122.427 121.300 -0.010 0.000 3.118 83 W HA 0.762 5.446 4.660 0.040 0.000 0.328 83 W C -0.230 176.283 176.519 -0.010 0.000 1.239 83 W CA -0.988 56.352 57.345 -0.009 0.000 1.176 83 W CB 0.983 30.436 29.460 -0.011 0.000 1.433 83 W HN 1.192 nan 8.180 nan 0.000 0.562 84 G N 1.146 110.059 108.800 0.188 0.000 2.471 84 G HA2 0.794 4.771 3.960 0.028 0.000 0.332 84 G HA3 0.794 4.771 3.960 0.028 0.000 0.332 84 G C -1.100 173.902 174.900 0.169 0.000 1.176 84 G CA -0.966 44.163 45.100 0.048 0.000 0.949 84 G HN 0.574 nan 8.290 nan 0.000 0.488 85 M N -0.766 118.869 119.600 0.058 0.000 2.755 85 M HA 0.695 5.192 4.480 0.028 0.000 0.273 85 M C -1.337 174.997 176.300 0.057 0.000 1.278 85 M CA -1.297 54.078 55.300 0.126 0.000 0.819 85 M CB 2.153 34.870 32.600 0.195 0.000 1.694 85 M HN 0.362 nan 8.290 nan 0.000 0.460 86 N N 0.407 119.150 118.700 0.073 0.000 2.629 86 N HA 0.295 5.052 4.740 0.028 0.000 0.277 86 N C -1.934 173.613 175.510 0.062 0.000 1.188 86 N CA -0.078 53.002 53.050 0.051 0.000 0.835 86 N CB 1.475 39.988 38.487 0.044 0.000 1.420 86 N HN 0.896 nan 8.380 nan 0.000 0.542 87 Q N 4.981 124.817 119.800 0.059 0.000 2.324 87 Q HA 0.376 4.733 4.340 0.028 0.000 0.373 87 Q C -0.282 175.760 176.000 0.070 0.000 0.909 87 Q CA -0.404 55.444 55.803 0.074 0.000 1.135 87 Q CB -0.020 28.770 28.738 0.087 0.000 1.313 87 Q HN 0.739 nan 8.270 nan 0.000 0.417 91 S N 0.838 116.565 115.700 0.045 0.000 2.359 91 S HA -0.042 4.445 4.470 0.028 0.000 0.224 91 S C 2.454 177.041 174.600 -0.021 0.000 1.035 91 S CA 1.858 60.066 58.200 0.012 0.000 1.018 91 S CB -0.428 62.775 63.200 0.006 0.000 0.876 91 S HN 0.653 nan 8.310 nan 0.000 0.448 92 G N 0.807 109.600 108.800 -0.012 0.000 2.443 92 G HA2 -0.108 3.869 3.960 0.028 0.000 0.219 92 G HA3 -0.108 3.869 3.960 0.028 0.000 0.219 92 G C 1.349 176.226 174.900 -0.037 0.000 1.131 92 G CA 0.585 45.666 45.100 -0.032 0.000 0.775 92 G HN 0.389 nan 8.290 nan 0.000 0.547 93 L N 0.035 121.250 121.223 -0.013 0.000 2.168 93 L HA 0.350 4.707 4.340 0.028 0.000 0.203 93 L C 2.645 179.482 176.870 -0.054 0.000 1.078 93 L CA 1.179 56.012 54.840 -0.012 0.000 0.780 93 L CB -0.442 41.638 42.059 0.035 0.000 0.939 93 L HN 0.125 nan 8.230 nan 0.000 0.451 94 R N 0.369 120.843 120.500 -0.044 0.000 2.105 94 R HA -0.108 4.249 4.340 0.028 0.000 0.239 94 R C 2.145 178.334 176.300 -0.185 0.000 1.135 94 R CA 1.674 57.709 56.100 -0.109 0.000 0.967 94 R CB -0.904 29.380 30.300 -0.027 0.000 0.861 94 R HN 0.457 nan 8.270 nan 0.000 0.442 95 A N -0.367 122.360 122.820 -0.155 0.000 1.892 95 A HA -0.162 4.175 4.320 0.028 0.000 0.218 95 A C 2.326 179.778 177.584 -0.219 0.000 1.188 95 A CA 2.024 53.931 52.037 -0.217 0.000 0.631 95 A CB -0.835 18.035 19.000 -0.216 0.000 0.822 95 A HN 0.194 nan 8.150 nan 0.000 0.447 96 V N -0.309 119.498 119.914 -0.178 0.000 2.343 96 V HA -0.230 3.907 4.120 0.028 0.000 0.247 96 V C 3.032 178.994 176.094 -0.220 0.000 1.051 96 V CA 1.916 64.120 62.300 -0.161 0.000 1.036 96 V CB -1.297 30.462 31.823 -0.107 0.000 0.654 96 V HN 0.638 nan 8.190 nan 0.000 0.451 97 A N -0.104 122.513 122.820 -0.340 0.000 1.902 97 A HA -0.145 4.192 4.320 0.028 0.000 0.217 97 A C 2.215 179.488 177.584 -0.518 0.000 1.181 97 A CA 1.765 53.430 52.037 -0.619 0.000 0.623 97 A CB -0.544 17.681 19.000 -1.290 0.000 0.818 97 A HN 0.499 nan 8.150 nan 0.000 0.443 98 L N -0.660 120.337 121.223 -0.378 0.000 2.083 98 L HA -0.119 4.238 4.340 0.028 0.000 0.209 98 L C 2.809 179.629 176.870 -0.083 0.000 1.083 98 L CA 1.086 55.822 54.840 -0.172 0.000 0.752 98 L CB -0.730 41.312 42.059 -0.029 0.000 0.899 98 L HN 0.486 nan 8.230 nan 0.000 0.433 99 G N -0.463 108.263 108.800 -0.123 0.000 2.422 99 G HA2 -0.280 3.697 3.960 0.028 0.000 0.218 99 G HA3 -0.280 3.697 3.960 0.028 0.000 0.218 99 G C 1.616 176.480 174.900 -0.059 0.000 1.146 99 G CA 0.633 45.687 45.100 -0.077 0.000 0.769 99 G HN 0.200 nan 8.290 nan 0.000 0.547 100 M N 0.422 119.964 119.600 -0.097 0.000 2.159 100 M HA -0.045 4.452 4.480 0.028 0.000 0.263 100 M C 2.365 178.641 176.300 -0.040 0.000 1.063 100 M CA 1.554 56.812 55.300 -0.070 0.000 1.110 100 M CB -0.681 31.861 32.600 -0.096 0.000 1.374 100 M HN 0.316 nan 8.290 nan 0.000 0.411 101 Q N -0.200 119.567 119.800 -0.055 0.000 2.119 101 Q HA -0.185 4.172 4.340 0.028 0.000 0.201 101 Q C 2.053 178.065 176.000 0.019 0.000 0.972 101 Q CA 1.378 57.177 55.803 -0.007 0.000 0.847 101 Q CB -0.065 28.667 28.738 -0.011 0.000 0.903 101 Q HN 0.556 nan 8.270 nan 0.000 0.433 102 Q N 0.428 120.245 119.800 0.028 0.000 2.061 102 Q HA -0.154 4.203 4.340 0.028 0.000 0.204 102 Q C 2.085 178.102 176.000 0.028 0.000 0.984 102 Q CA 1.352 57.181 55.803 0.045 0.000 0.846 102 Q CB -0.325 28.456 28.738 0.071 0.000 0.902 102 Q HN 0.477 nan 8.270 nan 0.000 0.421 103 I N 0.629 121.210 120.570 0.017 0.000 2.252 103 I HA -0.220 3.967 4.170 0.028 0.000 0.245 103 I C 2.354 178.480 176.117 0.015 0.000 1.102 103 I CA 0.981 62.288 61.300 0.013 0.000 1.385 103 I CB -0.474 37.529 38.000 0.005 0.000 1.064 103 I HN 0.060 nan 8.210 nan 0.000 0.414 104 A N 0.756 123.586 122.820 0.017 0.000 1.940 104 A HA -0.220 4.117 4.320 0.028 0.000 0.219 104 A C 2.314 179.913 177.584 0.024 0.000 1.176 104 A CA 2.389 54.440 52.037 0.023 0.000 0.631 104 A CB -1.163 17.857 19.000 0.033 0.000 0.814 104 A HN 0.524 nan 8.150 nan 0.000 0.446 105 T N -4.274 110.295 114.554 0.025 0.000 3.169 105 T HA 0.408 4.775 4.350 0.028 0.000 0.250 105 T C 1.256 175.966 174.700 0.018 0.000 1.111 105 T CA 0.995 63.108 62.100 0.022 0.000 1.010 105 T CB -0.076 68.807 68.868 0.024 0.000 0.984 105 T HN 1.735 nan 8.240 nan 0.000 0.537 106 G N 1.663 110.474 108.800 0.017 0.000 2.143 106 G HA2 -0.221 3.756 3.960 0.028 0.000 0.248 106 G HA3 -0.221 3.756 3.960 0.028 0.000 0.248 106 G C 0.394 175.303 174.900 0.015 0.000 0.991 106 G CA 0.251 45.360 45.100 0.015 0.000 0.689 106 G HN 0.555 nan 8.290 nan 0.000 0.522 107 D N 0.102 120.513 120.400 0.018 0.000 2.350 107 D HA 0.456 5.113 4.640 0.028 0.000 0.213 107 D C 1.272 177.587 176.300 0.025 0.000 1.031 107 D CA 1.335 55.347 54.000 0.019 0.000 0.861 107 D CB 0.559 41.372 40.800 0.020 0.000 0.926 107 D HN 1.036 nan 8.370 nan 0.000 0.520 108 A N -0.751 122.084 122.820 0.025 0.000 2.612 108 A HA 0.535 4.872 4.320 0.028 0.000 0.293 108 A C 0.249 177.844 177.584 0.018 0.000 1.075 108 A CA -0.449 51.603 52.037 0.025 0.000 0.680 108 A CB 1.353 20.375 19.000 0.037 0.000 1.279 108 A HN -0.116 nan 8.150 nan 0.000 0.411 109 S N -0.272 115.437 115.700 0.014 0.000 2.527 109 S HA 0.388 4.875 4.470 0.028 0.000 0.227 109 S C 0.262 174.866 174.600 0.006 0.000 1.059 109 S CA 0.493 58.699 58.200 0.010 0.000 0.919 109 S CB 0.153 63.358 63.200 0.009 0.000 0.805 109 S HN 0.555 nan 8.310 nan 0.000 0.500 110 I N 2.796 123.370 120.570 0.006 0.000 2.500 110 I HA 0.415 4.602 4.170 0.028 0.000 0.286 110 I C -1.586 174.530 176.117 -0.002 0.000 1.063 110 I CA -0.382 60.919 61.300 0.001 0.000 1.062 110 I CB 1.900 39.901 38.000 0.001 0.000 1.223 110 I HN 0.056 nan 8.210 nan 0.000 0.435 111 I N 6.551 127.113 120.570 -0.012 0.000 2.545 111 I HA 0.411 4.598 4.170 0.028 0.000 0.292 111 I C -0.159 175.933 176.117 -0.041 0.000 1.040 111 I CA -0.867 60.417 61.300 -0.026 0.000 1.068 111 I CB 2.420 40.401 38.000 -0.032 0.000 1.251 111 I HN 0.102 nan 8.210 nan 0.000 0.424 112 V N 5.087 124.968 119.914 -0.054 0.000 2.370 112 V HA 0.760 4.897 4.120 0.028 0.000 0.283 112 V C 0.273 176.303 176.094 -0.107 0.000 1.023 112 V CA -0.492 61.770 62.300 -0.064 0.000 0.857 112 V CB 1.340 33.133 31.823 -0.051 0.000 0.985 112 V HN 0.875 nan 8.190 nan 0.000 0.443 113 A N 3.649 126.403 122.820 -0.110 0.000 2.393 113 A HA 1.029 5.366 4.320 0.028 0.000 0.306 113 A C 0.214 177.726 177.584 -0.120 0.000 1.050 113 A CA 0.201 52.146 52.037 -0.154 0.000 0.724 113 A CB 1.993 20.897 19.000 -0.160 0.000 1.248 113 A HN 1.249 nan 8.150 nan 0.000 0.424 114 G N 0.072 108.792 108.800 -0.134 0.000 2.586 114 G HA2 0.697 4.674 3.960 0.028 0.000 0.105 114 G HA3 0.697 4.674 3.960 0.028 0.000 0.105 114 G C -0.128 174.710 174.900 -0.103 0.000 1.129 114 G CA 0.533 45.575 45.100 -0.096 0.000 1.127 114 G HN 1.943 nan 8.290 nan 0.000 0.532 115 G N -0.834 107.921 108.800 -0.075 0.000 2.645 115 G HA2 0.773 4.750 3.960 0.028 0.000 0.292 115 G HA3 0.773 4.750 3.960 0.028 0.000 0.292 115 G C -0.894 173.968 174.900 -0.064 0.000 1.415 115 G CA 0.096 45.153 45.100 -0.072 0.000 0.785 115 G HN 1.628 nan 8.290 nan 0.000 0.483 116 M N -1.045 118.516 119.600 -0.064 0.000 2.490 116 M HA 0.884 5.381 4.480 0.028 0.000 0.286 116 M C -1.970 174.287 176.300 -0.071 0.000 1.185 116 M CA -0.889 54.366 55.300 -0.076 0.000 0.912 116 M CB 2.612 35.162 32.600 -0.084 0.000 1.744 116 M HN 0.543 nan 8.290 nan 0.000 0.494 117 E N 0.698 120.849 120.200 -0.081 0.000 2.381 117 E HA 0.517 4.884 4.350 0.028 0.000 0.286 117 E C -2.034 174.524 176.600 -0.072 0.000 0.960 117 E CA -0.172 56.186 56.400 -0.070 0.000 0.793 117 E CB 2.537 32.202 29.700 -0.058 0.000 1.225 117 E HN 0.725 nan 8.360 nan 0.000 0.420 118 S N 4.904 120.565 115.700 -0.065 0.000 2.622 118 S HA 0.309 4.796 4.470 0.028 0.000 0.283 118 S C 0.639 175.235 174.600 -0.006 0.000 1.197 118 S CA -0.378 57.798 58.200 -0.041 0.000 1.146 118 S CB 0.169 63.325 63.200 -0.074 0.000 1.007 118 S HN 0.701 nan 8.310 nan 0.000 0.478 119 M N 2.195 121.819 119.600 0.040 0.000 2.254 119 M HA -0.045 4.452 4.480 0.028 0.000 0.265 119 M C 2.215 178.651 176.300 0.227 0.000 1.066 119 M CA 1.138 56.496 55.300 0.097 0.000 1.123 119 M CB -0.372 32.261 32.600 0.055 0.000 1.388 119 M HN 0.570 nan 8.290 nan 0.000 0.425 120 S N 0.485 116.285 115.700 0.168 0.000 2.370 120 S HA -0.090 4.397 4.470 0.028 0.000 0.226 120 S C 1.775 176.334 174.600 -0.068 0.000 1.033 120 S CA 1.202 59.362 58.200 -0.066 0.000 1.011 120 S CB -0.185 62.917 63.200 -0.162 0.000 0.852 120 S HN 0.415 nan 8.310 nan 0.000 0.457 121 M N 1.096 120.671 119.600 -0.042 0.000 2.619 121 M HA 0.262 4.759 4.480 0.028 0.000 0.251 121 M C 0.849 177.116 176.300 -0.055 0.000 1.106 121 M CA -0.208 55.057 55.300 -0.058 0.000 1.086 121 M CB -1.616 30.943 32.600 -0.069 0.000 1.465 121 M HN 0.188 nan 8.290 nan 0.000 0.506 122 A N 3.272 126.069 122.820 -0.037 0.000 2.520 122 A HA 0.344 4.681 4.320 0.028 0.000 0.245 122 A C -1.940 175.584 177.584 -0.101 0.000 1.072 122 A CA -0.741 51.265 52.037 -0.052 0.000 0.761 122 A CB -0.695 18.284 19.000 -0.034 0.000 1.004 122 A HN 0.167 nan 8.150 nan 0.000 0.499 123 P HA 0.363 nan 4.420 nan 0.000 0.281 123 P C -0.799 176.414 177.300 -0.144 0.000 1.281 123 P CA -0.407 62.634 63.100 -0.098 0.000 0.811 123 P CB 0.666 32.355 31.700 -0.020 0.000 1.154 124 H N -1.286 117.806 119.070 0.036 0.000 2.481 124 H HA 0.483 5.057 4.556 0.029 0.000 0.339 124 H C 0.233 175.593 175.328 0.052 0.000 1.131 124 H CA -0.154 55.921 56.048 0.045 0.000 1.301 124 H CB 0.625 30.412 29.762 0.042 0.000 1.476 124 H HN 0.635 nan 8.280 nan 0.000 0.529 125 C N 1.050 120.471 119.300 0.202 0.000 3.241 125 C HA 0.948 5.425 4.460 0.028 0.000 0.312 125 C C -1.147 173.944 174.990 0.168 0.000 1.350 125 C CA -0.620 58.484 59.018 0.144 0.000 1.415 125 C CB 0.708 28.504 27.740 0.093 0.000 1.770 125 C HN 1.013 nan 8.230 nan 0.000 0.466 126 A N 1.044 123.956 122.820 0.154 0.000 2.513 126 A HA 0.615 4.952 4.320 0.028 0.000 0.296 126 A C -1.041 176.607 177.584 0.107 0.000 1.052 126 A CA -0.196 51.945 52.037 0.174 0.000 0.714 126 A CB 0.599 19.777 19.000 0.297 0.000 1.279 126 A HN 1.533 nan 8.150 nan 0.000 0.397 127 H N 3.412 122.476 119.070 -0.009 0.000 3.145 127 H HA 0.293 4.866 4.556 0.029 0.000 0.263 127 H C -0.222 175.036 175.328 -0.117 0.000 1.057 127 H CA 0.198 56.218 56.048 -0.046 0.000 1.477 127 H CB 0.268 30.008 29.762 -0.036 0.000 1.529 127 H HN 0.544 nan 8.280 nan 0.000 0.508 128 L N 4.836 126.136 121.223 0.128 0.000 2.858 128 L HA 0.206 4.563 4.340 0.028 0.000 0.251 128 L C 2.312 179.210 176.870 0.047 0.000 1.149 128 L CA -0.107 54.738 54.840 0.008 0.000 0.955 128 L CB 0.277 42.285 42.059 -0.086 0.000 1.289 128 L HN 0.431 nan 8.230 nan 0.000 0.542 129 R N 0.603 121.158 120.500 0.092 0.000 2.091 129 R HA -0.094 4.263 4.340 0.028 0.000 0.238 129 R C 2.174 178.522 176.300 0.080 0.000 1.136 129 R CA 1.572 57.704 56.100 0.052 0.000 0.959 129 R CB -0.432 29.873 30.300 0.008 0.000 0.856 129 R HN 0.367 nan 8.270 nan 0.000 0.437 130 G N 0.035 108.915 108.800 0.133 0.000 2.572 130 G HA2 0.227 4.204 3.960 0.028 0.000 0.216 130 G HA3 0.227 4.204 3.960 0.028 0.000 0.216 130 G C 0.502 175.388 174.900 -0.024 0.000 1.133 130 G CA 0.438 45.555 45.100 0.028 0.000 0.791 130 G HN 0.617 nan 8.290 nan 0.000 0.538 131 G N -1.776 106.998 108.800 -0.044 0.000 2.746 131 G HA2 0.050 4.027 3.960 0.028 0.000 0.685 131 G HA3 0.050 4.027 3.960 0.028 0.000 0.685 131 G C -0.801 174.025 174.900 -0.124 0.000 1.350 131 G CA -0.422 44.631 45.100 -0.078 0.000 0.837 131 G HN 0.858 nan 8.290 nan 0.000 0.564 132 V N 2.054 121.889 119.914 -0.131 0.000 2.325 132 V HA 0.323 4.460 4.120 0.028 0.000 0.280 132 V C 1.283 177.358 176.094 -0.031 0.000 1.016 132 V CA -0.241 61.994 62.300 -0.108 0.000 0.818 132 V CB 1.133 32.853 31.823 -0.172 0.000 1.019 132 V HN 0.858 nan 8.190 nan 0.000 0.434 133 K N 3.905 124.292 120.400 -0.022 0.000 2.057 133 K HA 0.084 4.421 4.320 0.028 0.000 0.206 133 K C 0.550 177.157 176.600 0.011 0.000 1.050 133 K CA 1.369 57.652 56.287 -0.006 0.000 0.935 133 K CB 0.116 32.610 32.500 -0.009 0.000 0.715 133 K HN 0.764 nan 8.250 nan 0.000 0.439 134 M N -2.962 116.650 119.600 0.020 0.000 2.682 134 M HA 0.545 5.042 4.480 0.028 0.000 0.272 134 M C -0.887 175.443 176.300 0.050 0.000 1.232 134 M CA -0.587 54.734 55.300 0.034 0.000 0.849 134 M CB 2.490 35.105 32.600 0.023 0.000 1.695 134 M HN 0.120 nan 8.290 nan 0.000 0.481 135 G N 1.131 109.967 108.800 0.060 0.000 2.690 135 G HA2 0.002 3.979 3.960 0.028 0.000 0.686 135 G HA3 0.002 3.979 3.960 0.028 0.000 0.686 135 G C -1.578 173.391 174.900 0.114 0.000 1.277 135 G CA -0.552 44.589 45.100 0.069 0.000 0.799 135 G HN 0.995 nan 8.290 nan 0.000 0.613 136 D N -0.215 120.231 120.400 0.077 0.000 2.378 136 D HA 0.578 5.235 4.640 0.028 0.000 0.238 136 D C 0.668 177.061 176.300 0.154 0.000 1.180 136 D CA 1.169 55.202 54.000 0.055 0.000 0.895 136 D CB 0.544 41.333 40.800 -0.019 0.000 1.192 136 D HN 0.748 nan 8.370 nan 0.000 0.438 137 F N -2.345 117.605 119.950 0.001 0.000 2.643 137 F HA 0.560 5.104 4.527 0.028 0.000 0.314 137 F C -0.614 175.189 175.800 0.004 0.000 1.096 137 F CA -1.307 56.695 58.000 0.003 0.000 0.953 137 F CB 1.278 40.282 39.000 0.005 0.000 1.345 137 F HN -0.118 nan 8.300 nan 0.000 0.468 138 K N 2.365 122.830 120.400 0.109 0.000 2.156 138 K HA 0.422 4.759 4.320 0.028 0.000 0.271 138 K C -0.757 175.897 176.600 0.090 0.000 0.995 138 K CA -0.860 55.427 56.287 0.000 0.000 0.890 138 K CB 1.334 33.867 32.500 0.056 0.000 1.073 138 K HN 0.536 nan 8.250 nan 0.000 0.454 139 M N 4.170 123.741 119.600 -0.048 0.000 2.105 139 M HA 0.246 4.743 4.480 0.028 0.000 0.350 139 M C -0.331 176.007 176.300 0.063 0.000 1.308 139 M CA -0.494 54.828 55.300 0.037 0.000 1.108 139 M CB 0.309 32.866 32.600 -0.072 0.000 1.622 139 M HN 0.368 nan 8.290 nan 0.000 0.468 140 I N 2.952 123.617 120.570 0.158 0.000 2.331 140 I HA 0.131 4.318 4.170 0.028 0.000 0.292 140 I C 0.448 176.735 176.117 0.284 0.000 0.998 140 I CA -0.529 60.878 61.300 0.178 0.000 1.267 140 I CB 1.059 39.141 38.000 0.137 0.000 1.386 140 I HN 0.496 nan 8.210 nan 0.000 0.476 141 D N 5.081 125.680 120.400 0.331 0.000 2.344 141 D HA -0.003 4.654 4.640 0.028 0.000 0.253 141 D C 1.384 177.724 176.300 0.067 0.000 1.255 141 D CA 0.036 54.169 54.000 0.222 0.000 0.894 141 D CB 1.093 42.026 40.800 0.222 0.000 1.067 141 D HN 0.699 nan 8.370 nan 0.000 0.492 142 T N 1.443 116.002 114.554 0.008 0.000 2.881 142 T HA -0.225 4.142 4.350 0.028 0.000 0.270 142 T C 1.990 176.684 174.700 -0.009 0.000 1.068 142 T CA 0.833 62.937 62.100 0.007 0.000 1.131 142 T CB -0.185 68.679 68.868 -0.006 0.000 0.871 142 T HN 0.510 nan 8.240 nan 0.000 0.479 143 M N 0.521 120.102 119.600 -0.031 0.000 2.086 143 M HA -0.056 4.441 4.480 0.028 0.000 0.261 143 M C 1.838 178.119 176.300 -0.032 0.000 1.067 143 M CA 1.821 57.097 55.300 -0.040 0.000 1.116 143 M CB -0.240 32.333 32.600 -0.046 0.000 1.348 143 M HN 0.156 nan 8.290 nan 0.000 0.407 144 I N 0.679 121.245 120.570 -0.006 0.000 2.202 144 I HA -0.220 3.967 4.170 0.028 0.000 0.242 144 I C 2.411 178.568 176.117 0.067 0.000 1.091 144 I CA 1.474 62.791 61.300 0.028 0.000 1.368 144 I CB -1.640 36.396 38.000 0.059 0.000 1.058 144 I HN 0.337 nan 8.210 nan 0.000 0.410 145 K N 1.480 121.917 120.400 0.061 0.000 2.001 145 K HA -0.146 4.191 4.320 0.028 0.000 0.208 145 K C 1.444 178.058 176.600 0.024 0.000 1.048 145 K CA 1.730 58.049 56.287 0.053 0.000 0.932 145 K CB -0.173 32.359 32.500 0.053 0.000 0.715 145 K HN 0.200 nan 8.250 nan 0.000 0.437 146 D N -1.449 118.959 120.400 0.012 0.000 2.346 146 D HA 0.095 4.752 4.640 0.028 0.000 0.206 146 D C 1.483 177.779 176.300 -0.006 0.000 1.001 146 D CA 0.941 54.940 54.000 -0.003 0.000 0.871 146 D CB 0.490 41.287 40.800 -0.004 0.000 0.943 146 D HN 0.430 nan 8.370 nan 0.000 0.518 147 G N -0.066 108.730 108.800 -0.008 0.000 2.641 147 G HA2 0.113 4.090 3.960 0.028 0.000 0.207 147 G HA3 0.113 4.090 3.960 0.028 0.000 0.207 147 G C 1.300 176.197 174.900 -0.005 0.000 1.137 147 G CA -0.026 45.059 45.100 -0.025 0.000 0.824 147 G HN 0.203 nan 8.290 nan 0.000 0.547 148 L N 0.551 121.790 121.223 0.027 0.000 3.086 148 L HA 0.299 4.656 4.340 0.028 0.000 0.274 148 L C -0.062 176.902 176.870 0.155 0.000 1.184 148 L CA 0.073 54.955 54.840 0.070 0.000 1.002 148 L CB 1.308 43.388 42.059 0.035 0.000 1.383 148 L HN -0.072 nan 8.230 nan 0.000 0.582 149 T N -0.207 114.428 114.554 0.134 0.000 2.794 149 T HA 0.203 4.570 4.350 0.028 0.000 0.280 149 T C -0.658 174.078 174.700 0.059 0.000 0.987 149 T CA -0.353 61.834 62.100 0.145 0.000 0.993 149 T CB 2.164 71.108 68.868 0.126 0.000 0.939 149 T HN -0.051 nan 8.240 nan 0.000 0.449 150 D N 1.716 122.157 120.400 0.070 0.000 2.390 150 D HA 0.388 5.045 4.640 0.028 0.000 0.249 150 D C 0.989 177.204 176.300 -0.142 0.000 1.144 150 D CA -0.271 53.740 54.000 0.018 0.000 0.880 150 D CB 0.775 41.650 40.800 0.124 0.000 1.182 150 D HN 0.540 nan 8.370 nan 0.000 0.451 151 A N 3.258 125.873 122.820 -0.341 0.000 2.119 151 A HA 0.005 4.342 4.320 0.028 0.000 0.216 151 A C 1.236 178.440 177.584 -0.633 0.000 1.152 151 A CA 0.612 52.329 52.037 -0.533 0.000 0.708 151 A CB -0.394 18.174 19.000 -0.720 0.000 0.805 151 A HN 0.615 nan 8.150 nan 0.000 0.460 152 F N -2.437 117.408 119.950 -0.175 0.000 2.243 152 F HA 0.132 4.675 4.527 0.028 0.000 0.287 152 F C 1.814 177.280 175.800 -0.556 0.000 1.067 152 F CA 0.760 58.540 58.000 -0.366 0.000 1.304 152 F CB -0.695 38.056 39.000 -0.415 0.000 1.087 152 F HN 0.195 nan 8.300 nan 0.000 0.513 153 Y N -0.185 120.008 120.300 -0.177 0.000 2.500 153 Y HA 0.341 4.908 4.550 0.028 0.000 0.270 153 Y C 2.055 177.621 175.900 -0.557 0.000 1.134 153 Y CA 0.326 58.132 58.100 -0.490 0.000 1.293 153 Y CB -0.224 37.643 38.460 -0.990 0.000 1.063 153 Y HN 0.225 nan 8.280 nan 0.000 0.534 154 G N -0.305 108.320 108.800 -0.292 0.000 2.179 154 G HA2 -0.333 3.644 3.960 0.028 0.000 0.260 154 G HA3 -0.333 3.644 3.960 0.028 0.000 0.260 154 G C -0.111 174.718 174.900 -0.119 0.000 0.977 154 G CA 0.465 45.460 45.100 -0.176 0.000 0.641 154 G HN 0.404 nan 8.290 nan 0.000 0.533 155 Y N 0.339 120.622 120.300 -0.028 0.000 2.534 155 Y HA 0.826 5.393 4.550 0.028 0.000 0.329 155 Y C 0.639 176.452 175.900 -0.145 0.000 1.154 155 Y CA -2.976 55.031 58.100 -0.155 0.000 1.192 155 Y CB 0.252 38.660 38.460 -0.086 0.000 1.275 155 Y HN 0.251 nan 8.280 nan 0.000 0.491 156 H N 1.764 120.988 119.070 0.256 0.000 2.745 156 H HA 0.085 4.658 4.556 0.028 0.000 0.373 156 H C 1.222 176.537 175.328 -0.021 0.000 1.226 156 H CA -0.067 56.052 56.048 0.118 0.000 1.435 156 H CB 0.724 30.580 29.762 0.156 0.000 1.461 156 H HN 0.720 nan 8.280 nan 0.000 0.616 157 M N 1.303 120.973 119.600 0.116 0.000 2.346 157 M HA -0.092 4.405 4.480 0.028 0.000 0.263 157 M C 2.160 178.150 176.300 -0.517 0.000 1.064 157 M CA 1.117 56.412 55.300 -0.009 0.000 1.083 157 M CB -1.281 31.466 32.600 0.245 0.000 1.399 157 M HN 0.788 nan 8.290 nan 0.000 0.435 158 G N -0.168 108.110 108.800 -0.869 0.000 2.432 158 G HA2 -0.172 3.805 3.960 0.028 0.000 0.219 158 G HA3 -0.172 3.805 3.960 0.028 0.000 0.219 158 G C 1.548 175.679 174.900 -1.282 0.000 1.135 158 G CA 1.300 45.254 45.100 -1.910 0.000 0.767 158 G HN 0.400 nan 8.290 nan 0.000 0.550 159 T N 0.994 115.036 114.554 -0.854 0.000 2.821 159 T HA -0.132 4.235 4.350 0.028 0.000 0.267 159 T C 2.818 177.138 174.700 -0.633 0.000 1.046 159 T CA 1.993 63.697 62.100 -0.661 0.000 1.139 159 T CB -0.511 67.838 68.868 -0.864 0.000 0.871 159 T HN 0.579 nan 8.240 nan 0.000 0.454 160 T N 0.911 115.151 114.554 -0.523 0.000 2.833 160 T HA 0.027 4.395 4.350 0.028 0.000 0.269 160 T C 2.209 176.677 174.700 -0.387 0.000 1.054 160 T CA 1.127 63.028 62.100 -0.331 0.000 1.135 160 T CB -0.471 68.316 68.868 -0.135 0.000 0.869 160 T HN 0.312 nan 8.240 nan 0.000 0.466 161 A N 1.599 124.029 122.820 -0.651 0.000 1.898 161 A HA -0.029 4.308 4.320 0.028 0.000 0.216 161 A C 2.474 179.847 177.584 -0.351 0.000 1.181 161 A CA 1.325 52.981 52.037 -0.634 0.000 0.620 161 A CB -0.550 17.709 19.000 -1.235 0.000 0.819 161 A HN 0.437 nan 8.150 nan 0.000 0.442 162 E N 0.745 120.744 120.200 -0.335 0.000 2.058 162 E HA -0.183 4.184 4.350 0.028 0.000 0.194 162 E C 1.798 178.311 176.600 -0.146 0.000 0.997 162 E CA 1.301 57.590 56.400 -0.186 0.000 0.801 162 E CB -0.491 29.106 29.700 -0.171 0.000 0.746 162 E HN 0.574 nan 8.360 nan 0.000 0.450 163 N N 0.392 118.978 118.700 -0.190 0.000 2.094 163 N HA -0.142 4.615 4.740 0.028 0.000 0.191 163 N C 1.975 177.464 175.510 -0.034 0.000 1.023 163 N CA 0.993 53.969 53.050 -0.123 0.000 0.857 163 N CB -0.511 37.885 38.487 -0.151 0.000 1.013 163 N HN 0.024 nan 8.380 nan 0.000 0.426 164 V N 1.102 120.994 119.914 -0.036 0.000 2.453 164 V HA -0.096 4.041 4.120 0.028 0.000 0.247 164 V C 2.343 178.519 176.094 0.136 0.000 1.048 164 V CA 1.525 63.873 62.300 0.081 0.000 1.049 164 V CB -0.883 30.912 31.823 -0.048 0.000 0.672 164 V HN 0.298 nan 8.190 nan 0.000 0.457 165 A N -0.144 122.689 122.820 0.020 0.000 1.902 165 A HA -0.232 4.105 4.320 0.028 0.000 0.217 165 A C 2.303 179.929 177.584 0.071 0.000 1.181 165 A CA 1.944 54.004 52.037 0.038 0.000 0.623 165 A CB -0.373 18.624 19.000 -0.005 0.000 0.818 165 A HN 0.532 nan 8.150 nan 0.000 0.443 166 K N -0.946 119.476 120.400 0.037 0.000 2.001 166 K HA -0.171 4.166 4.320 0.028 0.000 0.208 166 K C 2.414 179.029 176.600 0.025 0.000 1.048 166 K CA 1.539 57.837 56.287 0.019 0.000 0.932 166 K CB -0.225 32.267 32.500 -0.013 0.000 0.715 166 K HN 0.613 nan 8.250 nan 0.000 0.437 167 Q N -0.521 119.299 119.800 0.035 0.000 2.181 167 Q HA -0.177 4.180 4.340 0.028 0.000 0.205 167 Q C 0.926 176.833 176.000 -0.154 0.000 0.980 167 Q CA 1.508 57.281 55.803 -0.050 0.000 0.862 167 Q CB 0.083 28.812 28.738 -0.016 0.000 0.905 167 Q HN 0.387 nan 8.270 nan 0.000 0.429 168 W N 0.297 121.570 121.300 -0.046 0.000 3.220 168 W HA 0.250 4.928 4.660 0.030 0.000 0.328 168 W C -0.111 176.390 176.519 -0.031 0.000 1.205 168 W CA -0.254 57.067 57.345 -0.040 0.000 1.773 168 W CB 0.489 29.922 29.460 -0.045 0.000 1.086 168 W HN 0.089 nan 8.180 nan 0.000 0.622 169 Q N 0.577 120.450 119.800 0.123 0.000 2.452 169 Q HA -0.211 4.146 4.340 0.028 0.000 0.318 169 Q C -0.507 175.543 176.000 0.083 0.000 1.386 169 Q CA 0.443 56.288 55.803 0.070 0.000 0.872 169 Q CB -2.019 26.738 28.738 0.031 0.000 1.151 169 Q HN 0.322 nan 8.270 nan 0.000 0.417 170 L N 1.229 122.508 121.223 0.092 0.000 2.260 170 L HA 0.271 4.628 4.340 0.028 0.000 0.289 170 L C 1.052 177.950 176.870 0.048 0.000 1.057 170 L CA -0.366 54.514 54.840 0.067 0.000 0.811 170 L CB 1.101 43.187 42.059 0.046 0.000 1.184 170 L HN 0.216 nan 8.230 nan 0.000 0.429 171 S N 2.209 117.937 115.700 0.046 0.000 2.585 171 S HA 0.136 4.623 4.470 0.028 0.000 0.273 171 S C 1.060 175.687 174.600 0.045 0.000 1.339 171 S CA -0.653 57.572 58.200 0.042 0.000 1.028 171 S CB 1.514 64.739 63.200 0.041 0.000 0.906 171 S HN 0.697 nan 8.310 nan 0.000 0.528 172 R N 1.421 121.947 120.500 0.043 0.000 2.113 172 R HA -0.168 4.189 4.340 0.028 0.000 0.244 172 R C 1.285 177.618 176.300 0.054 0.000 1.142 172 R CA 2.495 58.624 56.100 0.049 0.000 0.953 172 R CB -1.187 29.138 30.300 0.042 0.000 0.860 172 R HN 0.826 nan 8.270 nan 0.000 0.438 173 D N -0.048 120.381 120.400 0.049 0.000 2.104 173 D HA -0.204 4.453 4.640 0.028 0.000 0.194 173 D C 1.725 178.065 176.300 0.067 0.000 0.994 173 D CA 1.717 55.748 54.000 0.052 0.000 0.830 173 D CB -0.316 40.510 40.800 0.044 0.000 0.959 173 D HN 0.564 nan 8.370 nan 0.000 0.452 174 E N 0.357 120.598 120.200 0.068 0.000 2.072 174 E HA -0.180 4.187 4.350 0.028 0.000 0.191 174 E C 1.998 178.668 176.600 0.117 0.000 0.985 174 E CA 0.806 57.258 56.400 0.086 0.000 0.801 174 E CB 0.114 29.856 29.700 0.070 0.000 0.750 174 E HN 0.291 nan 8.360 nan 0.000 0.452 175 Q N 0.140 119.996 119.800 0.093 0.000 2.046 175 Q HA -0.166 4.191 4.340 0.028 0.000 0.200 175 Q C 1.820 177.921 176.000 0.169 0.000 0.975 175 Q CA 1.534 57.402 55.803 0.109 0.000 0.836 175 Q CB 0.031 28.814 28.738 0.075 0.000 0.896 175 Q HN 0.291 nan 8.270 nan 0.000 0.428 176 D N 0.341 120.815 120.400 0.123 0.000 2.117 176 D HA -0.112 4.545 4.640 0.028 0.000 0.197 176 D C 1.741 178.104 176.300 0.104 0.000 0.987 176 D CA 1.288 55.351 54.000 0.106 0.000 0.829 176 D CB -0.199 40.644 40.800 0.072 0.000 0.961 176 D HN 0.255 nan 8.370 nan 0.000 0.460 177 A N 0.215 123.099 122.820 0.106 0.000 1.902 177 A HA -0.172 4.165 4.320 0.028 0.000 0.217 177 A C 2.135 179.775 177.584 0.092 0.000 1.181 177 A CA 0.971 53.057 52.037 0.083 0.000 0.623 177 A CB -1.059 17.988 19.000 0.079 0.000 0.818 177 A HN 0.254 nan 8.150 nan 0.000 0.443 178 F N 0.908 120.872 119.950 0.024 0.000 2.095 178 F HA -0.171 4.373 4.527 0.028 0.000 0.298 178 F C 2.562 178.373 175.800 0.018 0.000 1.104 178 F CA 1.508 59.522 58.000 0.023 0.000 1.232 178 F CB -0.305 38.713 39.000 0.030 0.000 0.987 178 F HN 0.261 nan 8.300 nan 0.000 0.475 179 A N -0.424 122.524 122.820 0.213 0.000 1.877 179 A HA -0.127 4.210 4.320 0.028 0.000 0.216 179 A C 2.271 179.848 177.584 -0.012 0.000 1.186 179 A CA 1.919 54.025 52.037 0.115 0.000 0.620 179 A CB -1.342 17.736 19.000 0.131 0.000 0.822 179 A HN 0.258 nan 8.150 nan 0.000 0.443 180 V N -0.041 119.867 119.914 -0.010 0.000 2.343 180 V HA -0.248 3.889 4.120 0.028 0.000 0.247 180 V C 3.057 179.102 176.094 -0.082 0.000 1.051 180 V CA 1.907 64.184 62.300 -0.038 0.000 1.036 180 V CB -1.311 30.502 31.823 -0.017 0.000 0.654 180 V HN 0.613 nan 8.190 nan 0.000 0.451 181 A N -0.656 122.092 122.820 -0.121 0.000 1.940 181 A HA -0.262 4.075 4.320 0.028 0.000 0.219 181 A C 2.561 180.021 177.584 -0.206 0.000 1.176 181 A CA 2.344 54.279 52.037 -0.170 0.000 0.631 181 A CB -0.790 18.075 19.000 -0.225 0.000 0.814 181 A HN 0.483 nan 8.150 nan 0.000 0.446 182 S N -1.147 114.392 115.700 -0.267 0.000 2.356 182 S HA -0.191 4.297 4.470 0.028 0.000 0.223 182 S C 2.223 176.755 174.600 -0.113 0.000 1.032 182 S CA 1.528 59.603 58.200 -0.208 0.000 1.005 182 S CB -0.372 62.718 63.200 -0.183 0.000 0.867 182 S HN 0.595 nan 8.310 nan 0.000 0.449 183 Q N 1.204 120.942 119.800 -0.104 0.000 2.061 183 Q HA -0.100 4.257 4.340 0.028 0.000 0.204 183 Q C 1.961 177.910 176.000 -0.085 0.000 0.984 183 Q CA 1.690 57.432 55.803 -0.103 0.000 0.846 183 Q CB -0.895 27.778 28.738 -0.108 0.000 0.902 183 Q HN 0.711 nan 8.270 nan 0.000 0.421 184 N N 0.199 118.853 118.700 -0.075 0.000 2.216 184 N HA -0.091 4.666 4.740 0.028 0.000 0.183 184 N C 1.755 177.236 175.510 -0.048 0.000 1.017 184 N CA 0.536 53.553 53.050 -0.055 0.000 0.861 184 N CB 0.068 38.525 38.487 -0.050 0.000 0.986 184 N HN 0.172 nan 8.380 nan 0.000 0.428 185 K N 0.841 121.205 120.400 -0.060 0.000 2.062 185 K HA 0.011 4.348 4.320 0.028 0.000 0.205 185 K C 2.132 178.722 176.600 -0.017 0.000 1.051 185 K CA 0.954 57.211 56.287 -0.051 0.000 0.941 185 K CB -0.028 32.431 32.500 -0.068 0.000 0.719 185 K HN 0.118 nan 8.250 nan 0.000 0.440 186 A N 1.534 124.366 122.820 0.019 0.000 1.930 186 A HA -0.215 4.122 4.320 0.028 0.000 0.217 186 A C 2.041 179.689 177.584 0.107 0.000 1.175 186 A CA 1.647 53.764 52.037 0.133 0.000 0.627 186 A CB -0.401 18.666 19.000 0.112 0.000 0.815 186 A HN 0.440 nan 8.150 nan 0.000 0.443 187 E N 0.139 120.346 120.200 0.013 0.000 2.077 187 E HA -0.104 4.263 4.350 0.028 0.000 0.193 187 E C 2.090 178.713 176.600 0.039 0.000 0.989 187 E CA 1.163 57.574 56.400 0.019 0.000 0.800 187 E CB -0.335 29.362 29.700 -0.006 0.000 0.746 187 E HN 0.480 nan 8.360 nan 0.000 0.452 188 A N 1.532 124.350 122.820 -0.004 0.000 1.873 188 A HA -0.185 4.152 4.320 0.028 0.000 0.218 188 A C 2.513 180.045 177.584 -0.087 0.000 1.193 188 A CA 2.332 54.349 52.037 -0.034 0.000 0.629 188 A CB -1.177 17.796 19.000 -0.044 0.000 0.826 188 A HN 0.471 nan 8.150 nan 0.000 0.447 189 A N -0.999 121.730 122.820 -0.152 0.000 1.908 189 A HA -0.255 4.082 4.320 0.028 0.000 0.218 189 A C 2.230 179.557 177.584 -0.428 0.000 1.181 189 A CA 2.043 53.862 52.037 -0.363 0.000 0.627 189 A CB -0.689 17.971 19.000 -0.566 0.000 0.818 189 A HN 0.704 nan 8.150 nan 0.000 0.445 190 Q N -0.270 119.410 119.800 -0.201 0.000 2.002 190 Q HA -0.233 4.124 4.340 0.028 0.000 0.204 190 Q C 2.075 178.082 176.000 0.011 0.000 0.988 190 Q CA 2.114 57.934 55.803 0.029 0.000 0.843 190 Q CB -0.183 28.706 28.738 0.251 0.000 0.908 190 Q HN 0.656 nan 8.270 nan 0.000 0.420 191 K N 0.063 120.478 120.400 0.025 0.000 2.103 191 K HA -0.160 4.177 4.320 0.028 0.000 0.207 191 K C 1.569 178.151 176.600 -0.029 0.000 1.048 191 K CA 1.414 57.708 56.287 0.011 0.000 0.930 191 K CB -0.018 32.494 32.500 0.018 0.000 0.716 191 K HN 0.298 nan 8.250 nan 0.000 0.444 192 D N -0.798 119.563 120.400 -0.065 0.000 2.371 192 D HA -0.019 4.638 4.640 0.028 0.000 0.221 192 D C 1.007 177.258 176.300 -0.083 0.000 0.986 192 D CA 1.010 54.965 54.000 -0.075 0.000 0.899 192 D CB 0.384 41.128 40.800 -0.093 0.000 0.902 192 D HN 0.453 nan 8.370 nan 0.000 0.530 193 G N 0.854 109.597 108.800 -0.095 0.000 2.141 193 G HA2 -0.334 3.643 3.960 0.028 0.000 0.231 193 G HA3 -0.334 3.643 3.960 0.028 0.000 0.231 193 G C 1.157 175.983 174.900 -0.124 0.000 0.984 193 G CA 0.060 45.114 45.100 -0.076 0.000 0.660 193 G HN 0.307 nan 8.290 nan 0.000 0.525 194 R N -0.961 119.390 120.500 -0.249 0.000 2.235 194 R HA 0.121 4.478 4.340 0.028 0.000 0.213 194 R C 1.586 177.714 176.300 -0.287 0.000 1.059 194 R CA 1.145 57.066 56.100 -0.299 0.000 0.997 194 R CB -0.222 29.847 30.300 -0.385 0.000 0.884 194 R HN 0.443 nan 8.270 nan 0.000 0.462 195 F N 0.617 120.549 119.950 -0.030 0.000 2.789 195 F HA 0.118 4.659 4.527 0.025 0.000 0.300 195 F C 2.111 177.855 175.800 -0.093 0.000 1.132 195 F CA 0.002 57.972 58.000 -0.049 0.000 1.404 195 F CB -0.268 38.719 39.000 -0.021 0.000 1.114 195 F HN -0.148 nan 8.300 nan 0.000 0.584 196 K N 0.774 121.199 120.400 0.042 0.000 2.044 196 K HA -0.211 4.126 4.320 0.028 0.000 0.210 196 K C 1.483 178.014 176.600 -0.115 0.000 1.049 196 K CA 2.054 58.331 56.287 -0.017 0.000 0.927 196 K CB -0.141 32.343 32.500 -0.027 0.000 0.713 196 K HN 0.088 nan 8.250 nan 0.000 0.443 197 D N 0.429 120.704 120.400 -0.207 0.000 2.117 197 D HA -0.194 4.463 4.640 0.028 0.000 0.197 197 D C 1.896 177.729 176.300 -0.779 0.000 0.987 197 D CA 1.647 55.393 54.000 -0.424 0.000 0.829 197 D CB -0.110 40.412 40.800 -0.465 0.000 0.961 197 D HN 0.600 nan 8.370 nan 0.000 0.460 198 E N 0.493 120.237 120.200 -0.760 0.000 2.122 198 E HA -0.052 4.315 4.350 0.028 0.000 0.190 198 E C 0.903 177.372 176.600 -0.218 0.000 0.977 198 E CA 0.183 56.178 56.400 -0.674 0.000 0.820 198 E CB -0.049 29.532 29.700 -0.199 0.000 0.770 198 E HN 0.195 nan 8.360 nan 0.000 0.462 199 I N 2.899 123.400 120.570 -0.114 0.000 2.533 199 I HA 0.027 4.214 4.170 0.028 0.000 0.284 199 I C -0.110 175.996 176.117 -0.018 0.000 1.109 199 I CA -0.397 60.889 61.300 -0.023 0.000 1.412 199 I CB 1.435 39.452 38.000 0.027 0.000 1.396 199 I HN 0.006 nan 8.210 nan 0.000 0.543 200 V N 9.432 129.359 119.914 0.021 0.000 2.427 200 V HA 0.444 4.581 4.120 0.028 0.000 0.286 200 V C -2.192 173.956 176.094 0.090 0.000 1.034 200 V CA -2.033 60.292 62.300 0.041 0.000 0.893 200 V CB 1.697 33.548 31.823 0.047 0.000 0.982 200 V HN 0.524 nan 8.190 nan 0.000 0.452 201 P HA 0.213 nan 4.420 nan 0.000 0.269 201 P C -1.425 175.974 177.300 0.166 0.000 1.209 201 P CA 0.196 63.368 63.100 0.120 0.000 0.776 201 P CB 0.242 31.981 31.700 0.065 0.000 0.876 202 F N 3.282 123.284 119.950 0.087 0.000 2.493 202 F HA 0.464 5.000 4.527 0.016 0.000 0.329 202 F C -0.686 175.178 175.800 0.106 0.000 1.126 202 F CA -0.982 57.062 58.000 0.073 0.000 0.937 202 F CB 0.954 39.977 39.000 0.038 0.000 1.146 202 F HN 0.093 nan 8.300 nan 0.000 0.442 203 I N 7.525 127.675 120.570 -0.699 0.000 2.297 203 I HA 0.203 4.390 4.170 0.028 0.000 0.291 203 I C -0.529 175.300 176.117 -0.479 0.000 1.033 203 I CA -0.664 60.385 61.300 -0.419 0.000 1.253 203 I CB 1.036 38.837 38.000 -0.331 0.000 1.396 203 I HN 0.242 nan 8.210 nan 0.000 0.476 204 V N 7.868 127.773 119.914 -0.015 0.000 2.372 204 V HA 0.141 4.278 4.120 0.028 0.000 0.261 204 V C 0.678 176.803 176.094 0.052 0.000 1.055 204 V CA -0.701 61.699 62.300 0.166 0.000 0.930 204 V CB 0.384 32.387 31.823 0.301 0.000 1.031 204 V HN 0.603 nan 8.190 nan 0.000 0.479 205 K N 4.061 124.475 120.400 0.023 0.000 2.297 205 K HA 0.535 4.872 4.320 0.028 0.000 0.286 205 K C 0.588 177.208 176.600 0.033 0.000 1.053 205 K CA -0.044 56.247 56.287 0.006 0.000 0.940 205 K CB 1.742 34.235 32.500 -0.012 0.000 1.019 205 K HN 0.800 nan 8.250 nan 0.000 0.475 206 G N 1.568 110.382 108.800 0.023 0.000 3.122 206 G HA2 0.239 4.216 3.960 0.028 0.000 0.180 206 G HA3 0.239 4.216 3.960 0.028 0.000 0.180 206 G C 0.405 175.314 174.900 0.014 0.000 1.279 206 G CA -0.361 44.753 45.100 0.024 0.000 0.987 206 G HN 0.498 nan 8.290 nan 0.000 0.589 207 R N -0.734 119.774 120.500 0.012 0.000 2.197 207 R HA 0.274 4.631 4.340 0.028 0.000 0.188 207 R C 1.718 178.022 176.300 0.005 0.000 1.015 207 R CA 0.184 56.289 56.100 0.008 0.000 1.132 207 R CB -0.590 29.715 30.300 0.008 0.000 1.134 207 R HN 0.358 nan 8.270 nan 0.000 0.560 208 K N 1.078 121.482 120.400 0.006 0.000 2.525 208 K HA 0.138 4.475 4.320 0.028 0.000 0.192 208 K C -0.133 176.469 176.600 0.004 0.000 1.029 208 K CA 0.653 56.943 56.287 0.004 0.000 1.029 208 K CB 0.325 32.827 32.500 0.004 0.000 0.814 208 K HN 0.478 nan 8.250 nan 0.000 0.503 209 G N 0.050 108.853 108.800 0.005 0.000 2.337 209 G HA2 -0.032 3.945 3.960 0.028 0.000 0.310 209 G HA3 -0.032 3.945 3.960 0.028 0.000 0.310 209 G C -2.048 172.855 174.900 0.005 0.000 1.534 209 G CA -1.091 44.011 45.100 0.003 0.000 0.982 209 G HN -0.040 nan 8.290 nan 0.000 0.672 210 D N -0.193 120.207 120.400 -0.001 0.000 2.255 210 D HA 0.650 5.307 4.640 0.028 0.000 0.249 210 D C 0.172 176.474 176.300 0.004 0.000 1.078 210 D CA 0.223 54.220 54.000 -0.004 0.000 0.896 210 D CB 1.803 42.588 40.800 -0.024 0.000 1.194 210 D HN 0.412 nan 8.370 nan 0.000 0.429 211 I N 1.030 121.611 120.570 0.018 0.000 2.436 211 I HA 0.157 4.344 4.170 0.028 0.000 0.289 211 I C -0.042 176.103 176.117 0.047 0.000 1.010 211 I CA -0.484 60.835 61.300 0.032 0.000 1.098 211 I CB 2.057 40.084 38.000 0.045 0.000 1.266 211 I HN 0.036 nan 8.210 nan 0.000 0.434 212 T N 5.756 120.333 114.554 0.038 0.000 2.743 212 T HA 0.392 4.759 4.350 0.028 0.000 0.293 212 T C -0.195 174.559 174.700 0.090 0.000 0.945 212 T CA -0.361 61.771 62.100 0.053 0.000 1.030 212 T CB 0.953 69.835 68.868 0.025 0.000 0.912 212 T HN 0.167 nan 8.240 nan 0.000 0.483 213 V N 4.847 124.863 119.914 0.171 0.000 2.347 213 V HA 0.373 4.510 4.120 0.028 0.000 0.280 213 V C 0.193 176.401 176.094 0.190 0.000 1.021 213 V CA -0.697 61.705 62.300 0.170 0.000 0.847 213 V CB 1.297 33.258 31.823 0.231 0.000 0.990 213 V HN 1.016 nan 8.190 nan 0.000 0.444 214 D N 2.690 123.159 120.400 0.114 0.000 2.562 214 D HA 0.334 4.991 4.640 0.028 0.000 0.246 214 D C 0.100 176.449 176.300 0.082 0.000 1.347 214 D CA 0.098 54.161 54.000 0.106 0.000 0.800 214 D CB 0.773 41.622 40.800 0.081 0.000 1.111 214 D HN 0.539 nan 8.370 nan 0.000 0.508 215 A N 0.187 123.046 122.820 0.065 0.000 2.342 215 A HA 0.492 4.829 4.320 0.028 0.000 0.323 215 A C -0.532 177.068 177.584 0.027 0.000 1.125 215 A CA -0.728 51.347 52.037 0.063 0.000 0.785 215 A CB 0.951 19.993 19.000 0.070 0.000 1.221 215 A HN 0.015 nan 8.150 nan 0.000 0.463 216 D N 2.206 122.612 120.400 0.011 0.000 2.349 216 D HA 0.048 4.705 4.640 0.028 0.000 0.266 216 D C 1.084 177.381 176.300 -0.005 0.000 1.293 216 D CA 0.527 54.504 54.000 -0.038 0.000 0.926 216 D CB 0.867 41.584 40.800 -0.138 0.000 1.090 216 D HN 0.784 nan 8.370 nan 0.000 0.502 217 E N 1.871 122.065 120.200 -0.011 0.000 2.478 217 E HA -0.170 4.197 4.350 0.028 0.000 0.194 217 E C 1.227 177.862 176.600 0.058 0.000 1.045 217 E CA 0.136 56.542 56.400 0.010 0.000 0.868 217 E CB -0.065 29.612 29.700 -0.038 0.000 0.885 217 E HN 0.428 nan 8.360 nan 0.000 0.505 218 Y N 1.821 122.079 120.300 -0.070 0.000 2.457 218 Y HA 0.205 4.772 4.550 0.028 0.000 0.292 218 Y C 0.534 176.387 175.900 -0.078 0.000 1.125 218 Y CA -0.516 57.549 58.100 -0.058 0.000 1.254 218 Y CB 0.220 38.652 38.460 -0.047 0.000 1.012 218 Y HN -0.080 nan 8.280 nan 0.000 0.555 219 I N 3.440 123.917 120.570 -0.153 0.000 2.664 219 I HA -0.078 4.109 4.170 0.028 0.000 0.284 219 I C 0.275 176.153 176.117 -0.398 0.000 1.154 219 I CA 0.534 61.668 61.300 -0.276 0.000 1.402 219 I CB 0.159 38.026 38.000 -0.222 0.000 1.395 219 I HN -0.010 nan 8.210 nan 0.000 0.545 220 R N 6.361 126.637 120.500 -0.374 0.000 2.298 220 R HA 0.259 4.616 4.340 0.028 0.000 0.310 220 R C -0.316 175.796 176.300 -0.312 0.000 1.068 220 R CA -0.548 55.378 56.100 -0.290 0.000 0.957 220 R CB 0.550 30.722 30.300 -0.215 0.000 1.003 220 R HN 0.519 nan 8.270 nan 0.000 0.454 221 H N 0.638 119.678 119.070 -0.050 0.000 2.502 221 H HA 0.104 4.677 4.556 0.028 0.000 0.327 221 H C 1.231 176.541 175.328 -0.032 0.000 1.099 221 H CA 0.300 56.329 56.048 -0.033 0.000 1.323 221 H CB 1.666 31.415 29.762 -0.023 0.000 1.450 221 H HN 0.951 nan 8.280 nan 0.000 0.502 222 G N 2.099 110.946 108.800 0.078 0.000 2.273 222 G HA2 -0.242 3.735 3.960 0.028 0.000 0.280 222 G HA3 -0.242 3.735 3.960 0.028 0.000 0.280 222 G C 0.473 175.377 174.900 0.006 0.000 1.047 222 G CA 0.132 45.254 45.100 0.036 0.000 0.869 222 G HN 0.920 nan 8.290 nan 0.000 0.502 223 A N 0.372 123.182 122.820 -0.018 0.000 2.488 223 A HA 0.647 4.984 4.320 0.028 0.000 0.249 223 A C 1.040 178.612 177.584 -0.020 0.000 1.083 223 A CA 1.155 53.173 52.037 -0.032 0.000 0.768 223 A CB 0.205 19.169 19.000 -0.060 0.000 1.017 223 A HN 1.811 nan 8.150 nan 0.000 0.496 224 T N 0.702 115.248 114.554 -0.013 0.000 2.945 224 T HA 0.437 4.804 4.350 0.028 0.000 0.286 224 T C 0.923 175.621 174.700 -0.003 0.000 1.025 224 T CA -0.569 61.527 62.100 -0.006 0.000 1.039 224 T CB 1.036 69.903 68.868 -0.002 0.000 1.068 224 T HN 0.551 nan 8.240 nan 0.000 0.497 225 L N 0.990 122.215 121.223 0.002 0.000 2.083 225 L HA 0.053 4.410 4.340 0.028 0.000 0.209 225 L C 2.100 178.976 176.870 0.011 0.000 1.083 225 L CA 2.058 56.903 54.840 0.009 0.000 0.752 225 L CB -1.099 40.968 42.059 0.012 0.000 0.899 225 L HN 0.962 nan 8.230 nan 0.000 0.433 226 D N -1.148 119.257 120.400 0.008 0.000 2.123 226 D HA -0.225 4.432 4.640 0.028 0.000 0.196 226 D C 2.324 178.629 176.300 0.008 0.000 0.992 226 D CA 1.519 55.524 54.000 0.009 0.000 0.833 226 D CB -0.032 40.772 40.800 0.006 0.000 0.954 226 D HN 0.556 nan 8.370 nan 0.000 0.455 227 S N -0.849 114.854 115.700 0.005 0.000 2.399 227 S HA -0.161 4.326 4.470 0.028 0.000 0.231 227 S C 1.970 176.574 174.600 0.007 0.000 1.022 227 S CA 0.803 59.004 58.200 0.003 0.000 0.983 227 S CB -0.321 62.876 63.200 -0.004 0.000 0.803 227 S HN 0.175 nan 8.310 nan 0.000 0.480 228 M N 1.840 121.446 119.600 0.011 0.000 2.156 228 M HA 0.228 4.725 4.480 0.028 0.000 0.264 228 M C 2.660 178.975 176.300 0.026 0.000 1.067 228 M CA 1.486 56.798 55.300 0.022 0.000 1.131 228 M CB -1.851 30.767 32.600 0.030 0.000 1.368 228 M HN 0.541 nan 8.290 nan 0.000 0.416 229 A N -0.057 122.776 122.820 0.023 0.000 2.066 229 A HA -0.101 4.236 4.320 0.028 0.000 0.218 229 A C 2.170 179.765 177.584 0.018 0.000 1.157 229 A CA 1.238 53.289 52.037 0.023 0.000 0.670 229 A CB -0.434 18.578 19.000 0.020 0.000 0.804 229 A HN 0.459 nan 8.150 nan 0.000 0.453 230 K N -0.655 119.754 120.400 0.014 0.000 2.426 230 K HA 0.261 4.598 4.320 0.028 0.000 0.193 230 K C -0.258 176.348 176.600 0.009 0.000 1.028 230 K CA -0.197 56.097 56.287 0.010 0.000 1.047 230 K CB -0.049 32.456 32.500 0.008 0.000 0.821 230 K HN 0.427 nan 8.250 nan 0.000 0.513 231 L N 1.700 122.930 121.223 0.012 0.000 2.417 231 L HA 0.181 4.538 4.340 0.028 0.000 0.268 231 L C 0.467 177.340 176.870 0.005 0.000 1.158 231 L CA -0.408 54.436 54.840 0.007 0.000 0.819 231 L CB 0.602 42.669 42.059 0.013 0.000 1.112 231 L HN 0.012 nan 8.230 nan 0.000 0.458 232 R N 1.955 122.451 120.500 -0.006 0.000 2.531 232 R HA 0.325 4.682 4.340 0.028 0.000 0.273 232 R C -2.271 174.017 176.300 -0.021 0.000 1.070 232 R CA -1.787 54.307 56.100 -0.011 0.000 1.112 232 R CB 0.187 30.476 30.300 -0.018 0.000 1.049 232 R HN 0.328 nan 8.270 nan 0.000 0.508 233 P HA -0.028 nan 4.420 nan 0.000 0.265 233 P C -0.413 176.830 177.300 -0.095 0.000 1.193 233 P CA 0.338 63.428 63.100 -0.016 0.000 0.765 233 P CB 0.818 32.526 31.700 0.013 0.000 0.823 234 A N 1.763 124.456 122.820 -0.212 0.000 2.195 234 A HA 0.156 4.493 4.320 0.028 0.000 0.210 234 A C 0.821 177.932 177.584 -0.788 0.000 1.165 234 A CA 0.728 52.438 52.037 -0.545 0.000 0.806 234 A CB -0.622 17.905 19.000 -0.787 0.000 0.847 234 A HN 0.500 nan 8.150 nan 0.000 0.482 235 F N -1.136 118.835 119.950 0.035 0.000 2.819 235 F HA 0.287 4.830 4.527 0.028 0.000 0.325 235 F C -0.018 175.778 175.800 -0.007 0.000 1.041 235 F CA -0.441 57.575 58.000 0.026 0.000 1.184 235 F CB 0.778 39.774 39.000 -0.007 0.000 1.019 235 F HN 0.136 nan 8.300 nan 0.000 0.590 236 D N -0.440 120.035 120.400 0.124 0.000 2.970 236 D HA 0.256 4.913 4.640 0.028 0.000 0.230 236 D C 0.355 176.675 176.300 0.034 0.000 1.276 236 D CA -0.345 53.692 54.000 0.061 0.000 0.910 236 D CB 1.715 42.539 40.800 0.040 0.000 1.590 236 D HN -0.289 nan 8.370 nan 0.000 0.551 237 K N 1.230 121.643 120.400 0.021 0.000 2.280 237 K HA -0.066 4.271 4.320 0.028 0.000 0.202 237 K C 1.080 177.688 176.600 0.013 0.000 1.047 237 K CA 1.143 57.437 56.287 0.012 0.000 0.942 237 K CB 0.091 32.597 32.500 0.010 0.000 0.739 237 K HN 0.626 nan 8.250 nan 0.000 0.457 238 E N -0.908 119.300 120.200 0.014 0.000 2.496 238 E HA 0.177 4.544 4.350 0.028 0.000 0.202 238 E C 0.472 177.082 176.600 0.016 0.000 1.021 238 E CA -0.384 56.024 56.400 0.013 0.000 1.015 238 E CB 0.400 30.106 29.700 0.009 0.000 1.102 238 E HN 0.099 nan 8.360 nan 0.000 0.452 239 G N 0.502 109.317 108.800 0.024 0.000 2.568 239 G HA2 0.295 4.272 3.960 0.028 0.000 0.293 239 G HA3 0.295 4.272 3.960 0.028 0.000 0.293 239 G C 0.699 175.623 174.900 0.039 0.000 1.347 239 G CA 0.240 45.359 45.100 0.032 0.000 1.039 239 G HN 0.152 nan 8.290 nan 0.000 0.523 240 T N -3.702 110.881 114.554 0.049 0.000 2.958 240 T HA 0.224 4.591 4.350 0.028 0.000 0.256 240 T C 0.522 175.274 174.700 0.086 0.000 0.983 240 T CA -0.009 62.125 62.100 0.056 0.000 0.924 240 T CB 0.136 69.030 68.868 0.044 0.000 1.136 240 T HN 0.248 nan 8.240 nan 0.000 0.506 241 V N 3.781 123.769 119.914 0.124 0.000 2.498 241 V HA 0.626 4.763 4.120 0.028 0.000 0.279 241 V C 0.640 176.875 176.094 0.235 0.000 1.048 241 V CA -0.108 62.317 62.300 0.210 0.000 0.967 241 V CB 0.816 32.785 31.823 0.244 0.000 0.988 241 V HN 0.779 nan 8.190 nan 0.000 0.473 242 T N 1.177 115.865 114.554 0.223 0.000 2.812 242 T HA 0.664 5.031 4.350 0.028 0.000 0.294 242 T C 0.889 175.683 174.700 0.158 0.000 1.159 242 T CA -0.047 62.126 62.100 0.121 0.000 1.008 242 T CB 1.899 70.811 68.868 0.074 0.000 1.289 242 T HN 0.650 nan 8.240 nan 0.000 0.514 243 A N 0.284 123.146 122.820 0.071 0.000 1.972 243 A HA 0.219 4.556 4.320 0.028 0.000 0.219 243 A C 2.237 179.883 177.584 0.103 0.000 1.169 243 A CA 2.009 54.097 52.037 0.085 0.000 0.635 243 A CB -1.526 17.495 19.000 0.035 0.000 0.810 243 A HN 1.188 nan 8.150 nan 0.000 0.446 244 G N 0.539 109.388 108.800 0.082 0.000 2.408 244 G HA2 -0.154 3.823 3.960 0.028 0.000 0.215 244 G HA3 -0.154 3.823 3.960 0.028 0.000 0.215 244 G C 1.066 176.021 174.900 0.091 0.000 1.156 244 G CA 1.026 46.165 45.100 0.065 0.000 0.793 244 G HN 0.769 nan 8.290 nan 0.000 0.535 245 N N 0.170 118.949 118.700 0.132 0.000 2.230 245 N HA 0.452 5.209 4.740 0.028 0.000 0.202 245 N C 0.389 176.020 175.510 0.201 0.000 1.119 245 N CA 0.262 53.411 53.050 0.165 0.000 0.851 245 N CB 0.414 39.000 38.487 0.164 0.000 0.990 245 N HN 0.291 nan 8.380 nan 0.000 0.497 246 A N -0.626 122.310 122.820 0.194 0.000 2.311 246 A HA 0.687 5.024 4.320 0.028 0.000 0.334 246 A C 0.320 177.910 177.584 0.011 0.000 1.139 246 A CA -0.647 51.443 52.037 0.088 0.000 0.830 246 A CB 1.015 20.145 19.000 0.218 0.000 1.234 246 A HN 0.203 nan 8.150 nan 0.000 0.483 247 S N -0.857 114.757 115.700 -0.144 0.000 2.633 247 S HA 0.560 5.047 4.470 0.028 0.000 0.257 247 S C 0.729 175.325 174.600 -0.006 0.000 1.265 247 S CA 0.282 58.472 58.200 -0.016 0.000 0.980 247 S CB 0.434 63.597 63.200 -0.062 0.000 1.017 247 S HN 1.322 nan 8.310 nan 0.000 0.577 248 G N -0.487 108.267 108.800 -0.076 0.000 3.075 248 G HA2 0.610 4.587 3.960 0.028 0.000 0.253 248 G HA3 0.610 4.587 3.960 0.028 0.000 0.253 248 G C -1.458 173.239 174.900 -0.338 0.000 1.353 248 G CA -0.886 44.044 45.100 -0.283 0.000 1.051 248 G HN 0.688 nan 8.290 nan 0.000 0.553 249 L N 0.809 121.777 121.223 -0.425 0.000 2.264 249 L HA 0.482 4.839 4.340 0.028 0.000 0.289 249 L C -0.561 176.144 176.870 -0.276 0.000 1.044 249 L CA -0.573 54.004 54.840 -0.438 0.000 0.807 249 L CB 1.190 42.719 42.059 -0.884 0.000 1.192 249 L HN 0.466 nan 8.230 nan 0.000 0.425 250 N N 1.103 119.707 118.700 -0.160 0.000 2.610 250 N HA 0.498 5.255 4.740 0.028 0.000 0.264 250 N C -1.851 173.664 175.510 0.008 0.000 1.348 250 N CA -0.923 52.079 53.050 -0.079 0.000 0.819 250 N CB 1.900 40.293 38.487 -0.157 0.000 1.521 250 N HN 0.391 nan 8.380 nan 0.000 0.497 251 D N -0.392 120.047 120.400 0.065 0.000 2.481 251 D HA 0.767 5.424 4.640 0.028 0.000 0.244 251 D C -0.193 176.188 176.300 0.135 0.000 1.057 251 D CA -0.312 53.753 54.000 0.107 0.000 0.848 251 D CB 1.946 42.876 40.800 0.215 0.000 1.388 251 D HN 0.656 nan 8.370 nan 0.000 0.475 252 G N -0.799 108.002 108.800 0.001 0.000 2.338 252 G HA2 0.616 4.593 3.960 0.028 0.000 0.295 252 G HA3 0.616 4.593 3.960 0.028 0.000 0.295 252 G C -1.945 172.883 174.900 -0.121 0.000 1.461 252 G CA -0.293 44.776 45.100 -0.051 0.000 0.817 252 G HN 0.608 nan 8.290 nan 0.000 0.556 253 A N -1.051 121.690 122.820 -0.132 0.000 2.527 253 A HA 1.168 5.505 4.320 0.028 0.000 0.293 253 A C -0.219 177.332 177.584 -0.055 0.000 1.117 253 A CA 0.148 52.125 52.037 -0.101 0.000 0.723 253 A CB 1.686 20.607 19.000 -0.132 0.000 1.313 253 A HN 2.659 nan 8.150 nan 0.000 0.411 254 A N -0.714 122.083 122.820 -0.039 0.000 2.605 254 A HA 0.991 5.328 4.320 0.028 0.000 0.294 254 A C -0.590 176.986 177.584 -0.014 0.000 1.062 254 A CA 0.167 52.198 52.037 -0.011 0.000 0.682 254 A CB 0.792 19.794 19.000 0.004 0.000 1.278 254 A HN 2.723 nan 8.150 nan 0.000 0.410 255 A N -0.344 122.479 122.820 0.004 0.000 2.581 255 A HA 1.066 5.403 4.320 0.028 0.000 0.290 255 A C -0.587 177.001 177.584 0.008 0.000 1.119 255 A CA -0.023 52.008 52.037 -0.011 0.000 0.670 255 A CB 0.820 19.805 19.000 -0.025 0.000 1.280 255 A HN 2.685 nan 8.150 nan 0.000 0.425 256 A N -0.253 122.558 122.820 -0.015 0.000 2.475 256 A HA 0.757 5.094 4.320 0.028 0.000 0.301 256 A C -1.381 176.188 177.584 -0.024 0.000 1.059 256 A CA -0.378 51.650 52.037 -0.014 0.000 0.710 256 A CB 1.299 20.282 19.000 -0.028 0.000 1.288 256 A HN 1.739 nan 8.150 nan 0.000 0.408 257 L N 2.503 123.716 121.223 -0.016 0.000 2.296 257 L HA 0.715 5.072 4.340 0.028 0.000 0.286 257 L C -1.419 175.438 176.870 -0.022 0.000 1.023 257 L CA -0.650 54.180 54.840 -0.018 0.000 0.812 257 L CB 0.830 42.886 42.059 -0.005 0.000 1.223 257 L HN 0.681 nan 8.230 nan 0.000 0.421 258 L N 6.360 127.568 121.223 -0.026 0.000 2.334 258 L HA 0.703 5.060 4.340 0.028 0.000 0.276 258 L C -0.180 176.681 176.870 -0.015 0.000 1.014 258 L CA -0.623 54.202 54.840 -0.024 0.000 0.815 258 L CB 1.853 43.891 42.059 -0.035 0.000 1.268 258 L HN 0.746 nan 8.230 nan 0.000 0.428 259 M N 0.053 119.646 119.600 -0.011 0.000 2.880 259 M HA 0.495 4.992 4.480 0.028 0.000 0.269 259 M C -0.553 175.746 176.300 -0.002 0.000 1.248 259 M CA -0.781 54.516 55.300 -0.004 0.000 0.821 259 M CB 2.040 34.639 32.600 -0.002 0.000 1.650 259 M HN 0.462 nan 8.290 nan 0.000 0.479 260 S N -0.381 115.320 115.700 0.002 0.000 2.584 260 S HA 0.118 4.605 4.470 0.028 0.000 0.270 260 S C 0.698 175.301 174.600 0.006 0.000 1.346 260 S CA 0.451 58.654 58.200 0.005 0.000 1.018 260 S CB 1.195 64.400 63.200 0.008 0.000 0.899 260 S HN 0.972 nan 8.310 nan 0.000 0.542 261 E N 1.880 122.085 120.200 0.008 0.000 2.085 261 E HA -0.170 4.197 4.350 0.028 0.000 0.194 261 E C 2.077 178.682 176.600 0.009 0.000 0.994 261 E CA 1.280 57.685 56.400 0.009 0.000 0.801 261 E CB -0.606 29.102 29.700 0.013 0.000 0.743 261 E HN 0.867 nan 8.360 nan 0.000 0.453 262 A N 0.914 123.740 122.820 0.009 0.000 1.930 262 A HA -0.221 4.116 4.320 0.028 0.000 0.217 262 A C 2.040 179.629 177.584 0.007 0.000 1.175 262 A CA 1.633 53.675 52.037 0.009 0.000 0.627 262 A CB -0.539 18.467 19.000 0.009 0.000 0.815 262 A HN 0.451 nan 8.150 nan 0.000 0.443 263 E N -0.051 120.153 120.200 0.007 0.000 2.072 263 E HA -0.085 4.282 4.350 0.028 0.000 0.191 263 E C 2.100 178.703 176.600 0.005 0.000 0.985 263 E CA 1.070 57.474 56.400 0.006 0.000 0.801 263 E CB -0.291 29.412 29.700 0.005 0.000 0.750 263 E HN 0.514 nan 8.360 nan 0.000 0.452 264 A N 0.426 123.248 122.820 0.005 0.000 1.908 264 A HA -0.231 4.106 4.320 0.028 0.000 0.218 264 A C 2.372 179.959 177.584 0.005 0.000 1.181 264 A CA 1.979 54.018 52.037 0.004 0.000 0.627 264 A CB -1.017 17.984 19.000 0.003 0.000 0.818 264 A HN 0.348 nan 8.150 nan 0.000 0.445 265 S N -0.797 114.907 115.700 0.006 0.000 2.368 265 S HA -0.191 4.296 4.470 0.028 0.000 0.225 265 S C 2.195 176.799 174.600 0.007 0.000 1.030 265 S CA 1.443 59.647 58.200 0.007 0.000 0.999 265 S CB -0.355 62.850 63.200 0.008 0.000 0.844 265 S HN 0.617 nan 8.310 nan 0.000 0.459 266 R N 0.314 120.818 120.500 0.006 0.000 2.091 266 R HA 0.009 4.366 4.340 0.028 0.000 0.238 266 R C 2.449 178.753 176.300 0.006 0.000 1.136 266 R CA 1.447 57.550 56.100 0.006 0.000 0.959 266 R CB -0.276 30.028 30.300 0.006 0.000 0.856 266 R HN 0.394 nan 8.270 nan 0.000 0.437 267 R N -0.460 120.043 120.500 0.006 0.000 2.276 267 R HA 0.034 4.391 4.340 0.028 0.000 0.203 267 R C 1.013 177.317 176.300 0.007 0.000 1.017 267 R CA 0.574 56.677 56.100 0.006 0.000 1.010 267 R CB 0.251 30.555 30.300 0.006 0.000 0.900 267 R HN 0.414 nan 8.270 nan 0.000 0.469 268 G N 1.605 110.408 108.800 0.007 0.000 2.176 268 G HA2 -0.280 3.697 3.960 0.028 0.000 0.252 268 G HA3 -0.280 3.697 3.960 0.028 0.000 0.252 268 G C 0.107 175.011 174.900 0.008 0.000 1.024 268 G CA -0.086 45.018 45.100 0.007 0.000 0.755 268 G HN 0.241 nan 8.290 nan 0.000 0.507 269 I N 0.076 120.650 120.570 0.007 0.000 2.474 269 I HA 0.287 4.474 4.170 0.028 0.000 0.287 269 I C 0.696 176.816 176.117 0.005 0.000 1.048 269 I CA -0.590 60.714 61.300 0.007 0.000 1.383 269 I CB 1.432 39.435 38.000 0.005 0.000 1.412 269 I HN 0.093 nan 8.210 nan 0.000 0.531 270 Q N 9.015 128.818 119.800 0.005 0.000 2.441 270 Q HA 0.352 4.709 4.340 0.028 0.000 0.234 270 Q C -2.428 173.567 176.000 -0.009 0.000 1.078 270 Q CA -2.027 53.777 55.803 0.001 0.000 0.907 270 Q CB 0.528 29.269 28.738 0.005 0.000 1.269 270 Q HN 0.213 nan 8.270 nan 0.000 0.502 271 P HA 0.001 nan 4.420 nan 0.000 0.272 271 P C 0.144 177.415 177.300 -0.049 0.000 1.223 271 P CA -0.499 62.585 63.100 -0.027 0.000 0.784 271 P CB 0.798 32.487 31.700 -0.018 0.000 0.923 272 L N 0.311 121.482 121.223 -0.087 0.000 2.362 272 L HA 0.196 4.553 4.340 0.028 0.000 0.219 272 L C 1.331 178.146 176.870 -0.092 0.000 1.134 272 L CA 1.459 56.213 54.840 -0.143 0.000 0.807 272 L CB -1.574 40.332 42.059 -0.255 0.000 0.927 272 L HN 0.773 nan 8.230 nan 0.000 0.447 273 G N -1.427 107.343 108.800 -0.050 0.000 2.321 273 G HA2 0.261 4.238 3.960 0.028 0.000 0.298 273 G HA3 0.261 4.238 3.960 0.028 0.000 0.298 273 G C -1.307 173.596 174.900 0.005 0.000 1.385 273 G CA -0.932 44.162 45.100 -0.011 0.000 0.856 273 G HN -0.001 nan 8.290 nan 0.000 0.584 274 R N -0.161 120.358 120.500 0.033 0.000 2.460 274 R HA 0.670 5.027 4.340 0.028 0.000 0.303 274 R C -0.316 176.007 176.300 0.038 0.000 0.968 274 R CA -0.876 55.245 56.100 0.034 0.000 0.889 274 R CB 0.922 31.250 30.300 0.047 0.000 1.123 274 R HN 0.403 nan 8.270 nan 0.000 0.455 275 I N 6.485 127.068 120.570 0.021 0.000 2.329 275 I HA 0.004 4.191 4.170 0.028 0.000 0.295 275 I C 1.518 177.638 176.117 0.006 0.000 1.109 275 I CA -0.253 61.058 61.300 0.019 0.000 1.297 275 I CB 1.452 39.462 38.000 0.016 0.000 1.433 275 I HN 0.631 nan 8.210 nan 0.000 0.509 276 V N 3.555 123.443 119.914 -0.043 0.000 2.788 276 V HA 0.093 4.230 4.120 0.028 0.000 0.251 276 V C 0.772 176.780 176.094 -0.142 0.000 1.068 276 V CA 1.388 63.615 62.300 -0.122 0.000 1.090 276 V CB 0.015 31.693 31.823 -0.243 0.000 0.710 276 V HN 0.797 nan 8.190 nan 0.000 0.467 277 S N -0.899 114.739 115.700 -0.103 0.000 2.611 277 S HA 0.594 5.081 4.470 0.028 0.000 0.270 277 S C -1.339 173.330 174.600 0.114 0.000 1.131 277 S CA -0.290 57.884 58.200 -0.043 0.000 0.826 277 S CB 1.230 64.307 63.200 -0.204 0.000 1.095 277 S HN 1.400 nan 8.310 nan 0.000 0.461 278 W N 0.389 121.646 121.300 -0.073 0.000 3.025 278 W HA 0.862 5.543 4.660 0.035 0.000 0.343 278 W C -1.653 174.853 176.519 -0.022 0.000 1.246 278 W CA -0.854 56.469 57.345 -0.037 0.000 1.178 278 W CB 0.956 30.405 29.460 -0.018 0.000 1.463 278 W HN 1.568 nan 8.180 nan 0.000 0.578 279 A N 1.070 123.690 122.820 -0.334 0.000 2.605 279 A HA 0.648 4.985 4.320 0.028 0.000 0.294 279 A C -1.655 175.821 177.584 -0.180 0.000 1.062 279 A CA -0.393 51.261 52.037 -0.639 0.000 0.682 279 A CB 1.570 20.345 19.000 -0.376 0.000 1.278 279 A HN 0.807 nan 8.150 nan 0.000 0.410 280 T N 0.430 114.859 114.554 -0.208 0.000 2.916 280 T HA 0.657 5.024 4.350 0.028 0.000 0.298 280 T C -1.515 173.178 174.700 -0.011 0.000 1.031 280 T CA -0.266 61.861 62.100 0.046 0.000 0.993 280 T CB 1.049 70.072 68.868 0.258 0.000 1.045 280 T HN 1.259 nan 8.240 nan 0.000 0.454 281 V N 3.065 122.991 119.914 0.020 0.000 2.925 281 V HA 0.837 4.974 4.120 0.028 0.000 0.311 281 V C 0.771 176.886 176.094 0.036 0.000 1.104 281 V CA -0.876 61.430 62.300 0.009 0.000 0.954 281 V CB 2.204 34.021 31.823 -0.010 0.000 1.022 281 V HN 1.060 nan 8.190 nan 0.000 0.427 282 G N 0.979 109.798 108.800 0.031 0.000 2.437 282 G HA2 0.753 4.730 3.960 0.028 0.000 0.319 282 G HA3 0.753 4.730 3.960 0.028 0.000 0.319 282 G C -0.566 174.353 174.900 0.032 0.000 1.158 282 G CA -0.092 45.031 45.100 0.039 0.000 0.899 282 G HN 1.276 nan 8.290 nan 0.000 0.502 283 V N -2.015 117.922 119.914 0.040 0.000 3.165 283 V HA 0.593 4.730 4.120 0.028 0.000 0.309 283 V C -0.633 175.483 176.094 0.037 0.000 1.267 283 V CA -1.262 61.061 62.300 0.037 0.000 1.067 283 V CB 1.698 33.551 31.823 0.049 0.000 1.082 283 V HN 0.591 nan 8.190 nan 0.000 0.451 284 D N 1.826 122.248 120.400 0.036 0.000 2.487 284 D HA 0.208 4.865 4.640 0.028 0.000 0.243 284 D C -1.586 174.757 176.300 0.072 0.000 1.154 284 D CA -0.990 53.034 54.000 0.040 0.000 0.876 284 D CB 1.933 42.752 40.800 0.031 0.000 1.161 284 D HN 0.421 nan 8.370 nan 0.000 0.478 285 P HA -0.190 nan 4.420 nan 0.000 0.217 285 P C 1.049 178.450 177.300 0.170 0.000 1.151 285 P CA 1.470 64.689 63.100 0.198 0.000 0.849 285 P CB 0.217 32.117 31.700 0.334 0.000 0.787 286 K N -0.547 119.900 120.400 0.078 0.000 2.211 286 K HA -0.057 4.280 4.320 0.028 0.000 0.204 286 K C 0.989 177.581 176.600 -0.013 0.000 1.047 286 K CA 1.458 57.723 56.287 -0.037 0.000 0.935 286 K CB -0.272 32.109 32.500 -0.198 0.000 0.728 286 K HN 0.190 nan 8.250 nan 0.000 0.452 287 V N -0.926 118.998 119.914 0.016 0.000 2.727 287 V HA 0.133 4.270 4.120 0.028 0.000 0.336 287 V C 0.920 177.038 176.094 0.040 0.000 1.228 287 V CA -0.551 61.761 62.300 0.020 0.000 1.270 287 V CB 0.062 31.917 31.823 0.054 0.000 1.486 287 V HN 0.131 nan 8.190 nan 0.000 0.638 288 M N 0.682 120.313 119.600 0.052 0.000 2.267 288 M HA 0.142 4.639 4.480 0.028 0.000 0.263 288 M C 1.781 178.120 176.300 0.065 0.000 1.063 288 M CA 2.555 57.901 55.300 0.077 0.000 1.090 288 M CB -1.264 31.401 32.600 0.109 0.000 1.392 288 M HN 0.318 nan 8.290 nan 0.000 0.422 289 G N 0.136 108.958 108.800 0.036 0.000 2.501 289 G HA2 -0.178 3.799 3.960 0.028 0.000 0.220 289 G HA3 -0.178 3.799 3.960 0.028 0.000 0.220 289 G C 1.533 176.427 174.900 -0.010 0.000 1.114 289 G CA 1.270 46.385 45.100 0.025 0.000 0.757 289 G HN 0.722 nan 8.290 nan 0.000 0.559 290 T N -2.244 112.311 114.554 0.002 0.000 3.100 290 T HA 0.239 4.606 4.350 0.028 0.000 0.253 290 T C 2.339 177.051 174.700 0.019 0.000 1.118 290 T CA 0.958 63.056 62.100 -0.004 0.000 1.058 290 T CB 0.197 69.107 68.868 0.070 0.000 0.953 290 T HN 0.171 nan 8.240 nan 0.000 0.515 291 G N 3.058 111.882 108.800 0.040 0.000 2.556 291 G HA2 -0.206 3.771 3.960 0.028 0.000 0.220 291 G HA3 -0.206 3.771 3.960 0.028 0.000 0.220 291 G C -0.520 174.408 174.900 0.047 0.000 1.156 291 G CA 0.977 46.108 45.100 0.052 0.000 0.766 291 G HN 0.482 nan 8.290 nan 0.000 0.583 292 P HA -0.030 nan 4.420 nan 0.000 0.221 292 P C 1.791 179.110 177.300 0.031 0.000 1.145 292 P CA 0.609 63.748 63.100 0.065 0.000 0.795 292 P CB -0.034 31.720 31.700 0.090 0.000 0.775 293 I N 0.993 121.556 120.570 -0.010 0.000 2.072 293 I HA -0.148 4.039 4.170 0.028 0.000 0.235 293 I C -0.313 175.791 176.117 -0.022 0.000 1.058 293 I CA 1.986 63.260 61.300 -0.043 0.000 1.320 293 I CB -2.017 35.969 38.000 -0.024 0.000 1.047 293 I HN 0.032 nan 8.210 nan 0.000 0.397 294 P HA -0.147 nan 4.420 nan 0.000 0.217 294 P C 1.361 178.657 177.300 -0.006 0.000 1.150 294 P CA 1.952 65.049 63.100 -0.004 0.000 0.832 294 P CB -0.037 31.664 31.700 0.003 0.000 0.787 295 A N 0.283 123.110 122.820 0.012 0.000 1.902 295 A HA -0.132 4.205 4.320 0.028 0.000 0.217 295 A C 2.487 180.089 177.584 0.029 0.000 1.181 295 A CA 2.134 54.181 52.037 0.017 0.000 0.623 295 A CB -1.461 17.571 19.000 0.054 0.000 0.818 295 A HN 0.185 nan 8.150 nan 0.000 0.443 296 S N -0.674 115.061 115.700 0.059 0.000 2.371 296 S HA -0.086 4.401 4.470 0.028 0.000 0.224 296 S C 2.072 176.710 174.600 0.064 0.000 1.029 296 S CA 1.054 59.318 58.200 0.108 0.000 0.978 296 S CB -0.263 63.041 63.200 0.175 0.000 0.833 296 S HN 0.582 nan 8.310 nan 0.000 0.466 297 R N 1.078 121.585 120.500 0.012 0.000 2.081 297 R HA -0.028 4.329 4.340 0.028 0.000 0.235 297 R C 2.342 178.635 176.300 -0.011 0.000 1.131 297 R CA 1.210 57.309 56.100 -0.000 0.000 0.960 297 R CB -0.226 30.061 30.300 -0.022 0.000 0.856 297 R HN 0.104 nan 8.270 nan 0.000 0.436 298 K N 1.056 121.435 120.400 -0.035 0.000 2.057 298 K HA -0.029 4.308 4.320 0.028 0.000 0.206 298 K C 1.856 178.395 176.600 -0.101 0.000 1.050 298 K CA 1.641 57.883 56.287 -0.075 0.000 0.935 298 K CB -0.441 31.996 32.500 -0.104 0.000 0.715 298 K HN 0.131 nan 8.250 nan 0.000 0.439 299 A N 0.758 123.528 122.820 -0.082 0.000 1.883 299 A HA -0.147 4.190 4.320 0.028 0.000 0.217 299 A C 2.299 179.824 177.584 -0.097 0.000 1.186 299 A CA 1.825 53.805 52.037 -0.096 0.000 0.624 299 A CB -0.802 18.186 19.000 -0.020 0.000 0.822 299 A HN 0.317 nan 8.150 nan 0.000 0.444 300 L N -0.960 120.258 121.223 -0.010 0.000 2.017 300 L HA -0.200 4.157 4.340 0.028 0.000 0.208 300 L C 2.725 179.590 176.870 -0.009 0.000 1.073 300 L CA 1.834 56.699 54.840 0.041 0.000 0.745 300 L CB -0.521 41.634 42.059 0.159 0.000 0.894 300 L HN 0.611 nan 8.230 nan 0.000 0.432 301 E N 0.496 120.688 120.200 -0.014 0.000 2.085 301 E HA -0.250 4.117 4.350 0.028 0.000 0.194 301 E C 2.336 178.894 176.600 -0.069 0.000 0.994 301 E CA 1.160 57.546 56.400 -0.023 0.000 0.801 301 E CB 0.072 29.756 29.700 -0.026 0.000 0.743 301 E HN 0.370 nan 8.360 nan 0.000 0.453 302 R N -0.279 120.153 120.500 -0.114 0.000 2.120 302 R HA -0.099 4.258 4.340 0.028 0.000 0.234 302 R C 2.245 178.432 176.300 -0.188 0.000 1.123 302 R CA 1.046 57.058 56.100 -0.146 0.000 0.975 302 R CB -0.175 30.014 30.300 -0.185 0.000 0.866 302 R HN 0.163 nan 8.270 nan 0.000 0.446 303 A N -0.090 122.558 122.820 -0.288 0.000 2.072 303 A HA 0.144 4.481 4.320 0.028 0.000 0.216 303 A C 1.478 178.870 177.584 -0.321 0.000 1.156 303 A CA 0.893 52.614 52.037 -0.527 0.000 0.701 303 A CB -0.096 18.206 19.000 -1.162 0.000 0.816 303 A HN 0.435 nan 8.150 nan 0.000 0.458 304 G N -2.679 106.064 108.800 -0.094 0.000 2.176 304 G HA2 -0.230 3.747 3.960 0.028 0.000 0.252 304 G HA3 -0.230 3.747 3.960 0.028 0.000 0.252 304 G C -0.337 174.740 174.900 0.294 0.000 1.024 304 G CA 0.287 45.434 45.100 0.078 0.000 0.755 304 G HN 0.355 nan 8.290 nan 0.000 0.507 305 W N 0.491 121.807 121.300 0.026 0.000 2.496 305 W HA 0.690 5.366 4.660 0.026 0.000 0.327 305 W C 0.663 177.205 176.519 0.038 0.000 1.086 305 W CA -1.738 55.628 57.345 0.035 0.000 1.222 305 W CB 0.894 30.381 29.460 0.046 0.000 1.304 305 W HN 0.030 nan 8.180 nan 0.000 0.547 306 K N 1.912 122.451 120.400 0.232 0.000 2.126 306 K HA 0.259 4.596 4.320 0.028 0.000 0.257 306 K C 1.283 177.985 176.600 0.170 0.000 1.007 306 K CA -0.608 55.770 56.287 0.151 0.000 0.928 306 K CB 1.199 33.751 32.500 0.087 0.000 1.013 306 K HN 0.312 nan 8.250 nan 0.000 0.473 307 I N 1.082 121.742 120.570 0.151 0.000 2.208 307 I HA -0.236 3.951 4.170 0.028 0.000 0.245 307 I C 2.111 178.335 176.117 0.178 0.000 1.097 307 I CA 1.692 63.111 61.300 0.197 0.000 1.363 307 I CB -0.351 37.731 38.000 0.136 0.000 1.051 307 I HN 0.916 nan 8.210 nan 0.000 0.413 308 G N -0.145 108.720 108.800 0.109 0.000 2.535 308 G HA2 -0.197 3.780 3.960 0.028 0.000 0.218 308 G HA3 -0.197 3.780 3.960 0.028 0.000 0.218 308 G C 1.132 176.039 174.900 0.013 0.000 1.122 308 G CA 0.596 45.737 45.100 0.068 0.000 0.769 308 G HN 0.307 nan 8.290 nan 0.000 0.549 309 D N 0.185 120.576 120.400 -0.016 0.000 2.277 309 D HA 0.026 4.683 4.640 0.028 0.000 0.208 309 D C 1.363 177.535 176.300 -0.213 0.000 0.962 309 D CA 0.032 53.938 54.000 -0.155 0.000 0.865 309 D CB 0.047 40.684 40.800 -0.272 0.000 0.939 309 D HN 0.246 nan 8.370 nan 0.000 0.510 310 L N 1.629 122.804 121.223 -0.080 0.000 2.499 310 L HA 0.002 4.359 4.340 0.028 0.000 0.273 310 L C 1.204 178.022 176.870 -0.086 0.000 1.195 310 L CA 0.132 54.929 54.840 -0.072 0.000 0.882 310 L CB 0.696 42.788 42.059 0.056 0.000 1.133 310 L HN -0.151 nan 8.230 nan 0.000 0.483 311 D N 2.334 122.666 120.400 -0.113 0.000 2.388 311 D HA 0.200 4.857 4.640 0.028 0.000 0.208 311 D C -0.084 176.165 176.300 -0.085 0.000 1.035 311 D CA 0.588 54.533 54.000 -0.091 0.000 0.875 311 D CB 1.030 41.773 40.800 -0.095 0.000 0.984 311 D HN 0.169 nan 8.370 nan 0.000 0.508 312 L N 0.263 121.430 121.223 -0.094 0.000 2.506 312 L HA 0.383 4.740 4.340 0.028 0.000 0.257 312 L C -1.846 174.930 176.870 -0.157 0.000 0.964 312 L CA -0.710 54.063 54.840 -0.111 0.000 0.836 312 L CB 2.586 44.604 42.059 -0.068 0.000 1.384 312 L HN -0.336 nan 8.230 nan 0.000 0.410 313 V N 2.760 122.533 119.914 -0.235 0.000 2.733 313 V HA 0.559 4.697 4.120 0.028 0.000 0.306 313 V C -1.127 174.826 176.094 -0.235 0.000 1.084 313 V CA -0.663 61.430 62.300 -0.344 0.000 0.905 313 V CB 2.050 33.381 31.823 -0.820 0.000 1.010 313 V HN 0.652 nan 8.190 nan 0.000 0.424 314 E N 3.285 123.399 120.200 -0.143 0.000 2.102 314 E HA 0.629 4.996 4.350 0.028 0.000 0.263 314 E C -0.393 176.182 176.600 -0.041 0.000 0.894 314 E CA -0.254 56.105 56.400 -0.068 0.000 0.746 314 E CB 2.020 31.712 29.700 -0.015 0.000 1.129 314 E HN 0.786 nan 8.360 nan 0.000 0.416 315 A N 4.051 126.859 122.820 -0.021 0.000 2.258 315 A HA 0.322 4.659 4.320 0.028 0.000 0.316 315 A C 0.148 177.767 177.584 0.058 0.000 1.279 315 A CA -0.765 51.313 52.037 0.068 0.000 0.876 315 A CB 0.337 19.438 19.000 0.169 0.000 1.170 315 A HN 0.457 nan 8.150 nan 0.000 0.520 316 N N 1.863 120.580 118.700 0.028 0.000 2.492 316 N HA 0.080 4.837 4.740 0.028 0.000 0.262 316 N C -0.246 175.250 175.510 -0.023 0.000 1.202 316 N CA 0.416 53.446 53.050 -0.034 0.000 0.926 316 N CB 0.457 38.883 38.487 -0.102 0.000 1.078 316 N HN 0.614 nan 8.380 nan 0.000 0.454 317 E N 2.685 122.868 120.200 -0.029 0.000 1.964 317 E HA 0.215 4.582 4.350 0.028 0.000 0.264 317 E C 0.386 176.916 176.600 -0.116 0.000 1.120 317 E CA -0.465 55.942 56.400 0.010 0.000 1.061 317 E CB 0.350 30.134 29.700 0.141 0.000 1.190 317 E HN 0.656 nan 8.360 nan 0.000 0.459 318 A N 2.941 125.677 122.820 -0.140 0.000 1.877 318 A HA -0.043 4.294 4.320 0.028 0.000 0.216 318 A C 0.342 177.571 177.584 -0.591 0.000 1.186 318 A CA 1.119 52.992 52.037 -0.274 0.000 0.620 318 A CB 0.045 19.046 19.000 0.001 0.000 0.822 318 A HN 0.428 nan 8.150 nan 0.000 0.443 319 F N -3.972 115.981 119.950 0.005 0.000 2.591 319 F HA 0.578 5.122 4.527 0.030 0.000 0.309 319 F C 1.069 176.824 175.800 -0.075 0.000 1.098 319 F CA -0.468 57.531 58.000 -0.002 0.000 0.937 319 F CB 1.618 40.600 39.000 -0.030 0.000 1.250 319 F HN 0.102 nan 8.300 nan 0.000 0.447 320 A N 2.078 124.967 122.820 0.115 0.000 1.903 320 A HA -0.157 4.180 4.320 0.028 0.000 0.219 320 A C 2.302 179.732 177.584 -0.257 0.000 1.191 320 A CA 2.559 54.520 52.037 -0.126 0.000 0.638 320 A CB -1.185 17.859 19.000 0.074 0.000 0.823 320 A HN 0.981 nan 8.150 nan 0.000 0.451 321 A N 0.052 122.830 122.820 -0.070 0.000 1.884 321 A HA -0.308 4.029 4.320 0.028 0.000 0.219 321 A C 2.154 179.616 177.584 -0.204 0.000 1.197 321 A CA 2.702 54.671 52.037 -0.115 0.000 0.637 321 A CB -0.753 18.205 19.000 -0.069 0.000 0.827 321 A HN 0.791 nan 8.150 nan 0.000 0.450 322 Q N -0.481 119.237 119.800 -0.138 0.000 2.137 322 Q HA 0.300 4.657 4.340 0.028 0.000 0.198 322 Q C 1.908 177.764 176.000 -0.240 0.000 0.960 322 Q CA 1.875 57.565 55.803 -0.188 0.000 0.847 322 Q CB -1.050 27.652 28.738 -0.060 0.000 0.915 322 Q HN 0.493 nan 8.270 nan 0.000 0.448 323 A N 0.781 123.462 122.820 -0.231 0.000 1.892 323 A HA -0.231 4.106 4.320 0.028 0.000 0.218 323 A C 2.372 179.732 177.584 -0.374 0.000 1.188 323 A CA 1.683 53.555 52.037 -0.275 0.000 0.631 323 A CB -1.335 17.437 19.000 -0.381 0.000 0.822 323 A HN 0.630 nan 8.150 nan 0.000 0.447 324 C N -1.210 117.762 119.300 -0.545 0.000 2.425 324 C HA 0.072 4.549 4.460 0.028 0.000 0.277 324 C C 3.314 178.090 174.990 -0.357 0.000 1.280 324 C CA 0.739 59.520 59.018 -0.394 0.000 1.744 324 C CB -1.406 26.130 27.740 -0.339 0.000 1.989 324 C HN 0.709 nan 8.230 nan 0.000 0.491 325 A N 0.169 122.659 122.820 -0.550 0.000 1.898 325 A HA -0.056 4.281 4.320 0.028 0.000 0.216 325 A C 2.278 179.320 177.584 -0.903 0.000 1.181 325 A CA 1.918 53.300 52.037 -1.092 0.000 0.620 325 A CB -0.663 17.335 19.000 -1.669 0.000 0.819 325 A HN 0.353 nan 8.150 nan 0.000 0.442 326 V N 1.077 120.682 119.914 -0.516 0.000 2.295 326 V HA -0.265 3.872 4.120 0.028 0.000 0.246 326 V C 2.321 178.268 176.094 -0.246 0.000 1.049 326 V CA 2.183 64.301 62.300 -0.304 0.000 1.024 326 V CB -1.018 30.737 31.823 -0.113 0.000 0.648 326 V HN 0.541 nan 8.190 nan 0.000 0.447 327 N N 0.302 118.947 118.700 -0.092 0.000 2.084 327 N HA -0.174 4.583 4.740 0.028 0.000 0.190 327 N C 1.832 177.280 175.510 -0.104 0.000 1.030 327 N CA 1.394 54.463 53.050 0.032 0.000 0.849 327 N CB -0.384 38.230 38.487 0.211 0.000 1.012 327 N HN 0.416 nan 8.380 nan 0.000 0.423 328 K N 0.867 121.197 120.400 -0.117 0.000 2.032 328 K HA -0.124 4.213 4.320 0.028 0.000 0.209 328 K C 1.672 178.263 176.600 -0.015 0.000 1.048 328 K CA 1.343 57.612 56.287 -0.030 0.000 0.927 328 K CB -0.205 32.327 32.500 0.054 0.000 0.712 328 K HN 0.227 nan 8.250 nan 0.000 0.441 329 D N 0.192 120.543 120.400 -0.081 0.000 2.097 329 D HA -0.129 4.528 4.640 0.028 0.000 0.197 329 D C 1.828 178.042 176.300 -0.143 0.000 0.984 329 D CA 1.058 55.069 54.000 0.017 0.000 0.826 329 D CB 0.146 40.989 40.800 0.070 0.000 0.973 329 D HN 0.147 nan 8.370 nan 0.000 0.460 330 L N -0.128 120.872 121.223 -0.371 0.000 2.109 330 L HA 0.036 4.393 4.340 0.028 0.000 0.207 330 L C 2.017 178.625 176.870 -0.437 0.000 1.086 330 L CA 0.984 55.468 54.840 -0.593 0.000 0.760 330 L CB -0.409 40.832 42.059 -1.364 0.000 0.910 330 L HN 0.295 nan 8.230 nan 0.000 0.437 331 G N -0.630 107.972 108.800 -0.330 0.000 2.162 331 G HA2 -0.267 3.710 3.960 0.028 0.000 0.260 331 G HA3 -0.267 3.710 3.960 0.028 0.000 0.260 331 G C -0.057 174.866 174.900 0.038 0.000 0.976 331 G CA 0.225 45.268 45.100 -0.095 0.000 0.655 331 G HN 0.373 nan 8.290 nan 0.000 0.533 332 W N 0.781 122.101 121.300 0.035 0.000 2.137 332 W HA 0.582 5.260 4.660 0.030 0.000 0.344 332 W C 0.102 176.640 176.519 0.031 0.000 1.286 332 W CA -2.271 55.093 57.345 0.032 0.000 1.240 332 W CB 0.244 29.725 29.460 0.035 0.000 1.141 332 W HN 0.115 nan 8.180 nan 0.000 0.579 333 D N 3.682 124.261 120.400 0.297 0.000 2.389 333 D HA 0.012 4.669 4.640 0.028 0.000 0.263 333 D C -1.225 175.158 176.300 0.140 0.000 1.255 333 D CA -1.636 52.462 54.000 0.164 0.000 0.914 333 D CB 1.083 41.937 40.800 0.090 0.000 1.116 333 D HN 0.090 nan 8.370 nan 0.000 0.502 334 P HA -0.152 nan 4.420 nan 0.000 0.221 334 P C 1.260 178.582 177.300 0.037 0.000 1.145 334 P CA 0.958 64.135 63.100 0.128 0.000 0.795 334 P CB -0.016 31.773 31.700 0.147 0.000 0.775 335 S N -0.186 115.528 115.700 0.023 0.000 2.507 335 S HA -0.094 4.393 4.470 0.028 0.000 0.235 335 S C 1.641 176.219 174.600 -0.037 0.000 0.988 335 S CA 0.620 58.815 58.200 -0.008 0.000 0.944 335 S CB -1.413 61.787 63.200 -0.001 0.000 0.762 335 S HN 0.369 nan 8.310 nan 0.000 0.526 336 I N -1.085 119.450 120.570 -0.058 0.000 3.875 336 I HA 0.443 4.630 4.170 0.028 0.000 0.329 336 I C -0.578 175.441 176.117 -0.165 0.000 1.295 336 I CA -0.481 60.759 61.300 -0.100 0.000 1.129 336 I CB 0.369 38.309 38.000 -0.100 0.000 1.008 336 I HN -0.007 nan 8.210 nan 0.000 0.413 337 V N 2.633 122.452 119.914 -0.158 0.000 2.435 337 V HA 0.341 4.478 4.120 0.028 0.000 0.290 337 V C 0.091 176.129 176.094 -0.093 0.000 1.030 337 V CA -0.626 61.557 62.300 -0.195 0.000 0.881 337 V CB 0.968 32.670 31.823 -0.200 0.000 0.983 337 V HN 0.481 nan 8.190 nan 0.000 0.445 338 N N 2.515 121.169 118.700 -0.077 0.000 2.707 338 N HA -0.160 4.597 4.740 0.028 0.000 0.253 338 N C 1.023 176.511 175.510 -0.037 0.000 0.998 338 N CA 0.861 53.892 53.050 -0.031 0.000 0.751 338 N CB -1.018 37.465 38.487 -0.007 0.000 0.920 338 N HN 0.492 nan 8.380 nan 0.000 0.539 339 V N -0.083 119.806 119.914 -0.041 0.000 2.370 339 V HA -0.268 3.869 4.120 0.028 0.000 0.252 339 V C 1.537 177.610 176.094 -0.034 0.000 1.068 339 V CA 2.023 64.297 62.300 -0.043 0.000 1.061 339 V CB -0.115 31.681 31.823 -0.043 0.000 0.656 339 V HN 0.542 nan 8.190 nan 0.000 0.455 340 N N 0.079 118.780 118.700 0.001 0.000 2.295 340 N HA 0.321 5.078 4.740 0.028 0.000 0.221 340 N C 0.574 176.157 175.510 0.120 0.000 1.129 340 N CA 0.926 53.987 53.050 0.019 0.000 0.836 340 N CB 0.637 39.128 38.487 0.006 0.000 1.040 340 N HN 0.570 nan 8.380 nan 0.000 0.494 341 G N -1.022 107.806 108.800 0.046 0.000 2.746 341 G HA2 0.092 4.069 3.960 0.028 0.000 0.685 341 G HA3 0.092 4.069 3.960 0.028 0.000 0.685 341 G C -0.179 174.746 174.900 0.042 0.000 1.350 341 G CA -0.577 44.541 45.100 0.030 0.000 0.837 341 G HN 0.503 nan 8.290 nan 0.000 0.564 342 G N -2.067 106.738 108.800 0.009 0.000 3.135 342 G HA2 0.829 4.806 3.960 0.028 0.000 0.278 342 G HA3 0.829 4.806 3.960 0.028 0.000 0.278 342 G C 1.117 176.022 174.900 0.008 0.000 1.302 342 G CA 1.020 46.128 45.100 0.014 0.000 0.880 342 G HN 2.042 nan 8.290 nan 0.000 0.574 343 A N -0.756 122.059 122.820 -0.007 0.000 2.070 343 A HA 0.080 4.417 4.320 0.028 0.000 0.220 343 A C 2.256 179.874 177.584 0.056 0.000 1.159 343 A CA 1.252 53.278 52.037 -0.018 0.000 0.656 343 A CB -0.572 18.343 19.000 -0.141 0.000 0.800 343 A HN 0.500 nan 8.150 nan 0.000 0.453 344 I N -0.628 119.980 120.570 0.063 0.000 2.264 344 I HA -0.306 3.881 4.170 0.028 0.000 0.248 344 I C 2.810 178.972 176.117 0.075 0.000 1.111 344 I CA 1.266 62.622 61.300 0.092 0.000 1.382 344 I CB -0.154 37.907 38.000 0.101 0.000 1.060 344 I HN 0.393 nan 8.210 nan 0.000 0.418 345 A N 0.266 123.097 122.820 0.017 0.000 1.901 345 A HA 0.088 4.425 4.320 0.028 0.000 0.210 345 A C 2.167 179.758 177.584 0.011 0.000 1.208 345 A CA 0.666 52.662 52.037 -0.068 0.000 0.644 345 A CB -0.416 18.540 19.000 -0.073 0.000 0.863 345 A HN 0.289 nan 8.150 nan 0.000 0.454 346 I N -1.038 119.567 120.570 0.058 0.000 2.584 346 I HA 0.244 4.431 4.170 0.028 0.000 0.255 346 I C 1.293 177.498 176.117 0.146 0.000 1.145 346 I CA 1.050 62.371 61.300 0.034 0.000 1.462 346 I CB -0.070 37.872 38.000 -0.097 0.000 1.102 346 I HN 0.520 nan 8.210 nan 0.000 0.433 347 G N 0.083 108.992 108.800 0.182 0.000 2.479 347 G HA2 -0.135 3.842 3.960 0.028 0.000 0.686 347 G HA3 -0.135 3.842 3.960 0.028 0.000 0.686 347 G C -1.087 173.834 174.900 0.035 0.000 1.295 347 G CA -0.779 44.347 45.100 0.042 0.000 0.922 347 G HN 0.252 nan 8.290 nan 0.000 0.582 348 H N 1.065 120.043 119.070 -0.154 0.000 2.538 348 H HA 0.502 5.074 4.556 0.027 0.000 0.239 348 H C -2.466 172.794 175.328 -0.114 0.000 1.401 348 H CA -1.899 54.078 56.048 -0.119 0.000 1.499 348 H CB 1.322 31.000 29.762 -0.139 0.000 1.624 348 H HN 0.423 nan 8.280 nan 0.000 0.524 349 P HA 0.100 nan 4.420 nan 0.000 0.273 349 P C 1.371 178.649 177.300 -0.037 0.000 1.428 349 P CA -0.089 62.991 63.100 -0.034 0.000 0.995 349 P CB 0.462 32.158 31.700 -0.006 0.000 1.286 350 I N 2.692 123.162 120.570 -0.166 0.000 2.093 350 I HA -0.323 3.864 4.170 0.028 0.000 0.239 350 I C 2.532 178.631 176.117 -0.029 0.000 1.026 350 I CA 2.391 63.577 61.300 -0.192 0.000 1.295 350 I CB -1.299 36.579 38.000 -0.204 0.000 1.007 350 I HN 0.333 nan 8.210 nan 0.000 0.401 351 G N -0.244 108.534 108.800 -0.037 0.000 2.443 351 G HA2 -0.101 3.876 3.960 0.028 0.000 0.219 351 G HA3 -0.101 3.876 3.960 0.028 0.000 0.219 351 G C 1.723 176.615 174.900 -0.013 0.000 1.131 351 G CA 0.776 45.864 45.100 -0.019 0.000 0.775 351 G HN 0.555 nan 8.290 nan 0.000 0.547 352 A N 0.320 123.134 122.820 -0.011 0.000 2.021 352 A HA 0.240 4.577 4.320 0.028 0.000 0.216 352 A C 2.576 180.174 177.584 0.023 0.000 1.163 352 A CA 1.592 53.624 52.037 -0.007 0.000 0.676 352 A CB -0.340 18.647 19.000 -0.021 0.000 0.818 352 A HN 0.241 nan 8.150 nan 0.000 0.453 353 S N -0.020 115.722 115.700 0.071 0.000 2.372 353 S HA -0.174 4.313 4.470 0.028 0.000 0.227 353 S C 2.037 176.660 174.600 0.038 0.000 1.044 353 S CA 1.556 59.809 58.200 0.088 0.000 1.050 353 S CB -0.584 62.741 63.200 0.207 0.000 0.901 353 S HN 0.775 nan 8.310 nan 0.000 0.447 354 G N 0.573 109.398 108.800 0.043 0.000 2.408 354 G HA2 -0.003 3.974 3.960 0.028 0.000 0.217 354 G HA3 -0.003 3.974 3.960 0.028 0.000 0.217 354 G C 1.450 176.361 174.900 0.018 0.000 1.150 354 G CA 0.866 45.984 45.100 0.030 0.000 0.776 354 G HN 0.598 nan 8.290 nan 0.000 0.542 355 A N 0.047 122.871 122.820 0.007 0.000 2.067 355 A HA 0.185 4.522 4.320 0.028 0.000 0.217 355 A C 2.331 179.927 177.584 0.019 0.000 1.156 355 A CA 1.222 53.261 52.037 0.004 0.000 0.683 355 A CB -0.286 18.705 19.000 -0.015 0.000 0.808 355 A HN 0.210 nan 8.150 nan 0.000 0.455 356 R N 1.067 121.577 120.500 0.016 0.000 2.070 356 R HA -0.153 4.204 4.340 0.028 0.000 0.233 356 R C 2.039 178.354 176.300 0.026 0.000 1.137 356 R CA 2.191 58.301 56.100 0.016 0.000 0.945 356 R CB -0.839 29.461 30.300 0.001 0.000 0.845 356 R HN 0.734 nan 8.270 nan 0.000 0.430 357 I N -0.871 119.709 120.570 0.017 0.000 2.394 357 I HA -0.171 4.016 4.170 0.028 0.000 0.251 357 I C 2.221 178.363 176.117 0.042 0.000 1.136 357 I CA 1.035 62.350 61.300 0.025 0.000 1.425 357 I CB -0.446 37.559 38.000 0.007 0.000 1.079 357 I HN 0.033 nan 8.210 nan 0.000 0.425 358 L N 2.039 123.285 121.223 0.037 0.000 2.079 358 L HA -0.199 4.158 4.340 0.028 0.000 0.210 358 L C 2.269 179.173 176.870 0.057 0.000 1.081 358 L CA 1.862 56.724 54.840 0.036 0.000 0.752 358 L CB -1.247 40.825 42.059 0.022 0.000 0.896 358 L HN 0.328 nan 8.230 nan 0.000 0.433 359 N N -1.263 117.494 118.700 0.095 0.000 2.106 359 N HA -0.167 4.590 4.740 0.028 0.000 0.188 359 N C 1.570 177.243 175.510 0.273 0.000 1.029 359 N CA 2.050 55.219 53.050 0.198 0.000 0.848 359 N CB -0.071 38.538 38.487 0.202 0.000 1.007 359 N HN 0.435 nan 8.380 nan 0.000 0.423 360 T N 2.182 116.852 114.554 0.194 0.000 2.720 360 T HA -0.149 4.218 4.350 0.028 0.000 0.268 360 T C 1.997 176.792 174.700 0.159 0.000 1.037 360 T CA 0.714 62.940 62.100 0.210 0.000 1.144 360 T CB -0.367 68.603 68.868 0.170 0.000 0.864 360 T HN 0.115 nan 8.240 nan 0.000 0.444 361 L N 0.791 122.069 121.223 0.093 0.000 2.012 361 L HA 0.005 4.362 4.340 0.028 0.000 0.210 361 L C 2.205 179.092 176.870 0.028 0.000 1.073 361 L CA 1.636 56.504 54.840 0.047 0.000 0.748 361 L CB -0.628 41.446 42.059 0.024 0.000 0.891 361 L HN 0.236 nan 8.230 nan 0.000 0.431 362 L N -1.883 119.338 121.223 -0.005 0.000 2.093 362 L HA -0.195 4.162 4.340 0.028 0.000 0.208 362 L C 2.283 179.038 176.870 -0.190 0.000 1.085 362 L CA 1.167 55.925 54.840 -0.137 0.000 0.755 362 L CB -0.475 41.422 42.059 -0.269 0.000 0.904 362 L HN 0.203 nan 8.230 nan 0.000 0.435 363 F N -0.229 119.741 119.950 0.033 0.000 2.367 363 F HA -0.110 4.415 4.527 -0.002 0.000 0.298 363 F C 2.550 178.360 175.800 0.017 0.000 1.094 363 F CA 0.880 58.898 58.000 0.030 0.000 1.409 363 F CB -0.147 38.881 39.000 0.047 0.000 1.064 363 F HN 0.028 nan 8.300 nan 0.000 0.528 364 E N 0.382 120.677 120.200 0.159 0.000 2.072 364 E HA -0.156 4.211 4.350 0.028 0.000 0.190 364 E C 2.162 178.782 176.600 0.033 0.000 0.982 364 E CA 1.324 57.770 56.400 0.076 0.000 0.803 364 E CB -0.276 29.456 29.700 0.054 0.000 0.755 364 E HN 0.313 nan 8.360 nan 0.000 0.453 365 M N 0.141 119.749 119.600 0.013 0.000 2.080 365 M HA -0.206 4.291 4.480 0.028 0.000 0.260 365 M C 2.376 178.671 176.300 -0.009 0.000 1.068 365 M CA 1.916 57.210 55.300 -0.010 0.000 1.109 365 M CB -0.280 32.307 32.600 -0.022 0.000 1.342 365 M HN 0.011 nan 8.290 nan 0.000 0.405 366 K N 0.350 120.743 120.400 -0.011 0.000 2.032 366 K HA -0.225 4.112 4.320 0.028 0.000 0.209 366 K C 2.136 178.751 176.600 0.025 0.000 1.048 366 K CA 1.640 57.927 56.287 0.000 0.000 0.927 366 K CB -0.161 32.339 32.500 0.000 0.000 0.712 366 K HN 0.191 nan 8.250 nan 0.000 0.441 367 R N 0.861 121.389 120.500 0.047 0.000 2.075 367 R HA -0.132 4.225 4.340 0.028 0.000 0.232 367 R C 2.129 178.437 176.300 0.013 0.000 1.126 367 R CA 1.876 58.000 56.100 0.039 0.000 0.963 367 R CB -0.093 30.236 30.300 0.047 0.000 0.858 367 R HN 0.284 nan 8.270 nan 0.000 0.435 368 R N -1.177 119.325 120.500 0.004 0.000 2.334 368 R HA 0.198 4.555 4.340 0.028 0.000 0.216 368 R C 0.760 177.053 176.300 -0.012 0.000 0.905 368 R CA 0.660 56.755 56.100 -0.008 0.000 1.064 368 R CB 0.257 30.548 30.300 -0.015 0.000 1.046 368 R HN 0.244 nan 8.270 nan 0.000 0.508 369 G N 0.658 109.453 108.800 -0.010 0.000 2.221 369 G HA2 -0.324 3.653 3.960 0.028 0.000 0.265 369 G HA3 -0.324 3.653 3.960 0.028 0.000 0.265 369 G C 0.227 175.112 174.900 -0.024 0.000 1.041 369 G CA 0.152 45.243 45.100 -0.015 0.000 0.807 369 G HN 0.703 nan 8.290 nan 0.000 0.502 370 A N -0.566 122.238 122.820 -0.027 0.000 2.440 370 A HA 0.682 5.019 4.320 0.028 0.000 0.251 370 A C 1.380 178.939 177.584 -0.042 0.000 1.089 370 A CA 0.624 52.637 52.037 -0.040 0.000 0.779 370 A CB 0.331 19.307 19.000 -0.041 0.000 1.022 370 A HN 0.478 nan 8.150 nan 0.000 0.492 371 R N 0.944 121.405 120.500 -0.065 0.000 2.075 371 R HA 0.055 4.412 4.340 0.028 0.000 0.220 371 R C -0.110 176.144 176.300 -0.076 0.000 1.118 371 R CA 0.887 56.946 56.100 -0.067 0.000 0.986 371 R CB 0.020 30.264 30.300 -0.093 0.000 0.884 371 R HN 0.669 nan 8.270 nan 0.000 0.439 372 K N 0.281 120.588 120.400 -0.155 0.000 2.345 372 K HA 0.464 4.801 4.320 0.028 0.000 0.255 372 K C -0.613 175.957 176.600 -0.050 0.000 0.934 372 K CA -0.475 55.674 56.287 -0.230 0.000 0.801 372 K CB 2.337 34.345 32.500 -0.819 0.000 1.137 372 K HN 0.099 nan 8.250 nan 0.000 0.424 373 G N 1.743 110.638 108.800 0.158 0.000 2.672 373 G HA2 0.721 4.698 3.960 0.028 0.000 0.292 373 G HA3 0.721 4.698 3.960 0.028 0.000 0.292 373 G C -1.984 173.047 174.900 0.218 0.000 1.375 373 G CA -0.654 44.520 45.100 0.123 0.000 0.890 373 G HN 0.500 nan 8.290 nan 0.000 0.476 374 L N 0.375 121.664 121.223 0.110 0.000 2.482 374 L HA 0.861 5.218 4.340 0.028 0.000 0.263 374 L C -0.496 176.402 176.870 0.047 0.000 0.957 374 L CA -0.776 54.137 54.840 0.122 0.000 0.836 374 L CB 2.047 44.212 42.059 0.178 0.000 1.324 374 L HN 0.919 nan 8.230 nan 0.000 0.406 375 A N 2.453 125.317 122.820 0.073 0.000 2.350 375 A HA 0.859 5.196 4.320 0.028 0.000 0.324 375 A C -0.685 176.957 177.584 0.097 0.000 1.118 375 A CA -0.410 51.663 52.037 0.059 0.000 0.783 375 A CB 1.903 20.933 19.000 0.051 0.000 1.236 375 A HN 0.664 nan 8.150 nan 0.000 0.457 376 T N 1.249 115.862 114.554 0.097 0.000 3.012 376 T HA 0.579 4.946 4.350 0.028 0.000 0.330 376 T C -1.743 173.015 174.700 0.097 0.000 1.321 376 T CA -0.303 61.872 62.100 0.125 0.000 1.067 376 T CB 0.388 69.369 68.868 0.188 0.000 1.235 376 T HN 0.569 nan 8.240 nan 0.000 0.479 377 L N 3.548 124.826 121.223 0.092 0.000 2.354 377 L HA 0.750 5.107 4.340 0.028 0.000 0.264 377 L C 0.602 177.524 176.870 0.087 0.000 1.008 377 L CA -0.893 53.990 54.840 0.072 0.000 0.819 377 L CB 1.621 43.719 42.059 0.065 0.000 1.339 377 L HN 0.933 nan 8.230 nan 0.000 0.420 378 C N 0.628 119.978 119.300 0.083 0.000 2.520 378 C HA 0.840 5.317 4.460 0.028 0.000 0.376 378 C C 0.004 175.067 174.990 0.122 0.000 1.268 378 C CA -0.877 58.199 59.018 0.097 0.000 2.414 378 C CB -0.126 27.671 27.740 0.095 0.000 2.521 378 C HN 0.647 nan 8.230 nan 0.000 0.618 379 I N 1.690 122.334 120.570 0.123 0.000 2.607 379 I HA 0.475 4.662 4.170 0.028 0.000 0.290 379 I C 0.864 177.061 176.117 0.134 0.000 1.129 379 I CA -0.340 61.038 61.300 0.130 0.000 1.042 379 I CB 1.564 39.635 38.000 0.118 0.000 1.242 379 I HN 1.051 nan 8.210 nan 0.000 0.421 380 G N 2.734 111.616 108.800 0.138 0.000 2.484 380 G HA2 0.367 4.344 3.960 0.028 0.000 0.235 380 G HA3 0.367 4.344 3.960 0.028 0.000 0.235 380 G C 0.981 175.977 174.900 0.160 0.000 1.282 380 G CA 0.661 45.847 45.100 0.144 0.000 0.857 380 G HN 1.288 nan 8.290 nan 0.000 0.571 381 G N -0.064 108.863 108.800 0.211 0.000 2.176 381 G HA2 0.249 4.226 3.960 0.028 0.000 0.253 381 G HA3 0.249 4.226 3.960 0.028 0.000 0.253 381 G C 1.166 176.202 174.900 0.227 0.000 0.979 381 G CA 0.832 46.117 45.100 0.309 0.000 0.641 381 G HN 2.771 nan 8.290 nan 0.000 0.530 382 G N -0.895 108.005 108.800 0.166 0.000 2.623 382 G HA2 0.124 4.101 3.960 0.028 0.000 0.281 382 G HA3 0.124 4.101 3.960 0.028 0.000 0.281 382 G C -0.122 174.838 174.900 0.099 0.000 1.087 382 G CA 0.926 46.097 45.100 0.118 0.000 1.244 382 G HN 1.269 nan 8.290 nan 0.000 0.544 383 M N -0.529 119.132 119.600 0.102 0.000 2.664 383 M HA 0.758 5.255 4.480 0.028 0.000 0.279 383 M C 0.384 176.738 176.300 0.091 0.000 1.275 383 M CA -0.366 54.990 55.300 0.092 0.000 0.829 383 M CB 2.489 35.151 32.600 0.103 0.000 1.727 383 M HN 0.774 nan 8.290 nan 0.000 0.459 384 G N 0.072 108.924 108.800 0.087 0.000 2.619 384 G HA2 0.725 4.702 3.960 0.028 0.000 0.296 384 G HA3 0.725 4.702 3.960 0.028 0.000 0.296 384 G C -2.278 172.688 174.900 0.110 0.000 1.334 384 G CA -0.645 44.510 45.100 0.092 0.000 0.934 384 G HN 0.576 nan 8.290 nan 0.000 0.476 385 V N -0.230 119.760 119.914 0.126 0.000 2.841 385 V HA 0.917 5.055 4.120 0.028 0.000 0.310 385 V C -0.717 175.471 176.094 0.157 0.000 1.090 385 V CA -0.075 62.325 62.300 0.167 0.000 0.930 385 V CB 1.743 33.683 31.823 0.195 0.000 1.014 385 V HN 1.782 nan 8.190 nan 0.000 0.425 386 A N 6.748 129.675 122.820 0.179 0.000 2.515 386 A HA 0.928 5.265 4.320 0.028 0.000 0.298 386 A C -1.132 176.565 177.584 0.189 0.000 1.059 386 A CA -0.606 51.526 52.037 0.160 0.000 0.698 386 A CB 2.078 21.159 19.000 0.134 0.000 1.289 386 A HN 1.249 nan 8.150 nan 0.000 0.404 387 M N 1.688 121.383 119.600 0.157 0.000 2.326 387 M HA 0.510 5.007 4.480 0.028 0.000 0.292 387 M C -1.763 174.596 176.300 0.099 0.000 1.081 387 M CA -0.301 55.090 55.300 0.152 0.000 0.919 387 M CB 1.549 34.232 32.600 0.139 0.000 1.634 387 M HN 0.700 nan 8.290 nan 0.000 0.451 388 C N 5.406 124.724 119.300 0.030 0.000 2.347 388 C HA 0.636 5.113 4.460 0.028 0.000 0.353 388 C C -0.214 174.789 174.990 0.022 0.000 1.273 388 C CA -0.765 58.241 59.018 -0.021 0.000 1.861 388 C CB -0.144 27.352 27.740 -0.407 0.000 2.420 388 C HN 0.584 nan 8.230 nan 0.000 0.542 389 I N 3.071 123.749 120.570 0.179 0.000 2.433 389 I HA 0.461 4.648 4.170 0.028 0.000 0.292 389 I C -0.016 176.296 176.117 0.325 0.000 1.001 389 I CA -0.306 61.098 61.300 0.173 0.000 1.119 389 I CB 1.463 39.524 38.000 0.101 0.000 1.289 389 I HN 0.727 nan 8.210 nan 0.000 0.438 390 E N 3.605 123.968 120.200 0.272 0.000 2.199 390 E HA 0.449 4.816 4.350 0.028 0.000 0.269 390 E C -0.423 176.247 176.600 0.116 0.000 0.899 390 E CA -0.513 56.042 56.400 0.259 0.000 0.772 390 E CB 1.625 31.529 29.700 0.341 0.000 1.155 390 E HN 0.662 nan 8.360 nan 0.000 0.408 391 S N 4.502 120.242 115.700 0.066 0.000 2.580 391 S HA 0.361 4.848 4.470 0.028 0.000 0.274 391 S C 0.133 174.751 174.600 0.029 0.000 1.329 391 S CA -0.681 57.536 58.200 0.027 0.000 1.036 391 S CB 0.488 63.691 63.200 0.004 0.000 0.919 391 S HN 0.481 nan 8.310 nan 0.000 0.515 392 L N 0.000 121.233 121.223 0.017 0.000 2.949 392 L HA 0.000 4.357 4.340 0.028 0.000 0.249 392 L CA 0.000 54.850 54.840 0.017 0.000 0.813 392 L CB 0.000 42.068 42.059 0.014 0.000 0.961 392 L HN 0.000 nan 8.230 nan 0.000 0.502