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 3dre_1_A DATA FIRST_RESID 4 DATA SEQUENCE SNSHNALKLR FPAEDEFPDL SAHNNHMAKV LTPELYAELR AKSTPSGFTL DATA SEQUENCE DDVIQTGVDN PGHPYIMTVG CVAGDEESYE VFKDLFDPII EDRHGGYKPS DATA SEQUENCE DEHKTDLNPD NLQGGDDLDP NYVLSSRVRT GRSIRGFCLP PHCSRGERRA DATA SEQUENCE IEKLAVEALS SLDGDLAGRY YALKSMTEAE QQQLIDDHFL FDKPVSPLLL DATA SEQUENCE ASGMARDWPD ARGIWHNDNK TFLVWVNEED HLRVISMQKG GNMKEVFTRF DATA SEQUENCE CTGLTQIETL FKSKDYEFMW NPHLGYILTC PSNLGTGLRA GVHIKLPNLG DATA SEQUENCE KHEKFSEVLK RLRLQKRGTG GVDTAAVGGV FDVSNADRLG FSEVELVQMV DATA SEQUENCE VDGVKLLIEM EQRLEQGQAI DDLMPAQK 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.649 174.600 0.081 0.000 1.055 4 S CA 0.000 58.239 58.200 0.066 0.000 1.107 4 S CB 0.000 63.233 63.200 0.054 0.000 0.593 5 N N 0.569 119.316 118.700 0.079 0.000 2.926 5 N HA 0.344 5.105 4.740 0.035 0.000 0.201 5 N C 0.023 175.591 175.510 0.096 0.000 1.419 5 N CA 0.714 53.820 53.050 0.094 0.000 0.838 5 N CB 1.001 39.537 38.487 0.082 0.000 1.534 5 N HN 0.315 nan 8.380 nan 0.000 0.569 6 S N -0.213 115.548 115.700 0.102 0.000 2.374 6 S HA -0.195 4.296 4.470 0.035 0.000 0.227 6 S C 1.518 176.212 174.600 0.157 0.000 1.037 6 S CA 1.103 59.366 58.200 0.105 0.000 1.024 6 S CB -0.349 62.905 63.200 0.090 0.000 0.861 6 S HN 0.631 nan 8.310 nan 0.000 0.456 7 H N 0.899 119.996 119.070 0.045 0.000 2.321 7 H HA -0.091 4.486 4.556 0.035 0.000 0.300 7 H C 2.338 177.692 175.328 0.043 0.000 1.087 7 H CA 1.474 57.547 56.048 0.043 0.000 1.319 7 H CB -0.108 29.673 29.762 0.032 0.000 1.379 7 H HN 0.298 nan 8.280 nan 0.000 0.501 8 N N 0.398 119.104 118.700 0.009 0.000 2.289 8 N HA -0.093 4.668 4.740 0.035 0.000 0.184 8 N C 1.811 177.314 175.510 -0.011 0.000 1.016 8 N CA 1.097 54.103 53.050 -0.072 0.000 0.872 8 N CB -0.222 38.246 38.487 -0.032 0.000 0.973 8 N HN 0.423 nan 8.380 nan 0.000 0.433 9 A N 0.429 123.273 122.820 0.040 0.000 1.930 9 A HA -0.044 4.297 4.320 0.035 0.000 0.217 9 A C 2.234 179.863 177.584 0.075 0.000 1.175 9 A CA 0.958 53.026 52.037 0.053 0.000 0.627 9 A CB -0.718 18.318 19.000 0.059 0.000 0.815 9 A HN 0.445 nan 8.150 nan 0.000 0.443 10 L N -0.655 120.631 121.223 0.106 0.000 2.093 10 L HA -0.147 4.214 4.340 0.035 0.000 0.208 10 L C 2.265 179.273 176.870 0.231 0.000 1.085 10 L CA 1.829 56.768 54.840 0.165 0.000 0.755 10 L CB -0.278 41.914 42.059 0.221 0.000 0.904 10 L HN 0.305 nan 8.230 nan 0.000 0.435 11 K N -0.060 120.408 120.400 0.114 0.000 2.148 11 K HA -0.104 4.237 4.320 0.035 0.000 0.204 11 K C 1.959 178.680 176.600 0.202 0.000 1.050 11 K CA 1.189 57.545 56.287 0.115 0.000 0.942 11 K CB -0.188 32.255 32.500 -0.094 0.000 0.724 11 K HN 0.367 nan 8.250 nan 0.000 0.446 12 L N 0.662 121.952 121.223 0.113 0.000 2.456 12 L HA -0.089 4.272 4.340 0.035 0.000 0.224 12 L C 2.107 179.038 176.870 0.102 0.000 1.148 12 L CA 0.720 55.612 54.840 0.087 0.000 0.825 12 L CB -0.258 41.825 42.059 0.039 0.000 0.937 12 L HN 0.134 nan 8.230 nan 0.000 0.450 13 R N -0.867 119.710 120.500 0.129 0.000 2.236 13 R HA 0.036 4.397 4.340 0.035 0.000 0.208 13 R C 0.034 176.304 176.300 -0.051 0.000 1.036 13 R CA 0.314 56.424 56.100 0.016 0.000 1.001 13 R CB 0.111 30.387 30.300 -0.039 0.000 0.896 13 R HN 0.088 nan 8.270 nan 0.000 0.464 14 F N 1.021 120.984 119.950 0.021 0.000 2.377 14 F HA 0.309 4.857 4.527 0.035 0.000 0.328 14 F C -1.813 174.008 175.800 0.037 0.000 1.094 14 F CA -3.062 54.955 58.000 0.029 0.000 1.093 14 F CB 0.440 39.462 39.000 0.037 0.000 1.214 14 F HN -0.270 nan 8.300 nan 0.000 0.518 15 P HA 0.106 nan 4.420 nan 0.000 0.271 15 P C -0.026 177.383 177.300 0.181 0.000 1.218 15 P CA 0.114 63.298 63.100 0.139 0.000 0.780 15 P CB 0.880 32.639 31.700 0.098 0.000 0.901 16 A N 3.608 126.522 122.820 0.156 0.000 1.927 16 A HA -0.266 4.075 4.320 0.035 0.000 0.220 16 A C 1.796 179.532 177.584 0.253 0.000 1.185 16 A CA 2.091 54.271 52.037 0.238 0.000 0.639 16 A CB -1.192 17.923 19.000 0.192 0.000 0.820 16 A HN 0.747 nan 8.150 nan 0.000 0.451 17 E N -0.875 119.404 120.200 0.131 0.000 2.338 17 E HA -0.180 4.192 4.350 0.035 0.000 0.197 17 E C 0.659 177.330 176.600 0.118 0.000 1.007 17 E CA 1.144 57.596 56.400 0.087 0.000 0.849 17 E CB -0.312 29.392 29.700 0.008 0.000 0.774 17 E HN 0.488 nan 8.360 nan 0.000 0.506 18 D N 0.952 121.435 120.400 0.138 0.000 2.249 18 D HA -0.049 4.612 4.640 0.035 0.000 0.205 18 D C 1.504 177.829 176.300 0.042 0.000 0.962 18 D CA 0.657 54.731 54.000 0.123 0.000 0.860 18 D CB 0.175 41.120 40.800 0.241 0.000 0.955 18 D HN 0.177 nan 8.370 nan 0.000 0.505 19 E N -0.457 119.790 120.200 0.078 0.000 2.452 19 E HA 0.011 4.382 4.350 0.035 0.000 0.197 19 E C 0.197 176.714 176.600 -0.138 0.000 1.022 19 E CA -0.366 56.035 56.400 0.001 0.000 0.890 19 E CB 0.110 29.897 29.700 0.145 0.000 0.918 19 E HN 0.191 nan 8.360 nan 0.000 0.496 20 F N 4.751 124.504 119.950 -0.328 0.000 2.602 20 F HA 0.046 4.595 4.527 0.035 0.000 0.385 20 F C -1.702 173.816 175.800 -0.469 0.000 1.063 20 F CA -2.100 55.502 58.000 -0.663 0.000 1.233 20 F CB 0.403 39.182 39.000 -0.368 0.000 1.067 20 F HN -0.132 nan 8.300 nan 0.000 0.564 21 P HA 0.024 nan 4.420 nan 0.000 0.272 21 P C -1.176 175.690 177.300 -0.723 0.000 1.223 21 P CA -0.299 62.329 63.100 -0.786 0.000 0.784 21 P CB 0.802 32.052 31.700 -0.752 0.000 0.923 22 D N 2.219 122.366 120.400 -0.423 0.000 2.411 22 D HA 0.143 4.804 4.640 0.035 0.000 0.225 22 D C 0.308 176.363 176.300 -0.410 0.000 1.156 22 D CA -0.215 53.614 54.000 -0.285 0.000 0.874 22 D CB -0.274 40.442 40.800 -0.141 0.000 1.034 22 D HN 0.224 nan 8.370 nan 0.000 0.502 23 L N 2.997 123.955 121.223 -0.441 0.000 2.872 23 L HA 0.079 4.440 4.340 0.035 0.000 0.245 23 L C 2.073 178.850 176.870 -0.156 0.000 1.211 23 L CA -0.167 54.315 54.840 -0.597 0.000 1.013 23 L CB -0.079 41.667 42.059 -0.522 0.000 1.326 23 L HN 0.338 nan 8.230 nan 0.000 0.525 24 S N 0.695 116.362 115.700 -0.054 0.000 2.387 24 S HA -0.194 4.297 4.470 0.035 0.000 0.230 24 S C 1.587 176.232 174.600 0.074 0.000 1.035 24 S CA 1.146 59.358 58.200 0.022 0.000 1.014 24 S CB -0.129 63.081 63.200 0.016 0.000 0.836 24 S HN 0.402 nan 8.310 nan 0.000 0.466 25 A N 0.532 123.450 122.820 0.163 0.000 2.545 25 A HA 0.501 4.842 4.320 0.035 0.000 0.277 25 A C -0.224 177.412 177.584 0.087 0.000 1.301 25 A CA -0.590 51.509 52.037 0.104 0.000 0.935 25 A CB -0.227 18.798 19.000 0.042 0.000 1.093 25 A HN 0.546 nan 8.150 nan 0.000 0.519 26 H N -0.933 118.098 119.070 -0.066 0.000 2.525 26 H HA 0.580 5.157 4.556 0.035 0.000 0.340 26 H C -0.240 175.046 175.328 -0.070 0.000 1.168 26 H CA -0.855 55.145 56.048 -0.080 0.000 1.247 26 H CB 0.938 30.645 29.762 -0.092 0.000 1.568 26 H HN 0.262 nan 8.280 nan 0.000 0.536 27 N N 1.261 119.966 118.700 0.008 0.000 2.697 27 N HA 0.100 4.861 4.740 0.035 0.000 0.253 27 N C -1.819 173.655 175.510 -0.060 0.000 1.604 27 N CA -0.596 52.437 53.050 -0.028 0.000 0.772 27 N CB -0.030 38.435 38.487 -0.036 0.000 1.267 27 N HN 0.767 nan 8.380 nan 0.000 0.510 28 N N -1.465 117.206 118.700 -0.047 0.000 2.455 28 N HA 0.339 5.100 4.740 0.035 0.000 0.278 28 N C 0.486 175.946 175.510 -0.083 0.000 1.291 28 N CA -0.648 52.360 53.050 -0.070 0.000 0.780 28 N CB 0.761 39.253 38.487 0.008 0.000 1.520 28 N HN -0.070 nan 8.380 nan 0.000 0.486 29 H N -0.125 118.967 119.070 0.038 0.000 2.387 29 H HA -0.109 4.469 4.556 0.035 0.000 0.299 29 H C 1.403 176.750 175.328 0.032 0.000 1.099 29 H CA 1.610 57.683 56.048 0.041 0.000 1.315 29 H CB 0.073 29.868 29.762 0.054 0.000 1.380 29 H HN 0.551 nan 8.280 nan 0.000 0.513 30 M N 0.917 120.593 119.600 0.127 0.000 2.086 30 M HA -0.115 4.386 4.480 0.035 0.000 0.261 30 M C 2.390 178.697 176.300 0.011 0.000 1.067 30 M CA 1.807 57.134 55.300 0.045 0.000 1.116 30 M CB -0.705 31.896 32.600 0.003 0.000 1.348 30 M HN 0.195 nan 8.290 nan 0.000 0.407 31 A N 0.133 122.950 122.820 -0.005 0.000 2.019 31 A HA -0.206 4.135 4.320 0.035 0.000 0.219 31 A C 2.219 179.806 177.584 0.005 0.000 1.164 31 A CA 1.919 53.935 52.037 -0.035 0.000 0.644 31 A CB -0.750 18.232 19.000 -0.030 0.000 0.805 31 A HN 0.684 nan 8.150 nan 0.000 0.449 32 K N -0.491 119.924 120.400 0.025 0.000 2.155 32 K HA -0.011 4.330 4.320 0.035 0.000 0.203 32 K C 1.312 177.949 176.600 0.061 0.000 1.052 32 K CA 1.471 57.781 56.287 0.038 0.000 0.948 32 K CB -0.037 32.486 32.500 0.037 0.000 0.728 32 K HN 0.250 nan 8.250 nan 0.000 0.448 33 V N 0.886 120.842 119.914 0.070 0.000 3.125 33 V HA 0.022 4.163 4.120 0.035 0.000 0.249 33 V C 0.635 176.776 176.094 0.079 0.000 1.113 33 V CA 0.054 62.400 62.300 0.076 0.000 1.106 33 V CB 0.263 32.136 31.823 0.083 0.000 0.768 33 V HN 0.227 nan 8.190 nan 0.000 0.468 34 L N 3.252 124.521 121.223 0.076 0.000 2.448 34 L HA 0.232 4.593 4.340 0.035 0.000 0.278 34 L C 0.871 177.883 176.870 0.237 0.000 1.201 34 L CA 0.469 55.386 54.840 0.129 0.000 1.036 34 L CB -0.407 41.689 42.059 0.061 0.000 1.325 34 L HN 0.420 nan 8.230 nan 0.000 0.441 35 T N 1.489 116.158 114.554 0.191 0.000 2.849 35 T HA 0.385 4.756 4.350 0.035 0.000 0.284 35 T C -1.675 173.067 174.700 0.070 0.000 1.004 35 T CA -1.614 60.569 62.100 0.138 0.000 1.021 35 T CB 1.022 69.920 68.868 0.049 0.000 1.013 35 T HN 0.288 nan 8.240 nan 0.000 0.527 36 P HA -0.042 nan 4.420 nan 0.000 0.218 36 P C 1.210 178.382 177.300 -0.214 0.000 1.148 36 P CA 0.927 63.583 63.100 -0.740 0.000 0.822 36 P CB 0.082 31.346 31.700 -0.725 0.000 0.784 37 E N -0.745 119.396 120.200 -0.097 0.000 2.028 37 E HA -0.147 4.224 4.350 0.035 0.000 0.191 37 E C 1.827 178.448 176.600 0.034 0.000 0.988 37 E CA 0.806 57.191 56.400 -0.026 0.000 0.799 37 E CB -1.333 28.356 29.700 -0.019 0.000 0.755 37 E HN 0.081 nan 8.360 nan 0.000 0.447 38 L N -0.160 121.106 121.223 0.073 0.000 2.079 38 L HA -0.180 4.181 4.340 0.035 0.000 0.210 38 L C 2.119 179.072 176.870 0.140 0.000 1.081 38 L CA 1.690 56.589 54.840 0.100 0.000 0.752 38 L CB -0.606 41.521 42.059 0.113 0.000 0.896 38 L HN 0.209 nan 8.230 nan 0.000 0.433 39 Y N -0.001 120.362 120.300 0.106 0.000 2.181 39 Y HA -0.186 4.385 4.550 0.035 0.000 0.288 39 Y C 2.388 178.340 175.900 0.087 0.000 1.146 39 Y CA 1.726 59.912 58.100 0.144 0.000 1.164 39 Y CB -0.516 38.161 38.460 0.361 0.000 0.982 39 Y HN 0.236 nan 8.280 nan 0.000 0.515 40 A N -0.053 122.818 122.820 0.084 0.000 1.969 40 A HA -0.160 4.181 4.320 0.035 0.000 0.218 40 A C 2.032 179.587 177.584 -0.049 0.000 1.169 40 A CA 1.777 53.812 52.037 -0.005 0.000 0.635 40 A CB -0.566 18.451 19.000 0.028 0.000 0.810 40 A HN 0.643 nan 8.150 nan 0.000 0.445 41 E N -0.429 119.757 120.200 -0.024 0.000 2.072 41 E HA -0.020 4.351 4.350 0.035 0.000 0.190 41 E C 1.594 178.175 176.600 -0.031 0.000 0.982 41 E CA 1.011 57.399 56.400 -0.020 0.000 0.803 41 E CB -0.129 29.573 29.700 0.003 0.000 0.755 41 E HN 0.617 nan 8.360 nan 0.000 0.453 42 L N 0.622 121.826 121.223 -0.031 0.000 2.556 42 L HA 0.132 4.493 4.340 0.035 0.000 0.226 42 L C 2.390 179.258 176.870 -0.003 0.000 1.089 42 L CA -0.010 54.845 54.840 0.025 0.000 0.864 42 L CB -0.112 42.044 42.059 0.160 0.000 1.067 42 L HN 0.046 nan 8.230 nan 0.000 0.477 43 R N 1.304 121.667 120.500 -0.227 0.000 2.200 43 R HA -0.102 4.260 4.340 0.035 0.000 0.234 43 R C 1.925 178.142 176.300 -0.138 0.000 1.127 43 R CA 1.362 57.263 56.100 -0.332 0.000 0.989 43 R CB -0.455 29.422 30.300 -0.706 0.000 0.869 43 R HN 0.220 nan 8.270 nan 0.000 0.459 44 A N 1.313 124.086 122.820 -0.078 0.000 2.072 44 A HA 0.077 4.419 4.320 0.035 0.000 0.216 44 A C 0.473 178.057 177.584 0.001 0.000 1.156 44 A CA 0.194 52.210 52.037 -0.034 0.000 0.701 44 A CB -0.009 18.973 19.000 -0.030 0.000 0.816 44 A HN 0.267 nan 8.150 nan 0.000 0.458 45 K N 0.263 120.675 120.400 0.019 0.000 2.319 45 K HA 0.379 4.720 4.320 0.035 0.000 0.265 45 K C -0.219 176.448 176.600 0.112 0.000 1.000 45 K CA 0.288 56.579 56.287 0.007 0.000 0.943 45 K CB 0.580 33.001 32.500 -0.133 0.000 0.950 45 K HN 0.213 nan 8.250 nan 0.000 0.485 46 S N 0.204 115.940 115.700 0.061 0.000 2.556 46 S HA 0.250 4.741 4.470 0.035 0.000 0.271 46 S C -0.888 173.773 174.600 0.102 0.000 1.135 46 S CA -0.695 57.593 58.200 0.147 0.000 0.858 46 S CB 1.958 65.223 63.200 0.107 0.000 1.114 46 S HN 0.557 nan 8.310 nan 0.000 0.468 47 T N 2.580 117.254 114.554 0.199 0.000 2.881 47 T HA 0.490 4.861 4.350 0.035 0.000 0.278 47 T C -1.823 172.961 174.700 0.140 0.000 0.982 47 T CA -1.733 60.464 62.100 0.162 0.000 0.989 47 T CB 0.835 69.861 68.868 0.263 0.000 1.058 47 T HN 0.426 nan 8.240 nan 0.000 0.529 48 P HA -0.069 nan 4.420 nan 0.000 0.219 48 P C 1.205 178.585 177.300 0.133 0.000 1.146 48 P CA 0.946 64.105 63.100 0.098 0.000 0.808 48 P CB 0.067 31.811 31.700 0.074 0.000 0.779 49 S N -2.396 113.414 115.700 0.184 0.000 2.593 49 S HA 0.298 4.789 4.470 0.035 0.000 0.217 49 S C 1.561 176.377 174.600 0.360 0.000 0.966 49 S CA 0.386 58.739 58.200 0.256 0.000 0.914 49 S CB -0.970 62.418 63.200 0.314 0.000 0.776 49 S HN 0.275 nan 8.310 nan 0.000 0.523 50 G N 0.430 109.394 108.800 0.274 0.000 2.157 50 G HA2 -0.263 3.718 3.960 0.035 0.000 0.248 50 G HA3 -0.263 3.718 3.960 0.035 0.000 0.248 50 G C -0.203 174.837 174.900 0.233 0.000 0.979 50 G CA -0.095 45.157 45.100 0.253 0.000 0.650 50 G HN 0.527 nan 8.290 nan 0.000 0.529 51 F N 3.220 123.157 119.950 -0.021 0.000 2.495 51 F HA 0.542 5.091 4.527 0.036 0.000 0.365 51 F C 1.260 177.081 175.800 0.037 0.000 1.090 51 F CA 0.629 58.514 58.000 -0.192 0.000 1.235 51 F CB 0.936 39.760 39.000 -0.293 0.000 1.119 51 F HN 0.306 nan 8.300 nan 0.000 0.562 52 T N 3.163 117.503 114.554 -0.356 0.000 2.938 52 T HA 0.310 4.681 4.350 0.035 0.000 0.285 52 T C 0.776 175.072 174.700 -0.674 0.000 1.028 52 T CA -0.834 61.134 62.100 -0.220 0.000 1.005 52 T CB 1.278 70.049 68.868 -0.163 0.000 1.157 52 T HN 0.592 nan 8.240 nan 0.000 0.550 53 L N 0.624 121.460 121.223 -0.645 0.000 2.042 53 L HA -0.006 4.355 4.340 0.035 0.000 0.210 53 L C 1.938 178.513 176.870 -0.491 0.000 1.076 53 L CA 2.059 56.408 54.840 -0.819 0.000 0.749 53 L CB -1.108 40.718 42.059 -0.389 0.000 0.893 53 L HN 0.724 nan 8.230 nan 0.000 0.432 54 D N -0.180 120.025 120.400 -0.326 0.000 2.149 54 D HA -0.182 4.479 4.640 0.035 0.000 0.198 54 D C 1.776 177.880 176.300 -0.326 0.000 0.990 54 D CA 1.417 55.284 54.000 -0.221 0.000 0.839 54 D CB -0.154 40.554 40.800 -0.154 0.000 0.948 54 D HN 0.477 nan 8.370 nan 0.000 0.460 55 D N 0.012 120.085 120.400 -0.544 0.000 2.117 55 D HA -0.088 4.574 4.640 0.035 0.000 0.198 55 D C 2.338 178.282 176.300 -0.594 0.000 0.982 55 D CA 0.393 53.955 54.000 -0.728 0.000 0.828 55 D CB -0.218 39.640 40.800 -1.569 0.000 0.967 55 D HN 0.077 nan 8.370 nan 0.000 0.464 56 V N 2.196 121.724 119.914 -0.643 0.000 2.287 56 V HA -0.217 3.925 4.120 0.035 0.000 0.248 56 V C 2.446 178.449 176.094 -0.152 0.000 1.053 56 V CA 1.650 63.808 62.300 -0.237 0.000 1.027 56 V CB -0.500 31.065 31.823 -0.430 0.000 0.646 56 V HN 0.314 nan 8.190 nan 0.000 0.447 57 I N -2.381 118.060 120.570 -0.216 0.000 3.860 57 I HA 0.064 4.255 4.170 0.035 0.000 0.319 57 I C 2.198 178.253 176.117 -0.102 0.000 1.279 57 I CA 0.635 61.850 61.300 -0.141 0.000 1.220 57 I CB -0.203 37.703 38.000 -0.158 0.000 1.027 57 I HN 0.199 nan 8.210 nan 0.000 0.428 58 Q N 2.180 121.917 119.800 -0.105 0.000 2.062 58 Q HA -0.214 4.148 4.340 0.035 0.000 0.209 58 Q C 2.049 178.030 176.000 -0.032 0.000 0.996 58 Q CA 3.432 59.192 55.803 -0.073 0.000 0.859 58 Q CB -0.853 27.848 28.738 -0.062 0.000 0.920 58 Q HN 0.602 nan 8.270 nan 0.000 0.415 59 T N -0.812 113.741 114.554 -0.002 0.000 2.720 59 T HA -0.160 4.211 4.350 0.035 0.000 0.268 59 T C 1.616 176.325 174.700 0.015 0.000 1.037 59 T CA 1.349 63.459 62.100 0.017 0.000 1.144 59 T CB -0.846 68.047 68.868 0.042 0.000 0.864 59 T HN 0.589 nan 8.240 nan 0.000 0.444 60 G N 0.754 109.561 108.800 0.011 0.000 2.422 60 G HA2 -0.113 3.868 3.960 0.035 0.000 0.218 60 G HA3 -0.113 3.868 3.960 0.035 0.000 0.218 60 G C 1.657 176.594 174.900 0.062 0.000 1.140 60 G CA 0.701 45.817 45.100 0.028 0.000 0.775 60 G HN 0.457 nan 8.290 nan 0.000 0.545 61 V N 1.291 121.202 119.914 -0.005 0.000 2.323 61 V HA -0.102 4.039 4.120 0.035 0.000 0.244 61 V C 2.503 178.672 176.094 0.124 0.000 1.041 61 V CA 2.029 64.320 62.300 -0.015 0.000 1.025 61 V CB -0.410 31.337 31.823 -0.126 0.000 0.656 61 V HN 0.220 nan 8.190 nan 0.000 0.451 62 D N 0.278 120.699 120.400 0.035 0.000 2.144 62 D HA -0.071 4.590 4.640 0.035 0.000 0.199 62 D C 0.824 177.112 176.300 -0.020 0.000 0.984 62 D CA 1.010 55.018 54.000 0.013 0.000 0.834 62 D CB -0.248 40.549 40.800 -0.005 0.000 0.955 62 D HN 0.422 nan 8.370 nan 0.000 0.465 63 N N 1.395 120.077 118.700 -0.031 0.000 2.621 63 N HA 0.111 4.873 4.740 0.035 0.000 0.237 63 N C -1.959 173.433 175.510 -0.197 0.000 0.997 63 N CA -1.065 51.920 53.050 -0.108 0.000 0.918 63 N CB 2.070 40.520 38.487 -0.061 0.000 1.122 63 N HN 0.053 nan 8.380 nan 0.000 0.510 64 P HA -0.117 nan 4.420 nan 0.000 0.222 64 P C 0.849 177.925 177.300 -0.374 0.000 1.142 64 P CA 1.082 63.736 63.100 -0.742 0.000 0.788 64 P CB 0.510 31.676 31.700 -0.889 0.000 0.767 65 G N -0.569 108.023 108.800 -0.347 0.000 2.660 65 G HA2 -0.143 3.838 3.960 0.035 0.000 0.215 65 G HA3 -0.143 3.838 3.960 0.035 0.000 0.215 65 G C -0.827 173.796 174.900 -0.461 0.000 1.345 65 G CA -0.510 44.430 45.100 -0.268 0.000 0.877 65 G HN 0.374 nan 8.290 nan 0.000 0.549 66 H N -0.225 118.827 119.070 -0.031 0.000 2.959 66 H HA 0.634 5.211 4.556 0.035 0.000 0.296 66 H C -1.965 173.375 175.328 0.021 0.000 1.421 66 H CA -0.210 55.830 56.048 -0.013 0.000 1.206 66 H CB 1.656 31.412 29.762 -0.009 0.000 1.891 66 H HN 0.620 nan 8.280 nan 0.000 0.573 67 P HA 0.042 nan 4.420 nan 0.000 0.279 67 P C -0.081 177.405 177.300 0.309 0.000 1.282 67 P CA 0.094 63.323 63.100 0.215 0.000 0.788 67 P CB 1.484 33.330 31.700 0.244 0.000 1.139 68 Y N -2.221 118.087 120.300 0.013 0.000 2.763 68 Y HA -0.320 4.251 4.550 0.035 0.000 0.475 68 Y C 1.263 177.165 175.900 0.004 0.000 1.111 68 Y CA 1.825 59.928 58.100 0.006 0.000 2.854 68 Y CB -2.014 36.448 38.460 0.003 0.000 1.106 68 Y HN 0.380 nan 8.280 nan 0.000 0.605 69 I N 0.762 121.468 120.570 0.226 0.000 2.385 69 I HA 0.475 4.666 4.170 0.035 0.000 0.294 69 I C 0.119 176.280 176.117 0.074 0.000 0.988 69 I CA -0.781 60.590 61.300 0.118 0.000 1.265 69 I CB 0.999 39.065 38.000 0.110 0.000 1.388 69 I HN 0.461 nan 8.210 nan 0.000 0.480 70 M N 4.871 124.473 119.600 0.004 0.000 2.283 70 M HA 0.414 4.915 4.480 0.035 0.000 0.314 70 M C 0.606 176.912 176.300 0.010 0.000 1.153 70 M CA -0.417 54.842 55.300 -0.068 0.000 1.084 70 M CB 1.578 33.983 32.600 -0.324 0.000 1.468 70 M HN 0.809 nan 8.290 nan 0.000 0.474 71 T N -2.024 112.542 114.554 0.020 0.000 2.948 71 T HA 0.439 4.810 4.350 0.035 0.000 0.285 71 T C 0.845 175.647 174.700 0.170 0.000 1.019 71 T CA -1.078 61.078 62.100 0.093 0.000 1.013 71 T CB 1.165 70.070 68.868 0.062 0.000 1.117 71 T HN 0.373 nan 8.240 nan 0.000 0.533 72 V N 0.747 120.784 119.914 0.203 0.000 2.323 72 V HA 0.179 4.321 4.120 0.035 0.000 0.244 72 V C 2.422 178.622 176.094 0.177 0.000 1.041 72 V CA 1.764 64.210 62.300 0.244 0.000 1.025 72 V CB -1.732 30.200 31.823 0.181 0.000 0.656 72 V HN 1.446 nan 8.190 nan 0.000 0.451 73 G N 0.215 109.086 108.800 0.119 0.000 2.153 73 G HA2 -0.280 3.701 3.960 0.035 0.000 0.252 73 G HA3 -0.280 3.701 3.960 0.035 0.000 0.252 73 G C 0.146 175.084 174.900 0.064 0.000 0.994 73 G CA 0.491 45.637 45.100 0.078 0.000 0.698 73 G HN 1.328 nan 8.290 nan 0.000 0.521 74 C N -2.274 117.088 119.300 0.103 0.000 3.307 74 C HA 0.921 5.402 4.460 0.035 0.000 0.333 74 C C -0.131 174.983 174.990 0.206 0.000 1.291 74 C CA -0.430 58.650 59.018 0.104 0.000 1.273 74 C CB 1.664 29.421 27.740 0.028 0.000 1.580 74 C HN 1.892 nan 8.230 nan 0.000 0.481 75 V N -1.387 118.670 119.914 0.239 0.000 3.159 75 V HA 1.007 5.148 4.120 0.035 0.000 0.308 75 V C -0.073 176.193 176.094 0.286 0.000 1.190 75 V CA -0.098 62.347 62.300 0.242 0.000 1.037 75 V CB 1.179 33.108 31.823 0.178 0.000 1.060 75 V HN 2.334 nan 8.190 nan 0.000 0.437 76 A N 1.022 123.848 122.820 0.010 0.000 2.306 76 A HA 0.797 5.138 4.320 0.035 0.000 0.314 76 A C 1.011 178.377 177.584 -0.363 0.000 1.164 76 A CA 0.024 51.929 52.037 -0.219 0.000 0.822 76 A CB 1.191 19.737 19.000 -0.756 0.000 1.130 76 A HN 1.948 nan 8.150 nan 0.000 0.496 77 G N 0.604 108.840 108.800 -0.940 0.000 2.887 77 G HA2 0.404 4.385 3.960 0.035 0.000 0.211 77 G HA3 0.404 4.385 3.960 0.035 0.000 0.211 77 G C -0.092 174.427 174.900 -0.634 0.000 1.152 77 G CA 0.819 44.972 45.100 -1.577 0.000 0.769 77 G HN 0.917 nan 8.290 nan 0.000 0.541 78 D N -2.697 117.487 120.400 -0.359 0.000 2.725 78 D HA 0.059 4.720 4.640 0.035 0.000 0.292 78 D C 0.574 176.862 176.300 -0.020 0.000 1.288 78 D CA -0.702 53.244 54.000 -0.089 0.000 0.784 78 D CB 0.485 41.286 40.800 0.001 0.000 1.308 78 D HN -0.074 nan 8.370 nan 0.000 0.429 79 E N -0.529 119.712 120.200 0.068 0.000 2.110 79 E HA -0.228 4.143 4.350 0.035 0.000 0.193 79 E C 0.861 177.536 176.600 0.125 0.000 0.988 79 E CA 1.446 57.918 56.400 0.120 0.000 0.804 79 E CB 0.119 29.893 29.700 0.124 0.000 0.745 79 E HN 0.457 nan 8.360 nan 0.000 0.458 80 E N 0.029 120.288 120.200 0.098 0.000 2.204 80 E HA -0.097 4.274 4.350 0.035 0.000 0.194 80 E C 2.012 178.693 176.600 0.134 0.000 0.989 80 E CA 0.883 57.345 56.400 0.103 0.000 0.824 80 E CB -0.027 29.725 29.700 0.087 0.000 0.756 80 E HN 0.086 nan 8.360 nan 0.000 0.477 81 S N 0.067 115.851 115.700 0.140 0.000 2.374 81 S HA -0.206 4.285 4.470 0.035 0.000 0.227 81 S C 1.449 176.225 174.600 0.292 0.000 1.037 81 S CA 1.196 59.576 58.200 0.301 0.000 1.024 81 S CB -0.393 62.889 63.200 0.136 0.000 0.861 81 S HN 0.350 nan 8.310 nan 0.000 0.456 82 Y N 1.243 121.591 120.300 0.080 0.000 2.333 82 Y HA -0.062 4.509 4.550 0.036 0.000 0.290 82 Y C 2.482 178.479 175.900 0.162 0.000 1.144 82 Y CA 1.162 59.253 58.100 -0.015 0.000 1.228 82 Y CB -0.279 38.070 38.460 -0.186 0.000 0.985 82 Y HN 0.251 nan 8.280 nan 0.000 0.542 83 E N -0.393 119.952 120.200 0.240 0.000 2.057 83 E HA -0.070 4.301 4.350 0.035 0.000 0.190 83 E C 2.193 178.833 176.600 0.067 0.000 0.969 83 E CA 1.028 57.513 56.400 0.143 0.000 0.812 83 E CB -0.447 29.303 29.700 0.083 0.000 0.777 83 E HN 0.084 nan 8.360 nan 0.000 0.455 84 V N 0.253 120.148 119.914 -0.031 0.000 2.392 84 V HA -0.185 3.956 4.120 0.035 0.000 0.249 84 V C 0.919 176.700 176.094 -0.523 0.000 1.059 84 V CA 1.542 63.642 62.300 -0.332 0.000 1.051 84 V CB -0.479 31.023 31.823 -0.535 0.000 0.658 84 V HN 0.247 nan 8.190 nan 0.000 0.455 85 F N 0.077 120.146 119.950 0.199 0.000 2.908 85 F HA 0.263 4.811 4.527 0.035 0.000 0.328 85 F C 1.600 177.550 175.800 0.250 0.000 1.211 85 F CA -0.718 57.373 58.000 0.152 0.000 1.291 85 F CB -0.314 38.726 39.000 0.066 0.000 0.962 85 F HN 0.122 nan 8.300 nan 0.000 0.505 86 K N -0.993 119.612 120.400 0.341 0.000 2.209 86 K HA -0.142 4.199 4.320 0.035 0.000 0.204 86 K C 0.770 177.522 176.600 0.253 0.000 1.048 86 K CA 1.775 58.273 56.287 0.351 0.000 0.940 86 K CB -0.125 32.508 32.500 0.222 0.000 0.729 86 K HN 0.062 nan 8.250 nan 0.000 0.451 87 D N 0.777 121.278 120.400 0.168 0.000 2.312 87 D HA -0.079 4.582 4.640 0.035 0.000 0.211 87 D C 1.603 177.967 176.300 0.108 0.000 0.964 87 D CA 0.566 54.637 54.000 0.119 0.000 0.877 87 D CB 0.181 41.031 40.800 0.082 0.000 0.924 87 D HN 0.213 nan 8.370 nan 0.000 0.515 88 L N -0.743 120.532 121.223 0.087 0.000 2.269 88 L HA 0.035 4.397 4.340 0.035 0.000 0.200 88 L C 1.775 178.635 176.870 -0.016 0.000 1.069 88 L CA 0.815 55.633 54.840 -0.036 0.000 0.804 88 L CB -0.653 41.280 42.059 -0.210 0.000 0.987 88 L HN -0.170 nan 8.230 nan 0.000 0.468 89 F N 1.366 121.434 119.950 0.198 0.000 2.146 89 F HA -0.157 4.391 4.527 0.036 0.000 0.298 89 F C 2.391 178.319 175.800 0.213 0.000 1.096 89 F CA 1.291 59.428 58.000 0.229 0.000 1.275 89 F CB -0.747 38.460 39.000 0.344 0.000 1.008 89 F HN 0.166 nan 8.300 nan 0.000 0.480 90 D N 0.654 121.284 120.400 0.382 0.000 2.103 90 D HA -0.176 4.485 4.640 0.035 0.000 0.190 90 D C -0.327 176.105 176.300 0.220 0.000 0.997 90 D CA 1.970 56.141 54.000 0.285 0.000 0.833 90 D CB -1.999 38.928 40.800 0.212 0.000 0.961 90 D HN 0.200 nan 8.370 nan 0.000 0.447 91 P HA -0.056 nan 4.420 nan 0.000 0.218 91 P C 1.942 179.328 177.300 0.143 0.000 1.149 91 P CA 0.836 64.020 63.100 0.140 0.000 0.817 91 P CB 0.045 31.813 31.700 0.114 0.000 0.785 92 I N -0.482 120.183 120.570 0.159 0.000 2.202 92 I HA -0.203 3.988 4.170 0.035 0.000 0.242 92 I C 2.645 178.795 176.117 0.055 0.000 1.091 92 I CA 1.308 62.676 61.300 0.113 0.000 1.368 92 I CB -0.486 37.615 38.000 0.169 0.000 1.058 92 I HN -0.168 nan 8.210 nan 0.000 0.410 93 I N 0.462 121.146 120.570 0.189 0.000 2.226 93 I HA -0.296 3.895 4.170 0.035 0.000 0.245 93 I C 2.597 178.858 176.117 0.240 0.000 1.100 93 I CA 1.393 62.841 61.300 0.247 0.000 1.374 93 I CB -0.362 37.812 38.000 0.289 0.000 1.057 93 I HN 0.290 nan 8.210 nan 0.000 0.413 94 E N 0.731 121.058 120.200 0.210 0.000 2.085 94 E HA -0.299 4.072 4.350 0.035 0.000 0.194 94 E C 1.865 178.545 176.600 0.135 0.000 0.994 94 E CA 1.541 58.056 56.400 0.191 0.000 0.801 94 E CB 0.009 29.795 29.700 0.144 0.000 0.743 94 E HN 0.384 nan 8.360 nan 0.000 0.453 95 D N -0.111 120.338 120.400 0.082 0.000 2.097 95 D HA -0.157 4.504 4.640 0.035 0.000 0.197 95 D C 2.166 178.441 176.300 -0.042 0.000 0.984 95 D CA 0.867 54.903 54.000 0.060 0.000 0.826 95 D CB 0.041 40.919 40.800 0.130 0.000 0.973 95 D HN -0.021 nan 8.370 nan 0.000 0.460 96 R N 0.117 120.452 120.500 -0.275 0.000 2.115 96 R HA -0.068 4.293 4.340 0.035 0.000 0.230 96 R C 0.998 177.037 176.300 -0.434 0.000 1.111 96 R CA 1.285 57.106 56.100 -0.464 0.000 0.976 96 R CB -0.374 29.513 30.300 -0.688 0.000 0.870 96 R HN 0.236 nan 8.270 nan 0.000 0.445 97 H N -0.635 118.440 119.070 0.008 0.000 2.539 97 H HA 0.282 4.859 4.556 0.035 0.000 0.293 97 H C 0.129 175.529 175.328 0.120 0.000 1.156 97 H CA 0.192 56.268 56.048 0.047 0.000 1.012 97 H CB 0.080 29.838 29.762 -0.007 0.000 1.600 97 H HN 0.429 nan 8.280 nan 0.000 0.538 98 G N 0.961 109.852 108.800 0.152 0.000 2.371 98 G HA2 -0.229 3.753 3.960 0.035 0.000 0.299 98 G HA3 -0.229 3.753 3.960 0.035 0.000 0.299 98 G C 1.172 176.174 174.900 0.170 0.000 1.014 98 G CA 0.665 45.857 45.100 0.153 0.000 1.097 98 G HN 0.922 nan 8.290 nan 0.000 0.512 99 G N -1.485 107.411 108.800 0.159 0.000 2.147 99 G HA2 -0.198 3.783 3.960 0.035 0.000 0.244 99 G HA3 -0.198 3.783 3.960 0.035 0.000 0.244 99 G C 0.374 175.372 174.900 0.162 0.000 1.005 99 G CA 0.629 45.812 45.100 0.138 0.000 0.713 99 G HN 1.929 nan 8.290 nan 0.000 0.515 100 Y N 2.257 122.618 120.300 0.102 0.000 2.605 100 Y HA 0.423 4.995 4.550 0.036 0.000 0.336 100 Y C 0.891 176.853 175.900 0.103 0.000 1.111 100 Y CA -0.098 58.055 58.100 0.089 0.000 1.422 100 Y CB 0.487 38.996 38.460 0.082 0.000 1.193 100 Y HN 0.092 nan 8.280 nan 0.000 0.526 101 K N 7.601 127.845 120.400 -0.260 0.000 2.098 101 K HA 0.205 4.546 4.320 0.035 0.000 0.257 101 K C -1.830 174.703 176.600 -0.111 0.000 0.999 101 K CA -1.927 54.277 56.287 -0.138 0.000 0.924 101 K CB 0.731 33.149 32.500 -0.136 0.000 1.028 101 K HN 0.382 nan 8.250 nan 0.000 0.466 102 P HA -0.140 nan 4.420 nan 0.000 0.221 102 P C 0.909 177.962 177.300 -0.412 0.000 1.145 102 P CA 1.268 64.282 63.100 -0.143 0.000 0.795 102 P CB 0.260 31.913 31.700 -0.079 0.000 0.775 103 S N -3.153 112.398 115.700 -0.247 0.000 2.548 103 S HA 0.059 4.550 4.470 0.035 0.000 0.215 103 S C 0.734 175.220 174.600 -0.189 0.000 0.976 103 S CA -0.253 57.814 58.200 -0.223 0.000 0.908 103 S CB -0.615 62.501 63.200 -0.141 0.000 0.781 103 S HN -0.032 nan 8.310 nan 0.000 0.519 104 D N 2.310 122.560 120.400 -0.250 0.000 2.360 104 D HA 0.240 4.901 4.640 0.035 0.000 0.242 104 D C -0.079 176.213 176.300 -0.014 0.000 1.184 104 D CA 0.276 54.100 54.000 -0.293 0.000 0.930 104 D CB 0.588 40.873 40.800 -0.858 0.000 1.161 104 D HN 0.452 nan 8.370 nan 0.000 0.447 105 E N 0.216 120.442 120.200 0.044 0.000 2.212 105 E HA 0.196 4.567 4.350 0.035 0.000 0.268 105 E C -1.331 175.407 176.600 0.230 0.000 0.902 105 E CA -0.709 55.778 56.400 0.145 0.000 0.779 105 E CB 1.298 31.035 29.700 0.061 0.000 1.172 105 E HN 0.390 nan 8.360 nan 0.000 0.409 106 H N 3.020 122.150 119.070 0.100 0.000 2.476 106 H HA 0.352 4.929 4.556 0.035 0.000 0.328 106 H C -1.057 174.313 175.328 0.070 0.000 1.073 106 H CA -0.451 55.622 56.048 0.041 0.000 1.229 106 H CB 0.810 30.493 29.762 -0.131 0.000 1.432 106 H HN 0.229 nan 8.280 nan 0.000 0.477 107 K N 4.092 124.195 120.400 -0.495 0.000 2.213 107 K HA 0.281 4.622 4.320 0.035 0.000 0.270 107 K C -0.690 175.726 176.600 -0.307 0.000 1.002 107 K CA -0.742 55.402 56.287 -0.238 0.000 0.868 107 K CB 1.573 34.004 32.500 -0.115 0.000 1.093 107 K HN 0.582 nan 8.250 nan 0.000 0.454 108 T N 1.872 116.445 114.554 0.031 0.000 2.799 108 T HA 0.155 4.526 4.350 0.035 0.000 0.286 108 T C -0.798 173.975 174.700 0.122 0.000 0.973 108 T CA -0.356 61.842 62.100 0.164 0.000 1.035 108 T CB 0.721 69.748 68.868 0.265 0.000 0.932 108 T HN 0.435 nan 8.240 nan 0.000 0.469 109 D N 3.118 123.621 120.400 0.172 0.000 2.386 109 D HA 0.242 4.903 4.640 0.035 0.000 0.247 109 D C -0.263 176.186 176.300 0.249 0.000 1.336 109 D CA -0.476 53.622 54.000 0.162 0.000 0.976 109 D CB 0.604 41.486 40.800 0.138 0.000 1.257 109 D HN 0.363 nan 8.370 nan 0.000 0.570 110 L N 2.964 124.300 121.223 0.188 0.000 2.984 110 L HA 0.299 4.660 4.340 0.035 0.000 0.246 110 L C 0.459 177.345 176.870 0.027 0.000 1.268 110 L CA -0.325 54.609 54.840 0.157 0.000 1.054 110 L CB -0.038 42.078 42.059 0.096 0.000 1.393 110 L HN 0.165 nan 8.230 nan 0.000 0.532 111 N N 1.579 120.333 118.700 0.090 0.000 2.527 111 N HA 0.197 4.958 4.740 0.035 0.000 0.236 111 N C -1.501 174.073 175.510 0.106 0.000 0.999 111 N CA -2.231 50.846 53.050 0.045 0.000 0.935 111 N CB 1.379 39.900 38.487 0.057 0.000 1.132 111 N HN -0.103 nan 8.380 nan 0.000 0.511 112 P HA -0.133 nan 4.420 nan 0.000 0.218 112 P C 0.248 177.654 177.300 0.176 0.000 1.146 112 P CA 1.034 64.211 63.100 0.128 0.000 0.813 112 P CB 0.517 32.179 31.700 -0.063 0.000 0.778 113 D N -0.289 120.169 120.400 0.096 0.000 2.263 113 D HA -0.102 4.559 4.640 0.035 0.000 0.208 113 D C 1.438 177.794 176.300 0.092 0.000 0.971 113 D CA 0.762 54.810 54.000 0.080 0.000 0.867 113 D CB -0.511 40.317 40.800 0.047 0.000 0.929 113 D HN 0.174 nan 8.370 nan 0.000 0.492 114 N N 0.475 119.245 118.700 0.117 0.000 2.550 114 N HA -0.041 4.720 4.740 0.035 0.000 0.186 114 N C 0.619 176.189 175.510 0.102 0.000 1.110 114 N CA -0.018 53.094 53.050 0.102 0.000 0.912 114 N CB 0.078 38.629 38.487 0.107 0.000 0.968 114 N HN 0.216 nan 8.380 nan 0.000 0.448 115 L N 1.729 123.033 121.223 0.134 0.000 2.380 115 L HA 0.139 4.500 4.340 0.035 0.000 0.273 115 L C -0.226 176.683 176.870 0.065 0.000 1.138 115 L CA 0.001 54.896 54.840 0.092 0.000 0.832 115 L CB 0.745 42.883 42.059 0.132 0.000 1.124 115 L HN -0.055 nan 8.230 nan 0.000 0.454 116 Q N 4.656 124.478 119.800 0.036 0.000 2.368 116 Q HA 0.525 4.887 4.340 0.035 0.000 0.256 116 Q C 0.528 176.543 176.000 0.024 0.000 0.980 116 Q CA 0.384 56.205 55.803 0.030 0.000 0.887 116 Q CB 1.210 29.962 28.738 0.023 0.000 1.221 116 Q HN 1.017 nan 8.270 nan 0.000 0.458 117 G N 2.191 111.008 108.800 0.030 0.000 2.528 117 G HA2 -0.197 3.784 3.960 0.035 0.000 0.262 117 G HA3 -0.197 3.784 3.960 0.035 0.000 0.262 117 G C 0.575 175.493 174.900 0.029 0.000 1.200 117 G CA 0.243 45.359 45.100 0.026 0.000 0.951 117 G HN 1.448 nan 8.290 nan 0.000 0.566 118 G N -0.644 108.168 108.800 0.021 0.000 2.184 118 G HA2 -0.190 3.791 3.960 0.035 0.000 0.264 118 G HA3 -0.190 3.791 3.960 0.035 0.000 0.264 118 G C 0.925 175.845 174.900 0.034 0.000 0.975 118 G CA 1.575 46.687 45.100 0.019 0.000 0.642 118 G HN 2.117 nan 8.290 nan 0.000 0.536 119 D N 0.657 121.080 120.400 0.039 0.000 2.339 119 D HA 0.130 4.791 4.640 0.035 0.000 0.217 119 D C 0.639 176.962 176.300 0.038 0.000 1.050 119 D CA 0.899 54.925 54.000 0.043 0.000 0.856 119 D CB 0.006 40.832 40.800 0.043 0.000 0.922 119 D HN 0.482 nan 8.370 nan 0.000 0.518 120 D N 0.363 120.784 120.400 0.035 0.000 2.952 120 D HA 0.159 4.820 4.640 0.035 0.000 0.373 120 D C -0.051 176.273 176.300 0.041 0.000 1.360 120 D CA -0.542 53.480 54.000 0.036 0.000 0.788 120 D CB -0.510 40.309 40.800 0.032 0.000 1.192 120 D HN 0.062 nan 8.370 nan 0.000 0.462 121 L N 0.623 121.872 121.223 0.044 0.000 2.462 121 L HA 0.118 4.479 4.340 0.035 0.000 0.272 121 L C 0.767 177.683 176.870 0.076 0.000 1.166 121 L CA -0.203 54.669 54.840 0.054 0.000 0.880 121 L CB 0.394 42.484 42.059 0.051 0.000 1.142 121 L HN 0.181 nan 8.230 nan 0.000 0.473 122 D N 7.149 127.610 120.400 0.103 0.000 2.659 122 D HA -0.065 4.596 4.640 0.035 0.000 0.264 122 D C -1.136 175.246 176.300 0.136 0.000 1.329 122 D CA -1.058 53.029 54.000 0.146 0.000 0.963 122 D CB 0.923 41.874 40.800 0.253 0.000 1.136 122 D HN 0.326 nan 8.370 nan 0.000 0.554 123 P HA -0.151 nan 4.420 nan 0.000 0.226 123 P C 0.737 178.022 177.300 -0.024 0.000 1.146 123 P CA 0.567 63.685 63.100 0.030 0.000 0.773 123 P CB 0.389 32.099 31.700 0.016 0.000 0.772 124 N N -1.322 117.336 118.700 -0.070 0.000 2.457 124 N HA -0.081 4.680 4.740 0.035 0.000 0.180 124 N C 1.205 176.370 175.510 -0.575 0.000 1.050 124 N CA 1.002 53.868 53.050 -0.306 0.000 0.906 124 N CB -0.169 38.089 38.487 -0.383 0.000 0.968 124 N HN 0.378 nan 8.380 nan 0.000 0.445 125 Y N -0.610 119.705 120.300 0.023 0.000 2.736 125 Y HA 0.250 4.818 4.550 0.030 0.000 0.272 125 Y C 0.763 176.690 175.900 0.044 0.000 1.118 125 Y CA -0.233 57.886 58.100 0.032 0.000 1.248 125 Y CB 0.354 38.832 38.460 0.030 0.000 1.437 125 Y HN -0.301 nan 8.280 nan 0.000 0.481 126 V N 3.596 123.619 119.914 0.182 0.000 2.387 126 V HA 0.010 4.151 4.120 0.035 0.000 0.260 126 V C 0.898 177.040 176.094 0.081 0.000 1.054 126 V CA 0.235 62.613 62.300 0.129 0.000 0.967 126 V CB 0.364 32.253 31.823 0.109 0.000 1.036 126 V HN 0.395 nan 8.190 nan 0.000 0.481 127 L N 3.541 124.814 121.223 0.084 0.000 2.179 127 L HA 0.095 4.456 4.340 0.035 0.000 0.208 127 L C 0.975 177.856 176.870 0.019 0.000 1.096 127 L CA 0.868 55.736 54.840 0.046 0.000 0.779 127 L CB -0.021 42.072 42.059 0.058 0.000 0.922 127 L HN 0.834 nan 8.230 nan 0.000 0.443 128 S N -2.373 113.344 115.700 0.029 0.000 2.567 128 S HA 0.579 5.070 4.470 0.035 0.000 0.270 128 S C -0.793 173.813 174.600 0.010 0.000 1.152 128 S CA -0.842 57.345 58.200 -0.023 0.000 0.835 128 S CB 2.213 65.326 63.200 -0.145 0.000 1.115 128 S HN -0.067 nan 8.310 nan 0.000 0.459 129 S N 0.615 116.317 115.700 0.003 0.000 2.542 129 S HA 0.874 5.365 4.470 0.035 0.000 0.293 129 S C -0.791 173.814 174.600 0.007 0.000 1.089 129 S CA -0.878 57.333 58.200 0.018 0.000 0.961 129 S CB 1.791 65.008 63.200 0.028 0.000 1.062 129 S HN 0.873 nan 8.310 nan 0.000 0.483 130 R N 1.159 121.658 120.500 -0.001 0.000 2.643 130 R HA 0.688 5.049 4.340 0.035 0.000 0.269 130 R C -2.397 173.863 176.300 -0.067 0.000 1.037 130 R CA -0.479 55.612 56.100 -0.014 0.000 0.894 130 R CB 1.297 31.585 30.300 -0.020 0.000 1.238 130 R HN 0.484 nan 8.270 nan 0.000 0.459 131 V N 3.887 123.736 119.914 -0.108 0.000 2.525 131 V HA 0.581 4.722 4.120 0.035 0.000 0.299 131 V C -0.761 175.170 176.094 -0.273 0.000 1.034 131 V CA -0.782 61.334 62.300 -0.306 0.000 0.863 131 V CB 1.848 33.321 31.823 -0.584 0.000 0.999 131 V HN 0.756 nan 8.190 nan 0.000 0.423 132 R N 2.086 122.463 120.500 -0.205 0.000 2.750 132 R HA 0.895 5.256 4.340 0.035 0.000 0.281 132 R C -0.548 175.778 176.300 0.044 0.000 0.972 132 R CA -0.582 55.493 56.100 -0.043 0.000 0.912 132 R CB 2.429 32.678 30.300 -0.086 0.000 1.187 132 R HN 0.693 nan 8.270 nan 0.000 0.464 133 T N -0.436 114.210 114.554 0.153 0.000 2.731 133 T HA 0.721 5.093 4.350 0.035 0.000 0.300 133 T C -1.301 173.395 174.700 -0.006 0.000 1.283 133 T CA -0.614 61.557 62.100 0.118 0.000 1.005 133 T CB 1.879 70.909 68.868 0.271 0.000 1.420 133 T HN 0.728 nan 8.240 nan 0.000 0.503 134 G N 1.194 109.957 108.800 -0.062 0.000 2.612 134 G HA2 0.736 4.717 3.960 0.035 0.000 0.298 134 G HA3 0.736 4.717 3.960 0.035 0.000 0.298 134 G C -1.674 173.103 174.900 -0.205 0.000 1.336 134 G CA -0.596 44.443 45.100 -0.102 0.000 0.953 134 G HN 0.586 nan 8.290 nan 0.000 0.482 135 R N 0.041 120.411 120.500 -0.217 0.000 2.698 135 R HA 0.689 5.050 4.340 0.035 0.000 0.275 135 R C -1.091 175.163 176.300 -0.075 0.000 1.001 135 R CA -0.748 55.163 56.100 -0.315 0.000 0.896 135 R CB 2.170 32.001 30.300 -0.781 0.000 1.218 135 R HN 0.517 nan 8.270 nan 0.000 0.462 136 S N 1.662 117.380 115.700 0.030 0.000 2.503 136 S HA 0.585 5.076 4.470 0.035 0.000 0.301 136 S C 0.108 174.977 174.600 0.448 0.000 1.087 136 S CA -0.690 57.585 58.200 0.125 0.000 1.042 136 S CB 1.551 64.738 63.200 -0.022 0.000 1.043 136 S HN 0.369 nan 8.310 nan 0.000 0.489 137 I N 2.614 123.584 120.570 0.667 0.000 2.304 137 I HA 0.326 4.517 4.170 0.035 0.000 0.291 137 I C 0.662 177.060 176.117 0.469 0.000 1.018 137 I CA -0.550 61.047 61.300 0.494 0.000 1.260 137 I CB 0.802 38.943 38.000 0.235 0.000 1.390 137 I HN 0.501 nan 8.210 nan 0.000 0.475 138 R N 4.885 125.595 120.500 0.349 0.000 2.585 138 R HA 0.189 4.551 4.340 0.035 0.000 0.275 138 R C 1.031 177.406 176.300 0.125 0.000 1.018 138 R CA 1.393 57.635 56.100 0.236 0.000 1.072 138 R CB 0.258 30.671 30.300 0.190 0.000 0.953 138 R HN 0.979 nan 8.270 nan 0.000 0.419 139 G N 2.705 111.526 108.800 0.035 0.000 2.179 139 G HA2 -0.224 3.757 3.960 0.035 0.000 0.220 139 G HA3 -0.224 3.757 3.960 0.035 0.000 0.220 139 G C -0.505 174.186 174.900 -0.348 0.000 0.990 139 G CA -0.202 44.787 45.100 -0.186 0.000 0.646 139 G HN 0.482 nan 8.290 nan 0.000 0.517 140 F N 0.575 120.603 119.950 0.130 0.000 2.563 140 F HA 0.670 5.218 4.527 0.035 0.000 0.316 140 F C 1.074 176.981 175.800 0.179 0.000 1.076 140 F CA -1.119 56.944 58.000 0.105 0.000 0.921 140 F CB 1.350 40.344 39.000 -0.010 0.000 1.209 140 F HN 0.139 nan 8.300 nan 0.000 0.462 141 C N 2.824 122.331 119.300 0.344 0.000 2.656 141 C HA 0.380 4.862 4.460 0.035 0.000 0.391 141 C C 0.711 175.877 174.990 0.293 0.000 1.300 141 C CA -0.852 58.312 59.018 0.243 0.000 2.302 141 C CB -0.216 27.644 27.740 0.200 0.000 2.655 141 C HN 0.519 nan 8.230 nan 0.000 0.656 142 L N 2.968 124.265 121.223 0.124 0.000 2.466 142 L HA 0.188 4.549 4.340 0.035 0.000 0.257 142 L C -1.224 175.716 176.870 0.118 0.000 1.189 142 L CA -1.159 53.712 54.840 0.051 0.000 0.813 142 L CB -0.007 41.995 42.059 -0.094 0.000 1.118 142 L HN 0.426 nan 8.230 nan 0.000 0.471 143 P HA -0.162 nan 4.420 nan 0.000 0.218 143 P C -1.535 175.847 177.300 0.136 0.000 1.152 143 P CA 1.603 64.787 63.100 0.140 0.000 0.857 143 P CB -0.670 31.106 31.700 0.127 0.000 0.787 144 P HA -0.142 nan 4.420 nan 0.000 0.220 144 P C 1.308 178.768 177.300 0.266 0.000 1.148 144 P CA 1.619 64.826 63.100 0.177 0.000 0.803 144 P CB -0.163 31.641 31.700 0.173 0.000 0.782 145 H N -1.647 117.450 119.070 0.046 0.000 3.017 145 H HA 0.137 4.714 4.556 0.035 0.000 0.255 145 H C 0.181 175.564 175.328 0.092 0.000 0.990 145 H CA -0.502 55.596 56.048 0.084 0.000 1.205 145 H CB -0.525 29.182 29.762 -0.092 0.000 1.460 145 H HN 0.066 nan 8.280 nan 0.000 0.478 146 C N 2.719 122.071 119.300 0.087 0.000 2.563 146 C HA 0.414 4.895 4.460 0.035 0.000 0.411 146 C C 1.323 176.307 174.990 -0.011 0.000 1.386 146 C CA -0.321 58.721 59.018 0.039 0.000 1.703 146 C CB -0.832 26.957 27.740 0.082 0.000 2.596 146 C HN 0.641 nan 8.230 nan 0.000 0.605 147 S N 3.637 119.319 115.700 -0.030 0.000 2.624 147 S HA 0.317 4.809 4.470 0.035 0.000 0.263 147 S C 1.101 175.692 174.600 -0.014 0.000 1.287 147 S CA -0.447 57.739 58.200 -0.025 0.000 0.990 147 S CB 0.554 63.742 63.200 -0.020 0.000 0.950 147 S HN 0.872 nan 8.310 nan 0.000 0.561 148 R N 0.586 121.081 120.500 -0.010 0.000 2.127 148 R HA -0.061 4.300 4.340 0.035 0.000 0.238 148 R C 2.440 178.721 176.300 -0.033 0.000 1.134 148 R CA 1.426 57.515 56.100 -0.018 0.000 0.975 148 R CB -1.117 29.178 30.300 -0.008 0.000 0.865 148 R HN 0.884 nan 8.270 nan 0.000 0.447 149 G N 0.709 109.499 108.800 -0.016 0.000 2.402 149 G HA2 -0.248 3.734 3.960 0.035 0.000 0.216 149 G HA3 -0.248 3.734 3.960 0.035 0.000 0.216 149 G C 1.097 175.983 174.900 -0.023 0.000 1.162 149 G CA 0.464 45.558 45.100 -0.010 0.000 0.777 149 G HN 0.326 nan 8.290 nan 0.000 0.539 150 E N -0.186 120.011 120.200 -0.006 0.000 2.051 150 E HA -0.091 4.280 4.350 0.035 0.000 0.192 150 E C 2.540 178.953 176.600 -0.313 0.000 0.991 150 E CA 0.524 56.902 56.400 -0.035 0.000 0.799 150 E CB -0.130 29.628 29.700 0.097 0.000 0.748 150 E HN 0.307 nan 8.360 nan 0.000 0.449 151 R N 1.024 121.401 120.500 -0.206 0.000 2.091 151 R HA -0.156 4.205 4.340 0.035 0.000 0.238 151 R C 2.272 178.421 176.300 -0.251 0.000 1.136 151 R CA 1.532 57.492 56.100 -0.233 0.000 0.959 151 R CB 0.012 30.244 30.300 -0.115 0.000 0.856 151 R HN 0.036 nan 8.270 nan 0.000 0.437 152 R N -0.463 119.930 120.500 -0.179 0.000 2.092 152 R HA -0.045 4.316 4.340 0.035 0.000 0.231 152 R C 2.286 178.464 176.300 -0.203 0.000 1.119 152 R CA 1.229 57.238 56.100 -0.152 0.000 0.970 152 R CB -0.231 30.015 30.300 -0.091 0.000 0.864 152 R HN 0.245 nan 8.270 nan 0.000 0.440 153 A N 1.133 123.804 122.820 -0.249 0.000 1.898 153 A HA -0.118 4.224 4.320 0.035 0.000 0.216 153 A C 2.120 179.413 177.584 -0.485 0.000 1.181 153 A CA 1.103 52.979 52.037 -0.268 0.000 0.620 153 A CB -0.411 18.520 19.000 -0.117 0.000 0.819 153 A HN 0.165 nan 8.150 nan 0.000 0.442 154 I N -0.541 119.575 120.570 -0.756 0.000 2.179 154 I HA -0.274 3.917 4.170 0.035 0.000 0.242 154 I C 2.600 178.459 176.117 -0.430 0.000 1.088 154 I CA 1.859 62.688 61.300 -0.786 0.000 1.357 154 I CB -0.309 37.156 38.000 -0.891 0.000 1.051 154 I HN 0.552 nan 8.210 nan 0.000 0.409 155 E N 1.476 121.490 120.200 -0.311 0.000 2.085 155 E HA -0.312 4.059 4.350 0.035 0.000 0.194 155 E C 2.234 178.688 176.600 -0.243 0.000 0.994 155 E CA 1.509 57.783 56.400 -0.209 0.000 0.801 155 E CB -0.011 29.612 29.700 -0.129 0.000 0.743 155 E HN 0.319 nan 8.360 nan 0.000 0.453 156 K N 0.347 120.611 120.400 -0.227 0.000 2.032 156 K HA -0.169 4.173 4.320 0.035 0.000 0.209 156 K C 2.331 178.820 176.600 -0.186 0.000 1.048 156 K CA 1.384 57.557 56.287 -0.190 0.000 0.927 156 K CB -0.122 32.290 32.500 -0.146 0.000 0.712 156 K HN 0.181 nan 8.250 nan 0.000 0.441 157 L N 0.275 121.357 121.223 -0.236 0.000 2.017 157 L HA -0.184 4.177 4.340 0.035 0.000 0.208 157 L C 2.650 179.517 176.870 -0.005 0.000 1.073 157 L CA 1.323 56.036 54.840 -0.211 0.000 0.745 157 L CB -0.586 41.156 42.059 -0.528 0.000 0.894 157 L HN 0.314 nan 8.230 nan 0.000 0.432 158 A N -0.324 122.472 122.820 -0.040 0.000 1.883 158 A HA -0.177 4.164 4.320 0.035 0.000 0.217 158 A C 2.306 179.808 177.584 -0.136 0.000 1.186 158 A CA 2.014 54.087 52.037 0.061 0.000 0.624 158 A CB -0.942 18.061 19.000 0.005 0.000 0.822 158 A HN 0.206 nan 8.150 nan 0.000 0.444 159 V N 0.099 119.847 119.914 -0.277 0.000 2.343 159 V HA -0.274 3.867 4.120 0.035 0.000 0.247 159 V C 2.540 178.503 176.094 -0.218 0.000 1.051 159 V CA 2.346 64.411 62.300 -0.391 0.000 1.036 159 V CB -0.743 30.734 31.823 -0.578 0.000 0.654 159 V HN 0.790 nan 8.190 nan 0.000 0.451 160 E N 0.323 120.437 120.200 -0.142 0.000 2.051 160 E HA -0.226 4.146 4.350 0.035 0.000 0.192 160 E C 2.251 178.806 176.600 -0.076 0.000 0.991 160 E CA 1.430 57.782 56.400 -0.081 0.000 0.799 160 E CB -0.225 29.448 29.700 -0.044 0.000 0.748 160 E HN 0.548 nan 8.360 nan 0.000 0.449 161 A N 1.156 123.937 122.820 -0.065 0.000 1.877 161 A HA -0.152 4.189 4.320 0.035 0.000 0.216 161 A C 2.248 179.691 177.584 -0.235 0.000 1.186 161 A CA 1.318 53.273 52.037 -0.137 0.000 0.620 161 A CB -0.776 18.095 19.000 -0.214 0.000 0.822 161 A HN 0.317 nan 8.150 nan 0.000 0.443 162 L N 0.593 121.612 121.223 -0.340 0.000 2.079 162 L HA -0.194 4.167 4.340 0.035 0.000 0.210 162 L C 2.919 179.648 176.870 -0.234 0.000 1.081 162 L CA 1.617 56.117 54.840 -0.568 0.000 0.752 162 L CB -0.542 40.875 42.059 -1.069 0.000 0.896 162 L HN 0.611 nan 8.230 nan 0.000 0.433 163 S N -1.043 114.603 115.700 -0.091 0.000 2.474 163 S HA -0.130 4.362 4.470 0.035 0.000 0.235 163 S C 1.950 176.569 174.600 0.031 0.000 0.997 163 S CA 0.946 59.175 58.200 0.049 0.000 0.949 163 S CB -0.424 62.789 63.200 0.021 0.000 0.766 163 S HN 0.528 nan 8.310 nan 0.000 0.517 164 S N 0.645 116.330 115.700 -0.025 0.000 2.593 164 S HA 0.329 4.820 4.470 0.035 0.000 0.217 164 S C 0.484 175.078 174.600 -0.011 0.000 0.966 164 S CA -0.621 57.568 58.200 -0.020 0.000 0.914 164 S CB -0.642 62.532 63.200 -0.043 0.000 0.776 164 S HN 0.501 nan 8.310 nan 0.000 0.523 165 L N 2.993 124.218 121.223 0.002 0.000 2.380 165 L HA 0.437 4.798 4.340 0.035 0.000 0.273 165 L C 0.147 177.071 176.870 0.091 0.000 1.138 165 L CA -0.434 54.425 54.840 0.031 0.000 0.832 165 L CB 0.506 42.596 42.059 0.053 0.000 1.124 165 L HN 0.417 nan 8.230 nan 0.000 0.454 166 D N 0.790 121.225 120.400 0.058 0.000 2.801 166 D HA 0.692 5.353 4.640 0.035 0.000 0.277 166 D C 0.494 176.823 176.300 0.048 0.000 1.125 166 D CA 0.064 54.100 54.000 0.060 0.000 1.102 166 D CB 0.554 41.374 40.800 0.033 0.000 1.400 166 D HN 0.621 nan 8.370 nan 0.000 0.601 167 G N 0.360 109.183 108.800 0.037 0.000 2.622 167 G HA2 -0.433 3.548 3.960 0.035 0.000 0.307 167 G HA3 -0.433 3.548 3.960 0.035 0.000 0.307 167 G C 0.776 175.699 174.900 0.039 0.000 1.226 167 G CA 1.038 46.155 45.100 0.027 0.000 0.997 167 G HN 0.841 nan 8.290 nan 0.000 0.551 168 D N 0.280 120.695 120.400 0.025 0.000 2.263 168 D HA 0.045 4.706 4.640 0.035 0.000 0.208 168 D C 2.268 178.606 176.300 0.063 0.000 0.971 168 D CA 1.444 55.463 54.000 0.031 0.000 0.867 168 D CB -0.146 40.655 40.800 0.002 0.000 0.929 168 D HN 0.362 nan 8.370 nan 0.000 0.492 169 L N -0.151 121.119 121.223 0.078 0.000 2.728 169 L HA 0.413 4.774 4.340 0.035 0.000 0.238 169 L C 0.648 177.704 176.870 0.310 0.000 1.143 169 L CA -0.511 54.444 54.840 0.193 0.000 0.937 169 L CB 0.047 42.168 42.059 0.103 0.000 1.225 169 L HN -0.013 nan 8.230 nan 0.000 0.507 170 A N 0.535 123.467 122.820 0.186 0.000 2.546 170 A HA 0.494 4.835 4.320 0.035 0.000 0.243 170 A C 0.632 178.306 177.584 0.150 0.000 1.063 170 A CA 0.830 52.973 52.037 0.177 0.000 0.757 170 A CB 0.051 19.106 19.000 0.092 0.000 0.991 170 A HN 0.355 nan 8.150 nan 0.000 0.503 171 G N 0.893 109.803 108.800 0.182 0.000 2.947 171 G HA2 0.680 4.661 3.960 0.035 0.000 0.293 171 G HA3 0.680 4.661 3.960 0.035 0.000 0.293 171 G C -0.807 173.933 174.900 -0.266 0.000 1.243 171 G CA -0.591 44.359 45.100 -0.251 0.000 0.802 171 G HN 0.934 nan 8.290 nan 0.000 0.560 172 R N -1.331 118.723 120.500 -0.743 0.000 2.604 172 R HA 0.458 4.819 4.340 0.035 0.000 0.270 172 R C -2.190 173.774 176.300 -0.560 0.000 1.052 172 R CA -0.743 55.052 56.100 -0.509 0.000 0.902 172 R CB 2.005 31.954 30.300 -0.584 0.000 1.233 172 R HN 0.572 nan 8.270 nan 0.000 0.455 173 Y N 3.139 123.261 120.300 -0.297 0.000 2.323 173 Y HA 0.429 5.000 4.550 0.034 0.000 0.331 173 Y C -1.518 174.171 175.900 -0.352 0.000 1.092 173 Y CA -0.352 57.696 58.100 -0.086 0.000 1.150 173 Y CB 0.990 39.532 38.460 0.138 0.000 1.200 173 Y HN 0.508 nan 8.280 nan 0.000 0.472 174 Y N 4.578 124.530 120.300 -0.579 0.000 2.426 174 Y HA 0.612 5.182 4.550 0.034 0.000 0.325 174 Y C 0.132 175.636 175.900 -0.659 0.000 0.989 174 Y CA -1.036 56.797 58.100 -0.446 0.000 1.284 174 Y CB 0.901 39.221 38.460 -0.233 0.000 1.104 174 Y HN 0.804 nan 8.280 nan 0.000 0.481 175 A N 3.593 126.190 122.820 -0.371 0.000 2.440 175 A HA 0.298 4.639 4.320 0.035 0.000 0.251 175 A C 1.029 178.507 177.584 -0.177 0.000 1.089 175 A CA -0.257 51.630 52.037 -0.250 0.000 0.779 175 A CB 0.463 19.458 19.000 -0.008 0.000 1.022 175 A HN 1.027 nan 8.150 nan 0.000 0.492 176 L N 1.273 122.361 121.223 -0.224 0.000 2.056 176 L HA -0.159 4.203 4.340 0.035 0.000 0.207 176 L C 2.526 179.310 176.870 -0.144 0.000 1.078 176 L CA 1.868 56.568 54.840 -0.233 0.000 0.749 176 L CB -0.509 41.343 42.059 -0.346 0.000 0.901 176 L HN 0.928 nan 8.230 nan 0.000 0.433 177 K N 1.272 121.596 120.400 -0.125 0.000 2.044 177 K HA -0.201 4.140 4.320 0.035 0.000 0.210 177 K C 1.986 178.560 176.600 -0.044 0.000 1.049 177 K CA 2.249 58.490 56.287 -0.075 0.000 0.927 177 K CB -0.380 32.083 32.500 -0.061 0.000 0.713 177 K HN 0.349 nan 8.250 nan 0.000 0.443 178 S N -0.692 114.986 115.700 -0.036 0.000 2.605 178 S HA 0.141 4.632 4.470 0.035 0.000 0.217 178 S C 0.693 175.284 174.600 -0.015 0.000 0.958 178 S CA -0.503 57.688 58.200 -0.015 0.000 0.919 178 S CB -0.484 62.717 63.200 0.002 0.000 0.780 178 S HN 0.329 nan 8.310 nan 0.000 0.507 179 M N 4.169 123.747 119.600 -0.037 0.000 2.269 179 M HA 0.093 4.594 4.480 0.035 0.000 0.350 179 M C 0.433 176.711 176.300 -0.036 0.000 1.429 179 M CA 0.211 55.486 55.300 -0.041 0.000 1.063 179 M CB 0.536 33.084 32.600 -0.087 0.000 1.841 179 M HN 0.479 nan 8.290 nan 0.000 0.455 180 T N 1.280 115.817 114.554 -0.028 0.000 2.849 180 T HA 0.235 4.606 4.350 0.035 0.000 0.284 180 T C 0.938 175.612 174.700 -0.044 0.000 1.004 180 T CA -0.896 61.188 62.100 -0.027 0.000 1.021 180 T CB 0.937 69.796 68.868 -0.015 0.000 1.013 180 T HN 0.666 nan 8.240 nan 0.000 0.527 181 E N 0.718 120.895 120.200 -0.038 0.000 2.110 181 E HA -0.104 4.267 4.350 0.035 0.000 0.193 181 E C 2.426 178.994 176.600 -0.054 0.000 0.988 181 E CA 1.500 57.874 56.400 -0.044 0.000 0.804 181 E CB -0.903 28.776 29.700 -0.034 0.000 0.745 181 E HN 0.825 nan 8.360 nan 0.000 0.458 182 A N 2.049 124.841 122.820 -0.048 0.000 1.877 182 A HA -0.228 4.113 4.320 0.035 0.000 0.216 182 A C 2.091 179.627 177.584 -0.080 0.000 1.186 182 A CA 1.888 53.892 52.037 -0.053 0.000 0.620 182 A CB -0.530 18.449 19.000 -0.036 0.000 0.822 182 A HN 0.410 nan 8.150 nan 0.000 0.443 183 E N 0.463 120.608 120.200 -0.092 0.000 2.152 183 E HA -0.277 4.094 4.350 0.035 0.000 0.192 183 E C 1.963 178.448 176.600 -0.191 0.000 0.983 183 E CA 1.173 57.473 56.400 -0.166 0.000 0.818 183 E CB -0.606 28.974 29.700 -0.200 0.000 0.758 183 E HN 0.903 nan 8.360 nan 0.000 0.467 184 Q N 0.770 120.484 119.800 -0.143 0.000 2.224 184 Q HA -0.194 4.167 4.340 0.035 0.000 0.203 184 Q C 2.077 178.006 176.000 -0.119 0.000 0.970 184 Q CA 1.348 57.070 55.803 -0.136 0.000 0.865 184 Q CB -0.204 28.467 28.738 -0.110 0.000 0.922 184 Q HN 0.136 nan 8.270 nan 0.000 0.445 185 Q N 1.291 121.027 119.800 -0.106 0.000 2.119 185 Q HA -0.198 4.163 4.340 0.035 0.000 0.201 185 Q C 1.999 177.925 176.000 -0.123 0.000 0.972 185 Q CA 1.960 57.702 55.803 -0.101 0.000 0.847 185 Q CB -0.068 28.621 28.738 -0.082 0.000 0.903 185 Q HN 0.449 nan 8.270 nan 0.000 0.433 186 Q N -0.298 119.422 119.800 -0.134 0.000 2.079 186 Q HA -0.033 4.328 4.340 0.035 0.000 0.200 186 Q C 1.863 177.748 176.000 -0.191 0.000 0.974 186 Q CA 1.513 57.224 55.803 -0.155 0.000 0.840 186 Q CB -0.278 28.375 28.738 -0.143 0.000 0.898 186 Q HN 0.529 nan 8.270 nan 0.000 0.430 187 L N -0.341 120.781 121.223 -0.169 0.000 2.083 187 L HA -0.144 4.217 4.340 0.035 0.000 0.209 187 L C 2.311 179.122 176.870 -0.098 0.000 1.083 187 L CA 0.907 55.682 54.840 -0.108 0.000 0.752 187 L CB -0.417 41.603 42.059 -0.065 0.000 0.899 187 L HN 0.280 nan 8.230 nan 0.000 0.433 188 I N -0.165 120.332 120.570 -0.121 0.000 2.226 188 I HA -0.287 3.904 4.170 0.035 0.000 0.245 188 I C 2.054 178.016 176.117 -0.258 0.000 1.100 188 I CA 1.223 62.443 61.300 -0.133 0.000 1.374 188 I CB -0.314 37.618 38.000 -0.113 0.000 1.057 188 I HN 0.263 nan 8.210 nan 0.000 0.413 189 D N 0.639 120.886 120.400 -0.255 0.000 2.178 189 D HA -0.156 4.506 4.640 0.035 0.000 0.201 189 D C 1.338 177.399 176.300 -0.399 0.000 0.980 189 D CA 1.163 54.980 54.000 -0.305 0.000 0.842 189 D CB -0.276 40.403 40.800 -0.203 0.000 0.948 189 D HN 0.342 nan 8.370 nan 0.000 0.472 190 D N -0.420 119.738 120.400 -0.404 0.000 2.339 190 D HA -0.009 4.652 4.640 0.035 0.000 0.217 190 D C -0.144 175.976 176.300 -0.301 0.000 1.050 190 D CA 0.033 53.722 54.000 -0.518 0.000 0.856 190 D CB -0.027 40.138 40.800 -1.059 0.000 0.922 190 D HN 0.311 nan 8.370 nan 0.000 0.518 191 H N -1.506 117.496 119.070 -0.113 0.000 2.820 191 H HA -0.188 4.390 4.556 0.037 0.000 0.295 191 H C 0.516 176.108 175.328 0.439 0.000 1.187 191 H CA 0.281 56.404 56.048 0.125 0.000 1.144 191 H CB -2.008 27.819 29.762 0.109 0.000 1.354 191 H HN 0.167 nan 8.280 nan 0.000 0.395 192 F N -0.855 119.228 119.950 0.221 0.000 2.717 192 F HA 0.268 4.814 4.527 0.032 0.000 0.295 192 F C 1.252 177.348 175.800 0.493 0.000 1.117 192 F CA -0.437 57.772 58.000 0.348 0.000 1.361 192 F CB 0.128 39.225 39.000 0.162 0.000 1.112 192 F HN 0.164 nan 8.300 nan 0.000 0.594 193 L N 1.210 122.678 121.223 0.409 0.000 2.395 193 L HA 0.352 4.713 4.340 0.035 0.000 0.269 193 L C -0.561 176.341 176.870 0.054 0.000 1.133 193 L CA -0.394 54.514 54.840 0.113 0.000 0.812 193 L CB 0.449 42.499 42.059 -0.013 0.000 1.125 193 L HN 0.006 nan 8.230 nan 0.000 0.452 194 F N 1.435 121.183 119.950 -0.338 0.000 2.565 194 F HA 0.714 5.262 4.527 0.034 0.000 0.313 194 F C -0.767 174.950 175.800 -0.139 0.000 1.091 194 F CA -0.929 56.802 58.000 -0.447 0.000 0.915 194 F CB 1.078 39.378 39.000 -1.166 0.000 1.208 194 F HN 0.368 nan 8.300 nan 0.000 0.453 195 D N 0.801 121.272 120.400 0.118 0.000 2.621 195 D HA 0.228 4.889 4.640 0.035 0.000 0.255 195 D C -1.127 175.104 176.300 -0.115 0.000 1.122 195 D CA -0.807 53.233 54.000 0.066 0.000 1.096 195 D CB 1.614 42.390 40.800 -0.039 0.000 1.282 195 D HN 0.655 nan 8.370 nan 0.000 0.619 196 K N 0.983 121.033 120.400 -0.583 0.000 2.451 196 K HA 0.154 4.495 4.320 0.035 0.000 0.280 196 K C -2.333 173.847 176.600 -0.701 0.000 1.020 196 K CA -0.910 54.488 56.287 -1.483 0.000 1.008 196 K CB 0.162 31.882 32.500 -1.299 0.000 0.917 196 K HN -0.007 nan 8.250 nan 0.000 0.478 197 P HA -0.105 nan 4.420 nan 0.000 0.266 197 P C 0.081 177.256 177.300 -0.208 0.000 1.195 197 P CA -0.196 62.738 63.100 -0.276 0.000 0.768 197 P CB 0.669 32.255 31.700 -0.190 0.000 0.838 198 V N -0.620 119.221 119.914 -0.121 0.000 3.605 198 V HA 0.136 4.277 4.120 0.035 0.000 0.284 198 V C 0.814 176.879 176.094 -0.049 0.000 1.386 198 V CA 0.104 62.353 62.300 -0.086 0.000 1.053 198 V CB -0.155 31.628 31.823 -0.066 0.000 0.857 198 V HN 0.496 nan 8.190 nan 0.000 0.436 199 S N 3.466 119.144 115.700 -0.036 0.000 2.488 199 S HA 0.269 4.760 4.470 0.035 0.000 0.278 199 S C -0.523 174.072 174.600 -0.008 0.000 1.259 199 S CA -0.711 57.483 58.200 -0.009 0.000 1.061 199 S CB 1.024 64.228 63.200 0.008 0.000 0.910 199 S HN 0.432 nan 8.310 nan 0.000 0.491 200 P HA -0.106 nan 4.420 nan 0.000 0.222 200 P C 1.338 178.643 177.300 0.007 0.000 1.147 200 P CA 0.553 63.652 63.100 -0.002 0.000 0.790 200 P CB 0.100 31.798 31.700 -0.003 0.000 0.780 201 L N -0.740 120.493 121.223 0.017 0.000 2.017 201 L HA -0.114 4.247 4.340 0.035 0.000 0.208 201 L C 2.799 179.691 176.870 0.038 0.000 1.073 201 L CA 1.728 56.586 54.840 0.029 0.000 0.745 201 L CB -1.655 40.428 42.059 0.040 0.000 0.894 201 L HN -0.082 nan 8.230 nan 0.000 0.432 202 L N -1.811 119.431 121.223 0.031 0.000 2.095 202 L HA -0.144 4.217 4.340 0.035 0.000 0.204 202 L C 2.399 179.289 176.870 0.035 0.000 1.080 202 L CA 0.681 55.544 54.840 0.038 0.000 0.759 202 L CB -0.422 41.651 42.059 0.024 0.000 0.914 202 L HN 0.214 nan 8.230 nan 0.000 0.439 203 L N 0.013 121.242 121.223 0.011 0.000 2.046 203 L HA -0.189 4.173 4.340 0.035 0.000 0.208 203 L C 2.779 179.667 176.870 0.030 0.000 1.077 203 L CA 1.224 56.069 54.840 0.010 0.000 0.747 203 L CB -0.714 41.337 42.059 -0.014 0.000 0.896 203 L HN 0.239 nan 8.230 nan 0.000 0.432 204 A N -0.244 122.593 122.820 0.028 0.000 2.121 204 A HA -0.145 4.196 4.320 0.035 0.000 0.218 204 A C 2.406 180.021 177.584 0.051 0.000 1.154 204 A CA 1.548 53.603 52.037 0.031 0.000 0.679 204 A CB -0.469 18.542 19.000 0.018 0.000 0.795 204 A HN 0.532 nan 8.150 nan 0.000 0.458 205 S N -2.357 113.386 115.700 0.071 0.000 2.528 205 S HA 0.365 4.856 4.470 0.035 0.000 0.219 205 S C 1.485 176.169 174.600 0.141 0.000 0.985 205 S CA 1.099 59.364 58.200 0.108 0.000 0.914 205 S CB -0.129 63.142 63.200 0.119 0.000 0.776 205 S HN 1.806 nan 8.310 nan 0.000 0.526 206 G N 1.693 110.564 108.800 0.120 0.000 2.175 206 G HA2 -0.342 3.639 3.960 0.035 0.000 0.244 206 G HA3 -0.342 3.639 3.960 0.035 0.000 0.244 206 G C 0.741 175.731 174.900 0.151 0.000 0.982 206 G CA 0.491 45.674 45.100 0.139 0.000 0.641 206 G HN 0.784 nan 8.290 nan 0.000 0.527 207 M N 0.051 119.738 119.600 0.145 0.000 2.460 207 M HA 0.587 5.088 4.480 0.035 0.000 0.263 207 M C 2.011 178.433 176.300 0.204 0.000 1.071 207 M CA 2.402 57.798 55.300 0.160 0.000 1.096 207 M CB -0.280 32.405 32.600 0.141 0.000 1.408 207 M HN 0.924 nan 8.290 nan 0.000 0.463 208 A N 0.350 123.276 122.820 0.177 0.000 2.307 208 A HA 0.279 4.620 4.320 0.035 0.000 0.218 208 A C 0.715 178.462 177.584 0.272 0.000 1.228 208 A CA -0.458 51.719 52.037 0.234 0.000 0.857 208 A CB -0.509 18.521 19.000 0.050 0.000 0.897 208 A HN 0.521 nan 8.150 nan 0.000 0.495 209 R N 1.083 121.706 120.500 0.205 0.000 2.698 209 R HA 0.137 4.498 4.340 0.035 0.000 0.266 209 R C -0.187 176.221 176.300 0.180 0.000 1.026 209 R CA 0.534 56.733 56.100 0.167 0.000 1.102 209 R CB 0.084 30.458 30.300 0.123 0.000 0.978 209 R HN 0.402 nan 8.270 nan 0.000 0.436 210 D N -0.380 120.108 120.400 0.145 0.000 3.039 210 D HA -0.251 4.410 4.640 0.035 0.000 0.222 210 D C -0.469 175.908 176.300 0.128 0.000 1.179 210 D CA 0.858 54.923 54.000 0.109 0.000 0.880 210 D CB -0.884 39.949 40.800 0.055 0.000 1.115 210 D HN 0.570 nan 8.370 nan 0.000 0.416 211 W N 2.456 123.775 121.300 0.031 0.000 2.257 211 W HA 0.068 4.748 4.660 0.034 0.000 0.337 211 W C -1.324 175.205 176.519 0.016 0.000 1.321 211 W CA -0.269 57.095 57.345 0.031 0.000 1.267 211 W CB 0.321 29.801 29.460 0.033 0.000 1.187 211 W HN 0.017 nan 8.180 nan 0.000 0.565 212 P HA -0.009 nan 4.420 nan 0.000 0.263 212 P C -0.018 177.001 177.300 -0.470 0.000 1.448 212 P CA -0.016 62.612 63.100 -0.786 0.000 0.983 212 P CB -0.028 31.336 31.700 -0.561 0.000 1.481 213 D N 1.732 121.993 120.400 -0.232 0.000 2.586 213 D HA -0.011 4.650 4.640 0.035 0.000 0.234 213 D C 0.997 177.201 176.300 -0.160 0.000 1.132 213 D CA 1.435 55.348 54.000 -0.145 0.000 0.860 213 D CB 0.485 41.243 40.800 -0.070 0.000 1.159 213 D HN 0.245 nan 8.370 nan 0.000 0.490 214 A N 3.073 125.827 122.820 -0.111 0.000 2.979 214 A HA -0.292 4.049 4.320 0.035 0.000 0.260 214 A C 0.441 177.988 177.584 -0.062 0.000 1.282 214 A CA 1.326 53.317 52.037 -0.076 0.000 0.971 214 A CB -1.203 17.741 19.000 -0.092 0.000 1.124 214 A HN 0.623 nan 8.150 nan 0.000 0.826 215 R N -0.562 119.850 120.500 -0.147 0.000 2.474 215 R HA 0.684 5.045 4.340 0.035 0.000 0.295 215 R C 0.619 176.905 176.300 -0.023 0.000 0.980 215 R CA 0.889 56.928 56.100 -0.102 0.000 0.934 215 R CB 1.629 31.678 30.300 -0.418 0.000 1.101 215 R HN 1.106 nan 8.270 nan 0.000 0.469 216 G N 1.065 109.957 108.800 0.153 0.000 2.608 216 G HA2 0.556 4.537 3.960 0.035 0.000 0.291 216 G HA3 0.556 4.537 3.960 0.035 0.000 0.291 216 G C -1.516 173.455 174.900 0.119 0.000 1.425 216 G CA -0.644 44.414 45.100 -0.071 0.000 0.787 216 G HN 0.401 nan 8.290 nan 0.000 0.484 217 I N -0.015 120.515 120.570 -0.068 0.000 2.498 217 I HA 0.522 4.713 4.170 0.035 0.000 0.290 217 I C -1.176 175.140 176.117 0.332 0.000 1.032 217 I CA -0.533 60.941 61.300 0.289 0.000 1.073 217 I CB 2.419 40.561 38.000 0.235 0.000 1.251 217 I HN 0.647 nan 8.210 nan 0.000 0.426 218 W N 7.223 128.701 121.300 0.295 0.000 2.819 218 W HA 0.643 5.322 4.660 0.031 0.000 0.337 218 W C -1.215 175.422 176.519 0.196 0.000 1.077 218 W CA -0.227 57.258 57.345 0.234 0.000 1.226 218 W CB 1.228 30.865 29.460 0.295 0.000 1.419 218 W HN 0.636 nan 8.180 nan 0.000 0.502 219 H N 1.988 120.578 119.070 -0.800 0.000 3.079 219 H HA 0.403 4.980 4.556 0.035 0.000 0.356 219 H C -0.682 173.967 175.328 -1.132 0.000 1.221 219 H CA -1.213 54.355 56.048 -0.801 0.000 1.185 219 H CB 0.497 30.067 29.762 -0.320 0.000 1.882 219 H HN 0.452 nan 8.280 nan 0.000 0.543 220 N N 1.267 119.631 118.700 -0.560 0.000 2.399 220 N HA -0.015 4.746 4.740 0.035 0.000 0.250 220 N C -0.043 175.499 175.510 0.054 0.000 1.272 220 N CA -0.002 52.903 53.050 -0.242 0.000 0.928 220 N CB 0.473 39.036 38.487 0.128 0.000 1.158 220 N HN 0.743 nan 8.380 nan 0.000 0.463 221 D N -0.289 120.133 120.400 0.035 0.000 2.182 221 D HA -0.126 4.536 4.640 0.035 0.000 0.201 221 D C 0.519 176.903 176.300 0.140 0.000 0.986 221 D CA 1.142 55.199 54.000 0.095 0.000 0.847 221 D CB -0.171 40.661 40.800 0.053 0.000 0.942 221 D HN 0.546 nan 8.370 nan 0.000 0.467 222 N N 0.788 119.567 118.700 0.132 0.000 2.461 222 N HA -0.023 4.738 4.740 0.035 0.000 0.188 222 N C -0.035 175.565 175.510 0.151 0.000 1.134 222 N CA 0.124 53.245 53.050 0.119 0.000 0.878 222 N CB 0.244 38.790 38.487 0.099 0.000 0.972 222 N HN 0.233 nan 8.380 nan 0.000 0.456 223 K N -0.402 120.131 120.400 0.222 0.000 3.148 223 K HA -0.157 4.184 4.320 0.035 0.000 0.267 223 K C 0.267 177.042 176.600 0.292 0.000 0.996 223 K CA 1.042 57.507 56.287 0.296 0.000 0.737 223 K CB -2.167 30.443 32.500 0.182 0.000 1.308 223 K HN 0.447 nan 8.250 nan 0.000 0.470 224 T N -3.113 111.589 114.554 0.247 0.000 3.003 224 T HA 0.273 4.644 4.350 0.035 0.000 0.261 224 T C -0.111 174.784 174.700 0.325 0.000 1.003 224 T CA -0.312 61.928 62.100 0.233 0.000 0.917 224 T CB 0.177 69.151 68.868 0.177 0.000 1.084 224 T HN 0.189 nan 8.240 nan 0.000 0.522 225 F N 1.548 121.560 119.950 0.104 0.000 2.557 225 F HA 0.761 5.310 4.527 0.037 0.000 0.316 225 F C -1.734 174.121 175.800 0.092 0.000 1.141 225 F CA -2.298 55.783 58.000 0.134 0.000 0.922 225 F CB 2.109 41.252 39.000 0.238 0.000 1.194 225 F HN 0.118 nan 8.300 nan 0.000 0.443 226 L N 6.372 127.389 121.223 -0.343 0.000 2.401 226 L HA 0.917 5.278 4.340 0.035 0.000 0.266 226 L C -1.870 174.795 176.870 -0.342 0.000 0.991 226 L CA -0.582 54.042 54.840 -0.360 0.000 0.818 226 L CB 2.204 43.834 42.059 -0.715 0.000 1.321 226 L HN 0.348 nan 8.230 nan 0.000 0.413 227 V N 3.150 123.081 119.914 0.029 0.000 2.686 227 V HA 0.500 4.641 4.120 0.035 0.000 0.306 227 V C -1.312 175.010 176.094 0.379 0.000 1.065 227 V CA -0.445 61.882 62.300 0.046 0.000 0.894 227 V CB 1.896 33.738 31.823 0.032 0.000 1.004 227 V HN 0.687 nan 8.190 nan 0.000 0.424 228 W N 3.274 124.630 121.300 0.094 0.000 2.478 228 W HA 0.719 5.403 4.660 0.040 0.000 0.318 228 W C -0.265 176.314 176.519 0.101 0.000 1.062 228 W CA -1.087 56.351 57.345 0.155 0.000 1.210 228 W CB 1.776 31.195 29.460 -0.070 0.000 1.325 228 W HN 0.389 nan 8.180 nan 0.000 0.496 229 V N 6.122 126.280 119.914 0.407 0.000 2.417 229 V HA 0.394 4.535 4.120 0.035 0.000 0.291 229 V C 0.194 176.385 176.094 0.161 0.000 1.024 229 V CA -0.498 61.955 62.300 0.255 0.000 0.861 229 V CB 1.079 33.069 31.823 0.278 0.000 0.985 229 V HN 0.701 nan 8.190 nan 0.000 0.436 230 N N 3.595 122.353 118.700 0.096 0.000 2.747 230 N HA -0.165 4.596 4.740 0.035 0.000 0.249 230 N C 0.625 176.160 175.510 0.042 0.000 1.107 230 N CA 1.534 54.621 53.050 0.062 0.000 0.707 230 N CB -0.741 37.747 38.487 0.001 0.000 1.054 230 N HN 0.978 nan 8.380 nan 0.000 0.555 231 E N 0.880 121.062 120.200 -0.030 0.000 3.145 231 E HA 0.091 4.463 4.350 0.035 0.000 0.412 231 E C 0.985 177.635 176.600 0.083 0.000 0.371 231 E CA -0.092 56.279 56.400 -0.048 0.000 2.392 231 E CB 0.186 29.561 29.700 -0.541 0.000 2.126 231 E HN 0.306 nan 8.360 nan 0.000 0.483 232 E N 0.049 120.279 120.200 0.051 0.000 2.150 232 E HA -0.066 4.305 4.350 0.035 0.000 0.193 232 E C -0.156 176.479 176.600 0.059 0.000 0.985 232 E CA 0.733 57.178 56.400 0.075 0.000 0.814 232 E CB 0.254 29.998 29.700 0.074 0.000 0.752 232 E HN 0.220 nan 8.360 nan 0.000 0.466 233 D N -2.384 118.045 120.400 0.050 0.000 2.579 233 D HA 0.119 4.780 4.640 0.035 0.000 0.257 233 D C 0.518 176.875 176.300 0.096 0.000 1.176 233 D CA -0.560 53.445 54.000 0.008 0.000 0.914 233 D CB 1.012 41.794 40.800 -0.030 0.000 1.431 233 D HN -0.071 nan 8.370 nan 0.000 0.454 234 H N 0.063 119.149 119.070 0.027 0.000 2.289 234 H HA -0.019 4.558 4.556 0.035 0.000 0.294 234 H C 0.355 175.702 175.328 0.032 0.000 1.095 234 H CA 1.290 57.345 56.048 0.012 0.000 1.256 234 H CB 0.054 29.828 29.762 0.019 0.000 1.359 234 H HN 0.168 nan 8.280 nan 0.000 0.487 235 L N 0.010 121.329 121.223 0.159 0.000 2.401 235 L HA 0.504 4.866 4.340 0.035 0.000 0.266 235 L C -0.207 176.675 176.870 0.019 0.000 0.991 235 L CA -0.614 54.282 54.840 0.094 0.000 0.818 235 L CB 2.839 44.949 42.059 0.084 0.000 1.321 235 L HN -0.090 nan 8.230 nan 0.000 0.413 236 R N 1.997 122.510 120.500 0.021 0.000 2.483 236 R HA 0.621 4.982 4.340 0.035 0.000 0.303 236 R C -1.483 174.727 176.300 -0.150 0.000 0.987 236 R CA -0.681 55.387 56.100 -0.053 0.000 0.881 236 R CB 2.612 32.910 30.300 -0.003 0.000 1.177 236 R HN 0.278 nan 8.270 nan 0.000 0.451 237 V N 5.583 125.396 119.914 -0.167 0.000 2.417 237 V HA 0.544 4.686 4.120 0.035 0.000 0.291 237 V C -0.012 176.003 176.094 -0.132 0.000 1.024 237 V CA -0.601 61.557 62.300 -0.237 0.000 0.861 237 V CB 1.771 33.459 31.823 -0.225 0.000 0.985 237 V HN 0.618 nan 8.190 nan 0.000 0.436 238 I N 3.335 123.737 120.570 -0.280 0.000 2.533 238 I HA 0.520 4.711 4.170 0.035 0.000 0.290 238 I C -0.261 175.853 176.117 -0.006 0.000 1.056 238 I CA -0.337 60.885 61.300 -0.129 0.000 1.057 238 I CB 2.251 40.078 38.000 -0.289 0.000 1.240 238 I HN 0.591 nan 8.210 nan 0.000 0.423 239 S N 8.068 123.910 115.700 0.237 0.000 2.482 239 S HA 0.908 5.399 4.470 0.035 0.000 0.303 239 S C -0.573 174.134 174.600 0.179 0.000 1.091 239 S CA -0.563 57.860 58.200 0.371 0.000 1.057 239 S CB 1.133 64.651 63.200 0.530 0.000 1.031 239 S HN 0.637 nan 8.310 nan 0.000 0.485 240 M N 2.969 122.670 119.600 0.168 0.000 2.833 240 M HA 0.573 5.075 4.480 0.035 0.000 0.270 240 M C -2.086 174.275 176.300 0.101 0.000 1.209 240 M CA -0.625 54.735 55.300 0.100 0.000 0.826 240 M CB 0.791 33.428 32.600 0.063 0.000 1.657 240 M HN 0.866 nan 8.290 nan 0.000 0.492 241 Q N 0.068 119.902 119.800 0.057 0.000 2.959 241 Q HA 0.497 4.858 4.340 0.035 0.000 0.288 241 Q C -1.725 174.283 176.000 0.014 0.000 0.911 241 Q CA -1.143 54.688 55.803 0.047 0.000 0.800 241 Q CB 1.196 29.971 28.738 0.062 0.000 1.645 241 Q HN 0.664 nan 8.270 nan 0.000 0.454 242 K N 0.629 121.034 120.400 0.008 0.000 2.258 242 K HA 0.661 5.003 4.320 0.035 0.000 0.264 242 K C 0.604 177.210 176.600 0.011 0.000 1.007 242 K CA 1.197 57.482 56.287 -0.004 0.000 0.941 242 K CB 0.685 33.181 32.500 -0.006 0.000 0.966 242 K HN 1.003 nan 8.250 nan 0.000 0.480 243 G N 0.198 109.005 108.800 0.012 0.000 2.631 243 G HA2 -0.130 3.852 3.960 0.035 0.000 0.504 243 G HA3 -0.130 3.852 3.960 0.035 0.000 0.504 243 G C 0.289 175.209 174.900 0.035 0.000 1.306 243 G CA -0.400 44.714 45.100 0.023 0.000 0.897 243 G HN 0.660 nan 8.290 nan 0.000 0.520 244 G N -0.842 107.983 108.800 0.041 0.000 3.605 244 G HA2 0.396 4.377 3.960 0.035 0.000 0.277 244 G HA3 0.396 4.377 3.960 0.035 0.000 0.277 244 G C 0.322 175.248 174.900 0.043 0.000 1.093 244 G CA 0.221 45.350 45.100 0.047 0.000 0.821 244 G HN 0.603 nan 8.290 nan 0.000 0.532 245 N N 1.093 119.818 118.700 0.043 0.000 3.245 245 N HA 0.173 4.934 4.740 0.035 0.000 0.296 245 N C 1.493 177.038 175.510 0.057 0.000 1.254 245 N CA -0.379 52.700 53.050 0.048 0.000 1.190 245 N CB 0.982 39.497 38.487 0.047 0.000 1.460 245 N HN 0.119 nan 8.380 nan 0.000 0.538 246 M N 1.045 120.674 119.600 0.050 0.000 2.149 246 M HA -0.160 4.341 4.480 0.035 0.000 0.261 246 M C 1.917 178.277 176.300 0.100 0.000 1.064 246 M CA 1.692 57.022 55.300 0.051 0.000 1.102 246 M CB -0.051 32.555 32.600 0.010 0.000 1.369 246 M HN 0.317 nan 8.290 nan 0.000 0.408 247 K N -0.293 120.167 120.400 0.100 0.000 2.032 247 K HA -0.260 4.081 4.320 0.035 0.000 0.209 247 K C 2.076 178.770 176.600 0.157 0.000 1.048 247 K CA 2.024 58.400 56.287 0.148 0.000 0.927 247 K CB -0.393 32.169 32.500 0.103 0.000 0.712 247 K HN 0.615 nan 8.250 nan 0.000 0.441 248 E N 0.138 120.402 120.200 0.106 0.000 2.077 248 E HA -0.160 4.211 4.350 0.035 0.000 0.193 248 E C 1.879 178.544 176.600 0.108 0.000 0.989 248 E CA 1.315 57.766 56.400 0.086 0.000 0.800 248 E CB 0.114 29.852 29.700 0.064 0.000 0.746 248 E HN 0.173 nan 8.360 nan 0.000 0.452 249 V N 0.872 120.863 119.914 0.129 0.000 2.343 249 V HA -0.226 3.915 4.120 0.035 0.000 0.247 249 V C 2.163 178.399 176.094 0.236 0.000 1.051 249 V CA 1.841 64.234 62.300 0.155 0.000 1.036 249 V CB -0.688 31.207 31.823 0.120 0.000 0.654 249 V HN 0.353 nan 8.190 nan 0.000 0.451 250 F N 1.476 121.465 119.950 0.065 0.000 2.186 250 F HA -0.155 4.382 4.527 0.017 0.000 0.299 250 F C 2.407 178.314 175.800 0.178 0.000 1.090 250 F CA 2.065 60.127 58.000 0.103 0.000 1.307 250 F CB -0.804 38.224 39.000 0.046 0.000 1.019 250 F HN 0.125 nan 8.300 nan 0.000 0.489 251 T N 0.601 115.171 114.554 0.026 0.000 2.708 251 T HA -0.232 4.140 4.350 0.035 0.000 0.266 251 T C 2.121 176.758 174.700 -0.104 0.000 1.037 251 T CA 1.741 63.780 62.100 -0.102 0.000 1.146 251 T CB -0.362 68.494 68.868 -0.020 0.000 0.865 251 T HN 0.259 nan 8.240 nan 0.000 0.435 252 R N -0.075 120.405 120.500 -0.032 0.000 2.081 252 R HA -0.101 4.260 4.340 0.035 0.000 0.235 252 R C 2.218 178.434 176.300 -0.140 0.000 1.131 252 R CA 1.360 57.395 56.100 -0.109 0.000 0.960 252 R CB -0.526 29.749 30.300 -0.041 0.000 0.856 252 R HN 0.398 nan 8.270 nan 0.000 0.436 253 F N 0.890 120.787 119.950 -0.088 0.000 2.046 253 F HA -0.290 4.256 4.527 0.031 0.000 0.297 253 F C 2.213 177.953 175.800 -0.100 0.000 1.123 253 F CA 1.847 59.871 58.000 0.040 0.000 1.199 253 F CB -0.760 38.312 39.000 0.120 0.000 0.972 253 F HN 0.082 nan 8.300 nan 0.000 0.474 254 C N -0.436 118.738 119.300 -0.211 0.000 2.432 254 C HA -0.178 4.303 4.460 0.035 0.000 0.277 254 C C 2.925 177.747 174.990 -0.281 0.000 1.249 254 C CA 1.777 60.590 59.018 -0.342 0.000 1.725 254 C CB -1.515 25.974 27.740 -0.419 0.000 2.028 254 C HN 0.691 nan 8.230 nan 0.000 0.477 255 T N 0.047 114.450 114.554 -0.252 0.000 2.821 255 T HA -0.035 4.336 4.350 0.035 0.000 0.267 255 T C 1.816 176.353 174.700 -0.271 0.000 1.046 255 T CA 2.081 64.046 62.100 -0.225 0.000 1.139 255 T CB -0.466 68.284 68.868 -0.197 0.000 0.871 255 T HN 0.605 nan 8.240 nan 0.000 0.454 256 G N 1.145 109.706 108.800 -0.398 0.000 2.421 256 G HA2 -0.085 3.896 3.960 0.035 0.000 0.216 256 G HA3 -0.085 3.896 3.960 0.035 0.000 0.216 256 G C 1.555 176.358 174.900 -0.161 0.000 1.171 256 G CA 0.728 45.561 45.100 -0.446 0.000 0.775 256 G HN 0.524 nan 8.290 nan 0.000 0.543 257 L N 0.405 121.518 121.223 -0.183 0.000 2.046 257 L HA -0.103 4.258 4.340 0.035 0.000 0.208 257 L C 3.225 180.042 176.870 -0.089 0.000 1.077 257 L CA 1.595 56.338 54.840 -0.162 0.000 0.747 257 L CB -0.678 41.164 42.059 -0.362 0.000 0.896 257 L HN 0.184 nan 8.230 nan 0.000 0.432 258 T N -0.932 113.541 114.554 -0.133 0.000 2.708 258 T HA -0.232 4.139 4.350 0.035 0.000 0.266 258 T C 1.876 176.497 174.700 -0.131 0.000 1.037 258 T CA 1.386 63.422 62.100 -0.107 0.000 1.146 258 T CB -0.174 68.625 68.868 -0.116 0.000 0.865 258 T HN 0.412 nan 8.240 nan 0.000 0.435 259 Q N 0.139 119.847 119.800 -0.154 0.000 2.124 259 Q HA 0.009 4.370 4.340 0.035 0.000 0.202 259 Q C 2.368 178.234 176.000 -0.223 0.000 0.977 259 Q CA 1.110 56.815 55.803 -0.164 0.000 0.850 259 Q CB -0.371 28.273 28.738 -0.156 0.000 0.901 259 Q HN 0.509 nan 8.270 nan 0.000 0.429 260 I N 0.868 121.281 120.570 -0.261 0.000 2.179 260 I HA -0.281 3.910 4.170 0.035 0.000 0.242 260 I C 2.523 178.261 176.117 -0.632 0.000 1.088 260 I CA 1.289 62.311 61.300 -0.464 0.000 1.357 260 I CB -0.205 37.560 38.000 -0.391 0.000 1.051 260 I HN 0.269 nan 8.210 nan 0.000 0.409 261 E N 0.422 120.382 120.200 -0.399 0.000 2.110 261 E HA -0.216 4.155 4.350 0.035 0.000 0.193 261 E C 2.041 178.479 176.600 -0.271 0.000 0.988 261 E CA 1.838 57.955 56.400 -0.473 0.000 0.804 261 E CB 0.069 29.572 29.700 -0.328 0.000 0.745 261 E HN 0.400 nan 8.360 nan 0.000 0.458 262 T N 1.325 115.761 114.554 -0.197 0.000 2.708 262 T HA -0.148 4.223 4.350 0.035 0.000 0.266 262 T C 1.857 176.500 174.700 -0.095 0.000 1.037 262 T CA 1.245 63.271 62.100 -0.123 0.000 1.146 262 T CB -0.203 68.601 68.868 -0.107 0.000 0.865 262 T HN 0.158 nan 8.240 nan 0.000 0.435 263 L N -0.217 120.919 121.223 -0.146 0.000 2.046 263 L HA -0.069 4.292 4.340 0.035 0.000 0.208 263 L C 2.402 179.317 176.870 0.074 0.000 1.077 263 L CA 1.175 55.964 54.840 -0.085 0.000 0.747 263 L CB -0.569 41.385 42.059 -0.175 0.000 0.896 263 L HN 0.191 nan 8.230 nan 0.000 0.432 264 F N 0.437 120.326 119.950 -0.101 0.000 2.146 264 F HA -0.170 4.380 4.527 0.038 0.000 0.298 264 F C 2.498 178.293 175.800 -0.008 0.000 1.096 264 F CA 1.035 59.000 58.000 -0.058 0.000 1.275 264 F CB -0.776 38.123 39.000 -0.169 0.000 1.008 264 F HN -0.075 nan 8.300 nan 0.000 0.480 265 K N 0.445 120.914 120.400 0.114 0.000 2.063 265 K HA -0.115 4.226 4.320 0.035 0.000 0.208 265 K C 2.189 178.810 176.600 0.035 0.000 1.048 265 K CA 1.392 57.701 56.287 0.036 0.000 0.928 265 K CB -0.663 31.823 32.500 -0.023 0.000 0.713 265 K HN 0.027 nan 8.250 nan 0.000 0.442 266 S N 0.623 116.348 115.700 0.041 0.000 2.420 266 S HA -0.101 4.390 4.470 0.035 0.000 0.237 266 S C 1.154 175.783 174.600 0.049 0.000 1.023 266 S CA 1.237 59.455 58.200 0.030 0.000 0.991 266 S CB -0.087 63.128 63.200 0.024 0.000 0.792 266 S HN 0.193 nan 8.310 nan 0.000 0.488 267 K N 0.949 121.415 120.400 0.110 0.000 2.397 267 K HA 0.164 4.505 4.320 0.035 0.000 0.202 267 K C -0.358 176.253 176.600 0.017 0.000 1.022 267 K CA 0.048 56.419 56.287 0.140 0.000 1.141 267 K CB 0.038 32.726 32.500 0.312 0.000 0.857 267 K HN 0.182 nan 8.250 nan 0.000 0.514 268 D N 0.139 120.512 120.400 -0.045 0.000 2.907 268 D HA -0.211 4.450 4.640 0.035 0.000 0.226 268 D C -0.909 175.183 176.300 -0.346 0.000 1.141 268 D CA 1.029 54.917 54.000 -0.187 0.000 0.779 268 D CB -1.288 39.363 40.800 -0.249 0.000 1.095 268 D HN 0.221 nan 8.370 nan 0.000 0.430 269 Y N 0.403 120.678 120.300 -0.041 0.000 2.485 269 Y HA 0.473 5.044 4.550 0.035 0.000 0.345 269 Y C 0.805 176.669 175.900 -0.059 0.000 0.998 269 Y CA -0.687 57.368 58.100 -0.075 0.000 1.059 269 Y CB 1.577 39.936 38.460 -0.168 0.000 1.234 269 Y HN -0.049 nan 8.280 nan 0.000 0.461 270 E N 0.962 121.235 120.200 0.123 0.000 2.433 270 E HA 0.477 4.848 4.350 0.035 0.000 0.278 270 E C -1.781 174.920 176.600 0.168 0.000 0.976 270 E CA -0.918 55.507 56.400 0.041 0.000 0.793 270 E CB 1.565 31.298 29.700 0.055 0.000 1.311 270 E HN 0.250 nan 8.360 nan 0.000 0.460 271 F N 0.889 121.011 119.950 0.285 0.000 2.410 271 F HA 0.279 4.827 4.527 0.034 0.000 0.334 271 F C 1.004 177.008 175.800 0.340 0.000 1.134 271 F CA -0.611 57.581 58.000 0.320 0.000 1.227 271 F CB 0.485 39.699 39.000 0.358 0.000 1.194 271 F HN 0.324 nan 8.300 nan 0.000 0.571 272 M N 2.419 122.340 119.600 0.534 0.000 2.227 272 M HA 0.145 4.646 4.480 0.035 0.000 0.349 272 M C -0.998 175.582 176.300 0.466 0.000 1.443 272 M CA 0.580 56.112 55.300 0.387 0.000 1.110 272 M CB 0.409 33.167 32.600 0.263 0.000 1.773 272 M HN 0.725 nan 8.290 nan 0.000 0.463 273 W N 5.063 126.439 121.300 0.127 0.000 3.419 273 W HA 0.457 5.138 4.660 0.035 0.000 0.298 273 W C -1.850 174.649 176.519 -0.033 0.000 1.260 273 W CA -0.529 56.803 57.345 -0.020 0.000 1.199 273 W CB 1.234 30.629 29.460 -0.110 0.000 1.349 273 W HN 0.729 nan 8.180 nan 0.000 0.557 274 N N 2.891 120.992 118.700 -0.999 0.000 2.591 274 N HA 0.555 5.316 4.740 0.035 0.000 0.263 274 N C -2.822 171.751 175.510 -1.562 0.000 1.308 274 N CA -1.777 50.718 53.050 -0.925 0.000 0.837 274 N CB 2.459 40.746 38.487 -0.334 0.000 1.548 274 N HN 0.056 nan 8.380 nan 0.000 0.493 275 P HA -0.127 nan 4.420 nan 0.000 0.221 275 P C 0.442 177.613 177.300 -0.216 0.000 1.145 275 P CA 1.344 64.154 63.100 -0.483 0.000 0.795 275 P CB 0.064 31.706 31.700 -0.097 0.000 0.775 276 H N -0.823 118.074 119.070 -0.287 0.000 2.388 276 H HA 0.161 4.738 4.556 0.036 0.000 0.304 276 H C 1.489 176.757 175.328 -0.099 0.000 1.049 276 H CA 1.185 57.167 56.048 -0.110 0.000 1.371 276 H CB -0.640 29.069 29.762 -0.088 0.000 1.436 276 H HN -0.040 nan 8.280 nan 0.000 0.544 277 L N 0.032 120.926 121.223 -0.548 0.000 2.607 277 L HA 0.284 4.645 4.340 0.035 0.000 0.228 277 L C 1.369 177.809 176.870 -0.717 0.000 1.123 277 L CA 0.151 54.573 54.840 -0.696 0.000 0.890 277 L CB -0.126 41.536 42.059 -0.661 0.000 1.103 277 L HN 0.640 nan 8.230 nan 0.000 0.468 278 G N -0.018 108.320 108.800 -0.769 0.000 2.550 278 G HA2 -0.349 3.632 3.960 0.035 0.000 0.277 278 G HA3 -0.349 3.632 3.960 0.035 0.000 0.277 278 G C -0.439 174.031 174.900 -0.716 0.000 1.190 278 G CA -0.204 44.422 45.100 -0.791 0.000 0.971 278 G HN 0.076 nan 8.290 nan 0.000 0.559 279 Y N 0.934 121.173 120.300 -0.101 0.000 2.402 279 Y HA 0.445 5.015 4.550 0.034 0.000 0.333 279 Y C 1.279 177.096 175.900 -0.138 0.000 1.076 279 Y CA -0.500 57.623 58.100 0.039 0.000 1.299 279 Y CB 0.620 39.137 38.460 0.096 0.000 1.197 279 Y HN 0.329 nan 8.280 nan 0.000 0.517 280 I N 5.824 126.434 120.570 0.066 0.000 2.441 280 I HA 0.239 4.430 4.170 0.035 0.000 0.287 280 I C -0.032 176.098 176.117 0.021 0.000 1.049 280 I CA -0.288 60.988 61.300 -0.039 0.000 1.381 280 I CB 0.111 38.120 38.000 0.013 0.000 1.409 280 I HN 0.533 nan 8.210 nan 0.000 0.523 281 L N 4.294 125.521 121.223 0.007 0.000 2.359 281 L HA 0.385 4.746 4.340 0.035 0.000 0.256 281 L C 1.401 178.316 176.870 0.074 0.000 1.026 281 L CA -0.617 54.229 54.840 0.011 0.000 0.828 281 L CB 2.013 44.068 42.059 -0.007 0.000 1.406 281 L HN 0.484 nan 8.230 nan 0.000 0.413 282 T N -0.886 113.681 114.554 0.022 0.000 2.653 282 T HA -0.208 4.163 4.350 0.035 0.000 0.268 282 T C 0.548 175.301 174.700 0.088 0.000 1.035 282 T CA 1.350 63.468 62.100 0.030 0.000 1.154 282 T CB -0.146 68.734 68.868 0.020 0.000 0.862 282 T HN 0.548 nan 8.240 nan 0.000 0.441 283 C N 2.437 121.801 119.300 0.107 0.000 2.295 283 C HA 0.416 4.897 4.460 0.035 0.000 0.331 283 C C -1.415 173.677 174.990 0.171 0.000 1.280 283 C CA -2.269 56.834 59.018 0.142 0.000 1.746 283 C CB 0.997 28.805 27.740 0.113 0.000 2.328 283 C HN 0.279 nan 8.230 nan 0.000 0.521 284 P HA -0.143 nan 4.420 nan 0.000 0.218 284 P C 1.557 178.997 177.300 0.234 0.000 1.146 284 P CA 1.916 65.160 63.100 0.241 0.000 0.813 284 P CB 0.056 31.961 31.700 0.341 0.000 0.778 285 S N -1.635 114.166 115.700 0.168 0.000 2.481 285 S HA -0.079 4.412 4.470 0.035 0.000 0.231 285 S C 1.328 176.040 174.600 0.188 0.000 0.996 285 S CA 0.971 59.254 58.200 0.137 0.000 0.942 285 S CB -1.251 61.978 63.200 0.049 0.000 0.768 285 S HN 0.254 nan 8.310 nan 0.000 0.520 286 N N 0.487 119.249 118.700 0.104 0.000 2.235 286 N HA 0.383 5.145 4.740 0.035 0.000 0.209 286 N C -0.247 175.231 175.510 -0.054 0.000 1.122 286 N CA -0.262 52.810 53.050 0.038 0.000 0.845 286 N CB 0.235 38.741 38.487 0.032 0.000 1.004 286 N HN 0.332 nan 8.380 nan 0.000 0.499 287 L N -0.377 120.758 121.223 -0.147 0.000 2.470 287 L HA 0.228 4.589 4.340 0.035 0.000 0.243 287 L C 1.766 178.361 176.870 -0.458 0.000 1.227 287 L CA 0.371 55.007 54.840 -0.339 0.000 0.824 287 L CB 0.028 41.792 42.059 -0.491 0.000 1.175 287 L HN 0.257 nan 8.230 nan 0.000 0.503 288 G N -0.012 108.413 108.800 -0.625 0.000 4.026 288 G HA2 -0.408 3.573 3.960 0.035 0.000 0.309 288 G HA3 -0.408 3.573 3.960 0.035 0.000 0.309 288 G C 0.837 175.465 174.900 -0.453 0.000 1.411 288 G CA 0.821 45.302 45.100 -1.031 0.000 1.037 288 G HN 0.794 nan 8.290 nan 0.000 0.687 289 T N -1.392 113.090 114.554 -0.120 0.000 3.000 289 T HA 0.450 4.821 4.350 0.035 0.000 0.248 289 T C 2.645 177.425 174.700 0.134 0.000 1.034 289 T CA 1.682 63.904 62.100 0.203 0.000 1.060 289 T CB 0.283 69.301 68.868 0.250 0.000 0.983 289 T HN 2.611 nan 8.240 nan 0.000 0.482 290 G N 1.795 110.612 108.800 0.029 0.000 2.258 290 G HA2 -0.252 3.729 3.960 0.035 0.000 0.274 290 G HA3 -0.252 3.729 3.960 0.035 0.000 0.274 290 G C -0.080 174.846 174.900 0.043 0.000 1.021 290 G CA 0.660 45.773 45.100 0.022 0.000 0.798 290 G HN 0.837 nan 8.290 nan 0.000 0.507 291 L N -0.416 120.839 121.223 0.054 0.000 2.289 291 L HA 0.784 5.145 4.340 0.035 0.000 0.285 291 L C 0.425 177.275 176.870 -0.033 0.000 1.049 291 L CA -1.178 53.678 54.840 0.026 0.000 0.804 291 L CB 1.004 43.097 42.059 0.057 0.000 1.195 291 L HN 0.174 nan 8.230 nan 0.000 0.428 292 R N 4.817 125.277 120.500 -0.067 0.000 2.435 292 R HA 0.673 5.035 4.340 0.035 0.000 0.308 292 R C -1.485 174.744 176.300 -0.119 0.000 0.975 292 R CA -0.458 55.597 56.100 -0.075 0.000 0.867 292 R CB 1.496 31.768 30.300 -0.046 0.000 1.171 292 R HN 0.744 nan 8.270 nan 0.000 0.470 293 A N 2.900 125.640 122.820 -0.132 0.000 2.287 293 A HA 0.755 5.096 4.320 0.035 0.000 0.317 293 A C -0.471 177.060 177.584 -0.088 0.000 1.220 293 A CA -0.438 51.510 52.037 -0.149 0.000 0.835 293 A CB 1.554 20.430 19.000 -0.207 0.000 1.180 293 A HN 0.829 nan 8.150 nan 0.000 0.500 294 G N 0.017 108.788 108.800 -0.048 0.000 2.725 294 G HA2 0.770 4.751 3.960 0.035 0.000 0.288 294 G HA3 0.770 4.751 3.960 0.035 0.000 0.288 294 G C -0.888 174.041 174.900 0.048 0.000 1.399 294 G CA 0.015 45.116 45.100 0.001 0.000 0.859 294 G HN 1.821 nan 8.290 nan 0.000 0.479 295 V N -2.808 117.160 119.914 0.091 0.000 3.007 295 V HA 0.720 4.861 4.120 0.035 0.000 0.311 295 V C -1.285 174.945 176.094 0.227 0.000 1.120 295 V CA -1.309 61.075 62.300 0.139 0.000 0.980 295 V CB 1.749 33.631 31.823 0.098 0.000 1.033 295 V HN 0.725 nan 8.190 nan 0.000 0.429 296 H N 2.956 122.051 119.070 0.040 0.000 2.640 296 H HA 0.728 5.305 4.556 0.035 0.000 0.297 296 H C -0.533 174.840 175.328 0.075 0.000 1.073 296 H CA -0.311 55.765 56.048 0.047 0.000 1.305 296 H CB 1.238 31.004 29.762 0.006 0.000 1.404 296 H HN 0.873 nan 8.280 nan 0.000 0.459 297 I N 2.889 123.567 120.570 0.179 0.000 2.545 297 I HA 0.308 4.499 4.170 0.035 0.000 0.292 297 I C -0.792 175.450 176.117 0.209 0.000 1.040 297 I CA -1.028 60.388 61.300 0.194 0.000 1.068 297 I CB 1.134 39.248 38.000 0.191 0.000 1.251 297 I HN 0.393 nan 8.210 nan 0.000 0.424 298 K N 7.944 128.462 120.400 0.197 0.000 2.316 298 K HA 0.426 4.767 4.320 0.035 0.000 0.289 298 K C -0.974 175.777 176.600 0.252 0.000 1.070 298 K CA 0.129 56.522 56.287 0.176 0.000 0.928 298 K CB 0.527 33.088 32.500 0.101 0.000 1.039 298 K HN 0.505 nan 8.250 nan 0.000 0.480 299 L N 5.852 127.212 121.223 0.227 0.000 2.511 299 L HA 0.189 4.550 4.340 0.035 0.000 0.252 299 L C -1.752 175.179 176.870 0.102 0.000 1.542 299 L CA -1.243 53.675 54.840 0.129 0.000 0.822 299 L CB 1.270 43.337 42.059 0.013 0.000 1.050 299 L HN 0.467 nan 8.230 nan 0.000 0.516 300 P HA -0.133 nan 4.420 nan 0.000 0.217 300 P C 0.718 178.030 177.300 0.019 0.000 1.150 300 P CA 1.350 64.489 63.100 0.066 0.000 0.832 300 P CB 0.402 32.130 31.700 0.046 0.000 0.787 301 N N -0.057 118.641 118.700 -0.003 0.000 2.083 301 N HA -0.085 4.676 4.740 0.035 0.000 0.190 301 N C 1.933 177.393 175.510 -0.083 0.000 1.047 301 N CA 0.716 53.755 53.050 -0.020 0.000 0.845 301 N CB -1.133 37.353 38.487 -0.002 0.000 1.025 301 N HN 0.033 nan 8.380 nan 0.000 0.428 302 L N 1.731 122.841 121.223 -0.188 0.000 2.079 302 L HA -0.021 4.340 4.340 0.035 0.000 0.210 302 L C 2.145 178.549 176.870 -0.777 0.000 1.081 302 L CA 1.521 56.138 54.840 -0.373 0.000 0.752 302 L CB -1.116 40.691 42.059 -0.418 0.000 0.896 302 L HN 0.185 nan 8.230 nan 0.000 0.433 303 G N -0.488 107.841 108.800 -0.786 0.000 2.462 303 G HA2 -0.296 3.685 3.960 0.035 0.000 0.220 303 G HA3 -0.296 3.685 3.960 0.035 0.000 0.220 303 G C 1.444 176.185 174.900 -0.265 0.000 1.121 303 G CA 1.071 45.657 45.100 -0.856 0.000 0.758 303 G HN 0.633 nan 8.290 nan 0.000 0.559 304 K N -0.403 119.932 120.400 -0.108 0.000 2.355 304 K HA 0.165 4.506 4.320 0.035 0.000 0.198 304 K C 0.481 177.091 176.600 0.017 0.000 1.039 304 K CA -0.593 55.697 56.287 0.006 0.000 1.075 304 K CB 0.032 32.543 32.500 0.018 0.000 0.870 304 K HN 0.358 nan 8.250 nan 0.000 0.540 305 H N 2.913 121.933 119.070 -0.084 0.000 2.897 305 H HA -0.043 4.535 4.556 0.036 0.000 0.347 305 H C 1.174 176.522 175.328 0.034 0.000 1.068 305 H CA 0.712 56.743 56.048 -0.030 0.000 1.426 305 H CB 1.071 30.802 29.762 -0.051 0.000 1.410 305 H HN 0.322 nan 8.280 nan 0.000 0.597 306 E N 3.258 123.399 120.200 -0.097 0.000 2.204 306 E HA -0.156 4.215 4.350 0.035 0.000 0.194 306 E C 0.832 177.547 176.600 0.192 0.000 0.989 306 E CA 0.800 57.224 56.400 0.040 0.000 0.824 306 E CB 0.134 29.797 29.700 -0.062 0.000 0.756 306 E HN 0.479 nan 8.360 nan 0.000 0.477 307 K N -0.030 120.635 120.400 0.443 0.000 2.444 307 K HA 0.032 4.373 4.320 0.035 0.000 0.193 307 K C 1.421 178.142 176.600 0.202 0.000 1.024 307 K CA -0.100 56.347 56.287 0.267 0.000 1.077 307 K CB -0.139 32.493 32.500 0.221 0.000 0.833 307 K HN 0.117 nan 8.250 nan 0.000 0.517 308 F N 2.860 122.838 119.950 0.047 0.000 2.027 308 F HA -0.315 4.232 4.527 0.033 0.000 0.297 308 F C 2.092 177.840 175.800 -0.087 0.000 1.129 308 F CA 1.595 59.553 58.000 -0.070 0.000 1.195 308 F CB -0.683 38.249 39.000 -0.113 0.000 0.960 308 F HN -0.056 nan 8.300 nan 0.000 0.485 309 S N -0.324 115.290 115.700 -0.144 0.000 2.374 309 S HA -0.274 4.217 4.470 0.035 0.000 0.227 309 S C 1.849 176.348 174.600 -0.168 0.000 1.037 309 S CA 1.510 59.559 58.200 -0.251 0.000 1.024 309 S CB -0.494 62.641 63.200 -0.107 0.000 0.861 309 S HN 0.479 nan 8.310 nan 0.000 0.456 310 E N 1.257 121.417 120.200 -0.068 0.000 2.077 310 E HA -0.092 4.279 4.350 0.035 0.000 0.193 310 E C 1.871 178.434 176.600 -0.061 0.000 0.989 310 E CA 1.035 57.409 56.400 -0.043 0.000 0.800 310 E CB -0.386 29.316 29.700 0.003 0.000 0.746 310 E HN 0.292 nan 8.360 nan 0.000 0.452 311 V N 0.665 120.541 119.914 -0.063 0.000 2.343 311 V HA -0.245 3.896 4.120 0.035 0.000 0.247 311 V C 2.469 178.496 176.094 -0.111 0.000 1.051 311 V CA 1.705 63.966 62.300 -0.064 0.000 1.036 311 V CB -0.528 31.281 31.823 -0.024 0.000 0.654 311 V HN 0.290 nan 8.190 nan 0.000 0.451 312 L N -0.219 120.881 121.223 -0.205 0.000 2.017 312 L HA -0.196 4.165 4.340 0.035 0.000 0.208 312 L C 2.671 179.449 176.870 -0.154 0.000 1.073 312 L CA 1.792 56.495 54.840 -0.229 0.000 0.745 312 L CB -0.718 41.108 42.059 -0.389 0.000 0.894 312 L HN 0.280 nan 8.230 nan 0.000 0.432 313 K N 0.672 120.992 120.400 -0.134 0.000 2.063 313 K HA -0.196 4.145 4.320 0.035 0.000 0.208 313 K C 2.247 178.809 176.600 -0.064 0.000 1.048 313 K CA 1.528 57.762 56.287 -0.088 0.000 0.928 313 K CB -0.011 32.450 32.500 -0.065 0.000 0.713 313 K HN 0.290 nan 8.250 nan 0.000 0.442 314 R N 0.144 120.609 120.500 -0.058 0.000 2.148 314 R HA -0.025 4.336 4.340 0.035 0.000 0.227 314 R C 2.094 178.368 176.300 -0.043 0.000 1.103 314 R CA 0.776 56.852 56.100 -0.039 0.000 0.983 314 R CB -0.097 30.184 30.300 -0.032 0.000 0.874 314 R HN 0.211 nan 8.270 nan 0.000 0.451 315 L N 0.443 121.628 121.223 -0.063 0.000 2.591 315 L HA 0.142 4.503 4.340 0.035 0.000 0.228 315 L C 0.115 176.934 176.870 -0.085 0.000 1.133 315 L CA 0.070 54.871 54.840 -0.066 0.000 0.880 315 L CB -0.017 41.999 42.059 -0.071 0.000 1.033 315 L HN 0.142 nan 8.230 nan 0.000 0.450 316 R N 0.033 120.480 120.500 -0.088 0.000 3.423 316 R HA -0.156 4.205 4.340 0.035 0.000 0.271 316 R C -0.639 175.581 176.300 -0.134 0.000 1.093 316 R CA 0.406 56.438 56.100 -0.114 0.000 0.730 316 R CB -2.237 27.972 30.300 -0.152 0.000 1.190 316 R HN 0.318 nan 8.270 nan 0.000 0.437 317 L N 0.138 121.288 121.223 -0.122 0.000 2.279 317 L HA 0.529 4.890 4.340 0.035 0.000 0.262 317 L C 0.318 177.110 176.870 -0.131 0.000 1.019 317 L CA -1.051 53.714 54.840 -0.124 0.000 0.823 317 L CB 2.000 43.986 42.059 -0.121 0.000 1.358 317 L HN 0.170 nan 8.230 nan 0.000 0.432 318 Q N 0.707 120.434 119.800 -0.121 0.000 2.416 318 Q HA 0.594 4.956 4.340 0.035 0.000 0.281 318 Q C -1.783 174.149 176.000 -0.113 0.000 1.067 318 Q CA -1.134 54.597 55.803 -0.120 0.000 0.809 318 Q CB 2.907 31.599 28.738 -0.077 0.000 1.418 318 Q HN 0.574 nan 8.270 nan 0.000 0.411 319 K N 0.982 121.305 120.400 -0.127 0.000 2.340 319 K HA 0.797 5.138 4.320 0.035 0.000 0.244 319 K C -0.971 175.638 176.600 0.014 0.000 0.973 319 K CA -1.050 55.199 56.287 -0.063 0.000 0.828 319 K CB 2.442 34.847 32.500 -0.159 0.000 1.226 319 K HN 0.672 nan 8.250 nan 0.000 0.437 320 R N 0.404 120.956 120.500 0.087 0.000 2.584 320 R HA 0.346 4.707 4.340 0.035 0.000 0.276 320 R C -0.543 175.831 176.300 0.124 0.000 1.046 320 R CA -0.989 55.158 56.100 0.078 0.000 0.906 320 R CB 2.276 32.594 30.300 0.030 0.000 1.215 320 R HN 0.932 nan 8.270 nan 0.000 0.449 321 G N 0.592 109.452 108.800 0.100 0.000 2.537 321 G HA2 0.387 4.368 3.960 0.035 0.000 0.273 321 G HA3 0.387 4.368 3.960 0.035 0.000 0.273 321 G C -0.147 174.701 174.900 -0.087 0.000 1.189 321 G CA -0.197 44.907 45.100 0.006 0.000 0.881 321 G HN 0.535 nan 8.290 nan 0.000 0.535 322 T N -2.580 111.865 114.554 -0.181 0.000 2.940 322 T HA 0.618 4.989 4.350 0.035 0.000 0.288 322 T C 0.470 175.116 174.700 -0.090 0.000 1.033 322 T CA -0.189 61.831 62.100 -0.133 0.000 1.033 322 T CB 2.224 70.984 68.868 -0.181 0.000 1.079 322 T HN 0.899 nan 8.240 nan 0.000 0.496 323 G N -0.234 108.547 108.800 -0.032 0.000 4.432 323 G HA2 0.585 4.566 3.960 0.035 0.000 0.294 323 G HA3 0.585 4.566 3.960 0.035 0.000 0.294 323 G C 0.306 175.207 174.900 0.002 0.000 1.141 323 G CA -0.302 44.788 45.100 -0.018 0.000 0.895 323 G HN 1.071 nan 8.290 nan 0.000 0.548 324 G N -1.057 107.744 108.800 0.002 0.000 2.705 324 G HA2 0.396 4.377 3.960 0.035 0.000 0.299 324 G HA3 0.396 4.377 3.960 0.035 0.000 0.299 324 G C 0.885 175.783 174.900 -0.003 0.000 1.315 324 G CA 0.123 45.235 45.100 0.020 0.000 1.045 324 G HN 0.286 nan 8.290 nan 0.000 0.517 325 V N -0.178 119.738 119.914 0.004 0.000 2.594 325 V HA -0.095 4.046 4.120 0.035 0.000 0.253 325 V C 2.115 178.201 176.094 -0.014 0.000 1.069 325 V CA 2.643 64.938 62.300 -0.007 0.000 1.082 325 V CB -0.636 31.184 31.823 -0.004 0.000 0.680 325 V HN 0.644 nan 8.190 nan 0.000 0.469 326 D N -0.150 120.245 120.400 -0.009 0.000 2.103 326 D HA -0.208 4.453 4.640 0.035 0.000 0.190 326 D C 2.098 178.374 176.300 -0.040 0.000 0.997 326 D CA 2.347 56.338 54.000 -0.015 0.000 0.833 326 D CB -0.553 40.250 40.800 0.005 0.000 0.961 326 D HN 0.514 nan 8.370 nan 0.000 0.447 327 T N -0.104 114.410 114.554 -0.066 0.000 2.995 327 T HA 0.010 4.381 4.350 0.035 0.000 0.269 327 T C 1.783 176.436 174.700 -0.079 0.000 1.091 327 T CA 1.280 63.315 62.100 -0.109 0.000 1.128 327 T CB -0.132 68.629 68.868 -0.179 0.000 0.891 327 T HN 0.147 nan 8.240 nan 0.000 0.492 328 A N 0.612 123.400 122.820 -0.053 0.000 1.933 328 A HA 0.286 4.627 4.320 0.035 0.000 0.218 328 A C 2.544 180.109 177.584 -0.033 0.000 1.175 328 A CA 1.859 53.873 52.037 -0.039 0.000 0.628 328 A CB -0.968 18.015 19.000 -0.028 0.000 0.814 328 A HN 0.627 nan 8.150 nan 0.000 0.444 329 A N -0.756 122.045 122.820 -0.031 0.000 1.843 329 A HA 0.167 4.508 4.320 0.035 0.000 0.213 329 A C 2.099 179.667 177.584 -0.027 0.000 1.239 329 A CA 1.254 53.275 52.037 -0.026 0.000 0.606 329 A CB -1.059 17.927 19.000 -0.023 0.000 0.903 329 A HN 0.382 nan 8.150 nan 0.000 0.455 330 V N -0.005 119.891 119.914 -0.031 0.000 2.380 330 V HA -0.044 4.097 4.120 0.035 0.000 0.251 330 V C 1.914 177.993 176.094 -0.026 0.000 1.063 330 V CA 1.802 64.087 62.300 -0.025 0.000 1.055 330 V CB -1.610 30.197 31.823 -0.025 0.000 0.657 330 V HN 1.451 nan 8.190 nan 0.000 0.455 331 G N -0.472 108.301 108.800 -0.045 0.000 2.182 331 G HA2 0.113 4.095 3.960 0.035 0.000 0.248 331 G HA3 0.113 4.095 3.960 0.035 0.000 0.248 331 G C 0.432 175.298 174.900 -0.057 0.000 1.042 331 G CA -0.038 45.035 45.100 -0.044 0.000 0.775 331 G HN 1.735 nan 8.290 nan 0.000 0.501 332 G N -1.838 106.885 108.800 -0.127 0.000 3.250 332 G HA2 0.478 4.459 3.960 0.035 0.000 0.235 332 G HA3 0.478 4.459 3.960 0.035 0.000 0.235 332 G C -0.656 174.069 174.900 -0.291 0.000 3.899 332 G CA 0.113 45.081 45.100 -0.221 0.000 0.435 332 G HN 1.221 nan 8.290 nan 0.000 0.310 333 V N 1.468 121.093 119.914 -0.482 0.000 2.435 333 V HA 0.814 4.956 4.120 0.035 0.000 0.290 333 V C -0.374 175.377 176.094 -0.571 0.000 1.030 333 V CA -0.518 61.608 62.300 -0.291 0.000 0.881 333 V CB 1.303 33.036 31.823 -0.150 0.000 0.983 333 V HN 0.412 nan 8.190 nan 0.000 0.445 334 F N 1.757 121.697 119.950 -0.017 0.000 2.561 334 F HA 0.475 5.022 4.527 0.033 0.000 0.321 334 F C 0.126 175.848 175.800 -0.130 0.000 1.065 334 F CA -0.871 57.112 58.000 -0.028 0.000 0.934 334 F CB 1.666 40.742 39.000 0.128 0.000 1.215 334 F HN 0.351 nan 8.300 nan 0.000 0.471 335 D N 2.220 122.627 120.400 0.012 0.000 2.467 335 D HA 0.336 4.997 4.640 0.035 0.000 0.220 335 D C -1.212 175.110 176.300 0.036 0.000 1.103 335 D CA 0.034 53.973 54.000 -0.102 0.000 0.886 335 D CB 1.043 41.735 40.800 -0.181 0.000 1.025 335 D HN 0.176 nan 8.370 nan 0.000 0.514 336 V N 3.420 123.369 119.914 0.059 0.000 2.394 336 V HA 0.490 4.631 4.120 0.035 0.000 0.282 336 V C 0.459 176.553 176.094 0.000 0.000 1.031 336 V CA -0.444 61.871 62.300 0.025 0.000 0.881 336 V CB 1.251 33.097 31.823 0.038 0.000 0.982 336 V HN 0.653 nan 8.190 nan 0.000 0.451 337 S N 3.623 119.304 115.700 -0.031 0.000 2.697 337 S HA 0.566 5.058 4.470 0.035 0.000 0.289 337 S C -0.776 173.777 174.600 -0.078 0.000 1.149 337 S CA -1.089 57.082 58.200 -0.049 0.000 0.850 337 S CB 1.783 64.960 63.200 -0.038 0.000 1.151 337 S HN 0.750 nan 8.310 nan 0.000 0.491 338 N N 0.266 118.908 118.700 -0.097 0.000 2.530 338 N HA 0.322 5.083 4.740 0.035 0.000 0.273 338 N C 0.823 176.264 175.510 -0.115 0.000 1.173 338 N CA -0.103 52.870 53.050 -0.128 0.000 0.967 338 N CB 1.368 39.761 38.487 -0.158 0.000 1.109 338 N HN 0.795 nan 8.380 nan 0.000 0.453 339 A N 1.674 124.416 122.820 -0.130 0.000 1.984 339 A HA -0.007 4.334 4.320 0.035 0.000 0.214 339 A C 0.528 178.059 177.584 -0.089 0.000 1.173 339 A CA 0.490 52.469 52.037 -0.096 0.000 0.673 339 A CB -0.088 18.859 19.000 -0.088 0.000 0.830 339 A HN 0.748 nan 8.150 nan 0.000 0.453 340 D N -0.854 119.442 120.400 -0.173 0.000 2.344 340 D HA 0.336 4.997 4.640 0.035 0.000 0.244 340 D C 0.667 176.932 176.300 -0.057 0.000 1.134 340 D CA -0.083 53.826 54.000 -0.152 0.000 0.930 340 D CB 0.864 41.335 40.800 -0.548 0.000 1.175 340 D HN 0.127 nan 8.370 nan 0.000 0.437 341 R N -0.151 120.378 120.500 0.047 0.000 2.871 341 R HA 0.148 4.510 4.340 0.035 0.000 0.176 341 R C -0.212 176.061 176.300 -0.045 0.000 0.830 341 R CA -0.176 55.935 56.100 0.018 0.000 1.160 341 R CB 0.124 30.442 30.300 0.031 0.000 1.614 341 R HN 0.276 nan 8.270 nan 0.000 0.596 342 L N 0.187 121.313 121.223 -0.161 0.000 2.341 342 L HA 0.624 4.985 4.340 0.035 0.000 0.278 342 L C 0.553 177.348 176.870 -0.125 0.000 1.005 342 L CA 0.789 55.374 54.840 -0.424 0.000 0.818 342 L CB 1.871 43.266 42.059 -1.107 0.000 1.259 342 L HN 0.539 nan 8.230 nan 0.000 0.418 343 G N 2.706 111.562 108.800 0.094 0.000 2.179 343 G HA2 -0.225 3.756 3.960 0.035 0.000 0.220 343 G HA3 -0.225 3.756 3.960 0.035 0.000 0.220 343 G C -0.200 174.624 174.900 -0.126 0.000 0.990 343 G CA 0.163 45.316 45.100 0.087 0.000 0.646 343 G HN 0.447 nan 8.290 nan 0.000 0.517 344 F N 1.482 121.488 119.950 0.094 0.000 2.565 344 F HA 0.684 5.231 4.527 0.034 0.000 0.313 344 F C 0.752 176.577 175.800 0.043 0.000 1.091 344 F CA -0.410 57.616 58.000 0.044 0.000 0.915 344 F CB 2.014 41.039 39.000 0.042 0.000 1.208 344 F HN 0.271 nan 8.300 nan 0.000 0.453 345 S N 0.597 116.393 115.700 0.159 0.000 2.624 345 S HA 0.242 4.733 4.470 0.035 0.000 0.263 345 S C 0.830 175.541 174.600 0.185 0.000 1.287 345 S CA -0.468 57.803 58.200 0.119 0.000 0.990 345 S CB 1.195 64.441 63.200 0.077 0.000 0.950 345 S HN 0.669 nan 8.310 nan 0.000 0.561 346 E N 0.610 120.951 120.200 0.234 0.000 2.077 346 E HA -0.077 4.295 4.350 0.035 0.000 0.193 346 E C 1.962 178.582 176.600 0.033 0.000 0.989 346 E CA 1.213 57.744 56.400 0.219 0.000 0.800 346 E CB -0.618 29.354 29.700 0.453 0.000 0.746 346 E HN 0.478 nan 8.360 nan 0.000 0.452 347 V N 1.194 121.182 119.914 0.123 0.000 2.287 347 V HA -0.298 3.843 4.120 0.035 0.000 0.248 347 V C 1.982 178.042 176.094 -0.058 0.000 1.053 347 V CA 2.092 64.394 62.300 0.004 0.000 1.027 347 V CB -0.428 31.484 31.823 0.149 0.000 0.646 347 V HN 0.296 nan 8.190 nan 0.000 0.447 348 E N -0.190 120.031 120.200 0.034 0.000 2.077 348 E HA -0.198 4.173 4.350 0.035 0.000 0.193 348 E C 2.242 178.839 176.600 -0.005 0.000 0.989 348 E CA 1.281 57.717 56.400 0.060 0.000 0.800 348 E CB -0.201 29.610 29.700 0.184 0.000 0.746 348 E HN 0.507 nan 8.360 nan 0.000 0.452 349 L N 0.514 121.717 121.223 -0.034 0.000 2.017 349 L HA -0.174 4.187 4.340 0.035 0.000 0.208 349 L C 2.506 179.268 176.870 -0.181 0.000 1.073 349 L CA 0.798 55.563 54.840 -0.124 0.000 0.745 349 L CB -0.446 41.554 42.059 -0.097 0.000 0.894 349 L HN 0.055 nan 8.230 nan 0.000 0.432 350 V N -0.477 119.276 119.914 -0.268 0.000 2.407 350 V HA -0.291 3.850 4.120 0.035 0.000 0.248 350 V C 2.433 178.390 176.094 -0.229 0.000 1.055 350 V CA 1.699 63.791 62.300 -0.347 0.000 1.049 350 V CB -0.460 30.932 31.823 -0.718 0.000 0.662 350 V HN 0.436 nan 8.190 nan 0.000 0.455 351 Q N -0.292 119.402 119.800 -0.176 0.000 2.124 351 Q HA -0.143 4.218 4.340 0.035 0.000 0.202 351 Q C 2.118 178.071 176.000 -0.079 0.000 0.977 351 Q CA 1.891 57.635 55.803 -0.099 0.000 0.850 351 Q CB -0.311 28.397 28.738 -0.051 0.000 0.901 351 Q HN 0.551 nan 8.270 nan 0.000 0.429 352 M N -1.177 118.369 119.600 -0.089 0.000 2.229 352 M HA -0.141 4.361 4.480 0.035 0.000 0.264 352 M C 1.870 178.117 176.300 -0.088 0.000 1.063 352 M CA 0.915 56.164 55.300 -0.086 0.000 1.114 352 M CB -0.019 32.509 32.600 -0.120 0.000 1.387 352 M HN 0.116 nan 8.290 nan 0.000 0.420 353 V N -0.383 119.469 119.914 -0.104 0.000 2.270 353 V HA -0.206 3.935 4.120 0.035 0.000 0.245 353 V C 2.357 178.414 176.094 -0.062 0.000 1.043 353 V CA 1.424 63.672 62.300 -0.086 0.000 1.014 353 V CB -0.595 31.169 31.823 -0.099 0.000 0.645 353 V HN 0.228 nan 8.190 nan 0.000 0.447 354 V N 0.545 120.419 119.914 -0.067 0.000 2.252 354 V HA -0.320 3.821 4.120 0.035 0.000 0.249 354 V C 2.333 178.407 176.094 -0.032 0.000 1.056 354 V CA 2.473 64.747 62.300 -0.043 0.000 1.022 354 V CB -0.774 31.022 31.823 -0.045 0.000 0.641 354 V HN 0.576 nan 8.190 nan 0.000 0.445 355 D N 0.456 120.834 120.400 -0.036 0.000 2.097 355 D HA -0.112 4.549 4.640 0.035 0.000 0.195 355 D C 2.202 178.483 176.300 -0.032 0.000 0.989 355 D CA 1.717 55.700 54.000 -0.029 0.000 0.827 355 D CB -0.793 39.991 40.800 -0.026 0.000 0.966 355 D HN 0.478 nan 8.370 nan 0.000 0.456 356 G N 0.791 109.566 108.800 -0.041 0.000 2.418 356 G HA2 -0.208 3.773 3.960 0.035 0.000 0.217 356 G HA3 -0.208 3.773 3.960 0.035 0.000 0.217 356 G C 1.892 176.772 174.900 -0.033 0.000 1.158 356 G CA 0.741 45.816 45.100 -0.042 0.000 0.771 356 G HN 0.227 nan 8.290 nan 0.000 0.545 357 V N 0.834 120.732 119.914 -0.027 0.000 2.287 357 V HA -0.212 3.929 4.120 0.035 0.000 0.248 357 V C 2.829 178.906 176.094 -0.027 0.000 1.053 357 V CA 2.356 64.648 62.300 -0.013 0.000 1.027 357 V CB -0.434 31.390 31.823 0.001 0.000 0.646 357 V HN 0.394 nan 8.190 nan 0.000 0.447 358 K N -0.414 119.969 120.400 -0.028 0.000 2.063 358 K HA -0.220 4.121 4.320 0.035 0.000 0.208 358 K C 2.078 178.644 176.600 -0.056 0.000 1.048 358 K CA 1.601 57.866 56.287 -0.037 0.000 0.928 358 K CB -0.408 32.077 32.500 -0.025 0.000 0.713 358 K HN 0.295 nan 8.250 nan 0.000 0.442 359 L N 1.398 122.592 121.223 -0.048 0.000 2.093 359 L HA -0.086 4.275 4.340 0.035 0.000 0.208 359 L C 1.810 178.638 176.870 -0.069 0.000 1.085 359 L CA 1.381 56.188 54.840 -0.055 0.000 0.755 359 L CB -0.267 41.766 42.059 -0.043 0.000 0.904 359 L HN 0.122 nan 8.230 nan 0.000 0.435 360 L N -1.015 120.174 121.223 -0.058 0.000 2.046 360 L HA -0.245 4.116 4.340 0.035 0.000 0.208 360 L C 2.520 179.311 176.870 -0.131 0.000 1.077 360 L CA 1.551 56.358 54.840 -0.054 0.000 0.747 360 L CB -0.561 41.499 42.059 0.003 0.000 0.896 360 L HN 0.258 nan 8.230 nan 0.000 0.432 361 I N -0.109 120.354 120.570 -0.179 0.000 2.226 361 I HA -0.293 3.898 4.170 0.035 0.000 0.245 361 I C 2.665 178.591 176.117 -0.317 0.000 1.100 361 I CA 1.418 62.499 61.300 -0.365 0.000 1.374 361 I CB -0.255 37.537 38.000 -0.348 0.000 1.057 361 I HN 0.337 nan 8.210 nan 0.000 0.413 362 E N 1.185 121.275 120.200 -0.184 0.000 2.110 362 E HA -0.247 4.125 4.350 0.035 0.000 0.193 362 E C 2.315 178.840 176.600 -0.126 0.000 0.988 362 E CA 1.318 57.638 56.400 -0.132 0.000 0.804 362 E CB -0.032 29.617 29.700 -0.084 0.000 0.745 362 E HN 0.426 nan 8.360 nan 0.000 0.458 363 M N 0.142 119.664 119.600 -0.129 0.000 2.254 363 M HA -0.098 4.403 4.480 0.035 0.000 0.265 363 M C 2.227 178.447 176.300 -0.134 0.000 1.066 363 M CA 1.282 56.507 55.300 -0.125 0.000 1.123 363 M CB -0.043 32.479 32.600 -0.131 0.000 1.388 363 M HN 0.038 nan 8.290 nan 0.000 0.425 364 E N 1.021 121.118 120.200 -0.171 0.000 2.047 364 E HA -0.192 4.179 4.350 0.035 0.000 0.191 364 E C 1.860 178.399 176.600 -0.103 0.000 0.987 364 E CA 1.704 58.011 56.400 -0.155 0.000 0.799 364 E CB -0.111 29.449 29.700 -0.234 0.000 0.752 364 E HN 0.486 nan 8.360 nan 0.000 0.449 365 Q N -0.480 119.234 119.800 -0.143 0.000 2.170 365 Q HA -0.166 4.196 4.340 0.035 0.000 0.203 365 Q C 2.241 178.225 176.000 -0.028 0.000 0.976 365 Q CA 1.409 57.181 55.803 -0.051 0.000 0.858 365 Q CB -0.161 28.541 28.738 -0.059 0.000 0.907 365 Q HN 0.034 nan 8.270 nan 0.000 0.433 366 R N 1.209 121.679 120.500 -0.050 0.000 2.081 366 R HA -0.101 4.261 4.340 0.035 0.000 0.235 366 R C 1.856 178.145 176.300 -0.017 0.000 1.131 366 R CA 1.401 57.481 56.100 -0.033 0.000 0.960 366 R CB -0.493 29.779 30.300 -0.047 0.000 0.856 366 R HN 0.238 nan 8.270 nan 0.000 0.436 367 L N 0.221 121.430 121.223 -0.023 0.000 2.093 367 L HA -0.081 4.281 4.340 0.035 0.000 0.208 367 L C 2.219 179.097 176.870 0.014 0.000 1.085 367 L CA 1.489 56.330 54.840 0.002 0.000 0.755 367 L CB -0.462 41.597 42.059 -0.001 0.000 0.904 367 L HN 0.319 nan 8.230 nan 0.000 0.435 368 E N 0.142 120.352 120.200 0.016 0.000 2.118 368 E HA -0.269 4.102 4.350 0.035 0.000 0.195 368 E C 1.639 178.254 176.600 0.025 0.000 0.992 368 E CA 1.070 57.489 56.400 0.032 0.000 0.804 368 E CB -0.107 29.627 29.700 0.056 0.000 0.741 368 E HN 0.586 nan 8.360 nan 0.000 0.458 369 Q N -0.370 119.441 119.800 0.018 0.000 2.282 369 Q HA 0.107 4.468 4.340 0.035 0.000 0.205 369 Q C 0.661 176.669 176.000 0.014 0.000 0.915 369 Q CA 0.273 56.086 55.803 0.015 0.000 0.949 369 Q CB 0.617 29.362 28.738 0.012 0.000 1.035 369 Q HN 0.379 nan 8.270 nan 0.000 0.484 370 G N 1.165 109.974 108.800 0.016 0.000 2.203 370 G HA2 -0.316 3.665 3.960 0.035 0.000 0.263 370 G HA3 -0.316 3.665 3.960 0.035 0.000 0.263 370 G C -0.163 174.748 174.900 0.018 0.000 1.012 370 G CA 0.254 45.365 45.100 0.017 0.000 0.749 370 G HN 0.380 nan 8.290 nan 0.000 0.512 371 Q N -0.564 119.246 119.800 0.016 0.000 2.257 371 Q HA 0.711 5.072 4.340 0.035 0.000 0.262 371 Q C 0.483 176.497 176.000 0.023 0.000 0.997 371 Q CA -0.327 55.486 55.803 0.016 0.000 0.873 371 Q CB 1.841 30.584 28.738 0.007 0.000 1.312 371 Q HN 0.635 nan 8.270 nan 0.000 0.450 372 A N 1.607 124.444 122.820 0.029 0.000 2.425 372 A HA 0.237 4.578 4.320 0.035 0.000 0.242 372 A C 0.632 178.223 177.584 0.013 0.000 1.077 372 A CA -0.098 51.966 52.037 0.045 0.000 0.781 372 A CB -0.203 18.824 19.000 0.046 0.000 1.020 372 A HN 0.851 nan 8.150 nan 0.000 0.494 373 I N -1.890 118.677 120.570 -0.005 0.000 3.914 373 I HA 0.205 4.396 4.170 0.035 0.000 0.333 373 I C 0.025 176.118 176.117 -0.041 0.000 1.449 373 I CA -0.128 61.138 61.300 -0.056 0.000 1.135 373 I CB -0.049 37.863 38.000 -0.146 0.000 1.073 373 I HN 0.424 nan 8.210 nan 0.000 0.401 374 D N 3.265 123.663 120.400 -0.003 0.000 2.126 374 D HA -0.265 4.396 4.640 0.035 0.000 0.190 374 D C 1.515 177.811 176.300 -0.006 0.000 1.001 374 D CA 2.317 56.320 54.000 0.006 0.000 0.841 374 D CB -0.343 40.468 40.800 0.019 0.000 0.949 374 D HN 0.704 nan 8.370 nan 0.000 0.446 375 D N -0.292 120.104 120.400 -0.008 0.000 2.352 375 D HA -0.069 4.592 4.640 0.035 0.000 0.232 375 D C 1.509 177.798 176.300 -0.017 0.000 1.055 375 D CA 0.204 54.198 54.000 -0.009 0.000 0.891 375 D CB -0.457 40.339 40.800 -0.006 0.000 0.897 375 D HN 0.276 nan 8.370 nan 0.000 0.529 376 L N -1.400 119.807 121.223 -0.027 0.000 2.638 376 L HA 0.277 4.639 4.340 0.035 0.000 0.232 376 L C 0.580 177.428 176.870 -0.037 0.000 1.099 376 L CA -0.493 54.325 54.840 -0.036 0.000 0.883 376 L CB -0.025 42.003 42.059 -0.051 0.000 1.136 376 L HN 0.008 nan 8.230 nan 0.000 0.492 377 M N 2.724 122.305 119.600 -0.033 0.000 2.327 377 M HA 0.088 4.589 4.480 0.035 0.000 0.353 377 M C -1.935 174.352 176.300 -0.021 0.000 1.539 377 M CA -1.341 53.941 55.300 -0.029 0.000 1.039 377 M CB -0.022 32.568 32.600 -0.016 0.000 1.967 377 M HN -0.157 nan 8.290 nan 0.000 0.459 378 P HA 0.452 nan 4.420 nan 0.000 0.281 378 P C -1.529 175.763 177.300 -0.012 0.000 1.264 378 P CA -0.705 62.385 63.100 -0.018 0.000 0.824 378 P CB 0.883 32.570 31.700 -0.022 0.000 1.092 379 A N 1.026 123.842 122.820 -0.007 0.000 2.302 379 A HA 0.302 4.643 4.320 0.035 0.000 0.285 379 A C 0.371 177.954 177.584 -0.002 0.000 1.105 379 A CA -0.347 51.689 52.037 -0.002 0.000 0.816 379 A CB -0.024 18.977 19.000 0.002 0.000 1.067 379 A HN 0.558 nan 8.150 nan 0.000 0.489 380 Q N 1.094 120.895 119.800 0.002 0.000 2.286 380 Q HA 0.145 4.506 4.340 0.035 0.000 0.290 380 Q C -0.231 175.777 176.000 0.013 0.000 1.049 380 Q CA 1.352 57.157 55.803 0.004 0.000 0.923 380 Q CB 0.185 28.928 28.738 0.009 0.000 1.183 380 Q HN 0.592 nan 8.270 nan 0.000 0.383 381 K N 0.000 120.408 120.400 0.014 0.000 2.780 381 K HA 0.000 4.341 4.320 0.035 0.000 0.191 381 K CA 0.000 56.306 56.287 0.032 0.000 0.838 381 K CB 0.000 32.511 32.500 0.018 0.000 1.064 381 K HN 0.000 nan 8.250 nan 0.000 0.543