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 3pqa_1_C DATA FIRST_RESID 11 DATA SEQUENCE REDMDVINPY SLEVIKKIPA LSREEAKEAI DTAEKYKEVM KNLPITKRYN DATA SEQUENCE ILMNIAKQIK EKKEELAKIL AIDAGKPIKQ ARVEVERSIG TFKLAAFYVK DATA SEQUENCE EHRDEVIPSD DRLIFTRREP VGIVGAITPF NFPLNLSAHK IAPAIATGNV DATA SEQUENCE IVHHPSSKAP LVCIELAKII ENALKKYNVP LGVYNLLTGA GEVVGDEIVV DATA SEQUENCE NEKVNMISFT GSSKVGELIT KKAGFKKIAL ELGGVNPNIV LKDADLNKAV DATA SEQUENCE NALIKGSFIY AGQVCISVGM ILVDESIADK FIEMFVNKAK VLNVGNPLDE DATA SEQUENCE KTDVGPLISV EHAEWVEKVV EKAIDEGGKL LLGGKRDKAL FYPTILEVDR DATA SEQUENCE DNILCKTETF APVIPIIRTN EEEMIDIANS TEYGLHSAIF TNDINKSLKF DATA SEQUENCE AENLEFGGVV INDSSLFRQD NMPFGGVKKS GLGREGVKYA MEEMSNIKTI DATA SEQUENCE IISKA 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 11 R HA 0.000 nan 4.340 nan 0.000 0.208 11 R C 0.000 176.305 176.300 0.008 0.000 0.893 11 R CA 0.000 56.104 56.100 0.007 0.000 0.921 11 R CB 0.000 30.305 30.300 0.008 0.000 0.687 12 E N 1.179 121.384 120.200 0.008 0.000 2.683 12 E HA 0.170 4.520 4.350 -0.000 0.000 0.224 12 E C -0.623 175.983 176.600 0.009 0.000 1.046 12 E CA -0.222 56.183 56.400 0.008 0.000 0.811 12 E CB 0.927 30.631 29.700 0.007 0.000 1.296 12 E HN 0.398 nan 8.360 nan 0.000 0.421 13 D N 1.271 121.677 120.400 0.010 0.000 2.259 13 D HA 0.045 4.685 4.640 -0.000 0.000 0.216 13 D C 0.399 176.707 176.300 0.012 0.000 0.961 13 D CA 0.719 54.725 54.000 0.011 0.000 0.878 13 D CB 0.630 41.438 40.800 0.013 0.000 1.009 13 D HN 0.314 nan 8.370 nan 0.000 0.490 14 M N 1.511 121.119 119.600 0.013 0.000 2.253 14 M HA 0.189 4.669 4.480 -0.000 0.000 0.314 14 M C -1.599 174.709 176.300 0.013 0.000 1.019 14 M CA -0.697 54.612 55.300 0.015 0.000 0.932 14 M CB 2.135 34.747 32.600 0.020 0.000 1.606 14 M HN -0.344 nan 8.290 nan 0.000 0.430 15 D N 3.313 123.720 120.400 0.012 0.000 2.425 15 D HA 0.234 4.874 4.640 -0.000 0.000 0.247 15 D C -0.747 175.560 176.300 0.011 0.000 1.147 15 D CA 0.233 54.240 54.000 0.011 0.000 0.879 15 D CB 1.098 41.904 40.800 0.010 0.000 1.179 15 D HN 0.274 nan 8.370 nan 0.000 0.456 16 V N 4.143 124.064 119.914 0.012 0.000 2.398 16 V HA 0.325 4.445 4.120 -0.000 0.000 0.286 16 V C 0.129 176.232 176.094 0.015 0.000 1.026 16 V CA -0.823 61.485 62.300 0.013 0.000 0.868 16 V CB 1.532 33.363 31.823 0.014 0.000 0.982 16 V HN 0.332 nan 8.190 nan 0.000 0.443 17 I N 3.811 124.390 120.570 0.015 0.000 2.493 17 I HA 0.384 4.554 4.170 -0.000 0.000 0.298 17 I C 0.132 176.267 176.117 0.029 0.000 0.998 17 I CA -0.752 60.559 61.300 0.018 0.000 1.137 17 I CB 1.759 39.765 38.000 0.010 0.000 1.310 17 I HN 0.571 nan 8.210 nan 0.000 0.445 18 N N 8.289 127.013 118.700 0.039 0.000 2.401 18 N HA 0.202 4.942 4.740 -0.000 0.000 0.255 18 N C -1.828 173.725 175.510 0.071 0.000 1.110 18 N CA -1.680 51.408 53.050 0.063 0.000 0.949 18 N CB 1.623 40.153 38.487 0.072 0.000 1.110 18 N HN 0.290 nan 8.380 nan 0.000 0.490 19 P HA -0.104 nan 4.420 nan 0.000 0.226 19 P C 0.824 178.191 177.300 0.112 0.000 1.153 19 P CA 0.789 63.935 63.100 0.076 0.000 0.777 19 P CB 0.172 31.916 31.700 0.073 0.000 0.794 20 Y N 2.105 122.416 120.300 0.018 0.000 2.177 20 Y HA -0.102 4.448 4.550 -0.000 0.000 0.291 20 Y C 2.693 178.602 175.900 0.014 0.000 1.117 20 Y CA 2.221 60.330 58.100 0.014 0.000 1.114 20 Y CB -0.556 37.913 38.460 0.014 0.000 1.017 20 Y HN -0.016 nan 8.280 nan 0.000 0.505 21 S N -0.673 115.055 115.700 0.046 0.000 2.470 21 S HA 0.011 4.481 4.470 -0.000 0.000 0.225 21 S C 1.181 175.759 174.600 -0.038 0.000 1.006 21 S CA 0.819 58.998 58.200 -0.034 0.000 0.934 21 S CB -0.253 62.983 63.200 0.061 0.000 0.778 21 S HN 0.534 nan 8.310 nan 0.000 0.517 22 L N -0.493 120.727 121.223 -0.006 0.000 4.937 22 L HA -0.186 4.154 4.340 -0.000 0.000 0.422 22 L C -0.186 176.687 176.870 0.005 0.000 1.059 22 L CA 0.548 55.386 54.840 -0.003 0.000 1.111 22 L CB -2.208 39.839 42.059 -0.020 0.000 2.033 22 L HN 0.451 nan 8.230 nan 0.000 0.708 23 E N 0.397 120.606 120.200 0.014 0.000 2.383 23 E HA 0.308 4.658 4.350 -0.000 0.000 0.264 23 E C 0.190 176.801 176.600 0.018 0.000 1.050 23 E CA -0.498 55.912 56.400 0.016 0.000 0.896 23 E CB 1.447 31.160 29.700 0.022 0.000 0.982 23 E HN 0.008 nan 8.360 nan 0.000 0.424 24 V N 4.898 124.821 119.914 0.014 0.000 2.446 24 V HA -0.044 4.076 4.120 -0.000 0.000 0.276 24 V C 1.251 177.355 176.094 0.016 0.000 1.030 24 V CA 0.467 62.776 62.300 0.014 0.000 1.033 24 V CB 0.022 31.852 31.823 0.011 0.000 0.993 24 V HN 0.639 nan 8.190 nan 0.000 0.477 25 I N 4.162 124.743 120.570 0.019 0.000 2.286 25 I HA -0.018 4.152 4.170 -0.000 0.000 0.245 25 I C 1.080 177.206 176.117 0.015 0.000 1.104 25 I CA 1.115 62.426 61.300 0.019 0.000 1.397 25 I CB -0.162 37.852 38.000 0.022 0.000 1.072 25 I HN 0.792 nan 8.210 nan 0.000 0.417 26 K N -0.224 120.184 120.400 0.013 0.000 2.770 26 K HA 0.483 4.803 4.320 -0.000 0.000 0.289 26 K C -1.373 175.233 176.600 0.010 0.000 1.051 26 K CA -1.029 55.265 56.287 0.011 0.000 0.814 26 K CB 1.095 33.601 32.500 0.010 0.000 1.512 26 K HN -0.264 nan 8.250 nan 0.000 0.368 27 K N 1.017 121.422 120.400 0.009 0.000 2.345 27 K HA 0.553 4.873 4.320 -0.000 0.000 0.255 27 K C -0.755 175.850 176.600 0.008 0.000 0.934 27 K CA -0.798 55.495 56.287 0.009 0.000 0.801 27 K CB 1.674 34.179 32.500 0.009 0.000 1.137 27 K HN 0.617 nan 8.250 nan 0.000 0.424 28 I N -1.136 119.439 120.570 0.009 0.000 3.067 28 I HA 0.648 4.818 4.170 -0.000 0.000 0.312 28 I C -2.758 173.365 176.117 0.009 0.000 1.073 28 I CA -3.262 58.042 61.300 0.007 0.000 1.016 28 I CB 2.065 40.067 38.000 0.004 0.000 1.227 28 I HN 0.272 nan 8.210 nan 0.000 0.456 29 P HA 0.231 nan 4.420 nan 0.000 0.271 29 P C -1.145 176.166 177.300 0.018 0.000 1.216 29 P CA -0.168 62.939 63.100 0.012 0.000 0.776 29 P CB 0.916 32.622 31.700 0.010 0.000 0.881 30 A N 3.912 126.745 122.820 0.021 0.000 2.328 30 A HA 0.465 4.785 4.320 -0.000 0.000 0.318 30 A C -0.647 176.952 177.584 0.025 0.000 1.347 30 A CA -0.538 51.517 52.037 0.030 0.000 0.842 30 A CB -0.293 18.724 19.000 0.029 0.000 1.148 30 A HN 0.393 nan 8.150 nan 0.000 0.499 31 L N 2.375 123.616 121.223 0.030 0.000 2.416 31 L HA 0.277 4.617 4.340 -0.000 0.000 0.272 31 L C 1.379 178.257 176.870 0.013 0.000 1.161 31 L CA 0.651 55.503 54.840 0.020 0.000 0.845 31 L CB 0.980 43.053 42.059 0.022 0.000 1.119 31 L HN 0.811 nan 8.230 nan 0.000 0.464 32 S N 3.056 118.760 115.700 0.007 0.000 2.608 32 S HA 0.185 4.655 4.470 -0.000 0.000 0.261 32 S C 1.225 175.823 174.600 -0.003 0.000 1.314 32 S CA -0.183 58.018 58.200 0.002 0.000 0.992 32 S CB 0.605 63.806 63.200 0.002 0.000 0.935 32 S HN 0.694 nan 8.310 nan 0.000 0.564 33 R N 0.366 120.862 120.500 -0.008 0.000 2.096 33 R HA -0.138 4.202 4.340 -0.000 0.000 0.235 33 R C 1.959 178.255 176.300 -0.006 0.000 1.127 33 R CA 1.820 57.913 56.100 -0.011 0.000 0.968 33 R CB -0.519 29.772 30.300 -0.015 0.000 0.861 33 R HN 0.772 nan 8.270 nan 0.000 0.440 34 E N 0.864 121.062 120.200 -0.003 0.000 2.106 34 E HA -0.166 4.184 4.350 -0.000 0.000 0.192 34 E C 1.517 178.118 176.600 0.002 0.000 0.984 34 E CA 1.752 58.152 56.400 -0.001 0.000 0.806 34 E CB 0.019 29.719 29.700 -0.000 0.000 0.750 34 E HN 0.532 nan 8.360 nan 0.000 0.458 35 E N -0.306 119.896 120.200 0.003 0.000 2.106 35 E HA -0.143 4.207 4.350 -0.000 0.000 0.192 35 E C 1.996 178.600 176.600 0.006 0.000 0.984 35 E CA 0.922 57.326 56.400 0.006 0.000 0.806 35 E CB -0.183 29.521 29.700 0.007 0.000 0.750 35 E HN 0.349 nan 8.360 nan 0.000 0.458 36 A N 1.717 124.539 122.820 0.004 0.000 1.902 36 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 36 A C 1.951 179.538 177.584 0.005 0.000 1.181 36 A CA 1.475 53.514 52.037 0.004 0.000 0.623 36 A CB -0.291 18.707 19.000 -0.004 0.000 0.818 36 A HN 0.045 nan 8.150 nan 0.000 0.443 37 K N -0.632 119.770 120.400 0.002 0.000 2.057 37 K HA -0.196 4.124 4.320 -0.000 0.000 0.207 37 K C 2.149 178.754 176.600 0.007 0.000 1.049 37 K CA 1.525 57.814 56.287 0.004 0.000 0.931 37 K CB -0.161 32.339 32.500 0.000 0.000 0.714 37 K HN 0.733 nan 8.250 nan 0.000 0.440 38 E N 0.840 121.045 120.200 0.008 0.000 2.058 38 E HA -0.214 4.136 4.350 -0.000 0.000 0.194 38 E C 1.936 178.548 176.600 0.020 0.000 0.997 38 E CA 1.181 57.588 56.400 0.012 0.000 0.801 38 E CB -0.062 29.645 29.700 0.012 0.000 0.746 38 E HN 0.308 nan 8.360 nan 0.000 0.450 39 A N 0.894 123.725 122.820 0.018 0.000 1.933 39 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 39 A C 2.152 179.754 177.584 0.030 0.000 1.175 39 A CA 1.280 53.330 52.037 0.023 0.000 0.628 39 A CB -0.545 18.460 19.000 0.008 0.000 0.814 39 A HN 0.355 nan 8.150 nan 0.000 0.444 40 I N -0.304 120.280 120.570 0.023 0.000 2.252 40 I HA -0.203 3.967 4.170 -0.000 0.000 0.245 40 I C 1.835 177.969 176.117 0.029 0.000 1.102 40 I CA 1.259 62.575 61.300 0.026 0.000 1.385 40 I CB -0.425 37.587 38.000 0.019 0.000 1.064 40 I HN 0.211 nan 8.210 nan 0.000 0.414 41 D N 0.605 121.017 120.400 0.020 0.000 2.104 41 D HA -0.160 4.480 4.640 -0.000 0.000 0.194 41 D C 2.218 178.528 176.300 0.016 0.000 0.994 41 D CA 1.658 55.665 54.000 0.011 0.000 0.830 41 D CB -0.449 40.354 40.800 0.004 0.000 0.959 41 D HN 0.236 nan 8.370 nan 0.000 0.452 42 T N 0.721 115.301 114.554 0.042 0.000 2.684 42 T HA -0.166 4.184 4.350 -0.000 0.000 0.267 42 T C 2.003 176.801 174.700 0.163 0.000 1.036 42 T CA 1.744 63.898 62.100 0.090 0.000 1.148 42 T CB -0.403 68.545 68.868 0.133 0.000 0.863 42 T HN 0.218 nan 8.240 nan 0.000 0.436 43 A N 1.212 124.119 122.820 0.146 0.000 1.908 43 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 43 A C 2.184 179.850 177.584 0.137 0.000 1.181 43 A CA 2.040 54.179 52.037 0.170 0.000 0.627 43 A CB -0.668 18.387 19.000 0.093 0.000 0.818 43 A HN 0.622 nan 8.150 nan 0.000 0.445 44 E N -0.129 120.107 120.200 0.060 0.000 2.153 44 E HA -0.189 4.161 4.350 -0.000 0.000 0.194 44 E C 1.782 178.368 176.600 -0.023 0.000 0.988 44 E CA 1.221 57.634 56.400 0.021 0.000 0.811 44 E CB -0.077 29.624 29.700 0.001 0.000 0.746 44 E HN 0.643 nan 8.360 nan 0.000 0.466 45 K N -0.583 119.759 120.400 -0.097 0.000 2.283 45 K HA -0.139 4.181 4.320 -0.000 0.000 0.202 45 K C 0.953 177.338 176.600 -0.359 0.000 1.048 45 K CA 0.888 57.014 56.287 -0.269 0.000 0.948 45 K CB 0.051 32.297 32.500 -0.424 0.000 0.742 45 K HN 0.262 nan 8.250 nan 0.000 0.458 46 Y N 0.605 120.917 120.300 0.020 0.000 2.458 46 Y HA 0.142 4.692 4.550 -0.000 0.000 0.256 46 Y C 1.449 177.365 175.900 0.027 0.000 1.159 46 Y CA -0.202 57.914 58.100 0.026 0.000 1.261 46 Y CB 0.284 38.764 38.460 0.034 0.000 1.119 46 Y HN -0.106 nan 8.280 nan 0.000 0.524 47 K N 0.288 120.757 120.400 0.115 0.000 2.063 47 K HA -0.186 4.134 4.320 -0.000 0.000 0.208 47 K C 1.709 178.352 176.600 0.070 0.000 1.048 47 K CA 1.551 57.888 56.287 0.083 0.000 0.928 47 K CB 0.047 32.575 32.500 0.046 0.000 0.713 47 K HN 0.217 nan 8.250 nan 0.000 0.442 48 E N 0.580 120.811 120.200 0.052 0.000 2.077 48 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 48 E C 2.199 178.838 176.600 0.065 0.000 0.989 48 E CA 0.892 57.319 56.400 0.045 0.000 0.800 48 E CB -0.352 29.362 29.700 0.023 0.000 0.746 48 E HN 0.058 nan 8.360 nan 0.000 0.452 49 V N 1.339 121.312 119.914 0.098 0.000 2.287 49 V HA -0.280 3.840 4.120 -0.000 0.000 0.248 49 V C 2.419 178.569 176.094 0.094 0.000 1.053 49 V CA 1.629 63.998 62.300 0.114 0.000 1.027 49 V CB -0.415 31.520 31.823 0.186 0.000 0.646 49 V HN 0.245 nan 8.190 nan 0.000 0.447 50 M N -0.259 119.403 119.600 0.103 0.000 2.117 50 M HA -0.141 4.339 4.480 -0.000 0.000 0.262 50 M C 2.144 178.481 176.300 0.060 0.000 1.065 50 M CA 1.641 56.988 55.300 0.079 0.000 1.114 50 M CB -1.195 31.456 32.600 0.086 0.000 1.361 50 M HN 0.326 nan 8.290 nan 0.000 0.408 51 K N -0.476 119.958 120.400 0.057 0.000 2.209 51 K HA -0.129 4.190 4.320 -0.000 0.000 0.204 51 K C 1.101 177.726 176.600 0.042 0.000 1.048 51 K CA 1.094 57.407 56.287 0.044 0.000 0.940 51 K CB 0.061 32.584 32.500 0.039 0.000 0.729 51 K HN 0.330 nan 8.250 nan 0.000 0.451 52 N N 0.683 119.410 118.700 0.045 0.000 2.236 52 N HA -0.001 4.739 4.740 -0.000 0.000 0.196 52 N C -0.463 175.072 175.510 0.041 0.000 1.114 52 N CA -0.091 52.984 53.050 0.042 0.000 0.859 52 N CB 0.323 38.834 38.487 0.041 0.000 0.982 52 N HN 0.067 nan 8.380 nan 0.000 0.493 53 L N 2.947 124.196 121.223 0.043 0.000 2.513 53 L HA 0.175 4.515 4.340 -0.000 0.000 0.272 53 L C -2.071 174.818 176.870 0.031 0.000 1.187 53 L CA -1.094 53.769 54.840 0.038 0.000 0.895 53 L CB 0.163 42.245 42.059 0.038 0.000 1.147 53 L HN -0.067 nan 8.230 nan 0.000 0.483 54 P HA 0.114 nan 4.420 nan 0.000 0.269 54 P C 1.190 178.500 177.300 0.016 0.000 1.215 54 P CA -0.135 62.977 63.100 0.021 0.000 0.780 54 P CB 0.587 32.296 31.700 0.016 0.000 0.898 55 I N 0.403 120.985 120.570 0.019 0.000 2.145 55 I HA -0.340 3.830 4.170 -0.000 0.000 0.244 55 I C 1.993 178.118 176.117 0.014 0.000 1.075 55 I CA 1.980 63.293 61.300 0.021 0.000 1.332 55 I CB -0.786 37.223 38.000 0.016 0.000 1.033 55 I HN 0.423 nan 8.210 nan 0.000 0.410 56 T N -0.017 114.529 114.554 -0.012 0.000 2.746 56 T HA -0.237 4.113 4.350 -0.000 0.000 0.267 56 T C 1.926 176.611 174.700 -0.025 0.000 1.039 56 T CA 1.542 63.629 62.100 -0.023 0.000 1.142 56 T CB -0.164 68.681 68.868 -0.037 0.000 0.866 56 T HN 0.289 nan 8.240 nan 0.000 0.444 57 K N 0.702 121.074 120.400 -0.047 0.000 2.025 57 K HA -0.020 4.300 4.320 -0.000 0.000 0.207 57 K C 2.530 179.050 176.600 -0.134 0.000 1.049 57 K CA 1.065 57.285 56.287 -0.112 0.000 0.933 57 K CB 0.008 32.489 32.500 -0.033 0.000 0.714 57 K HN 0.157 nan 8.250 nan 0.000 0.438 58 R N -0.857 119.615 120.500 -0.046 0.000 2.081 58 R HA -0.183 4.157 4.340 -0.000 0.000 0.235 58 R C 2.314 178.585 176.300 -0.049 0.000 1.131 58 R CA 1.823 57.903 56.100 -0.033 0.000 0.960 58 R CB -0.513 29.794 30.300 0.012 0.000 0.856 58 R HN 0.328 nan 8.270 nan 0.000 0.436 59 Y N 2.110 122.320 120.300 -0.150 0.000 2.097 59 Y HA -0.278 4.272 4.550 -0.000 0.000 0.282 59 Y C 1.873 177.625 175.900 -0.247 0.000 1.152 59 Y CA 1.719 59.709 58.100 -0.183 0.000 1.136 59 Y CB -0.248 38.103 38.460 -0.182 0.000 0.975 59 Y HN 0.027 nan 8.280 nan 0.000 0.498 60 N N 0.653 119.193 118.700 -0.268 0.000 2.120 60 N HA -0.203 4.537 4.740 -0.000 0.000 0.188 60 N C 1.954 177.109 175.510 -0.593 0.000 1.024 60 N CA 1.972 54.678 53.050 -0.574 0.000 0.852 60 N CB -0.505 37.377 38.487 -1.009 0.000 1.003 60 N HN 0.478 nan 8.380 nan 0.000 0.424 61 I N 0.856 121.142 120.570 -0.475 0.000 2.179 61 I HA -0.252 3.918 4.170 -0.000 0.000 0.242 61 I C 2.047 178.063 176.117 -0.168 0.000 1.088 61 I CA 0.913 62.089 61.300 -0.206 0.000 1.357 61 I CB -0.228 37.709 38.000 -0.105 0.000 1.051 61 I HN 0.056 nan 8.210 nan 0.000 0.409 62 L N -0.619 120.501 121.223 -0.172 0.000 2.046 62 L HA -0.229 4.111 4.340 -0.000 0.000 0.208 62 L C 2.635 179.391 176.870 -0.189 0.000 1.077 62 L CA 1.057 55.841 54.840 -0.093 0.000 0.747 62 L CB -0.482 41.552 42.059 -0.042 0.000 0.896 62 L HN 0.278 nan 8.230 nan 0.000 0.432 63 M N -0.603 118.781 119.600 -0.360 0.000 2.175 63 M HA -0.202 4.278 4.480 -0.000 0.000 0.264 63 M C 2.088 178.260 176.300 -0.214 0.000 1.063 63 M CA 1.469 56.552 55.300 -0.362 0.000 1.119 63 M CB -1.416 30.834 32.600 -0.583 0.000 1.377 63 M HN 0.390 nan 8.290 nan 0.000 0.415 64 N N 0.672 119.275 118.700 -0.162 0.000 2.216 64 N HA -0.072 4.668 4.740 -0.000 0.000 0.183 64 N C 1.758 177.178 175.510 -0.151 0.000 1.017 64 N CA 0.820 53.825 53.050 -0.075 0.000 0.861 64 N CB 0.199 38.739 38.487 0.088 0.000 0.986 64 N HN 0.299 nan 8.380 nan 0.000 0.428 65 I N 1.418 121.840 120.570 -0.245 0.000 2.163 65 I HA -0.261 3.909 4.170 -0.000 0.000 0.243 65 I C 2.553 178.419 176.117 -0.418 0.000 1.085 65 I CA 1.260 62.297 61.300 -0.438 0.000 1.347 65 I CB -0.361 37.163 38.000 -0.792 0.000 1.044 65 I HN 0.133 nan 8.210 nan 0.000 0.408 66 A N 0.527 123.167 122.820 -0.301 0.000 1.933 66 A HA -0.269 4.051 4.320 -0.000 0.000 0.218 66 A C 2.381 179.895 177.584 -0.118 0.000 1.175 66 A CA 1.954 53.899 52.037 -0.154 0.000 0.628 66 A CB -0.549 18.421 19.000 -0.050 0.000 0.814 66 A HN 0.370 nan 8.150 nan 0.000 0.444 67 K N -0.478 119.852 120.400 -0.116 0.000 2.032 67 K HA -0.222 4.098 4.320 -0.000 0.000 0.209 67 K C 2.244 178.795 176.600 -0.082 0.000 1.048 67 K CA 1.820 58.059 56.287 -0.081 0.000 0.927 67 K CB -0.212 32.247 32.500 -0.068 0.000 0.712 67 K HN 0.645 nan 8.250 nan 0.000 0.441 68 Q N 0.231 119.965 119.800 -0.109 0.000 2.079 68 Q HA -0.112 4.228 4.340 -0.000 0.000 0.200 68 Q C 2.191 178.133 176.000 -0.097 0.000 0.974 68 Q CA 1.540 57.283 55.803 -0.102 0.000 0.840 68 Q CB -0.075 28.590 28.738 -0.122 0.000 0.898 68 Q HN 0.382 nan 8.270 nan 0.000 0.430 69 I N 0.922 121.418 120.570 -0.123 0.000 2.163 69 I HA -0.316 3.853 4.170 -0.000 0.000 0.243 69 I C 2.518 178.603 176.117 -0.053 0.000 1.085 69 I CA 1.240 62.486 61.300 -0.091 0.000 1.347 69 I CB -0.306 37.637 38.000 -0.096 0.000 1.044 69 I HN 0.158 nan 8.210 nan 0.000 0.408 70 K N 1.210 121.581 120.400 -0.049 0.000 2.063 70 K HA -0.228 4.092 4.320 -0.000 0.000 0.208 70 K C 1.954 178.537 176.600 -0.029 0.000 1.048 70 K CA 1.710 57.979 56.287 -0.030 0.000 0.928 70 K CB -0.017 32.467 32.500 -0.026 0.000 0.713 70 K HN 0.334 nan 8.250 nan 0.000 0.442 71 E N -0.008 120.170 120.200 -0.037 0.000 2.150 71 E HA -0.125 4.225 4.350 -0.000 0.000 0.193 71 E C 0.771 177.353 176.600 -0.029 0.000 0.985 71 E CA 1.009 57.389 56.400 -0.032 0.000 0.814 71 E CB 0.229 29.907 29.700 -0.036 0.000 0.752 71 E HN 0.214 nan 8.360 nan 0.000 0.466 72 K N 0.521 120.901 120.400 -0.034 0.000 2.576 72 K HA 0.103 4.423 4.320 -0.000 0.000 0.209 72 K C 1.157 177.742 176.600 -0.025 0.000 1.049 72 K CA -0.153 56.117 56.287 -0.030 0.000 1.140 72 K CB 0.521 33.000 32.500 -0.035 0.000 0.871 72 K HN -0.073 nan 8.250 nan 0.000 0.479 73 K N 1.758 122.145 120.400 -0.022 0.000 2.020 73 K HA -0.261 4.059 4.320 -0.000 0.000 0.212 73 K C 1.829 178.420 176.600 -0.015 0.000 1.050 73 K CA 1.888 58.165 56.287 -0.017 0.000 0.929 73 K CB 0.180 32.672 32.500 -0.013 0.000 0.714 73 K HN 0.020 nan 8.250 nan 0.000 0.443 74 E N 0.932 121.124 120.200 -0.014 0.000 2.072 74 E HA -0.209 4.141 4.350 -0.000 0.000 0.191 74 E C 1.819 178.411 176.600 -0.014 0.000 0.985 74 E CA 1.669 58.062 56.400 -0.013 0.000 0.801 74 E CB -0.057 29.637 29.700 -0.011 0.000 0.750 74 E HN 0.442 nan 8.360 nan 0.000 0.452 75 E N -0.116 120.076 120.200 -0.014 0.000 2.058 75 E HA -0.205 4.145 4.350 -0.000 0.000 0.194 75 E C 2.080 178.672 176.600 -0.013 0.000 0.997 75 E CA 1.363 57.755 56.400 -0.013 0.000 0.801 75 E CB -0.178 29.513 29.700 -0.014 0.000 0.746 75 E HN 0.342 nan 8.360 nan 0.000 0.450 76 L N 0.402 121.615 121.223 -0.016 0.000 2.056 76 L HA -0.143 4.197 4.340 -0.000 0.000 0.207 76 L C 2.754 179.614 176.870 -0.018 0.000 1.078 76 L CA 1.032 55.863 54.840 -0.015 0.000 0.749 76 L CB -0.541 41.509 42.059 -0.015 0.000 0.901 76 L HN 0.224 nan 8.230 nan 0.000 0.433 77 A N -0.054 122.755 122.820 -0.020 0.000 1.908 77 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 77 A C 2.339 179.908 177.584 -0.025 0.000 1.181 77 A CA 1.524 53.545 52.037 -0.026 0.000 0.627 77 A CB -0.332 18.655 19.000 -0.023 0.000 0.818 77 A HN 0.212 nan 8.150 nan 0.000 0.445 78 K N -0.200 120.189 120.400 -0.018 0.000 2.063 78 K HA -0.094 4.226 4.320 -0.000 0.000 0.208 78 K C 1.854 178.448 176.600 -0.010 0.000 1.048 78 K CA 1.431 57.709 56.287 -0.015 0.000 0.928 78 K CB -0.633 31.861 32.500 -0.011 0.000 0.713 78 K HN 0.635 nan 8.250 nan 0.000 0.442 79 I N 1.110 121.675 120.570 -0.008 0.000 2.226 79 I HA -0.288 3.881 4.170 -0.000 0.000 0.245 79 I C 2.340 178.455 176.117 -0.003 0.000 1.100 79 I CA 1.037 62.336 61.300 -0.002 0.000 1.374 79 I CB -0.323 37.677 38.000 -0.001 0.000 1.057 79 I HN 0.048 nan 8.210 nan 0.000 0.413 80 L N 0.453 121.664 121.223 -0.020 0.000 2.042 80 L HA -0.233 4.107 4.340 -0.000 0.000 0.210 80 L C 2.850 179.706 176.870 -0.023 0.000 1.076 80 L CA 1.412 56.228 54.840 -0.040 0.000 0.749 80 L CB -0.734 41.272 42.059 -0.088 0.000 0.893 80 L HN 0.265 nan 8.230 nan 0.000 0.432 81 A N 0.218 123.026 122.820 -0.020 0.000 1.877 81 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 81 A C 2.188 179.781 177.584 0.015 0.000 1.186 81 A CA 1.579 53.611 52.037 -0.009 0.000 0.620 81 A CB -0.610 18.374 19.000 -0.027 0.000 0.822 81 A HN 0.333 nan 8.150 nan 0.000 0.443 82 I N -0.669 119.911 120.570 0.016 0.000 2.286 82 I HA -0.169 4.001 4.170 -0.000 0.000 0.245 82 I C 2.222 178.371 176.117 0.053 0.000 1.104 82 I CA 1.780 63.100 61.300 0.034 0.000 1.397 82 I CB -0.127 37.889 38.000 0.026 0.000 1.072 82 I HN 0.351 nan 8.210 nan 0.000 0.417 83 D N 0.416 120.844 120.400 0.047 0.000 2.269 83 D HA 0.031 4.671 4.640 -0.000 0.000 0.220 83 D C 1.960 178.311 176.300 0.085 0.000 0.962 83 D CA 1.162 55.195 54.000 0.055 0.000 0.884 83 D CB 0.160 40.985 40.800 0.041 0.000 1.023 83 D HN 0.183 nan 8.370 nan 0.000 0.484 84 A N -0.751 122.129 122.820 0.099 0.000 2.238 84 A HA 0.484 4.804 4.320 -0.000 0.000 0.210 84 A C 1.698 179.446 177.584 0.275 0.000 1.179 84 A CA 0.909 53.061 52.037 0.191 0.000 0.827 84 A CB -0.347 18.727 19.000 0.123 0.000 0.856 84 A HN 0.436 nan 8.150 nan 0.000 0.488 85 G N -0.207 108.700 108.800 0.179 0.000 2.160 85 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.251 85 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.251 85 G C 0.162 175.198 174.900 0.227 0.000 1.008 85 G CA 0.668 45.875 45.100 0.179 0.000 0.724 85 G HN 0.751 nan 8.290 nan 0.000 0.514 86 K N 0.919 121.430 120.400 0.186 0.000 2.258 86 K HA 0.486 4.806 4.320 -0.000 0.000 0.284 86 K C -2.233 174.387 176.600 0.034 0.000 1.051 86 K CA -2.184 54.180 56.287 0.128 0.000 0.923 86 K CB 0.983 33.372 32.500 -0.186 0.000 1.046 86 K HN -0.026 nan 8.250 nan 0.000 0.474 87 P HA -0.114 nan 4.420 nan 0.000 0.261 87 P C 0.490 177.778 177.300 -0.020 0.000 1.173 87 P CA 0.060 63.159 63.100 -0.002 0.000 0.760 87 P CB 0.406 32.116 31.700 0.018 0.000 0.783 88 I N 4.705 125.255 120.570 -0.032 0.000 2.248 88 I HA -0.289 3.881 4.170 -0.000 0.000 0.248 88 I C 1.761 177.865 176.117 -0.022 0.000 1.107 88 I CA 1.879 63.160 61.300 -0.031 0.000 1.373 88 I CB -0.329 37.652 38.000 -0.032 0.000 1.055 88 I HN 0.288 nan 8.210 nan 0.000 0.418 89 K N -0.279 120.113 120.400 -0.013 0.000 2.057 89 K HA -0.205 4.115 4.320 -0.000 0.000 0.207 89 K C 2.103 178.702 176.600 -0.000 0.000 1.049 89 K CA 1.760 58.045 56.287 -0.003 0.000 0.931 89 K CB -0.256 32.248 32.500 0.005 0.000 0.714 89 K HN 0.519 nan 8.250 nan 0.000 0.440 90 Q N 0.099 119.898 119.800 -0.003 0.000 2.123 90 Q HA -0.067 4.273 4.340 -0.000 0.000 0.199 90 Q C 2.205 178.177 176.000 -0.047 0.000 0.966 90 Q CA 1.152 56.950 55.803 -0.008 0.000 0.845 90 Q CB -0.111 28.625 28.738 -0.003 0.000 0.907 90 Q HN 0.327 nan 8.270 nan 0.000 0.439 91 A N 1.525 124.303 122.820 -0.069 0.000 1.902 91 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 91 A C 2.014 179.572 177.584 -0.044 0.000 1.181 91 A CA 1.352 53.338 52.037 -0.085 0.000 0.623 91 A CB -0.407 18.549 19.000 -0.074 0.000 0.818 91 A HN 0.209 nan 8.150 nan 0.000 0.443 92 R N -0.689 119.797 120.500 -0.024 0.000 2.081 92 R HA -0.096 4.244 4.340 -0.000 0.000 0.235 92 R C 2.034 178.334 176.300 -0.001 0.000 1.131 92 R CA 1.457 57.550 56.100 -0.011 0.000 0.960 92 R CB -0.640 29.656 30.300 -0.006 0.000 0.856 92 R HN 0.406 nan 8.270 nan 0.000 0.436 93 V N 1.231 121.148 119.914 0.006 0.000 2.287 93 V HA -0.272 3.848 4.120 -0.000 0.000 0.248 93 V C 2.360 178.470 176.094 0.027 0.000 1.053 93 V CA 2.065 64.376 62.300 0.019 0.000 1.027 93 V CB -0.529 31.313 31.823 0.031 0.000 0.646 93 V HN 0.413 nan 8.190 nan 0.000 0.447 94 E N 0.036 120.254 120.200 0.031 0.000 2.077 94 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 94 E C 2.193 178.813 176.600 0.034 0.000 0.989 94 E CA 1.707 58.141 56.400 0.058 0.000 0.800 94 E CB -0.016 29.711 29.700 0.045 0.000 0.746 94 E HN 0.434 nan 8.360 nan 0.000 0.452 95 V N 1.104 121.025 119.914 0.012 0.000 2.261 95 V HA -0.253 3.867 4.120 -0.000 0.000 0.246 95 V C 2.409 178.514 176.094 0.018 0.000 1.047 95 V CA 2.206 64.513 62.300 0.012 0.000 1.015 95 V CB -0.680 31.142 31.823 -0.001 0.000 0.642 95 V HN 0.280 nan 8.190 nan 0.000 0.446 96 E N 0.505 120.713 120.200 0.013 0.000 2.097 96 E HA -0.228 4.122 4.350 -0.000 0.000 0.196 96 E C 2.367 178.976 176.600 0.015 0.000 1.000 96 E CA 1.540 57.949 56.400 0.014 0.000 0.804 96 E CB -0.224 29.483 29.700 0.012 0.000 0.740 96 E HN 0.435 nan 8.360 nan 0.000 0.454 97 R N -0.022 120.485 120.500 0.012 0.000 2.096 97 R HA -0.097 4.243 4.340 -0.000 0.000 0.235 97 R C 2.636 178.927 176.300 -0.015 0.000 1.127 97 R CA 1.474 57.573 56.100 -0.003 0.000 0.968 97 R CB -1.012 29.285 30.300 -0.006 0.000 0.861 97 R HN 0.365 nan 8.270 nan 0.000 0.440 98 S N 1.021 116.729 115.700 0.014 0.000 2.383 98 S HA -0.087 4.383 4.470 -0.000 0.000 0.227 98 S C 2.170 176.846 174.600 0.127 0.000 1.026 98 S CA 0.769 58.997 58.200 0.046 0.000 0.981 98 S CB -0.429 62.830 63.200 0.099 0.000 0.818 98 S HN 0.217 nan 8.310 nan 0.000 0.472 99 I N 2.339 122.959 120.570 0.084 0.000 2.179 99 I HA -0.079 4.091 4.170 -0.000 0.000 0.242 99 I C 2.982 179.145 176.117 0.077 0.000 1.088 99 I CA 1.286 62.636 61.300 0.083 0.000 1.357 99 I CB -1.126 36.894 38.000 0.034 0.000 1.051 99 I HN 0.493 nan 8.210 nan 0.000 0.409 100 G N 0.098 108.920 108.800 0.036 0.000 2.440 100 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.218 100 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.218 100 G C 1.658 176.553 174.900 -0.007 0.000 1.154 100 G CA 1.525 46.640 45.100 0.024 0.000 0.767 100 G HN 0.304 nan 8.290 nan 0.000 0.552 101 T N 0.869 115.366 114.554 -0.096 0.000 2.737 101 T HA -0.056 4.294 4.350 -0.000 0.000 0.265 101 T C 2.053 176.602 174.700 -0.251 0.000 1.038 101 T CA 1.033 62.970 62.100 -0.272 0.000 1.144 101 T CB -0.317 68.208 68.868 -0.571 0.000 0.866 101 T HN 0.217 nan 8.240 nan 0.000 0.434 102 F N 1.496 121.377 119.950 -0.115 0.000 2.186 102 F HA 0.046 4.573 4.527 -0.000 0.000 0.299 102 F C 2.386 178.128 175.800 -0.097 0.000 1.090 102 F CA 0.934 58.868 58.000 -0.109 0.000 1.307 102 F CB -0.246 38.681 39.000 -0.122 0.000 1.019 102 F HN 0.038 nan 8.300 nan 0.000 0.489 103 K N -0.365 120.093 120.400 0.096 0.000 2.097 103 K HA -0.157 4.163 4.320 -0.000 0.000 0.205 103 K C 1.974 178.641 176.600 0.113 0.000 1.050 103 K CA 1.029 57.345 56.287 0.048 0.000 0.938 103 K CB -0.490 32.062 32.500 0.086 0.000 0.718 103 K HN 0.160 nan 8.250 nan 0.000 0.442 104 L N 1.011 122.311 121.223 0.128 0.000 2.093 104 L HA -0.067 4.272 4.340 -0.000 0.000 0.208 104 L C 2.175 179.184 176.870 0.232 0.000 1.085 104 L CA 1.512 56.472 54.840 0.201 0.000 0.755 104 L CB -0.567 41.595 42.059 0.173 0.000 0.904 104 L HN 0.089 nan 8.230 nan 0.000 0.435 105 A N -0.560 122.329 122.820 0.115 0.000 1.940 105 A HA -0.149 4.171 4.320 -0.000 0.000 0.219 105 A C 2.453 180.100 177.584 0.105 0.000 1.176 105 A CA 1.775 53.874 52.037 0.103 0.000 0.631 105 A CB -1.082 17.899 19.000 -0.031 0.000 0.814 105 A HN 0.537 nan 8.150 nan 0.000 0.446 106 A N -1.092 121.737 122.820 0.015 0.000 1.877 106 A HA -0.026 4.294 4.320 -0.000 0.000 0.216 106 A C 1.931 179.549 177.584 0.056 0.000 1.186 106 A CA 1.606 53.596 52.037 -0.077 0.000 0.620 106 A CB -0.751 17.980 19.000 -0.448 0.000 0.822 106 A HN 0.453 nan 8.150 nan 0.000 0.443 107 F N -1.779 118.233 119.950 0.103 0.000 2.186 107 F HA -0.103 4.424 4.527 0.000 0.000 0.299 107 F C 2.099 177.857 175.800 -0.069 0.000 1.090 107 F CA 1.220 59.228 58.000 0.014 0.000 1.307 107 F CB -0.679 38.254 39.000 -0.112 0.000 1.019 107 F HN 0.284 nan 8.300 nan 0.000 0.489 108 Y N -0.296 120.136 120.300 0.220 0.000 2.439 108 Y HA -0.125 4.425 4.550 -0.000 0.000 0.292 108 Y C 2.494 178.474 175.900 0.133 0.000 1.130 108 Y CA 0.994 59.183 58.100 0.149 0.000 1.254 108 Y CB -0.963 37.547 38.460 0.083 0.000 1.000 108 Y HN -0.014 nan 8.280 nan 0.000 0.554 109 V N -1.511 118.542 119.914 0.232 0.000 2.407 109 V HA -0.262 3.858 4.120 -0.000 0.000 0.248 109 V C 1.866 178.050 176.094 0.151 0.000 1.055 109 V CA 1.922 64.319 62.300 0.162 0.000 1.049 109 V CB -0.501 31.392 31.823 0.117 0.000 0.662 109 V HN 0.263 nan 8.190 nan 0.000 0.455 110 K N -0.414 120.064 120.400 0.129 0.000 2.186 110 K HA 0.045 4.365 4.320 -0.000 0.000 0.202 110 K C 2.063 178.716 176.600 0.089 0.000 1.052 110 K CA 1.135 57.460 56.287 0.064 0.000 0.965 110 K CB -0.008 32.484 32.500 -0.013 0.000 0.746 110 K HN 0.468 nan 8.250 nan 0.000 0.457 111 E N 0.172 120.450 120.200 0.129 0.000 2.447 111 E HA -0.024 4.326 4.350 -0.000 0.000 0.204 111 E C 0.069 176.771 176.600 0.171 0.000 0.977 111 E CA 0.106 56.563 56.400 0.095 0.000 0.950 111 E CB -0.076 29.615 29.700 -0.015 0.000 0.975 111 E HN 0.371 nan 8.360 nan 0.000 0.496 112 H N 1.977 121.171 119.070 0.207 0.000 3.034 112 H HA 0.065 4.621 4.556 0.000 0.000 0.324 112 H C -0.131 175.260 175.328 0.105 0.000 1.015 112 H CA 0.206 56.373 56.048 0.197 0.000 1.429 112 H CB 0.490 30.342 29.762 0.150 0.000 1.429 112 H HN -0.339 nan 8.280 nan 0.000 0.585 113 R N 4.432 124.626 120.500 -0.509 0.000 2.407 113 R HA 0.274 4.614 4.340 -0.000 0.000 0.303 113 R C -0.465 175.531 176.300 -0.508 0.000 0.981 113 R CA -0.704 55.155 56.100 -0.402 0.000 0.905 113 R CB 1.034 31.248 30.300 -0.143 0.000 1.099 113 R HN 0.829 nan 8.270 nan 0.000 0.459 114 D N 1.185 121.413 120.400 -0.285 0.000 2.549 114 D HA 0.261 4.901 4.640 -0.000 0.000 0.270 114 D C 0.106 176.400 176.300 -0.010 0.000 1.181 114 D CA -0.374 53.577 54.000 -0.082 0.000 1.070 114 D CB 1.361 42.188 40.800 0.046 0.000 1.154 114 D HN 0.478 nan 8.370 nan 0.000 0.602 115 E N -1.261 118.971 120.200 0.054 0.000 2.369 115 E HA 0.609 4.959 4.350 -0.000 0.000 0.270 115 E C -1.392 175.273 176.600 0.108 0.000 0.909 115 E CA -0.977 55.457 56.400 0.056 0.000 0.775 115 E CB 1.840 31.565 29.700 0.041 0.000 1.270 115 E HN 0.018 nan 8.360 nan 0.000 0.445 116 V N 2.320 122.284 119.914 0.084 0.000 2.555 116 V HA 0.420 4.540 4.120 -0.000 0.000 0.302 116 V C -0.231 175.906 176.094 0.071 0.000 1.038 116 V CA -0.720 61.643 62.300 0.106 0.000 0.887 116 V CB 1.335 33.198 31.823 0.067 0.000 0.991 116 V HN 0.631 nan 8.190 nan 0.000 0.434 117 I N 5.399 126.014 120.570 0.074 0.000 2.404 117 I HA 0.413 4.583 4.170 -0.000 0.000 0.293 117 I C -2.352 173.791 176.117 0.044 0.000 0.992 117 I CA -2.028 59.301 61.300 0.048 0.000 1.149 117 I CB 2.294 40.318 38.000 0.040 0.000 1.315 117 I HN 0.414 nan 8.210 nan 0.000 0.446 118 P HA 0.111 nan 4.420 nan 0.000 0.268 118 P C -0.729 176.586 177.300 0.026 0.000 1.205 118 P CA 0.004 63.120 63.100 0.027 0.000 0.771 118 P CB 0.738 32.450 31.700 0.019 0.000 0.858 119 S N 1.315 117.031 115.700 0.026 0.000 2.543 119 S HA 0.209 4.679 4.470 -0.000 0.000 0.273 119 S C -1.564 173.048 174.600 0.020 0.000 1.152 119 S CA -0.813 57.401 58.200 0.023 0.000 0.910 119 S CB 0.688 63.905 63.200 0.028 0.000 1.105 119 S HN 0.221 nan 8.310 nan 0.000 0.465 120 D N 3.404 123.814 120.400 0.016 0.000 2.371 120 D HA 0.200 4.840 4.640 -0.000 0.000 0.256 120 D C 0.075 176.385 176.300 0.015 0.000 1.193 120 D CA 0.857 54.865 54.000 0.014 0.000 0.881 120 D CB 0.470 41.276 40.800 0.011 0.000 1.143 120 D HN 0.641 nan 8.370 nan 0.000 0.473 121 D N 1.543 121.953 120.400 0.016 0.000 3.059 121 D HA -0.219 4.421 4.640 -0.000 0.000 0.220 121 D C -0.033 176.281 176.300 0.023 0.000 1.169 121 D CA 0.898 54.908 54.000 0.017 0.000 0.902 121 D CB -0.529 40.279 40.800 0.014 0.000 1.116 121 D HN 0.522 nan 8.370 nan 0.000 0.417 122 R N -0.338 120.180 120.500 0.028 0.000 2.673 122 R HA 0.591 4.931 4.340 -0.000 0.000 0.281 122 R C -0.739 175.594 176.300 0.055 0.000 0.991 122 R CA -0.977 55.146 56.100 0.039 0.000 0.896 122 R CB 1.963 32.283 30.300 0.033 0.000 1.201 122 R HN -0.042 nan 8.270 nan 0.000 0.457 123 L N 4.014 125.286 121.223 0.082 0.000 2.265 123 L HA 0.495 4.835 4.340 -0.000 0.000 0.289 123 L C -1.089 175.894 176.870 0.189 0.000 1.033 123 L CA 0.012 54.928 54.840 0.127 0.000 0.814 123 L CB 0.783 42.921 42.059 0.132 0.000 1.203 123 L HN 0.534 nan 8.230 nan 0.000 0.423 124 I N 6.829 127.499 120.570 0.167 0.000 2.362 124 I HA 0.445 4.615 4.170 -0.000 0.000 0.289 124 I C -0.728 175.518 176.117 0.215 0.000 0.994 124 I CA -0.564 60.809 61.300 0.122 0.000 1.158 124 I CB 0.908 38.938 38.000 0.051 0.000 1.315 124 I HN 0.603 nan 8.210 nan 0.000 0.451 125 F N 3.188 123.143 119.950 0.008 0.000 2.643 125 F HA 0.813 5.340 4.527 -0.000 0.000 0.314 125 F C -0.300 175.508 175.800 0.014 0.000 1.096 125 F CA -0.888 57.117 58.000 0.008 0.000 0.953 125 F CB 1.193 40.196 39.000 0.005 0.000 1.345 125 F HN 0.360 nan 8.300 nan 0.000 0.468 126 T N -0.366 114.248 114.554 0.101 0.000 2.945 126 T HA 0.716 5.066 4.350 -0.000 0.000 0.286 126 T C -0.934 173.829 174.700 0.105 0.000 1.025 126 T CA -0.878 61.228 62.100 0.010 0.000 1.039 126 T CB 2.048 70.946 68.868 0.051 0.000 1.068 126 T HN 1.087 nan 8.240 nan 0.000 0.497 127 R N 0.491 121.021 120.500 0.051 0.000 2.584 127 R HA 0.454 4.794 4.340 -0.000 0.000 0.276 127 R C -1.055 175.302 176.300 0.095 0.000 1.046 127 R CA -0.788 55.380 56.100 0.112 0.000 0.906 127 R CB 1.627 31.975 30.300 0.080 0.000 1.215 127 R HN 0.718 nan 8.270 nan 0.000 0.449 128 R N 2.601 123.184 120.500 0.140 0.000 2.368 128 R HA 0.331 4.671 4.340 -0.000 0.000 0.302 128 R C -0.663 175.662 176.300 0.042 0.000 1.002 128 R CA -0.577 55.569 56.100 0.078 0.000 0.929 128 R CB 1.784 32.114 30.300 0.050 0.000 1.073 128 R HN 0.620 nan 8.270 nan 0.000 0.464 129 E N 2.858 123.069 120.200 0.020 0.000 2.343 129 E HA 0.342 4.692 4.350 -0.000 0.000 0.270 129 E C -2.519 174.085 176.600 0.007 0.000 0.895 129 E CA -2.293 54.117 56.400 0.016 0.000 0.767 129 E CB 2.488 32.200 29.700 0.019 0.000 1.248 129 E HN 0.298 nan 8.360 nan 0.000 0.440 130 P HA -0.083 nan 4.420 nan 0.000 0.267 130 P C 1.118 178.427 177.300 0.015 0.000 1.200 130 P CA 0.077 63.184 63.100 0.012 0.000 0.772 130 P CB 0.647 32.360 31.700 0.022 0.000 0.855 131 V N 0.290 120.214 119.914 0.018 0.000 2.594 131 V HA 0.089 4.209 4.120 -0.000 0.000 0.253 131 V C 1.297 177.405 176.094 0.025 0.000 1.069 131 V CA 1.936 64.251 62.300 0.024 0.000 1.082 131 V CB -1.669 30.173 31.823 0.031 0.000 0.680 131 V HN 0.865 nan 8.190 nan 0.000 0.469 132 G N 0.442 109.260 108.800 0.029 0.000 2.039 132 G HA2 -0.045 3.914 3.960 -0.000 0.000 0.207 132 G HA3 -0.045 3.914 3.960 -0.000 0.000 0.207 132 G C -0.370 174.556 174.900 0.044 0.000 1.133 132 G CA -0.278 44.841 45.100 0.032 0.000 1.296 132 G HN 0.485 nan 8.290 nan 0.000 0.459 133 I N 2.108 122.704 120.570 0.043 0.000 2.315 133 I HA 0.500 4.670 4.170 -0.000 0.000 0.291 133 I C 0.078 176.228 176.117 0.055 0.000 1.006 133 I CA -0.787 60.544 61.300 0.053 0.000 1.265 133 I CB 1.693 39.722 38.000 0.049 0.000 1.387 133 I HN 0.163 nan 8.210 nan 0.000 0.475 134 V N 5.659 125.611 119.914 0.063 0.000 2.406 134 V HA 0.376 4.496 4.120 -0.000 0.000 0.272 134 V C 0.779 176.920 176.094 0.079 0.000 1.043 134 V CA -0.428 61.912 62.300 0.067 0.000 0.915 134 V CB 1.344 33.205 31.823 0.063 0.000 0.988 134 V HN 0.907 nan 8.190 nan 0.000 0.466 135 G N 3.948 112.798 108.800 0.083 0.000 2.356 135 G HA2 0.594 4.554 3.960 -0.000 0.000 0.312 135 G HA3 0.594 4.554 3.960 -0.000 0.000 0.312 135 G C -0.116 174.862 174.900 0.131 0.000 1.096 135 G CA -0.120 45.042 45.100 0.104 0.000 0.950 135 G HN 1.019 nan 8.290 nan 0.000 0.428 136 A N 3.381 126.296 122.820 0.158 0.000 2.271 136 A HA 0.767 5.087 4.320 -0.000 0.000 0.317 136 A C -0.248 177.510 177.584 0.290 0.000 1.245 136 A CA -0.560 51.570 52.037 0.155 0.000 0.857 136 A CB 0.586 19.599 19.000 0.023 0.000 1.175 136 A HN 0.668 nan 8.150 nan 0.000 0.512 137 I N 3.215 123.950 120.570 0.276 0.000 2.439 137 I HA 0.339 4.509 4.170 -0.000 0.000 0.283 137 I C 0.136 176.363 176.117 0.183 0.000 1.023 137 I CA -0.315 61.198 61.300 0.354 0.000 1.100 137 I CB 2.218 40.519 38.000 0.502 0.000 1.238 137 I HN 0.733 nan 8.210 nan 0.000 0.445 138 T N 3.729 118.404 114.554 0.202 0.000 2.918 138 T HA 0.692 5.042 4.350 -0.000 0.000 0.286 138 T C -2.729 171.997 174.700 0.043 0.000 1.026 138 T CA -2.119 60.038 62.100 0.095 0.000 1.031 138 T CB 2.222 71.226 68.868 0.227 0.000 1.046 138 T HN 0.221 nan 8.240 nan 0.000 0.479 139 P HA 0.313 nan 4.420 nan 0.000 0.283 139 P C 0.544 177.868 177.300 0.039 0.000 1.278 139 P CA -0.993 62.089 63.100 -0.029 0.000 0.834 139 P CB 0.724 32.341 31.700 -0.139 0.000 1.150 140 F N 0.644 120.645 119.950 0.085 0.000 2.456 140 F HA -0.014 4.513 4.527 0.000 0.000 0.298 140 F C 1.551 177.414 175.800 0.106 0.000 1.104 140 F CA 0.877 58.930 58.000 0.089 0.000 1.435 140 F CB -1.491 37.566 39.000 0.094 0.000 1.078 140 F HN 0.110 nan 8.300 nan 0.000 0.546 141 N N 0.902 119.267 118.700 -0.558 0.000 2.251 141 N HA -0.099 4.641 4.740 -0.000 0.000 0.181 141 N C 0.034 175.185 175.510 -0.599 0.000 1.019 141 N CA 0.968 53.769 53.050 -0.415 0.000 0.862 141 N CB -0.950 37.378 38.487 -0.265 0.000 0.992 141 N HN 0.407 nan 8.380 nan 0.000 0.429 142 F N 0.763 120.571 119.950 -0.236 0.000 2.523 142 F HA 0.448 4.975 4.527 0.000 0.000 0.322 142 F C -1.703 174.041 175.800 -0.092 0.000 1.361 142 F CA -1.883 56.005 58.000 -0.186 0.000 1.151 142 F CB 1.881 40.779 39.000 -0.169 0.000 1.391 142 F HN -0.060 nan 8.300 nan 0.000 0.566 143 P HA -0.142 nan 4.420 nan 0.000 0.223 143 P C 1.637 178.993 177.300 0.094 0.000 1.151 143 P CA 0.882 64.024 63.100 0.070 0.000 0.787 143 P CB 0.775 32.511 31.700 0.060 0.000 0.788 144 L N 0.399 121.666 121.223 0.073 0.000 2.121 144 L HA 0.127 4.467 4.340 -0.000 0.000 0.200 144 L C 2.119 179.047 176.870 0.097 0.000 1.077 144 L CA 1.906 56.797 54.840 0.086 0.000 0.766 144 L CB -1.738 40.354 42.059 0.055 0.000 0.931 144 L HN -0.184 nan 8.230 nan 0.000 0.452 145 N N -0.658 118.101 118.700 0.099 0.000 2.216 145 N HA -0.118 4.622 4.740 -0.000 0.000 0.183 145 N C 1.778 177.346 175.510 0.098 0.000 1.017 145 N CA 1.417 54.510 53.050 0.072 0.000 0.861 145 N CB -0.199 38.341 38.487 0.088 0.000 0.986 145 N HN 0.402 nan 8.380 nan 0.000 0.428 146 L N -0.540 120.756 121.223 0.121 0.000 2.217 146 L HA -0.014 4.326 4.340 -0.000 0.000 0.211 146 L C 2.130 179.033 176.870 0.055 0.000 1.107 146 L CA 0.566 55.464 54.840 0.096 0.000 0.783 146 L CB -0.281 41.809 42.059 0.052 0.000 0.919 146 L HN 0.114 nan 8.230 nan 0.000 0.442 147 S N 0.123 115.854 115.700 0.053 0.000 2.368 147 S HA -0.137 4.333 4.470 -0.000 0.000 0.224 147 S C 2.255 176.812 174.600 -0.072 0.000 1.029 147 S CA 1.155 59.351 58.200 -0.007 0.000 0.988 147 S CB -0.234 63.037 63.200 0.118 0.000 0.838 147 S HN 0.489 nan 8.310 nan 0.000 0.462 148 A N 1.584 124.359 122.820 -0.075 0.000 1.940 148 A HA -0.196 4.124 4.320 -0.000 0.000 0.219 148 A C 1.815 179.108 177.584 -0.487 0.000 1.176 148 A CA 1.481 53.281 52.037 -0.395 0.000 0.631 148 A CB -0.917 17.863 19.000 -0.367 0.000 0.814 148 A HN 0.540 nan 8.150 nan 0.000 0.446 149 H N -0.433 118.497 119.070 -0.232 0.000 2.521 149 H HA 0.002 4.558 4.556 -0.000 0.000 0.286 149 H C 1.639 176.881 175.328 -0.143 0.000 1.034 149 H CA 1.517 57.459 56.048 -0.177 0.000 1.278 149 H CB 0.196 29.890 29.762 -0.113 0.000 1.386 149 H HN 0.603 nan 8.280 nan 0.000 0.567 150 K N -0.422 119.950 120.400 -0.047 0.000 2.240 150 K HA 0.113 4.433 4.320 -0.000 0.000 0.202 150 K C 2.193 178.740 176.600 -0.088 0.000 1.053 150 K CA 0.172 56.427 56.287 -0.054 0.000 0.973 150 K CB 0.604 33.069 32.500 -0.058 0.000 0.924 150 K HN 0.048 nan 8.250 nan 0.000 0.477 151 I N 1.732 122.221 120.570 -0.134 0.000 2.202 151 I HA -0.238 3.932 4.170 -0.000 0.000 0.242 151 I C 2.567 178.622 176.117 -0.105 0.000 1.091 151 I CA 1.147 62.405 61.300 -0.070 0.000 1.368 151 I CB -0.350 37.643 38.000 -0.010 0.000 1.058 151 I HN 0.125 nan 8.210 nan 0.000 0.410 152 A N 1.636 124.246 122.820 -0.349 0.000 1.865 152 A HA -0.116 4.204 4.320 -0.000 0.000 0.217 152 A C 0.028 177.519 177.584 -0.155 0.000 1.191 152 A CA 1.825 53.637 52.037 -0.374 0.000 0.623 152 A CB -2.049 16.450 19.000 -0.835 0.000 0.826 152 A HN 0.283 nan 8.150 nan 0.000 0.444 153 P HA -0.066 nan 4.420 nan 0.000 0.219 153 P C 1.573 178.850 177.300 -0.039 0.000 1.150 153 P CA 1.774 64.832 63.100 -0.069 0.000 0.814 153 P CB -0.171 31.496 31.700 -0.055 0.000 0.787 154 A N 0.299 123.104 122.820 -0.025 0.000 1.877 154 A HA -0.163 4.157 4.320 -0.000 0.000 0.216 154 A C 2.335 179.932 177.584 0.023 0.000 1.186 154 A CA 1.504 53.547 52.037 0.009 0.000 0.620 154 A CB -1.605 17.416 19.000 0.035 0.000 0.822 154 A HN 0.106 nan 8.150 nan 0.000 0.443 155 I N -0.175 120.413 120.570 0.029 0.000 2.226 155 I HA -0.289 3.880 4.170 -0.000 0.000 0.245 155 I C 2.951 179.081 176.117 0.022 0.000 1.100 155 I CA 1.045 62.368 61.300 0.038 0.000 1.374 155 I CB -0.372 37.658 38.000 0.051 0.000 1.057 155 I HN 0.361 nan 8.210 nan 0.000 0.413 156 A N 0.565 123.390 122.820 0.009 0.000 1.978 156 A HA -0.218 4.102 4.320 -0.000 0.000 0.220 156 A C 2.190 179.771 177.584 -0.005 0.000 1.170 156 A CA 2.374 54.417 52.037 0.010 0.000 0.636 156 A CB -1.011 17.994 19.000 0.010 0.000 0.810 156 A HN 0.547 nan 8.150 nan 0.000 0.448 157 T N -4.736 109.807 114.554 -0.018 0.000 3.105 157 T HA 0.444 4.794 4.350 -0.000 0.000 0.253 157 T C 1.129 175.827 174.700 -0.003 0.000 1.047 157 T CA 0.892 62.972 62.100 -0.033 0.000 0.944 157 T CB 0.127 68.960 68.868 -0.057 0.000 1.016 157 T HN 1.701 nan 8.240 nan 0.000 0.544 158 G N 1.913 110.722 108.800 0.016 0.000 2.160 158 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.244 158 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.244 158 G C -0.244 174.680 174.900 0.040 0.000 1.022 158 G CA -0.432 44.686 45.100 0.031 0.000 0.741 158 G HN 0.590 nan 8.290 nan 0.000 0.508 159 N N -0.491 118.234 118.700 0.043 0.000 2.509 159 N HA 0.469 5.209 4.740 -0.000 0.000 0.287 159 N C 0.499 176.055 175.510 0.077 0.000 1.121 159 N CA -0.353 52.729 53.050 0.055 0.000 0.977 159 N CB 2.032 40.549 38.487 0.049 0.000 1.167 159 N HN 0.045 nan 8.380 nan 0.000 0.476 160 V N 2.293 122.257 119.914 0.085 0.000 2.732 160 V HA 0.322 4.442 4.120 -0.000 0.000 0.297 160 V C 0.504 176.659 176.094 0.101 0.000 1.060 160 V CA -0.252 62.110 62.300 0.103 0.000 1.038 160 V CB 0.766 32.656 31.823 0.112 0.000 1.003 160 V HN 0.452 nan 8.190 nan 0.000 0.481 161 I N 4.026 124.666 120.570 0.117 0.000 2.465 161 I HA 0.500 4.670 4.170 -0.000 0.000 0.291 161 I C -0.564 175.565 176.117 0.020 0.000 1.014 161 I CA -0.834 60.534 61.300 0.114 0.000 1.093 161 I CB 2.072 40.225 38.000 0.255 0.000 1.267 161 I HN 0.457 nan 8.210 nan 0.000 0.431 162 V N 2.493 122.430 119.914 0.037 0.000 2.409 162 V HA 0.533 4.653 4.120 -0.000 0.000 0.291 162 V C -0.686 175.470 176.094 0.103 0.000 1.020 162 V CA -0.386 61.920 62.300 0.009 0.000 0.848 162 V CB 1.282 33.120 31.823 0.025 0.000 0.990 162 V HN 0.871 nan 8.190 nan 0.000 0.430 163 H N 4.287 123.313 119.070 -0.072 0.000 2.727 163 H HA 0.515 5.071 4.556 0.000 0.000 0.330 163 H C -1.438 173.932 175.328 0.069 0.000 0.986 163 H CA -0.615 55.450 56.048 0.028 0.000 1.251 163 H CB 1.524 31.321 29.762 0.059 0.000 1.493 163 H HN 1.027 nan 8.280 nan 0.000 0.515 164 H N 7.235 126.357 119.070 0.088 0.000 2.541 164 H HA 0.345 4.901 4.556 -0.000 0.000 0.316 164 H C -2.751 172.554 175.328 -0.039 0.000 1.043 164 H CA -1.925 54.103 56.048 -0.034 0.000 1.232 164 H CB 1.327 31.120 29.762 0.052 0.000 1.406 164 H HN 0.440 nan 8.280 nan 0.000 0.469 165 P HA 0.108 nan 4.420 nan 0.000 0.285 165 P C -0.361 176.647 177.300 -0.485 0.000 1.269 165 P CA -0.750 62.103 63.100 -0.411 0.000 0.844 165 P CB 1.589 33.092 31.700 -0.329 0.000 1.094 166 S N 0.780 116.410 115.700 -0.117 0.000 2.546 166 S HA 0.013 4.483 4.470 -0.000 0.000 0.290 166 S C 1.322 175.913 174.600 -0.015 0.000 1.290 166 S CA -0.066 58.144 58.200 0.017 0.000 1.069 166 S CB -0.643 62.664 63.200 0.180 0.000 0.846 166 S HN 0.351 nan 8.310 nan 0.000 0.495 167 S N 4.625 120.337 115.700 0.020 0.000 2.507 167 S HA -0.035 4.435 4.470 -0.000 0.000 0.235 167 S C 1.596 176.211 174.600 0.025 0.000 0.988 167 S CA 0.732 58.944 58.200 0.020 0.000 0.944 167 S CB -0.072 63.162 63.200 0.057 0.000 0.762 167 S HN 0.738 nan 8.310 nan 0.000 0.526 168 K N 1.028 121.451 120.400 0.039 0.000 2.296 168 K HA 0.164 4.484 4.320 -0.000 0.000 0.200 168 K C 0.606 177.232 176.600 0.042 0.000 1.048 168 K CA 0.809 57.092 56.287 -0.006 0.000 0.966 168 K CB 0.137 32.555 32.500 -0.136 0.000 0.754 168 K HN 0.243 nan 8.250 nan 0.000 0.466 169 A N 1.607 124.486 122.820 0.099 0.000 3.474 169 A HA 0.208 4.527 4.320 -0.000 0.000 0.251 169 A C -2.325 175.296 177.584 0.062 0.000 1.062 169 A CA -0.744 51.352 52.037 0.098 0.000 0.945 169 A CB 0.520 19.621 19.000 0.169 0.000 1.296 169 A HN -0.079 nan 8.150 nan 0.000 0.592 170 P HA 0.004 nan 4.420 nan 0.000 0.235 170 P C 1.437 178.739 177.300 0.003 0.000 1.177 170 P CA 0.342 63.437 63.100 -0.008 0.000 0.785 170 P CB 0.218 31.897 31.700 -0.034 0.000 0.885 171 L N -0.492 120.740 121.223 0.015 0.000 2.046 171 L HA -0.103 4.237 4.340 -0.000 0.000 0.208 171 L C 2.660 179.540 176.870 0.017 0.000 1.077 171 L CA 1.096 55.944 54.840 0.013 0.000 0.747 171 L CB -1.109 40.959 42.059 0.015 0.000 0.896 171 L HN -0.112 nan 8.230 nan 0.000 0.432 172 V N -0.631 119.296 119.914 0.022 0.000 2.515 172 V HA -0.291 3.829 4.120 -0.000 0.000 0.250 172 V C 2.444 178.563 176.094 0.042 0.000 1.058 172 V CA 1.787 64.102 62.300 0.024 0.000 1.064 172 V CB -0.014 31.821 31.823 0.019 0.000 0.675 172 V HN 0.588 nan 8.190 nan 0.000 0.461 173 C N -0.299 119.033 119.300 0.054 0.000 2.450 173 C HA -0.014 4.446 4.460 -0.000 0.000 0.279 173 C C 2.400 177.434 174.990 0.075 0.000 1.335 173 C CA 0.721 59.792 59.018 0.089 0.000 1.749 173 C CB -0.973 26.803 27.740 0.060 0.000 1.963 173 C HN 0.576 nan 8.230 nan 0.000 0.501 174 I N 0.951 121.542 120.570 0.036 0.000 2.226 174 I HA -0.166 4.004 4.170 -0.000 0.000 0.245 174 I C 2.562 178.700 176.117 0.035 0.000 1.100 174 I CA 1.324 62.645 61.300 0.034 0.000 1.374 174 I CB -0.464 37.545 38.000 0.014 0.000 1.057 174 I HN 0.291 nan 8.210 nan 0.000 0.413 175 E N 0.465 120.679 120.200 0.022 0.000 2.077 175 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 175 E C 2.104 178.701 176.600 -0.005 0.000 0.989 175 E CA 1.092 57.495 56.400 0.005 0.000 0.800 175 E CB -0.480 29.219 29.700 -0.002 0.000 0.746 175 E HN 0.312 nan 8.360 nan 0.000 0.452 176 L N 0.893 122.122 121.223 0.011 0.000 2.083 176 L HA -0.066 4.274 4.340 -0.000 0.000 0.209 176 L C 2.153 179.000 176.870 -0.038 0.000 1.083 176 L CA 1.941 56.769 54.840 -0.021 0.000 0.752 176 L CB -0.759 41.322 42.059 0.037 0.000 0.899 176 L HN 0.047 nan 8.230 nan 0.000 0.433 177 A N -0.558 122.302 122.820 0.065 0.000 1.902 177 A HA -0.243 4.077 4.320 -0.000 0.000 0.217 177 A C 2.315 179.934 177.584 0.058 0.000 1.181 177 A CA 1.995 54.121 52.037 0.148 0.000 0.623 177 A CB -0.501 18.684 19.000 0.310 0.000 0.818 177 A HN 0.515 nan 8.150 nan 0.000 0.443 178 K N -0.504 119.913 120.400 0.027 0.000 2.026 178 K HA -0.083 4.237 4.320 -0.000 0.000 0.208 178 K C 1.820 178.396 176.600 -0.041 0.000 1.048 178 K CA 1.559 57.845 56.287 -0.000 0.000 0.929 178 K CB -0.412 32.086 32.500 -0.005 0.000 0.713 178 K HN 0.518 nan 8.250 nan 0.000 0.439 179 I N 1.108 121.633 120.570 -0.074 0.000 2.163 179 I HA -0.323 3.847 4.170 -0.000 0.000 0.243 179 I C 2.254 178.278 176.117 -0.155 0.000 1.085 179 I CA 1.407 62.633 61.300 -0.124 0.000 1.347 179 I CB -0.250 37.651 38.000 -0.165 0.000 1.044 179 I HN 0.131 nan 8.210 nan 0.000 0.408 180 I N 0.323 120.779 120.570 -0.190 0.000 2.179 180 I HA -0.318 3.852 4.170 -0.000 0.000 0.242 180 I C 2.627 178.684 176.117 -0.100 0.000 1.088 180 I CA 1.543 62.711 61.300 -0.219 0.000 1.357 180 I CB -0.465 37.281 38.000 -0.423 0.000 1.051 180 I HN 0.297 nan 8.210 nan 0.000 0.409 181 E N 1.259 121.435 120.200 -0.040 0.000 2.070 181 E HA -0.283 4.067 4.350 -0.000 0.000 0.197 181 E C 1.933 178.518 176.600 -0.025 0.000 1.004 181 E CA 1.659 58.057 56.400 -0.003 0.000 0.805 181 E CB 0.007 29.720 29.700 0.021 0.000 0.744 181 E HN 0.437 nan 8.360 nan 0.000 0.451 182 N N 0.513 119.188 118.700 -0.043 0.000 2.104 182 N HA -0.178 4.562 4.740 -0.000 0.000 0.190 182 N C 1.677 177.156 175.510 -0.051 0.000 1.024 182 N CA 1.510 54.529 53.050 -0.052 0.000 0.853 182 N CB -0.572 37.877 38.487 -0.063 0.000 1.008 182 N HN 0.297 nan 8.380 nan 0.000 0.424 183 A N 1.133 123.928 122.820 -0.041 0.000 1.898 183 A HA -0.027 4.293 4.320 -0.000 0.000 0.216 183 A C 2.417 180.055 177.584 0.089 0.000 1.181 183 A CA 0.853 52.905 52.037 0.026 0.000 0.620 183 A CB -0.693 18.299 19.000 -0.013 0.000 0.819 183 A HN 0.207 nan 8.150 nan 0.000 0.442 184 L N -0.727 120.516 121.223 0.034 0.000 2.046 184 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 184 L C 2.603 179.489 176.870 0.027 0.000 1.077 184 L CA 1.737 56.604 54.840 0.045 0.000 0.747 184 L CB -0.477 41.590 42.059 0.014 0.000 0.896 184 L HN 0.349 nan 8.230 nan 0.000 0.432 185 K N 0.257 120.650 120.400 -0.013 0.000 2.057 185 K HA -0.245 4.075 4.320 -0.000 0.000 0.207 185 K C 2.176 178.728 176.600 -0.081 0.000 1.049 185 K CA 1.483 57.748 56.287 -0.037 0.000 0.931 185 K CB -0.145 32.329 32.500 -0.044 0.000 0.714 185 K HN 0.158 nan 8.250 nan 0.000 0.440 186 K N 0.265 120.579 120.400 -0.143 0.000 2.103 186 K HA -0.173 4.147 4.320 -0.000 0.000 0.207 186 K C 0.877 177.176 176.600 -0.501 0.000 1.048 186 K CA 1.534 57.609 56.287 -0.352 0.000 0.930 186 K CB 0.019 32.226 32.500 -0.488 0.000 0.716 186 K HN 0.193 nan 8.250 nan 0.000 0.444 187 Y N 0.376 120.663 120.300 -0.023 0.000 2.607 187 Y HA 0.239 4.789 4.550 0.000 0.000 0.266 187 Y C -0.440 175.457 175.900 -0.006 0.000 1.178 187 Y CA -0.382 57.711 58.100 -0.012 0.000 1.226 187 Y CB -0.018 38.434 38.460 -0.013 0.000 1.144 187 Y HN 0.178 nan 8.280 nan 0.000 0.528 188 N N -0.449 118.286 118.700 0.057 0.000 2.758 188 N HA -0.153 4.587 4.740 -0.000 0.000 0.248 188 N C -1.427 174.115 175.510 0.054 0.000 1.076 188 N CA 0.213 53.288 53.050 0.042 0.000 0.696 188 N CB -1.266 37.246 38.487 0.040 0.000 0.979 188 N HN -0.005 nan 8.380 nan 0.000 0.550 189 V N 0.292 120.237 119.914 0.051 0.000 2.459 189 V HA 0.461 4.581 4.120 -0.000 0.000 0.295 189 V C -1.831 174.254 176.094 -0.015 0.000 1.029 189 V CA -1.631 60.689 62.300 0.034 0.000 0.874 189 V CB 1.683 33.533 31.823 0.045 0.000 0.985 189 V HN -0.074 nan 8.190 nan 0.000 0.438 190 P HA 0.134 nan 4.420 nan 0.000 0.265 190 P C 0.941 178.088 177.300 -0.255 0.000 1.193 190 P CA 0.084 63.085 63.100 -0.165 0.000 0.765 190 P CB 0.524 32.072 31.700 -0.252 0.000 0.823 191 L N 1.929 123.029 121.223 -0.205 0.000 2.362 191 L HA -0.077 4.263 4.340 -0.000 0.000 0.219 191 L C 2.341 179.091 176.870 -0.200 0.000 1.134 191 L CA 1.470 56.229 54.840 -0.135 0.000 0.807 191 L CB -0.978 41.044 42.059 -0.061 0.000 0.927 191 L HN 0.573 nan 8.230 nan 0.000 0.447 192 G N 0.094 108.598 108.800 -0.494 0.000 2.625 192 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.214 192 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.214 192 G C 1.589 176.321 174.900 -0.280 0.000 1.132 192 G CA 0.776 45.588 45.100 -0.480 0.000 0.782 192 G HN 0.379 nan 8.290 nan 0.000 0.538 193 V N -2.879 116.886 119.914 -0.249 0.000 2.809 193 V HA 0.209 4.329 4.120 -0.000 0.000 0.256 193 V C 0.772 176.930 176.094 0.107 0.000 1.080 193 V CA 0.463 62.756 62.300 -0.011 0.000 1.102 193 V CB -0.724 31.108 31.823 0.015 0.000 0.705 193 V HN 0.232 nan 8.190 nan 0.000 0.475 194 Y N 1.664 121.951 120.300 -0.022 0.000 2.361 194 Y HA 0.627 5.177 4.550 -0.000 0.000 0.337 194 Y C -0.848 175.073 175.900 0.035 0.000 0.965 194 Y CA -1.436 56.681 58.100 0.029 0.000 1.091 194 Y CB 1.529 40.012 38.460 0.038 0.000 1.182 194 Y HN 0.176 nan 8.280 nan 0.000 0.450 195 N N 7.114 125.365 118.700 -0.748 0.000 2.504 195 N HA 0.208 4.947 4.740 -0.000 0.000 0.280 195 N C -1.965 173.186 175.510 -0.597 0.000 1.052 195 N CA -0.633 52.124 53.050 -0.488 0.000 0.887 195 N CB 2.568 40.940 38.487 -0.192 0.000 1.323 195 N HN 0.595 nan 8.380 nan 0.000 0.509 196 L N 3.372 124.325 121.223 -0.449 0.000 2.278 196 L HA 0.384 4.724 4.340 -0.000 0.000 0.287 196 L C -0.827 175.961 176.870 -0.137 0.000 1.072 196 L CA -0.066 54.623 54.840 -0.251 0.000 0.819 196 L CB 0.236 42.256 42.059 -0.066 0.000 1.176 196 L HN 0.393 nan 8.230 nan 0.000 0.435 197 L N 5.652 126.813 121.223 -0.104 0.000 2.301 197 L HA 0.431 4.771 4.340 -0.000 0.000 0.278 197 L C 0.245 177.146 176.870 0.052 0.000 1.022 197 L CA -0.610 54.226 54.840 -0.008 0.000 0.854 197 L CB 1.056 43.136 42.059 0.035 0.000 1.226 197 L HN 0.639 nan 8.230 nan 0.000 0.429 198 T N -0.513 114.053 114.554 0.021 0.000 2.922 198 T HA 0.898 5.248 4.350 -0.000 0.000 0.285 198 T C 0.369 175.137 174.700 0.114 0.000 1.005 198 T CA -0.117 62.000 62.100 0.029 0.000 1.061 198 T CB 2.389 71.242 68.868 -0.025 0.000 1.007 198 T HN 0.851 nan 8.240 nan 0.000 0.502 199 G N -0.035 108.869 108.800 0.173 0.000 2.350 199 G HA2 0.503 4.463 3.960 -0.000 0.000 0.282 199 G HA3 0.503 4.463 3.960 -0.000 0.000 0.282 199 G C -0.678 174.345 174.900 0.205 0.000 1.314 199 G CA -0.498 44.688 45.100 0.144 0.000 0.915 199 G HN 1.222 nan 8.290 nan 0.000 0.499 200 A N -0.008 122.866 122.820 0.090 0.000 2.488 200 A HA 0.558 4.878 4.320 -0.000 0.000 0.249 200 A C 1.826 179.393 177.584 -0.027 0.000 1.083 200 A CA 1.448 53.519 52.037 0.056 0.000 0.768 200 A CB 0.342 19.352 19.000 0.017 0.000 1.017 200 A HN 2.358 nan 8.150 nan 0.000 0.496 201 G N 1.560 110.358 108.800 -0.003 0.000 2.469 201 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.219 201 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.219 201 G C 1.065 175.875 174.900 -0.150 0.000 1.150 201 G CA 1.074 46.087 45.100 -0.144 0.000 0.763 201 G HN 0.879 nan 8.290 nan 0.000 0.561 202 E N 0.653 120.810 120.200 -0.073 0.000 2.478 202 E HA 0.024 4.374 4.350 -0.000 0.000 0.198 202 E C 1.999 178.558 176.600 -0.069 0.000 1.046 202 E CA 0.536 56.897 56.400 -0.065 0.000 0.870 202 E CB -0.203 29.473 29.700 -0.039 0.000 0.818 202 E HN 0.405 nan 8.360 nan 0.000 0.527 203 V N 0.367 120.233 119.914 -0.080 0.000 2.735 203 V HA -0.055 4.065 4.120 -0.000 0.000 0.234 203 V C 2.340 178.377 176.094 -0.095 0.000 1.121 203 V CA 0.613 62.873 62.300 -0.067 0.000 1.160 203 V CB -0.012 31.788 31.823 -0.039 0.000 0.908 203 V HN 0.044 nan 8.190 nan 0.000 0.495 204 V N 1.178 121.007 119.914 -0.142 0.000 2.346 204 V HA -0.039 4.081 4.120 -0.000 0.000 0.244 204 V C 2.659 178.616 176.094 -0.228 0.000 1.037 204 V CA 2.212 64.422 62.300 -0.151 0.000 1.029 204 V CB -1.304 30.464 31.823 -0.091 0.000 0.663 204 V HN 0.596 nan 8.190 nan 0.000 0.454 205 G N -0.104 108.421 108.800 -0.458 0.000 2.446 205 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.217 205 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.217 205 G C 1.289 176.105 174.900 -0.140 0.000 1.168 205 G CA 1.321 46.231 45.100 -0.317 0.000 0.771 205 G HN 0.574 nan 8.290 nan 0.000 0.551 206 D N 0.075 120.393 120.400 -0.136 0.000 2.116 206 D HA -0.158 4.482 4.640 -0.000 0.000 0.193 206 D C 2.283 178.545 176.300 -0.063 0.000 0.998 206 D CA 1.543 55.488 54.000 -0.091 0.000 0.836 206 D CB -0.150 40.602 40.800 -0.080 0.000 0.951 206 D HN 0.311 nan 8.370 nan 0.000 0.449 207 E N 0.032 120.196 120.200 -0.059 0.000 2.077 207 E HA -0.126 4.224 4.350 -0.000 0.000 0.193 207 E C 2.087 178.676 176.600 -0.019 0.000 0.989 207 E CA 0.981 57.360 56.400 -0.034 0.000 0.800 207 E CB -0.381 29.302 29.700 -0.028 0.000 0.746 207 E HN 0.498 nan 8.360 nan 0.000 0.452 208 I N -0.490 120.071 120.570 -0.016 0.000 2.208 208 I HA -0.271 3.899 4.170 -0.000 0.000 0.245 208 I C 2.202 178.326 176.117 0.012 0.000 1.097 208 I CA 0.853 62.160 61.300 0.013 0.000 1.363 208 I CB -0.242 37.783 38.000 0.042 0.000 1.051 208 I HN 0.037 nan 8.210 nan 0.000 0.413 209 V N 0.008 119.918 119.914 -0.007 0.000 2.343 209 V HA -0.220 3.900 4.120 -0.000 0.000 0.247 209 V C 2.265 178.353 176.094 -0.010 0.000 1.051 209 V CA 1.535 63.826 62.300 -0.015 0.000 1.036 209 V CB -0.263 31.526 31.823 -0.056 0.000 0.654 209 V HN 0.253 nan 8.190 nan 0.000 0.451 210 V N -0.571 119.334 119.914 -0.015 0.000 2.725 210 V HA 0.030 4.150 4.120 -0.000 0.000 0.247 210 V C 1.196 177.291 176.094 0.001 0.000 1.058 210 V CA 0.495 62.789 62.300 -0.010 0.000 1.080 210 V CB -0.457 31.355 31.823 -0.019 0.000 0.713 210 V HN 0.576 nan 8.190 nan 0.000 0.465 211 N N 1.423 120.125 118.700 0.002 0.000 2.447 211 N HA -0.064 4.676 4.740 -0.000 0.000 0.263 211 N C 0.893 176.410 175.510 0.012 0.000 1.226 211 N CA 0.336 53.389 53.050 0.006 0.000 0.906 211 N CB 0.884 39.375 38.487 0.006 0.000 1.060 211 N HN 0.469 nan 8.380 nan 0.000 0.468 212 E N 2.707 122.912 120.200 0.009 0.000 2.478 212 E HA -0.110 4.240 4.350 -0.000 0.000 0.198 212 E C 0.759 177.359 176.600 0.001 0.000 1.046 212 E CA 0.692 57.097 56.400 0.008 0.000 0.870 212 E CB 0.320 30.021 29.700 0.001 0.000 0.818 212 E HN 0.590 nan 8.360 nan 0.000 0.527 213 K N 0.482 120.884 120.400 0.003 0.000 2.314 213 K HA 0.063 4.383 4.320 -0.000 0.000 0.198 213 K C 0.531 177.138 176.600 0.013 0.000 1.045 213 K CA 0.144 56.432 56.287 0.003 0.000 0.988 213 K CB 0.586 33.089 32.500 0.004 0.000 0.783 213 K HN -0.091 nan 8.250 nan 0.000 0.484 214 V N 2.660 122.587 119.914 0.021 0.000 2.555 214 V HA -0.008 4.112 4.120 -0.000 0.000 0.286 214 V C 0.596 176.711 176.094 0.036 0.000 1.044 214 V CA 0.143 62.463 62.300 0.033 0.000 1.026 214 V CB 1.153 32.999 31.823 0.038 0.000 0.981 214 V HN 0.265 nan 8.190 nan 0.000 0.480 215 N N 2.827 121.551 118.700 0.040 0.000 2.388 215 N HA 0.240 4.980 4.740 -0.000 0.000 0.176 215 N C 0.202 175.749 175.510 0.061 0.000 1.062 215 N CA 0.245 53.322 53.050 0.044 0.000 0.895 215 N CB 0.427 38.934 38.487 0.033 0.000 1.018 215 N HN 0.633 nan 8.380 nan 0.000 0.456 216 M N 0.733 120.369 119.600 0.059 0.000 2.413 216 M HA 0.320 4.800 4.480 -0.000 0.000 0.287 216 M C -2.230 174.110 176.300 0.067 0.000 1.186 216 M CA -0.539 54.799 55.300 0.063 0.000 0.927 216 M CB 1.796 34.430 32.600 0.057 0.000 1.715 216 M HN -0.251 nan 8.290 nan 0.000 0.478 217 I N 2.792 123.404 120.570 0.070 0.000 2.354 217 I HA 0.364 4.534 4.170 -0.000 0.000 0.292 217 I C -0.149 176.031 176.117 0.105 0.000 0.989 217 I CA -0.261 61.092 61.300 0.088 0.000 1.188 217 I CB 1.371 39.415 38.000 0.073 0.000 1.342 217 I HN 0.728 nan 8.210 nan 0.000 0.457 218 S N 7.567 123.342 115.700 0.125 0.000 2.640 218 S HA 0.586 5.055 4.470 -0.000 0.000 0.320 218 S C -1.111 173.601 174.600 0.186 0.000 1.097 218 S CA -0.425 57.850 58.200 0.124 0.000 1.092 218 S CB 0.334 63.578 63.200 0.075 0.000 0.988 218 S HN 0.367 nan 8.310 nan 0.000 0.470 219 F N 4.056 124.027 119.950 0.036 0.000 2.507 219 F HA 0.670 5.197 4.527 -0.000 0.000 0.325 219 F C -0.510 175.309 175.800 0.033 0.000 1.116 219 F CA -0.179 57.848 58.000 0.045 0.000 0.930 219 F CB 2.048 41.070 39.000 0.037 0.000 1.146 219 F HN 0.404 nan 8.300 nan 0.000 0.447 220 T N 4.731 118.821 114.554 -0.774 0.000 2.812 220 T HA 0.808 5.158 4.350 -0.000 0.000 0.282 220 T C -0.107 173.950 174.700 -1.072 0.000 0.990 220 T CA -0.169 61.527 62.100 -0.673 0.000 0.960 220 T CB 1.210 69.905 68.868 -0.289 0.000 0.948 220 T HN 1.136 nan 8.240 nan 0.000 0.438 221 G N 1.832 110.189 108.800 -0.739 0.000 2.455 221 G HA2 0.387 4.347 3.960 -0.000 0.000 0.223 221 G HA3 0.387 4.347 3.960 -0.000 0.000 0.223 221 G C -0.546 174.320 174.900 -0.056 0.000 1.226 221 G CA -0.232 44.613 45.100 -0.425 0.000 0.948 221 G HN 0.973 nan 8.290 nan 0.000 0.478 222 S N 0.125 115.881 115.700 0.094 0.000 2.564 222 S HA 0.460 4.930 4.470 -0.000 0.000 0.278 222 S C 1.484 176.169 174.600 0.140 0.000 1.333 222 S CA 0.949 59.161 58.200 0.020 0.000 1.048 222 S CB 1.442 64.617 63.200 -0.041 0.000 0.900 222 S HN 1.120 nan 8.310 nan 0.000 0.505 223 S N 2.644 118.391 115.700 0.078 0.000 2.383 223 S HA -0.155 4.315 4.470 -0.000 0.000 0.229 223 S C 1.789 176.455 174.600 0.109 0.000 1.030 223 S CA 1.538 59.822 58.200 0.140 0.000 1.002 223 S CB -0.501 62.851 63.200 0.253 0.000 0.829 223 S HN 0.883 nan 8.310 nan 0.000 0.467 224 K N 1.248 121.694 120.400 0.077 0.000 2.009 224 K HA -0.123 4.197 4.320 -0.000 0.000 0.210 224 K C 1.935 178.525 176.600 -0.017 0.000 1.049 224 K CA 1.650 57.955 56.287 0.031 0.000 0.929 224 K CB -0.345 32.163 32.500 0.013 0.000 0.714 224 K HN 0.192 nan 8.250 nan 0.000 0.440 225 V N 0.996 120.894 119.914 -0.026 0.000 2.343 225 V HA -0.189 3.931 4.120 -0.000 0.000 0.247 225 V C 2.487 178.403 176.094 -0.298 0.000 1.051 225 V CA 2.118 64.325 62.300 -0.156 0.000 1.036 225 V CB -1.038 30.706 31.823 -0.132 0.000 0.654 225 V HN 0.665 nan 8.190 nan 0.000 0.451 226 G N -0.324 108.383 108.800 -0.155 0.000 2.446 226 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.217 226 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.217 226 G C 1.508 176.354 174.900 -0.090 0.000 1.168 226 G CA 1.123 46.157 45.100 -0.111 0.000 0.771 226 G HN 0.596 nan 8.290 nan 0.000 0.551 227 E N 0.104 120.279 120.200 -0.042 0.000 2.085 227 E HA -0.084 4.266 4.350 -0.000 0.000 0.194 227 E C 2.484 179.043 176.600 -0.067 0.000 0.994 227 E CA 0.789 57.166 56.400 -0.038 0.000 0.801 227 E CB -0.307 29.384 29.700 -0.015 0.000 0.743 227 E HN 0.457 nan 8.360 nan 0.000 0.453 228 L N 0.459 121.628 121.223 -0.091 0.000 2.083 228 L HA -0.181 4.159 4.340 -0.000 0.000 0.209 228 L C 2.506 179.306 176.870 -0.117 0.000 1.083 228 L CA 0.973 55.754 54.840 -0.098 0.000 0.752 228 L CB -0.364 41.630 42.059 -0.108 0.000 0.899 228 L HN 0.287 nan 8.230 nan 0.000 0.433 229 I N -0.134 120.335 120.570 -0.169 0.000 2.208 229 I HA -0.309 3.861 4.170 -0.000 0.000 0.245 229 I C 2.710 178.771 176.117 -0.094 0.000 1.097 229 I CA 1.935 63.137 61.300 -0.163 0.000 1.363 229 I CB -0.661 37.191 38.000 -0.247 0.000 1.051 229 I HN 0.454 nan 8.210 nan 0.000 0.413 230 T N -1.325 113.183 114.554 -0.077 0.000 2.881 230 T HA -0.181 4.169 4.350 -0.000 0.000 0.270 230 T C 1.684 176.355 174.700 -0.050 0.000 1.068 230 T CA 1.099 63.167 62.100 -0.053 0.000 1.131 230 T CB -0.285 68.557 68.868 -0.044 0.000 0.871 230 T HN 0.370 nan 8.240 nan 0.000 0.479 231 K N 0.500 120.867 120.400 -0.053 0.000 2.314 231 K HA 0.192 4.512 4.320 -0.000 0.000 0.198 231 K C 2.045 178.621 176.600 -0.041 0.000 1.045 231 K CA 0.526 56.786 56.287 -0.045 0.000 0.988 231 K CB 0.205 32.678 32.500 -0.044 0.000 0.783 231 K HN 0.320 nan 8.250 nan 0.000 0.484 232 K N -0.387 119.984 120.400 -0.047 0.000 2.412 232 K HA 0.214 4.534 4.320 -0.000 0.000 0.202 232 K C 1.654 178.237 176.600 -0.028 0.000 1.102 232 K CA 0.165 56.429 56.287 -0.039 0.000 1.027 232 K CB 0.846 33.315 32.500 -0.052 0.000 0.931 232 K HN -0.011 nan 8.250 nan 0.000 0.557 233 A N 1.598 124.401 122.820 -0.028 0.000 1.968 233 A HA 0.170 4.490 4.320 -0.000 0.000 0.217 233 A C 1.295 178.890 177.584 0.018 0.000 1.169 233 A CA 1.493 53.525 52.037 -0.009 0.000 0.638 233 A CB -0.695 18.298 19.000 -0.011 0.000 0.812 233 A HN 0.385 nan 8.150 nan 0.000 0.446 234 G N -1.267 107.541 108.800 0.013 0.000 2.528 234 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.262 234 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.262 234 G C -0.017 174.933 174.900 0.082 0.000 1.200 234 G CA 0.128 45.254 45.100 0.044 0.000 0.951 234 G HN 0.854 nan 8.290 nan 0.000 0.566 235 F N 3.705 123.650 119.950 -0.008 0.000 2.652 235 F HA 0.592 5.119 4.527 -0.000 0.000 0.352 235 F C 0.824 176.623 175.800 -0.002 0.000 1.259 235 F CA -0.123 57.874 58.000 -0.005 0.000 1.249 235 F CB -0.634 38.363 39.000 -0.005 0.000 1.628 235 F HN 0.376 nan 8.300 nan 0.000 0.654 236 K N 2.703 123.251 120.400 0.247 0.000 2.477 236 K HA 0.352 4.672 4.320 -0.000 0.000 0.255 236 K C -0.545 176.124 176.600 0.114 0.000 0.952 236 K CA -1.173 55.217 56.287 0.172 0.000 0.826 236 K CB 2.643 35.202 32.500 0.098 0.000 1.331 236 K HN 0.147 nan 8.250 nan 0.000 0.437 237 K N 1.719 122.180 120.400 0.101 0.000 2.326 237 K HA 0.309 4.629 4.320 -0.000 0.000 0.275 237 K C -0.369 176.261 176.600 0.050 0.000 1.018 237 K CA 0.168 56.494 56.287 0.064 0.000 0.962 237 K CB 0.429 32.966 32.500 0.061 0.000 0.953 237 K HN 0.389 nan 8.250 nan 0.000 0.475 238 I N 1.849 122.440 120.570 0.035 0.000 2.499 238 I HA 0.321 4.491 4.170 -0.000 0.000 0.288 238 I C -0.753 175.387 176.117 0.038 0.000 1.048 238 I CA -0.735 60.587 61.300 0.036 0.000 1.062 238 I CB 2.071 40.082 38.000 0.018 0.000 1.238 238 I HN 0.565 nan 8.210 nan 0.000 0.426 239 A N 7.851 130.704 122.820 0.056 0.000 2.343 239 A HA 0.923 5.243 4.320 -0.000 0.000 0.316 239 A C -1.053 176.582 177.584 0.084 0.000 1.104 239 A CA -0.445 51.623 52.037 0.051 0.000 0.768 239 A CB 1.104 20.131 19.000 0.044 0.000 1.213 239 A HN 0.685 nan 8.150 nan 0.000 0.456 240 L N 1.577 122.840 121.223 0.067 0.000 2.410 240 L HA 0.565 4.905 4.340 -0.000 0.000 0.270 240 L C -0.263 176.626 176.870 0.032 0.000 0.983 240 L CA -0.325 54.583 54.840 0.114 0.000 0.822 240 L CB 2.287 44.422 42.059 0.127 0.000 1.285 240 L HN 0.880 nan 8.230 nan 0.000 0.409 241 E N 4.141 124.347 120.200 0.009 0.000 2.207 241 E HA 0.567 4.917 4.350 -0.000 0.000 0.250 241 E C -1.189 175.374 176.600 -0.061 0.000 0.890 241 E CA -0.318 56.035 56.400 -0.077 0.000 0.749 241 E CB 1.022 30.671 29.700 -0.084 0.000 1.193 241 E HN 0.516 nan 8.360 nan 0.000 0.423 242 L N 1.890 123.091 121.223 -0.036 0.000 2.755 242 L HA 0.770 5.110 4.340 -0.000 0.000 0.243 242 L C 0.977 177.831 176.870 -0.026 0.000 1.579 242 L CA -0.933 53.910 54.840 0.005 0.000 1.669 242 L CB 0.548 42.654 42.059 0.077 0.000 2.294 242 L HN 0.502 nan 8.230 nan 0.000 0.588 243 G N -1.940 106.832 108.800 -0.047 0.000 3.107 243 G HA2 0.746 4.706 3.960 -0.000 0.000 0.232 243 G HA3 0.746 4.706 3.960 -0.000 0.000 0.232 243 G C -1.028 173.750 174.900 -0.203 0.000 1.339 243 G CA -0.284 44.775 45.100 -0.068 0.000 1.033 243 G HN 0.869 nan 8.290 nan 0.000 0.567 244 G N -2.777 105.855 108.800 -0.281 0.000 2.349 244 G HA2 0.479 4.439 3.960 -0.000 0.000 0.294 244 G HA3 0.479 4.439 3.960 -0.000 0.000 0.294 244 G C -1.882 172.927 174.900 -0.152 0.000 1.380 244 G CA -0.244 44.602 45.100 -0.423 0.000 0.811 244 G HN 1.081 nan 8.290 nan 0.000 0.519 245 V N 2.236 122.196 119.914 0.077 0.000 2.240 245 V HA 0.304 4.424 4.120 -0.000 0.000 0.265 245 V C -0.425 175.798 176.094 0.215 0.000 1.073 245 V CA -1.260 61.144 62.300 0.173 0.000 0.857 245 V CB 0.524 32.498 31.823 0.251 0.000 1.114 245 V HN 0.515 nan 8.190 nan 0.000 0.469 246 N N 6.741 125.530 118.700 0.148 0.000 2.405 246 N HA 0.241 4.981 4.740 -0.000 0.000 0.260 246 N C -2.539 172.981 175.510 0.017 0.000 1.152 246 N CA -1.032 52.081 53.050 0.105 0.000 0.948 246 N CB 1.611 40.150 38.487 0.088 0.000 1.111 246 N HN 0.358 nan 8.380 nan 0.000 0.485 247 P HA 0.185 nan 4.420 nan 0.000 0.285 247 P C -0.780 176.451 177.300 -0.115 0.000 1.259 247 P CA -0.334 62.731 63.100 -0.057 0.000 0.794 247 P CB 1.247 32.934 31.700 -0.022 0.000 0.940 248 N N 3.569 122.234 118.700 -0.060 0.000 2.442 248 N HA 0.374 5.114 4.740 -0.000 0.000 0.274 248 N C -0.510 174.971 175.510 -0.048 0.000 1.002 248 N CA -0.547 52.489 53.050 -0.023 0.000 0.910 248 N CB 1.592 40.106 38.487 0.045 0.000 1.244 248 N HN 0.353 nan 8.380 nan 0.000 0.492 249 I N 2.115 122.657 120.570 -0.045 0.000 2.377 249 I HA 0.285 4.455 4.170 -0.000 0.000 0.293 249 I C -0.207 175.855 176.117 -0.092 0.000 0.987 249 I CA -0.870 60.359 61.300 -0.118 0.000 1.185 249 I CB 1.835 39.721 38.000 -0.190 0.000 1.341 249 I HN 0.062 nan 8.210 nan 0.000 0.455 250 V N 7.330 127.115 119.914 -0.215 0.000 2.326 250 V HA 0.360 4.479 4.120 -0.000 0.000 0.281 250 V C 0.301 176.267 176.094 -0.214 0.000 1.015 250 V CA -0.570 61.586 62.300 -0.240 0.000 0.823 250 V CB 1.073 32.564 31.823 -0.554 0.000 1.009 250 V HN 0.514 nan 8.190 nan 0.000 0.436 251 L N 4.311 125.434 121.223 -0.166 0.000 2.466 251 L HA 0.317 4.657 4.340 -0.000 0.000 0.257 251 L C 1.821 178.636 176.870 -0.091 0.000 1.189 251 L CA -0.480 54.273 54.840 -0.144 0.000 0.813 251 L CB 0.808 42.767 42.059 -0.166 0.000 1.118 251 L HN 0.747 nan 8.230 nan 0.000 0.471 252 K N 0.075 120.439 120.400 -0.061 0.000 2.280 252 K HA -0.142 4.178 4.320 -0.000 0.000 0.202 252 K C 0.788 177.375 176.600 -0.021 0.000 1.047 252 K CA 1.464 57.730 56.287 -0.036 0.000 0.942 252 K CB -0.115 32.373 32.500 -0.019 0.000 0.739 252 K HN 0.720 nan 8.250 nan 0.000 0.457 253 D N 0.940 121.327 120.400 -0.022 0.000 2.349 253 D HA 0.078 4.718 4.640 -0.000 0.000 0.214 253 D C 0.211 176.510 176.300 -0.002 0.000 1.063 253 D CA -0.260 53.735 54.000 -0.009 0.000 0.847 253 D CB 0.141 40.936 40.800 -0.008 0.000 0.933 253 D HN 0.274 nan 8.370 nan 0.000 0.513 254 A N 0.908 123.726 122.820 -0.004 0.000 2.483 254 A HA 0.052 4.372 4.320 -0.000 0.000 0.238 254 A C 0.352 177.956 177.584 0.033 0.000 1.070 254 A CA -0.200 51.853 52.037 0.027 0.000 0.770 254 A CB 0.188 19.207 19.000 0.032 0.000 1.008 254 A HN 0.153 nan 8.150 nan 0.000 0.497 255 D N 2.196 122.628 120.400 0.053 0.000 2.349 255 D HA 0.068 4.708 4.640 -0.000 0.000 0.266 255 D C 1.028 177.354 176.300 0.044 0.000 1.293 255 D CA 0.180 54.208 54.000 0.048 0.000 0.926 255 D CB 0.264 41.098 40.800 0.056 0.000 1.090 255 D HN 0.482 nan 8.370 nan 0.000 0.502 256 L N 3.906 125.155 121.223 0.042 0.000 2.056 256 L HA -0.130 4.210 4.340 -0.000 0.000 0.207 256 L C 2.346 179.244 176.870 0.045 0.000 1.078 256 L CA 0.552 55.429 54.840 0.061 0.000 0.749 256 L CB -0.421 41.688 42.059 0.083 0.000 0.901 256 L HN 0.533 nan 8.230 nan 0.000 0.433 257 N N 0.662 119.381 118.700 0.032 0.000 2.104 257 N HA -0.213 4.527 4.740 -0.000 0.000 0.190 257 N C 1.750 177.278 175.510 0.030 0.000 1.024 257 N CA 1.369 54.434 53.050 0.024 0.000 0.853 257 N CB 0.157 38.658 38.487 0.022 0.000 1.008 257 N HN 0.359 nan 8.380 nan 0.000 0.424 258 K N 0.385 120.809 120.400 0.041 0.000 2.103 258 K HA -0.005 4.315 4.320 -0.000 0.000 0.204 258 K C 2.141 178.769 176.600 0.046 0.000 1.052 258 K CA 0.941 57.266 56.287 0.064 0.000 0.945 258 K CB -0.089 32.464 32.500 0.088 0.000 0.722 258 K HN 0.176 nan 8.250 nan 0.000 0.443 259 A N 1.281 124.067 122.820 -0.055 0.000 1.902 259 A HA -0.116 4.204 4.320 -0.000 0.000 0.217 259 A C 2.405 179.850 177.584 -0.232 0.000 1.181 259 A CA 1.312 53.077 52.037 -0.454 0.000 0.623 259 A CB -0.674 17.965 19.000 -0.602 0.000 0.818 259 A HN 0.045 nan 8.150 nan 0.000 0.443 260 V N 1.117 121.024 119.914 -0.012 0.000 2.255 260 V HA -0.297 3.823 4.120 -0.000 0.000 0.247 260 V C 2.367 178.531 176.094 0.117 0.000 1.051 260 V CA 2.245 64.583 62.300 0.063 0.000 1.018 260 V CB -1.011 30.805 31.823 -0.012 0.000 0.641 260 V HN 0.568 nan 8.190 nan 0.000 0.445 261 N N 0.648 119.394 118.700 0.076 0.000 2.061 261 N HA -0.176 4.564 4.740 -0.000 0.000 0.193 261 N C 1.885 177.471 175.510 0.128 0.000 1.030 261 N CA 1.867 54.974 53.050 0.095 0.000 0.856 261 N CB -0.670 37.862 38.487 0.074 0.000 1.023 261 N HN 0.506 nan 8.380 nan 0.000 0.424 262 A N 1.030 123.928 122.820 0.130 0.000 1.902 262 A HA -0.058 4.262 4.320 -0.000 0.000 0.217 262 A C 2.390 180.089 177.584 0.192 0.000 1.181 262 A CA 1.034 53.187 52.037 0.193 0.000 0.623 262 A CB -0.682 18.526 19.000 0.346 0.000 0.818 262 A HN 0.235 nan 8.150 nan 0.000 0.443 263 L N -0.408 120.899 121.223 0.140 0.000 2.240 263 L HA -0.070 4.270 4.340 -0.000 0.000 0.211 263 L C 2.276 179.343 176.870 0.329 0.000 1.106 263 L CA 0.160 55.100 54.840 0.167 0.000 0.793 263 L CB -0.307 41.757 42.059 0.008 0.000 0.927 263 L HN 0.298 nan 8.230 nan 0.000 0.446 264 I N 0.513 121.316 120.570 0.388 0.000 2.163 264 I HA -0.309 3.861 4.170 -0.000 0.000 0.243 264 I C 2.437 178.702 176.117 0.246 0.000 1.085 264 I CA 1.715 63.217 61.300 0.335 0.000 1.347 264 I CB -0.789 37.343 38.000 0.220 0.000 1.044 264 I HN 0.294 nan 8.210 nan 0.000 0.408 265 K N 0.459 120.973 120.400 0.190 0.000 2.009 265 K HA -0.138 4.181 4.320 -0.000 0.000 0.210 265 K C 2.142 178.812 176.600 0.117 0.000 1.049 265 K CA 1.607 57.989 56.287 0.159 0.000 0.929 265 K CB -0.641 31.947 32.500 0.147 0.000 0.714 265 K HN 0.425 nan 8.250 nan 0.000 0.440 266 G N 0.253 109.115 108.800 0.104 0.000 2.443 266 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.219 266 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.219 266 G C 1.465 176.344 174.900 -0.036 0.000 1.131 266 G CA 0.764 45.904 45.100 0.066 0.000 0.775 266 G HN 0.171 nan 8.290 nan 0.000 0.547 267 S N 0.044 115.645 115.700 -0.164 0.000 2.377 267 S HA 0.100 4.570 4.470 -0.000 0.000 0.223 267 S C 1.454 175.698 174.600 -0.594 0.000 1.030 267 S CA 0.673 58.554 58.200 -0.533 0.000 0.970 267 S CB -0.162 62.432 63.200 -1.011 0.000 0.830 267 S HN 0.348 nan 8.310 nan 0.000 0.473 268 F N 0.342 120.355 119.950 0.104 0.000 2.728 268 F HA 0.441 4.968 4.527 -0.000 0.000 0.314 268 F C 0.455 176.294 175.800 0.065 0.000 1.094 268 F CA -1.093 56.946 58.000 0.065 0.000 1.217 268 F CB 0.002 39.025 39.000 0.038 0.000 1.056 268 F HN 0.005 nan 8.300 nan 0.000 0.577 269 I N 1.435 122.126 120.570 0.203 0.000 2.775 269 I HA -0.221 3.949 4.170 -0.000 0.000 0.290 269 I C 0.966 177.217 176.117 0.223 0.000 1.203 269 I CA 0.371 61.788 61.300 0.195 0.000 1.433 269 I CB -0.679 37.426 38.000 0.175 0.000 1.354 269 I HN 0.355 nan 8.210 nan 0.000 0.579 270 Y N 5.968 126.304 120.300 0.059 0.000 3.152 270 Y HA -0.326 4.224 4.550 -0.000 0.000 0.212 270 Y C 1.196 177.120 175.900 0.041 0.000 1.198 270 Y CA 0.745 58.850 58.100 0.008 0.000 1.220 270 Y CB -1.315 37.096 38.460 -0.081 0.000 1.326 270 Y HN 0.806 nan 8.280 nan 0.000 0.562 271 A N -0.775 122.049 122.820 0.007 0.000 2.799 271 A HA 0.021 4.341 4.320 -0.000 0.000 0.287 271 A C 2.574 180.153 177.584 -0.008 0.000 1.484 271 A CA 1.915 53.956 52.037 0.006 0.000 0.813 271 A CB -1.894 17.060 19.000 -0.077 0.000 1.009 271 A HN 2.585 nan 8.150 nan 0.000 0.545 272 G N -2.421 106.374 108.800 -0.009 0.000 2.162 272 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.260 272 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.260 272 G C 0.134 174.855 174.900 -0.297 0.000 0.976 272 G CA 0.822 45.872 45.100 -0.083 0.000 0.655 272 G HN 1.367 nan 8.290 nan 0.000 0.533 273 Q N 0.163 119.743 119.800 -0.367 0.000 2.894 273 Q HA 0.467 4.807 4.340 -0.000 0.000 0.358 273 Q C -0.153 175.404 176.000 -0.738 0.000 1.155 273 Q CA -0.060 55.297 55.803 -0.742 0.000 0.960 273 Q CB 0.918 29.489 28.738 -0.279 0.000 1.428 273 Q HN 0.368 nan 8.270 nan 0.000 0.437 274 V N -0.431 119.036 119.914 -0.745 0.000 2.709 274 V HA 0.059 4.179 4.120 -0.000 0.000 0.308 274 V C 1.205 177.160 176.094 -0.232 0.000 1.062 274 V CA -0.979 61.176 62.300 -0.243 0.000 0.901 274 V CB 1.403 33.233 31.823 0.011 0.000 1.003 274 V HN 0.674 nan 8.190 nan 0.000 0.425 275 C N 2.041 121.385 119.300 0.073 0.000 2.410 275 C HA -0.078 4.382 4.460 -0.000 0.000 0.281 275 C C 1.705 176.738 174.990 0.071 0.000 1.318 275 C CA 1.029 60.168 59.018 0.200 0.000 1.776 275 C CB -1.353 26.480 27.740 0.156 0.000 1.942 275 C HN 0.858 nan 8.230 nan 0.000 0.508 276 I N -0.416 120.151 120.570 -0.005 0.000 3.891 276 I HA 0.255 4.425 4.170 -0.000 0.000 0.331 276 I C 0.445 176.570 176.117 0.013 0.000 1.406 276 I CA -0.277 61.018 61.300 -0.008 0.000 1.139 276 I CB -0.557 37.390 38.000 -0.089 0.000 1.056 276 I HN 0.022 nan 8.210 nan 0.000 0.399 277 S N 1.602 117.289 115.700 -0.022 0.000 2.573 277 S HA 0.168 4.638 4.470 -0.000 0.000 0.277 277 S C 0.525 175.126 174.600 0.002 0.000 1.346 277 S CA -0.456 57.728 58.200 -0.028 0.000 1.034 277 S CB 1.523 64.666 63.200 -0.094 0.000 0.879 277 S HN 0.211 nan 8.310 nan 0.000 0.528 278 V N 3.034 122.943 119.914 -0.010 0.000 2.509 278 V HA 0.101 4.221 4.120 -0.000 0.000 0.297 278 V C 1.456 177.553 176.094 0.004 0.000 1.014 278 V CA 1.030 63.327 62.300 -0.005 0.000 1.127 278 V CB 0.332 32.135 31.823 -0.033 0.000 0.925 278 V HN 1.143 nan 8.190 nan 0.000 0.480 279 G N 4.828 113.649 108.800 0.035 0.000 2.709 279 G HA2 0.325 4.285 3.960 -0.000 0.000 0.208 279 G HA3 0.325 4.285 3.960 -0.000 0.000 0.208 279 G C 0.278 175.215 174.900 0.062 0.000 1.129 279 G CA 0.286 45.425 45.100 0.065 0.000 0.793 279 G HN 0.692 nan 8.290 nan 0.000 0.524 280 M N -0.803 118.820 119.600 0.039 0.000 2.471 280 M HA 0.600 5.080 4.480 -0.000 0.000 0.284 280 M C -2.289 173.998 176.300 -0.021 0.000 1.203 280 M CA -0.787 54.529 55.300 0.026 0.000 0.915 280 M CB 2.024 34.654 32.600 0.051 0.000 1.734 280 M HN -0.196 nan 8.290 nan 0.000 0.485 281 I N 3.809 124.346 120.570 -0.056 0.000 2.362 281 I HA 0.454 4.624 4.170 -0.000 0.000 0.289 281 I C -1.014 175.021 176.117 -0.135 0.000 0.994 281 I CA -0.793 60.423 61.300 -0.140 0.000 1.158 281 I CB 1.823 39.679 38.000 -0.240 0.000 1.315 281 I HN 0.643 nan 8.210 nan 0.000 0.451 282 L N 7.282 128.419 121.223 -0.143 0.000 2.272 282 L HA 0.588 4.928 4.340 -0.000 0.000 0.289 282 L C -0.459 176.285 176.870 -0.210 0.000 1.032 282 L CA -0.699 54.069 54.840 -0.119 0.000 0.810 282 L CB 1.706 43.735 42.059 -0.050 0.000 1.205 282 L HN 0.335 nan 8.230 nan 0.000 0.422 283 V N 3.427 123.214 119.914 -0.213 0.000 2.588 283 V HA 0.265 4.385 4.120 -0.000 0.000 0.304 283 V C -0.274 175.731 176.094 -0.149 0.000 1.042 283 V CA -0.579 61.551 62.300 -0.285 0.000 0.877 283 V CB 2.196 33.748 31.823 -0.451 0.000 0.996 283 V HN 0.776 nan 8.190 nan 0.000 0.425 284 D N 4.171 124.492 120.400 -0.132 0.000 2.533 284 D HA -0.029 4.611 4.640 -0.000 0.000 0.236 284 D C 1.111 177.385 176.300 -0.043 0.000 1.137 284 D CA 0.530 54.490 54.000 -0.066 0.000 0.867 284 D CB 1.116 41.882 40.800 -0.057 0.000 1.170 284 D HN 0.748 nan 8.370 nan 0.000 0.474 285 E N 1.341 121.530 120.200 -0.018 0.000 2.130 285 E HA -0.239 4.111 4.350 -0.000 0.000 0.196 285 E C 1.995 178.598 176.600 0.005 0.000 0.998 285 E CA 1.555 57.954 56.400 -0.002 0.000 0.806 285 E CB -0.006 29.697 29.700 0.005 0.000 0.738 285 E HN 0.565 nan 8.360 nan 0.000 0.459 286 S N 0.955 116.656 115.700 0.002 0.000 2.447 286 S HA -0.122 4.348 4.470 -0.000 0.000 0.233 286 S C 1.910 176.518 174.600 0.014 0.000 1.006 286 S CA 1.140 59.344 58.200 0.008 0.000 0.957 286 S CB -0.471 62.732 63.200 0.005 0.000 0.773 286 S HN 0.467 nan 8.310 nan 0.000 0.507 287 I N -2.803 117.774 120.570 0.011 0.000 4.081 287 I HA 0.644 4.814 4.170 -0.000 0.000 0.333 287 I C 1.891 178.047 176.117 0.065 0.000 1.413 287 I CA -0.033 61.286 61.300 0.031 0.000 1.110 287 I CB -0.011 38.001 38.000 0.020 0.000 1.082 287 I HN 0.164 nan 8.210 nan 0.000 0.402 288 A N 1.860 124.708 122.820 0.046 0.000 1.877 288 A HA -0.185 4.135 4.320 -0.000 0.000 0.216 288 A C 1.899 179.560 177.584 0.128 0.000 1.186 288 A CA 2.284 54.367 52.037 0.077 0.000 0.620 288 A CB -0.606 18.417 19.000 0.039 0.000 0.822 288 A HN 0.453 nan 8.150 nan 0.000 0.443 289 D N -0.133 120.318 120.400 0.086 0.000 2.092 289 D HA -0.149 4.491 4.640 -0.000 0.000 0.193 289 D C 1.960 178.310 176.300 0.083 0.000 0.994 289 D CA 1.580 55.626 54.000 0.077 0.000 0.828 289 D CB -0.317 40.513 40.800 0.050 0.000 0.963 289 D HN 0.497 nan 8.370 nan 0.000 0.450 290 K N -0.274 120.176 120.400 0.083 0.000 2.026 290 K HA -0.138 4.182 4.320 -0.000 0.000 0.208 290 K C 2.167 178.819 176.600 0.085 0.000 1.048 290 K CA 0.700 57.029 56.287 0.071 0.000 0.929 290 K CB -0.356 32.183 32.500 0.066 0.000 0.713 290 K HN 0.101 nan 8.250 nan 0.000 0.439 291 F N 1.977 121.928 119.950 0.001 0.000 2.069 291 F HA -0.201 4.326 4.527 -0.000 0.000 0.298 291 F C 1.964 177.796 175.800 0.053 0.000 1.113 291 F CA 1.377 59.373 58.000 -0.006 0.000 1.214 291 F CB -0.238 38.723 39.000 -0.065 0.000 0.978 291 F HN -0.103 nan 8.300 nan 0.000 0.474 292 I N 0.355 121.007 120.570 0.136 0.000 2.163 292 I HA -0.319 3.851 4.170 -0.000 0.000 0.243 292 I C 2.552 178.680 176.117 0.018 0.000 1.085 292 I CA 1.965 63.327 61.300 0.102 0.000 1.347 292 I CB -0.642 37.461 38.000 0.171 0.000 1.044 292 I HN 0.309 nan 8.210 nan 0.000 0.408 293 E N 0.956 121.162 120.200 0.010 0.000 2.058 293 E HA -0.266 4.084 4.350 -0.000 0.000 0.194 293 E C 2.355 178.925 176.600 -0.049 0.000 0.997 293 E CA 1.549 57.944 56.400 -0.009 0.000 0.801 293 E CB -0.050 29.651 29.700 0.001 0.000 0.746 293 E HN 0.398 nan 8.360 nan 0.000 0.450 294 M N -0.320 119.228 119.600 -0.087 0.000 2.117 294 M HA -0.123 4.357 4.480 -0.000 0.000 0.262 294 M C 2.155 178.378 176.300 -0.127 0.000 1.065 294 M CA 1.317 56.553 55.300 -0.107 0.000 1.114 294 M CB -0.304 32.225 32.600 -0.118 0.000 1.361 294 M HN 0.173 nan 8.290 nan 0.000 0.408 295 F N 0.542 120.241 119.950 -0.418 0.000 2.128 295 F HA -0.117 4.410 4.527 -0.000 0.000 0.295 295 F C 2.065 177.780 175.800 -0.142 0.000 1.100 295 F CA 1.208 58.978 58.000 -0.384 0.000 1.260 295 F CB -0.357 38.214 39.000 -0.715 0.000 1.009 295 F HN -0.222 nan 8.300 nan 0.000 0.476 296 V N 1.006 120.853 119.914 -0.111 0.000 2.287 296 V HA -0.346 3.774 4.120 -0.000 0.000 0.248 296 V C 2.182 178.184 176.094 -0.154 0.000 1.053 296 V CA 2.215 64.436 62.300 -0.131 0.000 1.027 296 V CB -0.879 30.933 31.823 -0.018 0.000 0.646 296 V HN 0.348 nan 8.190 nan 0.000 0.447 297 N N 0.025 118.656 118.700 -0.114 0.000 2.166 297 N HA -0.127 4.613 4.740 -0.000 0.000 0.186 297 N C 1.794 177.234 175.510 -0.117 0.000 1.019 297 N CA 1.040 54.032 53.050 -0.097 0.000 0.856 297 N CB -0.282 38.166 38.487 -0.066 0.000 0.993 297 N HN 0.388 nan 8.380 nan 0.000 0.426 298 K N 0.833 121.146 120.400 -0.145 0.000 2.103 298 K HA 0.122 4.442 4.320 -0.000 0.000 0.204 298 K C 1.868 178.356 176.600 -0.187 0.000 1.052 298 K CA 0.735 56.940 56.287 -0.137 0.000 0.945 298 K CB -0.381 32.054 32.500 -0.109 0.000 0.722 298 K HN 0.137 nan 8.250 nan 0.000 0.443 299 A N 1.722 124.362 122.820 -0.300 0.000 1.969 299 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 299 A C 2.045 179.453 177.584 -0.293 0.000 1.169 299 A CA 1.319 53.127 52.037 -0.381 0.000 0.635 299 A CB -0.261 18.436 19.000 -0.505 0.000 0.810 299 A HN 0.240 nan 8.150 nan 0.000 0.445 300 K N -0.237 120.044 120.400 -0.198 0.000 2.103 300 K HA -0.120 4.199 4.320 -0.000 0.000 0.207 300 K C 1.590 178.126 176.600 -0.108 0.000 1.048 300 K CA 1.704 57.910 56.287 -0.134 0.000 0.930 300 K CB -0.311 32.130 32.500 -0.098 0.000 0.716 300 K HN 0.554 nan 8.250 nan 0.000 0.444 301 V N -0.808 119.043 119.914 -0.106 0.000 3.649 301 V HA 0.161 4.281 4.120 -0.000 0.000 0.275 301 V C 0.594 176.646 176.094 -0.071 0.000 1.281 301 V CA -0.104 62.152 62.300 -0.073 0.000 1.143 301 V CB -0.733 31.055 31.823 -0.058 0.000 0.892 301 V HN 0.042 nan 8.190 nan 0.000 0.441 302 L N 2.265 123.425 121.223 -0.105 0.000 2.490 302 L HA 0.238 4.578 4.340 -0.000 0.000 0.274 302 L C 0.354 177.186 176.870 -0.063 0.000 1.201 302 L CA 0.154 54.936 54.840 -0.098 0.000 0.869 302 L CB -0.017 41.937 42.059 -0.174 0.000 1.123 302 L HN 0.264 nan 8.230 nan 0.000 0.484 303 N N 2.576 121.250 118.700 -0.043 0.000 2.401 303 N HA 0.195 4.935 4.740 -0.000 0.000 0.255 303 N C -0.765 174.721 175.510 -0.041 0.000 1.110 303 N CA -0.132 52.902 53.050 -0.026 0.000 0.949 303 N CB 1.436 39.911 38.487 -0.020 0.000 1.110 303 N HN 0.187 nan 8.380 nan 0.000 0.490 304 V N 1.375 121.271 119.914 -0.030 0.000 2.370 304 V HA 0.863 4.983 4.120 -0.000 0.000 0.283 304 V C 0.918 176.986 176.094 -0.043 0.000 1.023 304 V CA -0.305 61.937 62.300 -0.096 0.000 0.857 304 V CB 0.835 32.518 31.823 -0.233 0.000 0.985 304 V HN 0.883 nan 8.190 nan 0.000 0.443 305 G N 4.147 112.917 108.800 -0.050 0.000 2.513 305 G HA2 0.027 3.987 3.960 -0.000 0.000 0.182 305 G HA3 0.027 3.987 3.960 -0.000 0.000 0.182 305 G C -0.834 173.891 174.900 -0.292 0.000 1.190 305 G CA -0.744 44.366 45.100 0.016 0.000 0.987 305 G HN 0.547 nan 8.290 nan 0.000 0.479 306 N N 2.044 120.405 118.700 -0.565 0.000 2.434 306 N HA 0.230 4.970 4.740 -0.000 0.000 0.268 306 N C -1.263 173.934 175.510 -0.521 0.000 1.256 306 N CA -1.166 51.244 53.050 -1.067 0.000 0.914 306 N CB 1.601 39.736 38.487 -0.587 0.000 1.088 306 N HN 0.005 nan 8.380 nan 0.000 0.478 307 P HA -0.078 nan 4.420 nan 0.000 0.220 307 P C 1.386 178.601 177.300 -0.142 0.000 1.148 307 P CA 0.930 63.912 63.100 -0.197 0.000 0.803 307 P CB 0.305 31.938 31.700 -0.112 0.000 0.782 308 L N -1.319 119.808 121.223 -0.161 0.000 2.291 308 L HA -0.027 4.313 4.340 -0.000 0.000 0.214 308 L C 1.168 177.991 176.870 -0.079 0.000 1.120 308 L CA 0.551 55.334 54.840 -0.094 0.000 0.799 308 L CB -0.675 41.341 42.059 -0.072 0.000 0.925 308 L HN 0.000 nan 8.230 nan 0.000 0.446 309 D N 0.452 120.792 120.400 -0.102 0.000 2.390 309 D HA -0.062 4.578 4.640 -0.000 0.000 0.249 309 D C 1.009 177.278 176.300 -0.052 0.000 1.144 309 D CA 0.124 54.082 54.000 -0.069 0.000 0.880 309 D CB 1.185 41.940 40.800 -0.075 0.000 1.182 309 D HN 0.065 nan 8.370 nan 0.000 0.451 310 E N 3.047 123.227 120.200 -0.034 0.000 2.209 310 E HA -0.174 4.176 4.350 -0.000 0.000 0.196 310 E C 1.205 177.792 176.600 -0.021 0.000 0.993 310 E CA 0.963 57.349 56.400 -0.024 0.000 0.819 310 E CB 0.168 29.859 29.700 -0.016 0.000 0.745 310 E HN 0.545 nan 8.360 nan 0.000 0.477 311 K N 0.411 120.797 120.400 -0.023 0.000 2.418 311 K HA 0.052 4.372 4.320 -0.000 0.000 0.195 311 K C 0.399 176.985 176.600 -0.023 0.000 1.035 311 K CA 0.138 56.414 56.287 -0.018 0.000 1.003 311 K CB 0.261 32.752 32.500 -0.015 0.000 0.793 311 K HN -0.060 nan 8.250 nan 0.000 0.494 312 T N 2.168 116.700 114.554 -0.036 0.000 2.853 312 T HA 0.002 4.352 4.350 -0.000 0.000 0.298 312 T C 0.481 175.166 174.700 -0.026 0.000 0.978 312 T CA 0.066 62.139 62.100 -0.045 0.000 1.152 312 T CB 0.860 69.678 68.868 -0.083 0.000 0.914 312 T HN 0.085 nan 8.240 nan 0.000 0.539 313 D N 1.880 122.268 120.400 -0.021 0.000 2.259 313 D HA 0.083 4.723 4.640 -0.000 0.000 0.216 313 D C 0.399 176.705 176.300 0.011 0.000 0.961 313 D CA 0.745 54.744 54.000 -0.000 0.000 0.878 313 D CB 0.511 41.307 40.800 -0.008 0.000 1.009 313 D HN 0.283 nan 8.370 nan 0.000 0.490 314 V N 0.976 120.876 119.914 -0.023 0.000 2.443 314 V HA 0.598 4.718 4.120 -0.000 0.000 0.293 314 V C 0.624 176.689 176.094 -0.048 0.000 1.021 314 V CA -0.846 61.441 62.300 -0.022 0.000 0.848 314 V CB 1.605 33.389 31.823 -0.064 0.000 0.998 314 V HN 0.055 nan 8.190 nan 0.000 0.424 315 G N 5.189 113.979 108.800 -0.016 0.000 2.568 315 G HA2 0.706 4.666 3.960 -0.000 0.000 0.293 315 G HA3 0.706 4.666 3.960 -0.000 0.000 0.293 315 G C -2.706 172.203 174.900 0.015 0.000 1.347 315 G CA -1.395 43.698 45.100 -0.011 0.000 1.039 315 G HN 0.545 nan 8.290 nan 0.000 0.523 316 P HA 0.254 nan 4.420 nan 0.000 0.276 316 P C 0.019 177.342 177.300 0.039 0.000 1.252 316 P CA -0.409 62.750 63.100 0.098 0.000 0.802 316 P CB 1.117 32.926 31.700 0.182 0.000 1.035 317 L N 1.429 122.695 121.223 0.073 0.000 2.472 317 L HA 0.073 4.413 4.340 -0.000 0.000 0.260 317 L C 2.220 179.112 176.870 0.036 0.000 1.209 317 L CA -0.381 54.503 54.840 0.074 0.000 0.817 317 L CB -0.100 42.076 42.059 0.196 0.000 1.106 317 L HN 0.290 nan 8.230 nan 0.000 0.479 318 I N 0.154 120.697 120.570 -0.044 0.000 2.614 318 I HA -0.134 4.036 4.170 -0.000 0.000 0.258 318 I C 0.889 176.930 176.117 -0.128 0.000 1.189 318 I CA 0.891 62.076 61.300 -0.192 0.000 1.462 318 I CB -0.006 37.530 38.000 -0.773 0.000 1.092 318 I HN 0.691 nan 8.210 nan 0.000 0.442 319 S N -3.099 112.580 115.700 -0.035 0.000 2.570 319 S HA 0.368 4.838 4.470 -0.000 0.000 0.270 319 S C 0.536 175.183 174.600 0.079 0.000 1.149 319 S CA -0.402 57.802 58.200 0.008 0.000 0.837 319 S CB 1.231 64.419 63.200 -0.019 0.000 1.124 319 S HN -0.174 nan 8.310 nan 0.000 0.465 320 V N 1.427 121.379 119.914 0.064 0.000 2.358 320 V HA -0.113 4.007 4.120 -0.000 0.000 0.246 320 V C 2.479 178.640 176.094 0.111 0.000 1.047 320 V CA 2.343 64.692 62.300 0.083 0.000 1.035 320 V CB -1.244 30.611 31.823 0.053 0.000 0.658 320 V HN 0.916 nan 8.190 nan 0.000 0.452 321 E N -0.457 119.803 120.200 0.099 0.000 2.085 321 E HA -0.235 4.115 4.350 -0.000 0.000 0.194 321 E C 2.198 178.910 176.600 0.187 0.000 0.994 321 E CA 1.664 58.134 56.400 0.117 0.000 0.801 321 E CB -0.485 29.261 29.700 0.077 0.000 0.743 321 E HN 0.717 nan 8.360 nan 0.000 0.453 322 H N -0.397 118.724 119.070 0.085 0.000 2.357 322 H HA 0.005 4.561 4.556 -0.000 0.000 0.301 322 H C 1.925 177.400 175.328 0.245 0.000 1.082 322 H CA 1.367 57.500 56.048 0.142 0.000 1.342 322 H CB 0.100 29.897 29.762 0.059 0.000 1.389 322 H HN 0.219 nan 8.280 nan 0.000 0.511 323 A N 1.099 124.008 122.820 0.148 0.000 1.940 323 A HA -0.193 4.127 4.320 -0.000 0.000 0.219 323 A C 2.273 179.984 177.584 0.213 0.000 1.176 323 A CA 1.776 53.923 52.037 0.182 0.000 0.631 323 A CB -0.473 18.688 19.000 0.269 0.000 0.814 323 A HN 0.600 nan 8.150 nan 0.000 0.446 324 E N -1.780 118.528 120.200 0.180 0.000 2.077 324 E HA -0.233 4.116 4.350 -0.000 0.000 0.193 324 E C 1.743 178.438 176.600 0.159 0.000 0.989 324 E CA 1.293 57.790 56.400 0.161 0.000 0.800 324 E CB -0.254 29.528 29.700 0.135 0.000 0.746 324 E HN 0.873 nan 8.360 nan 0.000 0.452 325 W N 1.073 122.362 121.300 -0.019 0.000 2.358 325 W HA -0.218 4.442 4.660 -0.000 0.000 0.303 325 W C 1.930 178.398 176.519 -0.085 0.000 1.208 325 W CA 1.254 58.574 57.345 -0.042 0.000 1.274 325 W CB -0.275 29.164 29.460 -0.036 0.000 1.138 325 W HN -0.187 nan 8.180 nan 0.000 0.515 326 V N 0.794 120.609 119.914 -0.165 0.000 2.343 326 V HA -0.344 3.776 4.120 -0.000 0.000 0.247 326 V C 2.238 178.189 176.094 -0.238 0.000 1.051 326 V CA 2.419 64.460 62.300 -0.431 0.000 1.036 326 V CB -1.139 30.316 31.823 -0.614 0.000 0.654 326 V HN 0.292 nan 8.190 nan 0.000 0.451 327 E N 0.164 120.412 120.200 0.080 0.000 2.070 327 E HA -0.313 4.037 4.350 -0.000 0.000 0.197 327 E C 2.215 178.817 176.600 0.002 0.000 1.004 327 E CA 1.744 58.258 56.400 0.190 0.000 0.805 327 E CB -0.015 29.805 29.700 0.199 0.000 0.744 327 E HN 0.505 nan 8.360 nan 0.000 0.451 328 K N -0.293 120.051 120.400 -0.094 0.000 2.097 328 K HA -0.104 4.216 4.320 -0.000 0.000 0.206 328 K C 1.951 178.424 176.600 -0.212 0.000 1.049 328 K CA 1.012 57.220 56.287 -0.132 0.000 0.933 328 K CB -0.154 32.270 32.500 -0.127 0.000 0.717 328 K HN 0.022 nan 8.250 nan 0.000 0.442 329 V N 0.163 119.839 119.914 -0.396 0.000 2.343 329 V HA -0.215 3.905 4.120 -0.000 0.000 0.247 329 V C 2.089 178.072 176.094 -0.186 0.000 1.051 329 V CA 1.485 63.551 62.300 -0.389 0.000 1.036 329 V CB -0.380 31.039 31.823 -0.673 0.000 0.654 329 V HN 0.062 nan 8.190 nan 0.000 0.451 330 V N -0.082 119.759 119.914 -0.121 0.000 2.407 330 V HA -0.249 3.871 4.120 -0.000 0.000 0.248 330 V C 2.438 178.530 176.094 -0.003 0.000 1.055 330 V CA 1.968 64.261 62.300 -0.012 0.000 1.049 330 V CB -0.643 31.240 31.823 0.100 0.000 0.662 330 V HN 0.626 nan 8.190 nan 0.000 0.455 331 E N 0.070 120.261 120.200 -0.015 0.000 2.058 331 E HA -0.303 4.047 4.350 -0.000 0.000 0.194 331 E C 2.231 178.820 176.600 -0.019 0.000 0.997 331 E CA 1.530 57.924 56.400 -0.011 0.000 0.801 331 E CB -0.168 29.524 29.700 -0.014 0.000 0.746 331 E HN 0.402 nan 8.360 nan 0.000 0.450 332 K N 1.217 121.592 120.400 -0.041 0.000 2.057 332 K HA -0.110 4.210 4.320 -0.000 0.000 0.207 332 K C 1.895 178.484 176.600 -0.017 0.000 1.049 332 K CA 1.394 57.661 56.287 -0.032 0.000 0.931 332 K CB -0.365 32.103 32.500 -0.053 0.000 0.714 332 K HN 0.102 nan 8.250 nan 0.000 0.440 333 A N 0.579 123.388 122.820 -0.020 0.000 1.902 333 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 333 A C 2.226 179.818 177.584 0.013 0.000 1.181 333 A CA 1.771 53.809 52.037 0.001 0.000 0.623 333 A CB -0.662 18.341 19.000 0.005 0.000 0.818 333 A HN 0.362 nan 8.150 nan 0.000 0.443 334 I N -0.631 119.947 120.570 0.013 0.000 2.315 334 I HA -0.213 3.957 4.170 -0.000 0.000 0.248 334 I C 1.957 178.081 176.117 0.013 0.000 1.117 334 I CA 1.577 62.888 61.300 0.017 0.000 1.404 334 I CB -0.444 37.567 38.000 0.018 0.000 1.071 334 I HN 0.237 nan 8.210 nan 0.000 0.419 335 D N 0.873 121.278 120.400 0.007 0.000 2.178 335 D HA -0.183 4.457 4.640 -0.000 0.000 0.201 335 D C 1.845 178.151 176.300 0.009 0.000 0.980 335 D CA 1.072 55.076 54.000 0.007 0.000 0.842 335 D CB 0.021 40.822 40.800 0.003 0.000 0.948 335 D HN 0.347 nan 8.370 nan 0.000 0.472 336 E N -1.204 119.003 120.200 0.011 0.000 2.511 336 E HA 0.160 4.509 4.350 -0.000 0.000 0.196 336 E C 1.169 177.779 176.600 0.017 0.000 1.066 336 E CA 0.431 56.839 56.400 0.014 0.000 0.871 336 E CB 0.456 30.165 29.700 0.015 0.000 0.863 336 E HN 0.326 nan 8.360 nan 0.000 0.520 337 G N 0.893 109.704 108.800 0.018 0.000 2.192 337 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.193 337 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.193 337 G C 0.503 175.418 174.900 0.025 0.000 0.999 337 G CA -0.473 44.639 45.100 0.020 0.000 0.659 337 G HN 0.444 nan 8.290 nan 0.000 0.503 338 G N 0.232 109.049 108.800 0.028 0.000 2.353 338 G HA2 0.388 4.348 3.960 -0.000 0.000 0.239 338 G HA3 0.388 4.348 3.960 -0.000 0.000 0.239 338 G C 0.094 175.017 174.900 0.037 0.000 1.295 338 G CA 0.522 45.644 45.100 0.036 0.000 0.884 338 G HN 0.514 nan 8.290 nan 0.000 0.537 339 K N 2.411 122.837 120.400 0.044 0.000 2.263 339 K HA 0.305 4.625 4.320 -0.000 0.000 0.272 339 K C -0.429 176.203 176.600 0.054 0.000 1.033 339 K CA -0.880 55.433 56.287 0.044 0.000 0.884 339 K CB 0.815 33.341 32.500 0.043 0.000 1.107 339 K HN 0.305 nan 8.250 nan 0.000 0.460 340 L N 6.272 127.524 121.223 0.047 0.000 2.361 340 L HA 0.122 4.462 4.340 -0.000 0.000 0.278 340 L C 0.137 177.037 176.870 0.050 0.000 1.113 340 L CA 0.553 55.426 54.840 0.054 0.000 0.849 340 L CB 0.498 42.583 42.059 0.042 0.000 1.155 340 L HN 0.825 nan 8.230 nan 0.000 0.452 341 L N 5.266 126.529 121.223 0.067 0.000 2.575 341 L HA 0.341 4.681 4.340 -0.000 0.000 0.228 341 L C -0.431 176.465 176.870 0.043 0.000 1.075 341 L CA -0.036 54.840 54.840 0.060 0.000 0.867 341 L CB 0.288 42.399 42.059 0.088 0.000 1.097 341 L HN 0.510 nan 8.230 nan 0.000 0.485 342 L N -0.754 120.501 121.223 0.053 0.000 2.591 342 L HA 0.696 5.036 4.340 -0.000 0.000 0.257 342 L C 0.042 176.938 176.870 0.043 0.000 0.935 342 L CA 0.461 55.316 54.840 0.026 0.000 0.873 342 L CB 1.571 43.634 42.059 0.006 0.000 1.397 342 L HN 0.145 nan 8.230 nan 0.000 0.414 343 G N 2.929 111.732 108.800 0.005 0.000 2.523 343 G HA2 0.218 4.178 3.960 -0.000 0.000 0.271 343 G HA3 0.218 4.178 3.960 -0.000 0.000 0.271 343 G C 0.972 175.873 174.900 0.001 0.000 1.146 343 G CA 0.743 45.850 45.100 0.011 0.000 0.961 343 G HN 2.386 nan 8.290 nan 0.000 0.549 344 G N -1.011 107.823 108.800 0.057 0.000 2.155 344 G HA2 0.019 3.979 3.960 -0.000 0.000 0.257 344 G HA3 0.019 3.979 3.960 -0.000 0.000 0.257 344 G C 0.298 175.104 174.900 -0.157 0.000 0.983 344 G CA 1.741 46.861 45.100 0.033 0.000 0.676 344 G HN 1.572 nan 8.290 nan 0.000 0.528 345 K N -0.009 120.238 120.400 -0.256 0.000 2.156 345 K HA 0.810 5.130 4.320 -0.000 0.000 0.250 345 K C 0.123 176.454 176.600 -0.448 0.000 0.955 345 K CA -1.183 54.915 56.287 -0.315 0.000 0.855 345 K CB 0.918 33.231 32.500 -0.312 0.000 1.101 345 K HN 0.345 nan 8.250 nan 0.000 0.434 346 R N 1.985 122.292 120.500 -0.322 0.000 2.604 346 R HA 0.304 4.644 4.340 -0.000 0.000 0.281 346 R C -1.698 174.578 176.300 -0.039 0.000 1.020 346 R CA -0.557 55.389 56.100 -0.258 0.000 0.899 346 R CB 1.370 31.461 30.300 -0.348 0.000 1.205 346 R HN 0.647 nan 8.270 nan 0.000 0.450 347 D N 4.050 124.489 120.400 0.065 0.000 2.446 347 D HA 0.296 4.936 4.640 -0.000 0.000 0.251 347 D C -0.330 175.977 176.300 0.012 0.000 1.137 347 D CA -0.105 53.925 54.000 0.051 0.000 0.890 347 D CB 0.640 41.517 40.800 0.127 0.000 1.071 347 D HN 0.721 nan 8.370 nan 0.000 0.528 348 K N 1.232 121.633 120.400 0.002 0.000 2.081 348 K HA -0.313 4.007 4.320 -0.000 0.000 0.150 348 K C 1.006 177.634 176.600 0.046 0.000 0.905 348 K CA 1.826 58.117 56.287 0.006 0.000 0.333 348 K CB -1.439 31.040 32.500 -0.035 0.000 0.733 348 K HN 0.346 nan 8.250 nan 0.000 0.766 349 A N 0.512 123.355 122.820 0.039 0.000 2.267 349 A HA 0.240 4.560 4.320 -0.000 0.000 0.213 349 A C 0.465 178.116 177.584 0.111 0.000 1.192 349 A CA 0.020 52.112 52.037 0.091 0.000 0.851 349 A CB 0.193 19.235 19.000 0.070 0.000 0.881 349 A HN 0.251 nan 8.150 nan 0.000 0.494 350 L N 0.641 121.897 121.223 0.055 0.000 2.407 350 L HA 0.411 4.751 4.340 -0.000 0.000 0.282 350 L C -0.879 175.985 176.870 -0.010 0.000 1.110 350 L CA 0.129 54.973 54.840 0.007 0.000 0.863 350 L CB -0.382 41.651 42.059 -0.044 0.000 1.207 350 L HN 0.247 nan 8.230 nan 0.000 0.454 351 F N 4.769 124.664 119.950 -0.093 0.000 2.415 351 F HA 0.409 4.935 4.527 -0.000 0.000 0.348 351 F C -0.449 175.280 175.800 -0.119 0.000 1.119 351 F CA -0.342 57.647 58.000 -0.017 0.000 1.069 351 F CB 0.681 39.703 39.000 0.037 0.000 1.124 351 F HN 0.333 nan 8.300 nan 0.000 0.472 352 Y N 5.651 125.934 120.300 -0.028 0.000 2.304 352 Y HA 0.283 4.833 4.550 -0.000 0.000 0.327 352 Y C -1.891 174.072 175.900 0.105 0.000 1.209 352 Y CA -2.270 55.825 58.100 -0.008 0.000 1.299 352 Y CB 0.056 38.444 38.460 -0.120 0.000 1.249 352 Y HN 0.468 nan 8.280 nan 0.000 0.519 353 P HA -0.043 nan 4.420 nan 0.000 0.260 353 P C -0.865 176.496 177.300 0.102 0.000 1.172 353 P CA 0.708 63.744 63.100 -0.106 0.000 0.760 353 P CB 0.314 31.594 31.700 -0.700 0.000 0.773 354 T N 5.022 119.753 114.554 0.296 0.000 2.841 354 T HA 0.598 4.948 4.350 -0.000 0.000 0.285 354 T C -0.096 174.782 174.700 0.297 0.000 0.991 354 T CA -0.290 61.978 62.100 0.281 0.000 0.966 354 T CB 0.507 69.602 68.868 0.378 0.000 0.962 354 T HN 0.141 nan 8.240 nan 0.000 0.438 355 I N 3.916 124.625 120.570 0.231 0.000 2.498 355 I HA 0.543 4.713 4.170 -0.000 0.000 0.290 355 I C -1.255 174.973 176.117 0.183 0.000 1.032 355 I CA -0.936 60.519 61.300 0.258 0.000 1.073 355 I CB 1.827 40.002 38.000 0.293 0.000 1.251 355 I HN 0.320 nan 8.210 nan 0.000 0.426 356 L N 5.214 126.540 121.223 0.171 0.000 2.388 356 L HA 0.468 4.808 4.340 -0.000 0.000 0.264 356 L C -0.229 176.711 176.870 0.117 0.000 0.998 356 L CA -0.446 54.468 54.840 0.124 0.000 0.817 356 L CB 1.933 44.052 42.059 0.099 0.000 1.338 356 L HN 0.507 nan 8.230 nan 0.000 0.414 357 E N 1.787 122.044 120.200 0.095 0.000 2.200 357 E HA 0.606 4.956 4.350 -0.000 0.000 0.283 357 E C -1.113 175.525 176.600 0.062 0.000 1.015 357 E CA -0.560 55.888 56.400 0.080 0.000 0.819 357 E CB 1.306 31.051 29.700 0.075 0.000 1.081 357 E HN 0.487 nan 8.360 nan 0.000 0.397 358 V N 1.007 120.955 119.914 0.055 0.000 3.167 358 V HA 0.585 4.705 4.120 -0.000 0.000 0.310 358 V C -0.834 175.284 176.094 0.039 0.000 1.207 358 V CA -0.976 61.352 62.300 0.046 0.000 1.059 358 V CB 1.778 33.630 31.823 0.048 0.000 1.079 358 V HN 0.795 nan 8.190 nan 0.000 0.446 359 D N 0.485 120.906 120.400 0.035 0.000 2.437 359 D HA 0.338 4.978 4.640 -0.000 0.000 0.259 359 D C 1.183 177.504 176.300 0.035 0.000 1.118 359 D CA -0.460 53.559 54.000 0.032 0.000 1.017 359 D CB 0.922 41.738 40.800 0.027 0.000 1.120 359 D HN 0.783 nan 8.370 nan 0.000 0.541 360 R N 0.009 120.529 120.500 0.034 0.000 2.241 360 R HA -0.135 4.205 4.340 -0.000 0.000 0.224 360 R C -0.242 176.083 176.300 0.041 0.000 1.101 360 R CA 1.106 57.229 56.100 0.039 0.000 0.995 360 R CB -0.418 29.905 30.300 0.037 0.000 0.870 360 R HN 0.388 nan 8.270 nan 0.000 0.463 361 D N 0.768 121.189 120.400 0.035 0.000 2.339 361 D HA -0.001 4.639 4.640 -0.000 0.000 0.217 361 D C 0.026 176.348 176.300 0.036 0.000 1.050 361 D CA 0.053 54.073 54.000 0.033 0.000 0.856 361 D CB -0.174 40.642 40.800 0.027 0.000 0.922 361 D HN 0.246 nan 8.370 nan 0.000 0.518 362 N N 1.410 120.133 118.700 0.038 0.000 2.441 362 N HA -0.073 4.667 4.740 -0.000 0.000 0.251 362 N C 1.302 176.838 175.510 0.044 0.000 1.242 362 N CA -0.243 52.830 53.050 0.038 0.000 0.898 362 N CB 1.227 39.737 38.487 0.039 0.000 1.100 362 N HN -0.106 nan 8.380 nan 0.000 0.443 363 I N 4.031 124.622 120.570 0.036 0.000 2.248 363 I HA -0.263 3.907 4.170 -0.000 0.000 0.248 363 I C 1.940 178.091 176.117 0.056 0.000 1.107 363 I CA 1.433 62.757 61.300 0.041 0.000 1.373 363 I CB -0.026 37.984 38.000 0.016 0.000 1.055 363 I HN 0.635 nan 8.210 nan 0.000 0.418 364 L N -0.801 120.451 121.223 0.048 0.000 2.275 364 L HA -0.222 4.118 4.340 -0.000 0.000 0.215 364 L C 2.324 179.249 176.870 0.092 0.000 1.119 364 L CA 0.698 55.575 54.840 0.062 0.000 0.790 364 L CB -0.736 41.354 42.059 0.052 0.000 0.919 364 L HN 0.327 nan 8.230 nan 0.000 0.443 365 C N -0.410 118.943 119.300 0.088 0.000 2.500 365 C HA 0.002 4.462 4.460 -0.000 0.000 0.273 365 C C 2.162 177.232 174.990 0.134 0.000 1.428 365 C CA 0.262 59.342 59.018 0.103 0.000 1.766 365 C CB -0.653 27.137 27.740 0.082 0.000 1.817 365 C HN 0.365 nan 8.230 nan 0.000 0.543 366 K N -0.035 120.449 120.400 0.139 0.000 2.438 366 K HA 0.139 4.459 4.320 -0.000 0.000 0.206 366 K C -0.119 176.625 176.600 0.241 0.000 1.081 366 K CA 0.375 56.763 56.287 0.168 0.000 1.053 366 K CB 0.799 33.366 32.500 0.112 0.000 0.908 366 K HN 0.318 nan 8.250 nan 0.000 0.556 367 T N 1.502 116.193 114.554 0.228 0.000 2.809 367 T HA 0.179 4.529 4.350 -0.000 0.000 0.284 367 T C -0.605 174.256 174.700 0.268 0.000 0.992 367 T CA -0.557 61.705 62.100 0.270 0.000 0.957 367 T CB 2.329 71.327 68.868 0.217 0.000 0.942 367 T HN 0.025 nan 8.240 nan 0.000 0.439 368 E N 2.460 122.825 120.200 0.275 0.000 2.129 368 E HA 0.143 4.493 4.350 -0.000 0.000 0.283 368 E C 1.027 177.868 176.600 0.402 0.000 1.080 368 E CA -0.279 56.259 56.400 0.231 0.000 0.867 368 E CB 0.474 30.201 29.700 0.046 0.000 1.056 368 E HN 0.776 nan 8.360 nan 0.000 0.404 369 T N 2.186 116.980 114.554 0.400 0.000 3.057 369 T HA 0.001 4.351 4.350 -0.000 0.000 0.254 369 T C 0.664 175.754 174.700 0.651 0.000 1.094 369 T CA -0.362 62.051 62.100 0.521 0.000 1.088 369 T CB -0.201 68.789 68.868 0.203 0.000 0.934 369 T HN 0.533 nan 8.240 nan 0.000 0.497 370 F N 1.889 122.002 119.950 0.271 0.000 2.943 370 F HA -0.026 4.501 4.527 -0.000 0.000 0.258 370 F C 0.553 176.530 175.800 0.295 0.000 0.995 370 F CA 0.161 58.313 58.000 0.253 0.000 0.896 370 F CB -1.566 37.558 39.000 0.207 0.000 0.821 370 F HN 0.691 nan 8.300 nan 0.000 0.828 371 A N 0.578 123.509 122.820 0.185 0.000 2.610 371 A HA 0.806 5.126 4.320 -0.000 0.000 0.291 371 A C -2.705 174.902 177.584 0.038 0.000 1.086 371 A CA -1.052 51.012 52.037 0.045 0.000 0.677 371 A CB 1.752 20.664 19.000 -0.146 0.000 1.278 371 A HN -0.098 nan 8.150 nan 0.000 0.414 372 P HA 0.323 nan 4.420 nan 0.000 0.218 372 P C -0.898 176.614 177.300 0.354 0.000 1.793 372 P CA 0.169 63.460 63.100 0.318 0.000 0.941 372 P CB -0.108 31.858 31.700 0.443 0.000 1.919 373 V N 3.571 123.591 119.914 0.177 0.000 2.443 373 V HA 0.349 4.469 4.120 -0.000 0.000 0.293 373 V C -0.027 176.154 176.094 0.144 0.000 1.021 373 V CA -0.489 61.910 62.300 0.165 0.000 0.848 373 V CB 2.234 34.078 31.823 0.034 0.000 0.998 373 V HN 0.137 nan 8.190 nan 0.000 0.424 374 I N 7.457 128.148 120.570 0.202 0.000 2.420 374 I HA 0.431 4.601 4.170 -0.000 0.000 0.282 374 I C -2.580 173.638 176.117 0.168 0.000 1.019 374 I CA -2.610 58.795 61.300 0.175 0.000 1.130 374 I CB 2.018 40.175 38.000 0.261 0.000 1.262 374 I HN 0.375 nan 8.210 nan 0.000 0.454 375 P HA 0.472 nan 4.420 nan 0.000 0.292 375 P C -0.592 176.751 177.300 0.072 0.000 1.287 375 P CA -0.321 62.836 63.100 0.094 0.000 0.800 375 P CB 1.584 33.328 31.700 0.074 0.000 0.945 376 I N 4.216 124.833 120.570 0.079 0.000 2.378 376 I HA 0.392 4.562 4.170 -0.000 0.000 0.291 376 I C 0.090 176.228 176.117 0.034 0.000 0.992 376 I CA -0.910 60.419 61.300 0.048 0.000 1.154 376 I CB 1.605 39.664 38.000 0.098 0.000 1.315 376 I HN 0.073 nan 8.210 nan 0.000 0.448 377 I N 6.232 126.803 120.570 0.002 0.000 2.382 377 I HA 0.331 4.501 4.170 -0.000 0.000 0.286 377 I C 0.202 176.311 176.117 -0.014 0.000 1.002 377 I CA -0.601 60.703 61.300 0.006 0.000 1.135 377 I CB 1.422 39.429 38.000 0.011 0.000 1.288 377 I HN 0.693 nan 8.210 nan 0.000 0.448 378 R N 3.934 124.435 120.500 0.001 0.000 2.390 378 R HA 0.676 5.016 4.340 -0.000 0.000 0.291 378 R C -0.431 175.868 176.300 -0.002 0.000 1.070 378 R CA -0.166 55.929 56.100 -0.008 0.000 1.014 378 R CB 1.476 31.781 30.300 0.009 0.000 1.007 378 R HN 0.655 nan 8.270 nan 0.000 0.466 379 T N 1.209 115.757 114.554 -0.009 0.000 2.769 379 T HA 0.262 4.612 4.350 -0.000 0.000 0.306 379 T C -1.387 173.317 174.700 0.007 0.000 1.400 379 T CA -1.033 61.070 62.100 0.005 0.000 1.007 379 T CB 1.136 70.012 68.868 0.012 0.000 1.392 379 T HN 0.882 nan 8.240 nan 0.000 0.500 380 N N 1.509 120.221 118.700 0.019 0.000 2.476 380 N HA 0.226 4.966 4.740 -0.000 0.000 0.275 380 N C 0.746 176.285 175.510 0.048 0.000 1.190 380 N CA -0.480 52.585 53.050 0.026 0.000 0.977 380 N CB 1.367 39.868 38.487 0.024 0.000 1.200 380 N HN 0.865 nan 8.380 nan 0.000 0.515 381 E N 0.306 120.543 120.200 0.062 0.000 2.118 381 E HA -0.228 4.122 4.350 -0.000 0.000 0.195 381 E C 0.596 177.271 176.600 0.126 0.000 0.992 381 E CA 1.405 57.879 56.400 0.122 0.000 0.804 381 E CB 0.116 29.890 29.700 0.123 0.000 0.741 381 E HN 0.613 nan 8.360 nan 0.000 0.458 382 E N 0.307 120.546 120.200 0.064 0.000 2.338 382 E HA -0.145 4.205 4.350 -0.000 0.000 0.197 382 E C 1.398 178.012 176.600 0.023 0.000 1.007 382 E CA 0.839 57.257 56.400 0.030 0.000 0.849 382 E CB 0.063 29.773 29.700 0.016 0.000 0.774 382 E HN 0.316 nan 8.360 nan 0.000 0.506 383 E N -0.810 119.416 120.200 0.042 0.000 2.460 383 E HA 0.071 4.421 4.350 -0.000 0.000 0.200 383 E C 1.487 178.123 176.600 0.059 0.000 1.011 383 E CA -0.060 56.363 56.400 0.038 0.000 0.912 383 E CB 0.187 29.907 29.700 0.033 0.000 0.953 383 E HN 0.224 nan 8.360 nan 0.000 0.494 384 M N 0.124 119.787 119.600 0.104 0.000 2.099 384 M HA -0.109 4.371 4.480 -0.000 0.000 0.262 384 M C 2.096 178.494 176.300 0.164 0.000 1.067 384 M CA 1.371 56.768 55.300 0.163 0.000 1.124 384 M CB -0.139 32.633 32.600 0.288 0.000 1.353 384 M HN 0.161 nan 8.290 nan 0.000 0.410 385 I N 0.323 120.947 120.570 0.090 0.000 2.208 385 I HA -0.314 3.856 4.170 -0.000 0.000 0.245 385 I C 2.069 178.214 176.117 0.046 0.000 1.097 385 I CA 1.467 62.775 61.300 0.015 0.000 1.363 385 I CB -0.430 37.447 38.000 -0.204 0.000 1.051 385 I HN 0.315 nan 8.210 nan 0.000 0.413 386 D N 1.129 121.544 120.400 0.025 0.000 2.097 386 D HA -0.181 4.459 4.640 -0.000 0.000 0.195 386 D C 2.133 178.466 176.300 0.055 0.000 0.989 386 D CA 1.530 55.546 54.000 0.027 0.000 0.827 386 D CB -0.034 40.775 40.800 0.014 0.000 0.966 386 D HN 0.286 nan 8.370 nan 0.000 0.456 387 I N 0.368 120.978 120.570 0.068 0.000 2.179 387 I HA -0.230 3.940 4.170 -0.000 0.000 0.242 387 I C 2.501 178.690 176.117 0.119 0.000 1.088 387 I CA 1.034 62.381 61.300 0.080 0.000 1.357 387 I CB -0.373 37.669 38.000 0.070 0.000 1.051 387 I HN 0.044 nan 8.210 nan 0.000 0.409 388 A N 0.866 123.776 122.820 0.149 0.000 1.908 388 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 388 A C 1.891 179.676 177.584 0.335 0.000 1.181 388 A CA 1.980 54.155 52.037 0.231 0.000 0.627 388 A CB -0.589 18.546 19.000 0.226 0.000 0.818 388 A HN 0.424 nan 8.150 nan 0.000 0.445 389 N N -0.059 118.771 118.700 0.217 0.000 2.398 389 N HA -0.028 4.712 4.740 -0.000 0.000 0.188 389 N C 1.430 176.964 175.510 0.041 0.000 1.122 389 N CA 0.975 54.093 53.050 0.115 0.000 0.866 389 N CB -0.028 38.492 38.487 0.056 0.000 0.970 389 N HN 0.616 nan 8.380 nan 0.000 0.462 390 S N -1.038 114.705 115.700 0.072 0.000 2.603 390 S HA -0.017 4.453 4.470 -0.000 0.000 0.220 390 S C 1.016 175.627 174.600 0.018 0.000 0.967 390 S CA -0.133 58.088 58.200 0.036 0.000 0.920 390 S CB -0.439 62.789 63.200 0.047 0.000 0.773 390 S HN 0.302 nan 8.310 nan 0.000 0.529 391 T N -1.137 113.434 114.554 0.028 0.000 2.912 391 T HA 0.435 4.785 4.350 -0.000 0.000 0.280 391 T C 0.485 175.102 174.700 -0.139 0.000 0.989 391 T CA -0.758 61.336 62.100 -0.010 0.000 0.995 391 T CB 1.208 70.157 68.868 0.135 0.000 1.077 391 T HN 0.166 nan 8.240 nan 0.000 0.531 392 E N -0.174 119.831 120.200 -0.326 0.000 2.511 392 E HA 0.069 4.419 4.350 -0.000 0.000 0.196 392 E C -0.458 175.892 176.600 -0.418 0.000 1.066 392 E CA 0.298 56.453 56.400 -0.408 0.000 0.871 392 E CB 0.025 29.434 29.700 -0.485 0.000 0.863 392 E HN 0.569 nan 8.360 nan 0.000 0.520 393 Y N -0.698 119.582 120.300 -0.035 0.000 2.545 393 Y HA 0.563 5.113 4.550 -0.000 0.000 0.324 393 Y C 1.167 176.957 175.900 -0.184 0.000 1.220 393 Y CA -1.001 57.073 58.100 -0.043 0.000 1.290 393 Y CB 1.318 39.809 38.460 0.052 0.000 1.355 393 Y HN -0.188 nan 8.280 nan 0.000 0.516 394 G N 0.251 109.059 108.800 0.014 0.000 5.061 394 G HA2 0.230 4.190 3.960 -0.000 0.000 0.213 394 G HA3 0.230 4.190 3.960 -0.000 0.000 0.213 394 G C -0.461 174.472 174.900 0.055 0.000 1.463 394 G CA -0.198 44.694 45.100 -0.347 0.000 0.617 394 G HN 0.471 nan 8.290 nan 0.000 0.289 395 L N 0.168 121.578 121.223 0.311 0.000 2.038 395 L HA 0.539 4.879 4.340 -0.000 0.000 0.205 395 L C 0.771 177.964 176.870 0.537 0.000 1.151 395 L CA 1.164 56.162 54.840 0.264 0.000 0.799 395 L CB -0.525 41.592 42.059 0.097 0.000 0.926 395 L HN 0.363 nan 8.230 nan 0.000 0.457 396 H N -1.536 117.700 119.070 0.276 0.000 2.622 396 H HA 0.569 5.125 4.556 -0.000 0.000 0.363 396 H C -0.741 174.425 175.328 -0.269 0.000 1.151 396 H CA -0.431 55.674 56.048 0.095 0.000 1.184 396 H CB 1.630 31.447 29.762 0.092 0.000 1.643 396 H HN 0.409 nan 8.280 nan 0.000 0.531 397 S N 1.302 116.760 115.700 -0.404 0.000 2.661 397 S HA 0.880 5.350 4.470 -0.000 0.000 0.285 397 S C -1.083 173.326 174.600 -0.319 0.000 1.138 397 S CA -0.862 56.965 58.200 -0.621 0.000 0.855 397 S CB 2.526 65.038 63.200 -1.146 0.000 1.136 397 S HN 0.787 nan 8.310 nan 0.000 0.484 398 A N 0.485 123.149 122.820 -0.261 0.000 2.572 398 A HA 0.853 5.173 4.320 -0.000 0.000 0.295 398 A C -1.405 176.023 177.584 -0.259 0.000 1.072 398 A CA -0.743 51.139 52.037 -0.257 0.000 0.691 398 A CB 1.287 20.158 19.000 -0.214 0.000 1.291 398 A HN 1.287 nan 8.150 nan 0.000 0.404 399 I N 0.550 120.889 120.570 -0.386 0.000 2.569 399 I HA 0.712 4.882 4.170 -0.000 0.000 0.290 399 I C -2.008 173.812 176.117 -0.495 0.000 1.088 399 I CA -0.829 60.254 61.300 -0.362 0.000 1.047 399 I CB 1.431 39.203 38.000 -0.380 0.000 1.237 399 I HN 0.537 nan 8.210 nan 0.000 0.421 400 F N 5.752 125.564 119.950 -0.230 0.000 2.402 400 F HA 0.680 5.207 4.527 0.000 0.000 0.355 400 F C 0.278 175.968 175.800 -0.183 0.000 1.123 400 F CA -0.369 57.527 58.000 -0.173 0.000 1.021 400 F CB 1.901 40.815 39.000 -0.144 0.000 1.160 400 F HN 0.369 nan 8.300 nan 0.000 0.451 401 T N 1.794 116.332 114.554 -0.027 0.000 2.827 401 T HA 0.247 4.597 4.350 -0.000 0.000 0.328 401 T C -0.374 174.304 174.700 -0.037 0.000 1.598 401 T CA -0.700 61.370 62.100 -0.051 0.000 1.043 401 T CB 1.158 69.957 68.868 -0.115 0.000 1.447 401 T HN 0.496 nan 8.240 nan 0.000 0.491 402 N N 1.614 120.300 118.700 -0.023 0.000 2.203 402 N HA 0.130 4.870 4.740 -0.000 0.000 0.207 402 N C -0.702 174.797 175.510 -0.018 0.000 1.130 402 N CA -0.102 52.938 53.050 -0.018 0.000 0.861 402 N CB 0.548 39.032 38.487 -0.005 0.000 1.005 402 N HN 0.596 nan 8.380 nan 0.000 0.507 403 D N 1.063 121.451 120.400 -0.020 0.000 2.317 403 D HA 0.208 4.848 4.640 -0.000 0.000 0.234 403 D C 1.386 177.684 176.300 -0.004 0.000 1.112 403 D CA -0.385 53.610 54.000 -0.007 0.000 0.840 403 D CB 1.237 42.038 40.800 0.000 0.000 1.078 403 D HN -0.035 nan 8.370 nan 0.000 0.486 404 I N 3.489 124.058 120.570 -0.001 0.000 2.127 404 I HA -0.325 3.845 4.170 -0.000 0.000 0.241 404 I C 1.909 178.034 176.117 0.014 0.000 1.075 404 I CA 1.095 62.395 61.300 -0.000 0.000 1.334 404 I CB -0.209 37.790 38.000 -0.001 0.000 1.040 404 I HN 0.460 nan 8.210 nan 0.000 0.405 405 N N 0.617 119.329 118.700 0.021 0.000 2.120 405 N HA -0.190 4.550 4.740 -0.000 0.000 0.188 405 N C 1.782 177.330 175.510 0.063 0.000 1.024 405 N CA 1.145 54.214 53.050 0.032 0.000 0.852 405 N CB -0.048 38.455 38.487 0.026 0.000 1.003 405 N HN 0.318 nan 8.380 nan 0.000 0.424 406 K N 0.546 120.995 120.400 0.083 0.000 2.057 406 K HA -0.082 4.238 4.320 -0.000 0.000 0.206 406 K C 2.438 179.166 176.600 0.213 0.000 1.050 406 K CA 1.489 57.882 56.287 0.176 0.000 0.935 406 K CB -0.154 32.430 32.500 0.140 0.000 0.715 406 K HN 0.235 nan 8.250 nan 0.000 0.439 407 S N 1.659 117.406 115.700 0.078 0.000 2.370 407 S HA -0.136 4.334 4.470 -0.000 0.000 0.226 407 S C 2.078 176.724 174.600 0.078 0.000 1.033 407 S CA 1.030 59.253 58.200 0.039 0.000 1.011 407 S CB -0.672 62.510 63.200 -0.032 0.000 0.852 407 S HN 0.189 nan 8.310 nan 0.000 0.457 408 L N 1.464 122.722 121.223 0.058 0.000 2.109 408 L HA -0.009 4.331 4.340 -0.000 0.000 0.207 408 L C 2.923 179.825 176.870 0.053 0.000 1.086 408 L CA 1.612 56.477 54.840 0.041 0.000 0.760 408 L CB -0.585 41.486 42.059 0.020 0.000 0.910 408 L HN 0.411 nan 8.230 nan 0.000 0.437 409 K N 0.604 121.046 120.400 0.069 0.000 2.026 409 K HA -0.193 4.127 4.320 -0.000 0.000 0.208 409 K C 2.193 178.780 176.600 -0.021 0.000 1.048 409 K CA 1.637 57.931 56.287 0.011 0.000 0.929 409 K CB -0.211 32.285 32.500 -0.006 0.000 0.713 409 K HN 0.042 nan 8.250 nan 0.000 0.439 410 F N 1.255 121.194 119.950 -0.019 0.000 2.102 410 F HA -0.144 4.383 4.527 -0.000 0.000 0.298 410 F C 2.586 178.376 175.800 -0.017 0.000 1.105 410 F CA 1.491 59.480 58.000 -0.019 0.000 1.239 410 F CB -0.587 38.390 39.000 -0.037 0.000 0.991 410 F HN 0.179 nan 8.300 nan 0.000 0.474 411 A N -0.267 122.643 122.820 0.150 0.000 1.940 411 A HA -0.221 4.099 4.320 -0.000 0.000 0.219 411 A C 2.105 179.719 177.584 0.049 0.000 1.176 411 A CA 1.961 54.040 52.037 0.069 0.000 0.631 411 A CB -0.750 18.267 19.000 0.028 0.000 0.814 411 A HN 0.458 nan 8.150 nan 0.000 0.446 412 E N -0.513 119.704 120.200 0.030 0.000 2.107 412 E HA -0.119 4.231 4.350 -0.000 0.000 0.191 412 E C 1.200 177.803 176.600 0.006 0.000 0.982 412 E CA 1.030 57.436 56.400 0.010 0.000 0.809 412 E CB -0.084 29.613 29.700 -0.006 0.000 0.756 412 E HN 0.528 nan 8.360 nan 0.000 0.459 413 N N 0.064 118.758 118.700 -0.010 0.000 2.325 413 N HA 0.066 4.806 4.740 -0.000 0.000 0.182 413 N C 0.015 175.541 175.510 0.027 0.000 1.088 413 N CA 0.176 53.207 53.050 -0.031 0.000 0.879 413 N CB 0.420 38.837 38.487 -0.117 0.000 0.983 413 N HN 0.064 nan 8.380 nan 0.000 0.471 414 L N 1.812 123.098 121.223 0.105 0.000 2.361 414 L HA 0.095 4.435 4.340 -0.000 0.000 0.278 414 L C 0.361 177.410 176.870 0.299 0.000 1.113 414 L CA 0.063 55.066 54.840 0.272 0.000 0.849 414 L CB 0.505 42.739 42.059 0.293 0.000 1.155 414 L HN -0.093 nan 8.230 nan 0.000 0.452 415 E N 4.744 125.058 120.200 0.190 0.000 1.979 415 E HA 0.262 4.612 4.350 -0.000 0.000 0.285 415 E C -1.185 175.145 176.600 -0.451 0.000 1.188 415 E CA 0.001 56.333 56.400 -0.113 0.000 1.214 415 E CB 0.096 29.680 29.700 -0.193 0.000 1.210 415 E HN 0.273 nan 8.360 nan 0.000 0.477 416 F N -1.380 118.580 119.950 0.017 0.000 2.613 416 F HA 0.342 4.869 4.527 -0.000 0.000 0.310 416 F C 1.406 177.212 175.800 0.010 0.000 1.085 416 F CA -1.051 56.966 58.000 0.029 0.000 0.945 416 F CB 1.527 40.553 39.000 0.044 0.000 1.298 416 F HN 0.173 nan 8.300 nan 0.000 0.455 417 G N 0.545 109.462 108.800 0.196 0.000 2.448 417 G HA2 0.348 4.308 3.960 -0.000 0.000 0.218 417 G HA3 0.348 4.308 3.960 -0.000 0.000 0.218 417 G C 0.385 175.351 174.900 0.110 0.000 1.135 417 G CA 0.675 45.832 45.100 0.096 0.000 0.784 417 G HN 0.904 nan 8.290 nan 0.000 0.543 418 G N -1.235 107.652 108.800 0.145 0.000 2.682 418 G HA2 0.495 4.455 3.960 -0.000 0.000 0.300 418 G HA3 0.495 4.455 3.960 -0.000 0.000 0.300 418 G C -1.881 172.886 174.900 -0.221 0.000 1.391 418 G CA -0.358 44.639 45.100 -0.172 0.000 0.990 418 G HN 0.228 nan 8.290 nan 0.000 0.501 419 V N 1.674 121.473 119.914 -0.192 0.000 2.483 419 V HA 0.521 4.641 4.120 -0.000 0.000 0.297 419 V C -0.288 175.683 176.094 -0.206 0.000 1.027 419 V CA -0.720 61.475 62.300 -0.175 0.000 0.855 419 V CB 1.642 33.420 31.823 -0.076 0.000 0.995 419 V HN 0.626 nan 8.190 nan 0.000 0.424 420 V N 6.202 125.969 119.914 -0.245 0.000 2.417 420 V HA 0.534 4.653 4.120 -0.000 0.000 0.291 420 V C -0.190 175.697 176.094 -0.344 0.000 1.024 420 V CA -0.482 61.659 62.300 -0.265 0.000 0.861 420 V CB 1.775 33.466 31.823 -0.219 0.000 0.985 420 V HN 0.692 nan 8.190 nan 0.000 0.436 421 I N 4.977 125.344 120.570 -0.338 0.000 2.339 421 I HA 0.449 4.619 4.170 -0.000 0.000 0.290 421 I C 0.488 176.340 176.117 -0.441 0.000 0.994 421 I CA -0.265 60.813 61.300 -0.369 0.000 1.191 421 I CB 1.055 38.915 38.000 -0.233 0.000 1.343 421 I HN 0.698 nan 8.210 nan 0.000 0.458 422 N N 2.936 121.233 118.700 -0.671 0.000 2.782 422 N HA -0.200 4.540 4.740 -0.000 0.000 0.251 422 N C -0.657 174.602 175.510 -0.417 0.000 1.101 422 N CA 1.018 53.732 53.050 -0.560 0.000 0.764 422 N CB -0.923 37.454 38.487 -0.184 0.000 1.122 422 N HN 0.714 nan 8.380 nan 0.000 0.561 423 D N -1.272 118.765 120.400 -0.605 0.000 2.579 423 D HA 0.456 5.096 4.640 -0.000 0.000 0.257 423 D C -0.187 175.996 176.300 -0.195 0.000 1.176 423 D CA -0.007 53.883 54.000 -0.183 0.000 0.914 423 D CB 1.213 41.912 40.800 -0.168 0.000 1.431 423 D HN 0.020 nan 8.370 nan 0.000 0.454 424 S N -0.464 115.355 115.700 0.198 0.000 2.641 424 S HA 0.222 4.692 4.470 -0.000 0.000 0.261 424 S C 1.454 176.119 174.600 0.108 0.000 1.257 424 S CA 0.516 58.851 58.200 0.224 0.000 0.983 424 S CB 0.794 64.146 63.200 0.253 0.000 0.990 424 S HN 0.498 nan 8.310 nan 0.000 0.572 425 S N 0.260 116.022 115.700 0.103 0.000 2.440 425 S HA -0.071 4.399 4.470 -0.000 0.000 0.238 425 S C 1.121 175.873 174.600 0.254 0.000 1.010 425 S CA 0.323 58.610 58.200 0.145 0.000 0.972 425 S CB -0.614 62.648 63.200 0.103 0.000 0.774 425 S HN 0.665 nan 8.310 nan 0.000 0.501 426 L N 1.795 123.123 121.223 0.174 0.000 2.672 426 L HA 0.506 4.846 4.340 -0.000 0.000 0.238 426 L C -0.834 176.144 176.870 0.181 0.000 1.392 426 L CA -0.226 54.690 54.840 0.127 0.000 1.238 426 L CB -1.647 40.463 42.059 0.085 0.000 1.548 426 L HN 0.416 nan 8.230 nan 0.000 0.423 427 F N 2.439 122.436 119.950 0.078 0.000 2.518 427 F HA 0.570 5.097 4.527 -0.000 0.000 0.323 427 F C -0.357 175.470 175.800 0.045 0.000 1.129 427 F CA -0.722 57.297 58.000 0.032 0.000 0.920 427 F CB 0.958 39.964 39.000 0.010 0.000 1.160 427 F HN 0.247 nan 8.300 nan 0.000 0.440 428 R N 6.008 125.925 120.500 -0.972 0.000 2.512 428 R HA 0.234 4.574 4.340 -0.000 0.000 0.291 428 R C -1.726 173.975 176.300 -0.998 0.000 1.097 428 R CA -0.611 54.977 56.100 -0.854 0.000 0.940 428 R CB 1.657 31.455 30.300 -0.837 0.000 1.198 428 R HN 0.877 nan 8.270 nan 0.000 0.429 429 Q N 3.256 122.562 119.800 -0.823 0.000 2.279 429 Q HA 0.077 4.417 4.340 -0.000 0.000 0.256 429 Q C -0.095 175.781 176.000 -0.207 0.000 0.937 429 Q CA -0.352 55.213 55.803 -0.397 0.000 0.933 429 Q CB 1.397 30.099 28.738 -0.060 0.000 1.189 429 Q HN 0.566 nan 8.270 nan 0.000 0.417 430 D N 2.295 122.613 120.400 -0.136 0.000 2.221 430 D HA -0.176 4.464 4.640 -0.000 0.000 0.204 430 D C 1.013 177.367 176.300 0.091 0.000 0.982 430 D CA 1.172 55.160 54.000 -0.019 0.000 0.857 430 D CB 0.153 40.985 40.800 0.052 0.000 0.934 430 D HN 0.681 nan 8.370 nan 0.000 0.475 431 N N 0.547 119.304 118.700 0.095 0.000 2.383 431 N HA -0.071 4.669 4.740 -0.000 0.000 0.192 431 N C 0.561 176.209 175.510 0.229 0.000 1.141 431 N CA -0.085 53.071 53.050 0.176 0.000 0.851 431 N CB -0.570 38.018 38.487 0.168 0.000 0.976 431 N HN 0.298 nan 8.380 nan 0.000 0.465 432 M N -0.381 119.305 119.600 0.143 0.000 2.342 432 M HA 0.567 5.047 4.480 -0.000 0.000 0.332 432 M C -2.591 173.702 176.300 -0.012 0.000 1.166 432 M CA -1.856 53.511 55.300 0.111 0.000 1.086 432 M CB 1.263 33.916 32.600 0.087 0.000 1.541 432 M HN -0.273 nan 8.290 nan 0.000 0.462 433 P HA 0.140 nan 4.420 nan 0.000 0.271 433 P C -1.651 175.552 177.300 -0.161 0.000 1.220 433 P CA 0.351 63.007 63.100 -0.739 0.000 0.768 433 P CB 0.113 31.120 31.700 -1.156 0.000 0.848 434 F N 3.363 123.169 119.950 -0.240 0.000 2.539 434 F HA 0.711 5.238 4.527 -0.000 0.000 0.318 434 F C -0.240 175.492 175.800 -0.113 0.000 1.135 434 F CA 0.102 58.024 58.000 -0.129 0.000 0.915 434 F CB 1.980 40.878 39.000 -0.169 0.000 1.176 434 F HN 0.644 nan 8.300 nan 0.000 0.440 435 G N 2.411 110.748 108.800 -0.771 0.000 2.320 435 G HA2 0.490 4.450 3.960 -0.000 0.000 0.296 435 G HA3 0.490 4.450 3.960 -0.000 0.000 0.296 435 G C -1.620 173.032 174.900 -0.413 0.000 1.306 435 G CA -0.208 44.474 45.100 -0.698 0.000 0.836 435 G HN 1.073 nan 8.290 nan 0.000 0.517 436 G N -1.495 107.145 108.800 -0.267 0.000 2.537 436 G HA2 0.898 4.858 3.960 -0.000 0.000 0.308 436 G HA3 0.898 4.858 3.960 -0.000 0.000 0.308 436 G C -0.074 174.779 174.900 -0.078 0.000 1.237 436 G CA 0.200 45.228 45.100 -0.120 0.000 0.968 436 G HN 1.788 nan 8.290 nan 0.000 0.481 437 V N -1.863 118.015 119.914 -0.060 0.000 3.302 437 V HA 0.784 4.904 4.120 -0.000 0.000 0.304 437 V C 0.916 176.966 176.094 -0.073 0.000 1.209 437 V CA -0.463 61.794 62.300 -0.071 0.000 1.032 437 V CB 0.837 32.609 31.823 -0.084 0.000 1.219 437 V HN 1.078 nan 8.190 nan 0.000 0.469 438 K N -1.018 119.332 120.400 -0.083 0.000 1.867 438 K HA -0.219 4.101 4.320 -0.000 0.000 0.140 438 K C 0.873 177.452 176.600 -0.036 0.000 1.408 438 K CA 1.796 58.035 56.287 -0.080 0.000 0.461 438 K CB -1.155 31.271 32.500 -0.124 0.000 0.594 438 K HN 0.759 nan 8.250 nan 0.000 0.888 439 K N 1.166 121.559 120.400 -0.012 0.000 2.476 439 K HA 0.122 4.442 4.320 -0.000 0.000 0.196 439 K C 1.044 177.733 176.600 0.148 0.000 1.025 439 K CA 0.469 56.786 56.287 0.049 0.000 1.138 439 K CB 0.461 32.965 32.500 0.007 0.000 0.860 439 K HN 0.282 nan 8.250 nan 0.000 0.515 440 S N 0.087 115.853 115.700 0.110 0.000 2.556 440 S HA 0.180 4.650 4.470 -0.000 0.000 0.216 440 S C 0.707 175.310 174.600 0.006 0.000 0.970 440 S CA 0.081 58.333 58.200 0.087 0.000 0.912 440 S CB 0.763 64.008 63.200 0.075 0.000 0.790 440 S HN 0.521 nan 8.310 nan 0.000 0.504 441 G N 0.424 109.222 108.800 -0.004 0.000 2.316 441 G HA2 0.473 4.433 3.960 -0.000 0.000 0.296 441 G HA3 0.473 4.433 3.960 -0.000 0.000 0.296 441 G C -2.346 172.538 174.900 -0.027 0.000 1.399 441 G CA -0.909 44.174 45.100 -0.028 0.000 0.833 441 G HN 0.142 nan 8.290 nan 0.000 0.565 442 L N 0.499 121.709 121.223 -0.022 0.000 2.436 442 L HA 0.721 5.061 4.340 -0.000 0.000 0.268 442 L C 0.736 177.592 176.870 -0.024 0.000 0.974 442 L CA 0.139 54.967 54.840 -0.020 0.000 0.826 442 L CB 1.925 43.982 42.059 -0.003 0.000 1.291 442 L HN 2.039 nan 8.230 nan 0.000 0.406 443 G N 2.311 111.094 108.800 -0.027 0.000 2.829 443 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.628 443 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.628 443 G C -1.192 173.679 174.900 -0.050 0.000 1.412 443 G CA -0.853 44.235 45.100 -0.020 0.000 0.864 443 G HN 0.483 nan 8.290 nan 0.000 0.544 444 R N 0.409 120.894 120.500 -0.025 0.000 2.686 444 R HA 0.573 4.913 4.340 -0.000 0.000 0.286 444 R C 0.263 176.578 176.300 0.025 0.000 0.969 444 R CA -0.680 55.387 56.100 -0.054 0.000 0.898 444 R CB 1.793 32.028 30.300 -0.109 0.000 1.183 444 R HN 0.784 nan 8.270 nan 0.000 0.456 445 E N -0.073 120.142 120.200 0.025 0.000 2.518 445 E HA 0.673 5.023 4.350 -0.000 0.000 0.248 445 E C -0.450 176.230 176.600 0.132 0.000 1.028 445 E CA -0.971 55.476 56.400 0.078 0.000 0.922 445 E CB 1.395 31.106 29.700 0.017 0.000 1.299 445 E HN 0.690 nan 8.360 nan 0.000 0.457 446 G N -0.662 108.211 108.800 0.122 0.000 3.055 446 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.686 446 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.686 446 G C 0.390 175.450 174.900 0.266 0.000 1.087 446 G CA -0.373 44.893 45.100 0.276 0.000 0.779 446 G HN 0.295 nan 8.290 nan 0.000 0.599 447 V N 3.095 123.116 119.914 0.177 0.000 2.252 447 V HA -0.237 3.883 4.120 -0.000 0.000 0.249 447 V C 3.032 179.030 176.094 -0.160 0.000 1.056 447 V CA 2.986 65.299 62.300 0.023 0.000 1.022 447 V CB -0.547 31.287 31.823 0.019 0.000 0.641 447 V HN 0.910 nan 8.190 nan 0.000 0.445 448 K N -1.065 119.082 120.400 -0.421 0.000 2.074 448 K HA -0.232 4.088 4.320 -0.000 0.000 0.209 448 K C 2.152 178.395 176.600 -0.596 0.000 1.048 448 K CA 2.182 57.974 56.287 -0.825 0.000 0.926 448 K CB -0.282 31.459 32.500 -1.264 0.000 0.713 448 K HN 0.573 nan 8.250 nan 0.000 0.444 449 Y N -0.069 120.155 120.300 -0.126 0.000 2.220 449 Y HA -0.035 4.515 4.550 -0.000 0.000 0.291 449 Y C 2.398 178.269 175.900 -0.049 0.000 1.129 449 Y CA 0.937 58.999 58.100 -0.064 0.000 1.161 449 Y CB -0.613 37.830 38.460 -0.028 0.000 0.997 449 Y HN 0.131 nan 8.280 nan 0.000 0.522 450 A N 0.182 123.055 122.820 0.088 0.000 1.933 450 A HA -0.220 4.100 4.320 -0.000 0.000 0.218 450 A C 2.235 179.809 177.584 -0.017 0.000 1.175 450 A CA 1.923 53.985 52.037 0.040 0.000 0.628 450 A CB -0.854 18.174 19.000 0.047 0.000 0.814 450 A HN 0.468 nan 8.150 nan 0.000 0.444 451 M N -0.863 118.692 119.600 -0.076 0.000 2.159 451 M HA -0.199 4.281 4.480 -0.000 0.000 0.263 451 M C 2.011 178.248 176.300 -0.104 0.000 1.063 451 M CA 1.794 57.028 55.300 -0.110 0.000 1.110 451 M CB -0.439 32.055 32.600 -0.177 0.000 1.374 451 M HN 0.497 nan 8.290 nan 0.000 0.411 452 E N 0.015 120.161 120.200 -0.090 0.000 2.077 452 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 452 E C 1.942 178.538 176.600 -0.006 0.000 0.989 452 E CA 0.999 57.373 56.400 -0.043 0.000 0.800 452 E CB -0.055 29.634 29.700 -0.018 0.000 0.746 452 E HN 0.496 nan 8.360 nan 0.000 0.452 453 E N 0.176 120.381 120.200 0.009 0.000 2.150 453 E HA -0.107 4.243 4.350 -0.000 0.000 0.193 453 E C 1.683 178.292 176.600 0.014 0.000 0.985 453 E CA 0.817 57.229 56.400 0.021 0.000 0.814 453 E CB -0.049 29.669 29.700 0.031 0.000 0.752 453 E HN 0.385 nan 8.360 nan 0.000 0.466 454 M N 0.940 120.540 119.600 -0.000 0.000 2.494 454 M HA 0.038 4.518 4.480 -0.000 0.000 0.232 454 M C 0.303 176.598 176.300 -0.007 0.000 1.137 454 M CA 0.008 55.309 55.300 0.001 0.000 1.012 454 M CB 0.317 32.915 32.600 -0.002 0.000 1.567 454 M HN -0.088 nan 8.290 nan 0.000 0.486 455 S N -0.978 114.714 115.700 -0.014 0.000 2.627 455 S HA 0.610 5.080 4.470 -0.000 0.000 0.283 455 S C -0.802 173.800 174.600 0.003 0.000 1.127 455 S CA -1.132 57.059 58.200 -0.015 0.000 0.863 455 S CB 1.881 65.050 63.200 -0.051 0.000 1.121 455 S HN 0.118 nan 8.310 nan 0.000 0.479 456 N N 0.489 119.195 118.700 0.010 0.000 2.370 456 N HA 0.510 5.250 4.740 -0.000 0.000 0.303 456 N C -0.772 174.749 175.510 0.019 0.000 1.103 456 N CA -0.579 52.482 53.050 0.018 0.000 0.848 456 N CB 1.394 39.893 38.487 0.020 0.000 1.235 456 N HN 0.653 nan 8.380 nan 0.000 0.496 457 I N 0.844 121.427 120.570 0.021 0.000 2.575 457 I HA 0.113 4.283 4.170 -0.000 0.000 0.285 457 I C 0.825 176.943 176.117 0.001 0.000 1.085 457 I CA -0.033 61.280 61.300 0.020 0.000 1.403 457 I CB 0.655 38.669 38.000 0.023 0.000 1.409 457 I HN 0.211 nan 8.210 nan 0.000 0.557 458 K N 4.562 124.954 120.400 -0.013 0.000 2.323 458 K HA 0.427 4.747 4.320 -0.000 0.000 0.259 458 K C -1.087 175.454 176.600 -0.099 0.000 0.947 458 K CA -0.465 55.794 56.287 -0.048 0.000 0.819 458 K CB 1.417 33.888 32.500 -0.048 0.000 1.109 458 K HN 0.550 nan 8.250 nan 0.000 0.429 459 T N 5.335 119.822 114.554 -0.111 0.000 2.743 459 T HA 0.397 4.747 4.350 -0.000 0.000 0.292 459 T C -0.042 174.517 174.700 -0.235 0.000 0.972 459 T CA -0.443 61.561 62.100 -0.160 0.000 0.967 459 T CB 0.184 68.997 68.868 -0.091 0.000 0.926 459 T HN 0.439 nan 8.240 nan 0.000 0.459 460 I N 4.149 124.452 120.570 -0.445 0.000 2.354 460 I HA 0.465 4.635 4.170 -0.000 0.000 0.292 460 I C -0.662 175.249 176.117 -0.344 0.000 0.989 460 I CA -0.908 60.097 61.300 -0.492 0.000 1.188 460 I CB 1.439 38.917 38.000 -0.871 0.000 1.342 460 I HN 0.461 nan 8.210 nan 0.000 0.457 461 I N 7.439 127.923 120.570 -0.143 0.000 2.410 461 I HA 0.369 4.539 4.170 -0.000 0.000 0.286 461 I C -0.360 175.767 176.117 0.017 0.000 1.009 461 I CA -0.049 61.228 61.300 -0.038 0.000 1.111 461 I CB 1.364 39.347 38.000 -0.028 0.000 1.262 461 I HN 0.355 nan 8.210 nan 0.000 0.443 462 I N 5.220 125.836 120.570 0.077 0.000 2.307 462 I HA 0.281 4.451 4.170 -0.000 0.000 0.289 462 I C -0.025 176.125 176.117 0.056 0.000 1.021 462 I CA -0.205 61.143 61.300 0.081 0.000 1.224 462 I CB 0.921 38.998 38.000 0.127 0.000 1.376 462 I HN 0.491 nan 8.210 nan 0.000 0.470 463 S N 6.382 122.104 115.700 0.037 0.000 2.499 463 S HA 0.283 4.753 4.470 -0.000 0.000 0.275 463 S C -0.089 174.527 174.600 0.026 0.000 1.257 463 S CA -0.732 57.485 58.200 0.027 0.000 1.050 463 S CB 0.444 63.655 63.200 0.018 0.000 0.937 463 S HN 0.435 nan 8.310 nan 0.000 0.490 464 K N 2.169 122.584 120.400 0.024 0.000 2.172 464 K HA 0.572 4.892 4.320 -0.000 0.000 0.276 464 K C 0.468 177.077 176.600 0.015 0.000 1.013 464 K CA -0.497 55.802 56.287 0.020 0.000 0.913 464 K CB 1.067 33.579 32.500 0.020 0.000 1.055 464 K HN 0.650 nan 8.250 nan 0.000 0.461 465 A N 0.000 122.828 122.820 0.013 0.000 2.254 465 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 465 A CA 0.000 52.043 52.037 0.010 0.000 0.836 465 A CB 0.000 19.006 19.000 0.009 0.000 0.831 465 A HN 0.000 nan 8.150 nan 0.000 0.486