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 3bcc_1_B DATA FIRST_RESID 18 DATA SEQUENCE PPHPQDLEIT KLPNGLVIAS LENYSPGSTI GVFIKAGSRY ENSSNLGTSH DATA SEQUENCE LLRLASSLTT KGASSFKITR GIEAVGGKLS VESTRENMAY TVECLRDDVE DATA SEQUENCE ILMEFLLNVT TAPEFRPWEV ADLQPQLKID KAVAFQNPQT HVIENLHAAA DATA SEQUENCE YRNALADSLY CPDYRIGKVT SVELHDFVQN HFTSARMALV GLGVSHPVLK DATA SEQUENCE NVAEQLLNIR GGLGLSGAKA KYRGGEIREQ NGDSLVHAAI VAESAAIGGA DATA SEQUENCE EANAFSVLQH VLGANPHVKR GXXXXXXXXX XXXXXXXNPF DVSAFNASYS DATA SEQUENCE DSGLFGFYTI SQAAYAGQVI KAAYNQVKTI AQGNVSNENV QAAKNKLKAK DATA SEQUENCE YLMSVESSEG FLEEVGSQAL AAGSYNPPST VLQQIDAVAD ADVIKAAKKF DATA SEQUENCE VSRQKSMAAS GNLGHTPFVD EL 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 18 P HA 0.000 nan 4.420 nan 0.000 0.216 18 P C 0.000 177.229 177.300 -0.119 0.000 1.155 18 P CA 0.000 63.023 63.100 -0.129 0.000 0.800 18 P CB 0.000 nan 31.700 nan 0.000 0.726 19 P HA 0.528 nan 4.420 nan 0.000 0.534 19 P C 0.491 177.700 177.300 -0.152 0.000 1.114 19 P CA 2.301 65.330 63.100 -0.119 0.000 2.495 19 P CB 0.032 nan 31.700 nan 0.000 1.152 20 H N -0.932 117.981 119.070 -0.263 0.000 3.132 20 H HA -0.054 4.502 4.556 0.000 0.000 0.237 20 H C -1.648 173.589 175.328 -0.151 0.000 1.189 20 H CA 0.678 56.538 56.048 -0.313 0.000 1.129 20 H CB -3.084 26.563 29.762 -0.192 0.000 1.225 20 H HN 0.743 nan 8.280 nan 0.000 0.323 21 P HA 0.553 nan 4.420 nan 0.000 0.304 21 P C -0.654 176.652 177.300 0.010 0.000 1.366 21 P CA -0.205 62.879 63.100 -0.027 0.000 0.859 21 P CB 1.851 33.538 31.700 -0.023 0.000 0.961 22 Q N 2.677 122.509 119.800 0.054 0.000 3.412 22 Q HA 0.149 4.489 4.340 0.000 0.000 0.219 22 Q C -0.947 175.099 176.000 0.077 0.000 0.913 22 Q CA -0.450 55.401 55.803 0.080 0.000 0.722 22 Q CB 0.535 29.357 28.738 0.139 0.000 1.385 22 Q HN 0.397 nan 8.270 nan 0.000 0.461 23 D N 3.742 124.181 120.400 0.066 0.000 3.450 23 D HA -0.158 4.482 4.640 0.000 0.000 0.202 23 D C 0.367 176.704 176.300 0.062 0.000 1.070 23 D CA 0.939 54.980 54.000 0.067 0.000 0.743 23 D CB 0.389 41.230 40.800 0.069 0.000 1.157 23 D HN 0.587 nan 8.370 nan 0.000 0.557 24 L N -0.028 121.209 121.223 0.023 0.000 2.623 24 L HA 0.166 4.506 4.340 0.000 0.000 0.281 24 L C 0.407 177.306 176.870 0.047 0.000 1.150 24 L CA -0.182 54.651 54.840 -0.012 0.000 0.965 24 L CB -0.385 41.568 42.059 -0.177 0.000 1.303 24 L HN 0.088 nan 8.230 nan 0.000 0.467 25 E N 4.633 124.927 120.200 0.156 0.000 2.360 25 E HA 0.455 4.806 4.350 0.000 0.000 0.269 25 E C -0.511 176.278 176.600 0.315 0.000 1.022 25 E CA -0.113 56.425 56.400 0.229 0.000 0.887 25 E CB 1.561 31.399 29.700 0.231 0.000 0.990 25 E HN 0.614 nan 8.360 nan 0.000 0.426 26 I N 2.129 122.825 120.570 0.209 0.000 2.466 26 I HA 0.204 4.374 4.170 0.000 0.000 0.289 26 I C -0.532 175.669 176.117 0.139 0.000 1.026 26 I CA -0.609 60.802 61.300 0.186 0.000 1.078 26 I CB 2.001 40.052 38.000 0.085 0.000 1.249 26 I HN 0.469 nan 8.210 nan 0.000 0.429 27 T N 1.871 116.520 114.554 0.158 0.000 3.077 27 T HA 0.256 4.606 4.350 0.000 0.000 0.359 27 T C -0.462 174.272 174.700 0.058 0.000 1.108 27 T CA -0.899 61.240 62.100 0.066 0.000 1.170 27 T CB 0.858 69.724 68.868 -0.004 0.000 1.045 27 T HN 0.566 nan 8.240 nan 0.000 0.505 28 K N 3.307 123.729 120.400 0.035 0.000 2.402 28 K HA 0.401 4.721 4.320 0.000 0.000 0.279 28 K C 0.664 177.274 176.600 0.016 0.000 1.082 28 K CA -0.281 56.020 56.287 0.023 0.000 1.080 28 K CB -0.390 32.119 32.500 0.015 0.000 0.899 28 K HN 0.744 nan 8.250 nan 0.000 0.469 29 L N 4.998 126.231 121.223 0.017 0.000 2.474 29 L HA 0.186 4.526 4.340 0.000 0.000 0.259 29 L C -0.809 176.063 176.870 0.004 0.000 1.232 29 L CA -0.800 54.047 54.840 0.011 0.000 0.821 29 L CB -0.822 41.244 42.059 0.011 0.000 1.108 29 L HN 0.768 nan 8.230 nan 0.000 0.495 30 P HA -0.117 nan 4.420 nan 0.000 0.229 30 P C 0.380 177.678 177.300 -0.002 0.000 1.150 30 P CA 1.437 64.536 63.100 -0.001 0.000 0.765 30 P CB 0.219 31.918 31.700 -0.002 0.000 0.783 31 N N 0.033 118.732 118.700 -0.003 0.000 2.319 31 N HA 0.044 4.784 4.740 0.000 0.000 0.189 31 N C 1.652 177.159 175.510 -0.007 0.000 1.042 31 N CA 1.749 54.796 53.050 -0.006 0.000 0.879 31 N CB -0.309 38.174 38.487 -0.007 0.000 1.052 31 N HN 0.267 nan 8.380 nan 0.000 0.446 32 G N -0.002 108.795 108.800 -0.005 0.000 2.789 32 G HA2 -0.079 3.881 3.960 0.000 0.000 0.218 32 G HA3 -0.079 3.881 3.960 0.000 0.000 0.218 32 G C -0.840 174.055 174.900 -0.008 0.000 0.980 32 G CA -0.510 44.586 45.100 -0.006 0.000 0.848 32 G HN 0.188 nan 8.290 nan 0.000 0.591 33 L N 2.851 124.071 121.223 -0.005 0.000 2.356 33 L HA 0.622 4.962 4.340 0.000 0.000 0.282 33 L C 0.521 177.392 176.870 0.002 0.000 1.132 33 L CA -0.711 54.126 54.840 -0.005 0.000 0.923 33 L CB 0.668 42.725 42.059 -0.004 0.000 1.278 33 L HN 0.006 nan 8.230 nan 0.000 0.436 34 V N 6.584 126.494 119.914 -0.005 0.000 2.529 34 V HA 0.068 4.189 4.120 0.000 0.000 0.292 34 V C 0.694 176.782 176.094 -0.009 0.000 1.028 34 V CA 0.265 62.563 62.300 -0.004 0.000 1.074 34 V CB 0.380 32.189 31.823 -0.023 0.000 0.958 34 V HN 0.506 nan 8.190 nan 0.000 0.481 35 I N 5.037 125.616 120.570 0.014 0.000 2.412 35 I HA 0.500 4.670 4.170 0.000 0.000 0.279 35 I C 0.448 176.495 176.117 -0.117 0.000 1.063 35 I CA -0.165 61.126 61.300 -0.015 0.000 1.193 35 I CB 0.981 39.025 38.000 0.073 0.000 1.370 35 I HN 0.669 nan 8.210 nan 0.000 0.479 36 A N 4.869 127.590 122.820 -0.165 0.000 2.274 36 A HA 0.753 5.073 4.320 0.000 0.000 0.309 36 A C 0.294 177.701 177.584 -0.296 0.000 1.226 36 A CA -0.286 51.618 52.037 -0.221 0.000 0.853 36 A CB 0.785 19.680 19.000 -0.176 0.000 1.146 36 A HN 0.675 nan 8.150 nan 0.000 0.518 37 S N 1.415 116.888 115.700 -0.377 0.000 2.894 37 S HA 0.861 5.331 4.470 0.000 0.000 0.298 37 S C -0.711 173.816 174.600 -0.122 0.000 1.054 37 S CA -0.379 57.661 58.200 -0.266 0.000 0.903 37 S CB 1.155 64.146 63.200 -0.349 0.000 1.356 37 S HN 2.029 nan 8.310 nan 0.000 0.626 38 L N 0.497 121.698 121.223 -0.038 0.000 4.934 38 L HA 0.360 4.701 4.340 0.000 0.000 0.234 38 L C -1.151 175.765 176.870 0.076 0.000 1.125 38 L CA 0.022 54.883 54.840 0.037 0.000 1.318 38 L CB -0.088 42.009 42.059 0.064 0.000 1.793 38 L HN 0.914 nan 8.230 nan 0.000 0.646 39 E N 2.236 122.486 120.200 0.083 0.000 2.059 39 E HA 0.200 4.550 4.350 0.000 0.000 0.262 39 E C 0.939 177.666 176.600 0.212 0.000 1.230 39 E CA 0.840 57.290 56.400 0.083 0.000 0.951 39 E CB 0.388 30.120 29.700 0.053 0.000 1.038 39 E HN 0.621 nan 8.360 nan 0.000 0.425 40 N N 3.330 122.139 118.700 0.181 0.000 2.280 40 N HA -0.056 4.684 4.740 0.000 0.000 0.192 40 N C -0.421 175.289 175.510 0.334 0.000 1.109 40 N CA -0.139 53.041 53.050 0.217 0.000 0.855 40 N CB -0.137 38.415 38.487 0.109 0.000 0.974 40 N HN 0.464 nan 8.380 nan 0.000 0.482 41 Y N -1.397 118.912 120.300 0.015 0.000 4.841 41 Y HA -0.290 4.260 4.550 0.000 0.000 0.242 41 Y C 0.626 176.532 175.900 0.010 0.000 1.002 41 Y CA 0.376 58.483 58.100 0.011 0.000 2.011 41 Y CB -2.395 36.068 38.460 0.005 0.000 1.554 41 Y HN 0.271 nan 8.280 nan 0.000 0.618 42 S N 1.717 117.474 115.700 0.095 0.000 2.572 42 S HA 0.191 4.661 4.470 0.000 0.000 0.279 42 S C -0.148 174.469 174.600 0.028 0.000 1.341 42 S CA -0.539 57.697 58.200 0.061 0.000 1.043 42 S CB 0.924 64.155 63.200 0.052 0.000 0.887 42 S HN 0.228 nan 8.310 nan 0.000 0.516 43 P HA 0.040 nan 4.420 nan 0.000 0.216 43 P C 0.573 177.876 177.300 0.006 0.000 1.153 43 P CA 0.858 63.965 63.100 0.012 0.000 0.848 43 P CB -0.347 31.363 31.700 0.016 0.000 0.787 44 G N 0.709 109.518 108.800 0.015 0.000 2.347 44 G HA2 0.421 4.381 3.960 0.000 0.000 0.314 44 G HA3 0.421 4.381 3.960 0.000 0.000 0.314 44 G C -0.107 174.807 174.900 0.023 0.000 1.126 44 G CA -0.137 44.971 45.100 0.015 0.000 0.929 44 G HN 0.292 nan 8.290 nan 0.000 0.441 45 S N 0.804 116.514 115.700 0.016 0.000 2.690 45 S HA 0.850 5.320 4.470 0.000 0.000 0.291 45 S C 0.002 174.617 174.600 0.026 0.000 1.138 45 S CA -0.455 57.759 58.200 0.023 0.000 1.013 45 S CB 2.000 65.204 63.200 0.005 0.000 1.053 45 S HN 1.169 nan 8.310 nan 0.000 0.539 46 T N -0.789 113.784 114.554 0.032 0.000 3.109 46 T HA 0.584 4.934 4.350 0.000 0.000 0.311 46 T C -0.666 174.047 174.700 0.023 0.000 1.011 46 T CA -0.755 61.361 62.100 0.026 0.000 1.026 46 T CB 0.083 68.968 68.868 0.029 0.000 1.047 46 T HN 0.622 nan 8.240 nan 0.000 0.448 47 I N 2.563 123.145 120.570 0.020 0.000 2.499 47 I HA 0.715 4.885 4.170 0.000 0.000 0.296 47 I C 0.873 177.005 176.117 0.025 0.000 0.992 47 I CA -0.727 60.587 61.300 0.024 0.000 1.297 47 I CB 1.655 39.668 38.000 0.022 0.000 1.410 47 I HN 0.982 nan 8.210 nan 0.000 0.507 48 G N 4.071 112.902 108.800 0.051 0.000 2.739 48 G HA2 0.502 4.462 3.960 0.000 0.000 0.292 48 G HA3 0.502 4.462 3.960 0.000 0.000 0.292 48 G C -1.399 173.550 174.900 0.081 0.000 1.444 48 G CA -0.305 44.798 45.100 0.005 0.000 1.144 48 G HN 0.309 nan 8.290 nan 0.000 0.550 49 V N 3.353 123.271 119.914 0.007 0.000 2.304 49 V HA 0.351 4.471 4.120 0.000 0.000 0.262 49 V C -0.449 175.654 176.094 0.016 0.000 1.061 49 V CA -0.515 61.814 62.300 0.049 0.000 0.872 49 V CB -0.533 31.275 31.823 -0.025 0.000 1.077 49 V HN 0.499 nan 8.190 nan 0.000 0.480 50 F N 4.949 124.878 119.950 -0.035 0.000 2.382 50 F HA 0.646 5.173 4.527 0.000 0.000 0.331 50 F C 0.429 176.161 175.800 -0.114 0.000 1.121 50 F CA -0.631 57.345 58.000 -0.040 0.000 1.183 50 F CB 0.787 39.766 39.000 -0.036 0.000 1.207 50 F HN 0.213 nan 8.300 nan 0.000 0.555 51 I N 0.891 121.483 120.570 0.037 0.000 2.994 51 I HA 0.255 4.425 4.170 0.000 0.000 0.306 51 I C -0.074 175.987 176.117 -0.093 0.000 1.195 51 I CA -0.993 60.213 61.300 -0.157 0.000 1.001 51 I CB 2.580 40.260 38.000 -0.533 0.000 1.244 51 I HN 0.460 nan 8.210 nan 0.000 0.437 52 K N 2.571 122.903 120.400 -0.113 0.000 2.708 52 K HA 0.402 4.722 4.320 0.000 0.000 0.219 52 K C 0.266 176.788 176.600 -0.129 0.000 1.068 52 K CA -0.147 56.120 56.287 -0.034 0.000 1.212 52 K CB 0.378 32.890 32.500 0.020 0.000 0.978 52 K HN 0.636 nan 8.250 nan 0.000 0.475 53 A N 0.566 123.267 122.820 -0.200 0.000 2.301 53 A HA 0.821 5.141 4.320 0.000 0.000 0.287 53 A C 0.596 178.192 177.584 0.020 0.000 1.274 53 A CA 0.229 52.129 52.037 -0.228 0.000 0.865 53 A CB 0.421 19.379 19.000 -0.070 0.000 1.324 53 A HN 0.374 nan 8.150 nan 0.000 0.508 54 G N -2.573 106.353 108.800 0.210 0.000 2.369 54 G HA2 0.401 4.361 3.960 0.000 0.000 0.295 54 G HA3 0.401 4.361 3.960 0.000 0.000 0.295 54 G C 0.169 175.242 174.900 0.288 0.000 1.298 54 G CA 0.439 45.675 45.100 0.227 0.000 0.940 54 G HN 1.803 nan 8.290 nan 0.000 0.536 55 S N -0.673 115.096 115.700 0.115 0.000 2.710 55 S HA 0.135 4.605 4.470 0.000 0.000 0.224 55 S C 1.575 176.229 174.600 0.091 0.000 0.948 55 S CA 0.732 58.965 58.200 0.055 0.000 0.949 55 S CB 0.241 63.407 63.200 -0.056 0.000 0.778 55 S HN 0.682 nan 8.310 nan 0.000 0.498 56 R N 0.350 120.967 120.500 0.195 0.000 2.223 56 R HA 0.105 4.446 4.340 0.000 0.000 0.198 56 R C -0.012 176.279 176.300 -0.015 0.000 0.984 56 R CA 0.635 56.733 56.100 -0.003 0.000 1.018 56 R CB -0.056 30.146 30.300 -0.164 0.000 0.945 56 R HN 0.568 nan 8.270 nan 0.000 0.479 57 Y N 1.086 121.483 120.300 0.162 0.000 2.583 57 Y HA 0.329 4.879 4.550 0.000 0.000 0.294 57 Y C -0.134 175.923 175.900 0.260 0.000 1.170 57 Y CA -0.446 57.798 58.100 0.241 0.000 1.265 57 Y CB 0.067 38.734 38.460 0.346 0.000 1.119 57 Y HN -0.122 nan 8.280 nan 0.000 0.522 58 E N 0.629 121.002 120.200 0.288 0.000 2.248 58 E HA 0.258 4.608 4.350 0.000 0.000 0.272 58 E C -0.311 176.376 176.600 0.144 0.000 1.008 58 E CA -0.668 55.850 56.400 0.197 0.000 0.856 58 E CB 0.958 30.708 29.700 0.085 0.000 1.120 58 E HN 0.250 nan 8.360 nan 0.000 0.397 59 N N 0.077 118.855 118.700 0.130 0.000 2.563 59 N HA 0.038 4.778 4.740 0.000 0.000 0.288 59 N C 0.990 176.556 175.510 0.094 0.000 1.246 59 N CA -0.139 52.975 53.050 0.107 0.000 0.946 59 N CB 1.038 39.591 38.487 0.110 0.000 1.213 59 N HN 0.473 nan 8.380 nan 0.000 0.578 60 S N -0.905 114.849 115.700 0.089 0.000 2.440 60 S HA -0.133 4.337 4.470 0.000 0.000 0.240 60 S C 0.943 175.616 174.600 0.122 0.000 1.014 60 S CA 0.986 59.245 58.200 0.099 0.000 0.980 60 S CB -0.395 62.854 63.200 0.081 0.000 0.775 60 S HN 0.626 nan 8.310 nan 0.000 0.499 61 S N 1.049 116.810 115.700 0.102 0.000 2.766 61 S HA 0.514 4.984 4.470 0.000 0.000 0.307 61 S C 0.464 175.105 174.600 0.068 0.000 1.121 61 S CA -0.257 58.001 58.200 0.096 0.000 0.980 61 S CB 0.902 64.154 63.200 0.087 0.000 1.159 61 S HN 0.876 nan 8.310 nan 0.000 0.546 62 N N -1.334 117.389 118.700 0.039 0.000 2.857 62 N HA -0.228 4.512 4.740 0.000 0.000 0.242 62 N C -0.532 174.947 175.510 -0.052 0.000 0.983 62 N CA 0.568 53.622 53.050 0.008 0.000 0.934 62 N CB -1.895 36.634 38.487 0.070 0.000 1.115 62 N HN 0.620 nan 8.380 nan 0.000 0.593 63 L N 0.523 121.722 121.223 -0.040 0.000 2.558 63 L HA -0.001 4.340 4.340 0.000 0.000 0.301 63 L C 2.047 178.833 176.870 -0.141 0.000 1.267 63 L CA 1.473 56.270 54.840 -0.072 0.000 0.854 63 L CB -0.200 41.823 42.059 -0.059 0.000 1.103 63 L HN 0.506 nan 8.230 nan 0.000 0.522 64 G N 0.844 109.567 108.800 -0.127 0.000 2.205 64 G HA2 -0.412 3.548 3.960 0.000 0.000 0.269 64 G HA3 -0.412 3.548 3.960 0.000 0.000 0.269 64 G C 1.036 175.813 174.900 -0.205 0.000 0.977 64 G CA 1.037 46.061 45.100 -0.125 0.000 0.652 64 G HN 0.768 nan 8.290 nan 0.000 0.539 65 T N 0.732 115.117 114.554 -0.281 0.000 2.929 65 T HA -0.064 4.286 4.350 0.000 0.000 0.271 65 T C 2.698 177.085 174.700 -0.522 0.000 1.085 65 T CA 2.561 64.442 62.100 -0.366 0.000 1.125 65 T CB -0.410 68.251 68.868 -0.346 0.000 0.874 65 T HN 1.134 nan 8.240 nan 0.000 0.494 66 S N 0.107 115.458 115.700 -0.582 0.000 2.336 66 S HA -0.164 4.306 4.470 0.000 0.000 0.214 66 S C 1.793 176.297 174.600 -0.161 0.000 1.032 66 S CA 1.511 59.409 58.200 -0.503 0.000 1.001 66 S CB -1.313 61.692 63.200 -0.326 0.000 0.953 66 S HN 0.824 nan 8.310 nan 0.000 0.430 67 H N 1.285 120.239 119.070 -0.193 0.000 2.260 67 H HA -0.211 4.346 4.556 0.000 0.000 0.288 67 H C 2.296 177.548 175.328 -0.128 0.000 1.094 67 H CA 1.822 57.809 56.048 -0.102 0.000 1.197 67 H CB -0.398 29.334 29.762 -0.050 0.000 1.346 67 H HN 0.332 nan 8.280 nan 0.000 0.486 68 L N 0.977 122.102 121.223 -0.163 0.000 1.997 68 L HA -0.224 4.116 4.340 0.000 0.000 0.216 68 L C 2.520 179.261 176.870 -0.215 0.000 1.074 68 L CA 1.739 56.419 54.840 -0.267 0.000 0.763 68 L CB -1.257 40.617 42.059 -0.308 0.000 0.890 68 L HN 0.507 nan 8.230 nan 0.000 0.434 69 L N 0.228 121.307 121.223 -0.239 0.000 1.997 69 L HA -0.305 4.035 4.340 0.000 0.000 0.216 69 L C 2.734 179.554 176.870 -0.085 0.000 1.074 69 L CA 2.532 57.233 54.840 -0.232 0.000 0.763 69 L CB -1.082 40.893 42.059 -0.140 0.000 0.890 69 L HN 0.555 nan 8.230 nan 0.000 0.434 70 R N -0.650 119.840 120.500 -0.016 0.000 2.211 70 R HA -0.181 4.159 4.340 0.000 0.000 0.240 70 R C 2.151 178.418 176.300 -0.055 0.000 1.144 70 R CA 1.416 57.504 56.100 -0.021 0.000 0.992 70 R CB -0.042 30.260 30.300 0.004 0.000 0.869 70 R HN 0.525 nan 8.270 nan 0.000 0.462 71 L N -1.206 119.988 121.223 -0.049 0.000 2.357 71 L HA 0.222 4.562 4.340 0.000 0.000 0.211 71 L C 2.119 178.934 176.870 -0.091 0.000 1.075 71 L CA 0.422 55.226 54.840 -0.061 0.000 0.830 71 L CB -0.205 41.820 42.059 -0.057 0.000 0.996 71 L HN 0.110 nan 8.230 nan 0.000 0.467 72 A N 0.039 122.766 122.820 -0.154 0.000 2.276 72 A HA -0.072 4.248 4.320 0.000 0.000 0.205 72 A C 2.219 179.777 177.584 -0.043 0.000 1.234 72 A CA 0.944 52.866 52.037 -0.191 0.000 0.797 72 A CB -0.565 18.136 19.000 -0.499 0.000 0.769 72 A HN 0.373 nan 8.150 nan 0.000 0.491 73 S N 0.914 116.612 115.700 -0.003 0.000 2.368 73 S HA -0.201 4.269 4.470 0.000 0.000 0.226 73 S C 2.060 176.712 174.600 0.086 0.000 1.044 73 S CA 1.906 60.151 58.200 0.075 0.000 1.062 73 S CB -0.449 62.739 63.200 -0.020 0.000 0.931 73 S HN 0.963 nan 8.310 nan 0.000 0.440 74 S N 0.916 116.636 115.700 0.033 0.000 2.650 74 S HA 0.253 4.723 4.470 0.000 0.000 0.219 74 S C 0.325 174.955 174.600 0.050 0.000 0.960 74 S CA -0.141 58.081 58.200 0.037 0.000 0.925 74 S CB -0.616 62.589 63.200 0.009 0.000 0.775 74 S HN 0.291 nan 8.310 nan 0.000 0.525 75 L N 3.330 124.588 121.223 0.058 0.000 2.349 75 L HA 0.278 4.618 4.340 0.000 0.000 0.275 75 L C 0.821 177.740 176.870 0.081 0.000 1.115 75 L CA -0.686 54.187 54.840 0.056 0.000 0.820 75 L CB 0.560 42.640 42.059 0.035 0.000 1.135 75 L HN 0.257 nan 8.230 nan 0.000 0.445 76 T N -0.455 114.129 114.554 0.051 0.000 2.860 76 T HA -0.013 4.337 4.350 0.000 0.000 0.295 76 T C 0.478 175.195 174.700 0.029 0.000 1.041 76 T CA 0.039 62.169 62.100 0.050 0.000 1.132 76 T CB 0.079 68.962 68.868 0.025 0.000 1.072 76 T HN 0.853 nan 8.240 nan 0.000 0.504 77 T N 0.024 114.597 114.554 0.032 0.000 2.780 77 T HA 0.508 4.858 4.350 0.000 0.000 0.263 77 T C 0.804 175.495 174.700 -0.014 0.000 0.993 77 T CA -0.936 61.157 62.100 -0.011 0.000 1.010 77 T CB 1.210 70.079 68.868 0.003 0.000 1.642 77 T HN 0.569 nan 8.240 nan 0.000 0.587 78 K N -0.686 119.696 120.400 -0.030 0.000 2.360 78 K HA 0.315 4.635 4.320 0.000 0.000 0.196 78 K C 1.831 178.421 176.600 -0.016 0.000 1.049 78 K CA 0.302 56.576 56.287 -0.021 0.000 1.049 78 K CB 0.356 32.834 32.500 -0.036 0.000 0.881 78 K HN 0.687 nan 8.250 nan 0.000 0.542 79 G N 0.504 109.288 108.800 -0.027 0.000 2.939 79 G HA2 0.387 4.347 3.960 0.000 0.000 0.216 79 G HA3 0.387 4.347 3.960 0.000 0.000 0.216 79 G C -0.093 174.784 174.900 -0.037 0.000 1.125 79 G CA 0.175 45.247 45.100 -0.047 0.000 0.766 79 G HN 0.207 nan 8.290 nan 0.000 0.541 80 A N 0.208 123.038 122.820 0.017 0.000 2.547 80 A HA 0.609 4.929 4.320 0.000 0.000 0.298 80 A C -0.116 177.551 177.584 0.140 0.000 1.062 80 A CA -0.092 52.002 52.037 0.096 0.000 0.748 80 A CB 0.527 19.606 19.000 0.132 0.000 1.288 80 A HN 0.833 nan 8.150 nan 0.000 0.396 81 S N 1.386 117.185 115.700 0.165 0.000 2.585 81 S HA 0.367 4.837 4.470 0.000 0.000 0.273 81 S C 1.391 176.099 174.600 0.179 0.000 1.339 81 S CA 0.390 58.694 58.200 0.173 0.000 1.028 81 S CB 1.414 64.743 63.200 0.216 0.000 0.906 81 S HN 1.779 nan 8.310 nan 0.000 0.528 82 S N 1.481 117.276 115.700 0.159 0.000 2.400 82 S HA -0.200 4.270 4.470 0.000 0.000 0.234 82 S C 1.267 175.958 174.600 0.152 0.000 1.049 82 S CA 1.721 60.002 58.200 0.135 0.000 1.039 82 S CB -0.866 62.410 63.200 0.126 0.000 0.856 82 S HN 0.733 nan 8.310 nan 0.000 0.465 83 F N 2.215 122.199 119.950 0.057 0.000 2.009 83 F HA 0.058 4.585 4.527 0.000 0.000 0.293 83 F C 2.294 178.108 175.800 0.023 0.000 1.156 83 F CA 2.209 60.231 58.000 0.037 0.000 1.168 83 F CB -1.201 37.827 39.000 0.047 0.000 0.981 83 F HN 0.148 nan 8.300 nan 0.000 0.475 84 K N 0.760 121.092 120.400 -0.113 0.000 2.071 84 K HA -0.313 4.007 4.320 0.000 0.000 0.217 84 K C 2.372 178.821 176.600 -0.251 0.000 1.054 84 K CA 2.643 58.822 56.287 -0.181 0.000 0.937 84 K CB -0.949 31.654 32.500 0.172 0.000 0.719 84 K HN 0.604 nan 8.250 nan 0.000 0.454 85 I N 0.577 121.112 120.570 -0.060 0.000 2.091 85 I HA -0.335 3.835 4.170 0.000 0.000 0.239 85 I C 1.804 177.639 176.117 -0.469 0.000 1.061 85 I CA 2.257 63.408 61.300 -0.248 0.000 1.317 85 I CB -0.390 37.668 38.000 0.097 0.000 1.031 85 I HN 0.332 nan 8.210 nan 0.000 0.401 86 T N 0.944 115.337 114.554 -0.269 0.000 2.674 86 T HA -0.174 4.176 4.350 0.000 0.000 0.265 86 T C 1.972 176.473 174.700 -0.332 0.000 1.039 86 T CA 1.482 63.436 62.100 -0.244 0.000 1.150 86 T CB -0.295 68.500 68.868 -0.122 0.000 0.864 86 T HN 0.383 nan 8.240 nan 0.000 0.427 87 R N 0.387 120.627 120.500 -0.433 0.000 2.148 87 R HA 0.027 4.367 4.340 0.000 0.000 0.223 87 R C 2.796 178.843 176.300 -0.422 0.000 1.088 87 R CA 0.905 56.752 56.100 -0.422 0.000 0.985 87 R CB -0.550 29.393 30.300 -0.594 0.000 0.880 87 R HN 0.441 nan 8.270 nan 0.000 0.451 88 G N 1.525 109.977 108.800 -0.579 0.000 2.433 88 G HA2 -0.233 3.727 3.960 0.000 0.000 0.216 88 G HA3 -0.233 3.727 3.960 0.000 0.000 0.216 88 G C 1.433 175.963 174.900 -0.616 0.000 1.186 88 G CA 0.533 45.230 45.100 -0.673 0.000 0.779 88 G HN 0.151 nan 8.290 nan 0.000 0.543 89 I N 0.490 120.632 120.570 -0.714 0.000 2.286 89 I HA -0.128 4.042 4.170 0.000 0.000 0.248 89 I C 2.715 178.697 176.117 -0.224 0.000 1.115 89 I CA 1.149 62.211 61.300 -0.396 0.000 1.392 89 I CB -0.237 37.577 38.000 -0.311 0.000 1.065 89 I HN 0.264 nan 8.210 nan 0.000 0.418 90 E N 0.916 120.983 120.200 -0.222 0.000 2.152 90 E HA -0.098 4.252 4.350 0.000 0.000 0.192 90 E C 2.107 178.639 176.600 -0.113 0.000 0.983 90 E CA 0.878 57.194 56.400 -0.141 0.000 0.818 90 E CB -0.079 29.544 29.700 -0.127 0.000 0.758 90 E HN 0.456 nan 8.360 nan 0.000 0.467 91 A N 0.727 123.467 122.820 -0.134 0.000 2.248 91 A HA -0.027 4.293 4.320 0.000 0.000 0.210 91 A C 1.715 179.265 177.584 -0.057 0.000 1.174 91 A CA 0.692 52.677 52.037 -0.087 0.000 0.750 91 A CB 0.106 19.052 19.000 -0.091 0.000 0.780 91 A HN 0.101 nan 8.150 nan 0.000 0.478 92 V N -2.193 117.684 119.914 -0.061 0.000 3.398 92 V HA 0.348 4.468 4.120 0.000 0.000 0.298 92 V C 1.353 177.429 176.094 -0.030 0.000 1.496 92 V CA 0.465 62.745 62.300 -0.033 0.000 1.044 92 V CB -0.036 31.774 31.823 -0.021 0.000 0.880 92 V HN 0.998 nan 8.190 nan 0.000 0.443 93 G N 1.068 109.843 108.800 -0.041 0.000 2.212 93 G HA2 -0.140 3.820 3.960 0.000 0.000 0.255 93 G HA3 -0.140 3.820 3.960 0.000 0.000 0.255 93 G C 0.480 175.361 174.900 -0.032 0.000 1.062 93 G CA 0.174 45.254 45.100 -0.032 0.000 0.815 93 G HN 0.903 nan 8.290 nan 0.000 0.497 94 G N -1.048 107.723 108.800 -0.048 0.000 2.563 94 G HA2 0.617 4.577 3.960 0.000 0.000 0.283 94 G HA3 0.617 4.577 3.960 0.000 0.000 0.283 94 G C -0.193 174.680 174.900 -0.045 0.000 1.309 94 G CA -0.356 44.717 45.100 -0.045 0.000 1.022 94 G HN 0.357 nan 8.290 nan 0.000 0.501 95 K N 0.075 120.453 120.400 -0.036 0.000 2.670 95 K HA 0.207 4.527 4.320 0.000 0.000 0.274 95 K C -1.634 174.949 176.600 -0.029 0.000 1.068 95 K CA -0.323 55.944 56.287 -0.035 0.000 0.967 95 K CB 1.579 34.064 32.500 -0.025 0.000 1.297 95 K HN 0.426 nan 8.250 nan 0.000 0.477 96 L N 2.074 123.275 121.223 -0.036 0.000 2.334 96 L HA 0.668 5.008 4.340 0.000 0.000 0.276 96 L C -0.531 176.312 176.870 -0.046 0.000 1.014 96 L CA -0.142 54.684 54.840 -0.023 0.000 0.815 96 L CB 1.504 43.560 42.059 -0.006 0.000 1.268 96 L HN 0.802 nan 8.230 nan 0.000 0.428 97 S N 2.785 118.446 115.700 -0.066 0.000 2.587 97 S HA 0.688 5.158 4.470 0.000 0.000 0.269 97 S C -1.419 173.071 174.600 -0.184 0.000 1.154 97 S CA -0.808 57.329 58.200 -0.105 0.000 0.824 97 S CB 1.897 65.049 63.200 -0.081 0.000 1.118 97 S HN 0.352 nan 8.310 nan 0.000 0.462 98 V N 1.347 121.120 119.914 -0.236 0.000 2.447 98 V HA 0.527 4.647 4.120 0.000 0.000 0.292 98 V C -1.080 174.867 176.094 -0.245 0.000 1.021 98 V CA -0.478 61.597 62.300 -0.374 0.000 0.850 98 V CB 1.246 32.676 31.823 -0.655 0.000 1.005 98 V HN 0.910 nan 8.190 nan 0.000 0.426 99 E N 2.240 122.318 120.200 -0.203 0.000 2.197 99 E HA 0.704 5.054 4.350 0.000 0.000 0.281 99 E C -0.300 176.234 176.600 -0.109 0.000 0.995 99 E CA 0.078 56.401 56.400 -0.127 0.000 0.808 99 E CB 1.882 31.524 29.700 -0.097 0.000 1.093 99 E HN 0.652 nan 8.360 nan 0.000 0.394 100 S N 1.897 117.549 115.700 -0.080 0.000 2.595 100 S HA 0.766 5.236 4.470 0.000 0.000 0.281 100 S C -0.986 173.574 174.600 -0.065 0.000 1.117 100 S CA -0.533 57.634 58.200 -0.054 0.000 0.873 100 S CB 1.344 64.517 63.200 -0.045 0.000 1.108 100 S HN 0.385 nan 8.310 nan 0.000 0.477 101 T N 2.301 116.826 114.554 -0.049 0.000 2.896 101 T HA 0.412 4.762 4.350 0.000 0.000 0.297 101 T C 1.000 175.640 174.700 -0.101 0.000 1.108 101 T CA -0.879 61.174 62.100 -0.079 0.000 1.004 101 T CB 1.513 70.366 68.868 -0.024 0.000 1.159 101 T HN 0.648 nan 8.240 nan 0.000 0.499 102 R N 1.133 121.520 120.500 -0.188 0.000 2.228 102 R HA -0.213 4.127 4.340 0.000 0.000 0.264 102 R C 1.307 177.550 176.300 -0.095 0.000 1.179 102 R CA 2.211 58.184 56.100 -0.211 0.000 0.998 102 R CB -0.151 29.913 30.300 -0.393 0.000 0.885 102 R HN 0.763 nan 8.270 nan 0.000 0.466 103 E N 0.188 120.340 120.200 -0.080 0.000 2.887 103 E HA 0.095 4.445 4.350 0.000 0.000 0.206 103 E C -0.993 175.676 176.600 0.113 0.000 0.983 103 E CA -0.544 55.903 56.400 0.078 0.000 1.141 103 E CB 0.224 29.918 29.700 -0.009 0.000 1.061 103 E HN 0.243 nan 8.360 nan 0.000 0.468 104 N N 0.772 119.517 118.700 0.075 0.000 3.126 104 N HA 0.148 4.888 4.740 0.000 0.000 0.233 104 N C -1.390 174.151 175.510 0.052 0.000 1.069 104 N CA -0.419 52.672 53.050 0.068 0.000 1.071 104 N CB 0.597 39.141 38.487 0.095 0.000 1.683 104 N HN 0.062 nan 8.380 nan 0.000 0.586 105 M N 1.425 121.051 119.600 0.044 0.000 2.181 105 M HA 0.664 5.144 4.480 0.000 0.000 0.323 105 M C -0.455 175.880 176.300 0.058 0.000 1.004 105 M CA -0.594 54.746 55.300 0.067 0.000 0.941 105 M CB 2.188 34.902 32.600 0.191 0.000 1.579 105 M HN 0.769 nan 8.290 nan 0.000 0.427 106 A N 3.424 126.210 122.820 -0.057 0.000 2.267 106 A HA 0.595 4.915 4.320 0.000 0.000 0.315 106 A C -1.539 175.937 177.584 -0.179 0.000 1.297 106 A CA -0.431 51.440 52.037 -0.276 0.000 0.865 106 A CB 0.121 18.770 19.000 -0.586 0.000 1.165 106 A HN 0.715 nan 8.150 nan 0.000 0.513 107 Y N 2.628 122.767 120.300 -0.269 0.000 2.650 107 Y HA 0.313 4.863 4.550 0.000 0.000 0.343 107 Y C 1.470 177.264 175.900 -0.176 0.000 1.078 107 Y CA -0.175 57.836 58.100 -0.148 0.000 1.356 107 Y CB 0.432 38.866 38.460 -0.043 0.000 1.204 107 Y HN 0.724 nan 8.280 nan 0.000 0.508 108 T N -0.929 113.570 114.554 -0.091 0.000 2.881 108 T HA 0.807 5.157 4.350 0.000 0.000 0.278 108 T C -0.503 174.186 174.700 -0.017 0.000 0.982 108 T CA -0.772 61.279 62.100 -0.081 0.000 0.989 108 T CB 1.952 70.752 68.868 -0.113 0.000 1.058 108 T HN 0.287 nan 8.240 nan 0.000 0.529 109 V N 1.126 121.037 119.914 -0.005 0.000 3.098 109 V HA 0.601 4.721 4.120 0.000 0.000 0.294 109 V C -1.703 174.397 176.094 0.010 0.000 1.351 109 V CA -0.778 61.530 62.300 0.013 0.000 0.999 109 V CB 2.166 34.016 31.823 0.045 0.000 1.104 109 V HN 1.280 nan 8.190 nan 0.000 0.438 110 E N 4.642 124.847 120.200 0.008 0.000 2.366 110 E HA 0.823 5.173 4.350 0.000 0.000 0.278 110 E C -0.623 175.981 176.600 0.007 0.000 0.923 110 E CA -0.424 55.981 56.400 0.010 0.000 0.761 110 E CB 2.148 31.853 29.700 0.008 0.000 1.231 110 E HN 1.058 nan 8.360 nan 0.000 0.443 111 C N 0.910 120.216 119.300 0.010 0.000 3.151 111 C HA 0.834 5.294 4.460 0.000 0.000 0.331 111 C C -1.379 173.615 174.990 0.007 0.000 5.111 111 C CA -0.200 58.822 59.018 0.006 0.000 1.422 111 C CB -0.278 27.468 27.740 0.010 0.000 5.833 111 C HN 1.071 nan 8.230 nan 0.000 0.429 112 L N -1.224 120.002 121.223 0.005 0.000 2.933 112 L HA 0.730 5.070 4.340 0.000 0.000 0.271 112 L C 0.280 177.149 176.870 -0.002 0.000 1.071 112 L CA -0.570 54.271 54.840 0.001 0.000 0.938 112 L CB 0.971 43.031 42.059 0.001 0.000 1.534 112 L HN 1.394 nan 8.230 nan 0.000 0.396 113 R N -0.780 119.715 120.500 -0.008 0.000 3.309 113 R HA -0.355 3.985 4.340 0.000 0.000 0.649 113 R C 0.657 176.952 176.300 -0.009 0.000 0.241 113 R CA 1.903 57.996 56.100 -0.012 0.000 1.994 113 R CB -1.635 28.661 30.300 -0.007 0.000 0.780 113 R HN 0.959 nan 8.270 nan 0.000 0.651 114 D N -0.046 120.351 120.400 -0.005 0.000 2.221 114 D HA -0.109 4.531 4.640 0.000 0.000 0.204 114 D C 1.120 177.425 176.300 0.008 0.000 0.982 114 D CA 1.751 55.751 54.000 -0.000 0.000 0.857 114 D CB -0.327 40.474 40.800 0.001 0.000 0.934 114 D HN 0.424 nan 8.370 nan 0.000 0.475 115 D N -0.509 119.898 120.400 0.011 0.000 2.351 115 D HA -0.100 4.540 4.640 0.000 0.000 0.216 115 D C 2.039 178.356 176.300 0.029 0.000 0.968 115 D CA 0.248 54.262 54.000 0.022 0.000 0.899 115 D CB 0.225 41.035 40.800 0.016 0.000 0.907 115 D HN 0.234 nan 8.370 nan 0.000 0.514 116 V N 0.969 120.894 119.914 0.019 0.000 2.358 116 V HA -0.213 3.907 4.120 0.000 0.000 0.246 116 V C 2.510 178.620 176.094 0.027 0.000 1.047 116 V CA 1.495 63.807 62.300 0.021 0.000 1.035 116 V CB -0.447 31.381 31.823 0.007 0.000 0.658 116 V HN 0.203 nan 8.190 nan 0.000 0.452 117 E N 0.437 120.647 120.200 0.018 0.000 2.049 117 E HA -0.252 4.098 4.350 0.000 0.000 0.198 117 E C 2.154 178.766 176.600 0.020 0.000 1.007 117 E CA 2.165 58.572 56.400 0.012 0.000 0.809 117 E CB -0.174 29.530 29.700 0.006 0.000 0.749 117 E HN 0.643 nan 8.360 nan 0.000 0.450 118 I N 0.615 121.211 120.570 0.043 0.000 2.286 118 I HA -0.212 3.958 4.170 0.000 0.000 0.245 118 I C 2.567 178.782 176.117 0.164 0.000 1.104 118 I CA 0.309 61.658 61.300 0.080 0.000 1.397 118 I CB -0.263 37.800 38.000 0.106 0.000 1.072 118 I HN 0.207 nan 8.210 nan 0.000 0.417 119 L N 0.397 121.712 121.223 0.153 0.000 2.261 119 L HA -0.203 4.137 4.340 0.000 0.000 0.216 119 L C 2.310 179.296 176.870 0.192 0.000 1.114 119 L CA 1.752 56.707 54.840 0.192 0.000 0.777 119 L CB -0.455 41.660 42.059 0.094 0.000 0.910 119 L HN 0.167 nan 8.230 nan 0.000 0.440 120 M N -0.715 118.943 119.600 0.097 0.000 2.077 120 M HA -0.202 4.279 4.480 0.000 0.000 0.261 120 M C 2.192 178.484 176.300 -0.012 0.000 1.070 120 M CA 1.768 57.094 55.300 0.043 0.000 1.125 120 M CB -1.100 31.504 32.600 0.007 0.000 1.339 120 M HN 0.432 nan 8.290 nan 0.000 0.409 121 E N -0.067 120.056 120.200 -0.128 0.000 2.164 121 E HA -0.268 4.082 4.350 0.000 0.000 0.206 121 E C 1.766 178.136 176.600 -0.385 0.000 1.032 121 E CA 2.066 58.266 56.400 -0.334 0.000 0.832 121 E CB -0.174 29.169 29.700 -0.595 0.000 0.742 121 E HN 0.447 nan 8.360 nan 0.000 0.460 122 F N -0.094 119.856 119.950 0.000 0.000 2.206 122 F HA -0.054 4.473 4.527 0.000 0.000 0.298 122 F C 2.178 177.992 175.800 0.023 0.000 1.090 122 F CA 0.601 58.605 58.000 0.007 0.000 1.323 122 F CB -0.525 38.474 39.000 -0.001 0.000 1.028 122 F HN 0.142 nan 8.300 nan 0.000 0.492 123 L N 0.133 121.461 121.223 0.174 0.000 2.093 123 L HA -0.112 4.228 4.340 0.000 0.000 0.208 123 L C 2.144 179.052 176.870 0.063 0.000 1.085 123 L CA 1.357 56.274 54.840 0.129 0.000 0.755 123 L CB -1.008 41.113 42.059 0.105 0.000 0.904 123 L HN 0.172 nan 8.230 nan 0.000 0.435 124 L N 0.129 121.362 121.223 0.016 0.000 1.989 124 L HA -0.244 4.096 4.340 0.000 0.000 0.211 124 L C 2.293 179.149 176.870 -0.024 0.000 1.071 124 L CA 1.992 56.821 54.840 -0.019 0.000 0.749 124 L CB -0.971 41.058 42.059 -0.049 0.000 0.890 124 L HN 0.399 nan 8.230 nan 0.000 0.431 125 N N -0.695 117.989 118.700 -0.026 0.000 2.188 125 N HA -0.125 4.615 4.740 0.000 0.000 0.184 125 N C 1.842 177.357 175.510 0.009 0.000 1.018 125 N CA 1.647 54.683 53.050 -0.023 0.000 0.858 125 N CB -0.229 38.240 38.487 -0.031 0.000 0.989 125 N HN 0.298 nan 8.380 nan 0.000 0.426 126 V N 1.348 121.304 119.914 0.070 0.000 2.490 126 V HA -0.179 3.941 4.120 0.000 0.000 0.250 126 V C 2.379 178.515 176.094 0.070 0.000 1.061 126 V CA 2.160 64.534 62.300 0.123 0.000 1.064 126 V CB -0.921 31.036 31.823 0.224 0.000 0.670 126 V HN 0.521 nan 8.190 nan 0.000 0.461 127 T N -3.297 111.243 114.554 -0.022 0.000 3.057 127 T HA -0.025 4.325 4.350 0.000 0.000 0.254 127 T C 1.507 176.182 174.700 -0.041 0.000 1.094 127 T CA 1.106 63.142 62.100 -0.107 0.000 1.088 127 T CB 0.118 68.862 68.868 -0.206 0.000 0.934 127 T HN 0.611 nan 8.240 nan 0.000 0.497 128 T N -1.606 112.909 114.554 -0.066 0.000 2.989 128 T HA 0.546 4.896 4.350 0.000 0.000 0.250 128 T C 1.344 175.966 174.700 -0.130 0.000 0.981 128 T CA 0.264 62.319 62.100 -0.076 0.000 0.980 128 T CB -0.115 68.725 68.868 -0.047 0.000 1.133 128 T HN 0.349 nan 8.240 nan 0.000 0.489 129 A N 2.737 125.480 122.820 -0.129 0.000 3.106 129 A HA 0.647 4.967 4.320 0.000 0.000 0.306 129 A C -2.856 174.598 177.584 -0.217 0.000 1.192 129 A CA -1.336 50.611 52.037 -0.150 0.000 0.994 129 A CB -0.202 18.743 19.000 -0.092 0.000 1.107 129 A HN 0.359 nan 8.150 nan 0.000 0.585 130 P HA 0.194 nan 4.420 nan 0.000 0.286 130 P C 0.102 176.905 177.300 -0.829 0.000 1.321 130 P CA -0.010 62.740 63.100 -0.583 0.000 0.790 130 P CB 0.575 31.730 31.700 -0.909 0.000 0.897 131 E N 3.560 123.522 120.200 -0.397 0.000 2.349 131 E HA 0.108 4.458 4.350 0.000 0.000 0.201 131 E C -0.489 176.034 176.600 -0.128 0.000 1.087 131 E CA -0.704 55.547 56.400 -0.247 0.000 1.128 131 E CB -0.493 29.157 29.700 -0.082 0.000 1.188 131 E HN 0.119 nan 8.360 nan 0.000 0.445 132 F N 2.446 122.267 119.950 -0.215 0.000 1.879 132 F HA -0.230 4.297 4.527 0.000 0.000 0.369 132 F C 0.700 176.389 175.800 -0.185 0.000 1.000 132 F CA 0.355 58.234 58.000 -0.200 0.000 0.794 132 F CB -1.037 37.834 39.000 -0.215 0.000 0.622 132 F HN 0.169 nan 8.300 nan 0.000 0.482 133 R N 6.047 126.428 120.500 -0.198 0.000 2.491 133 R HA 0.079 4.419 4.340 0.000 0.000 0.283 133 R C -1.050 174.940 176.300 -0.516 0.000 1.072 133 R CA -1.267 54.500 56.100 -0.555 0.000 1.048 133 R CB 0.261 29.794 30.300 -1.277 0.000 0.983 133 R HN 0.238 nan 8.270 nan 0.000 0.450 134 P HA -0.205 nan 4.420 nan 0.000 0.220 134 P C 0.367 177.671 177.300 0.006 0.000 1.144 134 P CA 1.559 64.606 63.100 -0.087 0.000 0.800 134 P CB 0.068 31.808 31.700 0.067 0.000 0.772 135 W N 0.584 121.905 121.300 0.035 0.000 2.633 135 W HA 0.182 4.842 4.660 0.000 0.000 0.295 135 W C 1.988 178.514 176.519 0.013 0.000 1.133 135 W CA 0.105 57.461 57.345 0.018 0.000 1.490 135 W CB -1.711 27.759 29.460 0.017 0.000 1.127 135 W HN 0.013 nan 8.180 nan 0.000 0.538 136 E N 1.228 121.427 120.200 -0.003 0.000 2.108 136 E HA -0.263 4.087 4.350 0.000 0.000 0.203 136 E C 2.266 178.839 176.600 -0.045 0.000 1.022 136 E CA 2.983 59.371 56.400 -0.020 0.000 0.823 136 E CB -0.507 29.093 29.700 -0.168 0.000 0.744 136 E HN 0.204 nan 8.360 nan 0.000 0.456 137 V N -1.101 118.753 119.914 -0.101 0.000 2.323 137 V HA -0.031 4.089 4.120 0.000 0.000 0.244 137 V C 2.213 178.271 176.094 -0.060 0.000 1.041 137 V CA 1.652 63.886 62.300 -0.109 0.000 1.025 137 V CB -0.799 30.939 31.823 -0.142 0.000 0.656 137 V HN 0.217 nan 8.190 nan 0.000 0.451 138 A N -0.008 122.805 122.820 -0.012 0.000 2.259 138 A HA -0.149 4.172 4.320 0.000 0.000 0.212 138 A C 1.758 179.358 177.584 0.026 0.000 1.178 138 A CA 1.893 53.940 52.037 0.016 0.000 0.734 138 A CB -0.802 18.236 19.000 0.064 0.000 0.774 138 A HN 0.777 nan 8.150 nan 0.000 0.481 139 D N -2.437 117.981 120.400 0.030 0.000 2.500 139 D HA 0.104 4.744 4.640 0.000 0.000 0.217 139 D C 1.181 177.480 176.300 -0.002 0.000 1.159 139 D CA 0.050 54.070 54.000 0.033 0.000 0.828 139 D CB 0.189 41.041 40.800 0.086 0.000 1.039 139 D HN 0.208 nan 8.370 nan 0.000 0.512 140 L N -0.141 121.062 121.223 -0.033 0.000 2.537 140 L HA 0.315 4.655 4.340 0.000 0.000 0.224 140 L C 1.734 178.549 176.870 -0.092 0.000 1.065 140 L CA 0.998 55.801 54.840 -0.062 0.000 0.860 140 L CB -0.247 41.761 42.059 -0.085 0.000 1.086 140 L HN -0.096 nan 8.230 nan 0.000 0.482 141 Q N 1.212 120.953 119.800 -0.100 0.000 2.112 141 Q HA -0.120 4.220 4.340 0.000 0.000 0.206 141 Q C -0.737 175.190 176.000 -0.122 0.000 0.987 141 Q CA 2.054 57.779 55.803 -0.130 0.000 0.858 141 Q CB -1.306 27.360 28.738 -0.120 0.000 0.905 141 Q HN 0.488 nan 8.270 nan 0.000 0.420 142 P HA -0.181 nan 4.420 nan 0.000 0.234 142 P C 0.742 177.991 177.300 -0.085 0.000 1.162 142 P CA 1.141 64.193 63.100 -0.079 0.000 0.759 142 P CB 0.180 31.848 31.700 -0.053 0.000 0.813 143 Q N 0.312 120.054 119.800 -0.097 0.000 2.137 143 Q HA -0.032 4.308 4.340 0.000 0.000 0.198 143 Q C 2.278 178.212 176.000 -0.110 0.000 0.960 143 Q CA 0.896 56.645 55.803 -0.089 0.000 0.847 143 Q CB -1.003 27.686 28.738 -0.082 0.000 0.915 143 Q HN 0.171 nan 8.270 nan 0.000 0.448 144 L N 0.357 121.478 121.223 -0.170 0.000 2.051 144 L HA -0.284 4.056 4.340 0.000 0.000 0.214 144 L C 2.370 179.152 176.870 -0.146 0.000 1.076 144 L CA 1.731 56.434 54.840 -0.228 0.000 0.758 144 L CB -0.574 41.272 42.059 -0.354 0.000 0.890 144 L HN 0.210 nan 8.230 nan 0.000 0.433 145 K N 0.142 120.461 120.400 -0.134 0.000 2.089 145 K HA -0.238 4.082 4.320 0.000 0.000 0.210 145 K C 2.009 178.542 176.600 -0.112 0.000 1.048 145 K CA 2.273 58.488 56.287 -0.119 0.000 0.926 145 K CB -0.305 32.138 32.500 -0.095 0.000 0.714 145 K HN 0.518 nan 8.250 nan 0.000 0.448 146 I N -2.377 118.138 120.570 -0.092 0.000 2.385 146 I HA -0.059 4.111 4.170 0.000 0.000 0.244 146 I C 1.976 178.039 176.117 -0.090 0.000 1.089 146 I CA 1.179 62.430 61.300 -0.081 0.000 1.410 146 I CB -0.518 37.446 38.000 -0.061 0.000 1.117 146 I HN -0.108 nan 8.210 nan 0.000 0.429 147 D N 1.560 121.915 120.400 -0.076 0.000 2.191 147 D HA -0.315 4.325 4.640 0.000 0.000 0.195 147 D C 2.172 178.363 176.300 -0.182 0.000 1.003 147 D CA 2.006 55.959 54.000 -0.079 0.000 0.867 147 D CB -0.083 40.723 40.800 0.010 0.000 0.926 147 D HN 0.453 nan 8.370 nan 0.000 0.450 148 K N -0.575 119.717 120.400 -0.181 0.000 2.044 148 K HA 0.001 4.322 4.320 0.000 0.000 0.204 148 K C 2.119 178.599 176.600 -0.200 0.000 1.049 148 K CA 0.939 57.038 56.287 -0.313 0.000 0.945 148 K CB -0.214 32.138 32.500 -0.246 0.000 0.724 148 K HN 0.112 nan 8.250 nan 0.000 0.440 149 A N 1.202 123.930 122.820 -0.153 0.000 1.986 149 A HA -0.166 4.154 4.320 0.000 0.000 0.220 149 A C 2.210 179.783 177.584 -0.019 0.000 1.171 149 A CA 2.113 54.100 52.037 -0.083 0.000 0.640 149 A CB -0.893 18.061 19.000 -0.078 0.000 0.811 149 A HN 0.336 nan 8.150 nan 0.000 0.451 150 V N -2.715 117.171 119.914 -0.046 0.000 2.346 150 V HA 0.065 4.185 4.120 0.000 0.000 0.244 150 V C 2.561 178.645 176.094 -0.017 0.000 1.037 150 V CA 1.584 63.865 62.300 -0.030 0.000 1.029 150 V CB -1.540 30.256 31.823 -0.046 0.000 0.663 150 V HN 0.508 nan 8.190 nan 0.000 0.454 151 A N -0.048 122.735 122.820 -0.062 0.000 1.948 151 A HA -0.122 4.198 4.320 0.000 0.000 0.220 151 A C 1.850 179.450 177.584 0.026 0.000 1.177 151 A CA 2.086 54.087 52.037 -0.059 0.000 0.636 151 A CB -1.065 17.758 19.000 -0.296 0.000 0.815 151 A HN 0.592 nan 8.150 nan 0.000 0.449 152 F N 0.558 120.428 119.950 -0.133 0.000 2.795 152 F HA 0.039 4.566 4.527 0.000 0.000 0.303 152 F C 2.180 177.943 175.800 -0.063 0.000 1.186 152 F CA 0.541 58.497 58.000 -0.074 0.000 1.415 152 F CB -0.216 38.744 39.000 -0.068 0.000 1.106 152 F HN 0.382 nan 8.300 nan 0.000 0.558 153 Q N -0.585 119.244 119.800 0.048 0.000 2.331 153 Q HA 0.003 4.343 4.340 0.000 0.000 0.203 153 Q C 0.167 176.144 176.000 -0.038 0.000 0.944 153 Q CA 0.384 56.193 55.803 0.011 0.000 0.892 153 Q CB -0.001 28.740 28.738 0.005 0.000 0.983 153 Q HN 0.252 nan 8.270 nan 0.000 0.482 154 N N 2.156 120.812 118.700 -0.073 0.000 2.415 154 N HA 0.073 4.813 4.740 0.000 0.000 0.246 154 N C -2.126 173.259 175.510 -0.209 0.000 1.078 154 N CA -1.013 51.974 53.050 -0.106 0.000 0.942 154 N CB 1.216 39.651 38.487 -0.087 0.000 1.140 154 N HN -0.014 nan 8.380 nan 0.000 0.501 155 P HA -0.243 nan 4.420 nan 0.000 0.216 155 P C 1.585 178.603 177.300 -0.471 0.000 1.153 155 P CA 1.515 64.355 63.100 -0.434 0.000 0.858 155 P CB 0.284 31.574 31.700 -0.684 0.000 0.789 156 Q N -1.144 118.444 119.800 -0.352 0.000 2.062 156 Q HA -0.267 4.073 4.340 0.000 0.000 0.209 156 Q C 2.105 177.969 176.000 -0.227 0.000 0.996 156 Q CA 2.429 58.152 55.803 -0.134 0.000 0.859 156 Q CB -1.978 26.775 28.738 0.024 0.000 0.920 156 Q HN 0.109 nan 8.270 nan 0.000 0.415 157 T N -0.322 114.071 114.554 -0.268 0.000 2.803 157 T HA -0.268 4.082 4.350 0.000 0.000 0.269 157 T C 1.876 176.294 174.700 -0.470 0.000 1.052 157 T CA 2.037 63.941 62.100 -0.327 0.000 1.136 157 T CB -0.599 68.071 68.868 -0.329 0.000 0.864 157 T HN 0.741 nan 8.240 nan 0.000 0.467 158 H N 0.030 118.757 119.070 -0.571 0.000 2.256 158 H HA 0.004 4.560 4.556 0.000 0.000 0.299 158 H C 2.704 177.916 175.328 -0.192 0.000 1.071 158 H CA 2.140 57.910 56.048 -0.465 0.000 1.280 158 H CB -1.156 28.431 29.762 -0.291 0.000 1.370 158 H HN 0.376 nan 8.280 nan 0.000 0.490 159 V N 0.897 120.709 119.914 -0.170 0.000 2.282 159 V HA -0.265 3.855 4.120 0.000 0.000 0.249 159 V C 2.741 178.771 176.094 -0.106 0.000 1.057 159 V CA 2.155 64.392 62.300 -0.105 0.000 1.032 159 V CB -0.705 31.068 31.823 -0.083 0.000 0.645 159 V HN 0.721 nan 8.190 nan 0.000 0.447 160 I N -0.630 119.847 120.570 -0.156 0.000 2.142 160 I HA -0.201 3.969 4.170 0.000 0.000 0.240 160 I C 2.748 178.883 176.117 0.031 0.000 1.078 160 I CA 1.410 62.654 61.300 -0.093 0.000 1.343 160 I CB -0.493 37.419 38.000 -0.145 0.000 1.046 160 I HN 0.307 nan 8.210 nan 0.000 0.405 161 E N 1.070 121.237 120.200 -0.055 0.000 2.108 161 E HA -0.259 4.091 4.350 0.000 0.000 0.203 161 E C 1.852 178.502 176.600 0.084 0.000 1.022 161 E CA 1.544 57.942 56.400 -0.004 0.000 0.823 161 E CB -0.520 29.232 29.700 0.087 0.000 0.744 161 E HN 0.532 nan 8.360 nan 0.000 0.456 162 N N 0.560 119.305 118.700 0.075 0.000 2.216 162 N HA -0.130 4.610 4.740 0.000 0.000 0.183 162 N C 2.021 177.588 175.510 0.095 0.000 1.017 162 N CA 0.374 53.474 53.050 0.082 0.000 0.861 162 N CB -0.434 38.083 38.487 0.050 0.000 0.986 162 N HN 0.084 nan 8.380 nan 0.000 0.428 163 L N 1.754 123.028 121.223 0.084 0.000 1.951 163 L HA -0.230 4.110 4.340 0.000 0.000 0.222 163 L C 1.867 178.830 176.870 0.155 0.000 1.078 163 L CA 1.999 56.876 54.840 0.062 0.000 0.778 163 L CB -1.197 40.851 42.059 -0.020 0.000 0.893 163 L HN 0.181 nan 8.230 nan 0.000 0.436 164 H N -0.530 118.621 119.070 0.135 0.000 2.472 164 H HA -0.158 4.398 4.556 0.000 0.000 0.296 164 H C 2.052 177.521 175.328 0.235 0.000 1.120 164 H CA 1.505 57.695 56.048 0.237 0.000 1.250 164 H CB -0.659 29.169 29.762 0.109 0.000 1.366 164 H HN 0.560 nan 8.280 nan 0.000 0.524 165 A N 0.481 123.453 122.820 0.254 0.000 1.872 165 A HA 0.048 4.369 4.320 0.000 0.000 0.214 165 A C 2.469 180.138 177.584 0.142 0.000 1.187 165 A CA 1.376 53.518 52.037 0.175 0.000 0.614 165 A CB -0.884 18.189 19.000 0.122 0.000 0.826 165 A HN 0.453 nan 8.150 nan 0.000 0.442 166 A N -0.812 122.068 122.820 0.100 0.000 2.167 166 A HA 0.409 4.729 4.320 0.000 0.000 0.214 166 A C 2.131 179.702 177.584 -0.022 0.000 1.151 166 A CA 1.438 53.491 52.037 0.027 0.000 0.735 166 A CB -0.500 18.503 19.000 0.005 0.000 0.802 166 A HN 0.900 nan 8.150 nan 0.000 0.467 167 A N -1.871 120.996 122.820 0.078 0.000 2.095 167 A HA 0.485 4.805 4.320 0.000 0.000 0.212 167 A C 0.731 178.169 177.584 -0.243 0.000 1.162 167 A CA 0.446 52.472 52.037 -0.020 0.000 0.753 167 A CB -0.022 19.096 19.000 0.196 0.000 0.840 167 A HN 0.422 nan 8.150 nan 0.000 0.468 168 Y N -1.838 118.476 120.300 0.023 0.000 2.914 168 Y HA 0.738 5.288 4.550 0.000 0.000 0.315 168 Y C 0.588 176.496 175.900 0.013 0.000 1.345 168 Y CA -0.380 57.748 58.100 0.046 0.000 1.121 168 Y CB 0.842 39.373 38.460 0.118 0.000 1.363 168 Y HN 0.131 nan 8.280 nan 0.000 0.566 169 R N 1.270 121.911 120.500 0.235 0.000 3.154 169 R HA 0.534 4.874 4.340 0.000 0.000 0.260 169 R C -1.110 175.268 176.300 0.130 0.000 1.515 169 R CA -0.450 55.726 56.100 0.126 0.000 0.997 169 R CB -0.489 29.844 30.300 0.056 0.000 1.437 169 R HN 1.226 nan 8.270 nan 0.000 0.398 170 N N -0.408 118.365 118.700 0.121 0.000 6.833 170 N HA 0.172 4.912 4.740 0.000 0.000 0.420 170 N C 0.248 175.806 175.510 0.079 0.000 0.990 170 N CA -0.717 52.388 53.050 0.092 0.000 1.211 170 N CB -0.337 38.204 38.487 0.090 0.000 0.938 170 N HN 1.956 nan 8.380 nan 0.000 0.234 171 A N -0.150 122.694 122.820 0.040 0.000 2.655 171 A HA 0.248 4.568 4.320 0.000 0.000 0.226 171 A C 1.372 178.921 177.584 -0.058 0.000 1.081 171 A CA 1.478 53.505 52.037 -0.016 0.000 0.802 171 A CB -0.347 18.611 19.000 -0.069 0.000 0.973 171 A HN 1.969 nan 8.150 nan 0.000 0.501 172 L N -0.118 121.027 121.223 -0.130 0.000 2.562 172 L HA -0.289 4.051 4.340 0.000 0.000 0.425 172 L C 1.918 178.650 176.870 -0.230 0.000 0.852 172 L CA 3.292 57.976 54.840 -0.261 0.000 3.307 172 L CB -1.706 40.117 42.059 -0.393 0.000 0.645 172 L HN 1.625 nan 8.230 nan 0.000 0.799 173 A N -0.322 122.421 122.820 -0.127 0.000 2.248 173 A HA 0.023 4.343 4.320 0.000 0.000 0.210 173 A C 0.650 178.263 177.584 0.049 0.000 1.174 173 A CA 1.102 53.168 52.037 0.048 0.000 0.750 173 A CB -0.822 18.305 19.000 0.211 0.000 0.780 173 A HN 0.604 nan 8.150 nan 0.000 0.478 174 D N 0.923 121.322 120.400 -0.002 0.000 2.382 174 D HA 0.249 4.889 4.640 0.000 0.000 0.245 174 D C 0.267 176.549 176.300 -0.030 0.000 1.120 174 D CA 0.265 54.269 54.000 0.005 0.000 0.890 174 D CB 0.986 41.789 40.800 0.005 0.000 1.201 174 D HN 0.178 nan 8.370 nan 0.000 0.433 175 S N 1.240 116.937 115.700 -0.006 0.000 2.569 175 S HA -0.057 4.413 4.470 0.000 0.000 0.274 175 S C 1.179 175.720 174.600 -0.098 0.000 1.353 175 S CA -0.524 57.659 58.200 -0.027 0.000 1.023 175 S CB 0.780 64.004 63.200 0.041 0.000 0.876 175 S HN 0.404 nan 8.310 nan 0.000 0.540 176 L N 1.078 122.182 121.223 -0.199 0.000 2.463 176 L HA 0.350 4.690 4.340 0.000 0.000 0.219 176 L C -0.842 175.787 176.870 -0.402 0.000 1.088 176 L CA 1.147 55.764 54.840 -0.371 0.000 0.849 176 L CB -0.126 41.572 42.059 -0.602 0.000 1.012 176 L HN 0.591 nan 8.230 nan 0.000 0.468 177 Y N -0.432 119.845 120.300 -0.038 0.000 2.388 177 Y HA 0.299 4.849 4.550 0.000 0.000 0.328 177 Y C 0.430 176.434 175.900 0.173 0.000 0.963 177 Y CA -1.797 56.304 58.100 0.003 0.000 1.240 177 Y CB 0.390 38.886 38.460 0.059 0.000 1.118 177 Y HN -0.056 nan 8.280 nan 0.000 0.484 178 C N 8.196 127.823 119.300 0.545 0.000 1.898 178 C HA -0.047 4.413 4.460 0.000 0.000 0.408 178 C C -1.551 173.436 174.990 -0.005 0.000 1.543 178 C CA -1.006 58.076 59.018 0.107 0.000 1.487 178 C CB -0.553 27.113 27.740 -0.124 0.000 2.688 178 C HN 0.592 nan 8.230 nan 0.000 0.577 179 P HA 0.102 nan 4.420 nan 0.000 0.270 179 P C 0.548 177.750 177.300 -0.164 0.000 1.223 179 P CA 0.239 63.283 63.100 -0.093 0.000 0.785 179 P CB 0.586 32.240 31.700 -0.077 0.000 0.923 180 D N 1.254 121.599 120.400 -0.092 0.000 2.095 180 D HA -0.221 4.419 4.640 0.000 0.000 0.192 180 D C 1.923 178.179 176.300 -0.074 0.000 0.990 180 D CA 1.832 55.782 54.000 -0.084 0.000 0.836 180 D CB -1.259 39.517 40.800 -0.039 0.000 0.979 180 D HN 0.586 nan 8.370 nan 0.000 0.447 181 Y N 1.383 121.657 120.300 -0.045 0.000 2.264 181 Y HA -0.230 4.320 4.550 0.000 0.000 0.282 181 Y C 1.634 177.512 175.900 -0.037 0.000 1.204 181 Y CA 1.479 59.558 58.100 -0.035 0.000 1.228 181 Y CB -0.604 37.842 38.460 -0.023 0.000 0.971 181 Y HN -0.121 nan 8.280 nan 0.000 0.538 182 R N 0.175 120.293 120.500 -0.636 0.000 2.427 182 R HA 0.167 4.507 4.340 0.000 0.000 0.262 182 R C 1.517 177.647 176.300 -0.283 0.000 0.943 182 R CA 0.043 55.828 56.100 -0.525 0.000 1.081 182 R CB 0.102 29.965 30.300 -0.729 0.000 1.166 182 R HN 0.341 nan 8.270 nan 0.000 0.534 183 I N 0.142 120.586 120.570 -0.210 0.000 2.185 183 I HA -0.192 3.978 4.170 0.000 0.000 0.246 183 I C 1.661 177.688 176.117 -0.150 0.000 1.088 183 I CA 1.757 62.950 61.300 -0.178 0.000 1.347 183 I CB -0.771 37.146 38.000 -0.138 0.000 1.041 183 I HN 0.209 nan 8.210 nan 0.000 0.415 184 G N -0.095 108.640 108.800 -0.108 0.000 4.144 184 G HA2 0.196 4.156 3.960 0.000 0.000 0.297 184 G HA3 0.196 4.156 3.960 0.000 0.000 0.297 184 G C 1.053 175.915 174.900 -0.064 0.000 1.090 184 G CA -0.271 44.779 45.100 -0.083 0.000 0.870 184 G HN 0.271 nan 8.290 nan 0.000 0.532 185 K N -0.161 120.192 120.400 -0.079 0.000 2.373 185 K HA 0.212 4.532 4.320 0.000 0.000 0.200 185 K C 0.454 177.020 176.600 -0.057 0.000 1.054 185 K CA -0.134 56.124 56.287 -0.048 0.000 1.065 185 K CB 1.510 33.996 32.500 -0.023 0.000 0.886 185 K HN 0.136 nan 8.250 nan 0.000 0.546 186 V N 3.304 123.161 119.914 -0.095 0.000 2.599 186 V HA -0.038 4.082 4.120 0.000 0.000 0.300 186 V C 0.724 176.782 176.094 -0.060 0.000 1.034 186 V CA 0.118 62.361 62.300 -0.095 0.000 1.115 186 V CB 0.601 32.334 31.823 -0.149 0.000 0.934 186 V HN 0.347 nan 8.190 nan 0.000 0.485 187 T N 1.045 115.584 114.554 -0.026 0.000 2.928 187 T HA 0.250 4.600 4.350 0.000 0.000 0.284 187 T C 1.237 175.953 174.700 0.028 0.000 1.008 187 T CA 0.091 62.193 62.100 0.004 0.000 1.057 187 T CB 1.583 70.467 68.868 0.026 0.000 1.018 187 T HN 0.588 nan 8.240 nan 0.000 0.493 188 S N 0.986 116.716 115.700 0.049 0.000 2.440 188 S HA -0.115 4.355 4.470 0.000 0.000 0.238 188 S C 1.717 176.467 174.600 0.250 0.000 1.010 188 S CA 1.339 59.612 58.200 0.123 0.000 0.972 188 S CB -0.804 62.462 63.200 0.111 0.000 0.774 188 S HN 0.581 nan 8.310 nan 0.000 0.501 189 V N 1.701 121.705 119.914 0.150 0.000 2.239 189 V HA -0.105 4.015 4.120 0.000 0.000 0.242 189 V C 2.318 178.528 176.094 0.192 0.000 1.038 189 V CA 1.958 64.346 62.300 0.146 0.000 1.002 189 V CB -0.886 30.973 31.823 0.059 0.000 0.641 189 V HN 0.520 nan 8.190 nan 0.000 0.449 190 E N 0.075 120.352 120.200 0.128 0.000 2.301 190 E HA -0.264 4.086 4.350 0.000 0.000 0.202 190 E C 2.075 178.781 176.600 0.178 0.000 1.017 190 E CA 1.346 57.824 56.400 0.129 0.000 0.831 190 E CB -0.271 29.462 29.700 0.056 0.000 0.742 190 E HN 0.534 nan 8.360 nan 0.000 0.491 191 L N -0.447 120.893 121.223 0.196 0.000 2.034 191 L HA -0.136 4.205 4.340 0.000 0.000 0.203 191 L C 2.307 179.421 176.870 0.407 0.000 1.074 191 L CA 1.215 56.205 54.840 0.250 0.000 0.748 191 L CB -0.536 41.584 42.059 0.102 0.000 0.905 191 L HN 0.128 nan 8.230 nan 0.000 0.439 192 H N 0.077 119.313 119.070 0.276 0.000 2.251 192 H HA -0.217 4.339 4.556 0.000 0.000 0.294 192 H C 1.928 177.301 175.328 0.076 0.000 1.078 192 H CA 2.065 58.148 56.048 0.060 0.000 1.246 192 H CB -0.414 29.334 29.762 -0.023 0.000 1.358 192 H HN 0.235 nan 8.280 nan 0.000 0.488 193 D N -0.484 120.068 120.400 0.252 0.000 2.191 193 D HA -0.201 4.439 4.640 0.000 0.000 0.195 193 D C 1.777 178.204 176.300 0.212 0.000 1.003 193 D CA 1.184 55.294 54.000 0.183 0.000 0.867 193 D CB -0.358 40.541 40.800 0.164 0.000 0.926 193 D HN 0.294 nan 8.370 nan 0.000 0.450 194 F N -0.123 119.893 119.950 0.111 0.000 2.367 194 F HA -0.047 4.480 4.527 0.000 0.000 0.298 194 F C 1.912 177.787 175.800 0.125 0.000 1.094 194 F CA 0.634 58.684 58.000 0.084 0.000 1.409 194 F CB 0.119 39.100 39.000 -0.031 0.000 1.064 194 F HN -0.171 nan 8.300 nan 0.000 0.528 195 V N 0.180 120.127 119.914 0.054 0.000 2.331 195 V HA -0.226 3.894 4.120 0.000 0.000 0.242 195 V C 2.162 178.243 176.094 -0.022 0.000 1.034 195 V CA 1.786 63.973 62.300 -0.188 0.000 1.027 195 V CB -0.627 30.934 31.823 -0.437 0.000 0.667 195 V HN 0.260 nan 8.190 nan 0.000 0.457 196 Q N 0.344 120.141 119.800 -0.004 0.000 2.268 196 Q HA -0.229 4.111 4.340 0.000 0.000 0.210 196 Q C 1.657 177.655 176.000 -0.002 0.000 0.988 196 Q CA 1.574 57.381 55.803 0.006 0.000 0.883 196 Q CB -0.244 28.508 28.738 0.024 0.000 0.911 196 Q HN 0.606 nan 8.270 nan 0.000 0.430 197 N N -1.030 117.672 118.700 0.005 0.000 2.325 197 N HA -0.008 4.732 4.740 0.000 0.000 0.182 197 N C 0.402 175.613 175.510 -0.499 0.000 1.088 197 N CA 0.684 53.629 53.050 -0.175 0.000 0.879 197 N CB 0.497 38.876 38.487 -0.179 0.000 0.983 197 N HN 0.409 nan 8.380 nan 0.000 0.471 198 H N -2.037 116.931 119.070 -0.170 0.000 3.583 198 H HA 0.281 4.837 4.556 0.000 0.000 0.251 198 H C -0.479 174.828 175.328 -0.035 0.000 1.060 198 H CA -0.283 55.643 56.048 -0.203 0.000 1.159 198 H CB 0.104 29.565 29.762 -0.501 0.000 1.496 198 H HN -0.055 nan 8.280 nan 0.000 0.540 199 F N 3.181 123.077 119.950 -0.090 0.000 2.509 199 F HA 0.341 4.868 4.527 0.000 0.000 0.344 199 F C 0.363 176.111 175.800 -0.087 0.000 1.197 199 F CA -0.748 57.200 58.000 -0.087 0.000 1.294 199 F CB -0.218 38.730 39.000 -0.088 0.000 1.643 199 F HN -0.087 nan 8.300 nan 0.000 0.596 200 T N -3.247 111.319 114.554 0.020 0.000 2.848 200 T HA 0.305 4.655 4.350 0.000 0.000 0.285 200 T C 1.154 175.836 174.700 -0.030 0.000 0.995 200 T CA -0.203 61.891 62.100 -0.010 0.000 0.970 200 T CB 1.690 70.537 68.868 -0.034 0.000 0.976 200 T HN 0.308 nan 8.240 nan 0.000 0.441 201 S N 3.380 119.067 115.700 -0.021 0.000 2.457 201 S HA -0.370 4.100 4.470 0.000 0.000 0.269 201 S C 2.369 176.953 174.600 -0.026 0.000 1.139 201 S CA 1.846 60.032 58.200 -0.022 0.000 1.176 201 S CB -1.513 61.678 63.200 -0.015 0.000 1.088 201 S HN 1.399 nan 8.310 nan 0.000 0.443 202 A N 3.182 125.986 122.820 -0.026 0.000 1.940 202 A HA -0.121 4.199 4.320 0.000 0.000 0.219 202 A C 2.182 179.749 177.584 -0.027 0.000 1.176 202 A CA 1.542 53.565 52.037 -0.023 0.000 0.631 202 A CB -0.691 18.297 19.000 -0.021 0.000 0.814 202 A HN 0.890 nan 8.150 nan 0.000 0.446 203 R N -1.361 119.113 120.500 -0.043 0.000 2.831 203 R HA 0.599 4.939 4.340 0.000 0.000 0.337 203 R C -0.530 175.723 176.300 -0.077 0.000 1.200 203 R CA -0.105 55.963 56.100 -0.053 0.000 1.088 203 R CB -0.191 30.069 30.300 -0.066 0.000 1.397 203 R HN 0.413 nan 8.270 nan 0.000 0.581 204 M N 0.380 119.946 119.600 -0.058 0.000 2.631 204 M HA 0.647 5.127 4.480 0.000 0.000 0.288 204 M C -1.447 174.843 176.300 -0.018 0.000 1.260 204 M CA -1.002 54.265 55.300 -0.056 0.000 0.842 204 M CB 2.848 35.406 32.600 -0.071 0.000 1.743 204 M HN 0.209 nan 8.290 nan 0.000 0.461 205 A N 1.989 124.821 122.820 0.020 0.000 2.509 205 A HA 0.541 4.861 4.320 0.000 0.000 0.282 205 A C -1.339 176.294 177.584 0.082 0.000 1.054 205 A CA -0.528 51.523 52.037 0.022 0.000 0.820 205 A CB 0.888 19.864 19.000 -0.039 0.000 1.333 205 A HN 0.752 nan 8.150 nan 0.000 0.409 206 L N 4.235 125.478 121.223 0.034 0.000 2.672 206 L HA 0.309 4.649 4.340 0.000 0.000 0.238 206 L C 0.158 177.040 176.870 0.021 0.000 1.392 206 L CA 0.371 55.233 54.840 0.038 0.000 1.238 206 L CB -0.787 41.276 42.059 0.008 0.000 1.548 206 L HN 0.494 nan 8.230 nan 0.000 0.423 207 V N 0.742 120.702 119.914 0.077 0.000 3.566 207 V HA 0.610 4.730 4.120 0.000 0.000 0.301 207 V C 1.071 177.178 176.094 0.023 0.000 1.105 207 V CA 0.277 62.587 62.300 0.018 0.000 1.142 207 V CB 0.579 32.432 31.823 0.050 0.000 1.107 207 V HN 0.740 nan 8.190 nan 0.000 0.481 208 G N 0.205 108.984 108.800 -0.036 0.000 2.355 208 G HA2 0.499 4.459 3.960 0.000 0.000 0.296 208 G HA3 0.499 4.459 3.960 0.000 0.000 0.296 208 G C -1.678 173.199 174.900 -0.038 0.000 1.507 208 G CA -0.802 44.283 45.100 -0.026 0.000 0.823 208 G HN 0.567 nan 8.290 nan 0.000 0.569 209 L N -0.157 121.069 121.223 0.005 0.000 2.216 209 L HA 0.703 5.043 4.340 0.000 0.000 0.260 209 L C 1.666 178.555 176.870 0.033 0.000 1.036 209 L CA -0.468 54.404 54.840 0.053 0.000 0.914 209 L CB 1.327 43.462 42.059 0.127 0.000 1.501 209 L HN 1.374 nan 8.230 nan 0.000 0.485 210 G N 1.104 109.932 108.800 0.046 0.000 2.471 210 G HA2 -0.118 3.842 3.960 0.000 0.000 0.301 210 G HA3 -0.118 3.842 3.960 0.000 0.000 0.301 210 G C -0.238 174.641 174.900 -0.035 0.000 0.902 210 G CA 0.875 45.974 45.100 -0.001 0.000 1.002 210 G HN 0.552 nan 8.290 nan 0.000 0.509 211 V N -3.868 116.028 119.914 -0.030 0.000 3.049 211 V HA 0.872 4.992 4.120 0.000 0.000 0.309 211 V C 0.128 176.209 176.094 -0.023 0.000 1.148 211 V CA -0.621 61.657 62.300 -0.036 0.000 0.990 211 V CB 1.755 33.561 31.823 -0.029 0.000 1.039 211 V HN 0.615 nan 8.190 nan 0.000 0.430 212 S N 0.005 115.697 115.700 -0.013 0.000 2.513 212 S HA 0.330 4.800 4.470 0.000 0.000 0.276 212 S C 0.820 175.468 174.600 0.080 0.000 1.254 212 S CA 0.218 58.434 58.200 0.027 0.000 1.053 212 S CB 0.179 63.386 63.200 0.011 0.000 0.958 212 S HN 1.073 nan 8.310 nan 0.000 0.491 213 H N 5.429 124.498 119.070 -0.001 0.000 2.387 213 H HA 0.033 4.589 4.556 0.000 0.000 0.299 213 H C -0.776 174.551 175.328 -0.002 0.000 1.090 213 H CA 1.187 57.234 56.048 -0.001 0.000 1.332 213 H CB -0.166 29.597 29.762 0.001 0.000 1.386 213 H HN 0.563 nan 8.280 nan 0.000 0.516 214 P HA -0.137 nan 4.420 nan 0.000 0.219 214 P C 1.398 178.739 177.300 0.068 0.000 1.146 214 P CA 1.157 64.296 63.100 0.065 0.000 0.808 214 P CB 0.169 31.885 31.700 0.027 0.000 0.779 215 V N 0.048 120.001 119.914 0.066 0.000 2.379 215 V HA -0.126 3.994 4.120 0.000 0.000 0.243 215 V C 2.579 178.700 176.094 0.045 0.000 1.035 215 V CA 1.005 63.328 62.300 0.039 0.000 1.035 215 V CB -1.316 30.518 31.823 0.019 0.000 0.673 215 V HN 0.007 nan 8.190 nan 0.000 0.457 216 L N 0.505 121.758 121.223 0.052 0.000 2.353 216 L HA -0.114 4.226 4.340 0.000 0.000 0.220 216 L C 2.165 179.068 176.870 0.056 0.000 1.133 216 L CA 1.873 56.724 54.840 0.020 0.000 0.798 216 L CB -0.794 41.228 42.059 -0.060 0.000 0.922 216 L HN 0.308 nan 8.230 nan 0.000 0.445 217 K N -0.570 119.907 120.400 0.129 0.000 2.078 217 K HA -0.060 4.260 4.320 0.000 0.000 0.203 217 K C 1.850 178.484 176.600 0.056 0.000 1.043 217 K CA 0.966 57.327 56.287 0.123 0.000 0.960 217 K CB -0.258 32.329 32.500 0.145 0.000 0.761 217 K HN 0.395 nan 8.250 nan 0.000 0.448 218 N N 0.672 119.398 118.700 0.042 0.000 2.651 218 N HA -0.072 4.668 4.740 0.000 0.000 0.193 218 N C 1.436 176.953 175.510 0.011 0.000 1.149 218 N CA 1.378 54.440 53.050 0.020 0.000 0.933 218 N CB -0.457 38.039 38.487 0.014 0.000 0.974 218 N HN 0.088 nan 8.380 nan 0.000 0.448 219 V N -1.046 118.877 119.914 0.014 0.000 3.085 219 V HA 0.247 4.367 4.120 0.000 0.000 0.245 219 V C 2.794 178.889 176.094 0.001 0.000 1.114 219 V CA 0.896 63.197 62.300 0.002 0.000 1.108 219 V CB -0.071 31.753 31.823 0.001 0.000 0.798 219 V HN 0.631 nan 8.190 nan 0.000 0.471 220 A N 1.352 124.179 122.820 0.010 0.000 2.186 220 A HA -0.232 4.088 4.320 0.000 0.000 0.219 220 A C 2.037 179.622 177.584 0.002 0.000 1.159 220 A CA 1.846 53.888 52.037 0.008 0.000 0.680 220 A CB -0.378 18.634 19.000 0.019 0.000 0.787 220 A HN 0.821 nan 8.150 nan 0.000 0.467 221 E N -0.143 120.058 120.200 0.001 0.000 2.106 221 E HA -0.237 4.113 4.350 0.000 0.000 0.192 221 E C 1.853 178.447 176.600 -0.010 0.000 0.984 221 E CA 1.494 57.891 56.400 -0.004 0.000 0.806 221 E CB -0.434 29.264 29.700 -0.003 0.000 0.750 221 E HN 0.723 nan 8.360 nan 0.000 0.458 222 Q N -0.109 119.683 119.800 -0.014 0.000 2.187 222 Q HA 0.029 4.369 4.340 0.000 0.000 0.199 222 Q C 1.961 177.947 176.000 -0.022 0.000 0.957 222 Q CA 0.735 56.525 55.803 -0.022 0.000 0.857 222 Q CB -0.026 28.695 28.738 -0.029 0.000 0.929 222 Q HN 0.262 nan 8.270 nan 0.000 0.453 223 L N 1.088 122.300 121.223 -0.018 0.000 2.633 223 L HA 0.011 4.351 4.340 0.000 0.000 0.235 223 L C 0.338 177.198 176.870 -0.016 0.000 1.163 223 L CA 0.686 55.516 54.840 -0.018 0.000 0.859 223 L CB -0.168 41.883 42.059 -0.013 0.000 0.973 223 L HN 0.101 nan 8.230 nan 0.000 0.451 224 L N 0.193 121.408 121.223 -0.014 0.000 2.356 224 L HA 0.227 4.567 4.340 0.000 0.000 0.282 224 L C 0.511 177.372 176.870 -0.016 0.000 1.132 224 L CA 0.598 55.431 54.840 -0.013 0.000 0.923 224 L CB -0.757 41.296 42.059 -0.010 0.000 1.278 224 L HN 0.322 nan 8.230 nan 0.000 0.436 225 N N 3.626 122.316 118.700 -0.017 0.000 2.082 225 N HA 0.344 5.084 4.740 0.000 0.000 0.228 225 N C -0.666 174.833 175.510 -0.018 0.000 1.341 225 N CA -0.057 52.981 53.050 -0.020 0.000 0.873 225 N CB 0.779 39.250 38.487 -0.026 0.000 1.137 225 N HN 0.457 nan 8.380 nan 0.000 0.505 226 I N -0.178 120.383 120.570 -0.014 0.000 2.827 226 I HA 0.329 4.499 4.170 0.000 0.000 0.298 226 I C 0.107 176.216 176.117 -0.013 0.000 1.235 226 I CA -0.658 60.634 61.300 -0.013 0.000 1.021 226 I CB 2.470 40.466 38.000 -0.006 0.000 1.259 226 I HN -0.092 nan 8.210 nan 0.000 0.427 227 R N 2.252 122.743 120.500 -0.015 0.000 2.493 227 R HA 0.200 4.540 4.340 0.000 0.000 0.177 227 R C 1.077 177.365 176.300 -0.020 0.000 0.861 227 R CA 0.230 56.321 56.100 -0.016 0.000 1.083 227 R CB -0.021 30.271 30.300 -0.013 0.000 1.328 227 R HN 0.817 nan 8.270 nan 0.000 0.615 228 G N 1.939 110.726 108.800 -0.023 0.000 2.620 228 G HA2 -0.198 3.762 3.960 0.000 0.000 0.328 228 G HA3 -0.198 3.762 3.960 0.000 0.000 0.328 228 G C 1.078 175.956 174.900 -0.037 0.000 0.310 228 G CA 0.741 45.824 45.100 -0.030 0.000 1.157 228 G HN 0.435 nan 8.290 nan 0.000 0.395 229 G N 1.223 110.006 108.800 -0.028 0.000 2.913 229 G HA2 0.081 4.041 3.960 0.000 0.000 0.269 229 G HA3 0.081 4.041 3.960 0.000 0.000 0.269 229 G C 0.946 175.822 174.900 -0.039 0.000 1.091 229 G CA 1.866 46.949 45.100 -0.027 0.000 0.753 229 G HN 1.877 nan 8.290 nan 0.000 0.776 230 L N -0.378 120.820 121.223 -0.041 0.000 2.388 230 L HA 0.858 5.198 4.340 0.000 0.000 0.267 230 L C 1.570 178.390 176.870 -0.084 0.000 0.995 230 L CA 0.495 55.302 54.840 -0.055 0.000 0.864 230 L CB 0.827 42.876 42.059 -0.017 0.000 1.216 230 L HN 0.713 nan 8.230 nan 0.000 0.430 231 G N 0.824 109.531 108.800 -0.156 0.000 2.394 231 G HA2 0.098 4.058 3.960 0.000 0.000 0.215 231 G HA3 0.098 4.058 3.960 0.000 0.000 0.215 231 G C 1.035 175.831 174.900 -0.175 0.000 1.165 231 G CA 1.691 46.688 45.100 -0.173 0.000 0.784 231 G HN 0.838 nan 8.290 nan 0.000 0.535 232 L N 0.759 121.827 121.223 -0.259 0.000 3.217 232 L HA 0.294 4.634 4.340 0.000 0.000 0.288 232 L C 0.921 177.829 176.870 0.062 0.000 1.202 232 L CA 0.725 55.503 54.840 -0.103 0.000 1.027 232 L CB 0.239 42.218 42.059 -0.132 0.000 1.427 232 L HN 0.307 nan 8.230 nan 0.000 0.600 233 S N -0.153 115.599 115.700 0.088 0.000 4.572 233 S HA -0.092 4.378 4.470 0.000 0.000 0.469 233 S C 0.703 175.357 174.600 0.090 0.000 0.896 233 S CA 0.331 58.624 58.200 0.154 0.000 1.233 233 S CB -1.792 61.445 63.200 0.062 0.000 2.275 233 S HN 0.747 nan 8.310 nan 0.000 0.334 234 G N 3.049 111.765 108.800 -0.140 0.000 2.343 234 G HA2 0.551 4.511 3.960 0.000 0.000 0.254 234 G HA3 0.551 4.511 3.960 0.000 0.000 0.254 234 G C 0.623 175.409 174.900 -0.190 0.000 1.277 234 G CA -0.277 44.562 45.100 -0.435 0.000 0.909 234 G HN 1.830 nan 8.290 nan 0.000 0.502 235 A N 3.213 125.978 122.820 -0.091 0.000 2.583 235 A HA 0.211 4.531 4.320 0.000 0.000 0.231 235 A C 0.994 178.565 177.584 -0.023 0.000 1.065 235 A CA 0.296 52.316 52.037 -0.028 0.000 0.760 235 A CB 0.202 19.206 19.000 0.007 0.000 1.001 235 A HN 0.748 nan 8.150 nan 0.000 0.509 236 K N 0.292 120.701 120.400 0.014 0.000 2.397 236 K HA 0.301 4.621 4.320 0.000 0.000 0.265 236 K C 0.217 176.865 176.600 0.079 0.000 0.982 236 K CA 0.636 56.948 56.287 0.042 0.000 0.931 236 K CB 0.360 32.891 32.500 0.051 0.000 0.943 236 K HN 0.732 nan 8.250 nan 0.000 0.501 237 A N 3.082 125.984 122.820 0.137 0.000 2.341 237 A HA 0.161 4.481 4.320 0.000 0.000 0.326 237 A C -0.537 177.204 177.584 0.261 0.000 1.402 237 A CA -0.651 51.538 52.037 0.254 0.000 0.957 237 A CB -0.019 19.219 19.000 0.398 0.000 1.151 237 A HN 0.583 nan 8.150 nan 0.000 0.533 238 K N 1.623 122.141 120.400 0.196 0.000 2.401 238 K HA 0.154 4.474 4.320 0.000 0.000 0.278 238 K C -0.551 176.118 176.600 0.116 0.000 1.018 238 K CA 0.087 56.455 56.287 0.135 0.000 0.981 238 K CB 0.633 33.187 32.500 0.090 0.000 0.933 238 K HN 0.677 nan 8.250 nan 0.000 0.477 239 Y N 2.611 122.855 120.300 -0.094 0.000 2.316 239 Y HA 0.281 4.831 4.550 0.000 0.000 0.324 239 Y C -0.074 175.739 175.900 -0.145 0.000 1.267 239 Y CA -0.534 57.423 58.100 -0.238 0.000 1.311 239 Y CB 0.983 39.313 38.460 -0.216 0.000 1.267 239 Y HN 0.587 nan 8.280 nan 0.000 0.516 240 R N 1.694 121.551 120.500 -1.072 0.000 2.604 240 R HA 0.452 4.792 4.340 0.000 0.000 0.270 240 R C -1.118 174.618 176.300 -0.940 0.000 1.052 240 R CA -0.502 55.158 56.100 -0.734 0.000 0.902 240 R CB 1.195 31.296 30.300 -0.332 0.000 1.233 240 R HN 0.946 nan 8.270 nan 0.000 0.455 241 G N 1.846 110.328 108.800 -0.530 0.000 3.636 241 G HA2 0.323 4.283 3.960 0.000 0.000 0.260 241 G HA3 0.323 4.283 3.960 0.000 0.000 0.260 241 G C 0.171 174.955 174.900 -0.192 0.000 1.014 241 G CA -0.121 44.780 45.100 -0.332 0.000 1.797 241 G HN 0.671 nan 8.290 nan 0.000 0.637 242 G N -0.020 108.662 108.800 -0.196 0.000 2.572 242 G HA2 0.508 4.468 3.960 0.000 0.000 0.261 242 G HA3 0.508 4.468 3.960 0.000 0.000 0.261 242 G C -0.491 174.375 174.900 -0.056 0.000 1.197 242 G CA -0.433 44.609 45.100 -0.097 0.000 0.870 242 G HN 0.410 nan 8.290 nan 0.000 0.548 243 E N -0.264 119.922 120.200 -0.023 0.000 2.313 243 E HA 0.376 4.726 4.350 0.000 0.000 0.280 243 E C -0.970 175.632 176.600 0.004 0.000 0.898 243 E CA -0.662 55.732 56.400 -0.010 0.000 0.803 243 E CB 1.272 30.983 29.700 0.018 0.000 1.286 243 E HN 0.587 nan 8.360 nan 0.000 0.401 244 I N 1.187 121.752 120.570 -0.008 0.000 2.503 244 I HA 0.560 4.730 4.170 0.000 0.000 0.282 244 I C -0.799 175.308 176.117 -0.017 0.000 1.059 244 I CA -0.963 60.338 61.300 0.002 0.000 1.081 244 I CB 1.347 39.357 38.000 0.018 0.000 1.210 244 I HN 0.244 nan 8.210 nan 0.000 0.450 245 R N 3.727 124.210 120.500 -0.028 0.000 2.404 245 R HA 0.442 4.782 4.340 0.000 0.000 0.291 245 R C -0.375 175.915 176.300 -0.016 0.000 1.025 245 R CA -0.507 55.560 56.100 -0.054 0.000 0.991 245 R CB 1.649 31.877 30.300 -0.121 0.000 1.053 245 R HN 0.621 nan 8.270 nan 0.000 0.479 246 E N 2.308 122.501 120.200 -0.011 0.000 2.376 246 E HA 0.021 4.371 4.350 0.000 0.000 0.236 246 E C -0.765 175.842 176.600 0.011 0.000 0.962 246 E CA -0.489 55.917 56.400 0.010 0.000 0.768 246 E CB 0.788 30.501 29.700 0.022 0.000 1.236 246 E HN 0.308 nan 8.360 nan 0.000 0.431 247 Q N 2.496 122.304 119.800 0.013 0.000 2.244 247 Q HA -0.019 4.321 4.340 0.000 0.000 0.278 247 Q C 0.137 176.153 176.000 0.026 0.000 1.093 247 Q CA 0.887 56.702 55.803 0.020 0.000 0.916 247 Q CB 0.167 28.919 28.738 0.024 0.000 1.159 247 Q HN 0.773 nan 8.270 nan 0.000 0.384 248 N N 0.911 119.628 118.700 0.029 0.000 1.997 248 N HA 0.038 4.778 4.740 0.000 0.000 0.225 248 N C 0.358 175.888 175.510 0.033 0.000 1.383 248 N CA -0.032 53.036 53.050 0.030 0.000 0.770 248 N CB 0.353 38.856 38.487 0.027 0.000 1.178 248 N HN 0.544 nan 8.380 nan 0.000 0.515 249 G N 1.729 110.554 108.800 0.041 0.000 2.172 249 G HA2 -0.235 3.725 3.960 0.000 0.000 0.244 249 G HA3 -0.235 3.725 3.960 0.000 0.000 0.244 249 G C -0.263 174.661 174.900 0.041 0.000 0.743 249 G CA 0.618 45.746 45.100 0.047 0.000 1.146 249 G HN 0.555 nan 8.290 nan 0.000 0.327 250 D N 0.622 121.049 120.400 0.045 0.000 2.463 250 D HA 0.250 4.890 4.640 0.000 0.000 0.224 250 D C 1.477 177.806 176.300 0.048 0.000 1.174 250 D CA 0.696 54.721 54.000 0.041 0.000 0.829 250 D CB 0.480 41.303 40.800 0.037 0.000 0.993 250 D HN 0.578 nan 8.370 nan 0.000 0.497 251 S N -0.221 115.507 115.700 0.047 0.000 2.675 251 S HA -0.234 4.236 4.470 0.000 0.000 0.258 251 S C 0.258 174.887 174.600 0.049 0.000 1.282 251 S CA 1.437 59.662 58.200 0.041 0.000 1.471 251 S CB -1.410 61.809 63.200 0.031 0.000 1.848 251 S HN 0.586 nan 8.310 nan 0.000 0.655 252 L N -1.457 119.808 121.223 0.070 0.000 2.516 252 L HA 0.878 5.218 4.340 0.000 0.000 0.267 252 L C -0.367 176.587 176.870 0.139 0.000 0.957 252 L CA -1.357 53.538 54.840 0.091 0.000 0.860 252 L CB 1.969 44.081 42.059 0.089 0.000 1.265 252 L HN -0.096 nan 8.230 nan 0.000 0.403 253 V N 1.801 121.788 119.914 0.123 0.000 2.775 253 V HA 0.299 4.419 4.120 0.000 0.000 0.299 253 V C -0.409 175.789 176.094 0.174 0.000 1.062 253 V CA 0.158 62.542 62.300 0.139 0.000 1.063 253 V CB 0.989 32.867 31.823 0.091 0.000 0.994 253 V HN 0.699 nan 8.190 nan 0.000 0.483 254 H N 1.850 120.942 119.070 0.037 0.000 2.489 254 H HA 0.784 5.340 4.556 0.000 0.000 0.343 254 H C -0.085 175.259 175.328 0.026 0.000 1.086 254 H CA 0.274 56.349 56.048 0.046 0.000 1.198 254 H CB 1.676 31.449 29.762 0.019 0.000 1.490 254 H HN 0.926 nan 8.280 nan 0.000 0.504 255 A N 2.204 125.087 122.820 0.105 0.000 2.515 255 A HA 0.887 5.207 4.320 0.000 0.000 0.298 255 A C -1.353 176.241 177.584 0.017 0.000 1.059 255 A CA -0.192 51.874 52.037 0.048 0.000 0.698 255 A CB 1.361 20.390 19.000 0.049 0.000 1.289 255 A HN 0.788 nan 8.150 nan 0.000 0.404 256 A N 1.263 124.024 122.820 -0.098 0.000 2.486 256 A HA 0.827 5.147 4.320 0.000 0.000 0.300 256 A C -1.149 176.255 177.584 -0.301 0.000 1.048 256 A CA -0.312 51.591 52.037 -0.222 0.000 0.696 256 A CB 0.963 19.788 19.000 -0.293 0.000 1.278 256 A HN 0.837 nan 8.150 nan 0.000 0.405 257 I N 1.428 121.711 120.570 -0.478 0.000 2.730 257 I HA 0.678 4.848 4.170 0.000 0.000 0.298 257 I C -0.920 175.161 176.117 -0.059 0.000 1.089 257 I CA -0.946 60.161 61.300 -0.322 0.000 1.041 257 I CB 2.416 40.137 38.000 -0.465 0.000 1.235 257 I HN 0.455 nan 8.210 nan 0.000 0.423 258 V N 2.810 122.794 119.914 0.116 0.000 3.216 258 V HA 0.808 4.928 4.120 0.000 0.000 0.302 258 V C -0.967 175.265 176.094 0.230 0.000 1.286 258 V CA -0.803 61.680 62.300 0.304 0.000 1.048 258 V CB 2.077 34.038 31.823 0.229 0.000 1.081 258 V HN 0.805 nan 8.190 nan 0.000 0.442 259 A N 1.284 124.265 122.820 0.268 0.000 2.411 259 A HA 0.742 5.062 4.320 0.000 0.000 0.285 259 A C -0.422 177.101 177.584 -0.101 0.000 1.129 259 A CA -0.497 51.574 52.037 0.056 0.000 0.736 259 A CB 1.146 20.155 19.000 0.015 0.000 1.186 259 A HN 1.149 nan 8.150 nan 0.000 0.445 260 E N 2.492 122.350 120.200 -0.571 0.000 2.739 260 E HA 0.266 4.616 4.350 0.000 0.000 0.278 260 E C 0.181 176.555 176.600 -0.376 0.000 0.978 260 E CA 1.571 57.540 56.400 -0.719 0.000 0.978 260 E CB 0.062 28.770 29.700 -1.652 0.000 0.982 260 E HN 1.853 nan 8.360 nan 0.000 0.469 261 S N 1.256 116.778 115.700 -0.295 0.000 2.708 261 S HA 0.526 4.996 4.470 0.000 0.000 0.274 261 S C -0.685 173.705 174.600 -0.351 0.000 0.927 261 S CA -0.565 57.466 58.200 -0.282 0.000 1.002 261 S CB -0.681 62.319 63.200 -0.333 0.000 1.265 261 S HN 2.081 nan 8.310 nan 0.000 0.457 262 A N -0.344 122.315 122.820 -0.268 0.000 2.434 262 A HA 0.402 4.722 4.320 0.000 0.000 0.685 262 A C 0.286 177.812 177.584 -0.097 0.000 0.145 262 A CA 0.611 52.541 52.037 -0.178 0.000 0.062 262 A CB -1.899 16.855 19.000 -0.410 0.000 3.970 262 A HN 2.676 nan 8.150 nan 0.000 0.548 263 A N 2.455 125.266 122.820 -0.014 0.000 2.475 263 A HA 0.767 5.087 4.320 0.000 0.000 0.301 263 A C 0.153 177.759 177.584 0.037 0.000 1.059 263 A CA -0.216 51.834 52.037 0.021 0.000 0.710 263 A CB 0.756 19.780 19.000 0.041 0.000 1.288 263 A HN 2.229 nan 8.150 nan 0.000 0.408 264 I N 0.400 121.004 120.570 0.057 0.000 2.668 264 I HA 0.445 4.615 4.170 0.000 0.000 0.285 264 I C 1.117 177.261 176.117 0.046 0.000 1.168 264 I CA 0.975 62.308 61.300 0.056 0.000 1.424 264 I CB -0.184 37.863 38.000 0.077 0.000 1.377 264 I HN 1.450 nan 8.210 nan 0.000 0.560 265 G N 3.911 112.732 108.800 0.034 0.000 2.268 265 G HA2 -0.218 3.742 3.960 0.000 0.000 0.240 265 G HA3 -0.218 3.742 3.960 0.000 0.000 0.240 265 G C 0.639 175.553 174.900 0.023 0.000 1.010 265 G CA -0.178 44.937 45.100 0.024 0.000 0.618 265 G HN 1.261 nan 8.290 nan 0.000 0.516 266 G N 0.517 109.336 108.800 0.032 0.000 2.335 266 G HA2 0.588 4.548 3.960 0.000 0.000 0.268 266 G HA3 0.588 4.548 3.960 0.000 0.000 0.268 266 G C 1.276 176.196 174.900 0.035 0.000 1.228 266 G CA 1.083 46.203 45.100 0.033 0.000 0.968 266 G HN 1.443 nan 8.290 nan 0.000 0.459 267 A N 2.343 125.176 122.820 0.022 0.000 1.997 267 A HA -0.182 4.138 4.320 0.000 0.000 0.221 267 A C 1.956 179.555 177.584 0.025 0.000 1.172 267 A CA 1.906 53.951 52.037 0.013 0.000 0.645 267 A CB -0.242 18.759 19.000 0.002 0.000 0.813 267 A HN 0.716 nan 8.150 nan 0.000 0.454 268 E N -0.409 119.821 120.200 0.049 0.000 2.515 268 E HA 0.083 4.433 4.350 0.000 0.000 0.201 268 E C 1.770 178.478 176.600 0.180 0.000 1.071 268 E CA 0.470 56.920 56.400 0.083 0.000 0.880 268 E CB -0.227 29.542 29.700 0.115 0.000 0.828 268 E HN 0.639 nan 8.360 nan 0.000 0.540 269 A N 1.878 124.782 122.820 0.141 0.000 1.822 269 A HA -0.236 4.084 4.320 0.000 0.000 0.214 269 A C 1.806 179.501 177.584 0.185 0.000 1.245 269 A CA 1.442 53.585 52.037 0.176 0.000 0.608 269 A CB -0.804 18.246 19.000 0.085 0.000 0.896 269 A HN 0.337 nan 8.150 nan 0.000 0.457 270 N N 0.625 119.373 118.700 0.080 0.000 2.182 270 N HA -0.346 4.395 4.740 0.000 0.000 0.200 270 N C 1.826 177.354 175.510 0.031 0.000 0.989 270 N CA 1.955 55.028 53.050 0.039 0.000 0.907 270 N CB -0.767 37.711 38.487 -0.014 0.000 1.048 270 N HN 0.568 nan 8.380 nan 0.000 0.494 271 A N 1.221 124.030 122.820 -0.018 0.000 1.859 271 A HA -0.198 4.122 4.320 0.000 0.000 0.218 271 A C 2.123 179.602 177.584 -0.174 0.000 1.209 271 A CA 1.855 53.797 52.037 -0.158 0.000 0.639 271 A CB -1.225 17.581 19.000 -0.323 0.000 0.835 271 A HN 0.238 nan 8.150 nan 0.000 0.450 272 F N 0.811 120.707 119.950 -0.091 0.000 2.095 272 F HA -0.204 4.323 4.527 0.000 0.000 0.298 272 F C 2.874 178.771 175.800 0.162 0.000 1.104 272 F CA 1.606 59.558 58.000 -0.081 0.000 1.232 272 F CB -0.950 37.980 39.000 -0.117 0.000 0.987 272 F HN 0.152 nan 8.300 nan 0.000 0.475 273 S N 0.266 116.163 115.700 0.328 0.000 2.378 273 S HA -0.229 4.241 4.470 0.000 0.000 0.229 273 S C 2.215 176.961 174.600 0.243 0.000 1.052 273 S CA 1.797 60.156 58.200 0.265 0.000 1.084 273 S CB -0.883 62.400 63.200 0.138 0.000 0.950 273 S HN 0.187 nan 8.310 nan 0.000 0.440 274 V N 1.368 121.340 119.914 0.097 0.000 2.667 274 V HA -0.048 4.072 4.120 0.000 0.000 0.252 274 V C 2.049 178.215 176.094 0.120 0.000 1.065 274 V CA 1.244 63.570 62.300 0.043 0.000 1.083 274 V CB -0.566 31.238 31.823 -0.031 0.000 0.692 274 V HN 0.375 nan 8.190 nan 0.000 0.468 275 L N 0.141 121.440 121.223 0.127 0.000 2.240 275 L HA -0.048 4.292 4.340 0.000 0.000 0.211 275 L C 2.311 179.379 176.870 0.330 0.000 1.106 275 L CA 1.799 56.727 54.840 0.147 0.000 0.793 275 L CB -0.776 41.276 42.059 -0.012 0.000 0.927 275 L HN 0.397 nan 8.230 nan 0.000 0.446 276 Q N -1.209 118.847 119.800 0.428 0.000 2.050 276 Q HA -0.255 4.085 4.340 0.000 0.000 0.202 276 Q C 1.897 177.996 176.000 0.166 0.000 0.980 276 Q CA 2.143 58.144 55.803 0.329 0.000 0.840 276 Q CB -0.100 28.841 28.738 0.338 0.000 0.898 276 Q HN 0.651 nan 8.270 nan 0.000 0.424 277 H N -0.542 118.585 119.070 0.094 0.000 2.384 277 H HA 0.037 4.593 4.556 0.000 0.000 0.300 277 H C 2.041 177.394 175.328 0.042 0.000 1.057 277 H CA 1.322 57.401 56.048 0.053 0.000 1.370 277 H CB -0.551 29.236 29.762 0.042 0.000 1.417 277 H HN 0.298 nan 8.280 nan 0.000 0.527 278 V N 1.064 121.087 119.914 0.181 0.000 2.439 278 V HA -0.154 3.966 4.120 0.000 0.000 0.253 278 V C 1.108 177.246 176.094 0.074 0.000 1.074 278 V CA 1.660 64.018 62.300 0.096 0.000 1.076 278 V CB -0.705 31.156 31.823 0.064 0.000 0.664 278 V HN 0.113 nan 8.190 nan 0.000 0.461 279 L N -1.149 120.129 121.223 0.091 0.000 2.344 279 L HA 0.734 5.074 4.340 0.000 0.000 0.272 279 L C 1.068 177.947 176.870 0.015 0.000 1.035 279 L CA 0.394 55.266 54.840 0.053 0.000 0.807 279 L CB 1.532 43.639 42.059 0.079 0.000 1.237 279 L HN 0.494 nan 8.230 nan 0.000 0.442 280 G N 0.877 109.678 108.800 0.002 0.000 2.475 280 G HA2 -0.241 3.719 3.960 0.000 0.000 0.198 280 G HA3 -0.241 3.719 3.960 0.000 0.000 0.198 280 G C 0.877 175.790 174.900 0.022 0.000 2.226 280 G CA 0.409 45.502 45.100 -0.013 0.000 1.626 280 G HN 0.735 nan 8.290 nan 0.000 0.534 281 A N 0.930 123.751 122.820 0.002 0.000 2.032 281 A HA -0.038 4.282 4.320 0.000 0.000 0.221 281 A C 2.043 179.661 177.584 0.056 0.000 1.165 281 A CA 2.485 54.531 52.037 0.015 0.000 0.645 281 A CB -0.602 18.399 19.000 0.003 0.000 0.807 281 A HN 0.519 nan 8.150 nan 0.000 0.453 282 N N -0.158 118.564 118.700 0.038 0.000 2.124 282 N HA -0.065 4.675 4.740 0.000 0.000 0.188 282 N C -0.724 174.804 175.510 0.029 0.000 1.045 282 N CA 1.626 54.692 53.050 0.027 0.000 0.846 282 N CB -1.475 37.015 38.487 0.006 0.000 1.020 282 N HN 0.342 nan 8.380 nan 0.000 0.432 283 P HA -0.205 nan 4.420 nan 0.000 0.216 283 P C 1.411 178.753 177.300 0.070 0.000 1.153 283 P CA 1.578 64.666 63.100 -0.021 0.000 0.858 283 P CB -0.161 31.494 31.700 -0.074 0.000 0.789 284 H N 0.741 119.858 119.070 0.079 0.000 2.253 284 H HA -0.060 4.496 4.556 0.000 0.000 0.299 284 H C 1.746 177.203 175.328 0.215 0.000 1.064 284 H CA 1.613 57.808 56.048 0.245 0.000 1.264 284 H CB -0.612 29.214 29.762 0.107 0.000 1.371 284 H HN -0.173 nan 8.280 nan 0.000 0.493 285 V N 1.592 121.694 119.914 0.313 0.000 3.284 285 V HA -0.179 3.941 4.120 0.000 0.000 0.273 285 V C 2.497 178.631 176.094 0.066 0.000 1.178 285 V CA 1.997 64.409 62.300 0.187 0.000 1.177 285 V CB -1.154 30.744 31.823 0.125 0.000 0.793 285 V HN 0.588 nan 8.190 nan 0.000 0.536 286 K N -0.132 120.281 120.400 0.022 0.000 2.361 286 K HA 0.419 4.739 4.320 0.000 0.000 0.194 286 K C 1.336 177.860 176.600 -0.128 0.000 1.032 286 K CA 0.761 57.021 56.287 -0.045 0.000 1.048 286 K CB -0.141 32.328 32.500 -0.051 0.000 0.842 286 K HN 0.555 nan 8.250 nan 0.000 0.526 287 R N 1.009 121.370 120.500 -0.231 0.000 2.402 287 R HA 0.621 4.961 4.340 0.000 0.000 0.290 287 R C 0.606 176.532 176.300 -0.624 0.000 1.321 287 R CA -0.200 55.609 56.100 -0.484 0.000 1.283 287 R CB -0.268 29.582 30.300 -0.749 0.000 1.111 287 R HN 0.643 nan 8.270 nan 0.000 0.578 306 P HA 0.483 nan 4.420 nan 0.000 0.274 306 P C -1.261 176.142 177.300 0.172 0.000 1.470 306 P CA 0.317 63.462 63.100 0.075 0.000 1.001 306 P CB -1.113 30.561 31.700 -0.043 0.000 1.332 307 F N 0.506 120.394 119.950 -0.104 0.000 3.698 307 F HA 0.802 5.329 4.527 0.000 0.000 0.330 307 F C -1.931 173.817 175.800 -0.087 0.000 1.176 307 F CA -1.086 56.854 58.000 -0.101 0.000 0.899 307 F CB 0.612 39.539 39.000 -0.122 0.000 1.645 307 F HN 0.167 nan 8.300 nan 0.000 0.522 308 D N -0.448 119.556 120.400 -0.661 0.000 2.734 308 D HA 0.558 5.198 4.640 0.000 0.000 0.224 308 D C -1.918 174.292 176.300 -0.150 0.000 1.222 308 D CA 0.202 53.831 54.000 -0.620 0.000 0.761 308 D CB 2.000 42.627 40.800 -0.288 0.000 1.569 308 D HN 1.523 nan 8.370 nan 0.000 0.477 309 V N -0.211 119.658 119.914 -0.075 0.000 3.023 309 V HA 0.700 4.820 4.120 0.000 0.000 0.294 309 V C -0.765 175.304 176.094 -0.042 0.000 1.324 309 V CA -0.464 61.859 62.300 0.038 0.000 0.979 309 V CB 2.218 34.180 31.823 0.233 0.000 1.093 309 V HN 0.483 nan 8.190 nan 0.000 0.434 310 S N 1.019 116.628 115.700 -0.152 0.000 2.671 310 S HA 0.932 5.402 4.470 0.000 0.000 0.277 310 S C -0.184 174.382 174.600 -0.058 0.000 1.165 310 S CA -0.158 57.942 58.200 -0.168 0.000 0.822 310 S CB 1.792 64.783 63.200 -0.348 0.000 1.150 310 S HN 2.338 nan 8.310 nan 0.000 0.479 311 A N 1.223 124.007 122.820 -0.059 0.000 2.302 311 A HA 0.647 4.967 4.320 0.000 0.000 0.295 311 A C -0.833 176.717 177.584 -0.056 0.000 1.235 311 A CA -0.189 51.802 52.037 -0.077 0.000 0.876 311 A CB -0.487 18.443 19.000 -0.118 0.000 1.133 311 A HN 0.603 nan 8.150 nan 0.000 0.533 312 F N 3.331 123.162 119.950 -0.199 0.000 2.410 312 F HA 0.542 5.069 4.527 0.000 0.000 0.348 312 F C 0.027 175.629 175.800 -0.330 0.000 1.106 312 F CA -0.553 57.386 58.000 -0.102 0.000 1.163 312 F CB 0.980 40.002 39.000 0.037 0.000 1.129 312 F HN 0.616 nan 8.300 nan 0.000 0.516 313 N N 4.169 122.272 118.700 -0.995 0.000 2.478 313 N HA 0.647 5.387 4.740 0.000 0.000 0.291 313 N C -2.057 172.976 175.510 -0.795 0.000 1.090 313 N CA -0.364 52.238 53.050 -0.748 0.000 0.911 313 N CB 1.720 40.083 38.487 -0.206 0.000 1.546 313 N HN 0.757 nan 8.380 nan 0.000 0.500 314 A N 2.115 124.494 122.820 -0.734 0.000 2.353 314 A HA 0.682 5.002 4.320 0.000 0.000 0.299 314 A C -0.997 176.294 177.584 -0.489 0.000 1.089 314 A CA -0.612 51.087 52.037 -0.563 0.000 0.736 314 A CB 1.066 19.707 19.000 -0.599 0.000 1.195 314 A HN 0.490 nan 8.150 nan 0.000 0.447 315 S N 2.236 117.764 115.700 -0.287 0.000 2.498 315 S HA 0.612 5.082 4.470 0.000 0.000 0.324 315 S C -0.969 173.651 174.600 0.033 0.000 1.071 315 S CA -0.226 57.883 58.200 -0.152 0.000 1.113 315 S CB 0.028 63.205 63.200 -0.040 0.000 0.976 315 S HN 0.513 nan 8.310 nan 0.000 0.462 316 Y N 1.372 121.694 120.300 0.036 0.000 2.545 316 Y HA 0.342 4.892 4.550 0.000 0.000 0.324 316 Y C 2.080 178.007 175.900 0.045 0.000 1.220 316 Y CA -1.876 56.253 58.100 0.049 0.000 1.290 316 Y CB 0.317 38.813 38.460 0.060 0.000 1.355 316 Y HN 0.652 nan 8.280 nan 0.000 0.516 317 S N 0.238 116.071 115.700 0.220 0.000 2.359 317 S HA -0.241 4.229 4.470 0.000 0.000 0.222 317 S C 0.510 175.178 174.600 0.113 0.000 1.038 317 S CA 1.987 60.264 58.200 0.129 0.000 1.051 317 S CB -0.661 62.593 63.200 0.090 0.000 0.944 317 S HN 0.736 nan 8.310 nan 0.000 0.433 318 D N -0.300 120.175 120.400 0.124 0.000 2.772 318 D HA 0.644 5.284 4.640 0.000 0.000 0.272 318 D C 0.019 176.403 176.300 0.140 0.000 1.314 318 D CA -0.143 53.921 54.000 0.106 0.000 0.835 318 D CB 0.567 41.415 40.800 0.081 0.000 1.080 318 D HN 0.348 nan 8.370 nan 0.000 0.482 319 S N -1.961 113.837 115.700 0.164 0.000 2.621 319 S HA 0.694 5.164 4.470 0.000 0.000 0.271 319 S C -1.008 173.659 174.600 0.112 0.000 1.131 319 S CA -0.331 57.968 58.200 0.165 0.000 0.962 319 S CB 0.635 64.036 63.200 0.336 0.000 1.199 319 S HN 0.809 nan 8.310 nan 0.000 0.474 320 G N -0.195 108.625 108.800 0.034 0.000 2.435 320 G HA2 0.588 4.548 3.960 0.000 0.000 0.296 320 G HA3 0.588 4.548 3.960 0.000 0.000 0.296 320 G C -2.299 172.492 174.900 -0.181 0.000 1.240 320 G CA -0.141 44.839 45.100 -0.200 0.000 0.872 320 G HN 1.096 nan 8.290 nan 0.000 0.480 321 L N -1.116 119.954 121.223 -0.255 0.000 2.775 321 L HA 0.754 5.094 4.340 0.000 0.000 0.263 321 L C -1.879 174.952 176.870 -0.065 0.000 1.017 321 L CA -0.709 54.071 54.840 -0.100 0.000 0.891 321 L CB 2.845 44.925 42.059 0.036 0.000 1.482 321 L HN 0.695 nan 8.230 nan 0.000 0.410 322 F N -0.004 119.925 119.950 -0.035 0.000 2.639 322 F HA 0.698 5.225 4.527 0.000 0.000 0.320 322 F C -0.190 175.799 175.800 0.316 0.000 1.128 322 F CA 0.451 58.468 58.000 0.028 0.000 1.037 322 F CB 1.919 40.870 39.000 -0.082 0.000 1.288 322 F HN 0.555 nan 8.300 nan 0.000 0.463 323 G N 3.111 111.814 108.800 -0.162 0.000 2.637 323 G HA2 0.480 4.440 3.960 0.000 0.000 0.112 323 G HA3 0.480 4.440 3.960 0.000 0.000 0.112 323 G C -1.800 173.131 174.900 0.052 0.000 1.181 323 G CA 0.106 45.245 45.100 0.065 0.000 1.150 323 G HN 1.198 nan 8.290 nan 0.000 0.561 324 F N -0.474 119.558 119.950 0.136 0.000 2.652 324 F HA 0.681 5.208 4.527 0.000 0.000 0.320 324 F C -1.505 174.407 175.800 0.187 0.000 1.115 324 F CA -2.042 56.026 58.000 0.113 0.000 1.053 324 F CB 0.325 39.334 39.000 0.016 0.000 1.297 324 F HN 0.778 nan 8.300 nan 0.000 0.471 325 Y N 0.312 120.693 120.300 0.136 0.000 2.361 325 Y HA 0.789 5.339 4.550 0.000 0.000 0.332 325 Y C -0.170 175.814 175.900 0.139 0.000 1.101 325 Y CA -1.592 56.530 58.100 0.037 0.000 1.137 325 Y CB 1.415 39.827 38.460 -0.079 0.000 1.207 325 Y HN 0.762 nan 8.280 nan 0.000 0.463 326 T N 2.017 116.703 114.554 0.220 0.000 3.064 326 T HA 0.534 4.884 4.350 0.000 0.000 0.367 326 T C -0.566 174.146 174.700 0.020 0.000 1.202 326 T CA -0.574 61.610 62.100 0.139 0.000 1.133 326 T CB -0.700 68.311 68.868 0.237 0.000 1.074 326 T HN 0.679 nan 8.240 nan 0.000 0.519 327 I N 3.911 124.409 120.570 -0.120 0.000 2.505 327 I HA 0.344 4.514 4.170 0.000 0.000 0.287 327 I C 0.639 176.733 176.117 -0.038 0.000 1.104 327 I CA 0.229 61.364 61.300 -0.275 0.000 1.387 327 I CB 0.142 37.930 38.000 -0.355 0.000 1.404 327 I HN 0.831 nan 8.210 nan 0.000 0.528 328 S N 4.408 120.119 115.700 0.018 0.000 2.556 328 S HA 0.365 4.835 4.470 0.000 0.000 0.271 328 S C -0.789 173.860 174.600 0.082 0.000 1.135 328 S CA -1.075 57.181 58.200 0.092 0.000 0.858 328 S CB 1.712 64.985 63.200 0.122 0.000 1.114 328 S HN 0.637 nan 8.310 nan 0.000 0.468 329 Q N 0.676 120.524 119.800 0.080 0.000 2.479 329 Q HA 0.393 4.733 4.340 0.000 0.000 0.267 329 Q C 1.411 177.466 176.000 0.092 0.000 1.071 329 Q CA 0.438 56.279 55.803 0.063 0.000 0.935 329 Q CB 0.513 29.253 28.738 0.003 0.000 1.295 329 Q HN 0.942 nan 8.270 nan 0.000 0.476 330 A N 3.051 125.904 122.820 0.055 0.000 2.240 330 A HA -0.256 4.064 4.320 0.000 0.000 0.199 330 A C 1.960 179.512 177.584 -0.054 0.000 1.172 330 A CA 2.168 54.207 52.037 0.004 0.000 0.807 330 A CB -1.811 17.157 19.000 -0.054 0.000 0.830 330 A HN 1.084 nan 8.150 nan 0.000 0.527 331 A N -2.351 120.307 122.820 -0.270 0.000 2.067 331 A HA -0.189 4.131 4.320 0.000 0.000 0.224 331 A C 1.636 179.109 177.584 -0.185 0.000 1.172 331 A CA 2.181 53.968 52.037 -0.417 0.000 0.662 331 A CB -0.898 17.869 19.000 -0.389 0.000 0.814 331 A HN 0.703 nan 8.150 nan 0.000 0.468 332 Y N -1.027 119.221 120.300 -0.086 0.000 2.583 332 Y HA 0.468 5.018 4.550 0.000 0.000 0.294 332 Y C 2.026 177.910 175.900 -0.027 0.000 1.170 332 Y CA -0.308 57.764 58.100 -0.047 0.000 1.265 332 Y CB -0.599 37.831 38.460 -0.050 0.000 1.119 332 Y HN 0.319 nan 8.280 nan 0.000 0.522 333 A N -0.177 122.698 122.820 0.093 0.000 1.903 333 A HA 0.106 4.426 4.320 0.000 0.000 0.213 333 A C 2.495 180.114 177.584 0.059 0.000 1.185 333 A CA 1.226 53.312 52.037 0.081 0.000 0.628 333 A CB -1.008 18.041 19.000 0.081 0.000 0.830 333 A HN 0.488 nan 8.150 nan 0.000 0.446 334 G N -0.014 108.816 108.800 0.051 0.000 2.587 334 G HA2 -0.303 3.657 3.960 0.000 0.000 0.217 334 G HA3 -0.303 3.657 3.960 0.000 0.000 0.217 334 G C 1.521 176.435 174.900 0.023 0.000 1.240 334 G CA 1.182 46.306 45.100 0.041 0.000 0.794 334 G HN 0.615 nan 8.290 nan 0.000 0.580 335 Q N -0.116 119.679 119.800 -0.008 0.000 2.012 335 Q HA -0.200 4.140 4.340 0.000 0.000 0.211 335 Q C 2.791 178.774 176.000 -0.029 0.000 1.009 335 Q CA 2.062 57.850 55.803 -0.024 0.000 0.866 335 Q CB -0.871 27.836 28.738 -0.051 0.000 0.945 335 Q HN 0.326 nan 8.270 nan 0.000 0.414 336 V N 2.216 122.109 119.914 -0.035 0.000 2.233 336 V HA -0.336 3.785 4.120 0.000 0.000 0.252 336 V C 2.427 178.504 176.094 -0.027 0.000 1.063 336 V CA 2.484 64.735 62.300 -0.081 0.000 1.032 336 V CB -1.071 30.731 31.823 -0.036 0.000 0.645 336 V HN 0.492 nan 8.190 nan 0.000 0.446 337 I N -1.458 119.151 120.570 0.064 0.000 2.163 337 I HA -0.267 3.903 4.170 0.000 0.000 0.243 337 I C 2.458 178.645 176.117 0.116 0.000 1.085 337 I CA 1.993 63.390 61.300 0.161 0.000 1.347 337 I CB -0.878 37.255 38.000 0.222 0.000 1.044 337 I HN 0.215 nan 8.210 nan 0.000 0.408 338 K N 1.766 122.219 120.400 0.090 0.000 2.000 338 K HA -0.219 4.101 4.320 0.000 0.000 0.218 338 K C 2.443 179.100 176.600 0.095 0.000 1.053 338 K CA 2.169 58.525 56.287 0.115 0.000 0.946 338 K CB -0.572 31.972 32.500 0.072 0.000 0.723 338 K HN 0.491 nan 8.250 nan 0.000 0.446 339 A N 1.348 124.169 122.820 0.001 0.000 1.917 339 A HA -0.205 4.115 4.320 0.000 0.000 0.219 339 A C 2.380 179.905 177.584 -0.099 0.000 1.182 339 A CA 2.170 54.177 52.037 -0.050 0.000 0.633 339 A CB -0.888 18.049 19.000 -0.106 0.000 0.819 339 A HN 0.430 nan 8.150 nan 0.000 0.448 340 A N -1.642 121.076 122.820 -0.171 0.000 1.908 340 A HA -0.136 4.184 4.320 0.000 0.000 0.218 340 A C 2.155 179.465 177.584 -0.456 0.000 1.181 340 A CA 1.834 53.651 52.037 -0.366 0.000 0.627 340 A CB -0.765 17.916 19.000 -0.531 0.000 0.818 340 A HN 0.729 nan 8.150 nan 0.000 0.445 341 Y N 1.421 121.470 120.300 -0.419 0.000 2.109 341 Y HA -0.196 4.354 4.550 0.000 0.000 0.285 341 Y C 2.291 178.184 175.900 -0.013 0.000 1.131 341 Y CA 1.869 59.892 58.100 -0.128 0.000 1.121 341 Y CB -0.478 38.084 38.460 0.171 0.000 0.987 341 Y HN 0.340 nan 8.280 nan 0.000 0.495 342 N N 0.287 118.997 118.700 0.016 0.000 2.096 342 N HA -0.263 4.477 4.740 0.000 0.000 0.195 342 N C 1.751 177.200 175.510 -0.102 0.000 1.017 342 N CA 1.798 54.810 53.050 -0.063 0.000 0.870 342 N CB -0.442 38.041 38.487 -0.008 0.000 1.024 342 N HN 0.532 nan 8.380 nan 0.000 0.434 343 Q N 0.527 120.266 119.800 -0.102 0.000 2.084 343 Q HA -0.035 4.305 4.340 0.000 0.000 0.202 343 Q C 2.237 178.178 176.000 -0.098 0.000 0.978 343 Q CA 0.815 56.562 55.803 -0.095 0.000 0.844 343 Q CB -0.233 28.444 28.738 -0.102 0.000 0.898 343 Q HN 0.268 nan 8.270 nan 0.000 0.426 344 V N 1.115 120.948 119.914 -0.135 0.000 2.759 344 V HA -0.199 3.921 4.120 0.000 0.000 0.256 344 V C 2.276 178.337 176.094 -0.054 0.000 1.080 344 V CA 1.497 63.736 62.300 -0.100 0.000 1.101 344 V CB -0.515 31.206 31.823 -0.170 0.000 0.698 344 V HN 0.291 nan 8.190 nan 0.000 0.477 345 K N 1.329 121.654 120.400 -0.126 0.000 1.979 345 K HA -0.165 4.155 4.320 0.000 0.000 0.213 345 K C 2.223 178.788 176.600 -0.057 0.000 1.036 345 K CA 1.928 58.144 56.287 -0.118 0.000 0.954 345 K CB -0.635 31.737 32.500 -0.214 0.000 0.743 345 K HN 0.524 nan 8.250 nan 0.000 0.443 346 T N -1.070 113.448 114.554 -0.059 0.000 3.093 346 T HA -0.138 4.212 4.350 0.000 0.000 0.270 346 T C 1.912 176.595 174.700 -0.028 0.000 1.170 346 T CA 1.251 63.329 62.100 -0.036 0.000 1.072 346 T CB -1.137 67.712 68.868 -0.032 0.000 0.863 346 T HN 0.317 nan 8.240 nan 0.000 0.562 347 I N -0.103 120.449 120.570 -0.029 0.000 2.852 347 I HA 0.734 4.904 4.170 0.000 0.000 0.264 347 I C 2.907 179.013 176.117 -0.020 0.000 1.179 347 I CA 1.004 62.291 61.300 -0.021 0.000 1.480 347 I CB -1.527 36.462 38.000 -0.017 0.000 1.111 347 I HN 0.635 nan 8.210 nan 0.000 0.441 348 A N -0.897 121.915 122.820 -0.013 0.000 1.975 348 A HA -0.024 4.296 4.320 0.000 0.000 0.215 348 A C 1.798 179.373 177.584 -0.015 0.000 1.170 348 A CA 0.609 52.639 52.037 -0.011 0.000 0.656 348 A CB -0.401 18.608 19.000 0.013 0.000 0.821 348 A HN 0.731 nan 8.150 nan 0.000 0.449 349 Q N 0.099 119.890 119.800 -0.015 0.000 2.642 349 Q HA 0.347 4.688 4.340 0.000 0.000 0.319 349 Q C 0.257 176.247 176.000 -0.016 0.000 1.030 349 Q CA 0.080 55.875 55.803 -0.014 0.000 0.943 349 Q CB -0.435 28.295 28.738 -0.013 0.000 1.323 349 Q HN 0.698 nan 8.270 nan 0.000 0.419 350 G N 2.388 111.177 108.800 -0.018 0.000 2.392 350 G HA2 -0.312 3.648 3.960 0.000 0.000 0.290 350 G HA3 -0.312 3.648 3.960 0.000 0.000 0.290 350 G C -0.319 174.571 174.900 -0.016 0.000 1.032 350 G CA 0.263 45.352 45.100 -0.018 0.000 1.269 350 G HN 0.645 nan 8.290 nan 0.000 0.511 351 N N -0.501 118.189 118.700 -0.017 0.000 2.664 351 N HA 0.414 5.154 4.740 0.000 0.000 0.287 351 N C -0.578 174.924 175.510 -0.013 0.000 1.869 351 N CA -0.415 52.627 53.050 -0.014 0.000 0.832 351 N CB 0.912 39.390 38.487 -0.015 0.000 1.293 351 N HN 0.199 nan 8.380 nan 0.000 0.498 352 V N 1.858 121.763 119.914 -0.014 0.000 2.629 352 V HA 0.165 4.285 4.120 0.000 0.000 0.263 352 V C 0.185 176.271 176.094 -0.013 0.000 0.959 352 V CA -0.832 61.460 62.300 -0.013 0.000 0.869 352 V CB 0.801 32.612 31.823 -0.020 0.000 1.060 352 V HN 0.481 nan 8.190 nan 0.000 0.474 353 S N 2.423 118.117 115.700 -0.009 0.000 2.568 353 S HA 0.120 4.590 4.470 0.000 0.000 0.282 353 S C 0.995 175.588 174.600 -0.012 0.000 1.338 353 S CA -0.282 57.912 58.200 -0.010 0.000 1.045 353 S CB 0.560 63.757 63.200 -0.006 0.000 0.873 353 S HN 0.623 nan 8.310 nan 0.000 0.516 354 N N 1.213 119.905 118.700 -0.014 0.000 2.635 354 N HA -0.089 4.651 4.740 0.000 0.000 0.191 354 N C 1.315 176.818 175.510 -0.013 0.000 1.155 354 N CA 0.785 53.825 53.050 -0.016 0.000 0.927 354 N CB -0.232 38.244 38.487 -0.018 0.000 0.976 354 N HN 0.895 nan 8.380 nan 0.000 0.448 355 E N 1.206 121.401 120.200 -0.009 0.000 2.057 355 E HA 0.000 4.350 4.350 0.000 0.000 0.190 355 E C 1.185 177.784 176.600 -0.002 0.000 0.969 355 E CA 0.333 56.729 56.400 -0.006 0.000 0.812 355 E CB 0.016 29.713 29.700 -0.004 0.000 0.777 355 E HN 0.331 nan 8.360 nan 0.000 0.455 356 N N 0.140 118.841 118.700 0.000 0.000 2.132 356 N HA -0.206 4.535 4.740 0.000 0.000 0.191 356 N C 1.892 177.407 175.510 0.009 0.000 1.015 356 N CA 1.457 54.512 53.050 0.008 0.000 0.864 356 N CB 0.028 38.519 38.487 0.008 0.000 1.006 356 N HN 0.041 nan 8.380 nan 0.000 0.430 357 V N 0.989 120.901 119.914 -0.003 0.000 2.379 357 V HA -0.221 3.899 4.120 0.000 0.000 0.245 357 V C 2.430 178.515 176.094 -0.016 0.000 1.044 357 V CA 1.505 63.798 62.300 -0.011 0.000 1.036 357 V CB -0.659 31.150 31.823 -0.023 0.000 0.664 357 V HN 0.356 nan 8.190 nan 0.000 0.453 358 Q N 0.190 119.982 119.800 -0.014 0.000 2.030 358 Q HA -0.254 4.086 4.340 0.000 0.000 0.204 358 Q C 2.288 178.281 176.000 -0.011 0.000 0.986 358 Q CA 2.276 58.070 55.803 -0.015 0.000 0.843 358 Q CB -0.303 28.428 28.738 -0.012 0.000 0.904 358 Q HN 0.612 nan 8.270 nan 0.000 0.420 359 A N 0.961 123.781 122.820 -0.000 0.000 1.851 359 A HA -0.193 4.127 4.320 0.000 0.000 0.216 359 A C 2.340 179.933 177.584 0.015 0.000 1.195 359 A CA 2.199 54.242 52.037 0.010 0.000 0.622 359 A CB -1.308 17.703 19.000 0.019 0.000 0.831 359 A HN 0.594 nan 8.150 nan 0.000 0.444 360 A N -0.465 122.370 122.820 0.025 0.000 1.940 360 A HA -0.195 4.125 4.320 0.000 0.000 0.219 360 A C 2.083 179.609 177.584 -0.097 0.000 1.176 360 A CA 1.974 54.030 52.037 0.032 0.000 0.631 360 A CB -0.504 18.548 19.000 0.086 0.000 0.814 360 A HN 0.580 nan 8.150 nan 0.000 0.446 361 K N -0.186 120.171 120.400 -0.072 0.000 2.152 361 K HA -0.134 4.186 4.320 0.000 0.000 0.206 361 K C 1.611 178.155 176.600 -0.093 0.000 1.048 361 K CA 1.418 57.648 56.287 -0.095 0.000 0.933 361 K CB -0.181 32.283 32.500 -0.060 0.000 0.721 361 K HN 0.485 nan 8.250 nan 0.000 0.447 362 N N 0.819 119.486 118.700 -0.055 0.000 2.250 362 N HA -0.079 4.661 4.740 0.000 0.000 0.181 362 N C 1.404 176.901 175.510 -0.021 0.000 1.017 362 N CA 0.935 53.968 53.050 -0.029 0.000 0.866 362 N CB 0.057 38.540 38.487 -0.007 0.000 0.985 362 N HN 0.198 nan 8.380 nan 0.000 0.429 363 K N 1.109 121.499 120.400 -0.017 0.000 2.063 363 K HA -0.051 4.269 4.320 0.000 0.000 0.208 363 K C 2.133 178.735 176.600 0.004 0.000 1.048 363 K CA 0.777 57.096 56.287 0.052 0.000 0.928 363 K CB -0.168 32.475 32.500 0.238 0.000 0.713 363 K HN 0.120 nan 8.250 nan 0.000 0.442 364 L N 1.252 122.338 121.223 -0.229 0.000 2.046 364 L HA -0.204 4.136 4.340 0.000 0.000 0.208 364 L C 2.256 179.144 176.870 0.029 0.000 1.077 364 L CA 1.371 56.114 54.840 -0.161 0.000 0.747 364 L CB -0.298 41.588 42.059 -0.289 0.000 0.896 364 L HN 0.174 nan 8.230 nan 0.000 0.432 365 K N -0.097 120.306 120.400 0.005 0.000 2.074 365 K HA -0.218 4.102 4.320 0.000 0.000 0.209 365 K C 2.064 178.746 176.600 0.135 0.000 1.048 365 K CA 1.515 57.844 56.287 0.071 0.000 0.926 365 K CB -0.310 32.207 32.500 0.029 0.000 0.713 365 K HN 0.331 nan 8.250 nan 0.000 0.444 366 A N 2.084 124.957 122.820 0.089 0.000 1.822 366 A HA -0.181 4.139 4.320 0.000 0.000 0.214 366 A C 1.894 179.540 177.584 0.104 0.000 1.245 366 A CA 1.512 53.599 52.037 0.084 0.000 0.608 366 A CB -0.582 18.459 19.000 0.067 0.000 0.896 366 A HN 0.155 nan 8.150 nan 0.000 0.457 367 K N -1.569 118.905 120.400 0.125 0.000 2.207 367 K HA -0.279 4.041 4.320 0.000 0.000 0.208 367 K C 1.861 178.543 176.600 0.136 0.000 1.046 367 K CA 2.196 58.563 56.287 0.134 0.000 0.929 367 K CB -0.542 32.075 32.500 0.195 0.000 0.720 367 K HN 0.635 nan 8.250 nan 0.000 0.463 368 Y N 1.558 121.894 120.300 0.060 0.000 2.079 368 Y HA -0.234 4.316 4.550 0.000 0.000 0.267 368 Y C 2.011 177.951 175.900 0.066 0.000 1.104 368 Y CA 1.488 59.624 58.100 0.061 0.000 1.086 368 Y CB -0.774 37.710 38.460 0.039 0.000 0.989 368 Y HN -0.118 nan 8.280 nan 0.000 0.477 369 L N -0.156 120.984 121.223 -0.139 0.000 2.034 369 L HA -0.375 3.965 4.340 0.000 0.000 0.217 369 L C 2.675 179.458 176.870 -0.144 0.000 1.077 369 L CA 2.221 56.944 54.840 -0.195 0.000 0.769 369 L CB -0.696 41.377 42.059 0.023 0.000 0.890 369 L HN 0.429 nan 8.230 nan 0.000 0.435 370 M N -0.860 118.706 119.600 -0.056 0.000 2.084 370 M HA -0.191 4.289 4.480 0.000 0.000 0.259 370 M C 1.667 177.942 176.300 -0.042 0.000 1.072 370 M CA 1.599 56.880 55.300 -0.032 0.000 1.107 370 M CB -0.453 32.150 32.600 0.005 0.000 1.299 370 M HN 0.072 nan 8.290 nan 0.000 0.413 371 S N 0.427 116.107 115.700 -0.033 0.000 3.188 371 S HA 0.118 4.588 4.470 0.000 0.000 0.257 371 S C 0.754 175.335 174.600 -0.032 0.000 1.163 371 S CA 0.006 58.199 58.200 -0.011 0.000 1.259 371 S CB -0.495 62.719 63.200 0.023 0.000 0.995 371 S HN 0.262 nan 8.310 nan 0.000 0.474 372 V N -0.762 119.121 119.914 -0.051 0.000 3.443 372 V HA 0.081 4.201 4.120 0.000 0.000 0.277 372 V C 1.496 177.574 176.094 -0.027 0.000 1.648 372 V CA -0.201 62.093 62.300 -0.010 0.000 1.058 372 V CB 0.158 31.887 31.823 -0.156 0.000 0.877 372 V HN 0.334 nan 8.190 nan 0.000 0.417 373 E N 1.845 122.016 120.200 -0.047 0.000 2.031 373 E HA -0.107 4.243 4.350 0.000 0.000 0.193 373 E C 1.259 177.846 176.600 -0.021 0.000 0.994 373 E CA 1.496 57.858 56.400 -0.063 0.000 0.800 373 E CB -0.101 29.575 29.700 -0.039 0.000 0.752 373 E HN 0.620 nan 8.360 nan 0.000 0.447 374 S N 1.480 117.198 115.700 0.030 0.000 2.465 374 S HA 0.037 4.507 4.470 0.000 0.000 0.307 374 S C 1.155 175.839 174.600 0.139 0.000 1.187 374 S CA 0.042 58.279 58.200 0.063 0.000 1.141 374 S CB 0.737 63.969 63.200 0.053 0.000 1.108 374 S HN 0.251 nan 8.310 nan 0.000 0.525 375 S N 1.643 117.440 115.700 0.162 0.000 2.464 375 S HA -0.286 4.184 4.470 0.000 0.000 0.255 375 S C 1.327 176.072 174.600 0.242 0.000 1.027 375 S CA 1.605 59.994 58.200 0.315 0.000 0.994 375 S CB -0.474 62.861 63.200 0.225 0.000 0.769 375 S HN 0.783 nan 8.310 nan 0.000 0.502 376 E N 1.399 121.684 120.200 0.142 0.000 2.216 376 E HA 0.234 4.584 4.350 0.000 0.000 0.192 376 E C 2.022 178.677 176.600 0.092 0.000 0.973 376 E CA 0.888 57.341 56.400 0.088 0.000 0.851 376 E CB -0.741 28.989 29.700 0.051 0.000 0.804 376 E HN 0.538 nan 8.360 nan 0.000 0.477 377 G N -0.595 108.273 108.800 0.113 0.000 2.712 377 G HA2 -0.135 3.825 3.960 0.000 0.000 0.212 377 G HA3 -0.135 3.825 3.960 0.000 0.000 0.212 377 G C 1.223 176.209 174.900 0.143 0.000 1.142 377 G CA 0.463 45.627 45.100 0.105 0.000 0.789 377 G HN 0.319 nan 8.290 nan 0.000 0.535 378 F N 0.799 120.765 119.950 0.027 0.000 2.164 378 F HA 0.283 4.810 4.527 0.000 0.000 0.287 378 F C 1.936 177.769 175.800 0.055 0.000 1.086 378 F CA 0.124 58.135 58.000 0.019 0.000 1.249 378 F CB -0.397 38.603 39.000 0.001 0.000 1.059 378 F HN 0.023 nan 8.300 nan 0.000 0.490 379 L N 1.414 122.352 121.223 -0.475 0.000 2.447 379 L HA -0.167 4.173 4.340 0.000 0.000 0.225 379 L C 1.860 178.674 176.870 -0.094 0.000 1.148 379 L CA 2.075 56.633 54.840 -0.471 0.000 0.808 379 L CB -1.224 40.762 42.059 -0.121 0.000 0.928 379 L HN 0.446 nan 8.230 nan 0.000 0.448 380 E N -0.221 119.985 120.200 0.011 0.000 2.216 380 E HA -0.150 4.200 4.350 0.000 0.000 0.192 380 E C 1.873 178.497 176.600 0.040 0.000 0.988 380 E CA 0.884 57.386 56.400 0.169 0.000 0.834 380 E CB 0.176 29.965 29.700 0.148 0.000 0.772 380 E HN 0.405 nan 8.360 nan 0.000 0.479 381 E N -0.176 119.998 120.200 -0.044 0.000 2.060 381 E HA -0.058 4.292 4.350 0.000 0.000 0.189 381 E C 2.215 178.777 176.600 -0.064 0.000 0.974 381 E CA 1.325 57.733 56.400 0.013 0.000 0.808 381 E CB -0.225 29.562 29.700 0.144 0.000 0.768 381 E HN 0.366 nan 8.360 nan 0.000 0.453 382 V N -1.157 118.614 119.914 -0.237 0.000 2.867 382 V HA 0.013 4.133 4.120 0.000 0.000 0.260 382 V C 1.876 177.765 176.094 -0.341 0.000 1.099 382 V CA 1.814 63.959 62.300 -0.259 0.000 1.122 382 V CB -0.978 30.581 31.823 -0.440 0.000 0.708 382 V HN 0.133 nan 8.190 nan 0.000 0.490 383 G N 0.196 108.683 108.800 -0.522 0.000 2.508 383 G HA2 -0.099 3.861 3.960 0.000 0.000 0.212 383 G HA3 -0.099 3.861 3.960 0.000 0.000 0.212 383 G C 1.589 176.043 174.900 -0.743 0.000 1.206 383 G CA 0.796 45.234 45.100 -1.103 0.000 0.822 383 G HN 0.478 nan 8.290 nan 0.000 0.550 384 S N 0.291 115.722 115.700 -0.448 0.000 2.399 384 S HA -0.314 4.157 4.470 0.000 0.000 0.235 384 S C 2.242 176.775 174.600 -0.111 0.000 1.063 384 S CA 2.100 60.205 58.200 -0.158 0.000 1.070 384 S CB -0.347 62.848 63.200 -0.008 0.000 0.904 384 S HN 0.572 nan 8.310 nan 0.000 0.456 385 Q N 0.478 120.224 119.800 -0.091 0.000 2.062 385 Q HA 0.115 4.455 4.340 0.000 0.000 0.196 385 Q C 2.072 178.039 176.000 -0.055 0.000 0.967 385 Q CA 0.974 56.761 55.803 -0.027 0.000 0.832 385 Q CB -0.319 28.449 28.738 0.051 0.000 0.899 385 Q HN 0.548 nan 8.270 nan 0.000 0.442 386 A N 0.100 122.851 122.820 -0.114 0.000 2.259 386 A HA -0.083 4.237 4.320 0.000 0.000 0.212 386 A C 1.498 179.010 177.584 -0.120 0.000 1.178 386 A CA 0.739 52.708 52.037 -0.114 0.000 0.734 386 A CB -0.227 18.670 19.000 -0.173 0.000 0.774 386 A HN 0.452 nan 8.150 nan 0.000 0.481 387 L N -2.278 118.870 121.223 -0.124 0.000 2.590 387 L HA 0.465 4.805 4.340 0.000 0.000 0.181 387 L C 2.486 179.338 176.870 -0.031 0.000 1.134 387 L CA 1.414 56.205 54.840 -0.082 0.000 0.850 387 L CB -0.738 41.264 42.059 -0.095 0.000 1.172 387 L HN 0.135 nan 8.230 nan 0.000 0.498 388 A N -0.311 122.498 122.820 -0.019 0.000 1.930 388 A HA 0.139 4.459 4.320 0.000 0.000 0.217 388 A C 2.021 179.609 177.584 0.008 0.000 1.175 388 A CA 2.007 54.049 52.037 0.008 0.000 0.627 388 A CB -0.778 18.235 19.000 0.022 0.000 0.815 388 A HN 0.550 nan 8.150 nan 0.000 0.443 389 A N -2.889 119.933 122.820 0.002 0.000 2.283 389 A HA 0.508 4.828 4.320 0.000 0.000 0.225 389 A C 1.735 179.322 177.584 0.006 0.000 2.109 389 A CA 1.282 53.323 52.037 0.007 0.000 0.889 389 A CB -0.408 18.598 19.000 0.010 0.000 1.437 389 A HN 1.692 nan 8.150 nan 0.000 0.595 390 G N -1.312 107.492 108.800 0.007 0.000 2.559 390 G HA2 0.066 4.026 3.960 0.000 0.000 0.202 390 G HA3 0.066 4.026 3.960 0.000 0.000 0.202 390 G C 0.436 175.355 174.900 0.031 0.000 0.992 390 G CA 0.816 45.922 45.100 0.010 0.000 0.764 390 G HN 1.422 nan 8.290 nan 0.000 0.525 391 S N -0.761 114.965 115.700 0.043 0.000 2.667 391 S HA 0.836 5.307 4.470 0.000 0.000 0.292 391 S C -0.578 174.114 174.600 0.153 0.000 1.108 391 S CA -0.768 57.477 58.200 0.075 0.000 0.992 391 S CB 2.082 65.306 63.200 0.041 0.000 1.269 391 S HN 1.384 nan 8.310 nan 0.000 0.528 392 Y N 1.077 121.381 120.300 0.007 0.000 2.283 392 Y HA 0.360 4.910 4.550 0.000 0.000 0.329 392 Y C -1.605 174.313 175.900 0.030 0.000 1.181 392 Y CA -1.055 57.056 58.100 0.019 0.000 1.283 392 Y CB 0.309 38.787 38.460 0.030 0.000 1.186 392 Y HN 0.704 nan 8.280 nan 0.000 0.436 393 N N 8.484 126.920 118.700 -0.439 0.000 2.416 393 N HA 0.152 4.892 4.740 0.000 0.000 0.265 393 N C -2.578 172.500 175.510 -0.721 0.000 1.195 393 N CA -0.855 51.940 53.050 -0.426 0.000 0.943 393 N CB 0.927 39.271 38.487 -0.237 0.000 1.115 393 N HN 0.441 nan 8.380 nan 0.000 0.481 394 P HA 0.034 nan 4.420 nan 0.000 0.269 394 P C -1.727 175.462 177.300 -0.185 0.000 1.217 394 P CA -0.897 61.968 63.100 -0.392 0.000 0.783 394 P CB 0.503 32.124 31.700 -0.131 0.000 0.898 395 P HA -0.143 nan 4.420 nan 0.000 0.221 395 P C 1.350 178.656 177.300 0.009 0.000 1.145 395 P CA 1.238 64.396 63.100 0.098 0.000 0.795 395 P CB -0.075 31.745 31.700 0.200 0.000 0.775 396 S N 0.450 116.141 115.700 -0.015 0.000 2.335 396 S HA -0.113 4.357 4.470 0.000 0.000 0.216 396 S C 2.181 176.747 174.600 -0.057 0.000 1.032 396 S CA 2.343 60.528 58.200 -0.025 0.000 1.000 396 S CB -1.465 61.725 63.200 -0.017 0.000 0.928 396 S HN 0.435 nan 8.310 nan 0.000 0.434 397 T N 0.115 114.621 114.554 -0.080 0.000 2.904 397 T HA 0.061 4.411 4.350 0.000 0.000 0.267 397 T C 1.738 176.363 174.700 -0.125 0.000 1.059 397 T CA 0.937 62.983 62.100 -0.091 0.000 1.137 397 T CB -0.702 68.113 68.868 -0.089 0.000 0.879 397 T HN 0.131 nan 8.240 nan 0.000 0.467 398 V N 1.246 121.057 119.914 -0.171 0.000 2.688 398 V HA 0.004 4.124 4.120 0.000 0.000 0.256 398 V C 2.869 178.821 176.094 -0.237 0.000 1.084 398 V CA 1.994 64.145 62.300 -0.249 0.000 1.103 398 V CB -0.766 30.813 31.823 -0.407 0.000 0.688 398 V HN 0.715 nan 8.190 nan 0.000 0.480 399 L N -1.202 119.921 121.223 -0.168 0.000 2.071 399 L HA 0.045 4.385 4.340 0.000 0.000 0.201 399 L C 2.569 179.382 176.870 -0.094 0.000 1.076 399 L CA 2.051 56.818 54.840 -0.122 0.000 0.755 399 L CB -1.703 40.314 42.059 -0.070 0.000 0.915 399 L HN 0.417 nan 8.230 nan 0.000 0.445 400 Q N -0.767 118.987 119.800 -0.078 0.000 2.325 400 Q HA -0.283 4.057 4.340 0.000 0.000 0.211 400 Q C 2.194 178.154 176.000 -0.066 0.000 0.988 400 Q CA 2.158 57.924 55.803 -0.062 0.000 0.887 400 Q CB -0.048 28.658 28.738 -0.054 0.000 0.915 400 Q HN 0.862 nan 8.270 nan 0.000 0.440 401 Q N -0.457 119.292 119.800 -0.084 0.000 2.165 401 Q HA -0.012 4.328 4.340 0.000 0.000 0.197 401 Q C 2.046 178.000 176.000 -0.078 0.000 0.952 401 Q CA 0.345 56.101 55.803 -0.078 0.000 0.848 401 Q CB -0.198 28.487 28.738 -0.089 0.000 0.931 401 Q HN 0.346 nan 8.270 nan 0.000 0.470 402 I N 1.857 122.370 120.570 -0.096 0.000 2.333 402 I HA -0.192 3.978 4.170 0.000 0.000 0.246 402 I C 0.883 176.955 176.117 -0.075 0.000 1.106 402 I CA 1.360 62.606 61.300 -0.090 0.000 1.411 402 I CB -0.407 37.524 38.000 -0.116 0.000 1.082 402 I HN 0.013 nan 8.210 nan 0.000 0.420 403 D N 1.770 122.128 120.400 -0.071 0.000 2.123 403 D HA -0.154 4.486 4.640 0.000 0.000 0.196 403 D C 2.293 178.562 176.300 -0.051 0.000 0.992 403 D CA 1.618 55.584 54.000 -0.056 0.000 0.833 403 D CB -0.321 40.450 40.800 -0.049 0.000 0.954 403 D HN 0.420 nan 8.370 nan 0.000 0.455 404 A N 0.460 123.248 122.820 -0.052 0.000 1.954 404 A HA -0.171 4.149 4.320 0.000 0.000 0.222 404 A C 1.386 178.943 177.584 -0.046 0.000 1.199 404 A CA 1.432 53.441 52.037 -0.047 0.000 0.657 404 A CB -0.384 18.587 19.000 -0.048 0.000 0.823 404 A HN 0.175 nan 8.150 nan 0.000 0.463 405 V N -3.568 116.315 119.914 -0.051 0.000 3.019 405 V HA 0.798 4.918 4.120 0.000 0.000 0.317 405 V C 0.528 176.588 176.094 -0.057 0.000 1.094 405 V CA 0.001 62.268 62.300 -0.054 0.000 1.000 405 V CB 1.480 33.267 31.823 -0.060 0.000 1.060 405 V HN 0.940 nan 8.190 nan 0.000 0.443 406 A N 0.519 123.304 122.820 -0.059 0.000 2.697 406 A HA 0.248 4.568 4.320 0.000 0.000 0.111 406 A C 0.956 178.505 177.584 -0.060 0.000 1.504 406 A CA 0.529 52.532 52.037 -0.057 0.000 2.637 406 A CB -0.733 18.239 19.000 -0.046 0.000 2.822 406 A HN 0.593 nan 8.150 nan 0.000 1.206 407 D N 0.991 121.362 120.400 -0.048 0.000 2.347 407 D HA -0.323 4.317 4.640 0.000 0.000 0.189 407 D C 2.014 178.281 176.300 -0.055 0.000 1.020 407 D CA 2.473 56.445 54.000 -0.046 0.000 0.875 407 D CB -0.862 39.916 40.800 -0.036 0.000 0.928 407 D HN 0.823 nan 8.370 nan 0.000 0.454 408 A N 0.872 123.660 122.820 -0.053 0.000 2.023 408 A HA -0.272 4.048 4.320 0.000 0.000 0.223 408 A C 1.386 178.927 177.584 -0.073 0.000 1.180 408 A CA 2.589 54.592 52.037 -0.056 0.000 0.659 408 A CB -0.344 18.625 19.000 -0.051 0.000 0.817 408 A HN 0.321 nan 8.150 nan 0.000 0.466 409 D N -3.507 116.837 120.400 -0.093 0.000 3.505 409 D HA 0.407 5.047 4.640 0.000 0.000 0.197 409 D C 1.521 177.731 176.300 -0.150 0.000 1.138 409 D CA 0.376 54.297 54.000 -0.132 0.000 1.372 409 D CB -0.375 40.328 40.800 -0.161 0.000 0.945 409 D HN 0.053 nan 8.370 nan 0.000 0.175 410 V N 0.821 120.617 119.914 -0.197 0.000 0.676 410 V HA -0.454 3.667 4.120 0.000 0.000 0.092 410 V C 2.250 178.243 176.094 -0.168 0.000 1.105 410 V CA 2.583 64.768 62.300 -0.192 0.000 3.165 410 V CB -1.613 30.143 31.823 -0.111 0.000 0.372 410 V HN 0.451 nan 8.190 nan 0.000 0.345 411 I N -0.106 120.400 120.570 -0.107 0.000 2.182 411 I HA -0.395 3.775 4.170 0.000 0.000 0.248 411 I C 2.458 178.521 176.117 -0.090 0.000 1.073 411 I CA 2.739 63.992 61.300 -0.079 0.000 1.335 411 I CB -0.563 37.403 38.000 -0.058 0.000 1.031 411 I HN 0.510 nan 8.210 nan 0.000 0.420 412 K N 0.868 121.199 120.400 -0.116 0.000 2.098 412 K HA -0.032 4.288 4.320 0.000 0.000 0.203 412 K C 2.326 178.820 176.600 -0.177 0.000 1.051 412 K CA 1.017 57.234 56.287 -0.117 0.000 0.957 412 K CB -0.092 32.343 32.500 -0.108 0.000 0.738 412 K HN 0.266 nan 8.250 nan 0.000 0.447 413 A N 1.333 123.963 122.820 -0.317 0.000 1.948 413 A HA -0.213 4.107 4.320 0.000 0.000 0.220 413 A C 2.287 179.637 177.584 -0.390 0.000 1.177 413 A CA 2.128 53.809 52.037 -0.594 0.000 0.636 413 A CB -0.854 17.533 19.000 -1.022 0.000 0.815 413 A HN 0.478 nan 8.150 nan 0.000 0.449 414 A N -0.518 122.161 122.820 -0.234 0.000 1.858 414 A HA 0.017 4.337 4.320 0.000 0.000 0.216 414 A C 2.432 180.058 177.584 0.070 0.000 1.190 414 A CA 3.249 55.254 52.037 -0.053 0.000 0.617 414 A CB -1.154 17.827 19.000 -0.032 0.000 0.827 414 A HN 0.830 nan 8.150 nan 0.000 0.443 415 K N 0.370 120.778 120.400 0.013 0.000 2.059 415 K HA -0.263 4.057 4.320 0.000 0.000 0.212 415 K C 2.087 178.735 176.600 0.080 0.000 1.050 415 K CA 2.582 58.893 56.287 0.040 0.000 0.927 415 K CB -0.978 31.521 32.500 -0.002 0.000 0.714 415 K HN 0.671 nan 8.250 nan 0.000 0.447 416 K N -1.212 119.222 120.400 0.057 0.000 2.127 416 K HA -0.184 4.136 4.320 0.000 0.000 0.208 416 K C 2.024 178.727 176.600 0.171 0.000 1.047 416 K CA 1.971 58.313 56.287 0.092 0.000 0.927 416 K CB -0.378 32.180 32.500 0.097 0.000 0.716 416 K HN 0.469 nan 8.250 nan 0.000 0.450 417 F N 1.010 121.020 119.950 0.101 0.000 2.051 417 F HA -0.214 4.313 4.527 0.000 0.000 0.296 417 F C 1.869 177.770 175.800 0.169 0.000 1.122 417 F CA 1.631 59.742 58.000 0.186 0.000 1.201 417 F CB -0.513 38.654 39.000 0.278 0.000 0.978 417 F HN -0.195 nan 8.300 nan 0.000 0.472 418 V N 0.577 120.642 119.914 0.252 0.000 2.453 418 V HA -0.326 3.794 4.120 0.000 0.000 0.252 418 V C 2.475 178.586 176.094 0.029 0.000 1.068 418 V CA 1.973 64.333 62.300 0.100 0.000 1.070 418 V CB -1.455 30.428 31.823 0.100 0.000 0.664 418 V HN 0.611 nan 8.190 nan 0.000 0.461 419 S N 0.400 116.118 115.700 0.031 0.000 2.339 419 S HA 0.076 4.546 4.470 0.000 0.000 0.213 419 S C 1.694 176.298 174.600 0.007 0.000 1.033 419 S CA 0.626 58.839 58.200 0.022 0.000 0.950 419 S CB -0.506 62.709 63.200 0.026 0.000 0.893 419 S HN 0.644 nan 8.310 nan 0.000 0.492 420 R N 1.377 121.878 120.500 0.001 0.000 3.160 420 R HA 0.215 4.555 4.340 0.000 0.000 0.289 420 R C 0.484 176.791 176.300 0.012 0.000 1.014 420 R CA 0.847 56.949 56.100 0.003 0.000 1.188 420 R CB -1.295 nan 30.300 nan 0.000 1.177 420 R HN 0.772 nan 8.270 nan 0.000 0.523 421 Q N 0.342 120.193 119.800 0.085 0.000 2.259 421 Q HA 0.302 4.642 4.340 0.000 0.000 0.249 421 Q C -0.912 175.170 176.000 0.137 0.000 0.914 421 Q CA -0.257 55.614 55.803 0.113 0.000 0.904 421 Q CB 0.725 29.548 28.738 0.142 0.000 1.213 421 Q HN 0.622 nan 8.270 nan 0.000 0.428 422 K N 1.406 121.824 120.400 0.031 0.000 2.182 422 K HA 0.417 4.737 4.320 0.000 0.000 0.262 422 K C -1.182 175.413 176.600 -0.009 0.000 0.957 422 K CA -0.634 55.650 56.287 -0.005 0.000 0.842 422 K CB 1.791 34.237 32.500 -0.089 0.000 1.099 422 K HN 0.579 nan 8.250 nan 0.000 0.438 423 S N 2.843 118.550 115.700 0.011 0.000 2.659 423 S HA 0.430 4.900 4.470 0.000 0.000 0.312 423 S C -0.527 174.049 174.600 -0.041 0.000 1.114 423 S CA -0.958 57.220 58.200 -0.036 0.000 1.063 423 S CB 0.937 64.098 63.200 -0.065 0.000 0.996 423 S HN 0.667 nan 8.310 nan 0.000 0.478 424 M N 3.352 122.917 119.600 -0.060 0.000 2.478 424 M HA 0.784 5.264 4.480 0.000 0.000 0.327 424 M C -0.979 175.277 176.300 -0.073 0.000 1.187 424 M CA -0.545 54.705 55.300 -0.084 0.000 1.022 424 M CB 1.760 34.305 32.600 -0.091 0.000 1.629 424 M HN 0.912 nan 8.290 nan 0.000 0.461 425 A N 2.547 125.314 122.820 -0.087 0.000 2.435 425 A HA 0.980 5.300 4.320 0.000 0.000 0.304 425 A C -1.648 175.898 177.584 -0.064 0.000 1.064 425 A CA -0.425 51.572 52.037 -0.067 0.000 0.727 425 A CB 1.662 20.620 19.000 -0.070 0.000 1.284 425 A HN 1.135 nan 8.150 nan 0.000 0.415 426 A N 0.596 123.387 122.820 -0.047 0.000 2.577 426 A HA 0.775 5.095 4.320 0.000 0.000 0.297 426 A C -0.762 176.814 177.584 -0.012 0.000 1.060 426 A CA -0.265 51.754 52.037 -0.030 0.000 0.697 426 A CB 1.190 20.148 19.000 -0.069 0.000 1.281 426 A HN 1.362 nan 8.150 nan 0.000 0.402 427 S N 0.076 115.788 115.700 0.021 0.000 2.571 427 S HA 0.956 5.426 4.470 0.000 0.000 0.284 427 S C 0.026 174.655 174.600 0.048 0.000 1.128 427 S CA -0.015 58.195 58.200 0.017 0.000 0.970 427 S CB 1.684 64.873 63.200 -0.020 0.000 1.039 427 S HN 2.471 nan 8.310 nan 0.000 0.485 428 G N 1.850 110.674 108.800 0.039 0.000 2.369 428 G HA2 0.002 3.962 3.960 0.000 0.000 0.307 428 G HA3 0.002 3.962 3.960 0.000 0.000 0.307 428 G C 0.148 175.081 174.900 0.055 0.000 1.327 428 G CA -0.452 44.683 45.100 0.058 0.000 0.963 428 G HN 0.599 nan 8.290 nan 0.000 0.590 429 N N -0.683 118.060 118.700 0.072 0.000 2.132 429 N HA -0.162 4.578 4.740 0.000 0.000 0.191 429 N C 2.143 177.711 175.510 0.096 0.000 1.015 429 N CA 1.921 55.026 53.050 0.091 0.000 0.864 429 N CB -0.217 38.344 38.487 0.123 0.000 1.006 429 N HN 0.847 nan 8.380 nan 0.000 0.430 430 L N -2.153 119.124 121.223 0.091 0.000 5.437 430 L HA -0.333 4.007 4.340 0.000 0.000 0.425 430 L C 1.724 178.629 176.870 0.058 0.000 0.885 430 L CA 1.094 55.961 54.840 0.045 0.000 1.592 430 L CB -2.032 40.011 42.059 -0.028 0.000 1.304 430 L HN 0.367 nan 8.230 nan 0.000 0.620 431 G N -1.086 107.760 108.800 0.077 0.000 2.631 431 G HA2 -0.266 3.694 3.960 0.000 0.000 0.221 431 G HA3 -0.266 3.694 3.960 0.000 0.000 0.221 431 G C 0.762 175.529 174.900 -0.221 0.000 1.095 431 G CA 1.744 46.808 45.100 -0.060 0.000 0.727 431 G HN 0.702 nan 8.290 nan 0.000 0.587 432 H N -1.532 117.550 119.070 0.019 0.000 2.827 432 H HA 0.242 4.798 4.556 0.000 0.000 0.269 432 H C 0.636 175.968 175.328 0.008 0.000 1.031 432 H CA 0.123 56.179 56.048 0.013 0.000 1.202 432 H CB 0.425 30.188 29.762 0.000 0.000 1.511 432 H HN 0.086 nan 8.280 nan 0.000 0.517 433 T N 4.911 119.517 114.554 0.087 0.000 2.832 433 T HA 0.189 4.539 4.350 0.000 0.000 0.296 433 T C -2.196 172.473 174.700 -0.053 0.000 0.968 433 T CA -1.267 60.837 62.100 0.007 0.000 1.107 433 T CB 1.583 70.423 68.868 -0.047 0.000 0.916 433 T HN 0.160 nan 8.240 nan 0.000 0.517 434 P HA 0.434 nan 4.420 nan 0.000 0.279 434 P C -1.011 176.278 177.300 -0.018 0.000 1.276 434 P CA -0.585 62.583 63.100 0.113 0.000 0.801 434 P CB 0.735 32.505 31.700 0.116 0.000 1.127 435 F N -1.515 118.425 119.950 -0.017 0.000 2.497 435 F HA 0.172 4.699 4.527 0.000 0.000 0.331 435 F C 1.915 177.688 175.800 -0.046 0.000 1.060 435 F CA -0.868 57.116 58.000 -0.027 0.000 0.989 435 F CB 0.032 39.019 39.000 -0.022 0.000 1.245 435 F HN 0.095 nan 8.300 nan 0.000 0.486 436 V N -1.101 118.887 119.914 0.123 0.000 2.453 436 V HA -0.252 3.868 4.120 0.000 0.000 0.252 436 V C 1.721 177.838 176.094 0.038 0.000 1.068 436 V CA 2.208 64.522 62.300 0.023 0.000 1.070 436 V CB -0.790 31.032 31.823 -0.003 0.000 0.664 436 V HN 0.942 nan 8.190 nan 0.000 0.461 437 D N 0.823 121.266 120.400 0.072 0.000 2.378 437 D HA -0.206 4.434 4.640 0.000 0.000 0.222 437 D C 1.490 177.810 176.300 0.034 0.000 0.980 437 D CA 1.419 55.439 54.000 0.033 0.000 0.907 437 D CB -0.251 40.548 40.800 -0.000 0.000 0.899 437 D HN 0.770 nan 8.370 nan 0.000 0.527 438 E N 0.377 120.615 120.200 0.063 0.000 2.558 438 E HA 0.236 4.586 4.350 0.000 0.000 0.205 438 E C 0.416 177.045 176.600 0.048 0.000 1.006 438 E CA -0.463 55.973 56.400 0.061 0.000 0.961 438 E CB 0.660 30.418 29.700 0.098 0.000 1.044 438 E HN 0.195 nan 8.360 nan 0.000 0.465 439 L N 0.000 121.234 121.223 0.019 0.000 2.949 439 L HA 0.000 4.340 4.340 0.000 0.000 0.249 439 L CA 0.000 54.815 54.840 -0.042 0.000 0.813 439 L CB 0.000 42.152 42.059 0.156 0.000 0.961 439 L HN 0.000 nan 8.230 nan 0.000 0.502