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 2j2f_1_D DATA FIRST_RESID 17 DATA SEQUENCE PFMPPREVHV QVTHSMPPQK IEIFKSLDNW AEENILVHLK PVEKCWQPQD DATA SEQUENCE FLPDPASDGF DEQVRELRER AKEIPDDYFV VLVGDMITEE ALPTYQTMLN DATA SEQUENCE TLDGVRDETG ASPTSWAIWT RAWTAEENRH GDLLNKYLYL SGRVDMRQIE DATA SEQUENCE KTIQYLIGSG MDPRTENSPY LGFIYTSFQE RADFISHGNT ARQAKEHGDI DATA SEQUENCE KLAQICGTIA ADEKRHETAY TKIVEKLFEI DPDGTVLAFA DMMRKKISMP DATA SEQUENCE AHLMYDGRDD NLFDHFSAVA QRLGVYTAKD YADILEFLVG RWKVDKLTGL DATA SEQUENCE SAEGQKAQDY VCRLPPRIRR LEERAQGRAK EAPTMPFSWI FDRQVKL 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 17 P HA 0.000 nan 4.420 nan 0.000 0.216 17 P C 0.000 177.172 177.300 -0.213 0.000 1.155 17 P CA 0.000 62.816 63.100 -0.473 0.000 0.800 17 P CB 0.000 30.970 31.700 -1.217 0.000 0.726 18 F N -1.188 118.847 119.950 0.141 0.000 2.985 18 F HA -0.173 4.353 4.527 -0.001 0.000 0.303 18 F C 0.273 176.160 175.800 0.144 0.000 0.976 18 F CA 0.028 58.181 58.000 0.255 0.000 1.013 18 F CB -1.241 37.932 39.000 0.289 0.000 1.060 18 F HN 0.178 nan 8.300 nan 0.000 0.780 19 M N 3.147 122.772 119.600 0.041 0.000 2.066 19 M HA 0.460 4.939 4.480 -0.002 0.000 0.340 19 M C -2.418 173.497 176.300 -0.641 0.000 1.053 19 M CA -1.694 53.504 55.300 -0.171 0.000 0.983 19 M CB 1.223 33.744 32.600 -0.132 0.000 1.520 19 M HN -0.212 nan 8.290 nan 0.000 0.428 20 P HA 0.325 nan 4.420 nan 0.000 0.272 20 P C -2.665 174.374 177.300 -0.435 0.000 1.223 20 P CA -0.769 61.866 63.100 -0.775 0.000 0.784 20 P CB -0.462 31.091 31.700 -0.245 0.000 0.923 21 P HA 0.256 nan 4.420 nan 0.000 0.270 21 P C -0.249 176.952 177.300 -0.165 0.000 1.223 21 P CA 0.053 63.024 63.100 -0.215 0.000 0.785 21 P CB 0.660 32.265 31.700 -0.159 0.000 0.923 22 R N 0.278 120.700 120.500 -0.129 0.000 2.919 22 R HA 0.341 4.680 4.340 -0.002 0.000 0.260 22 R C -0.291 175.961 176.300 -0.081 0.000 1.067 22 R CA -0.950 55.092 56.100 -0.097 0.000 1.003 22 R CB 1.021 31.279 30.300 -0.071 0.000 1.192 22 R HN 0.399 nan 8.270 nan 0.000 0.488 23 E N 1.798 121.975 120.200 -0.038 0.000 2.366 23 E HA -0.015 4.334 4.350 -0.002 0.000 0.266 23 E C 0.757 177.349 176.600 -0.012 0.000 1.015 23 E CA 0.198 56.620 56.400 0.036 0.000 0.906 23 E CB 1.082 30.829 29.700 0.078 0.000 0.979 23 E HN 0.485 nan 8.360 nan 0.000 0.443 24 V N 0.571 120.441 119.914 -0.073 0.000 3.649 24 V HA 0.101 4.220 4.120 -0.002 0.000 0.275 24 V C 0.240 176.128 176.094 -0.343 0.000 1.281 24 V CA 0.250 62.415 62.300 -0.225 0.000 1.143 24 V CB -0.663 30.985 31.823 -0.292 0.000 0.892 24 V HN 0.431 nan 8.190 nan 0.000 0.441 25 H N 0.483 119.559 119.070 0.010 0.000 2.533 25 H HA 0.659 5.214 4.556 -0.002 0.000 0.343 25 H C 0.071 175.392 175.328 -0.012 0.000 1.160 25 H CA -0.342 55.704 56.048 -0.003 0.000 1.218 25 H CB 1.703 31.462 29.762 -0.005 0.000 1.566 25 H HN 0.212 nan 8.280 nan 0.000 0.522 26 V N 0.486 120.462 119.914 0.103 0.000 2.788 26 V HA -0.018 4.101 4.120 -0.002 0.000 0.307 26 V C 0.469 176.580 176.094 0.028 0.000 1.069 26 V CA -0.622 61.703 62.300 0.042 0.000 1.173 26 V CB 0.428 32.265 31.823 0.023 0.000 0.925 26 V HN 0.897 nan 8.190 nan 0.000 0.492 27 Q N 3.321 123.123 119.800 0.003 0.000 2.314 27 Q HA 0.513 4.852 4.340 -0.002 0.000 0.257 27 Q C -1.231 174.746 176.000 -0.039 0.000 0.975 27 Q CA -0.589 55.202 55.803 -0.020 0.000 0.933 27 Q CB 1.473 30.198 28.738 -0.023 0.000 1.195 27 Q HN 0.783 nan 8.270 nan 0.000 0.426 28 V N 4.812 124.690 119.914 -0.060 0.000 2.334 28 V HA 0.344 4.463 4.120 -0.002 0.000 0.281 28 V C 0.175 176.197 176.094 -0.119 0.000 1.016 28 V CA -0.564 61.692 62.300 -0.073 0.000 0.832 28 V CB 1.133 32.916 31.823 -0.066 0.000 0.999 28 V HN 0.952 nan 8.190 nan 0.000 0.439 29 T N 0.718 115.193 114.554 -0.131 0.000 2.925 29 T HA 0.466 4.815 4.350 -0.002 0.000 0.285 29 T C 0.206 174.789 174.700 -0.195 0.000 1.021 29 T CA -0.447 61.494 62.100 -0.265 0.000 1.042 29 T CB 0.893 69.577 68.868 -0.306 0.000 1.037 29 T HN 0.788 nan 8.240 nan 0.000 0.481 30 H N 0.448 119.478 119.070 -0.068 0.000 2.604 30 H HA -0.175 4.380 4.556 -0.002 0.000 0.321 30 H C 1.500 176.789 175.328 -0.066 0.000 1.132 30 H CA 0.807 56.815 56.048 -0.067 0.000 1.129 30 H CB -1.789 27.941 29.762 -0.054 0.000 1.526 30 H HN 0.918 nan 8.280 nan 0.000 0.415 31 S N -0.117 115.569 115.700 -0.024 0.000 2.387 31 S HA -0.066 4.403 4.470 -0.002 0.000 0.226 31 S C 1.265 175.835 174.600 -0.049 0.000 1.026 31 S CA 0.413 58.587 58.200 -0.044 0.000 0.972 31 S CB 0.233 63.388 63.200 -0.076 0.000 0.814 31 S HN 0.495 nan 8.310 nan 0.000 0.477 32 M N 3.036 122.605 119.600 -0.051 0.000 2.252 32 M HA 0.216 4.695 4.480 -0.002 0.000 0.348 32 M C -2.530 173.754 176.300 -0.026 0.000 1.334 32 M CA -1.476 53.789 55.300 -0.059 0.000 1.071 32 M CB 0.285 32.871 32.600 -0.022 0.000 1.763 32 M HN 0.032 nan 8.290 nan 0.000 0.452 33 P HA 0.122 nan 4.420 nan 0.000 0.264 33 P C -2.346 174.955 177.300 0.003 0.000 1.193 33 P CA -0.813 62.274 63.100 -0.022 0.000 0.763 33 P CB -0.005 31.674 31.700 -0.034 0.000 0.810 34 P HA -0.190 nan 4.420 nan 0.000 0.220 34 P C 1.499 178.809 177.300 0.016 0.000 1.148 34 P CA 1.157 64.256 63.100 -0.002 0.000 0.803 34 P CB -0.205 31.481 31.700 -0.022 0.000 0.782 35 Q N 0.688 120.497 119.800 0.015 0.000 2.226 35 Q HA -0.153 4.186 4.340 -0.002 0.000 0.204 35 Q C 1.417 177.445 176.000 0.047 0.000 0.975 35 Q CA 1.516 57.332 55.803 0.023 0.000 0.866 35 Q CB -0.872 27.872 28.738 0.010 0.000 0.915 35 Q HN 0.269 nan 8.270 nan 0.000 0.440 36 K N 0.487 120.929 120.400 0.070 0.000 2.504 36 K HA 0.095 4.414 4.320 -0.002 0.000 0.195 36 K C 1.969 178.694 176.600 0.208 0.000 1.036 36 K CA 0.297 56.660 56.287 0.125 0.000 0.984 36 K CB -0.043 32.559 32.500 0.171 0.000 0.788 36 K HN 0.245 nan 8.250 nan 0.000 0.488 37 I N 1.248 121.917 120.570 0.164 0.000 2.361 37 I HA -0.251 3.918 4.170 -0.002 0.000 0.251 37 I C 2.112 178.344 176.117 0.191 0.000 1.133 37 I CA 1.066 62.474 61.300 0.180 0.000 1.413 37 I CB -0.035 38.012 38.000 0.079 0.000 1.073 37 I HN 0.149 nan 8.210 nan 0.000 0.424 38 E N 0.744 121.014 120.200 0.118 0.000 2.150 38 E HA -0.153 4.196 4.350 -0.002 0.000 0.193 38 E C 2.250 178.887 176.600 0.061 0.000 0.985 38 E CA 1.050 57.502 56.400 0.087 0.000 0.814 38 E CB -0.187 29.543 29.700 0.049 0.000 0.752 38 E HN 0.532 nan 8.360 nan 0.000 0.466 39 I N 0.222 120.789 120.570 -0.004 0.000 2.236 39 I HA -0.305 3.864 4.170 -0.002 0.000 0.249 39 I C 2.047 178.010 176.117 -0.256 0.000 1.102 39 I CA 1.363 62.545 61.300 -0.197 0.000 1.365 39 I CB -0.365 37.409 38.000 -0.377 0.000 1.051 39 I HN 0.015 nan 8.210 nan 0.000 0.420 40 F N 0.769 120.745 119.950 0.043 0.000 2.270 40 F HA -0.061 4.465 4.527 -0.002 0.000 0.295 40 F C 2.442 178.452 175.800 0.350 0.000 1.087 40 F CA 0.823 58.904 58.000 0.135 0.000 1.365 40 F CB -0.447 38.455 39.000 -0.163 0.000 1.056 40 F HN -0.163 nan 8.300 nan 0.000 0.506 41 K N 0.292 120.912 120.400 0.366 0.000 2.074 41 K HA -0.140 4.179 4.320 -0.002 0.000 0.209 41 K C 2.122 178.856 176.600 0.224 0.000 1.048 41 K CA 1.587 58.050 56.287 0.294 0.000 0.926 41 K CB -1.080 31.530 32.500 0.184 0.000 0.713 41 K HN 0.182 nan 8.250 nan 0.000 0.444 42 S N 1.455 117.242 115.700 0.145 0.000 2.382 42 S HA -0.043 4.425 4.470 -0.002 0.000 0.228 42 S C 1.855 176.516 174.600 0.102 0.000 1.027 42 S CA 0.826 59.075 58.200 0.083 0.000 0.991 42 S CB -0.127 63.080 63.200 0.012 0.000 0.823 42 S HN 0.223 nan 8.310 nan 0.000 0.469 43 L N 1.543 122.861 121.223 0.158 0.000 2.627 43 L HA 0.032 4.371 4.340 -0.002 0.000 0.233 43 L C 2.065 179.074 176.870 0.232 0.000 1.144 43 L CA 0.161 55.122 54.840 0.202 0.000 0.892 43 L CB -0.351 41.816 42.059 0.180 0.000 1.039 43 L HN 0.317 nan 8.230 nan 0.000 0.442 44 D N 1.027 121.526 120.400 0.165 0.000 2.108 44 D HA -0.248 4.391 4.640 -0.002 0.000 0.190 44 D C 1.547 177.792 176.300 -0.091 0.000 0.995 44 D CA 1.568 55.545 54.000 -0.038 0.000 0.834 44 D CB 0.186 41.012 40.800 0.042 0.000 0.967 44 D HN 0.303 nan 8.370 nan 0.000 0.446 45 N N 0.091 118.793 118.700 0.002 0.000 2.061 45 N HA -0.196 4.543 4.740 -0.002 0.000 0.193 45 N C 1.704 177.209 175.510 -0.008 0.000 1.030 45 N CA 1.026 54.070 53.050 -0.010 0.000 0.856 45 N CB -0.871 37.631 38.487 0.025 0.000 1.023 45 N HN 0.469 nan 8.380 nan 0.000 0.424 46 W N 1.971 123.202 121.300 -0.115 0.000 2.335 46 W HA -0.174 4.485 4.660 -0.001 0.000 0.311 46 W C 2.414 178.825 176.519 -0.180 0.000 1.213 46 W CA 2.560 59.837 57.345 -0.113 0.000 1.274 46 W CB -0.491 28.925 29.460 -0.074 0.000 1.148 46 W HN 0.099 nan 8.180 nan 0.000 0.498 47 A N 0.001 122.798 122.820 -0.037 0.000 1.948 47 A HA -0.299 4.020 4.320 -0.002 0.000 0.220 47 A C 1.921 179.225 177.584 -0.467 0.000 1.177 47 A CA 1.912 53.683 52.037 -0.443 0.000 0.636 47 A CB -1.105 17.340 19.000 -0.925 0.000 0.815 47 A HN 0.525 nan 8.150 nan 0.000 0.449 48 E N -0.607 119.391 120.200 -0.337 0.000 2.526 48 E HA -0.083 4.266 4.350 -0.002 0.000 0.198 48 E C 0.700 177.149 176.600 -0.252 0.000 1.091 48 E CA 0.644 56.897 56.400 -0.245 0.000 0.880 48 E CB -0.003 29.599 29.700 -0.164 0.000 0.873 48 E HN 0.790 nan 8.360 nan 0.000 0.527 49 E N -1.333 118.646 120.200 -0.369 0.000 2.633 49 E HA 0.112 4.461 4.350 -0.002 0.000 0.214 49 E C 0.903 177.214 176.600 -0.482 0.000 0.898 49 E CA -0.143 56.043 56.400 -0.357 0.000 1.422 49 E CB 0.504 30.026 29.700 -0.297 0.000 1.398 49 E HN 0.057 nan 8.360 nan 0.000 0.752 50 N N 0.042 118.312 118.700 -0.717 0.000 2.257 50 N HA 0.136 4.875 4.740 -0.002 0.000 0.200 50 N C 1.131 176.309 175.510 -0.554 0.000 1.163 50 N CA 0.362 52.955 53.050 -0.760 0.000 0.891 50 N CB 1.335 39.003 38.487 -1.366 0.000 1.067 50 N HN 0.059 nan 8.380 nan 0.000 0.497 51 I N 0.716 120.981 120.570 -0.509 0.000 3.393 51 I HA 0.105 4.274 4.170 -0.002 0.000 0.250 51 I C 2.130 178.176 176.117 -0.119 0.000 1.122 51 I CA 0.320 61.426 61.300 -0.323 0.000 1.484 51 I CB -1.158 36.558 38.000 -0.473 0.000 1.468 51 I HN -0.094 nan 8.210 nan 0.000 0.461 52 L N 1.922 123.094 121.223 -0.085 0.000 2.270 52 L HA -0.174 4.165 4.340 -0.002 0.000 0.217 52 L C 2.568 179.441 176.870 0.006 0.000 1.107 52 L CA 1.180 56.067 54.840 0.077 0.000 0.772 52 L CB -0.842 41.218 42.059 0.002 0.000 0.902 52 L HN 0.242 nan 8.230 nan 0.000 0.439 53 V N -4.186 115.625 119.914 -0.172 0.000 2.867 53 V HA -0.213 3.906 4.120 -0.002 0.000 0.260 53 V C 1.989 177.943 176.094 -0.233 0.000 1.099 53 V CA 1.446 63.599 62.300 -0.246 0.000 1.122 53 V CB -0.977 30.622 31.823 -0.372 0.000 0.708 53 V HN 0.466 nan 8.190 nan 0.000 0.490 54 H N 0.239 119.360 119.070 0.085 0.000 2.539 54 H HA 0.431 4.986 4.556 -0.002 0.000 0.269 54 H C 0.711 176.173 175.328 0.223 0.000 0.980 54 H CA -0.122 56.015 56.048 0.149 0.000 1.152 54 H CB 0.167 30.025 29.762 0.159 0.000 1.407 54 H HN 0.423 nan 8.280 nan 0.000 0.564 55 L N 1.665 123.055 121.223 0.279 0.000 2.331 55 L HA 0.153 4.492 4.340 -0.002 0.000 0.278 55 L C 0.625 177.549 176.870 0.090 0.000 1.106 55 L CA -0.531 54.402 54.840 0.156 0.000 0.824 55 L CB 0.786 42.891 42.059 0.076 0.000 1.142 55 L HN -0.239 nan 8.230 nan 0.000 0.443 56 K N 5.391 125.834 120.400 0.072 0.000 2.312 56 K HA 0.271 4.590 4.320 -0.002 0.000 0.287 56 K C -2.268 174.331 176.600 -0.001 0.000 1.062 56 K CA -1.654 54.658 56.287 0.042 0.000 0.934 56 K CB 0.582 33.115 32.500 0.055 0.000 1.027 56 K HN 0.143 nan 8.250 nan 0.000 0.478 57 P HA -0.070 nan 4.420 nan 0.000 0.265 57 P C 0.765 178.044 177.300 -0.035 0.000 1.193 57 P CA -0.159 62.929 63.100 -0.021 0.000 0.765 57 P CB 0.676 32.368 31.700 -0.013 0.000 0.823 58 V N 2.916 122.798 119.914 -0.052 0.000 2.236 58 V HA -0.302 3.817 4.120 -0.002 0.000 0.255 58 V C 2.370 178.431 176.094 -0.054 0.000 1.068 58 V CA 2.086 64.345 62.300 -0.069 0.000 1.044 58 V CB -0.962 30.821 31.823 -0.067 0.000 0.653 58 V HN 0.591 nan 8.190 nan 0.000 0.448 59 E N -0.154 120.025 120.200 -0.035 0.000 2.209 59 E HA -0.195 4.154 4.350 -0.002 0.000 0.196 59 E C 2.028 178.621 176.600 -0.012 0.000 0.993 59 E CA 1.099 57.485 56.400 -0.023 0.000 0.819 59 E CB -0.227 29.463 29.700 -0.016 0.000 0.745 59 E HN 0.626 nan 8.360 nan 0.000 0.477 60 K N -0.366 120.029 120.400 -0.007 0.000 2.374 60 K HA 0.123 4.442 4.320 -0.002 0.000 0.196 60 K C 0.298 176.916 176.600 0.031 0.000 1.023 60 K CA -0.190 56.106 56.287 0.016 0.000 1.103 60 K CB 0.456 32.969 32.500 0.022 0.000 0.848 60 K HN -0.009 nan 8.250 nan 0.000 0.528 61 C N 2.477 121.769 119.300 -0.012 0.000 2.405 61 C HA 0.295 4.754 4.460 -0.002 0.000 0.365 61 C C 0.739 175.728 174.990 -0.001 0.000 1.233 61 C CA -1.492 57.495 59.018 -0.053 0.000 2.230 61 C CB -0.104 27.514 27.740 -0.204 0.000 2.443 61 C HN 0.525 nan 8.230 nan 0.000 0.556 62 W N 2.095 123.440 121.300 0.076 0.000 2.112 62 W HA 0.458 5.116 4.660 -0.002 0.000 0.349 62 W C -0.520 176.063 176.519 0.106 0.000 1.289 62 W CA -0.106 57.300 57.345 0.103 0.000 1.256 62 W CB 0.142 29.748 29.460 0.244 0.000 1.148 62 W HN 0.453 nan 8.180 nan 0.000 0.590 63 Q N 1.011 121.033 119.800 0.370 0.000 2.433 63 Q HA 0.258 4.597 4.340 -0.002 0.000 0.279 63 Q C -1.680 174.622 176.000 0.504 0.000 1.105 63 Q CA -2.172 53.755 55.803 0.205 0.000 0.815 63 Q CB 1.765 30.538 28.738 0.058 0.000 1.403 63 Q HN 0.071 nan 8.270 nan 0.000 0.435 64 P HA -0.228 nan 4.420 nan 0.000 0.216 64 P C 1.151 178.653 177.300 0.337 0.000 1.154 64 P CA 1.544 64.928 63.100 0.473 0.000 0.865 64 P CB 0.476 32.350 31.700 0.291 0.000 0.789 65 Q N 0.068 119.984 119.800 0.193 0.000 2.181 65 Q HA -0.198 4.141 4.340 -0.002 0.000 0.205 65 Q C 1.476 177.503 176.000 0.045 0.000 0.980 65 Q CA 1.699 57.569 55.803 0.112 0.000 0.862 65 Q CB -1.199 27.575 28.738 0.060 0.000 0.905 65 Q HN 0.215 nan 8.270 nan 0.000 0.429 66 D N -1.019 119.363 120.400 -0.031 0.000 2.265 66 D HA -0.160 4.479 4.640 -0.002 0.000 0.208 66 D C 0.412 176.379 176.300 -0.555 0.000 0.977 66 D CA 1.000 54.797 54.000 -0.339 0.000 0.871 66 D CB -0.039 40.443 40.800 -0.531 0.000 0.925 66 D HN 0.383 nan 8.370 nan 0.000 0.485 67 F N -0.381 119.621 119.950 0.087 0.000 2.688 67 F HA 0.307 4.833 4.527 -0.001 0.000 0.310 67 F C 0.689 176.540 175.800 0.085 0.000 1.098 67 F CA -0.259 57.768 58.000 0.044 0.000 1.228 67 F CB 0.455 39.437 39.000 -0.029 0.000 1.042 67 F HN -0.259 nan 8.300 nan 0.000 0.557 68 L N 0.473 121.827 121.223 0.220 0.000 2.319 68 L HA 0.537 4.876 4.340 -0.002 0.000 0.267 68 L C -2.261 174.721 176.870 0.186 0.000 1.011 68 L CA -2.312 52.661 54.840 0.223 0.000 0.818 68 L CB 1.382 43.579 42.059 0.231 0.000 1.316 68 L HN -0.284 nan 8.230 nan 0.000 0.432 69 P HA -0.095 nan 4.420 nan 0.000 0.263 69 P C -1.087 176.393 177.300 0.299 0.000 1.175 69 P CA 0.114 63.365 63.100 0.252 0.000 0.761 69 P CB 0.289 32.147 31.700 0.264 0.000 0.794 70 D N 4.830 125.380 120.400 0.250 0.000 2.365 70 D HA 0.084 4.723 4.640 -0.002 0.000 0.237 70 D C -1.488 174.856 176.300 0.074 0.000 1.190 70 D CA -2.306 51.774 54.000 0.133 0.000 0.867 70 D CB 0.604 41.453 40.800 0.081 0.000 1.050 70 D HN 0.190 nan 8.370 nan 0.000 0.491 71 P HA 0.035 nan 4.420 nan 0.000 0.237 71 P C 0.370 177.408 177.300 -0.437 0.000 1.178 71 P CA 0.256 62.877 63.100 -0.798 0.000 0.766 71 P CB 0.341 31.637 31.700 -0.673 0.000 0.876 72 A N -0.963 121.745 122.820 -0.186 0.000 2.610 72 A HA 0.366 4.685 4.320 -0.002 0.000 0.286 72 A C 0.743 178.303 177.584 -0.040 0.000 1.306 72 A CA -0.104 51.869 52.037 -0.107 0.000 0.942 72 A CB -0.336 18.618 19.000 -0.078 0.000 1.112 72 A HN 0.171 nan 8.150 nan 0.000 0.527 73 S N -0.915 114.783 115.700 -0.003 0.000 2.532 73 S HA 0.387 4.856 4.470 -0.002 0.000 0.301 73 S C 0.089 174.741 174.600 0.087 0.000 1.083 73 S CA -0.529 57.699 58.200 0.048 0.000 1.025 73 S CB 1.044 64.288 63.200 0.074 0.000 1.056 73 S HN 0.282 nan 8.310 nan 0.000 0.494 74 D N 3.135 123.575 120.400 0.067 0.000 2.309 74 D HA 0.025 4.664 4.640 -0.002 0.000 0.212 74 D C 1.737 178.094 176.300 0.094 0.000 0.968 74 D CA 1.066 55.111 54.000 0.074 0.000 0.882 74 D CB -0.349 40.479 40.800 0.046 0.000 0.918 74 D HN 0.728 nan 8.370 nan 0.000 0.503 75 G N -0.273 108.586 108.800 0.099 0.000 2.744 75 G HA2 -0.186 3.773 3.960 -0.002 0.000 0.211 75 G HA3 -0.186 3.773 3.960 -0.002 0.000 0.211 75 G C 1.230 176.211 174.900 0.136 0.000 1.143 75 G CA -0.286 44.870 45.100 0.093 0.000 0.788 75 G HN 0.152 nan 8.290 nan 0.000 0.534 76 F N 2.439 122.400 119.950 0.019 0.000 2.063 76 F HA -0.188 4.338 4.527 -0.001 0.000 0.298 76 F C 2.052 177.867 175.800 0.025 0.000 1.109 76 F CA 2.028 60.043 58.000 0.025 0.000 1.212 76 F CB -0.222 38.793 39.000 0.025 0.000 0.973 76 F HN 0.127 nan 8.300 nan 0.000 0.480 77 D N 0.305 120.633 120.400 -0.121 0.000 2.088 77 D HA -0.250 4.389 4.640 -0.002 0.000 0.191 77 D C 2.265 178.456 176.300 -0.183 0.000 0.992 77 D CA 2.017 55.880 54.000 -0.228 0.000 0.831 77 D CB -0.889 39.874 40.800 -0.062 0.000 0.973 77 D HN 0.678 nan 8.370 nan 0.000 0.447 78 E N 0.644 120.796 120.200 -0.079 0.000 2.209 78 E HA -0.258 4.091 4.350 -0.002 0.000 0.196 78 E C 1.883 178.444 176.600 -0.066 0.000 0.993 78 E CA 1.076 57.441 56.400 -0.058 0.000 0.819 78 E CB -0.326 29.361 29.700 -0.021 0.000 0.745 78 E HN 0.368 nan 8.360 nan 0.000 0.477 79 Q N 0.573 120.329 119.800 -0.073 0.000 2.096 79 Q HA -0.047 4.292 4.340 -0.002 0.000 0.197 79 Q C 2.398 178.347 176.000 -0.084 0.000 0.964 79 Q CA 1.323 57.102 55.803 -0.040 0.000 0.838 79 Q CB 0.208 28.957 28.738 0.018 0.000 0.906 79 Q HN 0.177 nan 8.270 nan 0.000 0.444 80 V N 0.743 120.520 119.914 -0.228 0.000 2.427 80 V HA -0.261 3.858 4.120 -0.002 0.000 0.248 80 V C 2.246 178.248 176.094 -0.154 0.000 1.051 80 V CA 1.864 64.016 62.300 -0.246 0.000 1.048 80 V CB -0.447 31.089 31.823 -0.478 0.000 0.666 80 V HN 0.275 nan 8.190 nan 0.000 0.456 81 R N 0.094 120.509 120.500 -0.142 0.000 2.066 81 R HA -0.135 4.204 4.340 -0.002 0.000 0.232 81 R C 2.326 178.594 176.300 -0.053 0.000 1.131 81 R CA 1.618 57.662 56.100 -0.094 0.000 0.955 81 R CB -0.168 30.081 30.300 -0.085 0.000 0.851 81 R HN 0.599 nan 8.270 nan 0.000 0.432 82 E N 0.689 120.867 120.200 -0.037 0.000 2.110 82 E HA -0.240 4.109 4.350 -0.002 0.000 0.193 82 E C 2.107 178.715 176.600 0.014 0.000 0.988 82 E CA 1.196 57.592 56.400 -0.008 0.000 0.804 82 E CB -0.207 29.494 29.700 0.002 0.000 0.745 82 E HN 0.384 nan 8.360 nan 0.000 0.458 83 L N 1.204 122.437 121.223 0.017 0.000 2.017 83 L HA -0.209 4.130 4.340 -0.002 0.000 0.208 83 L C 2.463 179.357 176.870 0.040 0.000 1.073 83 L CA 1.441 56.319 54.840 0.063 0.000 0.745 83 L CB -0.042 42.057 42.059 0.067 0.000 0.894 83 L HN 0.018 nan 8.230 nan 0.000 0.432 84 R N -0.414 120.072 120.500 -0.023 0.000 2.115 84 R HA -0.142 4.197 4.340 -0.002 0.000 0.230 84 R C 2.071 178.363 176.300 -0.014 0.000 1.111 84 R CA 1.466 57.540 56.100 -0.044 0.000 0.976 84 R CB -0.308 29.941 30.300 -0.084 0.000 0.870 84 R HN 0.526 nan 8.270 nan 0.000 0.445 85 E N 0.661 120.857 120.200 -0.006 0.000 2.046 85 E HA -0.111 4.238 4.350 -0.002 0.000 0.190 85 E C 2.112 178.725 176.600 0.023 0.000 0.982 85 E CA 0.747 57.147 56.400 -0.000 0.000 0.800 85 E CB 0.051 29.748 29.700 -0.005 0.000 0.756 85 E HN 0.233 nan 8.360 nan 0.000 0.449 86 R N 0.336 120.861 120.500 0.041 0.000 2.091 86 R HA -0.144 4.195 4.340 -0.002 0.000 0.238 86 R C 2.299 178.652 176.300 0.089 0.000 1.136 86 R CA 1.211 57.345 56.100 0.057 0.000 0.959 86 R CB -0.286 30.057 30.300 0.071 0.000 0.856 86 R HN 0.103 nan 8.270 nan 0.000 0.437 87 A N 1.153 124.056 122.820 0.138 0.000 2.015 87 A HA -0.161 4.158 4.320 -0.002 0.000 0.219 87 A C 1.797 179.496 177.584 0.192 0.000 1.163 87 A CA 1.213 53.401 52.037 0.252 0.000 0.646 87 A CB -0.191 18.947 19.000 0.230 0.000 0.806 87 A HN 0.224 nan 8.150 nan 0.000 0.448 88 K N -0.169 120.278 120.400 0.079 0.000 2.148 88 K HA -0.095 4.224 4.320 -0.002 0.000 0.204 88 K C 1.145 177.774 176.600 0.050 0.000 1.050 88 K CA 1.191 57.505 56.287 0.045 0.000 0.942 88 K CB -0.020 32.485 32.500 0.009 0.000 0.724 88 K HN 0.375 nan 8.250 nan 0.000 0.446 89 E N 0.450 120.674 120.200 0.039 0.000 2.502 89 E HA 0.031 4.380 4.350 -0.002 0.000 0.194 89 E C 0.272 176.846 176.600 -0.043 0.000 1.062 89 E CA 0.431 56.835 56.400 0.008 0.000 0.867 89 E CB 0.049 29.754 29.700 0.008 0.000 0.888 89 E HN 0.342 nan 8.360 nan 0.000 0.510 90 I N 3.796 124.356 120.570 -0.016 0.000 2.321 90 I HA 0.163 4.332 4.170 -0.002 0.000 0.291 90 I C -2.111 173.973 176.117 -0.055 0.000 0.998 90 I CA -2.268 58.900 61.300 -0.219 0.000 1.227 90 I CB 1.460 39.239 38.000 -0.367 0.000 1.368 90 I HN -0.234 nan 8.210 nan 0.000 0.466 91 P HA 0.101 nan 4.420 nan 0.000 0.274 91 P C -0.211 177.189 177.300 0.166 0.000 1.246 91 P CA -0.201 62.883 63.100 -0.027 0.000 0.795 91 P CB 1.177 32.811 31.700 -0.110 0.000 1.006 92 D N 0.489 120.999 120.400 0.184 0.000 2.123 92 D HA -0.161 4.478 4.640 -0.002 0.000 0.196 92 D C 1.163 177.585 176.300 0.203 0.000 0.992 92 D CA 1.479 55.624 54.000 0.242 0.000 0.833 92 D CB -0.567 40.325 40.800 0.153 0.000 0.954 92 D HN 0.390 nan 8.370 nan 0.000 0.455 93 D N -0.172 120.298 120.400 0.116 0.000 2.230 93 D HA -0.254 4.385 4.640 -0.002 0.000 0.189 93 D C 1.884 178.241 176.300 0.094 0.000 1.006 93 D CA 1.147 55.189 54.000 0.070 0.000 0.853 93 D CB -0.814 40.028 40.800 0.071 0.000 0.959 93 D HN 0.298 nan 8.370 nan 0.000 0.449 94 Y N 0.054 120.328 120.300 -0.042 0.000 2.165 94 Y HA -0.213 4.335 4.550 -0.002 0.000 0.286 94 Y C 2.102 177.944 175.900 -0.096 0.000 1.155 94 Y CA 1.256 59.301 58.100 -0.093 0.000 1.164 94 Y CB -0.574 37.760 38.460 -0.209 0.000 0.978 94 Y HN -0.079 nan 8.280 nan 0.000 0.513 95 F N -1.076 119.059 119.950 0.309 0.000 2.216 95 F HA -0.212 4.314 4.527 -0.002 0.000 0.300 95 F C 2.424 178.299 175.800 0.125 0.000 1.085 95 F CA 1.440 59.578 58.000 0.230 0.000 1.326 95 F CB -0.945 38.169 39.000 0.189 0.000 1.027 95 F HN -0.108 nan 8.300 nan 0.000 0.497 96 V N -0.721 119.337 119.914 0.241 0.000 2.295 96 V HA -0.284 3.835 4.120 -0.002 0.000 0.246 96 V C 2.291 178.563 176.094 0.297 0.000 1.049 96 V CA 1.686 64.101 62.300 0.191 0.000 1.024 96 V CB -0.690 31.021 31.823 -0.187 0.000 0.648 96 V HN 0.142 nan 8.190 nan 0.000 0.447 97 V N -0.488 119.534 119.914 0.180 0.000 2.261 97 V HA -0.239 3.880 4.120 -0.002 0.000 0.246 97 V C 2.368 178.573 176.094 0.186 0.000 1.047 97 V CA 2.063 64.521 62.300 0.264 0.000 1.015 97 V CB -0.637 31.141 31.823 -0.075 0.000 0.642 97 V HN 0.501 nan 8.190 nan 0.000 0.446 98 L N -0.030 121.156 121.223 -0.061 0.000 2.079 98 L HA -0.137 4.202 4.340 -0.002 0.000 0.210 98 L C 2.334 179.206 176.870 0.004 0.000 1.081 98 L CA 1.812 56.617 54.840 -0.059 0.000 0.752 98 L CB -0.501 41.516 42.059 -0.070 0.000 0.896 98 L HN 0.131 nan 8.230 nan 0.000 0.433 99 V N -0.221 119.683 119.914 -0.016 0.000 2.343 99 V HA -0.204 3.915 4.120 -0.002 0.000 0.247 99 V C 2.599 178.364 176.094 -0.548 0.000 1.051 99 V CA 1.753 63.902 62.300 -0.252 0.000 1.036 99 V CB -1.518 30.102 31.823 -0.338 0.000 0.654 99 V HN 0.625 nan 8.190 nan 0.000 0.451 100 G N -0.373 108.064 108.800 -0.606 0.000 2.442 100 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.219 100 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.219 100 G C 1.241 175.847 174.900 -0.489 0.000 1.141 100 G CA 1.074 45.551 45.100 -1.037 0.000 0.763 100 G HN 0.505 nan 8.290 nan 0.000 0.554 101 D N -0.026 120.308 120.400 -0.109 0.000 2.117 101 D HA -0.085 4.554 4.640 -0.002 0.000 0.198 101 D C 2.342 178.677 176.300 0.058 0.000 0.982 101 D CA 0.557 54.582 54.000 0.043 0.000 0.828 101 D CB -0.297 40.537 40.800 0.057 0.000 0.967 101 D HN 0.224 nan 8.370 nan 0.000 0.464 102 M N 0.515 120.116 119.600 0.002 0.000 2.132 102 M HA -0.116 4.363 4.480 -0.002 0.000 0.263 102 M C 2.023 178.317 176.300 -0.010 0.000 1.065 102 M CA 1.116 56.433 55.300 0.029 0.000 1.122 102 M CB -0.303 32.304 32.600 0.012 0.000 1.365 102 M HN -0.045 nan 8.290 nan 0.000 0.411 103 I N 0.081 120.569 120.570 -0.135 0.000 2.226 103 I HA -0.299 3.870 4.170 -0.002 0.000 0.245 103 I C 2.155 178.291 176.117 0.032 0.000 1.100 103 I CA 1.652 62.886 61.300 -0.110 0.000 1.374 103 I CB -0.739 37.112 38.000 -0.247 0.000 1.057 103 I HN 0.304 nan 8.210 nan 0.000 0.413 104 T N 0.304 114.895 114.554 0.061 0.000 2.665 104 T HA -0.199 4.150 4.350 -0.002 0.000 0.268 104 T C 1.789 176.689 174.700 0.334 0.000 1.035 104 T CA 1.394 63.626 62.100 0.219 0.000 1.151 104 T CB -0.228 68.762 68.868 0.205 0.000 0.862 104 T HN 0.364 nan 8.240 nan 0.000 0.438 105 E N 0.992 121.349 120.200 0.261 0.000 2.106 105 E HA -0.088 4.261 4.350 -0.002 0.000 0.192 105 E C 2.271 178.992 176.600 0.203 0.000 0.984 105 E CA 0.749 57.324 56.400 0.292 0.000 0.806 105 E CB -0.150 29.702 29.700 0.253 0.000 0.750 105 E HN 0.571 nan 8.360 nan 0.000 0.458 106 E N 0.412 120.683 120.200 0.118 0.000 2.418 106 E HA -0.052 4.297 4.350 -0.002 0.000 0.197 106 E C 1.198 177.796 176.600 -0.004 0.000 1.026 106 E CA 0.344 56.772 56.400 0.046 0.000 0.862 106 E CB 0.077 29.790 29.700 0.022 0.000 0.799 106 E HN 0.084 nan 8.360 nan 0.000 0.518 107 A N 1.249 124.070 122.820 0.001 0.000 2.412 107 A HA 0.057 4.376 4.320 -0.002 0.000 0.253 107 A C 1.773 178.975 177.584 -0.637 0.000 1.334 107 A CA -0.152 51.778 52.037 -0.178 0.000 0.929 107 A CB -0.473 18.492 19.000 -0.057 0.000 0.983 107 A HN 0.145 nan 8.150 nan 0.000 0.508 108 L N 0.900 121.896 121.223 -0.378 0.000 2.010 108 L HA -0.139 4.200 4.340 -0.002 0.000 0.219 108 L C -0.796 175.897 176.870 -0.294 0.000 1.077 108 L CA 2.854 57.509 54.840 -0.309 0.000 0.773 108 L CB -1.292 40.723 42.059 -0.073 0.000 0.892 108 L HN 0.214 nan 8.230 nan 0.000 0.436 109 P HA -0.148 nan 4.420 nan 0.000 0.216 109 P C 1.663 178.905 177.300 -0.097 0.000 1.153 109 P CA 2.161 65.204 63.100 -0.095 0.000 0.858 109 P CB -0.276 31.378 31.700 -0.076 0.000 0.789 110 T N -1.353 113.070 114.554 -0.218 0.000 2.685 110 T HA -0.219 4.130 4.350 -0.002 0.000 0.268 110 T C 1.337 176.061 174.700 0.040 0.000 1.034 110 T CA 1.643 63.661 62.100 -0.136 0.000 1.149 110 T CB -0.980 67.778 68.868 -0.183 0.000 0.860 110 T HN 0.131 nan 8.240 nan 0.000 0.449 111 Y N 0.994 121.414 120.300 0.200 0.000 2.395 111 Y HA 0.138 4.687 4.550 -0.002 0.000 0.293 111 Y C 2.569 178.635 175.900 0.277 0.000 1.123 111 Y CA -0.335 57.931 58.100 0.276 0.000 1.227 111 Y CB -0.942 37.798 38.460 0.467 0.000 1.012 111 Y HN 0.272 nan 8.280 nan 0.000 0.552 112 Q N 0.073 120.095 119.800 0.370 0.000 2.079 112 Q HA -0.143 4.196 4.340 -0.002 0.000 0.200 112 Q C 1.780 177.885 176.000 0.175 0.000 0.974 112 Q CA 1.970 57.953 55.803 0.300 0.000 0.840 112 Q CB -0.073 28.800 28.738 0.224 0.000 0.898 112 Q HN 0.387 nan 8.270 nan 0.000 0.430 113 T N 1.045 115.673 114.554 0.123 0.000 2.759 113 T HA -0.165 4.184 4.350 -0.002 0.000 0.269 113 T C 1.744 176.481 174.700 0.061 0.000 1.042 113 T CA 1.577 63.721 62.100 0.074 0.000 1.140 113 T CB -0.146 68.750 68.868 0.046 0.000 0.864 113 T HN 0.334 nan 8.240 nan 0.000 0.455 114 M N 0.284 119.940 119.600 0.093 0.000 2.108 114 M HA -0.053 4.426 4.480 -0.002 0.000 0.261 114 M C 2.115 178.396 176.300 -0.032 0.000 1.066 114 M CA 1.623 56.944 55.300 0.036 0.000 1.107 114 M CB -0.519 32.143 32.600 0.104 0.000 1.356 114 M HN 0.227 nan 8.290 nan 0.000 0.406 115 L N -0.486 120.744 121.223 0.011 0.000 2.179 115 L HA -0.122 4.217 4.340 -0.002 0.000 0.208 115 L C 1.687 178.553 176.870 -0.006 0.000 1.096 115 L CA 0.559 55.391 54.840 -0.013 0.000 0.779 115 L CB -0.577 41.535 42.059 0.087 0.000 0.922 115 L HN 0.299 nan 8.230 nan 0.000 0.443 116 N N -0.399 118.322 118.700 0.035 0.000 2.521 116 N HA -0.073 4.666 4.740 -0.002 0.000 0.188 116 N C 1.569 177.072 175.510 -0.012 0.000 1.146 116 N CA 1.205 54.273 53.050 0.030 0.000 0.893 116 N CB 0.024 38.547 38.487 0.059 0.000 0.975 116 N HN 0.421 nan 8.380 nan 0.000 0.451 117 T N -2.790 111.732 114.554 -0.054 0.000 3.060 117 T HA 0.216 4.565 4.350 -0.002 0.000 0.249 117 T C 0.818 175.446 174.700 -0.120 0.000 1.079 117 T CA -0.154 61.901 62.100 -0.075 0.000 1.013 117 T CB 0.063 68.872 68.868 -0.099 0.000 0.975 117 T HN -0.044 nan 8.240 nan 0.000 0.518 118 L N 2.366 123.482 121.223 -0.180 0.000 2.367 118 L HA 0.319 4.658 4.340 -0.002 0.000 0.275 118 L C 1.064 177.789 176.870 -0.242 0.000 1.129 118 L CA -0.730 53.939 54.840 -0.285 0.000 0.839 118 L CB 0.564 42.331 42.059 -0.488 0.000 1.133 118 L HN -0.020 nan 8.230 nan 0.000 0.453 119 D N 3.368 123.642 120.400 -0.209 0.000 2.092 119 D HA -0.132 4.507 4.640 -0.002 0.000 0.193 119 D C 1.740 177.943 176.300 -0.162 0.000 0.994 119 D CA 1.846 55.778 54.000 -0.114 0.000 0.828 119 D CB 0.194 40.969 40.800 -0.042 0.000 0.963 119 D HN 0.842 nan 8.370 nan 0.000 0.450 120 G N -0.085 108.523 108.800 -0.319 0.000 3.141 120 G HA2 0.151 4.110 3.960 -0.002 0.000 0.218 120 G HA3 0.151 4.110 3.960 -0.002 0.000 0.218 120 G C 1.254 175.950 174.900 -0.341 0.000 1.170 120 G CA 0.534 45.481 45.100 -0.255 0.000 0.769 120 G HN 0.320 nan 8.290 nan 0.000 0.546 121 V N -2.679 117.010 119.914 -0.375 0.000 3.426 121 V HA 0.363 4.482 4.120 -0.002 0.000 0.279 121 V C 0.957 177.051 176.094 -0.001 0.000 1.544 121 V CA -0.295 61.820 62.300 -0.308 0.000 1.017 121 V CB -0.394 31.125 31.823 -0.507 0.000 0.821 121 V HN 0.310 nan 8.190 nan 0.000 0.432 122 R N 1.518 122.000 120.500 -0.029 0.000 2.698 122 R HA 0.037 4.375 4.340 -0.002 0.000 0.266 122 R C -0.448 175.912 176.300 0.100 0.000 1.026 122 R CA 0.450 56.573 56.100 0.038 0.000 1.102 122 R CB 0.170 30.476 30.300 0.011 0.000 0.978 122 R HN 0.342 nan 8.270 nan 0.000 0.436 123 D N 2.013 122.481 120.400 0.114 0.000 2.352 123 D HA 0.004 4.643 4.640 -0.002 0.000 0.245 123 D C 0.351 176.699 176.300 0.081 0.000 1.224 123 D CA -0.098 53.971 54.000 0.115 0.000 0.879 123 D CB 0.925 41.796 40.800 0.118 0.000 1.057 123 D HN 0.515 nan 8.370 nan 0.000 0.491 124 E N 1.901 122.146 120.200 0.075 0.000 2.427 124 E HA -0.057 4.292 4.350 -0.002 0.000 0.196 124 E C 1.260 177.888 176.600 0.047 0.000 1.028 124 E CA 0.730 57.163 56.400 0.055 0.000 0.864 124 E CB 0.351 30.082 29.700 0.052 0.000 0.813 124 E HN 0.656 nan 8.360 nan 0.000 0.514 125 T N -5.259 109.326 114.554 0.051 0.000 3.048 125 T HA 0.357 4.706 4.350 -0.002 0.000 0.254 125 T C 1.483 176.207 174.700 0.040 0.000 0.942 125 T CA 0.540 62.665 62.100 0.041 0.000 0.931 125 T CB 1.052 69.944 68.868 0.040 0.000 1.220 125 T HN 0.159 nan 8.240 nan 0.000 0.503 126 G N 1.166 109.996 108.800 0.049 0.000 2.192 126 G HA2 0.190 4.149 3.960 -0.002 0.000 0.193 126 G HA3 0.190 4.149 3.960 -0.002 0.000 0.193 126 G C 0.458 175.386 174.900 0.047 0.000 0.999 126 G CA -0.088 45.040 45.100 0.047 0.000 0.659 126 G HN 1.562 nan 8.290 nan 0.000 0.503 127 A N -0.179 122.671 122.820 0.049 0.000 2.816 127 A HA 0.725 5.044 4.320 -0.002 0.000 0.208 127 A C 0.342 177.959 177.584 0.054 0.000 0.896 127 A CA 1.343 53.408 52.037 0.046 0.000 1.183 127 A CB -0.155 18.864 19.000 0.032 0.000 1.249 127 A HN 1.584 nan 8.150 nan 0.000 0.484 128 S N 1.120 116.863 115.700 0.071 0.000 2.533 128 S HA 0.328 4.797 4.470 -0.002 0.000 0.282 128 S C -1.305 173.343 174.600 0.079 0.000 1.304 128 S CA -0.643 57.605 58.200 0.079 0.000 1.063 128 S CB 0.583 63.844 63.200 0.102 0.000 0.881 128 S HN 0.275 nan 8.310 nan 0.000 0.493 129 P HA 0.017 nan 4.420 nan 0.000 0.239 129 P C 0.438 177.775 177.300 0.062 0.000 1.184 129 P CA 0.410 63.543 63.100 0.055 0.000 0.760 129 P CB -0.454 31.271 31.700 0.042 0.000 0.884 130 T N -3.670 110.941 114.554 0.094 0.000 2.932 130 T HA 0.082 4.431 4.350 -0.002 0.000 0.312 130 T C 1.406 176.150 174.700 0.072 0.000 1.071 130 T CA -0.124 62.039 62.100 0.105 0.000 1.128 130 T CB 0.535 69.528 68.868 0.209 0.000 0.984 130 T HN -0.101 nan 8.240 nan 0.000 0.549 131 S N 1.468 117.141 115.700 -0.045 0.000 2.387 131 S HA -0.127 4.342 4.470 -0.002 0.000 0.230 131 S C 1.506 176.083 174.600 -0.038 0.000 1.035 131 S CA 1.548 59.662 58.200 -0.143 0.000 1.014 131 S CB -0.658 62.312 63.200 -0.383 0.000 0.836 131 S HN 0.900 nan 8.310 nan 0.000 0.466 132 W N 1.650 123.060 121.300 0.182 0.000 2.379 132 W HA 0.013 4.672 4.660 -0.002 0.000 0.307 132 W C 2.861 179.537 176.519 0.262 0.000 1.200 132 W CA 0.498 57.980 57.345 0.228 0.000 1.297 132 W CB -0.582 29.002 29.460 0.206 0.000 1.140 132 W HN 0.271 nan 8.180 nan 0.000 0.507 133 A N 0.370 123.430 122.820 0.400 0.000 1.930 133 A HA -0.140 4.179 4.320 -0.002 0.000 0.217 133 A C 1.832 179.554 177.584 0.230 0.000 1.175 133 A CA 1.447 53.655 52.037 0.284 0.000 0.627 133 A CB -0.901 18.222 19.000 0.204 0.000 0.815 133 A HN 0.303 nan 8.150 nan 0.000 0.443 134 I N -1.337 119.350 120.570 0.195 0.000 2.127 134 I HA -0.295 3.874 4.170 -0.002 0.000 0.241 134 I C 2.545 178.764 176.117 0.171 0.000 1.075 134 I CA 1.615 62.998 61.300 0.139 0.000 1.334 134 I CB -0.382 37.674 38.000 0.093 0.000 1.040 134 I HN 0.762 nan 8.210 nan 0.000 0.405 135 W N 2.027 123.383 121.300 0.093 0.000 2.317 135 W HA -0.278 4.381 4.660 -0.001 0.000 0.318 135 W C 2.322 178.964 176.519 0.204 0.000 1.227 135 W CA 2.312 59.730 57.345 0.121 0.000 1.269 135 W CB -0.741 28.790 29.460 0.118 0.000 1.155 135 W HN 0.106 nan 8.180 nan 0.000 0.484 136 T N 1.203 115.930 114.554 0.289 0.000 2.720 136 T HA -0.206 4.143 4.350 -0.002 0.000 0.268 136 T C 1.937 176.720 174.700 0.138 0.000 1.037 136 T CA 1.946 64.195 62.100 0.248 0.000 1.144 136 T CB -0.320 68.745 68.868 0.328 0.000 0.864 136 T HN 0.191 nan 8.240 nan 0.000 0.444 137 R N 0.390 120.943 120.500 0.088 0.000 2.093 137 R HA 0.163 4.502 4.340 -0.002 0.000 0.224 137 R C 2.747 179.018 176.300 -0.048 0.000 1.101 137 R CA 1.024 57.148 56.100 0.040 0.000 0.979 137 R CB -0.267 30.058 30.300 0.041 0.000 0.877 137 R HN 0.336 nan 8.270 nan 0.000 0.441 138 A N 0.033 122.788 122.820 -0.110 0.000 1.929 138 A HA -0.172 4.147 4.320 -0.002 0.000 0.216 138 A C 1.813 179.214 177.584 -0.304 0.000 1.176 138 A CA 0.760 52.684 52.037 -0.187 0.000 0.628 138 A CB -0.676 18.221 19.000 -0.172 0.000 0.816 138 A HN 0.594 nan 8.150 nan 0.000 0.444 139 W N 1.234 122.133 121.300 -0.670 0.000 2.358 139 W HA -0.141 4.518 4.660 -0.002 0.000 0.303 139 W C 2.034 178.311 176.519 -0.403 0.000 1.208 139 W CA 2.343 59.220 57.345 -0.780 0.000 1.274 139 W CB -0.412 28.391 29.460 -1.094 0.000 1.138 139 W HN 0.242 nan 8.180 nan 0.000 0.515 140 T N 0.803 115.265 114.554 -0.153 0.000 2.708 140 T HA -0.201 4.148 4.350 -0.002 0.000 0.266 140 T C 2.006 176.495 174.700 -0.352 0.000 1.037 140 T CA 2.188 64.140 62.100 -0.246 0.000 1.146 140 T CB -1.031 67.866 68.868 0.048 0.000 0.865 140 T HN 0.251 nan 8.240 nan 0.000 0.435 141 A N 1.535 124.202 122.820 -0.256 0.000 1.948 141 A HA -0.196 4.123 4.320 -0.002 0.000 0.220 141 A C 2.189 179.575 177.584 -0.330 0.000 1.177 141 A CA 1.850 53.741 52.037 -0.242 0.000 0.636 141 A CB -0.579 18.312 19.000 -0.182 0.000 0.815 141 A HN 0.601 nan 8.150 nan 0.000 0.449 142 E N -0.671 119.286 120.200 -0.406 0.000 2.072 142 E HA -0.156 4.193 4.350 -0.002 0.000 0.191 142 E C 2.008 178.232 176.600 -0.628 0.000 0.985 142 E CA 1.020 57.161 56.400 -0.433 0.000 0.801 142 E CB -0.115 29.414 29.700 -0.286 0.000 0.750 142 E HN 0.528 nan 8.360 nan 0.000 0.452 143 E N 0.811 120.526 120.200 -0.808 0.000 2.106 143 E HA -0.176 4.173 4.350 -0.002 0.000 0.192 143 E C 1.788 178.050 176.600 -0.563 0.000 0.984 143 E CA 0.667 56.510 56.400 -0.929 0.000 0.806 143 E CB -0.342 28.794 29.700 -0.941 0.000 0.750 143 E HN 0.158 nan 8.360 nan 0.000 0.458 144 N N 1.395 119.862 118.700 -0.388 0.000 2.192 144 N HA -0.191 4.548 4.740 -0.002 0.000 0.188 144 N C 1.619 177.047 175.510 -0.136 0.000 1.013 144 N CA 1.367 54.290 53.050 -0.212 0.000 0.863 144 N CB 0.034 38.414 38.487 -0.179 0.000 0.990 144 N HN 0.123 nan 8.380 nan 0.000 0.430 145 R N -1.298 119.088 120.500 -0.190 0.000 2.148 145 R HA -0.046 4.293 4.340 -0.002 0.000 0.227 145 R C 1.725 178.176 176.300 0.252 0.000 1.103 145 R CA 1.219 57.285 56.100 -0.057 0.000 0.983 145 R CB -0.687 29.395 30.300 -0.364 0.000 0.874 145 R HN 0.613 nan 8.270 nan 0.000 0.451 146 H N 0.321 119.453 119.070 0.103 0.000 2.321 146 H HA -0.038 4.517 4.556 -0.002 0.000 0.300 146 H C 2.443 177.831 175.328 0.101 0.000 1.087 146 H CA 0.582 56.716 56.048 0.144 0.000 1.319 146 H CB -0.081 29.725 29.762 0.073 0.000 1.379 146 H HN 0.387 nan 8.280 nan 0.000 0.501 147 G N 0.989 109.906 108.800 0.196 0.000 2.459 147 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.217 147 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.217 147 G C 1.146 176.115 174.900 0.115 0.000 1.183 147 G CA 1.244 46.420 45.100 0.127 0.000 0.776 147 G HN 0.300 nan 8.290 nan 0.000 0.552 148 D N -0.131 120.331 120.400 0.104 0.000 2.133 148 D HA -0.110 4.529 4.640 -0.002 0.000 0.195 148 D C 2.345 178.737 176.300 0.153 0.000 0.997 148 D CA 0.738 54.798 54.000 0.101 0.000 0.840 148 D CB -0.280 40.569 40.800 0.082 0.000 0.947 148 D HN 0.253 nan 8.370 nan 0.000 0.452 149 L N 0.110 121.459 121.223 0.209 0.000 2.044 149 L HA -0.005 4.334 4.340 -0.002 0.000 0.205 149 L C 2.046 179.038 176.870 0.202 0.000 1.075 149 L CA 1.339 56.319 54.840 0.233 0.000 0.747 149 L CB -0.561 41.665 42.059 0.279 0.000 0.903 149 L HN 0.023 nan 8.230 nan 0.000 0.435 150 L N 0.017 121.340 121.223 0.167 0.000 2.083 150 L HA -0.205 4.134 4.340 -0.002 0.000 0.209 150 L C 2.530 179.528 176.870 0.213 0.000 1.083 150 L CA 1.339 56.286 54.840 0.179 0.000 0.752 150 L CB -0.835 41.302 42.059 0.130 0.000 0.899 150 L HN 0.491 nan 8.230 nan 0.000 0.433 151 N N 0.880 119.675 118.700 0.157 0.000 2.025 151 N HA -0.240 4.499 4.740 -0.002 0.000 0.194 151 N C 1.857 177.467 175.510 0.167 0.000 1.044 151 N CA 1.785 54.912 53.050 0.128 0.000 0.851 151 N CB 0.042 38.575 38.487 0.078 0.000 1.036 151 N HN 0.126 nan 8.380 nan 0.000 0.422 152 K N -0.357 120.145 120.400 0.170 0.000 2.103 152 K HA -0.170 4.149 4.320 -0.002 0.000 0.207 152 K C 2.088 178.832 176.600 0.240 0.000 1.048 152 K CA 1.211 57.618 56.287 0.199 0.000 0.930 152 K CB -0.531 32.076 32.500 0.179 0.000 0.716 152 K HN 0.323 nan 8.250 nan 0.000 0.444 153 Y N 0.796 121.200 120.300 0.174 0.000 2.145 153 Y HA -0.188 4.361 4.550 -0.002 0.000 0.286 153 Y C 1.504 177.513 175.900 0.182 0.000 1.145 153 Y CA 1.541 59.741 58.100 0.167 0.000 1.148 153 Y CB -0.157 38.386 38.460 0.139 0.000 0.981 153 Y HN -0.053 nan 8.280 nan 0.000 0.507 154 L N -1.098 120.173 121.223 0.080 0.000 2.046 154 L HA -0.231 4.108 4.340 -0.002 0.000 0.208 154 L C 2.356 179.207 176.870 -0.031 0.000 1.077 154 L CA 1.738 56.594 54.840 0.028 0.000 0.747 154 L CB -0.972 41.181 42.059 0.157 0.000 0.896 154 L HN 0.319 nan 8.230 nan 0.000 0.432 155 Y N 0.926 121.195 120.300 -0.051 0.000 2.081 155 Y HA -0.279 4.270 4.550 -0.002 0.000 0.280 155 Y C 2.310 178.168 175.900 -0.071 0.000 1.163 155 Y CA 1.717 59.793 58.100 -0.039 0.000 1.135 155 Y CB -0.244 38.217 38.460 0.002 0.000 0.970 155 Y HN 0.000 nan 8.280 nan 0.000 0.498 156 L N -0.011 121.173 121.223 -0.065 0.000 2.291 156 L HA -0.147 4.192 4.340 -0.002 0.000 0.214 156 L C 2.661 179.360 176.870 -0.285 0.000 1.120 156 L CA 1.167 55.896 54.840 -0.184 0.000 0.799 156 L CB -0.770 41.276 42.059 -0.023 0.000 0.925 156 L HN 0.387 nan 8.230 nan 0.000 0.446 157 S N 0.034 115.521 115.700 -0.354 0.000 2.383 157 S HA -0.102 4.367 4.470 -0.002 0.000 0.227 157 S C 1.800 176.241 174.600 -0.265 0.000 1.026 157 S CA 0.804 58.802 58.200 -0.337 0.000 0.981 157 S CB -0.541 62.414 63.200 -0.409 0.000 0.818 157 S HN 0.522 nan 8.310 nan 0.000 0.472 158 G N 1.490 110.127 108.800 -0.271 0.000 2.187 158 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.261 158 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.261 158 G C 0.847 175.640 174.900 -0.178 0.000 1.000 158 G CA 0.520 45.497 45.100 -0.205 0.000 0.718 158 G HN 0.515 nan 8.290 nan 0.000 0.519 159 R N -0.763 119.559 120.500 -0.296 0.000 2.312 159 R HA 0.340 4.679 4.340 -0.002 0.000 0.205 159 R C 0.991 177.156 176.300 -0.225 0.000 0.904 159 R CA 1.116 56.977 56.100 -0.398 0.000 1.052 159 R CB 0.477 30.185 30.300 -0.986 0.000 1.014 159 R HN 1.035 nan 8.270 nan 0.000 0.503 160 V N -2.317 117.546 119.914 -0.085 0.000 3.114 160 V HA 0.428 4.547 4.120 -0.002 0.000 0.308 160 V C -1.140 174.909 176.094 -0.075 0.000 1.168 160 V CA -1.321 60.956 62.300 -0.039 0.000 1.015 160 V CB 2.818 34.600 31.823 -0.068 0.000 1.050 160 V HN -0.175 nan 8.190 nan 0.000 0.433 161 D N 3.449 123.579 120.400 -0.451 0.000 2.441 161 D HA 0.299 4.938 4.640 -0.002 0.000 0.221 161 D C 1.062 177.238 176.300 -0.207 0.000 1.156 161 D CA -0.456 53.131 54.000 -0.689 0.000 0.896 161 D CB 1.207 41.166 40.800 -1.402 0.000 1.028 161 D HN 0.525 nan 8.370 nan 0.000 0.509 162 M N 2.526 122.097 119.600 -0.048 0.000 2.358 162 M HA -0.109 4.370 4.480 -0.002 0.000 0.264 162 M C 1.865 178.175 176.300 0.016 0.000 1.064 162 M CA 0.940 56.254 55.300 0.023 0.000 1.093 162 M CB -0.593 32.087 32.600 0.133 0.000 1.401 162 M HN 0.443 nan 8.290 nan 0.000 0.440 163 R N -0.212 120.291 120.500 0.006 0.000 2.093 163 R HA -0.092 4.247 4.340 -0.002 0.000 0.224 163 R C 2.063 178.369 176.300 0.010 0.000 1.101 163 R CA 0.836 56.944 56.100 0.014 0.000 0.979 163 R CB 0.216 30.531 30.300 0.024 0.000 0.877 163 R HN 0.286 nan 8.270 nan 0.000 0.441 164 Q N 0.331 120.133 119.800 0.003 0.000 2.230 164 Q HA -0.051 4.287 4.340 -0.002 0.000 0.202 164 Q C 2.026 178.129 176.000 0.173 0.000 0.963 164 Q CA 1.016 56.864 55.803 0.075 0.000 0.866 164 Q CB 0.124 28.903 28.738 0.068 0.000 0.931 164 Q HN 0.443 nan 8.270 nan 0.000 0.452 165 I N 0.365 120.987 120.570 0.087 0.000 2.286 165 I HA -0.221 3.948 4.170 -0.002 0.000 0.245 165 I C 1.954 178.072 176.117 0.001 0.000 1.104 165 I CA 0.931 62.218 61.300 -0.022 0.000 1.397 165 I CB -0.121 37.792 38.000 -0.143 0.000 1.072 165 I HN 0.185 nan 8.210 nan 0.000 0.417 166 E N 0.825 121.029 120.200 0.007 0.000 2.110 166 E HA -0.280 4.069 4.350 -0.002 0.000 0.193 166 E C 2.081 178.688 176.600 0.011 0.000 0.988 166 E CA 1.166 57.568 56.400 0.002 0.000 0.804 166 E CB -0.030 29.669 29.700 -0.002 0.000 0.745 166 E HN 0.325 nan 8.360 nan 0.000 0.458 167 K N 0.520 120.937 120.400 0.029 0.000 2.025 167 K HA -0.113 4.206 4.320 -0.002 0.000 0.207 167 K C 2.118 178.804 176.600 0.143 0.000 1.049 167 K CA 1.700 57.998 56.287 0.020 0.000 0.933 167 K CB -0.044 32.468 32.500 0.020 0.000 0.714 167 K HN -0.033 nan 8.250 nan 0.000 0.438 168 T N 1.571 116.270 114.554 0.242 0.000 2.665 168 T HA -0.187 4.162 4.350 -0.002 0.000 0.268 168 T C 1.786 176.633 174.700 0.245 0.000 1.035 168 T CA 1.850 64.152 62.100 0.337 0.000 1.151 168 T CB -0.268 68.869 68.868 0.448 0.000 0.862 168 T HN 0.199 nan 8.240 nan 0.000 0.438 169 I N 0.791 121.435 120.570 0.123 0.000 2.226 169 I HA -0.214 3.955 4.170 -0.002 0.000 0.245 169 I C 2.890 179.047 176.117 0.067 0.000 1.100 169 I CA 1.383 62.728 61.300 0.074 0.000 1.374 169 I CB -0.427 37.584 38.000 0.018 0.000 1.057 169 I HN 0.300 nan 8.210 nan 0.000 0.413 170 Q N 0.038 119.853 119.800 0.025 0.000 2.170 170 Q HA -0.229 4.110 4.340 -0.002 0.000 0.203 170 Q C 2.201 178.204 176.000 0.006 0.000 0.976 170 Q CA 1.654 57.439 55.803 -0.030 0.000 0.858 170 Q CB -0.013 28.654 28.738 -0.118 0.000 0.907 170 Q HN 0.459 nan 8.270 nan 0.000 0.433 171 Y N -0.180 120.168 120.300 0.080 0.000 2.200 171 Y HA -0.222 4.327 4.550 -0.002 0.000 0.290 171 Y C 1.991 177.953 175.900 0.104 0.000 1.137 171 Y CA 0.910 59.084 58.100 0.122 0.000 1.163 171 Y CB -0.304 38.283 38.460 0.212 0.000 0.988 171 Y HN 0.195 nan 8.280 nan 0.000 0.518 172 L N 0.181 121.564 121.223 0.266 0.000 2.012 172 L HA -0.226 4.113 4.340 -0.002 0.000 0.210 172 L C 2.075 179.009 176.870 0.107 0.000 1.073 172 L CA 1.763 56.709 54.840 0.177 0.000 0.748 172 L CB -0.922 41.233 42.059 0.161 0.000 0.891 172 L HN 0.212 nan 8.230 nan 0.000 0.431 173 I N -1.110 119.500 120.570 0.067 0.000 2.315 173 I HA -0.184 3.985 4.170 -0.002 0.000 0.248 173 I C 2.450 178.587 176.117 0.032 0.000 1.117 173 I CA 1.119 62.431 61.300 0.019 0.000 1.404 173 I CB -1.062 36.931 38.000 -0.011 0.000 1.071 173 I HN 0.382 nan 8.210 nan 0.000 0.419 174 G N 0.147 108.979 108.800 0.054 0.000 2.442 174 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.219 174 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.219 174 G C 1.764 176.703 174.900 0.065 0.000 1.141 174 G CA 1.036 46.170 45.100 0.057 0.000 0.763 174 G HN 0.365 nan 8.290 nan 0.000 0.554 175 S N -0.082 115.669 115.700 0.086 0.000 2.377 175 S HA 0.324 4.793 4.470 -0.002 0.000 0.223 175 S C 1.710 176.336 174.600 0.042 0.000 1.030 175 S CA 0.902 59.139 58.200 0.061 0.000 0.970 175 S CB -0.379 62.859 63.200 0.064 0.000 0.830 175 S HN 1.217 nan 8.310 nan 0.000 0.473 176 G N 1.542 110.374 108.800 0.053 0.000 2.569 176 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.259 176 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.259 176 G C -0.440 174.512 174.900 0.087 0.000 1.263 176 G CA 0.283 45.418 45.100 0.057 0.000 0.928 176 G HN 0.446 nan 8.290 nan 0.000 0.572 177 M N -0.174 119.488 119.600 0.103 0.000 2.490 177 M HA 0.460 4.939 4.480 -0.002 0.000 0.286 177 M C -2.316 174.037 176.300 0.089 0.000 1.185 177 M CA -0.581 54.803 55.300 0.141 0.000 0.912 177 M CB 2.201 34.940 32.600 0.231 0.000 1.744 177 M HN 0.762 nan 8.290 nan 0.000 0.494 178 D N 5.209 125.662 120.400 0.089 0.000 2.472 178 D HA 0.444 5.083 4.640 -0.002 0.000 0.234 178 D C -1.846 174.405 176.300 -0.081 0.000 1.088 178 D CA -1.609 52.388 54.000 -0.004 0.000 0.882 178 D CB 1.517 42.319 40.800 0.004 0.000 1.037 178 D HN 0.272 nan 8.370 nan 0.000 0.520 179 P HA -0.025 nan 4.420 nan 0.000 0.242 179 P C -0.338 176.710 177.300 -0.420 0.000 1.197 179 P CA 0.137 62.931 63.100 -0.510 0.000 0.765 179 P CB 0.179 31.205 31.700 -1.124 0.000 0.936 180 R N -0.987 119.354 120.500 -0.265 0.000 3.532 180 R HA -0.086 4.253 4.340 -0.002 0.000 0.284 180 R C 0.788 176.965 176.300 -0.206 0.000 1.140 180 R CA 1.046 57.027 56.100 -0.199 0.000 0.768 180 R CB -3.188 27.005 30.300 -0.177 0.000 1.252 180 R HN 0.406 nan 8.270 nan 0.000 0.454 181 T N -2.724 111.681 114.554 -0.249 0.000 3.081 181 T HA 0.048 4.397 4.350 -0.002 0.000 0.255 181 T C 0.684 175.263 174.700 -0.202 0.000 1.113 181 T CA 0.379 62.340 62.100 -0.232 0.000 1.082 181 T CB 0.063 68.757 68.868 -0.290 0.000 0.939 181 T HN 0.485 nan 8.240 nan 0.000 0.506 182 E N 1.304 121.385 120.200 -0.199 0.000 2.722 182 E HA -0.310 4.039 4.350 -0.002 0.000 0.265 182 E C -0.010 176.452 176.600 -0.229 0.000 1.081 182 E CA 0.425 56.707 56.400 -0.197 0.000 0.781 182 E CB -2.402 27.210 29.700 -0.147 0.000 1.372 182 E HN 0.810 nan 8.360 nan 0.000 0.423 183 N N -1.553 116.998 118.700 -0.249 0.000 2.863 183 N HA -0.205 4.534 4.740 -0.002 0.000 0.245 183 N C -0.233 175.160 175.510 -0.195 0.000 1.001 183 N CA 1.289 54.202 53.050 -0.229 0.000 0.901 183 N CB -0.990 37.343 38.487 -0.256 0.000 1.124 183 N HN 0.397 nan 8.380 nan 0.000 0.582 184 S N 0.143 115.725 115.700 -0.197 0.000 2.439 184 S HA 0.421 4.890 4.470 -0.002 0.000 0.282 184 S C -1.457 172.969 174.600 -0.289 0.000 1.170 184 S CA -1.614 56.487 58.200 -0.165 0.000 1.054 184 S CB 1.173 64.317 63.200 -0.094 0.000 0.956 184 S HN -0.103 nan 8.310 nan 0.000 0.490 185 P HA -0.105 nan 4.420 nan 0.000 0.218 185 P C 0.413 177.435 177.300 -0.464 0.000 1.146 185 P CA 1.192 63.804 63.100 -0.812 0.000 0.813 185 P CB -0.047 30.848 31.700 -1.343 0.000 0.778 186 Y N -0.730 119.420 120.300 -0.250 0.000 2.109 186 Y HA -0.141 4.408 4.550 -0.002 0.000 0.285 186 Y C 2.391 178.181 175.900 -0.183 0.000 1.131 186 Y CA 1.253 59.268 58.100 -0.141 0.000 1.121 186 Y CB -1.385 37.004 38.460 -0.119 0.000 0.987 186 Y HN -0.167 nan 8.280 nan 0.000 0.495 187 L N -1.061 120.160 121.223 -0.004 0.000 2.017 187 L HA -0.154 4.185 4.340 -0.002 0.000 0.208 187 L C 2.725 179.537 176.870 -0.096 0.000 1.073 187 L CA 1.293 56.108 54.840 -0.042 0.000 0.745 187 L CB -1.353 40.661 42.059 -0.075 0.000 0.894 187 L HN 0.340 nan 8.230 nan 0.000 0.432 188 G N 0.367 109.008 108.800 -0.266 0.000 2.553 188 G HA2 -0.304 3.655 3.960 -0.002 0.000 0.218 188 G HA3 -0.304 3.655 3.960 -0.002 0.000 0.218 188 G C 1.284 176.014 174.900 -0.283 0.000 1.195 188 G CA 0.982 45.855 45.100 -0.379 0.000 0.779 188 G HN 0.212 nan 8.290 nan 0.000 0.577 189 F N 0.768 120.623 119.950 -0.157 0.000 2.325 189 F HA 0.159 4.685 4.527 -0.002 0.000 0.299 189 F C 2.620 178.377 175.800 -0.072 0.000 1.090 189 F CA -0.451 57.445 58.000 -0.174 0.000 1.392 189 F CB -0.299 38.635 39.000 -0.110 0.000 1.053 189 F HN 0.047 nan 8.300 nan 0.000 0.521 190 I N -0.871 119.748 120.570 0.082 0.000 2.142 190 I HA -0.339 3.830 4.170 -0.002 0.000 0.240 190 I C 2.428 178.679 176.117 0.223 0.000 1.078 190 I CA 1.620 62.980 61.300 0.100 0.000 1.343 190 I CB -1.365 36.645 38.000 0.016 0.000 1.046 190 I HN 0.149 nan 8.210 nan 0.000 0.405 191 Y N 2.617 122.942 120.300 0.041 0.000 2.053 191 Y HA -0.378 4.170 4.550 -0.002 0.000 0.277 191 Y C 3.018 178.962 175.900 0.073 0.000 1.159 191 Y CA 3.088 61.213 58.100 0.042 0.000 1.125 191 Y CB -0.738 37.690 38.460 -0.052 0.000 0.969 191 Y HN 0.345 nan 8.280 nan 0.000 0.492 192 T N -2.842 111.682 114.554 -0.050 0.000 2.881 192 T HA -0.150 4.199 4.350 -0.002 0.000 0.270 192 T C 2.065 176.744 174.700 -0.034 0.000 1.068 192 T CA 1.436 63.392 62.100 -0.239 0.000 1.131 192 T CB -0.822 67.633 68.868 -0.689 0.000 0.871 192 T HN 0.338 nan 8.240 nan 0.000 0.479 193 S N 0.873 116.651 115.700 0.130 0.000 2.359 193 S HA -0.003 4.466 4.470 -0.002 0.000 0.224 193 S C 1.403 176.124 174.600 0.201 0.000 1.035 193 S CA 1.281 59.656 58.200 0.293 0.000 1.018 193 S CB -0.654 62.841 63.200 0.491 0.000 0.876 193 S HN 0.554 nan 8.310 nan 0.000 0.448 194 F N 2.298 122.271 119.950 0.038 0.000 2.113 194 F HA -0.106 4.420 4.527 -0.002 0.000 0.297 194 F C 2.603 178.360 175.800 -0.071 0.000 1.103 194 F CA 1.345 59.334 58.000 -0.018 0.000 1.248 194 F CB -0.328 38.651 39.000 -0.035 0.000 0.999 194 F HN 0.084 nan 8.300 nan 0.000 0.475 195 Q N 0.459 120.305 119.800 0.077 0.000 2.084 195 Q HA -0.172 4.167 4.340 -0.002 0.000 0.202 195 Q C 2.181 178.226 176.000 0.075 0.000 0.978 195 Q CA 1.467 57.270 55.803 -0.001 0.000 0.844 195 Q CB -0.604 27.999 28.738 -0.226 0.000 0.898 195 Q HN 0.474 nan 8.270 nan 0.000 0.426 196 E N 0.380 120.675 120.200 0.157 0.000 2.118 196 E HA -0.207 4.142 4.350 -0.002 0.000 0.195 196 E C 2.003 178.706 176.600 0.171 0.000 0.992 196 E CA 0.886 57.445 56.400 0.265 0.000 0.804 196 E CB -0.175 29.771 29.700 0.410 0.000 0.741 196 E HN 0.298 nan 8.360 nan 0.000 0.458 197 R N 0.674 121.208 120.500 0.056 0.000 2.075 197 R HA -0.057 4.282 4.340 -0.002 0.000 0.232 197 R C 2.303 178.614 176.300 0.019 0.000 1.126 197 R CA 1.289 57.384 56.100 -0.009 0.000 0.963 197 R CB -0.187 30.005 30.300 -0.180 0.000 0.858 197 R HN 0.117 nan 8.270 nan 0.000 0.435 198 A N 1.576 124.355 122.820 -0.069 0.000 1.865 198 A HA -0.230 4.089 4.320 -0.002 0.000 0.217 198 A C 1.684 179.157 177.584 -0.185 0.000 1.191 198 A CA 2.043 53.981 52.037 -0.166 0.000 0.623 198 A CB -0.813 18.050 19.000 -0.229 0.000 0.826 198 A HN 0.461 nan 8.150 nan 0.000 0.444 199 D N -1.036 119.328 120.400 -0.060 0.000 2.149 199 D HA -0.193 4.446 4.640 -0.002 0.000 0.194 199 D C 1.578 177.939 176.300 0.102 0.000 1.001 199 D CA 1.642 55.652 54.000 0.017 0.000 0.849 199 D CB -0.516 40.416 40.800 0.221 0.000 0.939 199 D HN 0.545 nan 8.370 nan 0.000 0.449 200 F N 0.913 120.866 119.950 0.006 0.000 2.293 200 F HA -0.029 4.497 4.527 -0.002 0.000 0.300 200 F C 2.035 177.811 175.800 -0.039 0.000 1.086 200 F CA 0.752 58.749 58.000 -0.004 0.000 1.375 200 F CB -0.055 38.918 39.000 -0.044 0.000 1.045 200 F HN -0.128 nan 8.300 nan 0.000 0.516 201 I N -1.021 119.464 120.570 -0.143 0.000 2.400 201 I HA -0.201 3.968 4.170 -0.002 0.000 0.248 201 I C 2.410 178.411 176.117 -0.193 0.000 1.109 201 I CA 0.960 62.142 61.300 -0.197 0.000 1.425 201 I CB -0.566 37.444 38.000 0.017 0.000 1.094 201 I HN -0.019 nan 8.210 nan 0.000 0.425 202 S N -0.202 115.381 115.700 -0.195 0.000 2.348 202 S HA -0.187 4.282 4.470 -0.002 0.000 0.221 202 S C 2.013 176.461 174.600 -0.253 0.000 1.033 202 S CA 1.174 59.235 58.200 -0.231 0.000 1.010 202 S CB -0.428 62.557 63.200 -0.357 0.000 0.891 202 S HN 0.421 nan 8.310 nan 0.000 0.442 203 H N 0.843 119.807 119.070 -0.178 0.000 2.326 203 H HA 0.015 4.570 4.556 -0.001 0.000 0.301 203 H C 2.615 177.783 175.328 -0.268 0.000 1.081 203 H CA 1.283 57.209 56.048 -0.203 0.000 1.334 203 H CB -1.044 28.605 29.762 -0.190 0.000 1.385 203 H HN 0.466 nan 8.280 nan 0.000 0.504 204 G N 1.541 110.173 108.800 -0.281 0.000 2.476 204 G HA2 -0.315 3.644 3.960 -0.002 0.000 0.218 204 G HA3 -0.315 3.644 3.960 -0.002 0.000 0.218 204 G C 1.750 176.506 174.900 -0.241 0.000 1.164 204 G CA 0.938 45.803 45.100 -0.392 0.000 0.768 204 G HN 0.354 nan 8.290 nan 0.000 0.560 205 N N 0.492 119.073 118.700 -0.199 0.000 2.106 205 N HA -0.112 4.627 4.740 -0.002 0.000 0.188 205 N C 2.680 178.137 175.510 -0.089 0.000 1.029 205 N CA 2.000 54.973 53.050 -0.129 0.000 0.848 205 N CB -1.004 37.422 38.487 -0.101 0.000 1.007 205 N HN 0.473 nan 8.380 nan 0.000 0.423 206 T N -1.077 113.414 114.554 -0.106 0.000 2.822 206 T HA -0.053 4.296 4.350 -0.002 0.000 0.270 206 T C 1.928 176.644 174.700 0.028 0.000 1.064 206 T CA 1.351 63.407 62.100 -0.074 0.000 1.131 206 T CB -0.329 68.428 68.868 -0.185 0.000 0.858 206 T HN 0.192 nan 8.240 nan 0.000 0.483 207 A N 2.428 125.213 122.820 -0.059 0.000 1.840 207 A HA 0.024 4.343 4.320 -0.002 0.000 0.214 207 A C 2.627 180.166 177.584 -0.075 0.000 1.198 207 A CA 1.232 53.218 52.037 -0.085 0.000 0.608 207 A CB -0.581 18.332 19.000 -0.145 0.000 0.839 207 A HN 0.535 nan 8.150 nan 0.000 0.443 208 R N -0.529 119.919 120.500 -0.088 0.000 2.081 208 R HA -0.141 4.198 4.340 -0.002 0.000 0.235 208 R C 2.436 178.682 176.300 -0.089 0.000 1.131 208 R CA 1.602 57.649 56.100 -0.089 0.000 0.960 208 R CB -0.380 29.865 30.300 -0.092 0.000 0.856 208 R HN 0.655 nan 8.270 nan 0.000 0.436 209 Q N 0.203 119.970 119.800 -0.056 0.000 2.119 209 Q HA -0.053 4.286 4.340 -0.002 0.000 0.201 209 Q C 2.240 178.159 176.000 -0.135 0.000 0.972 209 Q CA 1.233 56.984 55.803 -0.087 0.000 0.847 209 Q CB -0.076 28.695 28.738 0.056 0.000 0.903 209 Q HN 0.374 nan 8.270 nan 0.000 0.433 210 A N 1.473 124.306 122.820 0.021 0.000 1.986 210 A HA -0.269 4.050 4.320 -0.002 0.000 0.220 210 A C 1.963 179.468 177.584 -0.131 0.000 1.171 210 A CA 1.772 53.761 52.037 -0.079 0.000 0.640 210 A CB -0.418 18.568 19.000 -0.023 0.000 0.811 210 A HN 0.237 nan 8.150 nan 0.000 0.451 211 K N -0.091 120.238 120.400 -0.119 0.000 2.025 211 K HA -0.180 4.139 4.320 -0.002 0.000 0.207 211 K C 1.937 178.457 176.600 -0.132 0.000 1.049 211 K CA 1.501 57.722 56.287 -0.109 0.000 0.933 211 K CB -0.173 32.272 32.500 -0.092 0.000 0.714 211 K HN 0.612 nan 8.250 nan 0.000 0.438 212 E N 0.542 120.620 120.200 -0.203 0.000 2.013 212 E HA -0.245 4.104 4.350 -0.002 0.000 0.202 212 E C 1.858 178.347 176.600 -0.185 0.000 1.018 212 E CA 1.360 57.623 56.400 -0.228 0.000 0.834 212 E CB -0.942 28.551 29.700 -0.345 0.000 0.770 212 E HN 0.524 nan 8.360 nan 0.000 0.459 213 H N 0.304 119.300 119.070 -0.123 0.000 2.545 213 H HA -0.085 4.470 4.556 -0.002 0.000 0.294 213 H C 1.429 176.688 175.328 -0.115 0.000 1.083 213 H CA 1.340 57.300 56.048 -0.147 0.000 1.204 213 H CB -0.469 29.126 29.762 -0.278 0.000 1.350 213 H HN 0.599 nan 8.280 nan 0.000 0.582 214 G N 0.494 109.285 108.800 -0.016 0.000 2.131 214 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.223 214 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.223 214 G C -0.161 174.724 174.900 -0.026 0.000 0.990 214 G CA 0.190 45.277 45.100 -0.021 0.000 0.671 214 G HN 0.454 nan 8.290 nan 0.000 0.521 215 D N 0.961 121.333 120.400 -0.048 0.000 2.479 215 D HA 0.368 5.007 4.640 -0.002 0.000 0.247 215 D C 2.193 178.458 176.300 -0.059 0.000 1.119 215 D CA -0.176 53.797 54.000 -0.046 0.000 0.922 215 D CB -0.153 40.614 40.800 -0.054 0.000 1.014 215 D HN 0.468 nan 8.370 nan 0.000 0.510 216 I N 0.546 121.091 120.570 -0.042 0.000 2.113 216 I HA -0.327 3.842 4.170 -0.002 0.000 0.242 216 I C 1.743 177.831 176.117 -0.047 0.000 1.064 216 I CA 1.082 62.356 61.300 -0.043 0.000 1.320 216 I CB -0.196 37.789 38.000 -0.025 0.000 1.028 216 I HN 0.038 nan 8.210 nan 0.000 0.406 217 K N 0.447 120.833 120.400 -0.022 0.000 2.063 217 K HA -0.179 4.140 4.320 -0.002 0.000 0.208 217 K C 2.210 178.760 176.600 -0.083 0.000 1.048 217 K CA 1.762 58.046 56.287 -0.006 0.000 0.928 217 K CB -0.415 32.113 32.500 0.046 0.000 0.713 217 K HN 0.291 nan 8.250 nan 0.000 0.442 218 L N 1.056 122.197 121.223 -0.137 0.000 2.127 218 L HA -0.149 4.190 4.340 -0.002 0.000 0.211 218 L C 2.119 178.852 176.870 -0.229 0.000 1.089 218 L CA 1.737 56.415 54.840 -0.270 0.000 0.757 218 L CB -0.691 41.191 42.059 -0.294 0.000 0.899 218 L HN 0.129 nan 8.230 nan 0.000 0.434 219 A N -1.322 121.401 122.820 -0.161 0.000 1.898 219 A HA -0.234 4.085 4.320 -0.002 0.000 0.216 219 A C 2.191 179.657 177.584 -0.197 0.000 1.181 219 A CA 1.594 53.542 52.037 -0.149 0.000 0.620 219 A CB -0.515 18.419 19.000 -0.110 0.000 0.819 219 A HN 0.608 nan 8.150 nan 0.000 0.442 220 Q N -0.533 119.156 119.800 -0.185 0.000 2.170 220 Q HA -0.107 4.231 4.340 -0.002 0.000 0.203 220 Q C 1.989 177.675 176.000 -0.524 0.000 0.976 220 Q CA 1.410 57.072 55.803 -0.235 0.000 0.858 220 Q CB -0.299 28.401 28.738 -0.064 0.000 0.907 220 Q HN 0.743 nan 8.270 nan 0.000 0.433 221 I N -0.322 119.925 120.570 -0.538 0.000 2.163 221 I HA -0.325 3.844 4.170 -0.002 0.000 0.240 221 I C 2.270 178.003 176.117 -0.640 0.000 1.081 221 I CA 0.803 61.647 61.300 -0.761 0.000 1.353 221 I CB -0.268 37.434 38.000 -0.497 0.000 1.054 221 I HN 0.335 nan 8.210 nan 0.000 0.407 222 C N 0.767 119.815 119.300 -0.419 0.000 2.446 222 C HA -0.059 4.400 4.460 -0.002 0.000 0.277 222 C C 2.982 177.758 174.990 -0.355 0.000 1.275 222 C CA 0.876 59.696 59.018 -0.331 0.000 1.727 222 C CB -1.700 25.938 27.740 -0.172 0.000 2.010 222 C HN 0.670 nan 8.230 nan 0.000 0.486 223 G N 0.366 108.973 108.800 -0.323 0.000 2.469 223 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.219 223 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.219 223 G C 1.669 176.370 174.900 -0.331 0.000 1.150 223 G CA 1.901 46.834 45.100 -0.279 0.000 0.763 223 G HN 0.521 nan 8.290 nan 0.000 0.561 224 T N 1.099 115.335 114.554 -0.531 0.000 2.857 224 T HA 0.052 4.401 4.350 -0.002 0.000 0.266 224 T C 2.393 176.747 174.700 -0.576 0.000 1.048 224 T CA 0.699 62.407 62.100 -0.654 0.000 1.139 224 T CB -0.086 68.054 68.868 -1.212 0.000 0.874 224 T HN 0.266 nan 8.240 nan 0.000 0.455 225 I N 1.478 121.646 120.570 -0.669 0.000 2.226 225 I HA -0.167 4.002 4.170 -0.002 0.000 0.245 225 I C 2.958 178.824 176.117 -0.418 0.000 1.100 225 I CA 1.087 61.974 61.300 -0.688 0.000 1.374 225 I CB -0.564 36.851 38.000 -0.975 0.000 1.057 225 I HN 0.192 nan 8.210 nan 0.000 0.413 226 A N 0.976 123.630 122.820 -0.277 0.000 1.902 226 A HA -0.159 4.160 4.320 -0.002 0.000 0.217 226 A C 2.578 180.251 177.584 0.149 0.000 1.181 226 A CA 1.891 53.904 52.037 -0.040 0.000 0.623 226 A CB -0.753 18.146 19.000 -0.168 0.000 0.818 226 A HN 0.436 nan 8.150 nan 0.000 0.443 227 A N 0.184 123.029 122.820 0.042 0.000 1.877 227 A HA -0.192 4.127 4.320 -0.002 0.000 0.216 227 A C 1.737 179.347 177.584 0.044 0.000 1.186 227 A CA 1.982 54.067 52.037 0.079 0.000 0.620 227 A CB -0.756 18.267 19.000 0.039 0.000 0.822 227 A HN 0.444 nan 8.150 nan 0.000 0.443 228 D N -0.023 120.403 120.400 0.043 0.000 2.149 228 D HA -0.156 4.483 4.640 -0.002 0.000 0.194 228 D C 1.902 177.971 176.300 -0.386 0.000 1.001 228 D CA 1.493 55.462 54.000 -0.053 0.000 0.849 228 D CB -0.197 40.741 40.800 0.230 0.000 0.939 228 D HN 0.446 nan 8.370 nan 0.000 0.449 229 E N 0.322 120.471 120.200 -0.085 0.000 2.072 229 E HA -0.144 4.205 4.350 -0.002 0.000 0.191 229 E C 1.969 178.592 176.600 0.038 0.000 0.985 229 E CA 0.721 57.159 56.400 0.064 0.000 0.801 229 E CB -0.234 29.638 29.700 0.286 0.000 0.750 229 E HN 0.134 nan 8.360 nan 0.000 0.452 230 K N 1.552 121.931 120.400 -0.034 0.000 2.032 230 K HA -0.089 4.230 4.320 -0.002 0.000 0.209 230 K C 2.092 178.612 176.600 -0.132 0.000 1.048 230 K CA 1.363 57.497 56.287 -0.255 0.000 0.927 230 K CB -0.202 32.061 32.500 -0.394 0.000 0.712 230 K HN -0.030 nan 8.250 nan 0.000 0.441 231 R N -0.892 119.566 120.500 -0.070 0.000 2.103 231 R HA -0.163 4.176 4.340 -0.002 0.000 0.242 231 R C 2.393 178.789 176.300 0.160 0.000 1.142 231 R CA 2.100 58.213 56.100 0.022 0.000 0.960 231 R CB -0.598 29.760 30.300 0.096 0.000 0.858 231 R HN 0.566 nan 8.270 nan 0.000 0.439 232 H N -0.547 118.653 119.070 0.217 0.000 2.357 232 H HA -0.083 4.472 4.556 -0.002 0.000 0.301 232 H C 2.172 177.606 175.328 0.177 0.000 1.082 232 H CA 0.844 57.090 56.048 0.329 0.000 1.342 232 H CB 0.082 30.191 29.762 0.579 0.000 1.389 232 H HN 0.319 nan 8.280 nan 0.000 0.511 233 E N 0.774 121.141 120.200 0.278 0.000 2.038 233 E HA -0.187 4.162 4.350 -0.002 0.000 0.195 233 E C 1.900 178.536 176.600 0.061 0.000 1.000 233 E CA 1.798 58.306 56.400 0.180 0.000 0.803 233 E CB 0.047 29.762 29.700 0.025 0.000 0.750 233 E HN 0.347 nan 8.360 nan 0.000 0.448 234 T N 0.889 115.394 114.554 -0.081 0.000 2.665 234 T HA -0.227 4.122 4.350 -0.002 0.000 0.268 234 T C 1.851 176.369 174.700 -0.303 0.000 1.035 234 T CA 1.781 63.745 62.100 -0.225 0.000 1.151 234 T CB -0.432 68.203 68.868 -0.388 0.000 0.862 234 T HN 0.384 nan 8.240 nan 0.000 0.438 235 A N 0.545 123.149 122.820 -0.360 0.000 1.858 235 A HA -0.101 4.218 4.320 -0.002 0.000 0.216 235 A C 2.090 179.488 177.584 -0.311 0.000 1.190 235 A CA 1.575 53.395 52.037 -0.362 0.000 0.617 235 A CB -1.102 17.640 19.000 -0.430 0.000 0.827 235 A HN 0.544 nan 8.150 nan 0.000 0.443 236 Y N 1.307 121.547 120.300 -0.101 0.000 2.274 236 Y HA -0.171 4.378 4.550 -0.002 0.000 0.290 236 Y C 3.096 179.067 175.900 0.117 0.000 1.145 236 Y CA 1.490 59.558 58.100 -0.054 0.000 1.203 236 Y CB -1.292 37.222 38.460 0.091 0.000 0.984 236 Y HN 0.541 nan 8.280 nan 0.000 0.533 237 T N -2.331 112.416 114.554 0.320 0.000 2.821 237 T HA -0.120 4.229 4.350 -0.002 0.000 0.267 237 T C 1.741 176.700 174.700 0.432 0.000 1.046 237 T CA 0.942 63.317 62.100 0.458 0.000 1.139 237 T CB -0.110 68.883 68.868 0.208 0.000 0.871 237 T HN 0.133 nan 8.240 nan 0.000 0.454 238 K N 1.177 121.720 120.400 0.238 0.000 2.211 238 K HA 0.130 4.449 4.320 -0.002 0.000 0.203 238 K C 2.247 179.069 176.600 0.370 0.000 1.050 238 K CA 0.828 57.283 56.287 0.279 0.000 0.945 238 K CB -0.441 32.181 32.500 0.203 0.000 0.732 238 K HN 0.489 nan 8.250 nan 0.000 0.451 239 I N 0.637 121.361 120.570 0.258 0.000 2.233 239 I HA -0.217 3.952 4.170 -0.002 0.000 0.243 239 I C 2.306 178.430 176.117 0.012 0.000 1.093 239 I CA 0.796 62.200 61.300 0.173 0.000 1.380 239 I CB -0.391 37.578 38.000 -0.052 0.000 1.067 239 I HN -0.180 nan 8.210 nan 0.000 0.413 240 V N 0.867 120.782 119.914 0.001 0.000 2.343 240 V HA -0.280 3.839 4.120 -0.002 0.000 0.247 240 V C 2.535 178.453 176.094 -0.294 0.000 1.051 240 V CA 1.974 64.064 62.300 -0.348 0.000 1.036 240 V CB -0.741 30.616 31.823 -0.778 0.000 0.654 240 V HN 0.491 nan 8.190 nan 0.000 0.451 241 E N 0.633 120.881 120.200 0.081 0.000 2.070 241 E HA -0.362 3.987 4.350 -0.002 0.000 0.197 241 E C 2.243 178.912 176.600 0.115 0.000 1.004 241 E CA 2.100 58.659 56.400 0.264 0.000 0.805 241 E CB -0.080 29.843 29.700 0.371 0.000 0.744 241 E HN 0.446 nan 8.360 nan 0.000 0.451 242 K N 0.656 121.064 120.400 0.014 0.000 2.097 242 K HA -0.091 4.228 4.320 -0.002 0.000 0.206 242 K C 2.188 178.621 176.600 -0.279 0.000 1.049 242 K CA 1.092 57.256 56.287 -0.205 0.000 0.933 242 K CB -0.361 31.790 32.500 -0.581 0.000 0.717 242 K HN 0.201 nan 8.250 nan 0.000 0.442 243 L N -0.669 120.368 121.223 -0.310 0.000 2.156 243 L HA -0.069 4.269 4.340 -0.002 0.000 0.208 243 L C 1.876 178.591 176.870 -0.257 0.000 1.095 243 L CA 0.635 55.240 54.840 -0.391 0.000 0.770 243 L CB -0.301 41.416 42.059 -0.571 0.000 0.914 243 L HN 0.099 nan 8.230 nan 0.000 0.439 244 F N 0.369 120.208 119.950 -0.185 0.000 2.234 244 F HA -0.189 4.337 4.527 -0.002 0.000 0.299 244 F C 2.626 178.385 175.800 -0.069 0.000 1.087 244 F CA 1.457 59.394 58.000 -0.105 0.000 1.340 244 F CB -0.237 38.701 39.000 -0.103 0.000 1.031 244 F HN 0.151 nan 8.300 nan 0.000 0.500 245 E N 0.479 120.736 120.200 0.094 0.000 2.046 245 E HA -0.168 4.181 4.350 -0.002 0.000 0.190 245 E C 2.282 178.866 176.600 -0.026 0.000 0.982 245 E CA 1.347 57.764 56.400 0.028 0.000 0.800 245 E CB -0.194 29.502 29.700 -0.007 0.000 0.756 245 E HN 0.386 nan 8.360 nan 0.000 0.449 246 I N 0.492 121.004 120.570 -0.098 0.000 2.233 246 I HA -0.143 4.026 4.170 -0.002 0.000 0.243 246 I C 0.939 177.021 176.117 -0.059 0.000 1.093 246 I CA 0.968 62.199 61.300 -0.115 0.000 1.380 246 I CB 0.179 38.049 38.000 -0.216 0.000 1.067 246 I HN 0.059 nan 8.210 nan 0.000 0.413 247 D N 0.206 120.585 120.400 -0.035 0.000 2.552 247 D HA 0.140 4.779 4.640 -0.002 0.000 0.285 247 D C -1.774 174.562 176.300 0.061 0.000 1.206 247 D CA -2.027 51.988 54.000 0.025 0.000 0.826 247 D CB 0.704 41.554 40.800 0.083 0.000 1.179 247 D HN -0.047 nan 8.370 nan 0.000 0.508 248 P HA -0.111 nan 4.420 nan 0.000 0.219 248 P C 0.718 178.124 177.300 0.178 0.000 1.146 248 P CA 0.898 64.130 63.100 0.221 0.000 0.808 248 P CB 0.774 32.586 31.700 0.186 0.000 0.779 249 D N -0.010 120.444 120.400 0.090 0.000 2.077 249 D HA -0.075 4.564 4.640 -0.002 0.000 0.196 249 D C 2.446 178.751 176.300 0.008 0.000 0.986 249 D CA 1.783 55.815 54.000 0.054 0.000 0.829 249 D CB -0.974 39.839 40.800 0.020 0.000 0.983 249 D HN 0.075 nan 8.370 nan 0.000 0.453 250 G N -0.654 108.118 108.800 -0.046 0.000 2.422 250 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.218 250 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.218 250 G C 1.639 176.432 174.900 -0.178 0.000 1.146 250 G CA 1.498 46.477 45.100 -0.203 0.000 0.769 250 G HN 0.234 nan 8.290 nan 0.000 0.547 251 T N 1.026 115.566 114.554 -0.023 0.000 2.674 251 T HA -0.121 4.228 4.350 -0.002 0.000 0.265 251 T C 2.510 177.097 174.700 -0.188 0.000 1.039 251 T CA 1.241 63.208 62.100 -0.221 0.000 1.150 251 T CB -0.482 67.889 68.868 -0.830 0.000 0.864 251 T HN 0.033 nan 8.240 nan 0.000 0.427 252 V N 1.628 121.616 119.914 0.122 0.000 2.380 252 V HA -0.172 3.947 4.120 -0.002 0.000 0.251 252 V C 2.490 178.723 176.094 0.232 0.000 1.063 252 V CA 1.576 64.115 62.300 0.399 0.000 1.055 252 V CB -0.708 31.328 31.823 0.354 0.000 0.657 252 V HN 0.433 nan 8.190 nan 0.000 0.455 253 L N -0.479 120.803 121.223 0.098 0.000 2.109 253 L HA -0.078 4.261 4.340 -0.002 0.000 0.207 253 L C 2.692 179.589 176.870 0.045 0.000 1.086 253 L CA 1.316 56.183 54.840 0.045 0.000 0.760 253 L CB -0.722 41.321 42.059 -0.026 0.000 0.910 253 L HN 0.360 nan 8.230 nan 0.000 0.437 254 A N -0.122 122.709 122.820 0.019 0.000 1.902 254 A HA -0.256 4.063 4.320 -0.002 0.000 0.217 254 A C 2.183 179.873 177.584 0.177 0.000 1.181 254 A CA 1.308 53.367 52.037 0.037 0.000 0.623 254 A CB -0.730 18.279 19.000 0.015 0.000 0.818 254 A HN 0.371 nan 8.150 nan 0.000 0.443 255 F N 1.199 121.170 119.950 0.035 0.000 2.102 255 F HA -0.100 4.426 4.527 -0.002 0.000 0.298 255 F C 2.567 178.473 175.800 0.177 0.000 1.105 255 F CA 0.884 58.963 58.000 0.132 0.000 1.239 255 F CB -1.040 38.105 39.000 0.241 0.000 0.991 255 F HN 0.269 nan 8.300 nan 0.000 0.474 256 A N -0.308 122.645 122.820 0.222 0.000 1.933 256 A HA -0.220 4.098 4.320 -0.002 0.000 0.218 256 A C 1.987 179.666 177.584 0.159 0.000 1.175 256 A CA 1.836 53.977 52.037 0.174 0.000 0.628 256 A CB -1.148 17.953 19.000 0.168 0.000 0.814 256 A HN 0.440 nan 8.150 nan 0.000 0.444 257 D N -0.900 119.563 120.400 0.104 0.000 2.097 257 D HA -0.173 4.466 4.640 -0.002 0.000 0.195 257 D C 1.925 178.267 176.300 0.069 0.000 0.989 257 D CA 1.542 55.569 54.000 0.045 0.000 0.827 257 D CB -0.152 40.654 40.800 0.010 0.000 0.966 257 D HN 0.217 nan 8.370 nan 0.000 0.456 258 M N -0.334 119.342 119.600 0.128 0.000 2.117 258 M HA -0.084 4.395 4.480 -0.002 0.000 0.262 258 M C 2.295 178.675 176.300 0.134 0.000 1.065 258 M CA 1.196 56.575 55.300 0.131 0.000 1.114 258 M CB -0.892 31.835 32.600 0.210 0.000 1.361 258 M HN 0.263 nan 8.290 nan 0.000 0.408 259 M N -1.084 118.628 119.600 0.187 0.000 2.156 259 M HA -0.176 4.303 4.480 -0.002 0.000 0.264 259 M C 2.264 178.693 176.300 0.215 0.000 1.067 259 M CA 1.366 56.777 55.300 0.185 0.000 1.131 259 M CB -0.306 32.379 32.600 0.142 0.000 1.368 259 M HN 0.208 nan 8.290 nan 0.000 0.416 260 R N 0.282 120.929 120.500 0.245 0.000 2.083 260 R HA -0.166 4.173 4.340 -0.002 0.000 0.237 260 R C 2.089 178.423 176.300 0.057 0.000 1.137 260 R CA 1.458 57.646 56.100 0.148 0.000 0.951 260 R CB -0.365 29.925 30.300 -0.017 0.000 0.851 260 R HN 0.374 nan 8.270 nan 0.000 0.434 261 K N 0.792 121.198 120.400 0.011 0.000 2.152 261 K HA -0.088 4.231 4.320 -0.002 0.000 0.206 261 K C -0.054 176.514 176.600 -0.054 0.000 1.048 261 K CA 0.848 57.093 56.287 -0.070 0.000 0.933 261 K CB -0.071 32.370 32.500 -0.098 0.000 0.721 261 K HN 0.119 nan 8.250 nan 0.000 0.447 262 K N -0.063 120.353 120.400 0.026 0.000 6.750 262 K HA -0.118 4.201 4.320 -0.002 0.000 0.600 262 K C -0.793 175.833 176.600 0.044 0.000 2.563 262 K CA 0.092 56.413 56.287 0.057 0.000 2.004 262 K CB -0.349 32.155 32.500 0.007 0.000 2.501 262 K HN 0.013 nan 8.250 nan 0.000 0.183 263 I N 3.404 124.028 120.570 0.091 0.000 2.347 263 I HA 0.013 4.182 4.170 -0.002 0.000 0.294 263 I C 1.012 177.203 176.117 0.124 0.000 1.090 263 I CA 0.234 61.576 61.300 0.070 0.000 1.314 263 I CB 0.041 37.876 38.000 -0.275 0.000 1.423 263 I HN 0.556 nan 8.210 nan 0.000 0.503 264 S N 7.497 123.235 115.700 0.063 0.000 2.565 264 S HA 0.535 5.004 4.470 -0.002 0.000 0.274 264 S C 0.157 174.764 174.600 0.011 0.000 1.309 264 S CA -0.969 57.172 58.200 -0.098 0.000 1.043 264 S CB 1.583 64.490 63.200 -0.490 0.000 0.939 264 S HN 0.376 nan 8.310 nan 0.000 0.504 265 M N 2.262 121.852 119.600 -0.016 0.000 2.242 265 M HA 0.267 4.746 4.480 -0.002 0.000 0.344 265 M C -1.801 174.550 176.300 0.085 0.000 1.140 265 M CA -2.672 52.694 55.300 0.110 0.000 1.160 265 M CB -0.475 32.291 32.600 0.276 0.000 1.491 265 M HN 0.348 nan 8.290 nan 0.000 0.459 266 P HA -0.092 nan 4.420 nan 0.000 0.217 266 P C 0.313 177.786 177.300 0.287 0.000 1.148 266 P CA 1.490 64.728 63.100 0.229 0.000 0.828 266 P CB 0.239 31.949 31.700 0.017 0.000 0.783 267 A N -0.367 122.581 122.820 0.212 0.000 2.842 267 A HA 0.092 4.411 4.320 -0.002 0.000 0.298 267 A C 1.315 178.886 177.584 -0.022 0.000 1.293 267 A CA -0.299 51.857 52.037 0.197 0.000 0.959 267 A CB -1.237 17.928 19.000 0.276 0.000 1.119 267 A HN 0.280 nan 8.150 nan 0.000 0.564 268 H N -0.704 118.127 119.070 -0.399 0.000 2.529 268 H HA 0.088 4.642 4.556 -0.002 0.000 0.277 268 H C 0.841 176.054 175.328 -0.192 0.000 0.999 268 H CA 0.718 56.290 56.048 -0.793 0.000 1.256 268 H CB -0.334 28.985 29.762 -0.738 0.000 1.402 268 H HN 0.481 nan 8.280 nan 0.000 0.566 269 L N 0.632 121.638 121.223 -0.362 0.000 2.627 269 L HA 0.169 4.508 4.340 -0.002 0.000 0.232 269 L C 0.920 177.813 176.870 0.039 0.000 1.150 269 L CA -0.277 54.431 54.840 -0.220 0.000 0.917 269 L CB -0.387 41.527 42.059 -0.243 0.000 1.104 269 L HN 0.108 nan 8.230 nan 0.000 0.445 270 M N 0.817 120.515 119.600 0.164 0.000 2.243 270 M HA -0.156 4.323 4.480 -0.002 0.000 0.365 270 M C -0.884 175.603 176.300 0.312 0.000 1.327 270 M CA 1.212 56.689 55.300 0.295 0.000 0.918 270 M CB 0.066 32.929 32.600 0.438 0.000 1.894 270 M HN 0.041 nan 8.290 nan 0.000 0.473 271 Y N 3.835 124.197 120.300 0.104 0.000 2.436 271 Y HA 0.217 4.766 4.550 -0.002 0.000 0.327 271 Y C -0.637 175.237 175.900 -0.043 0.000 1.138 271 Y CA -1.461 56.596 58.100 -0.071 0.000 1.042 271 Y CB 1.088 39.364 38.460 -0.305 0.000 1.302 271 Y HN 0.758 nan 8.280 nan 0.000 0.439 272 D N 1.921 121.981 120.400 -0.567 0.000 2.431 272 D HA 0.282 4.921 4.640 -0.002 0.000 0.213 272 D C 1.462 177.420 176.300 -0.569 0.000 1.130 272 D CA 0.450 54.260 54.000 -0.317 0.000 0.834 272 D CB 0.435 41.154 40.800 -0.135 0.000 0.985 272 D HN 1.063 nan 8.370 nan 0.000 0.504 273 G N 0.945 108.823 108.800 -1.536 0.000 2.176 273 G HA2 -0.352 3.607 3.960 -0.002 0.000 0.253 273 G HA3 -0.352 3.607 3.960 -0.002 0.000 0.253 273 G C 1.237 175.979 174.900 -0.263 0.000 0.979 273 G CA 0.450 45.036 45.100 -0.857 0.000 0.641 273 G HN 0.434 nan 8.290 nan 0.000 0.530 274 R N -0.695 119.605 120.500 -0.333 0.000 2.428 274 R HA 0.177 4.516 4.340 -0.002 0.000 0.193 274 R C -0.300 175.975 176.300 -0.042 0.000 0.852 274 R CA 0.169 56.222 56.100 -0.079 0.000 1.055 274 R CB 0.266 30.512 30.300 -0.089 0.000 1.343 274 R HN 0.324 nan 8.270 nan 0.000 0.655 275 D N 1.610 121.949 120.400 -0.101 0.000 2.280 275 D HA 0.103 4.742 4.640 -0.002 0.000 0.236 275 D C -0.146 176.245 176.300 0.152 0.000 1.082 275 D CA -0.155 53.842 54.000 -0.004 0.000 0.834 275 D CB 1.452 42.197 40.800 -0.092 0.000 1.100 275 D HN -0.097 nan 8.370 nan 0.000 0.486 276 D N 2.677 123.165 120.400 0.148 0.000 2.355 276 D HA -0.021 4.618 4.640 -0.002 0.000 0.218 276 D C -0.048 176.272 176.300 0.033 0.000 1.004 276 D CA 0.478 54.550 54.000 0.122 0.000 0.880 276 D CB 0.122 40.953 40.800 0.051 0.000 0.911 276 D HN 0.402 nan 8.370 nan 0.000 0.528 277 N N 0.207 118.884 118.700 -0.039 0.000 2.599 277 N HA 0.075 4.814 4.740 -0.002 0.000 0.309 277 N C 0.879 176.212 175.510 -0.295 0.000 1.743 277 N CA -0.132 52.783 53.050 -0.224 0.000 0.918 277 N CB 0.950 39.161 38.487 -0.459 0.000 1.339 277 N HN -0.126 nan 8.380 nan 0.000 0.493 278 L N 0.102 121.329 121.223 0.007 0.000 2.046 278 L HA 0.029 4.368 4.340 -0.002 0.000 0.208 278 L C 1.636 178.658 176.870 0.254 0.000 1.077 278 L CA 1.727 56.623 54.840 0.093 0.000 0.747 278 L CB -0.634 41.493 42.059 0.114 0.000 0.896 278 L HN 0.317 nan 8.230 nan 0.000 0.432 279 F N 0.559 120.625 119.950 0.194 0.000 2.102 279 F HA -0.218 4.308 4.527 -0.002 0.000 0.298 279 F C 2.246 178.212 175.800 0.277 0.000 1.105 279 F CA 1.945 60.146 58.000 0.334 0.000 1.239 279 F CB -0.473 38.707 39.000 0.300 0.000 0.991 279 F HN 0.191 nan 8.300 nan 0.000 0.474 280 D N -0.506 119.912 120.400 0.029 0.000 2.133 280 D HA -0.226 4.413 4.640 -0.002 0.000 0.195 280 D C 2.088 178.343 176.300 -0.075 0.000 0.997 280 D CA 2.100 56.035 54.000 -0.109 0.000 0.840 280 D CB -0.726 40.006 40.800 -0.113 0.000 0.947 280 D HN 0.533 nan 8.370 nan 0.000 0.452 281 H N -0.948 118.158 119.070 0.061 0.000 2.326 281 H HA -0.084 4.471 4.556 -0.002 0.000 0.301 281 H C 1.956 177.457 175.328 0.287 0.000 1.081 281 H CA 0.963 57.086 56.048 0.124 0.000 1.334 281 H CB -0.210 29.540 29.762 -0.021 0.000 1.385 281 H HN 0.099 nan 8.280 nan 0.000 0.504 282 F N 2.029 122.171 119.950 0.321 0.000 2.065 282 F HA -0.275 4.251 4.527 -0.002 0.000 0.298 282 F C 2.280 178.112 175.800 0.054 0.000 1.112 282 F CA 1.716 59.874 58.000 0.263 0.000 1.212 282 F CB -0.705 38.512 39.000 0.362 0.000 0.975 282 F HN -0.050 nan 8.300 nan 0.000 0.476 283 S N 0.979 116.354 115.700 -0.542 0.000 2.370 283 S HA -0.196 4.273 4.470 -0.002 0.000 0.226 283 S C 2.373 176.781 174.600 -0.320 0.000 1.033 283 S CA 1.196 59.017 58.200 -0.631 0.000 1.011 283 S CB -1.120 61.701 63.200 -0.631 0.000 0.852 283 S HN 0.631 nan 8.310 nan 0.000 0.457 284 A N 1.600 124.333 122.820 -0.146 0.000 1.865 284 A HA -0.086 4.233 4.320 -0.002 0.000 0.217 284 A C 2.389 179.941 177.584 -0.053 0.000 1.191 284 A CA 1.858 53.865 52.037 -0.049 0.000 0.623 284 A CB -1.179 17.854 19.000 0.055 0.000 0.826 284 A HN 0.344 nan 8.150 nan 0.000 0.444 285 V N 0.116 120.014 119.914 -0.027 0.000 2.282 285 V HA -0.328 3.791 4.120 -0.002 0.000 0.249 285 V C 3.035 179.056 176.094 -0.121 0.000 1.057 285 V CA 2.248 64.517 62.300 -0.051 0.000 1.032 285 V CB -1.635 30.156 31.823 -0.053 0.000 0.645 285 V HN 0.646 nan 8.190 nan 0.000 0.447 286 A N -0.220 122.451 122.820 -0.249 0.000 1.883 286 A HA -0.359 3.960 4.320 -0.002 0.000 0.217 286 A C 2.240 179.739 177.584 -0.142 0.000 1.186 286 A CA 2.570 54.459 52.037 -0.246 0.000 0.624 286 A CB -0.669 18.084 19.000 -0.411 0.000 0.822 286 A HN 0.609 nan 8.150 nan 0.000 0.444 287 Q N -0.205 119.508 119.800 -0.144 0.000 1.985 287 Q HA -0.232 4.107 4.340 -0.002 0.000 0.207 287 Q C 2.272 178.230 176.000 -0.071 0.000 0.996 287 Q CA 2.466 58.204 55.803 -0.109 0.000 0.851 287 Q CB -0.382 28.292 28.738 -0.106 0.000 0.921 287 Q HN 0.599 nan 8.270 nan 0.000 0.418 288 R N -0.730 119.738 120.500 -0.054 0.000 2.117 288 R HA -0.151 4.188 4.340 -0.002 0.000 0.243 288 R C 1.695 177.985 176.300 -0.018 0.000 1.143 288 R CA 1.457 57.542 56.100 -0.026 0.000 0.968 288 R CB -0.241 30.054 30.300 -0.008 0.000 0.863 288 R HN 0.346 nan 8.270 nan 0.000 0.444 289 L N -0.075 121.133 121.223 -0.024 0.000 2.478 289 L HA 0.154 4.493 4.340 -0.002 0.000 0.223 289 L C 1.172 178.034 176.870 -0.012 0.000 1.140 289 L CA 1.536 56.374 54.840 -0.002 0.000 0.842 289 L CB -0.285 41.773 42.059 -0.001 0.000 0.953 289 L HN 0.516 nan 8.230 nan 0.000 0.452 290 G N -1.291 107.490 108.800 -0.032 0.000 2.198 290 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.257 290 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.257 290 G C 0.977 175.857 174.900 -0.033 0.000 1.042 290 G CA 0.405 45.485 45.100 -0.034 0.000 0.791 290 G HN 0.205 nan 8.290 nan 0.000 0.502 291 V N -1.457 118.433 119.914 -0.040 0.000 2.379 291 V HA 0.292 4.411 4.120 -0.002 0.000 0.243 291 V C 0.737 176.867 176.094 0.060 0.000 1.035 291 V CA 1.934 64.212 62.300 -0.037 0.000 1.035 291 V CB 0.039 31.806 31.823 -0.094 0.000 0.673 291 V HN 0.655 nan 8.190 nan 0.000 0.457 292 Y N 0.788 121.024 120.300 -0.106 0.000 2.323 292 Y HA 0.516 5.065 4.550 -0.002 0.000 0.322 292 Y C -0.227 175.647 175.900 -0.044 0.000 1.133 292 Y CA -1.058 57.004 58.100 -0.063 0.000 1.093 292 Y CB 1.298 39.727 38.460 -0.050 0.000 1.203 292 Y HN 0.149 nan 8.280 nan 0.000 0.427 293 T N 1.166 115.468 114.554 -0.420 0.000 2.942 293 T HA 0.701 5.050 4.350 -0.002 0.000 0.289 293 T C 1.062 175.542 174.700 -0.366 0.000 1.044 293 T CA -0.300 61.613 62.100 -0.312 0.000 1.023 293 T CB 1.733 70.510 68.868 -0.153 0.000 1.123 293 T HN 0.806 nan 8.240 nan 0.000 0.512 294 A N 1.042 123.736 122.820 -0.209 0.000 1.986 294 A HA -0.114 4.205 4.320 -0.002 0.000 0.220 294 A C 2.196 179.757 177.584 -0.039 0.000 1.171 294 A CA 1.691 53.651 52.037 -0.128 0.000 0.640 294 A CB -0.906 18.041 19.000 -0.089 0.000 0.811 294 A HN 0.913 nan 8.150 nan 0.000 0.451 295 K N -0.526 119.843 120.400 -0.053 0.000 2.097 295 K HA -0.121 4.198 4.320 -0.002 0.000 0.205 295 K C 1.420 178.023 176.600 0.004 0.000 1.050 295 K CA 1.233 57.515 56.287 -0.007 0.000 0.938 295 K CB -0.265 32.223 32.500 -0.020 0.000 0.718 295 K HN 0.411 nan 8.250 nan 0.000 0.442 296 D N 0.577 120.937 120.400 -0.067 0.000 2.123 296 D HA -0.196 4.443 4.640 -0.002 0.000 0.196 296 D C 1.771 178.113 176.300 0.069 0.000 0.992 296 D CA 1.126 55.111 54.000 -0.025 0.000 0.833 296 D CB -0.370 40.399 40.800 -0.051 0.000 0.954 296 D HN 0.181 nan 8.370 nan 0.000 0.455 297 Y N 1.629 121.899 120.300 -0.050 0.000 2.151 297 Y HA -0.305 4.244 4.550 -0.002 0.000 0.284 297 Y C 2.281 178.335 175.900 0.256 0.000 1.166 297 Y CA 2.107 60.343 58.100 0.227 0.000 1.163 297 Y CB -0.244 38.329 38.460 0.189 0.000 0.974 297 Y HN -0.033 nan 8.280 nan 0.000 0.511 298 A N -0.141 122.854 122.820 0.291 0.000 1.898 298 A HA -0.159 4.160 4.320 -0.002 0.000 0.216 298 A C 1.819 179.457 177.584 0.091 0.000 1.181 298 A CA 1.874 54.029 52.037 0.196 0.000 0.620 298 A CB -0.844 18.248 19.000 0.153 0.000 0.819 298 A HN 0.524 nan 8.150 nan 0.000 0.442 299 D N 0.067 120.499 120.400 0.053 0.000 2.144 299 D HA -0.112 4.527 4.640 -0.002 0.000 0.199 299 D C 1.715 178.017 176.300 0.003 0.000 0.984 299 D CA 1.058 55.074 54.000 0.028 0.000 0.834 299 D CB -0.282 40.523 40.800 0.009 0.000 0.955 299 D HN 0.529 nan 8.370 nan 0.000 0.465 300 I N -0.066 120.440 120.570 -0.106 0.000 2.179 300 I HA -0.220 3.949 4.170 -0.002 0.000 0.242 300 I C 2.240 178.272 176.117 -0.142 0.000 1.088 300 I CA 0.503 61.632 61.300 -0.284 0.000 1.357 300 I CB -0.140 37.353 38.000 -0.844 0.000 1.051 300 I HN 0.022 nan 8.210 nan 0.000 0.409 301 L N 0.978 122.193 121.223 -0.012 0.000 1.989 301 L HA -0.275 4.064 4.340 -0.002 0.000 0.211 301 L C 2.625 179.603 176.870 0.180 0.000 1.071 301 L CA 2.040 57.017 54.840 0.230 0.000 0.749 301 L CB -0.501 41.699 42.059 0.236 0.000 0.890 301 L HN 0.250 nan 8.230 nan 0.000 0.431 302 E N -1.119 119.147 120.200 0.110 0.000 2.058 302 E HA -0.318 4.031 4.350 -0.002 0.000 0.194 302 E C 2.214 178.850 176.600 0.060 0.000 0.997 302 E CA 1.645 58.092 56.400 0.080 0.000 0.801 302 E CB -0.395 29.344 29.700 0.064 0.000 0.746 302 E HN 0.480 nan 8.360 nan 0.000 0.450 303 F N 1.460 121.363 119.950 -0.078 0.000 2.065 303 F HA -0.231 4.295 4.527 -0.002 0.000 0.298 303 F C 1.939 177.614 175.800 -0.208 0.000 1.112 303 F CA 1.736 59.653 58.000 -0.138 0.000 1.212 303 F CB -0.350 38.545 39.000 -0.174 0.000 0.975 303 F HN 0.019 nan 8.300 nan 0.000 0.476 304 L N -0.587 120.455 121.223 -0.303 0.000 2.083 304 L HA -0.218 4.121 4.340 -0.002 0.000 0.209 304 L C 2.396 179.076 176.870 -0.318 0.000 1.083 304 L CA 0.948 55.384 54.840 -0.674 0.000 0.752 304 L CB -0.880 40.859 42.059 -0.532 0.000 0.899 304 L HN 0.068 nan 8.230 nan 0.000 0.433 305 V N 0.293 120.261 119.914 0.090 0.000 2.332 305 V HA -0.248 3.871 4.120 -0.002 0.000 0.248 305 V C 2.571 178.656 176.094 -0.014 0.000 1.055 305 V CA 2.157 64.579 62.300 0.203 0.000 1.038 305 V CB -1.189 30.723 31.823 0.147 0.000 0.651 305 V HN 0.583 nan 8.190 nan 0.000 0.450 306 G N -0.839 107.866 108.800 -0.159 0.000 2.394 306 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.215 306 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.215 306 G C 1.717 176.421 174.900 -0.328 0.000 1.165 306 G CA 0.395 45.370 45.100 -0.209 0.000 0.784 306 G HN 0.279 nan 8.290 nan 0.000 0.535 307 R N -0.371 119.744 120.500 -0.641 0.000 2.152 307 R HA -0.051 4.288 4.340 -0.002 0.000 0.232 307 R C 1.655 177.723 176.300 -0.387 0.000 1.117 307 R CA 0.861 56.528 56.100 -0.722 0.000 0.981 307 R CB -0.310 29.194 30.300 -1.326 0.000 0.870 307 R HN 0.498 nan 8.270 nan 0.000 0.451 308 W N 0.912 122.070 121.300 -0.236 0.000 3.278 308 W HA 0.193 4.852 4.660 -0.002 0.000 0.308 308 W C 0.399 176.710 176.519 -0.346 0.000 1.253 308 W CA -0.401 56.803 57.345 -0.235 0.000 1.759 308 W CB 0.271 29.599 29.460 -0.221 0.000 1.093 308 W HN -0.025 nan 8.180 nan 0.000 0.648 309 K N -0.128 120.230 120.400 -0.070 0.000 3.071 309 K HA -0.184 4.135 4.320 -0.002 0.000 0.265 309 K C 0.969 177.479 176.600 -0.151 0.000 1.060 309 K CA 0.690 56.918 56.287 -0.099 0.000 0.767 309 K CB -2.165 30.292 32.500 -0.072 0.000 1.241 309 K HN 0.096 nan 8.250 nan 0.000 0.486 310 V N 1.183 121.005 119.914 -0.153 0.000 2.278 310 V HA -0.337 3.782 4.120 -0.002 0.000 0.251 310 V C 2.483 178.544 176.094 -0.055 0.000 1.062 310 V CA 2.581 64.798 62.300 -0.139 0.000 1.038 310 V CB -0.329 31.530 31.823 0.061 0.000 0.646 310 V HN 0.543 nan 8.190 nan 0.000 0.447 311 D N 0.463 120.845 120.400 -0.029 0.000 2.178 311 D HA -0.220 4.419 4.640 -0.002 0.000 0.201 311 D C 1.620 177.909 176.300 -0.018 0.000 0.980 311 D CA 1.095 55.086 54.000 -0.015 0.000 0.842 311 D CB -0.367 40.425 40.800 -0.013 0.000 0.948 311 D HN 0.445 nan 8.370 nan 0.000 0.472 312 K N 0.333 120.714 120.400 -0.031 0.000 2.487 312 K HA 0.152 4.471 4.320 -0.002 0.000 0.192 312 K C 0.822 177.410 176.600 -0.019 0.000 1.027 312 K CA -0.141 56.132 56.287 -0.023 0.000 1.054 312 K CB 0.388 32.873 32.500 -0.026 0.000 0.824 312 K HN 0.248 nan 8.250 nan 0.000 0.510 313 L N 2.195 123.404 121.223 -0.024 0.000 2.416 313 L HA 0.052 4.391 4.340 -0.002 0.000 0.272 313 L C 0.616 177.494 176.870 0.014 0.000 1.161 313 L CA 0.165 55.002 54.840 -0.004 0.000 0.845 313 L CB 0.720 42.781 42.059 0.002 0.000 1.119 313 L HN 0.145 nan 8.230 nan 0.000 0.464 314 T N -1.562 113.005 114.554 0.021 0.000 2.883 314 T HA 0.622 4.971 4.350 -0.002 0.000 0.296 314 T C 0.322 175.038 174.700 0.026 0.000 1.117 314 T CA -0.330 61.783 62.100 0.021 0.000 1.006 314 T CB 1.775 70.651 68.868 0.014 0.000 1.191 314 T HN 0.914 nan 8.240 nan 0.000 0.508 315 G N 0.867 109.680 108.800 0.023 0.000 2.333 315 G HA2 -0.147 3.812 3.960 -0.002 0.000 0.296 315 G HA3 -0.147 3.812 3.960 -0.002 0.000 0.296 315 G C -0.355 174.562 174.900 0.028 0.000 1.059 315 G CA 0.083 45.196 45.100 0.022 0.000 1.050 315 G HN 0.854 nan 8.290 nan 0.000 0.508 316 L N 0.516 121.758 121.223 0.032 0.000 2.334 316 L HA 0.677 5.016 4.340 -0.002 0.000 0.272 316 L C 1.320 178.206 176.870 0.026 0.000 1.020 316 L CA -0.573 54.290 54.840 0.038 0.000 0.812 316 L CB 1.777 43.868 42.059 0.053 0.000 1.264 316 L HN 0.468 nan 8.230 nan 0.000 0.439 317 S N 0.948 116.662 115.700 0.022 0.000 2.584 317 S HA 0.192 4.661 4.470 -0.002 0.000 0.270 317 S C 1.285 175.893 174.600 0.014 0.000 1.346 317 S CA -0.092 58.115 58.200 0.013 0.000 1.018 317 S CB 1.306 64.510 63.200 0.005 0.000 0.899 317 S HN 0.749 nan 8.310 nan 0.000 0.542 318 A N 0.775 123.600 122.820 0.008 0.000 2.054 318 A HA -0.194 4.125 4.320 -0.002 0.000 0.223 318 A C 2.090 179.678 177.584 0.006 0.000 1.169 318 A CA 2.241 54.282 52.037 0.007 0.000 0.655 318 A CB -1.140 17.861 19.000 0.002 0.000 0.812 318 A HN 0.973 nan 8.150 nan 0.000 0.462 319 E N -0.434 119.768 120.200 0.003 0.000 2.028 319 E HA 0.030 4.379 4.350 -0.002 0.000 0.190 319 E C 2.128 178.737 176.600 0.016 0.000 0.984 319 E CA 1.396 57.796 56.400 0.000 0.000 0.800 319 E CB -0.857 28.837 29.700 -0.009 0.000 0.758 319 E HN 0.373 nan 8.360 nan 0.000 0.448 320 G N 0.409 109.225 108.800 0.027 0.000 2.469 320 G HA2 -0.330 3.629 3.960 -0.002 0.000 0.219 320 G HA3 -0.330 3.629 3.960 -0.002 0.000 0.219 320 G C 1.542 176.477 174.900 0.060 0.000 1.150 320 G CA 0.971 46.103 45.100 0.053 0.000 0.763 320 G HN 0.290 nan 8.290 nan 0.000 0.561 321 Q N 0.032 119.858 119.800 0.044 0.000 2.050 321 Q HA -0.077 4.262 4.340 -0.002 0.000 0.202 321 Q C 2.679 178.706 176.000 0.046 0.000 0.980 321 Q CA 1.263 57.091 55.803 0.042 0.000 0.840 321 Q CB -0.165 28.591 28.738 0.030 0.000 0.898 321 Q HN 0.454 nan 8.270 nan 0.000 0.424 322 K N 0.302 120.724 120.400 0.036 0.000 2.057 322 K HA -0.136 4.183 4.320 -0.002 0.000 0.207 322 K C 2.108 178.748 176.600 0.067 0.000 1.049 322 K CA 1.119 57.428 56.287 0.037 0.000 0.931 322 K CB -0.168 32.336 32.500 0.006 0.000 0.714 322 K HN 0.127 nan 8.250 nan 0.000 0.440 323 A N 1.678 124.537 122.820 0.065 0.000 1.845 323 A HA -0.274 4.045 4.320 -0.002 0.000 0.215 323 A C 2.212 179.872 177.584 0.126 0.000 1.195 323 A CA 1.754 53.852 52.037 0.101 0.000 0.616 323 A CB -0.785 18.268 19.000 0.089 0.000 0.832 323 A HN 0.417 nan 8.150 nan 0.000 0.443 324 Q N -0.523 119.339 119.800 0.104 0.000 2.096 324 Q HA -0.329 4.010 4.340 -0.002 0.000 0.208 324 Q C 1.714 177.746 176.000 0.055 0.000 0.993 324 Q CA 2.498 58.352 55.803 0.086 0.000 0.862 324 Q CB -0.345 28.439 28.738 0.077 0.000 0.915 324 Q HN 0.650 nan 8.270 nan 0.000 0.416 325 D N -1.085 119.355 120.400 0.066 0.000 2.097 325 D HA -0.186 4.453 4.640 -0.002 0.000 0.197 325 D C 1.722 178.060 176.300 0.064 0.000 0.984 325 D CA 1.267 55.300 54.000 0.055 0.000 0.826 325 D CB -0.334 40.502 40.800 0.059 0.000 0.973 325 D HN 0.436 nan 8.370 nan 0.000 0.460 326 Y N 0.601 120.886 120.300 -0.026 0.000 2.114 326 Y HA -0.237 4.312 4.550 -0.002 0.000 0.282 326 Y C 2.045 177.906 175.900 -0.065 0.000 1.165 326 Y CA 1.420 59.498 58.100 -0.037 0.000 1.148 326 Y CB -0.624 37.813 38.460 -0.038 0.000 0.972 326 Y HN -0.080 nan 8.280 nan 0.000 0.504 327 V N -1.115 118.690 119.914 -0.182 0.000 2.358 327 V HA -0.329 3.790 4.120 -0.002 0.000 0.246 327 V C 2.528 178.472 176.094 -0.250 0.000 1.047 327 V CA 1.893 63.971 62.300 -0.371 0.000 1.035 327 V CB -0.902 30.655 31.823 -0.445 0.000 0.658 327 V HN 0.641 nan 8.190 nan 0.000 0.452 328 C N -0.477 118.749 119.300 -0.124 0.000 2.448 328 C HA -0.017 4.442 4.460 -0.002 0.000 0.280 328 C C 2.491 177.440 174.990 -0.069 0.000 1.398 328 C CA 0.574 59.553 59.018 -0.065 0.000 1.774 328 C CB -1.205 26.521 27.740 -0.023 0.000 1.888 328 C HN 0.481 nan 8.230 nan 0.000 0.519 329 R N -0.616 119.825 120.500 -0.100 0.000 2.397 329 R HA 0.149 4.488 4.340 -0.002 0.000 0.241 329 R C 1.580 177.812 176.300 -0.113 0.000 0.914 329 R CA -0.165 55.890 56.100 -0.076 0.000 1.071 329 R CB -0.049 30.230 30.300 -0.035 0.000 1.116 329 R HN 0.321 nan 8.270 nan 0.000 0.524 330 L N 1.879 122.975 121.223 -0.212 0.000 2.072 330 L HA 0.061 4.400 4.340 -0.002 0.000 0.205 330 L C -1.114 175.711 176.870 -0.075 0.000 1.079 330 L CA 1.482 56.187 54.840 -0.224 0.000 0.752 330 L CB -0.708 41.088 42.059 -0.438 0.000 0.906 330 L HN -0.068 nan 8.230 nan 0.000 0.436 331 P HA -0.128 nan 4.420 nan 0.000 0.213 331 P C -1.356 175.961 177.300 0.027 0.000 1.170 331 P CA 2.169 65.285 63.100 0.027 0.000 0.902 331 P CB -1.310 30.407 31.700 0.028 0.000 0.789 332 P HA -0.100 nan 4.420 nan 0.000 0.217 332 P C 1.670 178.978 177.300 0.013 0.000 1.150 332 P CA 1.437 64.544 63.100 0.012 0.000 0.832 332 P CB -0.315 31.388 31.700 0.005 0.000 0.787 333 R N -0.274 120.229 120.500 0.005 0.000 2.080 333 R HA -0.124 4.215 4.340 -0.002 0.000 0.236 333 R C 2.283 178.595 176.300 0.020 0.000 1.137 333 R CA 1.558 57.663 56.100 0.009 0.000 0.943 333 R CB -0.911 29.390 30.300 0.001 0.000 0.846 333 R HN 0.143 nan 8.270 nan 0.000 0.431 334 I N -0.116 120.473 120.570 0.031 0.000 2.208 334 I HA -0.307 3.862 4.170 -0.002 0.000 0.245 334 I C 2.561 178.704 176.117 0.044 0.000 1.097 334 I CA 1.130 62.461 61.300 0.051 0.000 1.363 334 I CB -0.273 37.794 38.000 0.112 0.000 1.051 334 I HN 0.192 nan 8.210 nan 0.000 0.413 335 R N 1.555 122.081 120.500 0.043 0.000 2.147 335 R HA -0.226 4.113 4.340 -0.002 0.000 0.225 335 R C 2.553 178.865 176.300 0.018 0.000 1.120 335 R CA 2.345 58.464 56.100 0.032 0.000 0.891 335 R CB -0.512 29.805 30.300 0.028 0.000 0.822 335 R HN 0.309 nan 8.270 nan 0.000 0.433 336 R N 0.419 120.928 120.500 0.015 0.000 2.162 336 R HA -0.264 4.075 4.340 -0.002 0.000 0.245 336 R C 2.223 178.528 176.300 0.008 0.000 1.129 336 R CA 2.170 58.276 56.100 0.010 0.000 0.940 336 R CB -1.572 28.734 30.300 0.010 0.000 0.875 336 R HN 0.319 nan 8.270 nan 0.000 0.437 337 L N 1.523 122.752 121.223 0.010 0.000 1.934 337 L HA -0.208 4.131 4.340 -0.002 0.000 0.227 337 L C 1.382 178.253 176.870 0.002 0.000 1.084 337 L CA 2.143 56.987 54.840 0.007 0.000 0.790 337 L CB -0.520 41.545 42.059 0.010 0.000 0.896 337 L HN 0.330 nan 8.230 nan 0.000 0.437 338 E N -0.741 119.458 120.200 -0.001 0.000 2.322 338 E HA -0.084 4.265 4.350 -0.002 0.000 0.195 338 E C 1.241 177.834 176.600 -0.012 0.000 1.198 338 E CA 0.207 56.599 56.400 -0.013 0.000 1.132 338 E CB -0.027 29.656 29.700 -0.028 0.000 1.213 338 E HN 0.599 nan 8.360 nan 0.000 0.450 339 E N 1.589 121.786 120.200 -0.005 0.000 2.052 339 E HA -0.043 4.305 4.350 -0.002 0.000 0.192 339 E C 0.624 177.219 176.600 -0.007 0.000 0.958 339 E CA -0.207 56.191 56.400 -0.005 0.000 0.835 339 E CB 0.214 29.914 29.700 0.001 0.000 0.811 339 E HN 0.105 nan 8.360 nan 0.000 0.462 340 R N 1.414 121.912 120.500 -0.004 0.000 2.903 340 R HA 0.047 4.386 4.340 -0.002 0.000 0.315 340 R C -0.601 175.696 176.300 -0.005 0.000 1.219 340 R CA 0.517 56.615 56.100 -0.003 0.000 0.977 340 R CB -0.480 29.819 30.300 -0.001 0.000 1.042 340 R HN 0.113 nan 8.270 nan 0.000 0.466 341 A N 3.903 126.719 122.820 -0.007 0.000 3.118 341 A HA 0.067 4.386 4.320 -0.002 0.000 0.256 341 A C 0.919 178.501 177.584 -0.004 0.000 1.667 341 A CA -0.556 51.476 52.037 -0.008 0.000 1.338 341 A CB 0.150 19.143 19.000 -0.013 0.000 1.127 341 A HN 0.699 nan 8.150 nan 0.000 0.634 342 Q N 0.685 120.484 119.800 -0.002 0.000 2.042 342 Q HA -0.024 4.315 4.340 -0.002 0.000 0.194 342 Q C 1.999 178.000 176.000 0.002 0.000 0.978 342 Q CA 1.608 57.411 55.803 0.001 0.000 0.828 342 Q CB -0.597 28.142 28.738 0.001 0.000 0.901 342 Q HN 0.699 nan 8.270 nan 0.000 0.461 343 G N 0.648 109.450 108.800 0.003 0.000 2.776 343 G HA2 -0.145 3.814 3.960 -0.002 0.000 0.209 343 G HA3 -0.145 3.814 3.960 -0.002 0.000 0.209 343 G C 1.347 176.251 174.900 0.006 0.000 1.145 343 G CA 0.088 45.191 45.100 0.005 0.000 0.791 343 G HN 0.028 nan 8.290 nan 0.000 0.530 344 R N -1.019 119.484 120.500 0.005 0.000 2.612 344 R HA 0.321 4.660 4.340 -0.002 0.000 0.260 344 R C 1.951 178.255 176.300 0.006 0.000 0.943 344 R CA 0.810 56.915 56.100 0.007 0.000 1.036 344 R CB 0.076 30.379 30.300 0.006 0.000 1.520 344 R HN 0.183 nan 8.270 nan 0.000 0.563 345 A N 1.134 123.956 122.820 0.002 0.000 1.871 345 A HA 0.080 4.399 4.320 -0.002 0.000 0.211 345 A C 1.844 179.431 177.584 0.005 0.000 1.207 345 A CA 0.698 52.736 52.037 0.001 0.000 0.620 345 A CB -0.009 18.989 19.000 -0.003 0.000 0.860 345 A HN 0.143 nan 8.150 nan 0.000 0.450 346 K N 0.307 120.710 120.400 0.005 0.000 1.973 346 K HA -0.084 4.235 4.320 -0.002 0.000 0.210 346 K C 1.106 177.711 176.600 0.008 0.000 1.045 346 K CA 1.571 57.862 56.287 0.006 0.000 0.937 346 K CB -0.222 32.281 32.500 0.005 0.000 0.721 346 K HN 0.462 nan 8.250 nan 0.000 0.438 347 E N 1.128 121.333 120.200 0.008 0.000 2.335 347 E HA 0.082 4.431 4.350 -0.002 0.000 0.191 347 E C -0.621 175.985 176.600 0.010 0.000 1.150 347 E CA -0.435 55.970 56.400 0.008 0.000 1.001 347 E CB 0.189 29.893 29.700 0.007 0.000 1.127 347 E HN 0.247 nan 8.360 nan 0.000 0.462 348 A N 3.080 125.908 122.820 0.013 0.000 2.492 348 A HA 0.201 4.520 4.320 -0.002 0.000 0.254 348 A C -1.799 175.793 177.584 0.014 0.000 1.091 348 A CA -1.217 50.830 52.037 0.017 0.000 0.768 348 A CB -0.003 19.010 19.000 0.022 0.000 1.028 348 A HN 0.057 nan 8.150 nan 0.000 0.498 349 P HA 0.239 nan 4.420 nan 0.000 0.276 349 P C -0.071 177.231 177.300 0.003 0.000 1.261 349 P CA -0.186 62.913 63.100 -0.000 0.000 0.800 349 P CB 0.566 32.257 31.700 -0.014 0.000 1.066 350 T N 1.028 115.584 114.554 0.003 0.000 2.909 350 T HA 0.536 4.885 4.350 -0.002 0.000 0.289 350 T C 0.136 174.826 174.700 -0.017 0.000 1.005 350 T CA -0.017 62.092 62.100 0.015 0.000 1.084 350 T CB -0.006 68.876 68.868 0.023 0.000 0.975 350 T HN 0.484 nan 8.240 nan 0.000 0.509 351 M N 5.005 124.605 119.600 0.001 0.000 2.421 351 M HA 0.549 5.028 4.480 -0.002 0.000 0.287 351 M C -2.864 173.422 176.300 -0.025 0.000 1.183 351 M CA -1.882 53.355 55.300 -0.104 0.000 0.916 351 M CB 2.587 35.004 32.600 -0.304 0.000 1.701 351 M HN 0.202 nan 8.290 nan 0.000 0.470 352 P HA 0.347 nan 4.420 nan 0.000 0.284 352 P C -1.571 175.633 177.300 -0.161 0.000 1.253 352 P CA 0.138 63.229 63.100 -0.016 0.000 0.800 352 P CB 0.344 32.020 31.700 -0.040 0.000 0.961 353 F N 0.617 120.517 119.950 -0.083 0.000 2.507 353 F HA 0.184 4.710 4.527 -0.002 0.000 0.325 353 F C 1.853 177.566 175.800 -0.145 0.000 1.116 353 F CA -0.251 57.646 58.000 -0.172 0.000 0.930 353 F CB 1.714 40.633 39.000 -0.135 0.000 1.146 353 F HN 0.267 nan 8.300 nan 0.000 0.447 354 S N 2.378 118.022 115.700 -0.094 0.000 2.500 354 S HA -0.154 4.315 4.470 -0.002 0.000 0.239 354 S C 1.416 176.033 174.600 0.028 0.000 0.989 354 S CA 0.586 58.752 58.200 -0.056 0.000 0.951 354 S CB -0.308 62.835 63.200 -0.095 0.000 0.759 354 S HN 0.703 nan 8.310 nan 0.000 0.523 355 W N 2.251 123.578 121.300 0.045 0.000 2.519 355 W HA 0.306 4.965 4.660 -0.001 0.000 0.266 355 W C 1.341 177.776 176.519 -0.140 0.000 1.253 355 W CA -0.263 57.056 57.345 -0.042 0.000 1.274 355 W CB -0.623 28.866 29.460 0.049 0.000 1.114 355 W HN 0.492 nan 8.180 nan 0.000 0.596 356 I N -4.759 115.901 120.570 0.150 0.000 3.283 356 I HA 0.304 4.473 4.170 -0.002 0.000 0.342 356 I C -0.361 175.892 176.117 0.225 0.000 1.510 356 I CA -0.799 60.583 61.300 0.136 0.000 1.006 356 I CB -1.070 37.051 38.000 0.202 0.000 1.596 356 I HN -0.271 nan 8.210 nan 0.000 0.509 357 F N 0.984 120.994 119.950 0.101 0.000 3.091 357 F HA -0.285 4.240 4.527 -0.002 0.000 0.288 357 F C 0.645 176.477 175.800 0.054 0.000 0.907 357 F CA 1.133 59.169 58.000 0.061 0.000 1.028 357 F CB -2.245 36.774 39.000 0.032 0.000 1.022 357 F HN 0.561 nan 8.300 nan 0.000 0.665 358 D N -1.490 119.006 120.400 0.160 0.000 3.076 358 D HA -0.229 4.410 4.640 -0.002 0.000 0.218 358 D C 0.796 177.173 176.300 0.128 0.000 1.156 358 D CA 1.207 55.275 54.000 0.113 0.000 0.921 358 D CB -0.543 40.302 40.800 0.075 0.000 1.113 358 D HN 0.567 nan 8.370 nan 0.000 0.418 359 R N 0.147 120.749 120.500 0.169 0.000 2.784 359 R HA 0.269 4.608 4.340 -0.002 0.000 0.266 359 R C 0.770 177.165 176.300 0.158 0.000 1.044 359 R CA 0.303 56.489 56.100 0.144 0.000 1.151 359 R CB 0.496 30.885 30.300 0.147 0.000 1.037 359 R HN 0.199 nan 8.270 nan 0.000 0.478 360 Q N 0.892 120.769 119.800 0.129 0.000 2.312 360 Q HA 0.435 4.774 4.340 -0.002 0.000 0.263 360 Q C -0.733 175.352 176.000 0.142 0.000 0.995 360 Q CA -0.793 55.095 55.803 0.141 0.000 0.853 360 Q CB 2.390 31.175 28.738 0.079 0.000 1.300 360 Q HN 0.452 nan 8.270 nan 0.000 0.448 361 V N -1.119 118.911 119.914 0.193 0.000 3.001 361 V HA 0.567 4.686 4.120 -0.002 0.000 0.314 361 V C -0.681 175.494 176.094 0.135 0.000 1.099 361 V CA -1.268 61.114 62.300 0.136 0.000 0.989 361 V CB 1.900 33.770 31.823 0.079 0.000 1.040 361 V HN 0.628 nan 8.190 nan 0.000 0.434 362 K N 1.927 122.380 120.400 0.088 0.000 2.383 362 K HA 0.415 4.734 4.320 -0.002 0.000 0.286 362 K C -0.440 176.209 176.600 0.081 0.000 1.051 362 K CA -0.431 55.898 56.287 0.069 0.000 0.974 362 K CB 0.602 33.131 32.500 0.048 0.000 0.968 362 K HN 0.594 nan 8.250 nan 0.000 0.475 363 L N 0.000 121.272 121.223 0.081 0.000 2.949 363 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 363 L CA 0.000 54.892 54.840 0.087 0.000 0.813 363 L CB 0.000 42.103 42.059 0.073 0.000 0.961 363 L HN 0.000 nan 8.230 nan 0.000 0.502