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 3n5j_1_F DATA FIRST_RESID 8 DATA SEQUENCE DVYAQEKQDF VQHFSQIVRV LTEDEMGHPE IGDAIARLKE VLEYNAIGGK DATA SEQUENCE YNRGLTVVVA FRELVEPRKQ DADSLQRAWT VGWCVELLQA FFLVADDIMD DATA SEQUENCE SSLTRRGQIC WYQKPGVGLD AINDANLLEA CIYRLLKLYC REQPYYLNLI DATA SEQUENCE ELFLQSSYQT EIGQTLDLLT APQGNVDLVR FTEKRYKSIV KYKTAFYSFY DATA SEQUENCE LPIAAAMYMA GIDGEKEHAN AKKILLEMGE FFQIQDDYLD LFGDPSVTGK DATA SEQUENCE IGTDIQDNKC SWLVVQCLQR ATPEQYQILK ENYGQKEAEK VARVKALYEE DATA SEQUENCE LDLPAVFLQY EEDSYSHIMA LIEQYAAPLP PAVFLGLARK IYK 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 8 D HA 0.000 nan 4.640 nan 0.000 0.175 8 D C 0.000 176.367 176.300 0.112 0.000 2.045 8 D CA 0.000 54.039 54.000 0.065 0.000 0.868 8 D CB 0.000 40.819 40.800 0.032 0.000 0.688 9 V N 0.321 120.322 119.914 0.144 0.000 2.720 9 V HA -0.056 4.065 4.120 0.001 0.000 0.256 9 V C 1.885 178.124 176.094 0.240 0.000 1.082 9 V CA 1.486 63.891 62.300 0.176 0.000 1.101 9 V CB -1.059 30.873 31.823 0.182 0.000 0.693 9 V HN 0.443 nan 8.190 nan 0.000 0.479 10 Y N 1.452 121.752 120.300 0.000 0.000 2.201 10 Y HA 0.371 4.922 4.550 0.001 0.000 0.292 10 Y C 2.854 178.757 175.900 0.006 0.000 1.119 10 Y CA 0.779 58.871 58.100 -0.014 0.000 1.127 10 Y CB -1.213 37.233 38.460 -0.024 0.000 1.019 10 Y HN 0.244 nan 8.280 nan 0.000 0.514 11 A N 0.564 123.498 122.820 0.191 0.000 1.948 11 A HA -0.289 4.031 4.320 0.001 0.000 0.220 11 A C 2.154 179.791 177.584 0.089 0.000 1.177 11 A CA 2.230 54.338 52.037 0.119 0.000 0.636 11 A CB -0.802 18.253 19.000 0.092 0.000 0.815 11 A HN 0.679 nan 8.150 nan 0.000 0.449 12 Q N -1.309 118.544 119.800 0.087 0.000 2.163 12 Q HA -0.049 4.291 4.340 0.001 0.000 0.198 12 Q C 1.762 177.805 176.000 0.072 0.000 0.954 12 Q CA 1.361 57.207 55.803 0.072 0.000 0.851 12 Q CB -0.306 28.474 28.738 0.069 0.000 0.928 12 Q HN 0.511 nan 8.270 nan 0.000 0.459 13 E N 1.588 121.830 120.200 0.070 0.000 2.285 13 E HA -0.092 4.259 4.350 0.001 0.000 0.194 13 E C 1.811 178.444 176.600 0.055 0.000 0.997 13 E CA 0.788 57.234 56.400 0.076 0.000 0.845 13 E CB 0.079 29.805 29.700 0.045 0.000 0.782 13 E HN 0.390 nan 8.360 nan 0.000 0.491 14 K N -0.101 120.317 120.400 0.029 0.000 2.152 14 K HA -0.226 4.094 4.320 0.001 0.000 0.206 14 K C 1.856 178.488 176.600 0.053 0.000 1.048 14 K CA 1.307 57.613 56.287 0.032 0.000 0.933 14 K CB 0.073 32.612 32.500 0.064 0.000 0.721 14 K HN 0.076 nan 8.250 nan 0.000 0.447 15 Q N 1.295 121.117 119.800 0.037 0.000 1.993 15 Q HA -0.179 4.161 4.340 0.001 0.000 0.202 15 Q C 1.748 177.717 176.000 -0.052 0.000 0.984 15 Q CA 1.737 57.545 55.803 0.008 0.000 0.837 15 Q CB -0.491 28.256 28.738 0.015 0.000 0.902 15 Q HN 0.513 nan 8.270 nan 0.000 0.423 16 D N -0.367 119.985 120.400 -0.079 0.000 2.265 16 D HA -0.147 4.494 4.640 0.001 0.000 0.208 16 D C 1.692 177.651 176.300 -0.569 0.000 0.977 16 D CA 0.627 54.446 54.000 -0.302 0.000 0.871 16 D CB -0.161 40.538 40.800 -0.168 0.000 0.925 16 D HN 0.139 nan 8.370 nan 0.000 0.485 17 F N 1.419 121.122 119.950 -0.412 0.000 2.123 17 F HA -0.127 4.400 4.527 0.001 0.000 0.289 17 F C 2.314 178.112 175.800 -0.004 0.000 1.099 17 F CA 0.730 58.541 58.000 -0.314 0.000 1.234 17 F CB -0.416 38.423 39.000 -0.268 0.000 1.034 17 F HN -0.284 nan 8.300 nan 0.000 0.479 18 V N 0.509 120.425 119.914 0.003 0.000 2.392 18 V HA -0.336 3.785 4.120 0.001 0.000 0.249 18 V C 2.201 178.263 176.094 -0.053 0.000 1.059 18 V CA 2.242 64.518 62.300 -0.040 0.000 1.051 18 V CB -0.843 30.917 31.823 -0.105 0.000 0.658 18 V HN 0.425 nan 8.190 nan 0.000 0.455 19 Q N -1.088 118.652 119.800 -0.100 0.000 2.291 19 Q HA -0.200 4.141 4.340 0.001 0.000 0.205 19 Q C 2.135 178.046 176.000 -0.149 0.000 0.970 19 Q CA 1.270 57.006 55.803 -0.113 0.000 0.876 19 Q CB -0.161 28.507 28.738 -0.117 0.000 0.935 19 Q HN 0.773 nan 8.270 nan 0.000 0.455 20 H N -0.574 118.289 119.070 -0.344 0.000 2.529 20 H HA -0.080 4.476 4.556 0.001 0.000 0.277 20 H C 1.318 176.368 175.328 -0.464 0.000 0.999 20 H CA 0.551 56.367 56.048 -0.388 0.000 1.256 20 H CB -0.075 29.404 29.762 -0.471 0.000 1.402 20 H HN 0.216 nan 8.280 nan 0.000 0.566 21 F N 0.614 120.097 119.950 -0.779 0.000 2.120 21 F HA -0.249 4.278 4.527 0.001 0.000 0.300 21 F C 2.431 177.788 175.800 -0.739 0.000 1.095 21 F CA 1.699 59.009 58.000 -1.150 0.000 1.249 21 F CB -0.692 37.668 39.000 -1.066 0.000 0.995 21 F HN 0.090 nan 8.300 nan 0.000 0.480 22 S N -0.354 115.051 115.700 -0.491 0.000 2.374 22 S HA -0.319 4.152 4.470 0.001 0.000 0.227 22 S C 2.018 176.343 174.600 -0.459 0.000 1.037 22 S CA 1.635 59.583 58.200 -0.420 0.000 1.024 22 S CB -0.500 62.568 63.200 -0.220 0.000 0.861 22 S HN 0.595 nan 8.310 nan 0.000 0.456 23 Q N -0.005 119.512 119.800 -0.473 0.000 2.123 23 Q HA -0.065 4.276 4.340 0.001 0.000 0.199 23 Q C 1.988 177.708 176.000 -0.466 0.000 0.966 23 Q CA 0.861 56.436 55.803 -0.380 0.000 0.845 23 Q CB -0.051 28.516 28.738 -0.285 0.000 0.907 23 Q HN 0.380 nan 8.270 nan 0.000 0.439 24 I N 0.382 120.503 120.570 -0.749 0.000 2.099 24 I HA -0.265 3.906 4.170 0.001 0.000 0.239 24 I C 2.396 178.156 176.117 -0.594 0.000 1.066 24 I CA 1.100 61.987 61.300 -0.689 0.000 1.324 24 I CB -1.274 36.153 38.000 -0.955 0.000 1.037 24 I HN 0.116 nan 8.210 nan 0.000 0.401 25 V N 0.935 120.350 119.914 -0.832 0.000 2.392 25 V HA -0.278 3.843 4.120 0.001 0.000 0.249 25 V C 2.753 178.626 176.094 -0.369 0.000 1.059 25 V CA 1.952 63.867 62.300 -0.641 0.000 1.051 25 V CB -0.856 30.522 31.823 -0.742 0.000 0.658 25 V HN 0.416 nan 8.190 nan 0.000 0.455 26 R N -0.060 120.241 120.500 -0.332 0.000 2.062 26 R HA -0.125 4.215 4.340 0.001 0.000 0.231 26 R C 2.260 178.465 176.300 -0.158 0.000 1.136 26 R CA 1.789 57.764 56.100 -0.208 0.000 0.948 26 R CB -0.361 29.829 30.300 -0.182 0.000 0.845 26 R HN 0.381 nan 8.270 nan 0.000 0.430 27 V N 1.546 121.369 119.914 -0.151 0.000 2.469 27 V HA -0.242 3.879 4.120 0.001 0.000 0.251 27 V C 2.324 178.368 176.094 -0.083 0.000 1.064 27 V CA 1.571 63.819 62.300 -0.086 0.000 1.066 27 V CB -0.336 31.485 31.823 -0.003 0.000 0.667 27 V HN 0.352 nan 8.190 nan 0.000 0.461 28 L N 0.297 121.448 121.223 -0.120 0.000 2.131 28 L HA -0.038 4.302 4.340 0.001 0.000 0.206 28 L C 1.958 178.778 176.870 -0.084 0.000 1.087 28 L CA 1.680 56.461 54.840 -0.098 0.000 0.767 28 L CB -0.565 41.415 42.059 -0.132 0.000 0.917 28 L HN 0.514 nan 8.230 nan 0.000 0.441 29 T N -3.870 110.621 114.554 -0.105 0.000 3.256 29 T HA 0.139 4.489 4.350 0.001 0.000 0.237 29 T C 0.604 175.265 174.700 -0.066 0.000 0.908 29 T CA -0.231 61.822 62.100 -0.077 0.000 0.966 29 T CB 0.353 69.169 68.868 -0.088 0.000 1.134 29 T HN 0.228 nan 8.240 nan 0.000 0.573 30 E N 0.408 120.573 120.200 -0.058 0.000 2.676 30 E HA 0.013 4.363 4.350 0.001 0.000 0.225 30 E C 1.424 178.000 176.600 -0.040 0.000 0.944 30 E CA 0.136 56.504 56.400 -0.054 0.000 1.156 30 E CB 0.363 30.023 29.700 -0.066 0.000 1.117 30 E HN 0.527 nan 8.360 nan 0.000 0.523 31 D N 1.337 121.724 120.400 -0.022 0.000 2.347 31 D HA -0.189 4.452 4.640 0.001 0.000 0.215 31 D C 1.446 177.765 176.300 0.031 0.000 0.976 31 D CA 0.645 54.648 54.000 0.005 0.000 0.884 31 D CB 0.186 41.005 40.800 0.031 0.000 0.915 31 D HN 0.318 nan 8.370 nan 0.000 0.526 32 E N 0.536 120.747 120.200 0.017 0.000 2.347 32 E HA -0.140 4.210 4.350 0.001 0.000 0.196 32 E C 1.744 178.340 176.600 -0.006 0.000 1.008 32 E CA 0.115 56.534 56.400 0.033 0.000 0.852 32 E CB -0.239 29.471 29.700 0.018 0.000 0.783 32 E HN 0.187 nan 8.360 nan 0.000 0.505 33 M N 0.728 120.305 119.600 -0.039 0.000 2.213 33 M HA -0.048 4.432 4.480 0.001 0.000 0.263 33 M C 2.201 178.437 176.300 -0.107 0.000 1.062 33 M CA 1.649 56.912 55.300 -0.061 0.000 1.105 33 M CB -1.086 31.476 32.600 -0.063 0.000 1.385 33 M HN 0.278 nan 8.290 nan 0.000 0.417 34 G N -1.737 106.955 108.800 -0.179 0.000 2.939 34 G HA2 -0.026 3.934 3.960 0.001 0.000 0.210 34 G HA3 -0.026 3.934 3.960 0.001 0.000 0.210 34 G C 0.352 174.879 174.900 -0.621 0.000 1.160 34 G CA 0.039 44.913 45.100 -0.377 0.000 0.770 34 G HN 0.496 nan 8.290 nan 0.000 0.543 35 H N -0.498 118.561 119.070 -0.018 0.000 2.600 35 H HA 0.198 4.755 4.556 0.001 0.000 0.224 35 H C -2.147 173.173 175.328 -0.013 0.000 1.413 35 H CA -1.319 54.721 56.048 -0.014 0.000 1.401 35 H CB 1.554 31.308 29.762 -0.013 0.000 1.772 35 H HN 0.069 nan 8.280 nan 0.000 0.528 36 P HA -0.179 nan 4.420 nan 0.000 0.223 36 P C 1.483 178.809 177.300 0.042 0.000 1.144 36 P CA 1.210 64.331 63.100 0.035 0.000 0.783 36 P CB 0.327 32.034 31.700 0.012 0.000 0.771 37 E N 0.585 120.821 120.200 0.060 0.000 2.160 37 E HA -0.175 4.175 4.350 0.001 0.000 0.195 37 E C 1.570 178.187 176.600 0.029 0.000 0.991 37 E CA 1.141 57.566 56.400 0.041 0.000 0.810 37 E CB -1.029 28.697 29.700 0.043 0.000 0.742 37 E HN 0.381 nan 8.360 nan 0.000 0.466 38 I N -2.121 118.472 120.570 0.038 0.000 3.891 38 I HA 0.426 4.597 4.170 0.001 0.000 0.331 38 I C 1.753 177.885 176.117 0.024 0.000 1.406 38 I CA -0.042 61.272 61.300 0.023 0.000 1.139 38 I CB 0.294 38.303 38.000 0.016 0.000 1.056 38 I HN 0.012 nan 8.210 nan 0.000 0.399 39 G N 1.910 110.725 108.800 0.025 0.000 2.476 39 G HA2 -0.280 3.681 3.960 0.001 0.000 0.218 39 G HA3 -0.280 3.681 3.960 0.001 0.000 0.218 39 G C 1.035 175.944 174.900 0.015 0.000 1.164 39 G CA 1.421 46.531 45.100 0.017 0.000 0.768 39 G HN 0.385 nan 8.290 nan 0.000 0.560 40 D N 0.734 121.144 120.400 0.016 0.000 2.182 40 D HA 0.004 4.644 4.640 0.001 0.000 0.201 40 D C 2.727 179.041 176.300 0.024 0.000 0.986 40 D CA 1.210 55.221 54.000 0.019 0.000 0.847 40 D CB -0.338 40.472 40.800 0.017 0.000 0.942 40 D HN 0.345 nan 8.370 nan 0.000 0.467 41 A N 0.465 123.299 122.820 0.022 0.000 1.929 41 A HA -0.080 4.240 4.320 0.001 0.000 0.216 41 A C 2.040 179.639 177.584 0.024 0.000 1.176 41 A CA 0.581 52.634 52.037 0.026 0.000 0.628 41 A CB -0.310 18.702 19.000 0.020 0.000 0.816 41 A HN 0.102 nan 8.150 nan 0.000 0.444 42 I N 0.180 120.760 120.570 0.016 0.000 2.394 42 I HA -0.191 3.980 4.170 0.001 0.000 0.251 42 I C 2.816 178.935 176.117 0.005 0.000 1.136 42 I CA 1.284 62.588 61.300 0.006 0.000 1.425 42 I CB -1.572 36.428 38.000 0.000 0.000 1.079 42 I HN 0.355 nan 8.210 nan 0.000 0.425 43 A N 0.970 123.799 122.820 0.014 0.000 1.898 43 A HA -0.227 4.093 4.320 0.001 0.000 0.216 43 A C 2.438 180.045 177.584 0.038 0.000 1.181 43 A CA 1.717 53.765 52.037 0.018 0.000 0.620 43 A CB -0.497 18.516 19.000 0.022 0.000 0.819 43 A HN 0.304 nan 8.150 nan 0.000 0.442 44 R N -0.151 120.381 120.500 0.053 0.000 2.081 44 R HA -0.102 4.239 4.340 0.001 0.000 0.235 44 R C 1.843 178.191 176.300 0.080 0.000 1.131 44 R CA 1.793 57.947 56.100 0.091 0.000 0.960 44 R CB -1.019 29.339 30.300 0.097 0.000 0.856 44 R HN 0.417 nan 8.270 nan 0.000 0.436 45 L N 1.096 122.345 121.223 0.042 0.000 2.042 45 L HA -0.105 4.236 4.340 0.001 0.000 0.210 45 L C 2.185 179.045 176.870 -0.016 0.000 1.076 45 L CA 2.193 57.041 54.840 0.013 0.000 0.749 45 L CB -0.760 41.298 42.059 -0.002 0.000 0.893 45 L HN 0.331 nan 8.230 nan 0.000 0.432 46 K N -0.497 119.892 120.400 -0.019 0.000 2.057 46 K HA -0.269 4.051 4.320 0.001 0.000 0.207 46 K C 2.174 178.768 176.600 -0.011 0.000 1.049 46 K CA 1.875 58.138 56.287 -0.039 0.000 0.931 46 K CB -0.242 32.233 32.500 -0.041 0.000 0.714 46 K HN 0.579 nan 8.250 nan 0.000 0.440 47 E N 0.042 120.256 120.200 0.023 0.000 2.110 47 E HA -0.149 4.201 4.350 0.001 0.000 0.193 47 E C 1.818 178.362 176.600 -0.094 0.000 0.988 47 E CA 1.115 57.545 56.400 0.050 0.000 0.804 47 E CB 0.168 29.957 29.700 0.149 0.000 0.745 47 E HN 0.160 nan 8.360 nan 0.000 0.458 48 V N 1.175 120.991 119.914 -0.163 0.000 2.343 48 V HA -0.257 3.863 4.120 0.001 0.000 0.247 48 V C 2.390 178.322 176.094 -0.271 0.000 1.051 48 V CA 1.387 63.422 62.300 -0.441 0.000 1.036 48 V CB -0.384 31.309 31.823 -0.216 0.000 0.654 48 V HN 0.321 nan 8.190 nan 0.000 0.451 49 L N -0.400 120.774 121.223 -0.082 0.000 2.027 49 L HA -0.162 4.178 4.340 0.001 0.000 0.206 49 L C 2.624 179.598 176.870 0.172 0.000 1.074 49 L CA 1.711 56.585 54.840 0.058 0.000 0.745 49 L CB -0.600 41.483 42.059 0.041 0.000 0.898 49 L HN 0.353 nan 8.230 nan 0.000 0.433 50 E N -1.024 119.264 120.200 0.146 0.000 2.153 50 E HA -0.258 4.092 4.350 0.001 0.000 0.194 50 E C 1.961 178.597 176.600 0.059 0.000 0.988 50 E CA 1.318 57.823 56.400 0.176 0.000 0.811 50 E CB -0.104 29.683 29.700 0.147 0.000 0.746 50 E HN 0.462 nan 8.360 nan 0.000 0.466 51 Y N 1.405 121.636 120.300 -0.115 0.000 2.243 51 Y HA -0.030 4.521 4.550 0.001 0.000 0.293 51 Y C 1.767 177.591 175.900 -0.128 0.000 1.124 51 Y CA 1.222 59.244 58.100 -0.131 0.000 1.159 51 Y CB 0.329 38.626 38.460 -0.272 0.000 1.008 51 Y HN -0.039 nan 8.280 nan 0.000 0.527 52 N N -0.885 117.809 118.700 -0.009 0.000 2.368 52 N HA 0.115 4.855 4.740 0.001 0.000 0.178 52 N C 1.400 176.925 175.510 0.025 0.000 1.076 52 N CA 0.850 53.903 53.050 0.005 0.000 0.889 52 N CB 0.227 38.684 38.487 -0.050 0.000 1.040 52 N HN 0.316 nan 8.380 nan 0.000 0.463 53 A N 0.357 123.199 122.820 0.036 0.000 2.195 53 A HA 0.238 4.558 4.320 0.001 0.000 0.210 53 A C 0.668 178.294 177.584 0.071 0.000 1.165 53 A CA 0.267 52.375 52.037 0.120 0.000 0.806 53 A CB 0.342 19.482 19.000 0.234 0.000 0.847 53 A HN -0.004 nan 8.150 nan 0.000 0.482 54 I N -1.056 119.460 120.570 -0.091 0.000 2.493 54 I HA 0.554 4.724 4.170 0.001 0.000 0.298 54 I C 1.192 177.286 176.117 -0.038 0.000 0.998 54 I CA 0.807 62.080 61.300 -0.044 0.000 1.137 54 I CB 1.078 38.944 38.000 -0.223 0.000 1.310 54 I HN 0.370 nan 8.210 nan 0.000 0.445 55 G N 3.998 112.798 108.800 -0.001 0.000 2.296 55 G HA2 -0.128 3.833 3.960 0.001 0.000 0.188 55 G HA3 -0.128 3.833 3.960 0.001 0.000 0.188 55 G C 0.441 175.211 174.900 -0.217 0.000 1.000 55 G CA -0.139 44.902 45.100 -0.100 0.000 0.672 55 G HN 0.952 nan 8.290 nan 0.000 0.483 56 G N -0.286 108.250 108.800 -0.439 0.000 2.574 56 G HA2 0.549 4.510 3.960 0.001 0.000 0.248 56 G HA3 0.549 4.510 3.960 0.001 0.000 0.248 56 G C 0.719 175.201 174.900 -0.696 0.000 1.422 56 G CA 0.335 45.158 45.100 -0.462 0.000 1.051 56 G HN 0.242 nan 8.290 nan 0.000 0.560 57 K N -1.252 118.850 120.400 -0.497 0.000 2.361 57 K HA 0.169 4.489 4.320 0.001 0.000 0.194 57 K C -0.299 176.161 176.600 -0.233 0.000 1.032 57 K CA -0.129 55.974 56.287 -0.308 0.000 1.048 57 K CB 0.190 32.631 32.500 -0.099 0.000 0.842 57 K HN 0.504 nan 8.250 nan 0.000 0.526 58 Y N -0.230 120.016 120.300 -0.089 0.000 4.079 58 Y HA -0.338 4.213 4.550 0.001 0.000 0.223 58 Y C 0.943 176.664 175.900 -0.298 0.000 1.155 58 Y CA 0.010 57.976 58.100 -0.223 0.000 1.805 58 Y CB -2.679 35.622 38.460 -0.264 0.000 1.571 58 Y HN 0.203 nan 8.280 nan 0.000 0.654 59 N N 0.761 119.414 118.700 -0.079 0.000 2.069 59 N HA -0.142 4.598 4.740 0.001 0.000 0.191 59 N C 1.817 177.240 175.510 -0.145 0.000 1.031 59 N CA 1.932 54.968 53.050 -0.023 0.000 0.852 59 N CB -0.229 38.249 38.487 -0.015 0.000 1.018 59 N HN 0.623 nan 8.380 nan 0.000 0.423 60 R N 0.070 120.442 120.500 -0.213 0.000 2.075 60 R HA -0.012 4.329 4.340 0.001 0.000 0.232 60 R C 2.414 178.566 176.300 -0.247 0.000 1.126 60 R CA 1.303 57.254 56.100 -0.248 0.000 0.963 60 R CB -0.640 29.531 30.300 -0.216 0.000 0.858 60 R HN 0.229 nan 8.270 nan 0.000 0.435 61 G N 1.188 109.815 108.800 -0.289 0.000 2.402 61 G HA2 -0.206 3.754 3.960 0.001 0.000 0.216 61 G HA3 -0.206 3.754 3.960 0.001 0.000 0.216 61 G C 1.458 175.934 174.900 -0.706 0.000 1.162 61 G CA 0.402 45.269 45.100 -0.389 0.000 0.777 61 G HN 0.104 nan 8.290 nan 0.000 0.539 62 L N 0.504 121.172 121.223 -0.924 0.000 2.083 62 L HA -0.081 4.259 4.340 0.001 0.000 0.209 62 L C 3.167 179.615 176.870 -0.703 0.000 1.083 62 L CA 1.431 55.702 54.840 -0.949 0.000 0.752 62 L CB -0.730 40.728 42.059 -1.001 0.000 0.899 62 L HN 0.159 nan 8.230 nan 0.000 0.433 63 T N -0.519 113.735 114.554 -0.501 0.000 2.759 63 T HA -0.175 4.176 4.350 0.001 0.000 0.269 63 T C 1.992 176.565 174.700 -0.210 0.000 1.042 63 T CA 1.376 63.318 62.100 -0.264 0.000 1.140 63 T CB -0.223 68.574 68.868 -0.118 0.000 0.864 63 T HN 0.081 nan 8.240 nan 0.000 0.455 64 V N 1.006 120.799 119.914 -0.201 0.000 2.295 64 V HA -0.150 3.971 4.120 0.001 0.000 0.246 64 V C 2.638 178.692 176.094 -0.068 0.000 1.049 64 V CA 1.343 63.575 62.300 -0.113 0.000 1.024 64 V CB -0.696 31.090 31.823 -0.060 0.000 0.648 64 V HN 0.322 nan 8.190 nan 0.000 0.447 65 V N -0.444 119.414 119.914 -0.094 0.000 2.261 65 V HA -0.223 3.897 4.120 0.001 0.000 0.246 65 V C 2.434 178.526 176.094 -0.004 0.000 1.047 65 V CA 1.934 64.231 62.300 -0.004 0.000 1.015 65 V CB -0.453 31.415 31.823 0.076 0.000 0.642 65 V HN 0.385 nan 8.190 nan 0.000 0.446 66 V N 0.327 120.165 119.914 -0.125 0.000 2.287 66 V HA -0.302 3.818 4.120 0.001 0.000 0.248 66 V C 2.698 178.758 176.094 -0.057 0.000 1.053 66 V CA 2.276 64.518 62.300 -0.097 0.000 1.027 66 V CB -1.094 30.638 31.823 -0.152 0.000 0.646 66 V HN 0.577 nan 8.190 nan 0.000 0.447 67 A N -0.964 121.814 122.820 -0.070 0.000 1.969 67 A HA -0.209 4.112 4.320 0.001 0.000 0.218 67 A C 2.075 179.624 177.584 -0.059 0.000 1.169 67 A CA 1.782 53.763 52.037 -0.093 0.000 0.635 67 A CB -0.654 18.267 19.000 -0.131 0.000 0.810 67 A HN 0.548 nan 8.150 nan 0.000 0.445 68 F N 0.818 120.679 119.950 -0.148 0.000 2.134 68 F HA -0.116 4.412 4.527 0.001 0.000 0.299 68 F C 2.278 178.003 175.800 -0.125 0.000 1.097 68 F CA 1.681 59.596 58.000 -0.141 0.000 1.264 68 F CB -0.256 38.655 39.000 -0.148 0.000 1.001 68 F HN 0.119 nan 8.300 nan 0.000 0.479 69 R N 0.266 120.640 120.500 -0.209 0.000 2.115 69 R HA -0.114 4.227 4.340 0.001 0.000 0.230 69 R C 1.865 178.012 176.300 -0.254 0.000 1.111 69 R CA 1.642 57.573 56.100 -0.281 0.000 0.976 69 R CB -0.400 29.834 30.300 -0.109 0.000 0.870 69 R HN 0.460 nan 8.270 nan 0.000 0.445 70 E N 0.099 120.183 120.200 -0.193 0.000 2.442 70 E HA -0.026 4.324 4.350 0.001 0.000 0.195 70 E C 1.398 177.885 176.600 -0.187 0.000 1.030 70 E CA 0.461 56.764 56.400 -0.163 0.000 0.869 70 E CB 0.309 29.931 29.700 -0.129 0.000 0.857 70 E HN 0.317 nan 8.360 nan 0.000 0.505 71 L N 0.377 121.456 121.223 -0.239 0.000 2.638 71 L HA 0.172 4.513 4.340 0.001 0.000 0.232 71 L C 0.146 176.866 176.870 -0.250 0.000 1.099 71 L CA -0.025 54.686 54.840 -0.215 0.000 0.883 71 L CB 1.050 42.999 42.059 -0.183 0.000 1.136 71 L HN -0.115 nan 8.230 nan 0.000 0.492 72 V N 0.135 119.814 119.914 -0.391 0.000 2.555 72 V HA 0.189 4.310 4.120 0.001 0.000 0.302 72 V C -0.101 175.820 176.094 -0.289 0.000 1.038 72 V CA -1.025 61.041 62.300 -0.390 0.000 0.887 72 V CB 1.920 33.308 31.823 -0.724 0.000 0.991 72 V HN 0.134 nan 8.190 nan 0.000 0.434 73 E N 5.434 125.527 120.200 -0.178 0.000 2.415 73 E HA 0.042 4.392 4.350 0.001 0.000 0.263 73 E C -1.750 174.776 176.600 -0.125 0.000 0.995 73 E CA -1.225 55.100 56.400 -0.124 0.000 0.915 73 E CB 0.525 30.179 29.700 -0.077 0.000 0.951 73 E HN 0.444 nan 8.360 nan 0.000 0.449 74 P HA -0.242 nan 4.420 nan 0.000 0.223 74 P C 1.134 178.399 177.300 -0.058 0.000 1.140 74 P CA 1.130 64.179 63.100 -0.084 0.000 0.783 74 P CB 0.089 31.752 31.700 -0.062 0.000 0.759 75 R N 0.165 120.636 120.500 -0.049 0.000 2.189 75 R HA 0.065 4.405 4.340 0.001 0.000 0.203 75 R C 1.111 177.399 176.300 -0.020 0.000 1.012 75 R CA 1.268 57.352 56.100 -0.028 0.000 1.015 75 R CB -0.700 29.588 30.300 -0.020 0.000 0.938 75 R HN 0.116 nan 8.270 nan 0.000 0.472 76 K N 1.108 121.490 120.400 -0.029 0.000 2.437 76 K HA 0.140 4.460 4.320 0.001 0.000 0.198 76 K C 0.335 176.942 176.600 0.012 0.000 1.024 76 K CA 0.045 56.331 56.287 -0.002 0.000 1.148 76 K CB 0.428 32.929 32.500 0.001 0.000 0.860 76 K HN 0.236 nan 8.250 nan 0.000 0.515 77 Q N 2.370 122.157 119.800 -0.021 0.000 2.823 77 Q HA 0.006 4.347 4.340 0.001 0.000 0.370 77 Q C -0.646 175.358 176.000 0.007 0.000 1.110 77 Q CA -0.287 55.515 55.803 -0.002 0.000 0.990 77 Q CB 0.224 28.920 28.738 -0.068 0.000 1.383 77 Q HN 0.358 nan 8.270 nan 0.000 0.430 78 D N -1.017 119.397 120.400 0.022 0.000 2.361 78 D HA 0.007 4.648 4.640 0.001 0.000 0.239 78 D C 0.872 177.166 176.300 -0.010 0.000 1.200 78 D CA 0.063 54.069 54.000 0.010 0.000 0.915 78 D CB 1.024 41.837 40.800 0.020 0.000 1.170 78 D HN 0.137 nan 8.370 nan 0.000 0.444 79 A N 1.084 123.898 122.820 -0.009 0.000 1.948 79 A HA -0.266 4.054 4.320 0.001 0.000 0.220 79 A C 1.688 179.251 177.584 -0.035 0.000 1.177 79 A CA 1.998 54.021 52.037 -0.023 0.000 0.636 79 A CB -0.556 18.457 19.000 0.022 0.000 0.815 79 A HN 0.605 nan 8.150 nan 0.000 0.449 80 D N -0.565 119.836 120.400 0.002 0.000 2.097 80 D HA -0.060 4.580 4.640 0.001 0.000 0.195 80 D C 2.309 178.607 176.300 -0.004 0.000 0.989 80 D CA 1.546 55.559 54.000 0.022 0.000 0.827 80 D CB -0.316 40.506 40.800 0.036 0.000 0.966 80 D HN 0.356 nan 8.370 nan 0.000 0.456 81 S N -0.194 115.508 115.700 0.003 0.000 2.382 81 S HA -0.042 4.428 4.470 0.001 0.000 0.228 81 S C 2.051 176.534 174.600 -0.195 0.000 1.027 81 S CA 0.498 58.701 58.200 0.004 0.000 0.991 81 S CB -0.096 63.214 63.200 0.183 0.000 0.823 81 S HN 0.251 nan 8.310 nan 0.000 0.469 82 L N 1.007 122.086 121.223 -0.241 0.000 2.156 82 L HA -0.073 4.268 4.340 0.001 0.000 0.208 82 L C 2.722 179.070 176.870 -0.870 0.000 1.095 82 L CA 1.058 55.539 54.840 -0.599 0.000 0.770 82 L CB -0.528 41.116 42.059 -0.691 0.000 0.914 82 L HN 0.384 nan 8.230 nan 0.000 0.439 83 Q N 0.554 120.085 119.800 -0.448 0.000 2.079 83 Q HA -0.186 4.155 4.340 0.001 0.000 0.200 83 Q C 2.358 178.278 176.000 -0.132 0.000 0.974 83 Q CA 1.357 57.055 55.803 -0.174 0.000 0.840 83 Q CB 0.133 28.922 28.738 0.086 0.000 0.898 83 Q HN 0.392 nan 8.270 nan 0.000 0.430 84 R N -0.226 120.201 120.500 -0.122 0.000 2.092 84 R HA -0.084 4.256 4.340 0.001 0.000 0.231 84 R C 2.333 178.505 176.300 -0.212 0.000 1.119 84 R CA 1.041 57.090 56.100 -0.085 0.000 0.970 84 R CB -0.338 29.970 30.300 0.013 0.000 0.864 84 R HN 0.294 nan 8.270 nan 0.000 0.440 85 A N 0.697 123.239 122.820 -0.463 0.000 1.902 85 A HA -0.170 4.151 4.320 0.001 0.000 0.217 85 A C 1.640 179.144 177.584 -0.132 0.000 1.181 85 A CA 1.002 52.717 52.037 -0.537 0.000 0.623 85 A CB -0.650 17.792 19.000 -0.929 0.000 0.818 85 A HN 0.387 nan 8.150 nan 0.000 0.443 86 W N 0.348 121.583 121.300 -0.110 0.000 2.388 86 W HA -0.051 4.610 4.660 0.001 0.000 0.294 86 W C 2.498 179.127 176.519 0.183 0.000 1.212 86 W CA 1.484 58.857 57.345 0.048 0.000 1.271 86 W CB -1.558 27.776 29.460 -0.208 0.000 1.126 86 W HN 0.323 nan 8.180 nan 0.000 0.535 87 T N 0.803 115.507 114.554 0.250 0.000 2.708 87 T HA -0.144 4.206 4.350 0.001 0.000 0.266 87 T C 2.034 176.807 174.700 0.122 0.000 1.037 87 T CA 1.791 63.941 62.100 0.084 0.000 1.146 87 T CB -0.648 67.971 68.868 -0.415 0.000 0.865 87 T HN -0.155 nan 8.240 nan 0.000 0.435 88 V N 1.404 121.366 119.914 0.081 0.000 2.407 88 V HA -0.097 4.024 4.120 0.001 0.000 0.248 88 V C 2.834 179.057 176.094 0.215 0.000 1.055 88 V CA 1.894 64.266 62.300 0.120 0.000 1.049 88 V CB -1.310 30.570 31.823 0.094 0.000 0.662 88 V HN 0.605 nan 8.190 nan 0.000 0.455 89 G N -1.535 107.402 108.800 0.229 0.000 2.422 89 G HA2 -0.267 3.693 3.960 0.001 0.000 0.218 89 G HA3 -0.267 3.693 3.960 0.001 0.000 0.218 89 G C 1.351 176.423 174.900 0.287 0.000 1.146 89 G CA 0.495 45.742 45.100 0.245 0.000 0.769 89 G HN 0.596 nan 8.290 nan 0.000 0.547 90 W N -0.048 121.445 121.300 0.321 0.000 2.467 90 W HA 0.041 4.701 4.660 0.001 0.000 0.275 90 W C 2.625 179.222 176.519 0.130 0.000 1.239 90 W CA 0.180 57.643 57.345 0.197 0.000 1.266 90 W CB -0.232 29.221 29.460 -0.012 0.000 1.112 90 W HN 0.158 nan 8.180 nan 0.000 0.576 91 C N -0.978 118.470 119.300 0.248 0.000 2.425 91 C HA -0.165 4.296 4.460 0.001 0.000 0.277 91 C C 2.619 177.750 174.990 0.234 0.000 1.280 91 C CA 0.940 59.977 59.018 0.031 0.000 1.744 91 C CB -1.257 26.252 27.740 -0.384 0.000 1.989 91 C HN 0.142 nan 8.230 nan 0.000 0.491 92 V N 0.810 120.960 119.914 0.394 0.000 2.358 92 V HA -0.166 3.955 4.120 0.001 0.000 0.246 92 V C 2.524 178.782 176.094 0.273 0.000 1.047 92 V CA 1.784 64.325 62.300 0.400 0.000 1.035 92 V CB -0.630 31.332 31.823 0.231 0.000 0.658 92 V HN 0.500 nan 8.190 nan 0.000 0.452 93 E N 0.143 120.481 120.200 0.230 0.000 2.106 93 E HA -0.123 4.227 4.350 0.001 0.000 0.192 93 E C 2.215 178.964 176.600 0.249 0.000 0.984 93 E CA 1.004 57.535 56.400 0.218 0.000 0.806 93 E CB -0.249 29.561 29.700 0.185 0.000 0.750 93 E HN 0.521 nan 8.360 nan 0.000 0.458 94 L N 0.263 121.644 121.223 0.262 0.000 2.093 94 L HA -0.159 4.181 4.340 0.001 0.000 0.208 94 L C 2.523 179.445 176.870 0.085 0.000 1.085 94 L CA 0.448 55.393 54.840 0.174 0.000 0.755 94 L CB -0.381 41.745 42.059 0.111 0.000 0.904 94 L HN 0.146 nan 8.230 nan 0.000 0.435 95 L N 0.171 121.441 121.223 0.078 0.000 2.046 95 L HA -0.236 4.105 4.340 0.001 0.000 0.208 95 L C 2.571 179.242 176.870 -0.332 0.000 1.077 95 L CA 1.791 56.587 54.840 -0.074 0.000 0.747 95 L CB -0.572 41.559 42.059 0.119 0.000 0.896 95 L HN 0.227 nan 8.230 nan 0.000 0.432 96 Q N -0.070 119.721 119.800 -0.014 0.000 2.061 96 Q HA -0.193 4.148 4.340 0.001 0.000 0.204 96 Q C 2.155 178.184 176.000 0.049 0.000 0.984 96 Q CA 2.464 58.327 55.803 0.100 0.000 0.846 96 Q CB -0.569 28.313 28.738 0.240 0.000 0.902 96 Q HN 0.572 nan 8.270 nan 0.000 0.421 97 A N -0.090 122.779 122.820 0.082 0.000 1.940 97 A HA -0.156 4.165 4.320 0.001 0.000 0.219 97 A C 1.990 179.633 177.584 0.099 0.000 1.176 97 A CA 1.470 53.566 52.037 0.099 0.000 0.631 97 A CB -1.112 17.958 19.000 0.117 0.000 0.814 97 A HN 0.643 nan 8.150 nan 0.000 0.446 98 F N 0.326 120.200 119.950 -0.127 0.000 2.095 98 F HA -0.162 4.365 4.527 0.001 0.000 0.298 98 F C 1.769 177.538 175.800 -0.052 0.000 1.104 98 F CA 1.392 59.307 58.000 -0.142 0.000 1.232 98 F CB -0.752 38.075 39.000 -0.288 0.000 0.987 98 F HN 0.198 nan 8.300 nan 0.000 0.475 99 F N 0.720 120.452 119.950 -0.364 0.000 2.113 99 F HA -0.119 4.409 4.527 0.001 0.000 0.297 99 F C 2.384 178.058 175.800 -0.210 0.000 1.103 99 F CA 1.112 58.830 58.000 -0.471 0.000 1.248 99 F CB -1.477 37.291 39.000 -0.386 0.000 0.999 99 F HN -0.000 nan 8.300 nan 0.000 0.475 100 L N -0.804 120.484 121.223 0.108 0.000 2.017 100 L HA -0.196 4.144 4.340 0.001 0.000 0.208 100 L C 2.427 179.364 176.870 0.112 0.000 1.073 100 L CA 0.886 55.794 54.840 0.113 0.000 0.745 100 L CB -1.117 41.019 42.059 0.128 0.000 0.894 100 L HN -0.038 nan 8.230 nan 0.000 0.432 101 V N 0.360 120.350 119.914 0.126 0.000 2.343 101 V HA -0.299 3.822 4.120 0.001 0.000 0.247 101 V C 2.777 178.940 176.094 0.115 0.000 1.051 101 V CA 1.955 64.366 62.300 0.185 0.000 1.036 101 V CB -0.859 31.096 31.823 0.220 0.000 0.654 101 V HN 0.489 nan 8.190 nan 0.000 0.451 102 A N -0.415 122.430 122.820 0.041 0.000 1.929 102 A HA -0.201 4.119 4.320 0.001 0.000 0.216 102 A C 1.976 179.529 177.584 -0.051 0.000 1.176 102 A CA 1.786 53.815 52.037 -0.014 0.000 0.628 102 A CB -0.531 18.425 19.000 -0.073 0.000 0.816 102 A HN 0.527 nan 8.150 nan 0.000 0.444 103 D N 0.328 120.708 120.400 -0.033 0.000 2.144 103 D HA -0.101 4.540 4.640 0.001 0.000 0.200 103 D C 1.166 177.452 176.300 -0.023 0.000 0.978 103 D CA 1.172 55.155 54.000 -0.029 0.000 0.833 103 D CB -0.339 40.460 40.800 -0.002 0.000 0.961 103 D HN 0.351 nan 8.370 nan 0.000 0.470 104 D N 0.074 120.482 120.400 0.013 0.000 2.178 104 D HA -0.049 4.592 4.640 0.001 0.000 0.202 104 D C 2.233 178.430 176.300 -0.172 0.000 0.974 104 D CA 0.331 54.363 54.000 0.053 0.000 0.841 104 D CB 0.020 40.952 40.800 0.220 0.000 0.953 104 D HN 0.303 nan 8.370 nan 0.000 0.478 105 I N 0.184 120.503 120.570 -0.418 0.000 2.233 105 I HA -0.183 3.988 4.170 0.001 0.000 0.243 105 I C 2.460 178.359 176.117 -0.363 0.000 1.093 105 I CA 0.658 61.470 61.300 -0.812 0.000 1.380 105 I CB -0.187 37.474 38.000 -0.564 0.000 1.067 105 I HN -0.089 nan 8.210 nan 0.000 0.413 106 M N 0.894 120.380 119.600 -0.190 0.000 2.149 106 M HA -0.210 4.270 4.480 0.001 0.000 0.261 106 M C 1.077 177.339 176.300 -0.063 0.000 1.064 106 M CA 1.853 57.093 55.300 -0.101 0.000 1.102 106 M CB -0.645 31.915 32.600 -0.065 0.000 1.369 106 M HN 0.351 nan 8.290 nan 0.000 0.408 107 D N -1.701 118.671 120.400 -0.047 0.000 2.368 107 D HA 0.102 4.743 4.640 0.001 0.000 0.218 107 D C -0.045 176.268 176.300 0.023 0.000 1.112 107 D CA -0.029 53.968 54.000 -0.005 0.000 0.834 107 D CB -0.024 40.782 40.800 0.009 0.000 0.953 107 D HN 0.020 nan 8.370 nan 0.000 0.505 108 S N -0.662 115.049 115.700 0.018 0.000 3.631 108 S HA -0.194 4.276 4.470 0.001 0.000 0.366 108 S C 0.229 174.944 174.600 0.191 0.000 0.993 108 S CA 0.496 58.772 58.200 0.127 0.000 1.167 108 S CB -2.025 61.233 63.200 0.096 0.000 0.909 108 S HN 0.483 nan 8.310 nan 0.000 0.478 109 S N 0.064 115.891 115.700 0.212 0.000 2.600 109 S HA 0.419 4.889 4.470 0.001 0.000 0.265 109 S C 1.583 176.310 174.600 0.212 0.000 1.325 109 S CA -0.456 57.856 58.200 0.187 0.000 1.002 109 S CB 0.700 64.002 63.200 0.169 0.000 0.921 109 S HN 0.445 nan 8.310 nan 0.000 0.554 110 L N 0.479 121.769 121.223 0.112 0.000 2.362 110 L HA 0.175 4.515 4.340 0.001 0.000 0.204 110 L C 1.167 178.069 176.870 0.053 0.000 1.060 110 L CA 0.396 55.266 54.840 0.050 0.000 0.827 110 L CB -0.108 41.967 42.059 0.026 0.000 1.027 110 L HN 0.743 nan 8.230 nan 0.000 0.474 111 T N -1.705 112.894 114.554 0.074 0.000 2.901 111 T HA 0.706 5.057 4.350 0.001 0.000 0.293 111 T C -0.787 173.972 174.700 0.099 0.000 1.084 111 T CA -0.777 61.372 62.100 0.081 0.000 1.008 111 T CB 2.962 71.862 68.868 0.053 0.000 1.170 111 T HN 0.044 nan 8.240 nan 0.000 0.509 112 R N 0.137 120.698 120.500 0.102 0.000 2.561 112 R HA 0.573 4.914 4.340 0.001 0.000 0.266 112 R C -0.610 175.724 176.300 0.056 0.000 1.091 112 R CA -0.466 55.691 56.100 0.094 0.000 0.927 112 R CB 0.734 31.120 30.300 0.143 0.000 1.240 112 R HN 0.829 nan 8.270 nan 0.000 0.449 113 R N 3.209 123.726 120.500 0.028 0.000 3.516 113 R HA -0.250 4.090 4.340 0.001 0.000 0.271 113 R C 0.816 177.109 176.300 -0.010 0.000 1.098 113 R CA 1.251 57.347 56.100 -0.007 0.000 0.732 113 R CB -1.777 28.501 30.300 -0.037 0.000 1.152 113 R HN 1.279 nan 8.270 nan 0.000 0.455 114 G N -0.942 107.863 108.800 0.008 0.000 2.396 114 G HA2 -0.433 3.528 3.960 0.001 0.000 0.242 114 G HA3 -0.433 3.528 3.960 0.001 0.000 0.242 114 G C 0.174 175.086 174.900 0.019 0.000 1.069 114 G CA 0.757 45.862 45.100 0.008 0.000 0.633 114 G HN 0.627 nan 8.290 nan 0.000 0.517 115 Q N 0.583 120.395 119.800 0.019 0.000 2.199 115 Q HA 0.753 5.093 4.340 0.001 0.000 0.232 115 Q C 0.500 176.567 176.000 0.112 0.000 0.969 115 Q CA -1.085 54.748 55.803 0.050 0.000 0.925 115 Q CB 1.361 30.099 28.738 0.002 0.000 1.198 115 Q HN 0.424 nan 8.270 nan 0.000 0.494 116 I N 0.893 121.555 120.570 0.154 0.000 2.710 116 I HA -0.059 4.112 4.170 0.001 0.000 0.286 116 I C 0.019 176.280 176.117 0.240 0.000 1.181 116 I CA -0.574 60.812 61.300 0.144 0.000 1.430 116 I CB 0.294 38.356 38.000 0.104 0.000 1.367 116 I HN 0.685 nan 8.210 nan 0.000 0.577 117 C N 6.430 125.825 119.300 0.158 0.000 2.596 117 C HA -0.108 4.352 4.460 0.001 0.000 0.414 117 C C 1.823 176.968 174.990 0.259 0.000 1.396 117 C CA -0.338 58.833 59.018 0.254 0.000 1.698 117 C CB -0.361 27.528 27.740 0.249 0.000 2.572 117 C HN 0.995 nan 8.230 nan 0.000 0.604 118 W N 3.146 124.563 121.300 0.195 0.000 2.290 118 W HA -0.304 4.356 4.660 0.001 0.000 0.323 118 W C 2.010 178.513 176.519 -0.027 0.000 1.260 118 W CA 2.388 59.723 57.345 -0.016 0.000 1.266 118 W CB -0.492 29.015 29.460 0.079 0.000 1.149 118 W HN 0.996 nan 8.180 nan 0.000 0.482 119 Y N 0.763 121.045 120.300 -0.031 0.000 2.497 119 Y HA -0.064 4.486 4.550 0.001 0.000 0.292 119 Y C 2.137 177.928 175.900 -0.181 0.000 1.137 119 Y CA 1.387 59.370 58.100 -0.194 0.000 1.285 119 Y CB -1.366 37.076 38.460 -0.030 0.000 0.991 119 Y HN -0.016 nan 8.280 nan 0.000 0.556 120 Q N 1.364 120.698 119.800 -0.777 0.000 2.451 120 Q HA 0.061 4.401 4.340 0.001 0.000 0.206 120 Q C -0.033 175.746 176.000 -0.369 0.000 0.947 120 Q CA 0.450 55.852 55.803 -0.669 0.000 0.937 120 Q CB 0.120 28.522 28.738 -0.559 0.000 1.025 120 Q HN 0.573 nan 8.270 nan 0.000 0.511 121 K N 1.913 122.086 120.400 -0.378 0.000 2.298 121 K HA 0.203 4.523 4.320 0.001 0.000 0.280 121 K C -2.420 173.992 176.600 -0.313 0.000 1.032 121 K CA -1.678 54.411 56.287 -0.330 0.000 0.958 121 K CB 0.206 32.434 32.500 -0.453 0.000 0.978 121 K HN -0.135 nan 8.250 nan 0.000 0.472 122 P HA -0.094 nan 4.420 nan 0.000 0.261 122 P C 0.550 177.739 177.300 -0.186 0.000 1.183 122 P CA 1.021 64.024 63.100 -0.163 0.000 0.761 122 P CB 0.458 32.093 31.700 -0.108 0.000 0.785 123 G N 1.198 109.900 108.800 -0.163 0.000 2.176 123 G HA2 -0.257 3.703 3.960 0.001 0.000 0.253 123 G HA3 -0.257 3.703 3.960 0.001 0.000 0.253 123 G C 0.649 175.422 174.900 -0.212 0.000 0.979 123 G CA 0.256 45.264 45.100 -0.154 0.000 0.641 123 G HN 0.409 nan 8.290 nan 0.000 0.530 124 V N 0.141 119.871 119.914 -0.308 0.000 2.988 124 V HA 0.647 4.767 4.120 0.001 0.000 0.223 124 V C 2.593 178.554 176.094 -0.222 0.000 1.144 124 V CA 1.930 63.990 62.300 -0.399 0.000 1.242 124 V CB -0.773 30.546 31.823 -0.841 0.000 1.073 124 V HN 1.965 nan 8.190 nan 0.000 0.508 125 G N 0.714 109.404 108.800 -0.183 0.000 2.614 125 G HA2 -0.326 3.634 3.960 0.001 0.000 0.303 125 G HA3 -0.326 3.634 3.960 0.001 0.000 0.303 125 G C 0.688 175.623 174.900 0.058 0.000 1.270 125 G CA 0.618 45.709 45.100 -0.013 0.000 0.988 125 G HN 0.439 nan 8.290 nan 0.000 0.551 126 L N 1.105 122.361 121.223 0.055 0.000 2.549 126 L HA -0.003 4.338 4.340 0.001 0.000 0.230 126 L C 2.170 179.067 176.870 0.045 0.000 1.162 126 L CA 1.187 56.057 54.840 0.049 0.000 0.834 126 L CB -0.498 41.581 42.059 0.034 0.000 0.947 126 L HN 0.402 nan 8.230 nan 0.000 0.452 127 D N 0.769 121.184 120.400 0.024 0.000 2.263 127 D HA -0.122 4.519 4.640 0.001 0.000 0.208 127 D C 2.227 178.590 176.300 0.105 0.000 0.971 127 D CA 1.134 55.160 54.000 0.043 0.000 0.867 127 D CB 0.128 40.934 40.800 0.011 0.000 0.929 127 D HN 0.302 nan 8.370 nan 0.000 0.492 128 A N 0.469 123.359 122.820 0.116 0.000 2.131 128 A HA -0.155 4.165 4.320 0.001 0.000 0.220 128 A C 2.221 179.950 177.584 0.243 0.000 1.158 128 A CA 0.661 52.860 52.037 0.270 0.000 0.665 128 A CB -0.647 18.533 19.000 0.299 0.000 0.795 128 A HN 0.247 nan 8.150 nan 0.000 0.460 129 I N -0.496 120.167 120.570 0.154 0.000 2.252 129 I HA -0.246 3.925 4.170 0.001 0.000 0.245 129 I C 2.405 178.617 176.117 0.158 0.000 1.102 129 I CA 1.723 63.106 61.300 0.139 0.000 1.385 129 I CB -0.364 37.690 38.000 0.091 0.000 1.064 129 I HN 0.447 nan 8.210 nan 0.000 0.414 130 N N 0.841 119.624 118.700 0.138 0.000 2.216 130 N HA -0.183 4.558 4.740 0.001 0.000 0.183 130 N C 1.485 177.082 175.510 0.145 0.000 1.017 130 N CA 1.326 54.449 53.050 0.121 0.000 0.861 130 N CB -0.001 38.543 38.487 0.095 0.000 0.986 130 N HN 0.162 nan 8.380 nan 0.000 0.428 131 D N 0.201 120.723 120.400 0.203 0.000 2.123 131 D HA -0.138 4.503 4.640 0.001 0.000 0.196 131 D C 1.791 178.200 176.300 0.182 0.000 0.992 131 D CA 1.343 55.477 54.000 0.224 0.000 0.833 131 D CB -0.542 40.514 40.800 0.427 0.000 0.954 131 D HN 0.432 nan 8.370 nan 0.000 0.455 132 A N 1.498 124.463 122.820 0.241 0.000 1.883 132 A HA -0.217 4.103 4.320 0.001 0.000 0.217 132 A C 2.005 179.750 177.584 0.269 0.000 1.186 132 A CA 1.486 53.713 52.037 0.317 0.000 0.624 132 A CB -0.523 18.696 19.000 0.365 0.000 0.822 132 A HN 0.127 nan 8.150 nan 0.000 0.444 133 N N 0.116 118.922 118.700 0.177 0.000 2.149 133 N HA -0.104 4.636 4.740 0.001 0.000 0.188 133 N C 1.621 177.092 175.510 -0.065 0.000 1.019 133 N CA 1.284 54.340 53.050 0.011 0.000 0.857 133 N CB -0.497 38.022 38.487 0.054 0.000 0.997 133 N HN 0.523 nan 8.380 nan 0.000 0.426 134 L N 0.542 121.768 121.223 0.005 0.000 2.141 134 L HA -0.077 4.264 4.340 0.001 0.000 0.209 134 L C 2.189 179.036 176.870 -0.039 0.000 1.094 134 L CA 0.559 55.393 54.840 -0.009 0.000 0.763 134 L CB -0.314 41.758 42.059 0.022 0.000 0.908 134 L HN 0.119 nan 8.230 nan 0.000 0.437 135 L N -0.411 120.795 121.223 -0.027 0.000 2.046 135 L HA -0.246 4.095 4.340 0.001 0.000 0.208 135 L C 2.638 179.431 176.870 -0.128 0.000 1.077 135 L CA 1.440 56.262 54.840 -0.030 0.000 0.747 135 L CB -0.499 41.593 42.059 0.055 0.000 0.896 135 L HN 0.331 nan 8.230 nan 0.000 0.432 136 E N 0.407 120.414 120.200 -0.322 0.000 2.058 136 E HA -0.272 4.079 4.350 0.001 0.000 0.194 136 E C 2.197 178.700 176.600 -0.162 0.000 0.997 136 E CA 1.308 57.414 56.400 -0.490 0.000 0.801 136 E CB -0.020 29.028 29.700 -1.086 0.000 0.746 136 E HN 0.462 nan 8.360 nan 0.000 0.450 137 A N 0.500 123.268 122.820 -0.087 0.000 1.933 137 A HA -0.193 4.127 4.320 0.001 0.000 0.218 137 A C 2.455 180.051 177.584 0.019 0.000 1.175 137 A CA 1.381 53.443 52.037 0.042 0.000 0.628 137 A CB -0.906 18.097 19.000 0.006 0.000 0.814 137 A HN 0.537 nan 8.150 nan 0.000 0.444 138 C N -0.706 118.563 119.300 -0.052 0.000 2.411 138 C HA -0.098 4.362 4.460 0.001 0.000 0.279 138 C C 2.502 177.410 174.990 -0.137 0.000 1.288 138 C CA 0.851 59.829 59.018 -0.068 0.000 1.764 138 C CB -1.459 26.242 27.740 -0.065 0.000 1.974 138 C HN 0.640 nan 8.230 nan 0.000 0.498 139 I N -0.204 120.208 120.570 -0.262 0.000 2.118 139 I HA -0.280 3.890 4.170 0.001 0.000 0.241 139 I C 2.222 177.980 176.117 -0.599 0.000 1.070 139 I CA 2.047 63.023 61.300 -0.540 0.000 1.327 139 I CB -0.498 36.966 38.000 -0.893 0.000 1.034 139 I HN 0.325 nan 8.210 nan 0.000 0.405 140 Y N 0.309 120.535 120.300 -0.122 0.000 2.373 140 Y HA -0.077 4.474 4.550 0.001 0.000 0.293 140 Y C 2.609 178.510 175.900 0.001 0.000 1.129 140 Y CA 0.698 58.760 58.100 -0.064 0.000 1.226 140 Y CB -0.520 37.911 38.460 -0.049 0.000 1.000 140 Y HN 0.008 nan 8.280 nan 0.000 0.549 141 R N -0.003 120.542 120.500 0.075 0.000 2.075 141 R HA -0.123 4.217 4.340 0.001 0.000 0.232 141 R C 2.084 178.427 176.300 0.072 0.000 1.126 141 R CA 1.464 57.604 56.100 0.067 0.000 0.963 141 R CB -0.574 29.744 30.300 0.030 0.000 0.858 141 R HN 0.346 nan 8.270 nan 0.000 0.435 142 L N 0.593 121.840 121.223 0.041 0.000 2.046 142 L HA -0.190 4.151 4.340 0.001 0.000 0.208 142 L C 2.401 179.384 176.870 0.189 0.000 1.077 142 L CA 1.202 56.115 54.840 0.121 0.000 0.747 142 L CB -0.454 41.606 42.059 0.003 0.000 0.896 142 L HN 0.211 nan 8.230 nan 0.000 0.432 143 L N -0.116 121.162 121.223 0.091 0.000 2.083 143 L HA -0.251 4.090 4.340 0.001 0.000 0.209 143 L C 2.722 179.792 176.870 0.334 0.000 1.083 143 L CA 1.402 56.366 54.840 0.206 0.000 0.752 143 L CB -0.482 41.667 42.059 0.151 0.000 0.899 143 L HN 0.289 nan 8.230 nan 0.000 0.433 144 K N 0.644 121.215 120.400 0.284 0.000 2.025 144 K HA -0.151 4.169 4.320 0.001 0.000 0.207 144 K C 2.161 178.745 176.600 -0.027 0.000 1.049 144 K CA 1.141 57.516 56.287 0.147 0.000 0.933 144 K CB -0.027 32.569 32.500 0.162 0.000 0.714 144 K HN 0.215 nan 8.250 nan 0.000 0.438 145 L N -0.234 121.000 121.223 0.019 0.000 2.083 145 L HA -0.172 4.168 4.340 0.001 0.000 0.209 145 L C 1.737 178.465 176.870 -0.238 0.000 1.083 145 L CA 1.270 56.042 54.840 -0.113 0.000 0.752 145 L CB -0.204 41.791 42.059 -0.107 0.000 0.899 145 L HN 0.259 nan 8.230 nan 0.000 0.433 146 Y N -2.754 117.537 120.300 -0.016 0.000 2.498 146 Y HA 0.064 4.614 4.550 0.001 0.000 0.259 146 Y C 1.861 177.755 175.900 -0.009 0.000 1.086 146 Y CA -0.011 58.090 58.100 0.001 0.000 1.287 146 Y CB 0.301 38.789 38.460 0.047 0.000 1.146 146 Y HN 0.094 nan 8.280 nan 0.000 0.523 147 C N -0.978 118.389 119.300 0.112 0.000 3.386 147 C HA 0.255 4.716 4.460 0.001 0.000 0.279 147 C C 2.276 177.076 174.990 -0.316 0.000 1.508 147 C CA -0.671 58.365 59.018 0.031 0.000 1.801 147 C CB -0.648 27.269 27.740 0.295 0.000 2.798 147 C HN 0.411 nan 8.230 nan 0.000 0.605 148 R N 1.923 122.089 120.500 -0.557 0.000 2.117 148 R HA -0.190 4.151 4.340 0.001 0.000 0.243 148 R C 1.523 177.458 176.300 -0.608 0.000 1.143 148 R CA 1.777 57.268 56.100 -1.015 0.000 0.968 148 R CB 0.099 30.048 30.300 -0.585 0.000 0.863 148 R HN 0.507 nan 8.270 nan 0.000 0.444 149 E N -0.200 119.795 120.200 -0.341 0.000 2.385 149 E HA -0.012 4.338 4.350 0.001 0.000 0.194 149 E C -0.081 176.394 176.600 -0.208 0.000 1.013 149 E CA 0.192 56.460 56.400 -0.220 0.000 0.866 149 E CB 0.285 29.895 29.700 -0.150 0.000 0.832 149 E HN 0.206 nan 8.360 nan 0.000 0.500 150 Q N 0.794 120.419 119.800 -0.292 0.000 2.392 150 Q HA 0.029 4.369 4.340 0.001 0.000 0.262 150 Q C -1.627 174.140 176.000 -0.388 0.000 1.003 150 Q CA -1.240 54.292 55.803 -0.452 0.000 0.888 150 Q CB 0.020 28.179 28.738 -0.965 0.000 1.260 150 Q HN 0.102 nan 8.270 nan 0.000 0.435 151 P HA -0.105 nan 4.420 nan 0.000 0.233 151 P C 0.347 177.640 177.300 -0.011 0.000 1.167 151 P CA 1.110 64.156 63.100 -0.089 0.000 0.770 151 P CB 0.033 31.736 31.700 0.005 0.000 0.837 152 Y N -4.425 115.956 120.300 0.134 0.000 2.485 152 Y HA 0.247 4.797 4.550 0.001 0.000 0.260 152 Y C 2.142 178.109 175.900 0.111 0.000 1.173 152 Y CA -1.637 56.529 58.100 0.110 0.000 1.252 152 Y CB -1.606 36.953 38.460 0.164 0.000 1.123 152 Y HN -0.251 nan 8.280 nan 0.000 0.524 153 Y N 1.831 122.079 120.300 -0.087 0.000 2.014 153 Y HA -0.318 4.233 4.550 0.001 0.000 0.272 153 Y C 2.244 178.182 175.900 0.062 0.000 1.164 153 Y CA 2.084 60.188 58.100 0.007 0.000 1.114 153 Y CB -0.776 37.647 38.460 -0.062 0.000 0.961 153 Y HN 0.317 nan 8.280 nan 0.000 0.489 154 L N 1.218 122.381 121.223 -0.099 0.000 2.079 154 L HA -0.235 4.105 4.340 0.001 0.000 0.210 154 L C 1.922 178.699 176.870 -0.155 0.000 1.081 154 L CA 2.022 56.746 54.840 -0.193 0.000 0.752 154 L CB -1.153 40.861 42.059 -0.075 0.000 0.896 154 L HN 0.268 nan 8.230 nan 0.000 0.433 155 N N -0.381 118.223 118.700 -0.161 0.000 2.120 155 N HA -0.154 4.587 4.740 0.001 0.000 0.188 155 N C 1.906 177.226 175.510 -0.317 0.000 1.024 155 N CA 1.684 54.493 53.050 -0.401 0.000 0.852 155 N CB -0.279 37.727 38.487 -0.801 0.000 1.003 155 N HN 0.410 nan 8.380 nan 0.000 0.424 156 L N 0.632 121.818 121.223 -0.061 0.000 2.056 156 L HA -0.046 4.294 4.340 0.001 0.000 0.207 156 L C 2.214 179.260 176.870 0.293 0.000 1.078 156 L CA 0.703 55.654 54.840 0.185 0.000 0.749 156 L CB -0.321 41.934 42.059 0.325 0.000 0.901 156 L HN 0.103 nan 8.230 nan 0.000 0.433 157 I N -0.131 120.505 120.570 0.110 0.000 2.142 157 I HA -0.301 3.870 4.170 0.001 0.000 0.240 157 I C 2.472 178.724 176.117 0.226 0.000 1.078 157 I CA 1.471 62.877 61.300 0.177 0.000 1.343 157 I CB -0.282 37.662 38.000 -0.093 0.000 1.046 157 I HN 0.301 nan 8.210 nan 0.000 0.405 158 E N 0.371 120.620 120.200 0.081 0.000 2.153 158 E HA -0.253 4.097 4.350 0.001 0.000 0.194 158 E C 2.088 178.788 176.600 0.167 0.000 0.988 158 E CA 1.078 57.528 56.400 0.083 0.000 0.811 158 E CB -0.124 29.579 29.700 0.006 0.000 0.746 158 E HN 0.311 nan 8.360 nan 0.000 0.466 159 L N 0.110 121.438 121.223 0.175 0.000 2.027 159 L HA -0.120 4.221 4.340 0.001 0.000 0.206 159 L C 1.972 178.976 176.870 0.223 0.000 1.074 159 L CA 1.622 56.596 54.840 0.224 0.000 0.745 159 L CB -0.515 41.642 42.059 0.163 0.000 0.898 159 L HN -0.021 nan 8.230 nan 0.000 0.433 160 F N -0.595 119.513 119.950 0.263 0.000 2.171 160 F HA -0.206 4.321 4.527 0.001 0.000 0.300 160 F C 2.254 178.272 175.800 0.363 0.000 1.090 160 F CA 1.603 59.778 58.000 0.291 0.000 1.293 160 F CB -0.482 38.623 39.000 0.175 0.000 1.013 160 F HN 0.038 nan 8.300 nan 0.000 0.486 161 L N -0.552 120.962 121.223 0.485 0.000 1.994 161 L HA -0.256 4.085 4.340 0.001 0.000 0.208 161 L C 2.572 179.615 176.870 0.289 0.000 1.071 161 L CA 1.676 56.718 54.840 0.336 0.000 0.745 161 L CB -0.816 41.344 42.059 0.168 0.000 0.892 161 L HN 0.181 nan 8.230 nan 0.000 0.431 162 Q N -0.161 119.785 119.800 0.244 0.000 2.084 162 Q HA -0.204 4.137 4.340 0.001 0.000 0.202 162 Q C 2.242 178.329 176.000 0.147 0.000 0.978 162 Q CA 2.120 58.034 55.803 0.185 0.000 0.844 162 Q CB 0.058 28.891 28.738 0.159 0.000 0.898 162 Q HN 0.422 nan 8.270 nan 0.000 0.426 163 S N 0.255 116.136 115.700 0.301 0.000 2.382 163 S HA -0.125 4.345 4.470 0.001 0.000 0.228 163 S C 2.055 176.879 174.600 0.373 0.000 1.027 163 S CA 1.247 59.688 58.200 0.403 0.000 0.991 163 S CB -0.176 63.349 63.200 0.542 0.000 0.823 163 S HN 0.362 nan 8.310 nan 0.000 0.469 164 S N 0.515 116.483 115.700 0.446 0.000 2.355 164 S HA -0.085 4.385 4.470 0.001 0.000 0.222 164 S C 1.640 176.449 174.600 0.348 0.000 1.031 164 S CA 1.135 59.662 58.200 0.545 0.000 0.993 164 S CB -0.494 63.045 63.200 0.564 0.000 0.859 164 S HN 0.632 nan 8.310 nan 0.000 0.453 165 Y N 2.264 122.666 120.300 0.170 0.000 2.097 165 Y HA -0.232 4.318 4.550 0.001 0.000 0.282 165 Y C 2.443 178.368 175.900 0.041 0.000 1.152 165 Y CA 1.864 60.017 58.100 0.088 0.000 1.136 165 Y CB -0.786 37.705 38.460 0.051 0.000 0.975 165 Y HN 0.212 nan 8.280 nan 0.000 0.498 166 Q N -0.725 118.990 119.800 -0.142 0.000 2.096 166 Q HA -0.186 4.154 4.340 0.001 0.000 0.204 166 Q C 2.182 178.121 176.000 -0.102 0.000 0.982 166 Q CA 2.761 58.456 55.803 -0.180 0.000 0.850 166 Q CB -0.268 28.256 28.738 -0.358 0.000 0.901 166 Q HN 0.489 nan 8.270 nan 0.000 0.422 167 T N 0.514 115.002 114.554 -0.111 0.000 2.746 167 T HA -0.167 4.184 4.350 0.001 0.000 0.267 167 T C 1.385 175.898 174.700 -0.311 0.000 1.039 167 T CA 1.553 63.484 62.100 -0.283 0.000 1.142 167 T CB -0.188 68.212 68.868 -0.781 0.000 0.866 167 T HN 0.355 nan 8.240 nan 0.000 0.444 168 E N 0.369 120.430 120.200 -0.232 0.000 2.106 168 E HA -0.044 4.307 4.350 0.001 0.000 0.192 168 E C 2.130 178.608 176.600 -0.203 0.000 0.984 168 E CA 0.601 56.900 56.400 -0.170 0.000 0.806 168 E CB -0.086 29.601 29.700 -0.023 0.000 0.750 168 E HN 0.271 nan 8.360 nan 0.000 0.458 169 I N 0.749 121.126 120.570 -0.321 0.000 2.315 169 I HA -0.122 4.048 4.170 0.001 0.000 0.248 169 I C 2.366 178.328 176.117 -0.258 0.000 1.117 169 I CA 1.301 62.382 61.300 -0.365 0.000 1.404 169 I CB -1.274 36.356 38.000 -0.616 0.000 1.071 169 I HN 0.133 nan 8.210 nan 0.000 0.419 170 G N -0.258 108.446 108.800 -0.158 0.000 2.422 170 G HA2 -0.296 3.665 3.960 0.001 0.000 0.218 170 G HA3 -0.296 3.665 3.960 0.001 0.000 0.218 170 G C 1.543 176.385 174.900 -0.097 0.000 1.140 170 G CA 0.729 45.788 45.100 -0.069 0.000 0.775 170 G HN 0.372 nan 8.290 nan 0.000 0.545 171 Q N 0.534 120.255 119.800 -0.132 0.000 2.123 171 Q HA -0.034 4.306 4.340 0.001 0.000 0.199 171 Q C 2.493 178.443 176.000 -0.083 0.000 0.966 171 Q CA 2.070 57.805 55.803 -0.114 0.000 0.845 171 Q CB -0.695 27.955 28.738 -0.146 0.000 0.907 171 Q HN 0.343 nan 8.270 nan 0.000 0.439 172 T N 0.995 115.492 114.554 -0.094 0.000 2.708 172 T HA -0.144 4.207 4.350 0.001 0.000 0.266 172 T C 1.569 176.233 174.700 -0.060 0.000 1.037 172 T CA 1.253 63.311 62.100 -0.071 0.000 1.146 172 T CB -0.408 68.409 68.868 -0.084 0.000 0.865 172 T HN 0.194 nan 8.240 nan 0.000 0.435 173 L N 1.537 122.710 121.223 -0.084 0.000 2.012 173 L HA -0.115 4.225 4.340 0.001 0.000 0.210 173 L C 2.195 179.052 176.870 -0.021 0.000 1.073 173 L CA 1.855 56.657 54.840 -0.063 0.000 0.748 173 L CB -0.766 41.236 42.059 -0.096 0.000 0.891 173 L HN 0.150 nan 8.230 nan 0.000 0.431 174 D N -1.105 119.279 120.400 -0.026 0.000 2.117 174 D HA -0.193 4.447 4.640 0.001 0.000 0.197 174 D C 2.274 178.589 176.300 0.024 0.000 0.987 174 D CA 1.222 55.221 54.000 -0.002 0.000 0.829 174 D CB -0.070 40.719 40.800 -0.019 0.000 0.961 174 D HN 0.355 nan 8.370 nan 0.000 0.460 175 L N -0.259 120.968 121.223 0.006 0.000 2.093 175 L HA -0.113 4.228 4.340 0.001 0.000 0.208 175 L C 2.457 179.347 176.870 0.033 0.000 1.085 175 L CA 0.547 55.397 54.840 0.017 0.000 0.755 175 L CB -0.254 41.804 42.059 -0.003 0.000 0.904 175 L HN 0.148 nan 8.230 nan 0.000 0.435 176 L N -1.152 120.087 121.223 0.027 0.000 2.179 176 L HA -0.114 4.226 4.340 0.001 0.000 0.208 176 L C 2.485 179.398 176.870 0.073 0.000 1.096 176 L CA 0.984 55.846 54.840 0.036 0.000 0.779 176 L CB -0.594 41.476 42.059 0.017 0.000 0.922 176 L HN 0.225 nan 8.230 nan 0.000 0.443 177 T N -0.431 114.185 114.554 0.103 0.000 2.851 177 T HA 0.049 4.399 4.350 0.001 0.000 0.262 177 T C 1.017 175.904 174.700 0.311 0.000 1.043 177 T CA 1.148 63.366 62.100 0.197 0.000 1.140 177 T CB -0.004 68.979 68.868 0.191 0.000 0.872 177 T HN 0.311 nan 8.240 nan 0.000 0.446 178 A N 2.182 125.155 122.820 0.255 0.000 3.204 178 A HA 0.586 4.907 4.320 0.001 0.000 0.327 178 A C -2.782 174.887 177.584 0.141 0.000 0.998 178 A CA -1.481 50.726 52.037 0.284 0.000 0.891 178 A CB 0.170 19.376 19.000 0.344 0.000 1.061 178 A HN 0.159 nan 8.150 nan 0.000 0.478 179 P HA 0.009 nan 4.420 nan 0.000 0.264 179 P C -0.240 177.088 177.300 0.046 0.000 1.183 179 P CA 0.277 63.410 63.100 0.054 0.000 0.763 179 P CB 0.472 32.194 31.700 0.037 0.000 0.807 180 Q N 2.753 122.573 119.800 0.033 0.000 2.348 180 Q HA 0.080 4.420 4.340 0.001 0.000 0.280 180 Q C 1.443 177.454 176.000 0.018 0.000 1.239 180 Q CA 1.499 57.316 55.803 0.025 0.000 0.967 180 Q CB -0.862 27.886 28.738 0.016 0.000 1.307 180 Q HN 0.898 nan 8.270 nan 0.000 0.441 181 G N 3.270 112.081 108.800 0.017 0.000 2.981 181 G HA2 -0.227 3.733 3.960 0.001 0.000 0.199 181 G HA3 -0.227 3.733 3.960 0.001 0.000 0.199 181 G C 0.103 175.006 174.900 0.005 0.000 1.586 181 G CA -0.587 44.518 45.100 0.008 0.000 1.162 181 G HN 0.530 nan 8.290 nan 0.000 0.538 182 N N 2.027 120.731 118.700 0.006 0.000 2.440 182 N HA 0.281 5.022 4.740 0.001 0.000 0.265 182 N C 1.018 176.515 175.510 -0.020 0.000 1.239 182 N CA 0.990 54.036 53.050 -0.006 0.000 0.909 182 N CB 1.578 40.063 38.487 -0.003 0.000 1.066 182 N HN 1.066 nan 8.380 nan 0.000 0.474 183 V N -1.126 118.763 119.914 -0.042 0.000 2.993 183 V HA 0.148 4.269 4.120 0.001 0.000 0.377 183 V C 0.412 176.405 176.094 -0.168 0.000 1.318 183 V CA -0.778 61.473 62.300 -0.081 0.000 1.312 183 V CB -0.220 31.584 31.823 -0.032 0.000 1.342 183 V HN 0.287 nan 8.190 nan 0.000 0.544 184 D N 1.360 121.661 120.400 -0.165 0.000 2.357 184 D HA 0.116 4.756 4.640 0.001 0.000 0.265 184 D C 1.083 177.180 176.300 -0.339 0.000 1.334 184 D CA 0.308 54.212 54.000 -0.161 0.000 0.984 184 D CB 0.701 41.447 40.800 -0.090 0.000 1.077 184 D HN 0.491 nan 8.370 nan 0.000 0.514 185 L N 3.271 124.313 121.223 -0.302 0.000 2.549 185 L HA -0.099 4.242 4.340 0.001 0.000 0.229 185 L C 2.247 179.035 176.870 -0.136 0.000 1.158 185 L CA -0.019 54.584 54.840 -0.396 0.000 0.842 185 L CB -0.001 41.955 42.059 -0.172 0.000 0.952 185 L HN 0.299 nan 8.230 nan 0.000 0.452 186 V N 0.592 120.470 119.914 -0.060 0.000 2.490 186 V HA -0.241 3.879 4.120 0.001 0.000 0.250 186 V C 2.403 178.520 176.094 0.039 0.000 1.061 186 V CA 1.786 64.088 62.300 0.003 0.000 1.064 186 V CB -0.662 31.158 31.823 -0.005 0.000 0.670 186 V HN 0.625 nan 8.190 nan 0.000 0.461 187 R N -1.005 119.517 120.500 0.037 0.000 2.310 187 R HA 0.066 4.407 4.340 0.001 0.000 0.202 187 R C 0.577 177.086 176.300 0.348 0.000 0.933 187 R CA 0.220 56.409 56.100 0.148 0.000 1.054 187 R CB -0.305 30.076 30.300 0.134 0.000 0.985 187 R HN 0.324 nan 8.270 nan 0.000 0.489 188 F N 3.594 123.577 119.950 0.054 0.000 2.705 188 F HA 0.099 4.627 4.527 0.001 0.000 0.355 188 F C 0.920 176.740 175.800 0.034 0.000 1.172 188 F CA -0.915 57.118 58.000 0.055 0.000 1.332 188 F CB -0.896 38.124 39.000 0.033 0.000 1.621 188 F HN -0.027 nan 8.300 nan 0.000 0.605 189 T N -3.915 110.765 114.554 0.209 0.000 2.874 189 T HA 0.182 4.532 4.350 0.001 0.000 0.281 189 T C 1.346 176.113 174.700 0.113 0.000 0.994 189 T CA -0.594 61.578 62.100 0.119 0.000 1.015 189 T CB 1.811 70.737 68.868 0.097 0.000 1.028 189 T HN 0.434 nan 8.240 nan 0.000 0.523 190 E N 0.605 120.848 120.200 0.072 0.000 2.077 190 E HA -0.144 4.207 4.350 0.001 0.000 0.193 190 E C 1.960 178.660 176.600 0.166 0.000 0.989 190 E CA 1.058 57.518 56.400 0.099 0.000 0.800 190 E CB -0.031 29.697 29.700 0.047 0.000 0.746 190 E HN 0.667 nan 8.360 nan 0.000 0.452 191 K N -0.005 120.467 120.400 0.120 0.000 2.148 191 K HA -0.161 4.159 4.320 0.001 0.000 0.204 191 K C 2.289 178.960 176.600 0.118 0.000 1.050 191 K CA 1.061 57.416 56.287 0.114 0.000 0.942 191 K CB -0.045 32.505 32.500 0.083 0.000 0.724 191 K HN -0.066 nan 8.250 nan 0.000 0.446 192 R N 0.538 121.112 120.500 0.123 0.000 2.090 192 R HA -0.141 4.200 4.340 0.001 0.000 0.228 192 R C 2.009 178.374 176.300 0.108 0.000 1.110 192 R CA 1.316 57.480 56.100 0.107 0.000 0.973 192 R CB -0.857 29.514 30.300 0.119 0.000 0.869 192 R HN 0.240 nan 8.270 nan 0.000 0.440 193 Y N 1.071 121.393 120.300 0.037 0.000 2.145 193 Y HA -0.132 4.419 4.550 0.001 0.000 0.286 193 Y C 1.626 177.567 175.900 0.069 0.000 1.145 193 Y CA 2.015 60.132 58.100 0.027 0.000 1.148 193 Y CB -0.007 38.465 38.460 0.020 0.000 0.981 193 Y HN 0.020 nan 8.280 nan 0.000 0.507 194 K N -0.764 119.706 120.400 0.117 0.000 2.097 194 K HA -0.150 4.171 4.320 0.001 0.000 0.205 194 K C 2.513 179.125 176.600 0.019 0.000 1.050 194 K CA 1.275 57.596 56.287 0.056 0.000 0.938 194 K CB -0.313 32.287 32.500 0.167 0.000 0.718 194 K HN 0.206 nan 8.250 nan 0.000 0.442 195 S N 0.986 116.726 115.700 0.068 0.000 2.383 195 S HA -0.042 4.428 4.470 0.001 0.000 0.227 195 S C 1.877 176.564 174.600 0.145 0.000 1.026 195 S CA 0.772 59.057 58.200 0.141 0.000 0.981 195 S CB -0.095 63.174 63.200 0.114 0.000 0.818 195 S HN 0.172 nan 8.310 nan 0.000 0.472 196 I N 0.772 121.345 120.570 0.005 0.000 2.252 196 I HA -0.125 4.045 4.170 0.001 0.000 0.245 196 I C 2.171 178.265 176.117 -0.038 0.000 1.102 196 I CA 0.859 62.143 61.300 -0.027 0.000 1.385 196 I CB -0.319 37.625 38.000 -0.094 0.000 1.064 196 I HN 0.173 nan 8.210 nan 0.000 0.414 197 V N 1.049 120.866 119.914 -0.162 0.000 2.343 197 V HA -0.317 3.804 4.120 0.001 0.000 0.247 197 V C 2.510 178.612 176.094 0.012 0.000 1.051 197 V CA 1.957 64.180 62.300 -0.129 0.000 1.036 197 V CB -0.715 30.948 31.823 -0.265 0.000 0.654 197 V HN 0.423 nan 8.190 nan 0.000 0.451 198 K N -0.802 119.613 120.400 0.024 0.000 1.985 198 K HA -0.207 4.113 4.320 0.001 0.000 0.210 198 K C 2.234 178.821 176.600 -0.022 0.000 1.047 198 K CA 2.086 58.375 56.287 0.003 0.000 0.932 198 K CB -0.332 32.142 32.500 -0.043 0.000 0.716 198 K HN 0.465 nan 8.250 nan 0.000 0.439 199 Y N 0.761 121.080 120.300 0.031 0.000 2.153 199 Y HA -0.083 4.467 4.550 0.001 0.000 0.289 199 Y C 2.496 178.402 175.900 0.011 0.000 1.127 199 Y CA 1.519 59.620 58.100 0.001 0.000 1.131 199 Y CB -0.081 38.329 38.460 -0.083 0.000 0.995 199 Y HN 0.049 nan 8.280 nan 0.000 0.505 200 K N -0.936 119.548 120.400 0.140 0.000 2.155 200 K HA -0.089 4.232 4.320 0.001 0.000 0.203 200 K C 1.119 177.818 176.600 0.164 0.000 1.052 200 K CA 1.802 58.123 56.287 0.057 0.000 0.948 200 K CB 0.074 32.575 32.500 0.001 0.000 0.728 200 K HN 0.281 nan 8.250 nan 0.000 0.448 201 T N -0.841 113.833 114.554 0.200 0.000 3.174 201 T HA 0.187 4.538 4.350 0.001 0.000 0.252 201 T C 1.685 176.485 174.700 0.166 0.000 0.984 201 T CA 0.332 62.579 62.100 0.244 0.000 1.113 201 T CB -0.056 68.945 68.868 0.220 0.000 1.088 201 T HN 0.203 nan 8.240 nan 0.000 0.442 202 A N 1.333 124.277 122.820 0.206 0.000 1.892 202 A HA -0.065 4.256 4.320 0.001 0.000 0.218 202 A C 1.966 179.678 177.584 0.213 0.000 1.188 202 A CA 1.652 53.836 52.037 0.246 0.000 0.631 202 A CB -1.091 18.004 19.000 0.158 0.000 0.822 202 A HN 0.424 nan 8.150 nan 0.000 0.447 203 F N -0.226 119.786 119.950 0.104 0.000 2.046 203 F HA -0.246 4.282 4.527 0.001 0.000 0.297 203 F C 2.366 178.292 175.800 0.210 0.000 1.123 203 F CA 2.383 60.474 58.000 0.152 0.000 1.199 203 F CB -0.540 38.511 39.000 0.086 0.000 0.972 203 F HN 0.482 nan 8.300 nan 0.000 0.474 204 Y N -1.050 119.461 120.300 0.351 0.000 2.457 204 Y HA 0.104 4.654 4.550 0.001 0.000 0.292 204 Y C 2.008 177.922 175.900 0.022 0.000 1.125 204 Y CA 1.034 59.274 58.100 0.233 0.000 1.254 204 Y CB -1.122 37.544 38.460 0.344 0.000 1.012 204 Y HN -0.037 nan 8.280 nan 0.000 0.555 205 S N -0.214 114.964 115.700 -0.870 0.000 2.406 205 S HA 0.080 4.550 4.470 0.001 0.000 0.224 205 S C 1.130 175.105 174.600 -1.041 0.000 1.030 205 S CA 1.164 58.698 58.200 -1.109 0.000 0.958 205 S CB -0.297 62.211 63.200 -1.153 0.000 0.811 205 S HN 0.510 nan 8.310 nan 0.000 0.489 206 F N -1.533 118.262 119.950 -0.259 0.000 2.637 206 F HA 0.342 4.869 4.527 0.001 0.000 0.284 206 F C 1.796 177.523 175.800 -0.122 0.000 1.105 206 F CA -0.425 57.475 58.000 -0.167 0.000 1.356 206 F CB -0.239 38.696 39.000 -0.109 0.000 1.096 206 F HN 0.120 nan 8.300 nan 0.000 0.616 207 Y N 0.822 121.029 120.300 -0.156 0.000 2.201 207 Y HA -0.043 4.508 4.550 0.001 0.000 0.292 207 Y C 2.267 177.993 175.900 -0.291 0.000 1.119 207 Y CA 1.035 58.964 58.100 -0.286 0.000 1.127 207 Y CB -0.738 37.342 38.460 -0.634 0.000 1.019 207 Y HN -0.003 nan 8.280 nan 0.000 0.514 208 L N 1.566 122.511 121.223 -0.463 0.000 1.991 208 L HA -0.193 4.147 4.340 0.001 0.000 0.221 208 L C -0.900 175.740 176.870 -0.383 0.000 1.079 208 L CA 2.669 57.265 54.840 -0.407 0.000 0.778 208 L CB -2.007 39.959 42.059 -0.155 0.000 0.893 208 L HN 0.139 nan 8.230 nan 0.000 0.437 209 P HA -0.186 nan 4.420 nan 0.000 0.214 209 P C 2.057 179.226 177.300 -0.219 0.000 1.163 209 P CA 1.670 64.640 63.100 -0.216 0.000 0.889 209 P CB -0.159 31.412 31.700 -0.216 0.000 0.790 210 I N -0.702 119.713 120.570 -0.259 0.000 2.315 210 I HA -0.146 4.024 4.170 0.001 0.000 0.248 210 I C 2.246 178.180 176.117 -0.305 0.000 1.117 210 I CA 1.427 62.573 61.300 -0.256 0.000 1.404 210 I CB -1.909 35.949 38.000 -0.237 0.000 1.071 210 I HN -0.098 nan 8.210 nan 0.000 0.419 211 A N 0.958 123.498 122.820 -0.467 0.000 1.933 211 A HA -0.126 4.194 4.320 0.001 0.000 0.218 211 A C 2.585 180.088 177.584 -0.135 0.000 1.175 211 A CA 1.966 53.746 52.037 -0.428 0.000 0.628 211 A CB -0.705 17.782 19.000 -0.856 0.000 0.814 211 A HN 0.405 nan 8.150 nan 0.000 0.444 212 A N -0.085 122.671 122.820 -0.106 0.000 1.877 212 A HA 0.162 4.483 4.320 0.001 0.000 0.216 212 A C 2.543 180.127 177.584 0.001 0.000 1.186 212 A CA 2.163 54.225 52.037 0.042 0.000 0.620 212 A CB -1.133 17.877 19.000 0.016 0.000 0.822 212 A HN 1.082 nan 8.150 nan 0.000 0.443 213 A N -0.533 122.254 122.820 -0.056 0.000 1.883 213 A HA -0.173 4.148 4.320 0.001 0.000 0.217 213 A C 2.283 179.855 177.584 -0.021 0.000 1.186 213 A CA 1.977 54.008 52.037 -0.011 0.000 0.624 213 A CB -0.605 18.382 19.000 -0.022 0.000 0.822 213 A HN 0.545 nan 8.150 nan 0.000 0.444 214 M N -2.044 117.488 119.600 -0.114 0.000 2.065 214 M HA -0.207 4.274 4.480 0.001 0.000 0.259 214 M C 2.211 178.479 176.300 -0.053 0.000 1.069 214 M CA 1.874 57.079 55.300 -0.159 0.000 1.110 214 M CB -0.623 31.755 32.600 -0.371 0.000 1.328 214 M HN 0.533 nan 8.290 nan 0.000 0.405 215 Y N 0.068 120.418 120.300 0.084 0.000 2.224 215 Y HA -0.169 4.381 4.550 0.001 0.000 0.289 215 Y C 2.344 178.154 175.900 -0.150 0.000 1.146 215 Y CA 1.428 59.565 58.100 0.061 0.000 1.182 215 Y CB -0.692 37.807 38.460 0.065 0.000 0.983 215 Y HN 0.236 nan 8.280 nan 0.000 0.524 216 M N -1.176 118.277 119.600 -0.245 0.000 2.296 216 M HA -0.108 4.373 4.480 0.001 0.000 0.265 216 M C 2.076 178.352 176.300 -0.039 0.000 1.064 216 M CA 1.396 56.295 55.300 -0.669 0.000 1.109 216 M CB -0.243 32.028 32.600 -0.547 0.000 1.396 216 M HN 0.243 nan 8.290 nan 0.000 0.430 217 A N -0.314 122.553 122.820 0.078 0.000 2.251 217 A HA 0.397 4.718 4.320 0.001 0.000 0.209 217 A C 1.690 179.334 177.584 0.100 0.000 1.187 217 A CA 0.803 52.895 52.037 0.091 0.000 0.823 217 A CB -0.556 18.441 19.000 -0.005 0.000 0.846 217 A HN 0.623 nan 8.150 nan 0.000 0.486 218 G N -0.836 108.058 108.800 0.156 0.000 2.175 218 G HA2 -0.203 3.757 3.960 0.001 0.000 0.244 218 G HA3 -0.203 3.757 3.960 0.001 0.000 0.244 218 G C 0.157 175.155 174.900 0.163 0.000 0.982 218 G CA 0.129 45.343 45.100 0.192 0.000 0.641 218 G HN 0.494 nan 8.290 nan 0.000 0.527 219 I N 2.742 123.382 120.570 0.117 0.000 2.224 219 I HA 0.215 4.385 4.170 0.001 0.000 0.293 219 I C 0.832 177.060 176.117 0.185 0.000 1.155 219 I CA 0.084 61.431 61.300 0.079 0.000 1.297 219 I CB 0.443 38.414 38.000 -0.048 0.000 1.487 219 I HN 0.262 nan 8.210 nan 0.000 0.564 220 D N 3.414 123.983 120.400 0.282 0.000 2.363 220 D HA 0.037 4.678 4.640 0.001 0.000 0.214 220 D C 0.850 177.360 176.300 0.350 0.000 1.093 220 D CA -0.226 54.026 54.000 0.420 0.000 0.837 220 D CB 0.310 41.380 40.800 0.449 0.000 0.948 220 D HN 0.383 nan 8.370 nan 0.000 0.507 221 G N 1.310 110.276 108.800 0.277 0.000 2.305 221 G HA2 -0.050 3.910 3.960 0.001 0.000 0.243 221 G HA3 -0.050 3.910 3.960 0.001 0.000 0.243 221 G C 0.614 175.693 174.900 0.298 0.000 1.288 221 G CA -0.291 44.943 45.100 0.223 0.000 0.901 221 G HN 0.214 nan 8.290 nan 0.000 0.516 222 E N 1.487 121.815 120.200 0.214 0.000 2.208 222 E HA -0.124 4.226 4.350 0.001 0.000 0.193 222 E C 2.113 178.821 176.600 0.179 0.000 0.988 222 E CA 0.982 57.502 56.400 0.200 0.000 0.828 222 E CB 0.149 29.934 29.700 0.141 0.000 0.763 222 E HN 0.453 nan 8.360 nan 0.000 0.478 223 K N 0.953 121.437 120.400 0.140 0.000 2.098 223 K HA -0.081 4.239 4.320 0.001 0.000 0.203 223 K C 1.661 178.320 176.600 0.098 0.000 1.051 223 K CA 1.369 57.720 56.287 0.106 0.000 0.957 223 K CB 0.076 32.627 32.500 0.085 0.000 0.738 223 K HN 0.001 nan 8.250 nan 0.000 0.447 224 E N -0.401 119.852 120.200 0.088 0.000 2.110 224 E HA -0.143 4.207 4.350 0.001 0.000 0.193 224 E C 1.939 178.515 176.600 -0.040 0.000 0.988 224 E CA 1.291 57.700 56.400 0.016 0.000 0.804 224 E CB -0.142 29.536 29.700 -0.037 0.000 0.745 224 E HN 0.402 nan 8.360 nan 0.000 0.458 225 H N -0.653 118.453 119.070 0.060 0.000 2.395 225 H HA 0.068 4.624 4.556 0.001 0.000 0.299 225 H C 2.001 177.392 175.328 0.106 0.000 1.070 225 H CA 1.265 57.380 56.048 0.111 0.000 1.356 225 H CB 0.000 29.840 29.762 0.129 0.000 1.401 225 H HN 0.222 nan 8.280 nan 0.000 0.524 226 A N 1.464 124.372 122.820 0.146 0.000 1.930 226 A HA -0.172 4.148 4.320 0.001 0.000 0.217 226 A C 2.216 179.770 177.584 -0.050 0.000 1.175 226 A CA 1.405 53.460 52.037 0.031 0.000 0.627 226 A CB -0.193 18.827 19.000 0.033 0.000 0.815 226 A HN 0.362 nan 8.150 nan 0.000 0.443 227 N N 0.509 119.198 118.700 -0.019 0.000 2.142 227 N HA -0.066 4.675 4.740 0.001 0.000 0.186 227 N C 1.915 177.356 175.510 -0.115 0.000 1.023 227 N CA 1.538 54.542 53.050 -0.076 0.000 0.852 227 N CB -0.610 37.931 38.487 0.090 0.000 0.998 227 N HN 0.449 nan 8.380 nan 0.000 0.424 228 A N 1.336 124.163 122.820 0.011 0.000 1.877 228 A HA -0.167 4.153 4.320 0.001 0.000 0.216 228 A C 2.195 179.838 177.584 0.099 0.000 1.186 228 A CA 1.731 53.840 52.037 0.121 0.000 0.620 228 A CB -0.523 18.617 19.000 0.232 0.000 0.822 228 A HN 0.314 nan 8.150 nan 0.000 0.443 229 K N -0.019 120.440 120.400 0.099 0.000 2.103 229 K HA -0.227 4.093 4.320 0.001 0.000 0.207 229 K C 2.050 178.567 176.600 -0.139 0.000 1.048 229 K CA 1.927 58.181 56.287 -0.054 0.000 0.930 229 K CB -0.133 32.124 32.500 -0.404 0.000 0.716 229 K HN 0.321 nan 8.250 nan 0.000 0.444 230 K N 0.967 121.237 120.400 -0.217 0.000 2.032 230 K HA -0.116 4.205 4.320 0.001 0.000 0.209 230 K C 1.748 178.183 176.600 -0.274 0.000 1.048 230 K CA 1.828 57.928 56.287 -0.311 0.000 0.927 230 K CB -0.229 31.913 32.500 -0.597 0.000 0.712 230 K HN 0.246 nan 8.250 nan 0.000 0.441 231 I N 0.294 120.683 120.570 -0.301 0.000 2.163 231 I HA -0.241 3.929 4.170 0.001 0.000 0.240 231 I C 2.146 178.180 176.117 -0.139 0.000 1.081 231 I CA 1.044 62.164 61.300 -0.300 0.000 1.353 231 I CB -0.216 37.440 38.000 -0.572 0.000 1.054 231 I HN 0.123 nan 8.210 nan 0.000 0.407 232 L N 0.222 121.433 121.223 -0.021 0.000 2.083 232 L HA -0.218 4.122 4.340 0.001 0.000 0.209 232 L C 2.485 179.377 176.870 0.038 0.000 1.083 232 L CA 1.288 56.185 54.840 0.096 0.000 0.752 232 L CB -0.534 41.663 42.059 0.231 0.000 0.899 232 L HN 0.284 nan 8.230 nan 0.000 0.433 233 L N -0.883 120.339 121.223 -0.001 0.000 2.201 233 L HA -0.145 4.195 4.340 0.001 0.000 0.212 233 L C 2.659 179.527 176.870 -0.004 0.000 1.105 233 L CA 0.768 55.607 54.840 -0.001 0.000 0.775 233 L CB -0.480 41.560 42.059 -0.030 0.000 0.913 233 L HN 0.282 nan 8.230 nan 0.000 0.440 234 E N 0.164 120.353 120.200 -0.018 0.000 2.072 234 E HA -0.148 4.202 4.350 0.001 0.000 0.190 234 E C 2.279 178.899 176.600 0.034 0.000 0.982 234 E CA 1.148 57.566 56.400 0.031 0.000 0.803 234 E CB -0.024 29.673 29.700 -0.005 0.000 0.755 234 E HN 0.484 nan 8.360 nan 0.000 0.453 235 M N -0.492 119.080 119.600 -0.047 0.000 2.117 235 M HA -0.092 4.388 4.480 0.001 0.000 0.262 235 M C 2.308 178.397 176.300 -0.353 0.000 1.065 235 M CA 1.629 56.867 55.300 -0.103 0.000 1.114 235 M CB -0.493 32.027 32.600 -0.132 0.000 1.361 235 M HN 0.095 nan 8.290 nan 0.000 0.408 236 G N -0.172 108.346 108.800 -0.470 0.000 2.422 236 G HA2 -0.245 3.716 3.960 0.001 0.000 0.218 236 G HA3 -0.245 3.716 3.960 0.001 0.000 0.218 236 G C 1.353 176.225 174.900 -0.047 0.000 1.146 236 G CA 1.014 45.832 45.100 -0.469 0.000 0.769 236 G HN 0.541 nan 8.290 nan 0.000 0.547 237 E N -0.537 119.678 120.200 0.026 0.000 2.072 237 E HA -0.133 4.218 4.350 0.001 0.000 0.191 237 E C 2.066 178.729 176.600 0.105 0.000 0.985 237 E CA 0.769 57.225 56.400 0.093 0.000 0.801 237 E CB -0.254 29.531 29.700 0.142 0.000 0.750 237 E HN 0.394 nan 8.360 nan 0.000 0.452 238 F N 0.749 120.731 119.950 0.054 0.000 2.102 238 F HA -0.189 4.338 4.527 0.001 0.000 0.298 238 F C 1.915 177.690 175.800 -0.042 0.000 1.105 238 F CA 1.537 59.573 58.000 0.059 0.000 1.239 238 F CB -0.687 38.287 39.000 -0.042 0.000 0.991 238 F HN 0.128 nan 8.300 nan 0.000 0.474 239 F N 1.503 121.193 119.950 -0.434 0.000 2.063 239 F HA -0.300 4.227 4.527 0.001 0.000 0.298 239 F C 2.516 178.129 175.800 -0.311 0.000 1.109 239 F CA 2.448 60.197 58.000 -0.417 0.000 1.212 239 F CB -0.975 37.867 39.000 -0.264 0.000 0.973 239 F HN 0.161 nan 8.300 nan 0.000 0.480 240 Q N 0.749 120.388 119.800 -0.268 0.000 2.119 240 Q HA -0.097 4.243 4.340 0.001 0.000 0.201 240 Q C 2.085 177.927 176.000 -0.263 0.000 0.972 240 Q CA 2.045 57.688 55.803 -0.267 0.000 0.847 240 Q CB -0.516 28.230 28.738 0.013 0.000 0.903 240 Q HN 0.670 nan 8.270 nan 0.000 0.433 241 I N 0.077 120.468 120.570 -0.297 0.000 2.315 241 I HA -0.277 3.893 4.170 0.001 0.000 0.248 241 I C 2.500 178.308 176.117 -0.515 0.000 1.117 241 I CA 1.472 62.503 61.300 -0.447 0.000 1.404 241 I CB -0.304 37.221 38.000 -0.792 0.000 1.071 241 I HN 0.396 nan 8.210 nan 0.000 0.419 242 Q N 0.956 120.372 119.800 -0.640 0.000 2.119 242 Q HA -0.283 4.058 4.340 0.001 0.000 0.201 242 Q C 1.779 177.511 176.000 -0.447 0.000 0.972 242 Q CA 2.162 57.641 55.803 -0.540 0.000 0.847 242 Q CB -0.039 28.270 28.738 -0.714 0.000 0.903 242 Q HN 0.462 nan 8.270 nan 0.000 0.433 243 D N 0.087 120.165 120.400 -0.537 0.000 2.117 243 D HA -0.188 4.452 4.640 0.001 0.000 0.197 243 D C 1.215 177.369 176.300 -0.242 0.000 0.987 243 D CA 1.656 55.397 54.000 -0.431 0.000 0.829 243 D CB -0.021 40.413 40.800 -0.610 0.000 0.961 243 D HN 0.303 nan 8.370 nan 0.000 0.460 244 D N -0.984 119.306 120.400 -0.183 0.000 2.117 244 D HA -0.171 4.469 4.640 0.001 0.000 0.198 244 D C 1.637 177.901 176.300 -0.061 0.000 0.982 244 D CA 0.755 54.722 54.000 -0.055 0.000 0.828 244 D CB -0.555 40.287 40.800 0.070 0.000 0.967 244 D HN 0.372 nan 8.370 nan 0.000 0.464 245 Y N 1.401 121.538 120.300 -0.272 0.000 2.114 245 Y HA -0.123 4.427 4.550 0.001 0.000 0.284 245 Y C 2.094 177.895 175.900 -0.165 0.000 1.143 245 Y CA 1.377 59.302 58.100 -0.292 0.000 1.135 245 Y CB -0.404 37.424 38.460 -1.053 0.000 0.980 245 Y HN -0.098 nan 8.280 nan 0.000 0.499 246 L N 0.248 121.319 121.223 -0.254 0.000 2.201 246 L HA -0.208 4.132 4.340 0.001 0.000 0.212 246 L C 2.342 179.088 176.870 -0.208 0.000 1.105 246 L CA 1.513 56.223 54.840 -0.216 0.000 0.775 246 L CB -0.724 41.275 42.059 -0.102 0.000 0.913 246 L HN 0.382 nan 8.230 nan 0.000 0.440 247 D N 0.532 120.820 120.400 -0.187 0.000 2.190 247 D HA -0.223 4.417 4.640 0.001 0.000 0.200 247 D C 1.984 178.166 176.300 -0.197 0.000 0.992 247 D CA 1.447 55.357 54.000 -0.149 0.000 0.854 247 D CB 0.413 41.150 40.800 -0.105 0.000 0.936 247 D HN 0.258 nan 8.370 nan 0.000 0.462 248 L N -1.065 119.972 121.223 -0.310 0.000 2.453 248 L HA 0.165 4.505 4.340 0.001 0.000 0.190 248 L C 1.391 177.922 176.870 -0.565 0.000 1.093 248 L CA 0.859 55.416 54.840 -0.472 0.000 0.834 248 L CB -0.624 41.034 42.059 -0.668 0.000 1.090 248 L HN -0.181 nan 8.230 nan 0.000 0.489 249 F N 0.876 120.581 119.950 -0.407 0.000 2.769 249 F HA 0.375 4.902 4.527 0.001 0.000 0.304 249 F C 1.422 177.038 175.800 -0.307 0.000 1.158 249 F CA 0.026 57.777 58.000 -0.415 0.000 1.398 249 F CB -1.102 37.447 39.000 -0.751 0.000 1.094 249 F HN 0.129 nan 8.300 nan 0.000 0.553 250 G N -0.457 108.252 108.800 -0.151 0.000 2.504 250 G HA2 0.251 4.212 3.960 0.001 0.000 0.288 250 G HA3 0.251 4.212 3.960 0.001 0.000 0.288 250 G C -1.312 173.567 174.900 -0.034 0.000 1.182 250 G CA -0.405 44.656 45.100 -0.066 0.000 0.894 250 G HN 0.053 nan 8.290 nan 0.000 0.521 251 D N 0.774 121.172 120.400 -0.002 0.000 2.396 251 D HA 0.345 4.986 4.640 0.001 0.000 0.225 251 D C -1.432 174.865 176.300 -0.006 0.000 1.121 251 D CA -2.237 51.764 54.000 0.002 0.000 0.853 251 D CB 1.746 42.559 40.800 0.021 0.000 1.043 251 D HN -0.058 nan 8.370 nan 0.000 0.500 252 P HA -0.187 nan 4.420 nan 0.000 0.218 252 P C 1.061 178.358 177.300 -0.005 0.000 1.146 252 P CA 1.231 64.321 63.100 -0.016 0.000 0.820 252 P CB 0.176 31.863 31.700 -0.021 0.000 0.778 253 S N -2.430 113.270 115.700 0.001 0.000 2.436 253 S HA -0.024 4.447 4.470 0.001 0.000 0.228 253 S C 1.798 176.405 174.600 0.011 0.000 1.014 253 S CA 0.747 58.950 58.200 0.006 0.000 0.950 253 S CB -1.153 62.052 63.200 0.008 0.000 0.784 253 S HN -0.011 nan 8.310 nan 0.000 0.504 254 V N 2.594 122.516 119.914 0.013 0.000 2.575 254 V HA -0.031 4.089 4.120 0.001 0.000 0.242 254 V C 3.013 179.118 176.094 0.018 0.000 1.045 254 V CA 1.710 64.022 62.300 0.019 0.000 1.065 254 V CB -0.817 31.023 31.823 0.027 0.000 0.717 254 V HN 0.784 nan 8.190 nan 0.000 0.467 255 T N -1.961 112.600 114.554 0.010 0.000 2.985 255 T HA 0.134 4.484 4.350 0.001 0.000 0.266 255 T C 1.652 176.354 174.700 0.005 0.000 1.076 255 T CA 1.078 63.182 62.100 0.006 0.000 1.135 255 T CB 0.031 68.893 68.868 -0.010 0.000 0.890 255 T HN 1.039 nan 8.240 nan 0.000 0.480 256 G N 2.214 111.016 108.800 0.002 0.000 2.147 256 G HA2 -0.235 3.726 3.960 0.001 0.000 0.244 256 G HA3 -0.235 3.726 3.960 0.001 0.000 0.244 256 G C -0.145 174.754 174.900 -0.003 0.000 1.005 256 G CA 0.408 45.509 45.100 0.002 0.000 0.713 256 G HN 1.010 nan 8.290 nan 0.000 0.515 257 K N -1.050 119.344 120.400 -0.009 0.000 2.568 257 K HA 0.746 5.067 4.320 0.001 0.000 0.273 257 K C -0.773 175.811 176.600 -0.026 0.000 0.951 257 K CA -1.358 54.921 56.287 -0.014 0.000 0.854 257 K CB 1.764 34.258 32.500 -0.011 0.000 1.424 257 K HN 0.093 nan 8.250 nan 0.000 0.427 258 I N 1.495 122.049 120.570 -0.027 0.000 2.392 258 I HA 0.275 4.446 4.170 0.001 0.000 0.295 258 I C 0.674 176.760 176.117 -0.050 0.000 0.985 258 I CA -0.758 60.519 61.300 -0.040 0.000 1.221 258 I CB 1.783 39.763 38.000 -0.033 0.000 1.366 258 I HN 0.860 nan 8.210 nan 0.000 0.467 259 G N 2.542 111.298 108.800 -0.073 0.000 2.365 259 G HA2 0.330 4.291 3.960 0.001 0.000 0.249 259 G HA3 0.330 4.291 3.960 0.001 0.000 0.249 259 G C 0.552 175.407 174.900 -0.076 0.000 1.288 259 G CA -0.009 45.040 45.100 -0.085 0.000 0.887 259 G HN 0.793 nan 8.290 nan 0.000 0.524 260 T N -1.168 113.347 114.554 -0.065 0.000 3.192 260 T HA 0.135 4.485 4.350 0.001 0.000 0.295 260 T C 0.827 175.484 174.700 -0.072 0.000 0.947 260 T CA 0.013 62.075 62.100 -0.064 0.000 0.916 260 T CB 0.453 69.295 68.868 -0.043 0.000 1.169 260 T HN 0.264 nan 8.240 nan 0.000 0.540 261 D N 2.185 122.549 120.400 -0.061 0.000 2.104 261 D HA 0.021 4.662 4.640 0.001 0.000 0.194 261 D C 1.845 178.074 176.300 -0.118 0.000 0.994 261 D CA 1.087 55.060 54.000 -0.045 0.000 0.830 261 D CB -0.184 40.620 40.800 0.007 0.000 0.959 261 D HN 0.497 nan 8.370 nan 0.000 0.452 262 I N 0.256 120.742 120.570 -0.140 0.000 2.179 262 I HA -0.289 3.881 4.170 0.001 0.000 0.242 262 I C 2.163 178.004 176.117 -0.459 0.000 1.088 262 I CA 1.078 62.175 61.300 -0.338 0.000 1.357 262 I CB -0.281 37.635 38.000 -0.140 0.000 1.051 262 I HN -0.057 nan 8.210 nan 0.000 0.409 263 Q N 0.611 120.265 119.800 -0.244 0.000 2.170 263 Q HA -0.173 4.168 4.340 0.001 0.000 0.203 263 Q C 1.318 177.214 176.000 -0.174 0.000 0.976 263 Q CA 1.211 56.901 55.803 -0.189 0.000 0.858 263 Q CB -0.184 28.485 28.738 -0.115 0.000 0.907 263 Q HN 0.419 nan 8.270 nan 0.000 0.433 264 D N -0.423 119.884 120.400 -0.156 0.000 2.340 264 D HA -0.004 4.636 4.640 0.001 0.000 0.220 264 D C -0.181 176.061 176.300 -0.095 0.000 1.039 264 D CA 0.121 54.063 54.000 -0.096 0.000 0.866 264 D CB -0.172 40.599 40.800 -0.049 0.000 0.913 264 D HN 0.180 nan 8.370 nan 0.000 0.523 265 N N 0.863 119.424 118.700 -0.233 0.000 2.725 265 N HA -0.183 4.557 4.740 0.001 0.000 0.249 265 N C -0.672 174.925 175.510 0.146 0.000 1.103 265 N CA 0.478 53.440 53.050 -0.148 0.000 0.707 265 N CB -0.438 38.057 38.487 0.013 0.000 1.043 265 N HN 0.027 nan 8.380 nan 0.000 0.553 266 K N -0.111 120.319 120.400 0.050 0.000 2.319 266 K HA 0.113 4.433 4.320 0.001 0.000 0.265 266 K C 0.513 177.124 176.600 0.019 0.000 1.000 266 K CA -0.197 56.133 56.287 0.071 0.000 0.943 266 K CB 0.710 33.231 32.500 0.035 0.000 0.950 266 K HN 0.323 nan 8.250 nan 0.000 0.485 267 C N 3.222 122.363 119.300 -0.265 0.000 3.057 267 C HA 0.108 4.569 4.460 0.001 0.000 0.563 267 C C 1.098 175.990 174.990 -0.163 0.000 1.129 267 C CA -0.252 58.312 59.018 -0.757 0.000 1.284 267 C CB -1.971 25.328 27.740 -0.735 0.000 1.532 267 C HN 0.670 nan 8.230 nan 0.000 0.631 268 S N 1.290 116.966 115.700 -0.041 0.000 2.589 268 S HA 0.066 4.536 4.470 0.001 0.000 0.265 268 S C 0.665 175.183 174.600 -0.137 0.000 1.342 268 S CA -0.222 58.016 58.200 0.063 0.000 1.005 268 S CB 0.340 63.612 63.200 0.121 0.000 0.909 268 S HN 0.887 nan 8.310 nan 0.000 0.555 269 W N 3.451 124.500 121.300 -0.418 0.000 2.436 269 W HA 0.017 4.677 4.660 0.001 0.000 0.284 269 W C 1.544 177.794 176.519 -0.448 0.000 1.225 269 W CA 0.938 57.814 57.345 -0.782 0.000 1.271 269 W CB -0.360 28.738 29.460 -0.605 0.000 1.114 269 W HN 0.699 nan 8.180 nan 0.000 0.559 270 L N -0.456 120.669 121.223 -0.163 0.000 2.017 270 L HA -0.231 4.110 4.340 0.001 0.000 0.208 270 L C 2.435 178.938 176.870 -0.611 0.000 1.073 270 L CA 1.392 55.962 54.840 -0.450 0.000 0.745 270 L CB -1.542 40.289 42.059 -0.381 0.000 0.894 270 L HN -0.107 nan 8.230 nan 0.000 0.432 271 V N -0.557 119.184 119.914 -0.288 0.000 2.490 271 V HA -0.196 3.925 4.120 0.001 0.000 0.250 271 V C 2.316 178.276 176.094 -0.223 0.000 1.061 271 V CA 1.372 63.566 62.300 -0.177 0.000 1.064 271 V CB 0.284 32.030 31.823 -0.128 0.000 0.670 271 V HN 0.208 nan 8.190 nan 0.000 0.461 272 V N -0.216 119.492 119.914 -0.344 0.000 2.453 272 V HA -0.185 3.935 4.120 0.001 0.000 0.247 272 V C 2.577 178.424 176.094 -0.411 0.000 1.048 272 V CA 1.873 63.974 62.300 -0.332 0.000 1.049 272 V CB -0.544 31.008 31.823 -0.452 0.000 0.672 272 V HN 0.527 nan 8.190 nan 0.000 0.457 273 Q N -1.145 118.259 119.800 -0.660 0.000 2.083 273 Q HA -0.164 4.177 4.340 0.001 0.000 0.198 273 Q C 2.438 178.220 176.000 -0.363 0.000 0.969 273 Q CA 1.802 57.224 55.803 -0.636 0.000 0.838 273 Q CB -1.175 26.952 28.738 -1.019 0.000 0.900 273 Q HN 0.692 nan 8.270 nan 0.000 0.436 274 C N 0.676 119.781 119.300 -0.326 0.000 2.413 274 C HA -0.091 4.369 4.460 0.001 0.000 0.276 274 C C 2.685 177.639 174.990 -0.060 0.000 1.248 274 C CA 0.525 59.466 59.018 -0.128 0.000 1.742 274 C CB -1.093 26.660 27.740 0.023 0.000 2.017 274 C HN 0.453 nan 8.230 nan 0.000 0.481 275 L N 0.172 121.354 121.223 -0.069 0.000 2.275 275 L HA -0.139 4.202 4.340 0.001 0.000 0.215 275 L C 2.788 179.649 176.870 -0.016 0.000 1.119 275 L CA 1.318 56.162 54.840 0.007 0.000 0.790 275 L CB -0.608 41.474 42.059 0.038 0.000 0.919 275 L HN 0.503 nan 8.230 nan 0.000 0.443 276 Q N -0.059 119.696 119.800 -0.076 0.000 2.212 276 Q HA -0.003 4.337 4.340 0.001 0.000 0.199 276 Q C 0.673 176.641 176.000 -0.053 0.000 0.950 276 Q CA 0.660 56.421 55.803 -0.070 0.000 0.863 276 Q CB 0.310 28.983 28.738 -0.108 0.000 0.944 276 Q HN 0.428 nan 8.270 nan 0.000 0.465 277 R N 0.489 120.953 120.500 -0.059 0.000 3.463 277 R HA 0.508 4.849 4.340 0.001 0.000 0.303 277 R C -1.054 175.243 176.300 -0.005 0.000 1.370 277 R CA -0.245 55.834 56.100 -0.035 0.000 1.524 277 R CB 1.162 31.432 30.300 -0.050 0.000 1.389 277 R HN -0.026 nan 8.270 nan 0.000 0.640 278 A N 0.390 123.217 122.820 0.010 0.000 2.520 278 A HA 0.506 4.827 4.320 0.001 0.000 0.298 278 A C -0.093 177.513 177.584 0.036 0.000 1.051 278 A CA -0.790 51.269 52.037 0.037 0.000 0.690 278 A CB 1.341 20.381 19.000 0.068 0.000 1.281 278 A HN 0.297 nan 8.150 nan 0.000 0.402 279 T N 0.025 114.602 114.554 0.039 0.000 2.899 279 T HA 0.512 4.862 4.350 0.001 0.000 0.284 279 T C -1.919 172.810 174.700 0.049 0.000 1.004 279 T CA -1.492 60.626 62.100 0.029 0.000 1.043 279 T CB 0.910 69.792 68.868 0.023 0.000 1.013 279 T HN 0.232 nan 8.240 nan 0.000 0.518 280 P HA -0.228 nan 4.420 nan 0.000 0.218 280 P C 1.606 178.956 177.300 0.084 0.000 1.152 280 P CA 1.481 64.597 63.100 0.027 0.000 0.857 280 P CB 0.040 31.735 31.700 -0.008 0.000 0.787 281 E N -0.209 120.028 120.200 0.061 0.000 2.076 281 E HA -0.190 4.160 4.350 0.001 0.000 0.190 281 E C 1.878 178.517 176.600 0.065 0.000 0.979 281 E CA 0.907 57.342 56.400 0.058 0.000 0.807 281 E CB -0.950 28.770 29.700 0.033 0.000 0.761 281 E HN 0.329 nan 8.360 nan 0.000 0.454 282 Q N 0.004 119.844 119.800 0.066 0.000 2.124 282 Q HA -0.187 4.153 4.340 0.001 0.000 0.202 282 Q C 1.993 178.030 176.000 0.061 0.000 0.977 282 Q CA 1.698 57.533 55.803 0.053 0.000 0.850 282 Q CB -0.394 28.376 28.738 0.053 0.000 0.901 282 Q HN 0.393 nan 8.270 nan 0.000 0.429 283 Y N 1.696 121.984 120.300 -0.019 0.000 2.128 283 Y HA -0.348 4.202 4.550 0.001 0.000 0.284 283 Y C 2.511 178.394 175.900 -0.028 0.000 1.154 283 Y CA 2.124 60.206 58.100 -0.029 0.000 1.149 283 Y CB -0.151 38.290 38.460 -0.031 0.000 0.976 283 Y HN 0.057 nan 8.280 nan 0.000 0.505 284 Q N 0.755 120.622 119.800 0.113 0.000 2.181 284 Q HA -0.181 4.160 4.340 0.001 0.000 0.205 284 Q C 1.949 177.903 176.000 -0.076 0.000 0.980 284 Q CA 2.350 58.166 55.803 0.021 0.000 0.862 284 Q CB -0.604 28.182 28.738 0.081 0.000 0.905 284 Q HN 0.735 nan 8.270 nan 0.000 0.429 285 I N -0.481 120.054 120.570 -0.058 0.000 2.315 285 I HA -0.219 3.951 4.170 0.001 0.000 0.248 285 I C 1.950 178.004 176.117 -0.104 0.000 1.117 285 I CA 0.560 61.823 61.300 -0.063 0.000 1.404 285 I CB -0.310 37.667 38.000 -0.039 0.000 1.071 285 I HN 0.252 nan 8.210 nan 0.000 0.419 286 L N 1.277 122.399 121.223 -0.168 0.000 2.072 286 L HA -0.156 4.185 4.340 0.001 0.000 0.205 286 L C 2.440 179.190 176.870 -0.199 0.000 1.079 286 L CA 1.806 56.526 54.840 -0.200 0.000 0.752 286 L CB -0.700 41.191 42.059 -0.281 0.000 0.906 286 L HN 0.097 nan 8.230 nan 0.000 0.436 287 K N -0.696 119.508 120.400 -0.326 0.000 2.147 287 K HA -0.225 4.095 4.320 0.001 0.000 0.205 287 K C 1.589 178.126 176.600 -0.105 0.000 1.049 287 K CA 1.568 57.702 56.287 -0.256 0.000 0.936 287 K CB 0.055 32.361 32.500 -0.323 0.000 0.722 287 K HN 0.238 nan 8.250 nan 0.000 0.446 288 E N -0.067 120.082 120.200 -0.084 0.000 2.474 288 E HA 0.043 4.393 4.350 0.001 0.000 0.195 288 E C -0.096 176.486 176.600 -0.031 0.000 1.039 288 E CA 0.286 56.659 56.400 -0.046 0.000 0.881 288 E CB 0.357 30.034 29.700 -0.039 0.000 0.970 288 E HN 0.359 nan 8.360 nan 0.000 0.486 289 N N -1.680 117.008 118.700 -0.020 0.000 2.129 289 N HA 0.056 4.797 4.740 0.001 0.000 0.222 289 N C -1.090 174.444 175.510 0.040 0.000 1.303 289 N CA -0.243 52.801 53.050 -0.009 0.000 0.897 289 N CB 0.429 38.896 38.487 -0.032 0.000 1.093 289 N HN -0.008 nan 8.380 nan 0.000 0.501 290 Y N 1.382 121.626 120.300 -0.092 0.000 2.359 290 Y HA 0.460 5.010 4.550 0.001 0.000 0.334 290 Y C 1.283 177.162 175.900 -0.036 0.000 1.058 290 Y CA 0.328 58.391 58.100 -0.061 0.000 1.244 290 Y CB 0.553 38.986 38.460 -0.045 0.000 1.187 290 Y HN 0.287 nan 8.280 nan 0.000 0.510 291 G N 3.794 112.390 108.800 -0.340 0.000 2.142 291 G HA2 -0.162 3.799 3.960 0.001 0.000 0.225 291 G HA3 -0.162 3.799 3.960 0.001 0.000 0.225 291 G C -0.449 174.375 174.900 -0.126 0.000 1.015 291 G CA -0.461 44.500 45.100 -0.231 0.000 0.716 291 G HN 0.488 nan 8.290 nan 0.000 0.508 292 Q N -0.575 119.154 119.800 -0.119 0.000 2.345 292 Q HA 0.453 4.793 4.340 0.001 0.000 0.268 292 Q C 1.277 177.230 176.000 -0.079 0.000 1.054 292 Q CA -0.254 55.503 55.803 -0.078 0.000 0.835 292 Q CB 1.693 30.395 28.738 -0.059 0.000 1.339 292 Q HN 0.583 nan 8.270 nan 0.000 0.447 293 K N 0.013 120.377 120.400 -0.059 0.000 2.186 293 K HA 0.044 4.365 4.320 0.001 0.000 0.202 293 K C -0.220 176.350 176.600 -0.050 0.000 1.052 293 K CA 0.545 56.800 56.287 -0.054 0.000 0.965 293 K CB 0.218 32.694 32.500 -0.040 0.000 0.746 293 K HN 0.273 nan 8.250 nan 0.000 0.457 294 E N 1.547 121.720 120.200 -0.045 0.000 2.491 294 E HA -0.015 4.335 4.350 0.001 0.000 0.250 294 E C 0.699 177.271 176.600 -0.047 0.000 1.061 294 E CA 0.348 56.724 56.400 -0.041 0.000 0.942 294 E CB 0.973 30.652 29.700 -0.035 0.000 0.957 294 E HN 0.398 nan 8.360 nan 0.000 0.480 295 A N 4.125 126.918 122.820 -0.045 0.000 2.032 295 A HA -0.299 4.022 4.320 0.001 0.000 0.221 295 A C 2.007 179.561 177.584 -0.049 0.000 1.165 295 A CA 1.835 53.843 52.037 -0.050 0.000 0.645 295 A CB -0.316 18.658 19.000 -0.043 0.000 0.807 295 A HN 0.743 nan 8.150 nan 0.000 0.453 296 E N -0.062 120.113 120.200 -0.041 0.000 2.110 296 E HA -0.208 4.143 4.350 0.001 0.000 0.193 296 E C 1.836 178.410 176.600 -0.044 0.000 0.988 296 E CA 1.457 57.834 56.400 -0.037 0.000 0.804 296 E CB -0.063 29.619 29.700 -0.030 0.000 0.745 296 E HN 0.687 nan 8.360 nan 0.000 0.458 297 K N -0.213 120.159 120.400 -0.047 0.000 2.116 297 K HA -0.025 4.295 4.320 0.001 0.000 0.203 297 K C 2.133 178.693 176.600 -0.068 0.000 1.052 297 K CA 0.905 57.161 56.287 -0.051 0.000 0.952 297 K CB 0.174 32.646 32.500 -0.047 0.000 0.729 297 K HN -0.003 nan 8.250 nan 0.000 0.446 298 V N 1.851 121.719 119.914 -0.076 0.000 2.295 298 V HA -0.269 3.852 4.120 0.001 0.000 0.246 298 V C 2.394 178.419 176.094 -0.115 0.000 1.049 298 V CA 2.155 64.395 62.300 -0.099 0.000 1.024 298 V CB -0.729 31.035 31.823 -0.099 0.000 0.648 298 V HN 0.355 nan 8.190 nan 0.000 0.447 299 A N -0.010 122.756 122.820 -0.090 0.000 2.024 299 A HA -0.262 4.059 4.320 0.001 0.000 0.220 299 A C 2.281 179.814 177.584 -0.085 0.000 1.164 299 A CA 2.103 54.090 52.037 -0.083 0.000 0.643 299 A CB -0.521 18.446 19.000 -0.055 0.000 0.806 299 A HN 0.455 nan 8.150 nan 0.000 0.451 300 R N -0.185 120.266 120.500 -0.082 0.000 2.075 300 R HA -0.052 4.289 4.340 0.001 0.000 0.232 300 R C 1.850 178.076 176.300 -0.124 0.000 1.126 300 R CA 1.925 57.978 56.100 -0.078 0.000 0.963 300 R CB -0.990 29.273 30.300 -0.062 0.000 0.858 300 R HN 0.268 nan 8.270 nan 0.000 0.435 301 V N 1.128 120.935 119.914 -0.178 0.000 2.295 301 V HA -0.239 3.881 4.120 0.001 0.000 0.246 301 V C 2.381 178.157 176.094 -0.530 0.000 1.049 301 V CA 2.207 64.305 62.300 -0.337 0.000 1.024 301 V CB -0.586 31.060 31.823 -0.296 0.000 0.648 301 V HN 0.410 nan 8.190 nan 0.000 0.447 302 K N 0.420 120.595 120.400 -0.375 0.000 2.103 302 K HA -0.217 4.104 4.320 0.001 0.000 0.207 302 K C 2.151 178.732 176.600 -0.031 0.000 1.048 302 K CA 1.684 57.821 56.287 -0.250 0.000 0.930 302 K CB -0.360 32.028 32.500 -0.187 0.000 0.716 302 K HN 0.427 nan 8.250 nan 0.000 0.444 303 A N 1.213 124.005 122.820 -0.046 0.000 1.902 303 A HA -0.150 4.170 4.320 0.001 0.000 0.217 303 A C 2.034 179.647 177.584 0.049 0.000 1.181 303 A CA 1.433 53.483 52.037 0.022 0.000 0.623 303 A CB -0.600 18.397 19.000 -0.005 0.000 0.818 303 A HN 0.420 nan 8.150 nan 0.000 0.443 304 L N -1.605 119.612 121.223 -0.010 0.000 2.141 304 L HA -0.096 4.245 4.340 0.001 0.000 0.209 304 L C 2.167 179.157 176.870 0.201 0.000 1.094 304 L CA 1.698 56.564 54.840 0.044 0.000 0.763 304 L CB -0.778 41.267 42.059 -0.022 0.000 0.908 304 L HN 0.430 nan 8.230 nan 0.000 0.437 305 Y N 0.737 121.102 120.300 0.108 0.000 2.133 305 Y HA -0.164 4.387 4.550 0.001 0.000 0.287 305 Y C 2.592 178.589 175.900 0.162 0.000 1.134 305 Y CA 1.417 59.620 58.100 0.172 0.000 1.133 305 Y CB -0.970 37.706 38.460 0.359 0.000 0.987 305 Y HN 0.367 nan 8.280 nan 0.000 0.502 306 E N 0.056 120.479 120.200 0.372 0.000 2.058 306 E HA -0.276 4.074 4.350 0.001 0.000 0.194 306 E C 2.103 178.779 176.600 0.125 0.000 0.997 306 E CA 1.442 57.964 56.400 0.203 0.000 0.801 306 E CB -0.257 29.564 29.700 0.203 0.000 0.746 306 E HN 0.526 nan 8.360 nan 0.000 0.450 307 E N 0.929 121.202 120.200 0.121 0.000 2.160 307 E HA -0.189 4.161 4.350 0.001 0.000 0.195 307 E C 1.699 178.341 176.600 0.070 0.000 0.991 307 E CA 0.770 57.218 56.400 0.080 0.000 0.810 307 E CB 0.000 29.742 29.700 0.069 0.000 0.742 307 E HN 0.240 nan 8.360 nan 0.000 0.466 308 L N 0.651 121.927 121.223 0.089 0.000 2.591 308 L HA 0.021 4.362 4.340 0.001 0.000 0.228 308 L C -0.003 176.889 176.870 0.037 0.000 1.133 308 L CA 0.080 54.955 54.840 0.057 0.000 0.880 308 L CB -0.048 42.046 42.059 0.059 0.000 1.033 308 L HN 0.107 nan 8.230 nan 0.000 0.450 309 D N -0.095 120.332 120.400 0.045 0.000 2.772 309 D HA -0.216 4.425 4.640 0.001 0.000 0.233 309 D C 1.281 177.592 176.300 0.019 0.000 1.143 309 D CA 0.550 54.566 54.000 0.026 0.000 0.700 309 D CB -1.099 39.714 40.800 0.022 0.000 1.076 309 D HN 0.348 nan 8.370 nan 0.000 0.430 310 L N -0.771 120.460 121.223 0.014 0.000 2.046 310 L HA -0.136 4.205 4.340 0.001 0.000 0.208 310 L C -0.431 176.489 176.870 0.083 0.000 1.077 310 L CA 1.470 56.322 54.840 0.020 0.000 0.747 310 L CB -1.392 40.649 42.059 -0.030 0.000 0.896 310 L HN 0.115 nan 8.230 nan 0.000 0.432 311 P HA -0.171 nan 4.420 nan 0.000 0.218 311 P C 1.322 178.644 177.300 0.036 0.000 1.148 311 P CA 1.698 64.789 63.100 -0.014 0.000 0.822 311 P CB 0.049 31.620 31.700 -0.216 0.000 0.784 312 A N -1.109 121.729 122.820 0.030 0.000 1.975 312 A HA -0.044 4.276 4.320 0.001 0.000 0.215 312 A C 2.205 179.822 177.584 0.054 0.000 1.170 312 A CA 0.998 53.053 52.037 0.029 0.000 0.656 312 A CB -1.350 17.662 19.000 0.020 0.000 0.821 312 A HN 0.001 nan 8.150 nan 0.000 0.449 313 V N -0.983 118.994 119.914 0.105 0.000 2.358 313 V HA -0.210 3.911 4.120 0.001 0.000 0.246 313 V C 2.253 178.515 176.094 0.279 0.000 1.047 313 V CA 2.035 64.436 62.300 0.169 0.000 1.035 313 V CB -0.930 30.986 31.823 0.155 0.000 0.658 313 V HN 0.658 nan 8.190 nan 0.000 0.452 314 F N 0.202 120.256 119.950 0.173 0.000 2.134 314 F HA -0.154 4.374 4.527 0.001 0.000 0.299 314 F C 2.075 177.839 175.800 -0.059 0.000 1.097 314 F CA 1.527 59.530 58.000 0.005 0.000 1.264 314 F CB -0.307 38.447 39.000 -0.410 0.000 1.001 314 F HN 0.018 nan 8.300 nan 0.000 0.479 315 L N 0.014 121.087 121.223 -0.250 0.000 2.042 315 L HA -0.255 4.085 4.340 0.001 0.000 0.210 315 L C 2.585 179.317 176.870 -0.231 0.000 1.076 315 L CA 1.792 56.462 54.840 -0.283 0.000 0.749 315 L CB -0.535 41.465 42.059 -0.098 0.000 0.893 315 L HN 0.263 nan 8.230 nan 0.000 0.432 316 Q N -0.749 118.988 119.800 -0.105 0.000 2.079 316 Q HA -0.283 4.057 4.340 0.001 0.000 0.200 316 Q C 1.959 177.911 176.000 -0.079 0.000 0.974 316 Q CA 2.012 57.778 55.803 -0.061 0.000 0.840 316 Q CB -0.608 28.136 28.738 0.010 0.000 0.898 316 Q HN 0.586 nan 8.270 nan 0.000 0.430 317 Y N 0.685 120.897 120.300 -0.147 0.000 2.242 317 Y HA -0.135 4.415 4.550 0.001 0.000 0.291 317 Y C 2.060 177.844 175.900 -0.192 0.000 1.137 317 Y CA 2.096 60.123 58.100 -0.122 0.000 1.181 317 Y CB -0.181 38.240 38.460 -0.065 0.000 0.989 317 Y HN 0.350 nan 8.280 nan 0.000 0.527 318 E N 0.211 120.098 120.200 -0.521 0.000 2.077 318 E HA -0.238 4.112 4.350 0.001 0.000 0.193 318 E C 1.829 178.222 176.600 -0.345 0.000 0.989 318 E CA 1.762 57.873 56.400 -0.482 0.000 0.800 318 E CB -0.104 29.273 29.700 -0.539 0.000 0.746 318 E HN 0.727 nan 8.360 nan 0.000 0.452 319 E N 0.270 120.305 120.200 -0.276 0.000 2.072 319 E HA -0.153 4.197 4.350 0.001 0.000 0.190 319 E C 1.825 178.325 176.600 -0.166 0.000 0.982 319 E CA 1.154 57.444 56.400 -0.185 0.000 0.803 319 E CB 0.029 29.642 29.700 -0.146 0.000 0.755 319 E HN 0.316 nan 8.360 nan 0.000 0.453 320 D N 0.351 120.628 120.400 -0.206 0.000 2.144 320 D HA -0.118 4.522 4.640 0.001 0.000 0.200 320 D C 2.004 178.178 176.300 -0.211 0.000 0.978 320 D CA 0.846 54.743 54.000 -0.173 0.000 0.833 320 D CB -0.283 40.431 40.800 -0.143 0.000 0.961 320 D HN -0.006 nan 8.370 nan 0.000 0.470 321 S N -0.476 114.987 115.700 -0.396 0.000 2.356 321 S HA -0.214 4.257 4.470 0.001 0.000 0.223 321 S C 2.035 176.507 174.600 -0.213 0.000 1.032 321 S CA 0.709 58.691 58.200 -0.364 0.000 1.005 321 S CB -0.400 62.381 63.200 -0.699 0.000 0.867 321 S HN 0.268 nan 8.310 nan 0.000 0.449 322 Y N 2.193 122.245 120.300 -0.414 0.000 2.145 322 Y HA -0.096 4.454 4.550 0.001 0.000 0.286 322 Y C 2.635 178.301 175.900 -0.390 0.000 1.145 322 Y CA 1.922 59.642 58.100 -0.634 0.000 1.148 322 Y CB -0.766 37.264 38.460 -0.716 0.000 0.981 322 Y HN 0.300 nan 8.280 nan 0.000 0.507 323 S N -0.924 114.657 115.700 -0.197 0.000 2.359 323 S HA -0.287 4.184 4.470 0.001 0.000 0.224 323 S C 1.806 176.300 174.600 -0.177 0.000 1.035 323 S CA 1.633 59.725 58.200 -0.180 0.000 1.018 323 S CB -0.726 62.426 63.200 -0.080 0.000 0.876 323 S HN 0.688 nan 8.310 nan 0.000 0.448 324 H N 1.576 120.515 119.070 -0.218 0.000 2.387 324 H HA 0.024 4.580 4.556 0.001 0.000 0.299 324 H C 1.782 176.992 175.328 -0.196 0.000 1.090 324 H CA 1.351 57.299 56.048 -0.166 0.000 1.332 324 H CB -0.321 29.371 29.762 -0.117 0.000 1.386 324 H HN 0.228 nan 8.280 nan 0.000 0.516 325 I N -0.135 120.214 120.570 -0.368 0.000 2.252 325 I HA -0.221 3.950 4.170 0.001 0.000 0.245 325 I C 2.056 177.909 176.117 -0.441 0.000 1.102 325 I CA 0.886 61.929 61.300 -0.429 0.000 1.385 325 I CB -0.893 36.869 38.000 -0.397 0.000 1.064 325 I HN 0.341 nan 8.210 nan 0.000 0.414 326 M N 0.671 119.963 119.600 -0.514 0.000 2.117 326 M HA -0.117 4.364 4.480 0.001 0.000 0.262 326 M C 2.517 178.647 176.300 -0.283 0.000 1.065 326 M CA 1.755 56.801 55.300 -0.423 0.000 1.114 326 M CB -1.507 30.815 32.600 -0.463 0.000 1.361 326 M HN 0.244 nan 8.290 nan 0.000 0.408 327 A N 0.317 122.987 122.820 -0.251 0.000 1.902 327 A HA -0.114 4.207 4.320 0.001 0.000 0.217 327 A C 2.343 179.814 177.584 -0.188 0.000 1.181 327 A CA 1.261 53.191 52.037 -0.179 0.000 0.623 327 A CB -0.896 18.043 19.000 -0.102 0.000 0.818 327 A HN 0.464 nan 8.150 nan 0.000 0.443 328 L N -0.667 120.407 121.223 -0.250 0.000 2.046 328 L HA -0.180 4.161 4.340 0.001 0.000 0.208 328 L C 2.504 179.295 176.870 -0.132 0.000 1.077 328 L CA 1.250 56.009 54.840 -0.135 0.000 0.747 328 L CB -0.485 41.398 42.059 -0.293 0.000 0.896 328 L HN 0.383 nan 8.230 nan 0.000 0.432 329 I N -0.350 120.073 120.570 -0.245 0.000 2.179 329 I HA -0.300 3.871 4.170 0.001 0.000 0.242 329 I C 2.620 178.632 176.117 -0.174 0.000 1.088 329 I CA 1.392 62.539 61.300 -0.254 0.000 1.357 329 I CB -0.272 37.603 38.000 -0.208 0.000 1.051 329 I HN 0.335 nan 8.210 nan 0.000 0.409 330 E N 0.430 120.529 120.200 -0.168 0.000 2.204 330 E HA -0.286 4.065 4.350 0.001 0.000 0.195 330 E C 2.122 178.615 176.600 -0.178 0.000 0.990 330 E CA 1.128 57.441 56.400 -0.145 0.000 0.821 330 E CB 0.118 29.735 29.700 -0.138 0.000 0.750 330 E HN 0.510 nan 8.360 nan 0.000 0.477 331 Q N -1.282 118.370 119.800 -0.246 0.000 2.324 331 Q HA -0.047 4.293 4.340 0.001 0.000 0.207 331 Q C 0.774 176.440 176.000 -0.557 0.000 0.928 331 Q CA 0.524 56.069 55.803 -0.428 0.000 0.890 331 Q CB 0.337 28.719 28.738 -0.594 0.000 1.001 331 Q HN 0.347 nan 8.270 nan 0.000 0.517 332 Y N -1.385 118.811 120.300 -0.174 0.000 2.445 332 Y HA 0.381 4.932 4.550 0.001 0.000 0.247 332 Y C 1.856 177.645 175.900 -0.184 0.000 1.129 332 Y CA 0.155 58.150 58.100 -0.175 0.000 1.251 332 Y CB 0.362 38.694 38.460 -0.212 0.000 1.176 332 Y HN 0.180 nan 8.280 nan 0.000 0.522 333 A N 1.475 124.246 122.820 -0.082 0.000 1.865 333 A HA 0.004 4.324 4.320 0.001 0.000 0.217 333 A C 1.708 179.356 177.584 0.106 0.000 1.191 333 A CA 1.029 53.079 52.037 0.022 0.000 0.623 333 A CB -1.198 17.847 19.000 0.074 0.000 0.826 333 A HN 0.283 nan 8.150 nan 0.000 0.444 334 A N 0.292 123.131 122.820 0.032 0.000 2.555 334 A HA 0.367 4.687 4.320 0.001 0.000 0.233 334 A C -0.715 176.886 177.584 0.029 0.000 1.060 334 A CA -0.094 51.956 52.037 0.022 0.000 0.759 334 A CB -0.197 18.794 19.000 -0.013 0.000 0.995 334 A HN 0.417 nan 8.150 nan 0.000 0.506 335 P HA 0.091 nan 4.420 nan 0.000 0.249 335 P C -0.147 177.161 177.300 0.013 0.000 1.241 335 P CA 0.319 63.426 63.100 0.012 0.000 0.781 335 P CB -0.092 31.610 31.700 0.005 0.000 1.088 336 L N 0.904 122.153 121.223 0.044 0.000 2.418 336 L HA 0.302 4.643 4.340 0.001 0.000 0.265 336 L C -2.036 174.857 176.870 0.039 0.000 1.143 336 L CA -2.384 52.474 54.840 0.031 0.000 0.809 336 L CB -0.231 41.874 42.059 0.078 0.000 1.124 336 L HN -0.257 nan 8.230 nan 0.000 0.456 337 P HA 0.103 nan 4.420 nan 0.000 0.270 337 P C -2.102 175.208 177.300 0.017 0.000 1.242 337 P CA -1.019 62.066 63.100 -0.024 0.000 0.768 337 P CB 0.389 32.046 31.700 -0.071 0.000 0.820 338 P HA -0.260 nan 4.420 nan 0.000 0.217 338 P C 1.310 178.663 177.300 0.088 0.000 1.148 338 P CA 1.665 64.843 63.100 0.130 0.000 0.828 338 P CB -0.179 31.554 31.700 0.055 0.000 0.783 339 A N -0.555 122.272 122.820 0.010 0.000 1.917 339 A HA -0.223 4.097 4.320 0.001 0.000 0.219 339 A C 2.315 179.866 177.584 -0.054 0.000 1.182 339 A CA 2.033 54.062 52.037 -0.014 0.000 0.633 339 A CB -1.806 17.177 19.000 -0.029 0.000 0.819 339 A HN 0.055 nan 8.150 nan 0.000 0.448 340 V N -1.278 118.542 119.914 -0.158 0.000 2.317 340 V HA -0.316 3.804 4.120 0.001 0.000 0.251 340 V C 2.313 178.211 176.094 -0.327 0.000 1.065 340 V CA 2.464 64.571 62.300 -0.322 0.000 1.049 340 V CB -0.982 30.488 31.823 -0.588 0.000 0.651 340 V HN 0.603 nan 8.190 nan 0.000 0.450 341 F N -0.899 119.038 119.950 -0.023 0.000 2.270 341 F HA 0.098 4.625 4.527 0.001 0.000 0.295 341 F C 2.059 177.846 175.800 -0.022 0.000 1.087 341 F CA 0.771 58.758 58.000 -0.021 0.000 1.365 341 F CB -0.646 38.328 39.000 -0.044 0.000 1.056 341 F HN 0.015 nan 8.300 nan 0.000 0.506 342 L N -0.224 121.084 121.223 0.140 0.000 2.046 342 L HA -0.109 4.232 4.340 0.001 0.000 0.208 342 L C 2.760 179.663 176.870 0.054 0.000 1.077 342 L CA 1.398 56.275 54.840 0.062 0.000 0.747 342 L CB -1.388 40.689 42.059 0.030 0.000 0.896 342 L HN 0.271 nan 8.230 nan 0.000 0.432 343 G N 0.181 109.003 108.800 0.037 0.000 2.446 343 G HA2 -0.285 3.676 3.960 0.001 0.000 0.217 343 G HA3 -0.285 3.676 3.960 0.001 0.000 0.217 343 G C 1.565 176.482 174.900 0.027 0.000 1.168 343 G CA 0.763 45.877 45.100 0.025 0.000 0.771 343 G HN 0.187 nan 8.290 nan 0.000 0.551 344 L N 1.337 122.597 121.223 0.062 0.000 2.017 344 L HA 0.167 4.508 4.340 0.001 0.000 0.208 344 L C 3.148 180.105 176.870 0.146 0.000 1.073 344 L CA 2.070 56.968 54.840 0.096 0.000 0.745 344 L CB -0.806 41.346 42.059 0.155 0.000 0.894 344 L HN 0.254 nan 8.230 nan 0.000 0.432 345 A N -0.321 122.599 122.820 0.167 0.000 1.865 345 A HA -0.304 4.016 4.320 0.001 0.000 0.217 345 A C 2.543 180.306 177.584 0.298 0.000 1.191 345 A CA 2.079 54.261 52.037 0.242 0.000 0.623 345 A CB -0.771 18.288 19.000 0.099 0.000 0.826 345 A HN 0.511 nan 8.150 nan 0.000 0.444 346 R N -0.707 119.895 120.500 0.170 0.000 2.105 346 R HA -0.213 4.128 4.340 0.001 0.000 0.239 346 R C 2.044 178.423 176.300 0.131 0.000 1.135 346 R CA 2.024 58.208 56.100 0.140 0.000 0.967 346 R CB -0.184 30.155 30.300 0.066 0.000 0.861 346 R HN 0.352 nan 8.270 nan 0.000 0.442 347 K N 0.435 120.885 120.400 0.084 0.000 2.057 347 K HA -0.006 4.315 4.320 0.001 0.000 0.206 347 K C 1.851 178.532 176.600 0.135 0.000 1.050 347 K CA 1.342 57.646 56.287 0.029 0.000 0.935 347 K CB -0.075 32.352 32.500 -0.122 0.000 0.715 347 K HN 0.218 nan 8.250 nan 0.000 0.439 348 I N -0.805 119.905 120.570 0.234 0.000 2.233 348 I HA -0.200 3.970 4.170 0.001 0.000 0.243 348 I C 0.454 176.750 176.117 0.297 0.000 1.093 348 I CA 0.713 62.193 61.300 0.300 0.000 1.380 348 I CB -0.107 38.088 38.000 0.325 0.000 1.067 348 I HN 0.035 nan 8.210 nan 0.000 0.413 349 Y N 3.186 123.641 120.300 0.259 0.000 2.937 349 Y HA 0.097 4.648 4.550 0.001 0.000 0.364 349 Y C 0.735 176.706 175.900 0.118 0.000 1.164 349 Y CA 0.173 58.391 58.100 0.196 0.000 2.025 349 Y CB -1.232 37.215 38.460 -0.022 0.000 2.155 349 Y HN 0.069 nan 8.280 nan 0.000 0.409 350 K N 0.000 120.534 120.400 0.223 0.000 2.780 350 K HA 0.000 4.320 4.320 0.001 0.000 0.191 350 K CA 0.000 56.377 56.287 0.149 0.000 0.838 350 K CB 0.000 32.580 32.500 0.134 0.000 1.064 350 K HN 0.000 nan 8.250 nan 0.000 0.543