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 1bpz_1_A DATA FIRST_RESID 5 DATA SEQUENCE KAPQETLNGG ITDMLTELAN FEKNVSQAIH KYNAYRKAAS VIAKYPHKIK DATA SEQUENCE SGAEAKKLPG VGTKIAEKID EFLATGKLRK LEKIRQDDTS SSINFLTRVS DATA SEQUENCE GIGPSAARKF VDEGIKTLED LRKNEDKLNH HQRIGLKYFG DFEKRIPREE DATA SEQUENCE MLQMQDIVLN EVKKVDSEYI ATVCGSFRRG AESSGDMDVL LTHPSFTSES DATA SEQUENCE TKQPKLLHQV VEQLQKVHFI TDTLSKGETK FMGVCQLPSK NDEKEYPHRR DATA SEQUENCE IDIRLIPKDQ YYCGVLYFTG SDIFNKNMRA HALEKGFTIN EYTIRPLGVT DATA SEQUENCE GVAGEPLPVD SEKDIFDYIQ WKYREPKDRS E 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.595 176.600 -0.009 0.000 0.988 5 K CA 0.000 56.281 56.287 -0.010 0.000 0.838 5 K CB 0.000 32.488 32.500 -0.021 0.000 1.064 6 A N 5.156 127.970 122.820 -0.009 0.000 2.442 6 A HA 0.578 5.136 4.320 0.397 0.000 0.284 6 A C -2.464 175.113 177.584 -0.011 0.000 1.058 6 A CA -0.940 51.093 52.037 -0.006 0.000 0.738 6 A CB 1.091 20.098 19.000 0.010 0.000 1.242 6 A HN 0.611 nan 8.150 nan 0.000 0.421 7 P HA 0.020 nan 4.420 nan 0.000 0.203 7 P C 0.818 178.113 177.300 -0.007 0.000 1.206 7 P CA 1.303 64.388 63.100 -0.025 0.000 0.896 7 P CB -0.134 31.535 31.700 -0.051 0.000 0.728 8 Q N -0.982 118.815 119.800 -0.004 0.000 2.143 8 Q HA -0.366 4.212 4.340 0.397 0.000 0.194 8 Q C 1.080 177.098 176.000 0.030 0.000 0.692 8 Q CA 1.960 57.774 55.803 0.018 0.000 1.479 8 Q CB -2.114 26.642 28.738 0.031 0.000 1.858 8 Q HN 0.410 nan 8.270 nan 0.000 0.667 9 E N 0.679 120.894 120.200 0.024 0.000 2.004 9 E HA -0.104 4.484 4.350 0.397 0.000 0.193 9 E C 1.741 178.366 176.600 0.042 0.000 0.985 9 E CA 1.553 57.973 56.400 0.034 0.000 0.832 9 E CB -0.254 29.464 29.700 0.031 0.000 0.787 9 E HN 0.459 nan 8.360 nan 0.000 0.466 10 T N 0.980 115.554 114.554 0.033 0.000 3.139 10 T HA -0.073 4.515 4.350 0.397 0.000 0.267 10 T C 1.616 176.341 174.700 0.042 0.000 1.164 10 T CA 0.256 62.377 62.100 0.035 0.000 1.075 10 T CB -0.195 68.687 68.868 0.024 0.000 0.904 10 T HN 0.026 nan 8.240 nan 0.000 0.540 11 L N 0.228 121.477 121.223 0.045 0.000 1.972 11 L HA 0.169 4.747 4.340 0.397 0.000 0.209 11 L C 1.979 178.903 176.870 0.090 0.000 1.125 11 L CA 1.613 56.485 54.840 0.055 0.000 0.784 11 L CB -0.152 41.929 42.059 0.036 0.000 0.902 11 L HN 0.265 nan 8.230 nan 0.000 0.444 12 N N -1.177 117.584 118.700 0.102 0.000 2.197 12 N HA 0.060 5.038 4.740 0.397 0.000 0.201 12 N C 1.481 177.071 175.510 0.133 0.000 1.148 12 N CA 0.489 53.621 53.050 0.135 0.000 0.883 12 N CB 0.504 39.083 38.487 0.153 0.000 1.012 12 N HN 0.346 nan 8.380 nan 0.000 0.507 13 G N 1.186 110.049 108.800 0.105 0.000 2.656 13 G HA2 -0.369 3.830 3.960 0.397 0.000 0.223 13 G HA3 -0.369 3.830 3.960 0.397 0.000 0.223 13 G C 1.560 176.532 174.900 0.120 0.000 1.130 13 G CA 1.471 46.627 45.100 0.094 0.000 0.758 13 G HN 0.402 nan 8.290 nan 0.000 0.608 14 G N 0.909 109.836 108.800 0.211 0.000 2.491 14 G HA2 -0.233 3.965 3.960 0.397 0.000 0.218 14 G HA3 -0.233 3.965 3.960 0.397 0.000 0.218 14 G C 1.794 176.769 174.900 0.124 0.000 1.180 14 G CA 1.003 46.328 45.100 0.375 0.000 0.774 14 G HN 0.475 nan 8.290 nan 0.000 0.562 15 I N 1.017 121.715 120.570 0.213 0.000 2.127 15 I HA -0.200 4.208 4.170 0.397 0.000 0.241 15 I C 3.017 179.064 176.117 -0.116 0.000 1.075 15 I CA 1.792 63.051 61.300 -0.069 0.000 1.334 15 I CB -0.653 37.433 38.000 0.144 0.000 1.040 15 I HN 0.164 nan 8.210 nan 0.000 0.405 16 T N -0.348 114.202 114.554 -0.007 0.000 2.897 16 T HA -0.153 4.435 4.350 0.397 0.000 0.271 16 T C 1.223 175.902 174.700 -0.035 0.000 1.084 16 T CA 1.319 63.415 62.100 -0.007 0.000 1.123 16 T CB -0.292 68.595 68.868 0.032 0.000 0.865 16 T HN 0.339 nan 8.240 nan 0.000 0.496 17 D N 1.373 121.739 120.400 -0.057 0.000 2.259 17 D HA 0.085 4.963 4.640 0.397 0.000 0.216 17 D C 2.175 178.401 176.300 -0.123 0.000 0.961 17 D CA 0.627 54.593 54.000 -0.056 0.000 0.878 17 D CB -0.477 40.318 40.800 -0.008 0.000 1.009 17 D HN 0.510 nan 8.370 nan 0.000 0.490 18 M N -0.258 119.197 119.600 -0.242 0.000 2.202 18 M HA -0.093 4.625 4.480 0.397 0.000 0.262 18 M C 1.781 177.924 176.300 -0.260 0.000 1.063 18 M CA 1.382 56.496 55.300 -0.310 0.000 1.097 18 M CB -0.365 31.881 32.600 -0.591 0.000 1.382 18 M HN -0.087 nan 8.290 nan 0.000 0.413 19 L N 0.386 121.482 121.223 -0.212 0.000 1.988 19 L HA -0.133 4.445 4.340 0.397 0.000 0.207 19 L C 2.535 179.299 176.870 -0.176 0.000 1.071 19 L CA 2.010 56.752 54.840 -0.163 0.000 0.744 19 L CB -1.172 40.864 42.059 -0.039 0.000 0.893 19 L HN 0.394 nan 8.230 nan 0.000 0.433 20 T N -1.039 113.460 114.554 -0.092 0.000 2.929 20 T HA -0.217 4.371 4.350 0.397 0.000 0.271 20 T C 1.674 176.353 174.700 -0.036 0.000 1.085 20 T CA 1.233 63.309 62.100 -0.041 0.000 1.125 20 T CB -0.070 68.798 68.868 0.001 0.000 0.874 20 T HN 0.317 nan 8.240 nan 0.000 0.494 21 E N 0.402 120.553 120.200 -0.082 0.000 2.028 21 E HA -0.108 4.480 4.350 0.397 0.000 0.191 21 E C 1.942 178.499 176.600 -0.072 0.000 0.988 21 E CA 0.754 57.123 56.400 -0.052 0.000 0.799 21 E CB -0.167 29.482 29.700 -0.085 0.000 0.755 21 E HN 0.153 nan 8.360 nan 0.000 0.447 22 L N 0.879 121.945 121.223 -0.261 0.000 2.021 22 L HA -0.230 4.348 4.340 0.397 0.000 0.215 22 L C 2.346 179.003 176.870 -0.357 0.000 1.074 22 L CA 2.195 56.727 54.840 -0.514 0.000 0.760 22 L CB -1.290 40.211 42.059 -0.930 0.000 0.889 22 L HN 0.277 nan 8.230 nan 0.000 0.433 23 A N -0.683 122.010 122.820 -0.212 0.000 1.845 23 A HA -0.227 4.331 4.320 0.397 0.000 0.215 23 A C 2.155 180.028 177.584 0.482 0.000 1.195 23 A CA 1.884 54.005 52.037 0.141 0.000 0.616 23 A CB -0.682 18.340 19.000 0.038 0.000 0.832 23 A HN 0.513 nan 8.150 nan 0.000 0.443 24 N N -0.842 118.055 118.700 0.328 0.000 2.069 24 N HA -0.184 4.794 4.740 0.397 0.000 0.191 24 N C 1.506 177.132 175.510 0.194 0.000 1.031 24 N CA 1.731 54.926 53.050 0.241 0.000 0.852 24 N CB -0.716 37.869 38.487 0.164 0.000 1.018 24 N HN 0.528 nan 8.380 nan 0.000 0.423 25 F N 2.570 122.540 119.950 0.033 0.000 2.120 25 F HA -0.189 4.575 4.527 0.396 0.000 0.300 25 F C 2.219 178.035 175.800 0.027 0.000 1.095 25 F CA 1.464 59.472 58.000 0.013 0.000 1.249 25 F CB -0.017 38.970 39.000 -0.021 0.000 0.995 25 F HN -0.012 nan 8.300 nan 0.000 0.480 26 E N 0.599 121.054 120.200 0.425 0.000 2.047 26 E HA -0.228 4.360 4.350 0.397 0.000 0.191 26 E C 2.126 178.796 176.600 0.117 0.000 0.987 26 E CA 1.195 57.792 56.400 0.328 0.000 0.799 26 E CB -0.478 29.463 29.700 0.402 0.000 0.752 26 E HN 0.481 nan 8.360 nan 0.000 0.449 27 K N 1.141 121.586 120.400 0.074 0.000 1.968 27 K HA -0.184 4.374 4.320 0.397 0.000 0.222 27 K C 1.899 178.406 176.600 -0.155 0.000 1.043 27 K CA 1.993 58.179 56.287 -0.168 0.000 0.991 27 K CB -0.211 31.990 32.500 -0.497 0.000 0.744 27 K HN 0.035 nan 8.250 nan 0.000 0.445 28 N N -0.505 118.098 118.700 -0.162 0.000 2.037 28 N HA -0.202 4.776 4.740 0.397 0.000 0.196 28 N C 1.551 176.956 175.510 -0.176 0.000 1.034 28 N CA 1.812 54.774 53.050 -0.147 0.000 0.861 28 N CB -0.050 38.373 38.487 -0.106 0.000 1.039 28 N HN 0.048 nan 8.380 nan 0.000 0.427 29 V N -1.148 118.600 119.914 -0.276 0.000 3.643 29 V HA 0.152 4.510 4.120 0.397 0.000 0.280 29 V C 1.351 177.261 176.094 -0.308 0.000 1.351 29 V CA 0.636 62.727 62.300 -0.348 0.000 1.073 29 V CB 0.941 32.379 31.823 -0.642 0.000 0.863 29 V HN 0.180 nan 8.190 nan 0.000 0.436 30 S N -0.794 114.772 115.700 -0.224 0.000 2.527 30 S HA 0.086 4.794 4.470 0.397 0.000 0.227 30 S C 0.693 175.273 174.600 -0.035 0.000 1.059 30 S CA 0.055 58.205 58.200 -0.082 0.000 0.919 30 S CB 0.210 63.442 63.200 0.055 0.000 0.805 30 S HN 0.659 nan 8.310 nan 0.000 0.500 31 Q N -0.718 119.054 119.800 -0.047 0.000 2.477 31 Q HA -0.146 4.432 4.340 0.397 0.000 0.279 31 Q C -0.273 175.718 176.000 -0.016 0.000 1.144 31 Q CA 0.490 56.264 55.803 -0.049 0.000 0.898 31 Q CB -2.038 26.665 28.738 -0.059 0.000 1.244 31 Q HN 0.454 nan 8.270 nan 0.000 0.485 32 A N 0.601 123.440 122.820 0.032 0.000 3.000 32 A HA 0.510 5.068 4.320 0.397 0.000 0.315 32 A C 0.926 178.559 177.584 0.082 0.000 1.434 32 A CA -0.394 51.690 52.037 0.078 0.000 1.108 32 A CB -0.145 18.948 19.000 0.155 0.000 1.171 32 A HN 0.317 nan 8.150 nan 0.000 0.524 33 I N 0.674 121.209 120.570 -0.060 0.000 2.454 33 I HA -0.196 4.212 4.170 0.397 0.000 0.254 33 I C 2.138 178.265 176.117 0.017 0.000 1.156 33 I CA 1.343 62.613 61.300 -0.051 0.000 1.433 33 I CB -0.384 37.460 38.000 -0.260 0.000 1.082 33 I HN 0.619 nan 8.210 nan 0.000 0.432 34 H N 0.836 119.999 119.070 0.154 0.000 2.317 34 H HA 0.039 4.832 4.556 0.396 0.000 0.304 34 H C 2.131 177.526 175.328 0.111 0.000 1.067 34 H CA 1.033 57.149 56.048 0.113 0.000 1.352 34 H CB -0.265 29.537 29.762 0.066 0.000 1.398 34 H HN 0.285 nan 8.280 nan 0.000 0.510 35 K N 0.480 121.031 120.400 0.251 0.000 2.152 35 K HA -0.180 4.378 4.320 0.397 0.000 0.206 35 K C 2.165 178.938 176.600 0.289 0.000 1.048 35 K CA 1.149 57.556 56.287 0.200 0.000 0.933 35 K CB -0.236 32.401 32.500 0.228 0.000 0.721 35 K HN 0.276 nan 8.250 nan 0.000 0.447 36 Y N 2.083 122.498 120.300 0.192 0.000 2.133 36 Y HA -0.202 4.585 4.550 0.396 0.000 0.287 36 Y C 1.504 177.513 175.900 0.182 0.000 1.134 36 Y CA 1.814 60.035 58.100 0.202 0.000 1.133 36 Y CB -0.538 37.983 38.460 0.102 0.000 0.987 36 Y HN 0.062 nan 8.280 nan 0.000 0.502 37 N N 0.568 119.238 118.700 -0.050 0.000 2.289 37 N HA -0.155 4.823 4.740 0.397 0.000 0.184 37 N C 1.905 177.359 175.510 -0.093 0.000 1.016 37 N CA 1.144 54.105 53.050 -0.149 0.000 0.872 37 N CB -0.322 38.211 38.487 0.077 0.000 0.973 37 N HN 0.554 nan 8.380 nan 0.000 0.433 38 A N 0.614 123.413 122.820 -0.036 0.000 1.824 38 A HA -0.186 4.372 4.320 0.397 0.000 0.215 38 A C 1.631 179.162 177.584 -0.088 0.000 1.209 38 A CA 1.250 53.235 52.037 -0.087 0.000 0.614 38 A CB -1.298 17.599 19.000 -0.171 0.000 0.852 38 A HN 0.281 nan 8.150 nan 0.000 0.447 39 Y N 1.235 121.482 120.300 -0.087 0.000 2.173 39 Y HA -0.354 4.434 4.550 0.396 0.000 0.282 39 Y C 2.680 178.497 175.900 -0.138 0.000 1.192 39 Y CA 2.213 60.255 58.100 -0.096 0.000 1.176 39 Y CB -0.492 37.918 38.460 -0.083 0.000 0.969 39 Y HN 0.462 nan 8.280 nan 0.000 0.519 40 R N 0.623 121.091 120.500 -0.053 0.000 2.070 40 R HA -0.151 4.427 4.340 0.397 0.000 0.233 40 R C 2.274 178.542 176.300 -0.054 0.000 1.137 40 R CA 1.594 57.617 56.100 -0.129 0.000 0.945 40 R CB -0.783 29.342 30.300 -0.290 0.000 0.845 40 R HN 0.206 nan 8.270 nan 0.000 0.430 41 K N 2.256 122.626 120.400 -0.050 0.000 2.044 41 K HA -0.148 4.410 4.320 0.397 0.000 0.210 41 K C 2.010 178.602 176.600 -0.013 0.000 1.049 41 K CA 1.919 58.192 56.287 -0.023 0.000 0.927 41 K CB -0.442 32.047 32.500 -0.017 0.000 0.713 41 K HN 0.232 nan 8.250 nan 0.000 0.443 42 A N 1.869 124.677 122.820 -0.020 0.000 1.836 42 A HA -0.125 4.434 4.320 0.397 0.000 0.215 42 A C 2.621 180.210 177.584 0.007 0.000 1.214 42 A CA 3.145 55.174 52.037 -0.014 0.000 0.636 42 A CB -1.524 17.467 19.000 -0.016 0.000 0.847 42 A HN 0.602 nan 8.150 nan 0.000 0.451 43 A N -0.246 122.590 122.820 0.026 0.000 1.954 43 A HA -0.271 4.287 4.320 0.397 0.000 0.222 43 A C 2.551 180.149 177.584 0.023 0.000 1.199 43 A CA 3.541 55.592 52.037 0.024 0.000 0.657 43 A CB -1.373 17.638 19.000 0.019 0.000 0.823 43 A HN 1.352 nan 8.150 nan 0.000 0.463 44 S N -0.055 115.655 115.700 0.017 0.000 2.355 44 S HA -0.180 4.528 4.470 0.397 0.000 0.222 44 S C 1.969 176.590 174.600 0.035 0.000 1.031 44 S CA 2.069 60.284 58.200 0.025 0.000 0.993 44 S CB -1.574 61.638 63.200 0.020 0.000 0.859 44 S HN 1.313 nan 8.310 nan 0.000 0.453 45 V N 2.508 122.438 119.914 0.027 0.000 2.287 45 V HA -0.162 4.196 4.120 0.397 0.000 0.248 45 V C 2.582 178.710 176.094 0.057 0.000 1.053 45 V CA 1.813 64.134 62.300 0.035 0.000 1.027 45 V CB -1.489 30.341 31.823 0.012 0.000 0.646 45 V HN 0.712 nan 8.190 nan 0.000 0.447 46 I N 1.044 121.636 120.570 0.036 0.000 2.454 46 I HA -0.042 4.366 4.170 0.397 0.000 0.254 46 I C 2.490 178.676 176.117 0.116 0.000 1.156 46 I CA 1.941 63.280 61.300 0.066 0.000 1.433 46 I CB -0.712 37.310 38.000 0.037 0.000 1.082 46 I HN 0.298 nan 8.210 nan 0.000 0.432 47 A N 1.306 124.174 122.820 0.080 0.000 1.972 47 A HA -0.164 4.394 4.320 0.397 0.000 0.219 47 A C 2.384 180.015 177.584 0.079 0.000 1.169 47 A CA 1.691 53.772 52.037 0.074 0.000 0.635 47 A CB -0.505 18.526 19.000 0.052 0.000 0.810 47 A HN 0.533 nan 8.150 nan 0.000 0.446 48 K N -1.823 118.631 120.400 0.090 0.000 2.137 48 K HA -0.023 4.535 4.320 0.397 0.000 0.202 48 K C 0.196 176.855 176.600 0.100 0.000 1.052 48 K CA 0.096 56.431 56.287 0.080 0.000 0.961 48 K CB -0.185 32.357 32.500 0.071 0.000 0.741 48 K HN 0.517 nan 8.250 nan 0.000 0.452 49 Y N 4.476 124.777 120.300 0.001 0.000 2.834 49 Y HA -0.020 4.767 4.550 0.395 0.000 0.355 49 Y C -2.032 173.826 175.900 -0.069 0.000 1.287 49 Y CA -2.151 55.947 58.100 -0.003 0.000 1.647 49 Y CB 0.392 38.878 38.460 0.043 0.000 1.221 49 Y HN -0.012 nan 8.280 nan 0.000 0.519 50 P HA -0.023 nan 4.420 nan 0.000 0.272 50 P C -0.980 175.563 177.300 -1.262 0.000 1.542 50 P CA 1.237 63.907 63.100 -0.717 0.000 0.846 50 P CB -0.300 31.021 31.700 -0.632 0.000 1.782 51 H N -1.291 117.503 119.070 -0.461 0.000 2.918 51 H HA 0.304 5.098 4.556 0.397 0.000 0.303 51 H C -0.509 174.794 175.328 -0.042 0.000 1.380 51 H CA -0.812 55.062 56.048 -0.290 0.000 1.134 51 H CB 1.377 30.903 29.762 -0.394 0.000 1.842 51 H HN -0.120 nan 8.280 nan 0.000 0.533 52 K N 1.862 122.382 120.400 0.200 0.000 2.240 52 K HA 0.356 4.914 4.320 0.397 0.000 0.271 52 K C -0.410 176.332 176.600 0.237 0.000 1.018 52 K CA -0.516 55.878 56.287 0.178 0.000 0.874 52 K CB 0.485 33.049 32.500 0.106 0.000 1.098 52 K HN 0.393 nan 8.250 nan 0.000 0.458 53 I N 5.122 125.853 120.570 0.268 0.000 2.668 53 I HA -0.071 4.337 4.170 0.397 0.000 0.285 53 I C 1.366 177.564 176.117 0.135 0.000 1.168 53 I CA 0.295 61.731 61.300 0.226 0.000 1.424 53 I CB 0.596 38.699 38.000 0.173 0.000 1.377 53 I HN 0.521 nan 8.210 nan 0.000 0.560 54 K N 3.811 124.274 120.400 0.105 0.000 2.354 54 K HA 0.161 4.719 4.320 0.397 0.000 0.194 54 K C 0.305 176.933 176.600 0.047 0.000 1.045 54 K CA 0.336 56.660 56.287 0.062 0.000 1.026 54 K CB 0.514 33.042 32.500 0.048 0.000 0.866 54 K HN 0.787 nan 8.250 nan 0.000 0.530 55 S N -2.327 113.403 115.700 0.049 0.000 2.607 55 S HA 0.473 5.181 4.470 0.397 0.000 0.273 55 S C 1.003 175.620 174.600 0.029 0.000 1.148 55 S CA -0.384 57.837 58.200 0.035 0.000 0.833 55 S CB 1.415 64.629 63.200 0.023 0.000 1.130 55 S HN 0.026 nan 8.310 nan 0.000 0.470 56 G N 0.995 109.812 108.800 0.027 0.000 2.421 56 G HA2 0.062 4.261 3.960 0.397 0.000 0.216 56 G HA3 0.062 4.261 3.960 0.397 0.000 0.216 56 G C 1.554 176.452 174.900 -0.003 0.000 1.171 56 G CA 0.961 46.072 45.100 0.019 0.000 0.775 56 G HN 1.358 nan 8.290 nan 0.000 0.543 57 A N 0.685 123.504 122.820 -0.001 0.000 1.978 57 A HA -0.107 4.451 4.320 0.397 0.000 0.220 57 A C 2.156 179.729 177.584 -0.020 0.000 1.170 57 A CA 2.134 54.166 52.037 -0.009 0.000 0.636 57 A CB -0.470 18.529 19.000 -0.002 0.000 0.810 57 A HN 0.535 nan 8.150 nan 0.000 0.448 58 E N -0.134 120.058 120.200 -0.013 0.000 2.077 58 E HA -0.136 4.452 4.350 0.397 0.000 0.193 58 E C 2.100 178.641 176.600 -0.098 0.000 0.989 58 E CA 1.101 57.487 56.400 -0.023 0.000 0.800 58 E CB -0.248 29.465 29.700 0.022 0.000 0.746 58 E HN 0.547 nan 8.360 nan 0.000 0.452 59 A N 1.347 124.101 122.820 -0.110 0.000 1.929 59 A HA -0.146 4.413 4.320 0.397 0.000 0.216 59 A C 2.083 179.584 177.584 -0.140 0.000 1.176 59 A CA 1.472 53.399 52.037 -0.184 0.000 0.628 59 A CB -0.442 18.490 19.000 -0.114 0.000 0.816 59 A HN 0.227 nan 8.150 nan 0.000 0.444 60 K N 0.653 121.005 120.400 -0.079 0.000 2.144 60 K HA -0.273 4.285 4.320 0.397 0.000 0.209 60 K C 2.043 178.606 176.600 -0.061 0.000 1.047 60 K CA 2.108 58.360 56.287 -0.058 0.000 0.927 60 K CB -0.223 32.255 32.500 -0.037 0.000 0.716 60 K HN 0.513 nan 8.250 nan 0.000 0.454 61 K N 0.407 120.767 120.400 -0.067 0.000 2.362 61 K HA -0.143 4.415 4.320 0.397 0.000 0.202 61 K C 0.039 176.602 176.600 -0.062 0.000 1.045 61 K CA 0.607 56.863 56.287 -0.052 0.000 0.936 61 K CB -0.015 32.457 32.500 -0.048 0.000 0.747 61 K HN 0.083 nan 8.250 nan 0.000 0.467 62 L N 2.211 123.375 121.223 -0.100 0.000 2.399 62 L HA 0.257 4.835 4.340 0.397 0.000 0.266 62 L C -2.202 174.636 176.870 -0.054 0.000 1.114 62 L CA -2.044 52.742 54.840 -0.090 0.000 0.804 62 L CB 0.668 42.636 42.059 -0.152 0.000 1.146 62 L HN -0.002 nan 8.230 nan 0.000 0.451 63 P HA 0.247 nan 4.420 nan 0.000 0.252 63 P C 0.621 177.904 177.300 -0.028 0.000 1.727 63 P CA 0.269 63.355 63.100 -0.022 0.000 1.134 63 P CB 0.480 32.178 31.700 -0.005 0.000 1.876 64 G N 1.059 109.834 108.800 -0.041 0.000 2.977 64 G HA2 -0.109 4.089 3.960 0.397 0.000 0.211 64 G HA3 -0.109 4.089 3.960 0.397 0.000 0.211 64 G C -0.223 174.636 174.900 -0.068 0.000 0.994 64 G CA -0.390 44.679 45.100 -0.052 0.000 0.795 64 G HN 0.333 nan 8.290 nan 0.000 0.518 65 V N 1.082 120.958 119.914 -0.064 0.000 2.785 65 V HA 0.824 5.182 4.120 0.397 0.000 0.300 65 V C 0.963 177.020 176.094 -0.062 0.000 1.062 65 V CA 0.607 62.867 62.300 -0.067 0.000 1.029 65 V CB 1.255 33.037 31.823 -0.068 0.000 1.024 65 V HN 0.939 nan 8.190 nan 0.000 0.477 66 G N 0.504 109.267 108.800 -0.062 0.000 2.663 66 G HA2 0.431 4.630 3.960 0.397 0.000 0.299 66 G HA3 0.431 4.630 3.960 0.397 0.000 0.299 66 G C 0.493 175.368 174.900 -0.042 0.000 1.372 66 G CA 0.432 45.500 45.100 -0.053 0.000 0.781 66 G HN 0.725 nan 8.290 nan 0.000 0.491 67 T N -0.177 114.357 114.554 -0.034 0.000 2.570 67 T HA -0.204 4.384 4.350 0.397 0.000 0.266 67 T C 2.206 176.896 174.700 -0.017 0.000 1.071 67 T CA 2.634 64.722 62.100 -0.021 0.000 1.172 67 T CB -0.622 68.236 68.868 -0.017 0.000 0.864 67 T HN 0.508 nan 8.240 nan 0.000 0.421 68 K N 0.355 120.741 120.400 -0.024 0.000 2.059 68 K HA -0.090 4.468 4.320 0.397 0.000 0.212 68 K C 2.388 178.989 176.600 0.002 0.000 1.050 68 K CA 2.001 58.281 56.287 -0.012 0.000 0.927 68 K CB -0.477 32.010 32.500 -0.021 0.000 0.714 68 K HN 0.463 nan 8.250 nan 0.000 0.447 69 I N 0.871 121.429 120.570 -0.020 0.000 2.546 69 I HA -0.183 4.225 4.170 0.397 0.000 0.255 69 I C 2.531 178.659 176.117 0.019 0.000 1.163 69 I CA 0.518 61.828 61.300 0.017 0.000 1.457 69 I CB -0.283 37.704 38.000 -0.022 0.000 1.092 69 I HN 0.165 nan 8.210 nan 0.000 0.434 70 A N 1.014 123.834 122.820 -0.000 0.000 1.877 70 A HA -0.227 4.331 4.320 0.397 0.000 0.216 70 A C 2.161 179.759 177.584 0.023 0.000 1.186 70 A CA 1.691 53.731 52.037 0.005 0.000 0.620 70 A CB -0.594 18.401 19.000 -0.008 0.000 0.822 70 A HN 0.456 nan 8.150 nan 0.000 0.443 71 E N 0.219 120.431 120.200 0.020 0.000 2.160 71 E HA -0.214 4.374 4.350 0.397 0.000 0.195 71 E C 1.959 178.586 176.600 0.044 0.000 0.991 71 E CA 1.266 57.683 56.400 0.029 0.000 0.810 71 E CB -0.219 29.495 29.700 0.022 0.000 0.742 71 E HN 0.587 nan 8.360 nan 0.000 0.466 72 K N 0.946 121.374 120.400 0.046 0.000 1.991 72 K HA -0.138 4.420 4.320 0.397 0.000 0.212 72 K C 2.283 178.937 176.600 0.090 0.000 1.049 72 K CA 1.318 57.637 56.287 0.052 0.000 0.932 72 K CB -0.365 32.160 32.500 0.041 0.000 0.717 72 K HN 0.180 nan 8.250 nan 0.000 0.441 73 I N 1.890 122.514 120.570 0.091 0.000 2.300 73 I HA -0.307 4.101 4.170 0.397 0.000 0.252 73 I C 1.567 177.782 176.117 0.164 0.000 1.119 73 I CA 1.390 62.783 61.300 0.154 0.000 1.384 73 I CB -0.741 37.324 38.000 0.108 0.000 1.062 73 I HN 0.169 nan 8.210 nan 0.000 0.426 74 D N 0.624 121.085 120.400 0.101 0.000 2.123 74 D HA -0.168 4.710 4.640 0.397 0.000 0.200 74 D C 2.108 178.458 176.300 0.084 0.000 0.976 74 D CA 1.003 55.048 54.000 0.076 0.000 0.831 74 D CB -0.228 40.600 40.800 0.047 0.000 0.974 74 D HN 0.394 nan 8.370 nan 0.000 0.469 75 E N -0.728 119.531 120.200 0.098 0.000 2.110 75 E HA -0.168 4.420 4.350 0.397 0.000 0.193 75 E C 1.851 178.547 176.600 0.160 0.000 0.988 75 E CA 0.454 56.913 56.400 0.098 0.000 0.804 75 E CB -0.059 29.692 29.700 0.084 0.000 0.745 75 E HN 0.130 nan 8.360 nan 0.000 0.458 76 F N 1.158 121.113 119.950 0.007 0.000 2.060 76 F HA -0.201 4.564 4.527 0.397 0.000 0.295 76 F C 2.010 177.817 175.800 0.011 0.000 1.120 76 F CA 0.892 58.897 58.000 0.008 0.000 1.205 76 F CB -0.750 38.257 39.000 0.011 0.000 0.986 76 F HN 0.034 nan 8.300 nan 0.000 0.470 77 L N 0.660 121.871 121.223 -0.019 0.000 1.978 77 L HA -0.252 4.326 4.340 0.397 0.000 0.218 77 L C 2.714 179.502 176.870 -0.136 0.000 1.075 77 L CA 2.320 57.071 54.840 -0.149 0.000 0.767 77 L CB -1.903 40.148 42.059 -0.013 0.000 0.890 77 L HN 0.281 nan 8.230 nan 0.000 0.434 78 A N -1.158 121.633 122.820 -0.049 0.000 1.834 78 A HA -0.262 4.296 4.320 0.397 0.000 0.216 78 A C 2.364 179.920 177.584 -0.047 0.000 1.203 78 A CA 3.188 55.204 52.037 -0.035 0.000 0.621 78 A CB -1.336 17.662 19.000 -0.003 0.000 0.841 78 A HN 0.562 nan 8.150 nan 0.000 0.446 79 T N -4.094 110.447 114.554 -0.023 0.000 2.812 79 T HA 0.316 4.904 4.350 0.397 0.000 0.264 79 T C 1.588 176.261 174.700 -0.044 0.000 1.042 79 T CA 1.672 63.765 62.100 -0.012 0.000 1.140 79 T CB -0.423 68.462 68.868 0.030 0.000 0.870 79 T HN 1.966 nan 8.240 nan 0.000 0.445 80 G N 0.620 109.354 108.800 -0.109 0.000 2.159 80 G HA2 -0.139 4.059 3.960 0.397 0.000 0.227 80 G HA3 -0.139 4.059 3.960 0.397 0.000 0.227 80 G C 0.011 174.924 174.900 0.022 0.000 0.986 80 G CA 0.318 45.296 45.100 -0.203 0.000 0.651 80 G HN 0.811 nan 8.290 nan 0.000 0.523 81 K N -2.003 118.530 120.400 0.222 0.000 2.412 81 K HA 0.764 5.322 4.320 0.397 0.000 0.267 81 K C -1.946 174.816 176.600 0.269 0.000 0.923 81 K CA -0.920 55.553 56.287 0.311 0.000 0.747 81 K CB 1.105 33.691 32.500 0.143 0.000 1.450 81 K HN 0.312 nan 8.250 nan 0.000 0.346 82 L N 1.743 123.039 121.223 0.122 0.000 2.555 82 L HA 0.399 4.977 4.340 0.397 0.000 0.264 82 L C 0.751 177.629 176.870 0.014 0.000 0.972 82 L CA -0.138 54.732 54.840 0.049 0.000 0.876 82 L CB 1.506 43.549 42.059 -0.027 0.000 1.216 82 L HN 0.599 nan 8.230 nan 0.000 0.415 83 R N 1.968 122.480 120.500 0.018 0.000 2.133 83 R HA -0.253 4.325 4.340 0.397 0.000 0.245 83 R C 1.833 178.126 176.300 -0.012 0.000 1.137 83 R CA 2.478 58.582 56.100 0.008 0.000 0.947 83 R CB 0.055 30.362 30.300 0.012 0.000 0.865 83 R HN 0.714 nan 8.270 nan 0.000 0.437 84 K N 0.251 120.631 120.400 -0.033 0.000 2.034 84 K HA -0.223 4.335 4.320 0.397 0.000 0.214 84 K C 2.024 178.563 176.600 -0.101 0.000 1.051 84 K CA 1.796 58.039 56.287 -0.072 0.000 0.931 84 K CB -0.285 32.148 32.500 -0.110 0.000 0.715 84 K HN 0.102 nan 8.250 nan 0.000 0.446 85 L N 1.971 123.127 121.223 -0.111 0.000 2.191 85 L HA -0.176 4.402 4.340 0.397 0.000 0.212 85 L C 2.355 179.202 176.870 -0.039 0.000 1.103 85 L CA 2.014 56.789 54.840 -0.109 0.000 0.769 85 L CB -0.573 41.415 42.059 -0.118 0.000 0.908 85 L HN 0.447 nan 8.230 nan 0.000 0.438 86 E N -0.730 119.460 120.200 -0.016 0.000 2.072 86 E HA -0.268 4.320 4.350 0.397 0.000 0.190 86 E C 2.182 178.792 176.600 0.017 0.000 0.982 86 E CA 1.128 57.533 56.400 0.008 0.000 0.803 86 E CB -0.470 29.241 29.700 0.019 0.000 0.755 86 E HN 0.479 nan 8.360 nan 0.000 0.453 87 K N 1.259 121.668 120.400 0.014 0.000 2.009 87 K HA -0.189 4.370 4.320 0.397 0.000 0.210 87 K C 2.251 178.886 176.600 0.058 0.000 1.049 87 K CA 1.852 58.158 56.287 0.032 0.000 0.929 87 K CB -0.317 32.203 32.500 0.033 0.000 0.714 87 K HN 0.234 nan 8.250 nan 0.000 0.440 88 I N 1.149 121.758 120.570 0.065 0.000 2.118 88 I HA -0.327 4.081 4.170 0.397 0.000 0.241 88 I C 2.652 178.848 176.117 0.131 0.000 1.070 88 I CA 1.670 63.062 61.300 0.153 0.000 1.327 88 I CB -0.255 37.838 38.000 0.154 0.000 1.034 88 I HN 0.223 nan 8.210 nan 0.000 0.405 89 R N 0.350 120.898 120.500 0.079 0.000 2.120 89 R HA -0.235 4.343 4.340 0.397 0.000 0.234 89 R C 2.261 178.596 176.300 0.058 0.000 1.123 89 R CA 1.621 57.763 56.100 0.069 0.000 0.975 89 R CB -0.294 30.032 30.300 0.044 0.000 0.866 89 R HN 0.525 nan 8.270 nan 0.000 0.446 90 Q N 1.050 120.881 119.800 0.051 0.000 2.187 90 Q HA -0.072 4.506 4.340 0.397 0.000 0.199 90 Q C -0.039 175.990 176.000 0.047 0.000 0.957 90 Q CA 1.061 56.889 55.803 0.041 0.000 0.857 90 Q CB -0.322 28.435 28.738 0.033 0.000 0.929 90 Q HN 0.138 nan 8.270 nan 0.000 0.453 91 D N 0.811 121.250 120.400 0.065 0.000 2.451 91 D HA -0.045 4.833 4.640 0.397 0.000 0.254 91 D C -0.251 176.083 176.300 0.057 0.000 1.204 91 D CA 0.334 54.375 54.000 0.068 0.000 0.896 91 D CB 0.566 41.425 40.800 0.099 0.000 1.136 91 D HN 0.241 nan 8.370 nan 0.000 0.499 92 D N 1.605 122.030 120.400 0.043 0.000 2.108 92 D HA -0.244 4.634 4.640 0.397 0.000 0.190 92 D C 2.012 178.337 176.300 0.041 0.000 0.995 92 D CA 2.536 56.557 54.000 0.036 0.000 0.834 92 D CB -0.322 40.495 40.800 0.029 0.000 0.967 92 D HN 0.659 nan 8.370 nan 0.000 0.446 93 T N -0.701 113.875 114.554 0.036 0.000 2.570 93 T HA -0.316 4.272 4.350 0.397 0.000 0.266 93 T C 2.100 176.812 174.700 0.021 0.000 1.071 93 T CA 2.180 64.296 62.100 0.028 0.000 1.172 93 T CB -1.139 67.740 68.868 0.017 0.000 0.864 93 T HN 0.181 nan 8.240 nan 0.000 0.421 94 S N 1.631 117.337 115.700 0.011 0.000 2.380 94 S HA -0.218 4.490 4.470 0.397 0.000 0.229 94 S C 2.256 176.871 174.600 0.026 0.000 1.043 94 S CA 2.053 60.240 58.200 -0.022 0.000 1.038 94 S CB -1.044 62.166 63.200 0.018 0.000 0.872 94 S HN 0.615 nan 8.310 nan 0.000 0.456 95 S N 1.759 117.497 115.700 0.063 0.000 2.338 95 S HA -0.075 4.633 4.470 0.397 0.000 0.218 95 S C 2.283 176.958 174.600 0.126 0.000 1.032 95 S CA 1.497 59.750 58.200 0.089 0.000 0.999 95 S CB -0.841 62.402 63.200 0.071 0.000 0.905 95 S HN 0.789 nan 8.310 nan 0.000 0.439 96 S N 2.340 118.107 115.700 0.111 0.000 2.383 96 S HA -0.046 4.662 4.470 0.397 0.000 0.229 96 S C 1.809 176.506 174.600 0.162 0.000 1.030 96 S CA 1.147 59.447 58.200 0.166 0.000 1.002 96 S CB -0.680 62.593 63.200 0.122 0.000 0.829 96 S HN 0.424 nan 8.310 nan 0.000 0.467 97 I N 2.056 122.678 120.570 0.085 0.000 2.252 97 I HA -0.192 4.216 4.170 0.397 0.000 0.245 97 I C 2.417 178.560 176.117 0.044 0.000 1.102 97 I CA 1.176 62.501 61.300 0.042 0.000 1.385 97 I CB -0.741 37.246 38.000 -0.022 0.000 1.064 97 I HN 0.345 nan 8.210 nan 0.000 0.414 98 N N 0.831 119.571 118.700 0.067 0.000 2.013 98 N HA -0.249 4.729 4.740 0.397 0.000 0.195 98 N C 1.869 177.471 175.510 0.153 0.000 1.051 98 N CA 1.559 54.661 53.050 0.086 0.000 0.851 98 N CB -0.224 38.326 38.487 0.106 0.000 1.044 98 N HN 0.152 nan 8.380 nan 0.000 0.422 99 F N 1.679 121.667 119.950 0.063 0.000 2.045 99 F HA -0.248 4.517 4.527 0.397 0.000 0.297 99 F C 1.973 177.853 175.800 0.134 0.000 1.114 99 F CA 1.212 59.271 58.000 0.098 0.000 1.207 99 F CB -0.937 38.103 39.000 0.066 0.000 0.964 99 F HN 0.051 nan 8.300 nan 0.000 0.486 100 L N 0.706 121.790 121.223 -0.232 0.000 2.151 100 L HA -0.273 4.305 4.340 0.397 0.000 0.215 100 L C 2.716 179.496 176.870 -0.151 0.000 1.084 100 L CA 2.563 57.237 54.840 -0.275 0.000 0.764 100 L CB -1.546 40.516 42.059 0.006 0.000 0.891 100 L HN 0.588 nan 8.230 nan 0.000 0.435 101 T N -4.620 109.893 114.554 -0.069 0.000 3.113 101 T HA -0.080 4.508 4.350 0.397 0.000 0.256 101 T C 1.885 176.567 174.700 -0.030 0.000 1.131 101 T CA 0.258 62.337 62.100 -0.034 0.000 1.074 101 T CB -0.326 68.520 68.868 -0.038 0.000 0.944 101 T HN 0.333 nan 8.240 nan 0.000 0.516 102 R N 0.676 121.150 120.500 -0.044 0.000 2.241 102 R HA 0.107 4.685 4.340 0.397 0.000 0.224 102 R C 0.379 176.665 176.300 -0.023 0.000 1.101 102 R CA 0.253 56.346 56.100 -0.011 0.000 0.995 102 R CB -0.442 29.916 30.300 0.097 0.000 0.870 102 R HN 0.321 nan 8.270 nan 0.000 0.463 103 V N 1.398 121.361 119.914 0.082 0.000 2.555 103 V HA -0.018 4.340 4.120 0.397 0.000 0.286 103 V C 0.554 176.704 176.094 0.093 0.000 1.044 103 V CA -0.060 62.337 62.300 0.161 0.000 1.026 103 V CB 1.579 33.506 31.823 0.174 0.000 0.981 103 V HN 0.117 nan 8.190 nan 0.000 0.480 104 S N 3.779 119.544 115.700 0.108 0.000 2.488 104 S HA 0.462 5.170 4.470 0.397 0.000 0.278 104 S C 1.098 175.852 174.600 0.257 0.000 1.259 104 S CA 0.609 58.873 58.200 0.107 0.000 1.061 104 S CB -0.022 63.164 63.200 -0.024 0.000 0.910 104 S HN 1.546 nan 8.310 nan 0.000 0.491 105 G N 4.166 113.135 108.800 0.281 0.000 2.201 105 G HA2 -0.169 4.029 3.960 0.397 0.000 0.212 105 G HA3 -0.169 4.029 3.960 0.397 0.000 0.212 105 G C 0.040 174.994 174.900 0.090 0.000 0.994 105 G CA -0.113 45.144 45.100 0.263 0.000 0.644 105 G HN 0.676 nan 8.290 nan 0.000 0.508 106 I N 1.392 122.014 120.570 0.087 0.000 2.392 106 I HA 0.637 5.045 4.170 0.397 0.000 0.295 106 I C 0.993 177.105 176.117 -0.008 0.000 0.985 106 I CA -0.209 61.127 61.300 0.060 0.000 1.221 106 I CB 1.686 39.760 38.000 0.124 0.000 1.366 106 I HN 0.178 nan 8.210 nan 0.000 0.467 107 G N 5.078 113.849 108.800 -0.048 0.000 3.211 107 G HA2 0.499 4.697 3.960 0.397 0.000 0.262 107 G HA3 0.499 4.697 3.960 0.397 0.000 0.262 107 G C -2.456 172.392 174.900 -0.087 0.000 1.352 107 G CA -0.801 44.252 45.100 -0.078 0.000 1.004 107 G HN 0.317 nan 8.290 nan 0.000 0.559 108 P HA 0.020 nan 4.420 nan 0.000 0.225 108 P C 1.868 179.099 177.300 -0.116 0.000 1.156 108 P CA 1.461 64.498 63.100 -0.105 0.000 0.787 108 P CB 0.222 31.853 31.700 -0.115 0.000 0.802 109 S N 0.509 116.133 115.700 -0.126 0.000 2.335 109 S HA -0.050 4.658 4.470 0.397 0.000 0.217 109 S C 2.217 176.693 174.600 -0.206 0.000 1.032 109 S CA 0.990 59.106 58.200 -0.140 0.000 0.985 109 S CB -1.618 61.510 63.200 -0.121 0.000 0.896 109 S HN 0.113 nan 8.310 nan 0.000 0.445 110 A N 2.971 125.633 122.820 -0.265 0.000 1.859 110 A HA -0.038 4.520 4.320 0.397 0.000 0.218 110 A C 2.591 179.879 177.584 -0.494 0.000 1.209 110 A CA 2.705 54.438 52.037 -0.507 0.000 0.639 110 A CB -1.759 17.033 19.000 -0.348 0.000 0.835 110 A HN 0.921 nan 8.150 nan 0.000 0.450 111 A N -0.783 121.926 122.820 -0.184 0.000 1.927 111 A HA -0.265 4.293 4.320 0.397 0.000 0.220 111 A C 2.294 179.859 177.584 -0.031 0.000 1.185 111 A CA 2.223 54.255 52.037 -0.009 0.000 0.639 111 A CB -0.523 18.479 19.000 0.003 0.000 0.820 111 A HN 0.610 nan 8.150 nan 0.000 0.451 112 R N -0.246 120.200 120.500 -0.091 0.000 2.193 112 R HA -0.064 4.514 4.340 0.397 0.000 0.213 112 R C 2.165 178.422 176.300 -0.072 0.000 1.055 112 R CA 1.349 57.410 56.100 -0.065 0.000 0.995 112 R CB -0.202 30.051 30.300 -0.077 0.000 0.893 112 R HN 0.641 nan 8.270 nan 0.000 0.459 113 K N 0.154 120.456 120.400 -0.165 0.000 1.965 113 K HA -0.173 4.385 4.320 0.397 0.000 0.214 113 K C 1.614 178.171 176.600 -0.071 0.000 1.046 113 K CA 1.684 57.858 56.287 -0.189 0.000 0.944 113 K CB -0.340 31.942 32.500 -0.363 0.000 0.726 113 K HN -0.034 nan 8.250 nan 0.000 0.441 114 F N 1.778 121.718 119.950 -0.016 0.000 2.032 114 F HA -0.287 4.478 4.527 0.396 0.000 0.297 114 F C 2.526 178.322 175.800 -0.007 0.000 1.125 114 F CA 1.394 59.387 58.000 -0.012 0.000 1.202 114 F CB -1.340 37.652 39.000 -0.014 0.000 0.958 114 F HN -0.099 nan 8.300 nan 0.000 0.491 115 V N 0.317 120.373 119.914 0.236 0.000 2.428 115 V HA -0.352 4.006 4.120 0.397 0.000 0.255 115 V C 1.978 178.118 176.094 0.077 0.000 1.080 115 V CA 2.246 64.621 62.300 0.124 0.000 1.083 115 V CB -0.790 31.086 31.823 0.088 0.000 0.665 115 V HN 0.284 nan 8.190 nan 0.000 0.461 116 D N 0.344 120.779 120.400 0.058 0.000 2.084 116 D HA -0.147 4.731 4.640 0.397 0.000 0.196 116 D C 1.977 178.304 176.300 0.045 0.000 0.985 116 D CA 1.398 55.419 54.000 0.035 0.000 0.826 116 D CB -0.422 40.386 40.800 0.013 0.000 0.978 116 D HN 0.772 nan 8.370 nan 0.000 0.456 117 E N 0.243 120.482 120.200 0.065 0.000 2.428 117 E HA 0.102 4.690 4.350 0.397 0.000 0.199 117 E C 1.071 177.706 176.600 0.058 0.000 1.172 117 E CA 0.501 56.939 56.400 0.063 0.000 0.941 117 E CB -0.654 29.095 29.700 0.082 0.000 1.001 117 E HN 0.244 nan 8.360 nan 0.000 0.501 118 G N 1.215 110.047 108.800 0.054 0.000 2.189 118 G HA2 -0.324 3.874 3.960 0.397 0.000 0.267 118 G HA3 -0.324 3.874 3.960 0.397 0.000 0.267 118 G C 0.301 175.224 174.900 0.039 0.000 0.975 118 G CA 0.310 45.434 45.100 0.040 0.000 0.644 118 G HN 0.432 nan 8.290 nan 0.000 0.537 119 I N 0.590 121.196 120.570 0.060 0.000 2.529 119 I HA 0.357 4.765 4.170 0.397 0.000 0.284 119 I C 1.229 177.369 176.117 0.039 0.000 1.082 119 I CA 1.001 62.312 61.300 0.019 0.000 1.406 119 I CB 1.196 39.196 38.000 0.001 0.000 1.405 119 I HN 0.406 nan 8.210 nan 0.000 0.548 120 K N 3.016 123.424 120.400 0.014 0.000 2.612 120 K HA 0.142 4.701 4.320 0.397 0.000 0.177 120 K C -0.359 176.295 176.600 0.091 0.000 1.333 120 K CA -0.312 56.013 56.287 0.063 0.000 1.120 120 K CB 0.251 32.794 32.500 0.073 0.000 1.121 120 K HN 0.663 nan 8.250 nan 0.000 0.556 121 T N -2.884 111.693 114.554 0.039 0.000 2.669 121 T HA 0.380 4.968 4.350 0.397 0.000 0.283 121 T C 0.742 175.460 174.700 0.031 0.000 1.019 121 T CA -0.992 61.157 62.100 0.082 0.000 1.039 121 T CB 1.229 70.103 68.868 0.011 0.000 1.374 121 T HN 0.021 nan 8.240 nan 0.000 0.523 122 L N 0.346 121.591 121.223 0.037 0.000 2.131 122 L HA 0.078 4.656 4.340 0.397 0.000 0.206 122 L C 2.504 179.317 176.870 -0.095 0.000 1.087 122 L CA 1.314 56.114 54.840 -0.066 0.000 0.767 122 L CB -0.362 41.631 42.059 -0.110 0.000 0.917 122 L HN 0.706 nan 8.230 nan 0.000 0.441 123 E N 0.179 120.336 120.200 -0.071 0.000 2.051 123 E HA -0.226 4.362 4.350 0.397 0.000 0.192 123 E C 1.724 178.273 176.600 -0.085 0.000 0.991 123 E CA 1.499 57.855 56.400 -0.073 0.000 0.799 123 E CB -0.343 29.323 29.700 -0.057 0.000 0.748 123 E HN 0.456 nan 8.360 nan 0.000 0.449 124 D N 0.444 120.793 120.400 -0.085 0.000 2.182 124 D HA -0.157 4.721 4.640 0.397 0.000 0.201 124 D C 1.990 178.192 176.300 -0.163 0.000 0.986 124 D CA 0.775 54.712 54.000 -0.104 0.000 0.847 124 D CB -0.274 40.473 40.800 -0.089 0.000 0.942 124 D HN 0.199 nan 8.370 nan 0.000 0.467 125 L N 0.447 121.553 121.223 -0.194 0.000 2.027 125 L HA -0.123 4.455 4.340 0.397 0.000 0.206 125 L C 2.694 179.460 176.870 -0.174 0.000 1.074 125 L CA 0.960 55.648 54.840 -0.253 0.000 0.745 125 L CB -0.295 41.615 42.059 -0.247 0.000 0.898 125 L HN -0.089 nan 8.230 nan 0.000 0.433 126 R N 1.384 121.806 120.500 -0.131 0.000 2.094 126 R HA -0.173 4.405 4.340 0.397 0.000 0.239 126 R C 1.588 177.837 176.300 -0.085 0.000 1.137 126 R CA 1.538 57.578 56.100 -0.100 0.000 0.943 126 R CB -0.603 29.646 30.300 -0.086 0.000 0.850 126 R HN 0.479 nan 8.270 nan 0.000 0.433 127 K N 0.857 121.208 120.400 -0.082 0.000 2.745 127 K HA 0.159 4.717 4.320 0.397 0.000 0.223 127 K C 0.344 176.905 176.600 -0.065 0.000 1.057 127 K CA 0.186 56.434 56.287 -0.064 0.000 1.217 127 K CB 0.189 32.658 32.500 -0.052 0.000 0.993 127 K HN 0.081 nan 8.250 nan 0.000 0.478 128 N N 1.314 119.965 118.700 -0.081 0.000 2.002 128 N HA -0.093 4.885 4.740 0.397 0.000 0.222 128 N C 0.433 175.903 175.510 -0.067 0.000 1.396 128 N CA 0.193 53.200 53.050 -0.072 0.000 0.725 128 N CB 0.545 38.968 38.487 -0.106 0.000 1.183 128 N HN 0.334 nan 8.380 nan 0.000 0.540 129 E N 1.620 121.780 120.200 -0.067 0.000 2.370 129 E HA -0.255 4.333 4.350 0.397 0.000 0.205 129 E C 0.844 177.441 176.600 -0.005 0.000 1.037 129 E CA 1.646 58.019 56.400 -0.045 0.000 0.845 129 E CB -0.370 29.303 29.700 -0.044 0.000 0.753 129 E HN 0.451 nan 8.360 nan 0.000 0.507 130 D N 2.431 122.831 120.400 -0.001 0.000 2.178 130 D HA -0.211 4.667 4.640 0.397 0.000 0.201 130 D C 1.126 177.452 176.300 0.043 0.000 0.980 130 D CA 1.314 55.325 54.000 0.018 0.000 0.842 130 D CB -0.489 40.318 40.800 0.011 0.000 0.948 130 D HN 0.485 nan 8.370 nan 0.000 0.472 131 K N 0.443 120.875 120.400 0.054 0.000 2.708 131 K HA 0.272 4.830 4.320 0.397 0.000 0.219 131 K C 0.011 176.725 176.600 0.189 0.000 1.068 131 K CA -0.226 56.133 56.287 0.120 0.000 1.212 131 K CB 0.269 32.860 32.500 0.153 0.000 0.978 131 K HN 0.161 nan 8.250 nan 0.000 0.475 132 L N 2.583 123.883 121.223 0.130 0.000 2.464 132 L HA 0.237 4.815 4.340 0.397 0.000 0.266 132 L C -0.066 176.878 176.870 0.124 0.000 0.965 132 L CA -0.758 54.179 54.840 0.161 0.000 0.833 132 L CB 1.984 44.094 42.059 0.085 0.000 1.296 132 L HN 0.400 nan 8.230 nan 0.000 0.405 133 N N 0.403 119.183 118.700 0.135 0.000 2.285 133 N HA -0.053 4.925 4.740 0.397 0.000 0.262 133 N C 0.809 176.419 175.510 0.167 0.000 1.299 133 N CA -0.491 52.639 53.050 0.132 0.000 0.930 133 N CB 0.916 39.477 38.487 0.124 0.000 1.157 133 N HN 0.607 nan 8.380 nan 0.000 0.532 134 H N -0.361 118.744 119.070 0.059 0.000 2.253 134 H HA -0.199 4.595 4.556 0.397 0.000 0.296 134 H C 2.092 177.457 175.328 0.061 0.000 1.074 134 H CA 2.244 58.319 56.048 0.045 0.000 1.263 134 H CB -0.838 28.948 29.762 0.040 0.000 1.363 134 H HN 0.642 nan 8.280 nan 0.000 0.489 135 H N 0.762 119.847 119.070 0.025 0.000 2.267 135 H HA -0.184 4.609 4.556 0.396 0.000 0.291 135 H C 2.073 177.375 175.328 -0.044 0.000 1.094 135 H CA 2.430 58.438 56.048 -0.067 0.000 1.227 135 H CB 0.005 29.754 29.762 -0.020 0.000 1.351 135 H HN 0.600 nan 8.280 nan 0.000 0.483 136 Q N 0.067 119.978 119.800 0.186 0.000 2.234 136 Q HA -0.163 4.415 4.340 0.397 0.000 0.206 136 Q C 2.535 178.557 176.000 0.038 0.000 0.980 136 Q CA 1.040 56.926 55.803 0.137 0.000 0.869 136 Q CB -0.093 28.747 28.738 0.170 0.000 0.912 136 Q HN 0.477 nan 8.270 nan 0.000 0.436 137 R N 0.287 120.778 120.500 -0.014 0.000 2.055 137 R HA -0.095 4.483 4.340 0.397 0.000 0.228 137 R C 2.259 178.468 176.300 -0.151 0.000 1.143 137 R CA 1.173 57.232 56.100 -0.068 0.000 0.945 137 R CB -0.357 29.926 30.300 -0.028 0.000 0.841 137 R HN 0.140 nan 8.270 nan 0.000 0.429 138 I N 0.410 120.826 120.570 -0.258 0.000 2.236 138 I HA -0.239 4.169 4.170 0.397 0.000 0.249 138 I C 2.302 178.366 176.117 -0.088 0.000 1.102 138 I CA 1.914 63.061 61.300 -0.255 0.000 1.365 138 I CB -0.712 37.133 38.000 -0.258 0.000 1.051 138 I HN 0.336 nan 8.210 nan 0.000 0.420 139 G N -0.657 108.155 108.800 0.020 0.000 2.712 139 G HA2 -0.080 4.118 3.960 0.397 0.000 0.212 139 G HA3 -0.080 4.118 3.960 0.397 0.000 0.212 139 G C 1.493 176.469 174.900 0.127 0.000 1.142 139 G CA 0.014 45.245 45.100 0.220 0.000 0.789 139 G HN 0.290 nan 8.290 nan 0.000 0.535 140 L N 0.595 121.826 121.223 0.014 0.000 2.156 140 L HA 0.258 4.836 4.340 0.397 0.000 0.208 140 L C 2.257 179.095 176.870 -0.052 0.000 1.095 140 L CA 1.475 56.319 54.840 0.008 0.000 0.770 140 L CB -0.673 41.347 42.059 -0.065 0.000 0.914 140 L HN 0.185 nan 8.230 nan 0.000 0.439 141 K N -0.541 119.744 120.400 -0.192 0.000 1.983 141 K HA -0.221 4.337 4.320 0.397 0.000 0.225 141 K C 1.228 177.632 176.600 -0.327 0.000 1.030 141 K CA 1.836 57.881 56.287 -0.402 0.000 1.027 141 K CB -0.559 31.440 32.500 -0.834 0.000 0.757 141 K HN 0.216 nan 8.250 nan 0.000 0.444 142 Y N 1.334 121.470 120.300 -0.272 0.000 2.627 142 Y HA -0.077 4.712 4.550 0.398 0.000 0.360 142 Y C 1.288 176.922 175.900 -0.444 0.000 1.194 142 Y CA -0.070 57.715 58.100 -0.525 0.000 1.283 142 Y CB -1.349 36.389 38.460 -1.205 0.000 1.229 142 Y HN 0.269 nan 8.280 nan 0.000 0.476 143 F N 1.068 120.952 119.950 -0.110 0.000 2.008 143 F HA -0.275 4.492 4.527 0.399 0.000 0.297 143 F C 2.495 178.316 175.800 0.034 0.000 1.156 143 F CA 2.193 60.199 58.000 0.009 0.000 1.191 143 F CB -0.786 38.227 39.000 0.022 0.000 0.955 143 F HN 0.219 nan 8.300 nan 0.000 0.497 144 G N -0.410 108.545 108.800 0.258 0.000 2.513 144 G HA2 -0.362 3.836 3.960 0.397 0.000 0.219 144 G HA3 -0.362 3.836 3.960 0.397 0.000 0.219 144 G C 1.312 176.228 174.900 0.026 0.000 1.160 144 G CA 1.327 46.518 45.100 0.152 0.000 0.767 144 G HN 0.447 nan 8.290 nan 0.000 0.571 145 D N 0.436 120.813 120.400 -0.038 0.000 2.149 145 D HA -0.097 4.781 4.640 0.397 0.000 0.198 145 D C 2.147 178.458 176.300 0.020 0.000 0.990 145 D CA 0.604 54.560 54.000 -0.075 0.000 0.839 145 D CB -0.403 40.311 40.800 -0.144 0.000 0.948 145 D HN 0.313 nan 8.370 nan 0.000 0.460 146 F N 1.174 121.104 119.950 -0.033 0.000 2.171 146 F HA -0.046 4.719 4.527 0.398 0.000 0.300 146 F C 1.918 177.643 175.800 -0.125 0.000 1.090 146 F CA 0.654 58.593 58.000 -0.103 0.000 1.293 146 F CB -0.755 38.167 39.000 -0.131 0.000 1.013 146 F HN 0.059 nan 8.300 nan 0.000 0.486 147 E N 0.167 120.382 120.200 0.025 0.000 2.403 147 E HA 0.026 4.614 4.350 0.397 0.000 0.188 147 E C 0.119 176.741 176.600 0.036 0.000 1.056 147 E CA 0.052 56.447 56.400 -0.008 0.000 0.892 147 E CB 0.045 29.709 29.700 -0.061 0.000 1.049 147 E HN 0.267 nan 8.360 nan 0.000 0.465 148 K N 1.362 121.798 120.400 0.060 0.000 2.164 148 K HA 0.374 4.932 4.320 0.397 0.000 0.258 148 K C 0.066 176.697 176.600 0.051 0.000 0.951 148 K CA -0.665 55.655 56.287 0.055 0.000 0.844 148 K CB 1.960 34.495 32.500 0.058 0.000 1.099 148 K HN -0.086 nan 8.250 nan 0.000 0.435 149 R N 1.903 122.429 120.500 0.043 0.000 2.490 149 R HA 0.337 4.915 4.340 0.397 0.000 0.278 149 R C 0.177 176.497 176.300 0.033 0.000 1.069 149 R CA -0.395 55.728 56.100 0.038 0.000 1.080 149 R CB 0.519 30.840 30.300 0.036 0.000 1.030 149 R HN 0.482 nan 8.270 nan 0.000 0.491 150 I N 3.871 124.458 120.570 0.029 0.000 2.331 150 I HA 0.218 4.626 4.170 0.397 0.000 0.292 150 I C -2.073 174.057 176.117 0.022 0.000 0.998 150 I CA -2.377 58.932 61.300 0.015 0.000 1.267 150 I CB 1.790 39.791 38.000 0.002 0.000 1.386 150 I HN 0.145 nan 8.210 nan 0.000 0.476 151 P HA 0.122 nan 4.420 nan 0.000 0.279 151 P C 0.650 177.970 177.300 0.033 0.000 1.318 151 P CA -0.268 62.844 63.100 0.020 0.000 0.819 151 P CB 0.523 32.226 31.700 0.004 0.000 0.927 152 R N 4.305 124.861 120.500 0.095 0.000 2.257 152 R HA -0.301 4.277 4.340 0.397 0.000 0.265 152 R C 1.290 177.681 176.300 0.151 0.000 1.191 152 R CA 1.737 57.961 56.100 0.206 0.000 1.010 152 R CB -0.217 30.220 30.300 0.227 0.000 0.883 152 R HN 0.339 nan 8.270 nan 0.000 0.473 153 E N 0.805 121.044 120.200 0.064 0.000 2.028 153 E HA -0.172 4.416 4.350 0.397 0.000 0.191 153 E C 1.844 178.428 176.600 -0.027 0.000 0.988 153 E CA 1.541 57.959 56.400 0.030 0.000 0.799 153 E CB -0.137 29.573 29.700 0.018 0.000 0.755 153 E HN 0.561 nan 8.360 nan 0.000 0.447 154 E N -0.022 120.129 120.200 -0.082 0.000 2.077 154 E HA -0.167 4.421 4.350 0.397 0.000 0.193 154 E C 2.248 178.749 176.600 -0.165 0.000 0.989 154 E CA 0.842 57.120 56.400 -0.204 0.000 0.800 154 E CB -0.102 29.420 29.700 -0.296 0.000 0.746 154 E HN 0.221 nan 8.360 nan 0.000 0.452 155 M N 0.532 120.068 119.600 -0.106 0.000 2.088 155 M HA -0.241 4.477 4.480 0.397 0.000 0.256 155 M C 2.486 178.658 176.300 -0.213 0.000 1.071 155 M CA 1.502 56.703 55.300 -0.166 0.000 1.097 155 M CB -0.810 31.721 32.600 -0.116 0.000 1.315 155 M HN 0.217 nan 8.290 nan 0.000 0.406 156 L N -0.475 120.721 121.223 -0.045 0.000 1.990 156 L HA -0.315 4.263 4.340 0.397 0.000 0.213 156 L C 2.641 179.463 176.870 -0.080 0.000 1.072 156 L CA 1.770 56.612 54.840 0.005 0.000 0.755 156 L CB -0.886 41.215 42.059 0.071 0.000 0.889 156 L HN 0.459 nan 8.230 nan 0.000 0.432 157 Q N -0.329 119.417 119.800 -0.090 0.000 2.045 157 Q HA -0.272 4.306 4.340 0.397 0.000 0.206 157 Q C 2.380 178.278 176.000 -0.170 0.000 0.991 157 Q CA 2.140 57.876 55.803 -0.112 0.000 0.851 157 Q CB -0.094 28.572 28.738 -0.120 0.000 0.911 157 Q HN 0.477 nan 8.270 nan 0.000 0.418 158 M N 0.204 119.690 119.600 -0.189 0.000 2.089 158 M HA -0.301 4.417 4.480 0.397 0.000 0.257 158 M C 2.384 178.526 176.300 -0.263 0.000 1.071 158 M CA 2.233 57.408 55.300 -0.209 0.000 1.096 158 M CB -0.805 31.726 32.600 -0.115 0.000 1.330 158 M HN 0.354 nan 8.290 nan 0.000 0.403 159 Q N 0.428 120.077 119.800 -0.252 0.000 2.234 159 Q HA -0.245 4.333 4.340 0.397 0.000 0.206 159 Q C 1.501 177.395 176.000 -0.177 0.000 0.980 159 Q CA 1.931 57.596 55.803 -0.230 0.000 0.869 159 Q CB -0.317 28.283 28.738 -0.230 0.000 0.912 159 Q HN 0.428 nan 8.270 nan 0.000 0.436 160 D N 0.859 121.154 120.400 -0.174 0.000 2.077 160 D HA -0.132 4.746 4.640 0.397 0.000 0.193 160 D C 1.940 178.124 176.300 -0.193 0.000 0.989 160 D CA 1.569 55.480 54.000 -0.149 0.000 0.831 160 D CB -0.223 40.505 40.800 -0.120 0.000 0.979 160 D HN 0.381 nan 8.370 nan 0.000 0.449 161 I N 0.840 121.232 120.570 -0.298 0.000 2.087 161 I HA -0.320 4.088 4.170 0.397 0.000 0.240 161 I C 2.737 178.670 176.117 -0.305 0.000 1.054 161 I CA 1.747 62.828 61.300 -0.364 0.000 1.311 161 I CB -0.754 36.840 38.000 -0.678 0.000 1.024 161 I HN 0.018 nan 8.210 nan 0.000 0.402 162 V N 0.891 120.596 119.914 -0.348 0.000 2.380 162 V HA -0.247 4.111 4.120 0.397 0.000 0.251 162 V C 2.258 178.276 176.094 -0.127 0.000 1.063 162 V CA 1.822 64.012 62.300 -0.183 0.000 1.055 162 V CB -0.462 31.310 31.823 -0.085 0.000 0.657 162 V HN 0.353 nan 8.190 nan 0.000 0.455 163 L N 1.034 122.185 121.223 -0.121 0.000 2.027 163 L HA -0.103 4.475 4.340 0.397 0.000 0.206 163 L C 2.616 179.450 176.870 -0.060 0.000 1.074 163 L CA 2.596 57.393 54.840 -0.072 0.000 0.745 163 L CB -1.678 40.347 42.059 -0.057 0.000 0.898 163 L HN 0.575 nan 8.230 nan 0.000 0.433 164 N N -0.437 118.213 118.700 -0.082 0.000 2.080 164 N HA -0.174 4.804 4.740 0.397 0.000 0.189 164 N C 1.490 176.969 175.510 -0.053 0.000 1.036 164 N CA 0.795 53.808 53.050 -0.061 0.000 0.846 164 N CB -0.063 38.395 38.487 -0.048 0.000 1.015 164 N HN 0.259 nan 8.380 nan 0.000 0.423 165 E N 1.272 121.422 120.200 -0.083 0.000 2.086 165 E HA -0.187 4.401 4.350 0.397 0.000 0.205 165 E C 2.380 178.948 176.600 -0.052 0.000 1.027 165 E CA 1.271 57.630 56.400 -0.069 0.000 0.830 165 E CB -1.059 28.589 29.700 -0.086 0.000 0.751 165 E HN 0.429 nan 8.360 nan 0.000 0.456 166 V N -0.015 119.854 119.914 -0.075 0.000 2.490 166 V HA -0.177 4.181 4.120 0.397 0.000 0.250 166 V C 2.256 178.376 176.094 0.042 0.000 1.061 166 V CA 2.142 64.395 62.300 -0.079 0.000 1.064 166 V CB -0.448 31.277 31.823 -0.164 0.000 0.670 166 V HN 0.049 nan 8.190 nan 0.000 0.461 167 K N 1.166 121.582 120.400 0.027 0.000 2.063 167 K HA -0.161 4.397 4.320 0.397 0.000 0.208 167 K C 2.043 178.683 176.600 0.066 0.000 1.048 167 K CA 2.097 58.415 56.287 0.052 0.000 0.928 167 K CB -0.397 32.116 32.500 0.022 0.000 0.713 167 K HN 0.628 nan 8.250 nan 0.000 0.442 168 K N -0.197 120.231 120.400 0.046 0.000 1.984 168 K HA -0.080 4.478 4.320 0.397 0.000 0.209 168 K C 1.992 178.640 176.600 0.081 0.000 1.046 168 K CA 1.323 57.639 56.287 0.048 0.000 0.934 168 K CB -0.657 31.859 32.500 0.026 0.000 0.717 168 K HN 0.108 nan 8.250 nan 0.000 0.438 169 V N 0.781 120.757 119.914 0.103 0.000 2.278 169 V HA -0.207 4.151 4.120 0.397 0.000 0.251 169 V C 0.109 176.334 176.094 0.219 0.000 1.062 169 V CA 1.958 64.356 62.300 0.162 0.000 1.038 169 V CB -0.039 31.889 31.823 0.176 0.000 0.646 169 V HN 0.346 nan 8.190 nan 0.000 0.447 170 D N -2.200 118.386 120.400 0.309 0.000 2.886 170 D HA 0.278 5.156 4.640 0.397 0.000 0.216 170 D C 0.340 176.767 176.300 0.212 0.000 1.256 170 D CA 0.433 54.564 54.000 0.218 0.000 0.844 170 D CB 2.031 42.831 40.800 -0.000 0.000 1.669 170 D HN 0.087 nan 8.370 nan 0.000 0.513 171 S N 2.133 117.893 115.700 0.100 0.000 2.414 171 S HA -0.027 4.681 4.470 0.397 0.000 0.227 171 S C 1.029 175.647 174.600 0.031 0.000 1.022 171 S CA 1.079 59.318 58.200 0.065 0.000 0.958 171 S CB 0.107 63.330 63.200 0.037 0.000 0.797 171 S HN 0.489 nan 8.310 nan 0.000 0.493 172 E N -0.633 119.544 120.200 -0.038 0.000 2.442 172 E HA 0.072 4.660 4.350 0.397 0.000 0.195 172 E C -0.330 176.111 176.600 -0.264 0.000 1.030 172 E CA -0.173 56.112 56.400 -0.192 0.000 0.869 172 E CB 0.046 29.549 29.700 -0.328 0.000 0.857 172 E HN 0.515 nan 8.360 nan 0.000 0.505 173 Y N 0.719 120.968 120.300 -0.084 0.000 2.546 173 Y HA 0.014 4.801 4.550 0.395 0.000 0.351 173 Y C 0.595 176.480 175.900 -0.025 0.000 1.266 173 Y CA 0.433 58.537 58.100 0.007 0.000 1.487 173 Y CB 0.412 38.936 38.460 0.106 0.000 1.365 173 Y HN -0.115 nan 8.280 nan 0.000 0.642 174 I N 2.293 123.002 120.570 0.231 0.000 2.517 174 I HA 0.458 4.866 4.170 0.397 0.000 0.280 174 I C -0.741 175.475 176.117 0.165 0.000 1.061 174 I CA -0.502 60.888 61.300 0.150 0.000 1.091 174 I CB 0.962 39.031 38.000 0.115 0.000 1.205 174 I HN 0.561 nan 8.210 nan 0.000 0.459 175 A N 3.824 126.723 122.820 0.131 0.000 2.340 175 A HA 0.933 5.491 4.320 0.397 0.000 0.331 175 A C -0.293 177.353 177.584 0.103 0.000 1.140 175 A CA -0.603 51.493 52.037 0.098 0.000 0.801 175 A CB 1.790 20.799 19.000 0.014 0.000 1.234 175 A HN 0.558 nan 8.150 nan 0.000 0.469 176 T N 0.856 115.462 114.554 0.087 0.000 3.705 176 T HA 0.450 5.038 4.350 0.397 0.000 0.342 176 T C -0.577 174.142 174.700 0.032 0.000 1.043 176 T CA -0.379 61.755 62.100 0.056 0.000 1.071 176 T CB 0.080 68.967 68.868 0.032 0.000 1.124 176 T HN 0.859 nan 8.240 nan 0.000 0.467 177 V N 3.536 123.471 119.914 0.036 0.000 3.432 177 V HA 0.507 4.866 4.120 0.397 0.000 0.304 177 V C 1.056 177.187 176.094 0.063 0.000 1.107 177 V CA -0.245 62.066 62.300 0.020 0.000 1.153 177 V CB 0.778 32.585 31.823 -0.026 0.000 1.072 177 V HN 1.186 nan 8.190 nan 0.000 0.485 178 C N -0.530 118.803 119.300 0.056 0.000 3.251 178 C HA 0.841 5.539 4.460 0.397 0.000 0.376 178 C C 0.929 175.963 174.990 0.072 0.000 1.791 178 C CA 0.225 59.277 59.018 0.057 0.000 1.163 178 C CB 0.758 28.502 27.740 0.006 0.000 2.128 178 C HN 1.487 nan 8.230 nan 0.000 0.429 179 G N 1.423 110.253 108.800 0.050 0.000 2.514 179 G HA2 -0.253 3.945 3.960 0.397 0.000 0.265 179 G HA3 -0.253 3.945 3.960 0.397 0.000 0.265 179 G C 1.029 175.959 174.900 0.050 0.000 1.150 179 G CA 1.194 46.323 45.100 0.048 0.000 0.959 179 G HN 1.675 nan 8.290 nan 0.000 0.556 180 S N -0.061 115.678 115.700 0.064 0.000 2.338 180 S HA 0.008 4.716 4.470 0.397 0.000 0.218 180 S C 2.171 176.817 174.600 0.078 0.000 1.032 180 S CA 2.193 60.428 58.200 0.057 0.000 0.999 180 S CB -0.562 62.670 63.200 0.054 0.000 0.905 180 S HN 1.542 nan 8.310 nan 0.000 0.439 181 F N 3.076 123.014 119.950 -0.020 0.000 2.225 181 F HA -0.134 4.631 4.527 0.396 0.000 0.302 181 F C 2.426 178.212 175.800 -0.025 0.000 1.068 181 F CA 1.571 59.558 58.000 -0.021 0.000 1.327 181 F CB -0.333 38.655 39.000 -0.020 0.000 1.043 181 F HN 0.067 nan 8.300 nan 0.000 0.506 182 R N 0.551 121.087 120.500 0.060 0.000 2.115 182 R HA 0.000 4.578 4.340 0.397 0.000 0.226 182 R C 1.182 177.392 176.300 -0.149 0.000 1.100 182 R CA 0.746 56.815 56.100 -0.052 0.000 0.980 182 R CB -0.116 30.201 30.300 0.028 0.000 0.875 182 R HN 0.258 nan 8.270 nan 0.000 0.445 183 R N 0.233 120.668 120.500 -0.108 0.000 3.907 183 R HA 0.101 4.679 4.340 0.397 0.000 0.241 183 R C 0.701 176.916 176.300 -0.141 0.000 1.784 183 R CA 0.465 56.502 56.100 -0.106 0.000 1.509 183 R CB -0.114 30.149 30.300 -0.062 0.000 1.275 183 R HN 0.330 nan 8.270 nan 0.000 0.642 184 G N 1.224 109.883 108.800 -0.235 0.000 2.302 184 G HA2 -0.429 3.770 3.960 0.397 0.000 0.292 184 G HA3 -0.429 3.770 3.960 0.397 0.000 0.292 184 G C 0.629 175.422 174.900 -0.177 0.000 1.005 184 G CA 0.672 45.623 45.100 -0.249 0.000 0.708 184 G HN 0.685 nan 8.290 nan 0.000 0.527 185 A N 0.037 122.783 122.820 -0.123 0.000 2.577 185 A HA 0.398 4.956 4.320 0.397 0.000 0.233 185 A C 1.506 179.072 177.584 -0.029 0.000 1.076 185 A CA 1.300 53.310 52.037 -0.046 0.000 0.767 185 A CB 0.275 19.277 19.000 0.004 0.000 1.017 185 A HN 0.951 nan 8.150 nan 0.000 0.511 186 E N -0.023 120.175 120.200 -0.003 0.000 2.481 186 E HA 0.140 4.728 4.350 0.397 0.000 0.198 186 E C -0.092 176.528 176.600 0.034 0.000 1.027 186 E CA 0.654 57.060 56.400 0.011 0.000 0.900 186 E CB -0.234 29.466 29.700 0.001 0.000 0.993 186 E HN 1.191 nan 8.360 nan 0.000 0.482 187 S N -0.433 115.295 115.700 0.045 0.000 2.240 187 S HA 0.284 4.992 4.470 0.397 0.000 0.281 187 S C -0.988 173.644 174.600 0.054 0.000 0.842 187 S CA -0.613 57.616 58.200 0.050 0.000 0.942 187 S CB -0.067 63.155 63.200 0.037 0.000 1.241 187 S HN 0.009 nan 8.310 nan 0.000 0.407 188 S N 2.319 118.060 115.700 0.069 0.000 2.632 188 S HA 0.627 5.335 4.470 0.397 0.000 0.267 188 S C 1.528 176.151 174.600 0.038 0.000 1.276 188 S CA -0.251 57.987 58.200 0.063 0.000 0.998 188 S CB 1.138 64.391 63.200 0.088 0.000 0.953 188 S HN 1.053 nan 8.310 nan 0.000 0.547 189 G N 0.107 108.925 108.800 0.029 0.000 2.492 189 G HA2 0.237 4.435 3.960 0.397 0.000 0.214 189 G HA3 0.237 4.435 3.960 0.397 0.000 0.214 189 G C -0.210 174.688 174.900 -0.002 0.000 1.147 189 G CA 0.357 45.465 45.100 0.014 0.000 0.809 189 G HN 0.800 nan 8.290 nan 0.000 0.533 190 D N -2.125 118.271 120.400 -0.007 0.000 2.807 190 D HA 0.129 5.007 4.640 0.397 0.000 0.279 190 D C -0.760 175.522 176.300 -0.029 0.000 1.247 190 D CA -0.738 53.247 54.000 -0.026 0.000 0.749 190 D CB 0.435 41.201 40.800 -0.057 0.000 1.264 190 D HN 0.058 nan 8.370 nan 0.000 0.421 191 M N 0.902 120.477 119.600 -0.041 0.000 2.144 191 M HA 0.369 5.087 4.480 0.397 0.000 0.356 191 M C -1.432 174.838 176.300 -0.050 0.000 1.217 191 M CA -0.116 55.149 55.300 -0.059 0.000 1.087 191 M CB 0.657 33.222 32.600 -0.059 0.000 1.609 191 M HN 0.171 nan 8.290 nan 0.000 0.467 192 D N 5.104 125.473 120.400 -0.052 0.000 2.233 192 D HA 0.444 5.322 4.640 0.397 0.000 0.240 192 D C -0.969 175.292 176.300 -0.064 0.000 1.074 192 D CA -0.219 53.744 54.000 -0.061 0.000 0.838 192 D CB 1.870 42.635 40.800 -0.059 0.000 1.124 192 D HN 0.404 nan 8.370 nan 0.000 0.475 193 V N 3.034 122.909 119.914 -0.065 0.000 2.443 193 V HA 0.211 4.569 4.120 0.397 0.000 0.293 193 V C -0.507 175.559 176.094 -0.046 0.000 1.021 193 V CA -0.818 61.453 62.300 -0.048 0.000 0.848 193 V CB 2.031 33.834 31.823 -0.033 0.000 0.998 193 V HN 0.377 nan 8.190 nan 0.000 0.424 194 L N 5.906 127.118 121.223 -0.018 0.000 2.309 194 L HA 0.763 5.341 4.340 0.397 0.000 0.282 194 L C -0.588 176.384 176.870 0.169 0.000 1.036 194 L CA -0.098 54.773 54.840 0.051 0.000 0.806 194 L CB 1.446 43.521 42.059 0.026 0.000 1.220 194 L HN 0.735 nan 8.230 nan 0.000 0.429 195 L N 3.469 124.811 121.223 0.198 0.000 2.671 195 L HA 0.769 5.347 4.340 0.397 0.000 0.259 195 L C -0.532 176.299 176.870 -0.065 0.000 1.021 195 L CA 0.035 54.953 54.840 0.130 0.000 0.871 195 L CB 2.474 44.548 42.059 0.025 0.000 1.472 195 L HN 0.805 nan 8.230 nan 0.000 0.410 196 T N -1.692 112.744 114.554 -0.196 0.000 2.626 196 T HA 0.613 5.201 4.350 0.397 0.000 0.299 196 T C -1.553 173.254 174.700 0.177 0.000 1.181 196 T CA -0.513 61.483 62.100 -0.172 0.000 1.053 196 T CB 1.269 69.672 68.868 -0.776 0.000 1.566 196 T HN 1.049 nan 8.240 nan 0.000 0.486 197 H N -0.382 118.718 119.070 0.051 0.000 3.094 197 H HA 0.331 5.126 4.556 0.397 0.000 0.335 197 H C -2.713 172.628 175.328 0.021 0.000 1.254 197 H CA -1.183 54.892 56.048 0.044 0.000 1.240 197 H CB 2.023 31.761 29.762 -0.040 0.000 1.936 197 H HN 0.373 nan 8.280 nan 0.000 0.536 198 P HA -0.215 nan 4.420 nan 0.000 0.214 198 P C 1.427 178.874 177.300 0.245 0.000 1.169 198 P CA 2.896 65.989 63.100 -0.013 0.000 0.908 198 P CB -0.148 31.452 31.700 -0.166 0.000 0.791 199 S N -2.180 113.823 115.700 0.504 0.000 2.537 199 S HA -0.124 4.584 4.470 0.397 0.000 0.240 199 S C 0.590 175.354 174.600 0.273 0.000 0.981 199 S CA 0.196 58.541 58.200 0.243 0.000 0.948 199 S CB -1.172 62.056 63.200 0.046 0.000 0.759 199 S HN -0.037 nan 8.310 nan 0.000 0.531 200 F N 2.192 122.214 119.950 0.120 0.000 2.334 200 F HA 0.679 5.446 4.527 0.400 0.000 0.367 200 F C -0.027 175.798 175.800 0.041 0.000 1.115 200 F CA -0.961 57.073 58.000 0.056 0.000 1.116 200 F CB 1.019 40.049 39.000 0.050 0.000 1.230 200 F HN 0.020 nan 8.300 nan 0.000 0.484 201 T N 3.202 117.823 114.554 0.110 0.000 2.868 201 T HA 0.341 4.929 4.350 0.397 0.000 0.306 201 T C 0.797 175.466 174.700 -0.051 0.000 1.224 201 T CA -0.183 61.831 62.100 -0.143 0.000 1.012 201 T CB 1.580 70.439 68.868 -0.014 0.000 1.221 201 T HN 0.501 nan 8.240 nan 0.000 0.499 202 S N 1.862 117.510 115.700 -0.086 0.000 2.490 202 S HA -0.225 4.483 4.470 0.397 0.000 0.243 202 S C 1.644 176.282 174.600 0.064 0.000 1.052 202 S CA 2.354 60.557 58.200 0.004 0.000 1.254 202 S CB -0.596 62.605 63.200 0.002 0.000 1.191 202 S HN 0.943 nan 8.310 nan 0.000 0.422 203 E N 2.567 122.793 120.200 0.044 0.000 2.510 203 E HA 0.033 4.621 4.350 0.397 0.000 0.202 203 E C 0.891 177.528 176.600 0.062 0.000 1.072 203 E CA 0.550 56.978 56.400 0.046 0.000 0.883 203 E CB -0.808 28.910 29.700 0.029 0.000 0.818 203 E HN 0.505 nan 8.360 nan 0.000 0.548 204 S N -0.522 115.233 115.700 0.091 0.000 2.652 204 S HA 0.319 5.027 4.470 0.397 0.000 0.267 204 S C 0.321 174.987 174.600 0.111 0.000 1.201 204 S CA -0.691 57.572 58.200 0.104 0.000 0.996 204 S CB 0.681 63.958 63.200 0.129 0.000 1.054 204 S HN 0.028 nan 8.310 nan 0.000 0.561 205 T N 2.587 117.192 114.554 0.086 0.000 3.016 205 T HA 0.262 4.850 4.350 0.397 0.000 0.335 205 T C -0.082 174.634 174.700 0.027 0.000 1.176 205 T CA -0.786 61.344 62.100 0.050 0.000 0.987 205 T CB 0.072 68.954 68.868 0.022 0.000 1.073 205 T HN 0.670 nan 8.240 nan 0.000 0.547 206 K N 4.125 124.537 120.400 0.019 0.000 2.405 206 K HA -0.136 4.422 4.320 0.397 0.000 0.273 206 K C 0.106 176.593 176.600 -0.187 0.000 1.116 206 K CA 0.245 56.447 56.287 -0.142 0.000 1.155 206 K CB 0.040 32.419 32.500 -0.203 0.000 0.858 206 K HN 0.761 nan 8.250 nan 0.000 0.477 207 Q N 4.845 124.491 119.800 -0.258 0.000 2.503 207 Q HA 0.218 4.796 4.340 0.397 0.000 0.227 207 Q C -1.910 173.970 176.000 -0.200 0.000 1.109 207 Q CA -2.057 53.630 55.803 -0.193 0.000 0.922 207 Q CB 1.204 29.854 28.738 -0.146 0.000 1.249 207 Q HN 0.295 nan 8.270 nan 0.000 0.530 208 P HA -0.269 nan 4.420 nan 0.000 0.218 208 P C 0.309 177.599 177.300 -0.017 0.000 1.154 208 P CA 1.538 64.584 63.100 -0.091 0.000 0.872 208 P CB 0.214 31.871 31.700 -0.071 0.000 0.790 209 K N -0.115 120.267 120.400 -0.029 0.000 2.077 209 K HA -0.181 4.377 4.320 0.397 0.000 0.213 209 K C 2.198 178.858 176.600 0.100 0.000 1.051 209 K CA 1.353 57.661 56.287 0.036 0.000 0.929 209 K CB -1.662 30.824 32.500 -0.025 0.000 0.715 209 K HN 0.179 nan 8.250 nan 0.000 0.451 210 L N -0.066 121.177 121.223 0.033 0.000 1.951 210 L HA -0.268 4.310 4.340 0.397 0.000 0.222 210 L C 2.359 179.328 176.870 0.165 0.000 1.078 210 L CA 1.436 56.372 54.840 0.161 0.000 0.778 210 L CB -0.727 41.371 42.059 0.066 0.000 0.893 210 L HN 0.163 nan 8.230 nan 0.000 0.436 211 L N -0.965 120.293 121.223 0.058 0.000 2.017 211 L HA -0.238 4.340 4.340 0.397 0.000 0.208 211 L C 2.519 179.381 176.870 -0.013 0.000 1.073 211 L CA 1.858 56.705 54.840 0.011 0.000 0.745 211 L CB -0.682 41.394 42.059 0.027 0.000 0.894 211 L HN 0.270 nan 8.230 nan 0.000 0.432 212 H N -0.075 118.984 119.070 -0.018 0.000 2.261 212 H HA -0.325 4.469 4.556 0.397 0.000 0.290 212 H C 2.319 177.628 175.328 -0.031 0.000 1.081 212 H CA 2.930 58.968 56.048 -0.017 0.000 1.196 212 H CB -0.468 29.286 29.762 -0.014 0.000 1.350 212 H HN 0.618 nan 8.280 nan 0.000 0.498 213 Q N 0.403 120.247 119.800 0.073 0.000 2.096 213 Q HA -0.202 4.376 4.340 0.397 0.000 0.208 213 Q C 2.276 178.219 176.000 -0.095 0.000 0.993 213 Q CA 3.096 58.923 55.803 0.040 0.000 0.862 213 Q CB -0.595 28.233 28.738 0.150 0.000 0.915 213 Q HN 0.520 nan 8.270 nan 0.000 0.416 214 V N -1.260 118.572 119.914 -0.137 0.000 2.427 214 V HA -0.144 4.214 4.120 0.397 0.000 0.248 214 V C 2.423 178.346 176.094 -0.285 0.000 1.051 214 V CA 1.435 63.588 62.300 -0.244 0.000 1.048 214 V CB -0.946 30.623 31.823 -0.423 0.000 0.666 214 V HN 0.263 nan 8.190 nan 0.000 0.456 215 V N 0.750 120.449 119.914 -0.360 0.000 2.332 215 V HA -0.261 4.097 4.120 0.397 0.000 0.248 215 V C 2.746 178.618 176.094 -0.369 0.000 1.055 215 V CA 2.430 64.428 62.300 -0.503 0.000 1.038 215 V CB -0.962 30.517 31.823 -0.574 0.000 0.651 215 V HN 0.594 nan 8.190 nan 0.000 0.450 216 E N -0.260 119.745 120.200 -0.324 0.000 2.085 216 E HA -0.318 4.270 4.350 0.397 0.000 0.194 216 E C 2.272 178.782 176.600 -0.150 0.000 0.994 216 E CA 1.526 57.788 56.400 -0.229 0.000 0.801 216 E CB -0.154 29.419 29.700 -0.211 0.000 0.743 216 E HN 0.532 nan 8.360 nan 0.000 0.453 217 Q N 1.052 120.772 119.800 -0.132 0.000 2.002 217 Q HA -0.156 4.422 4.340 0.397 0.000 0.204 217 Q C 2.057 178.016 176.000 -0.068 0.000 0.988 217 Q CA 1.519 57.274 55.803 -0.080 0.000 0.843 217 Q CB -0.394 28.296 28.738 -0.081 0.000 0.908 217 Q HN 0.245 nan 8.270 nan 0.000 0.420 218 L N 0.243 121.418 121.223 -0.081 0.000 2.353 218 L HA -0.182 4.396 4.340 0.397 0.000 0.220 218 L C 2.379 179.238 176.870 -0.019 0.000 1.133 218 L CA 1.171 56.017 54.840 0.010 0.000 0.798 218 L CB -0.253 41.865 42.059 0.099 0.000 0.922 218 L HN 0.309 nan 8.230 nan 0.000 0.445 219 Q N -0.705 119.022 119.800 -0.122 0.000 2.134 219 Q HA -0.140 4.438 4.340 0.397 0.000 0.195 219 Q C 2.149 178.000 176.000 -0.249 0.000 0.958 219 Q CA 0.717 56.415 55.803 -0.174 0.000 0.840 219 Q CB 0.050 28.683 28.738 -0.174 0.000 0.918 219 Q HN 0.329 nan 8.270 nan 0.000 0.467 220 K N 0.570 120.879 120.400 -0.151 0.000 1.987 220 K HA -0.147 4.411 4.320 0.397 0.000 0.216 220 K C 1.389 177.959 176.600 -0.050 0.000 1.051 220 K CA 1.410 57.635 56.287 -0.102 0.000 0.942 220 K CB -0.299 32.183 32.500 -0.030 0.000 0.722 220 K HN 0.085 nan 8.250 nan 0.000 0.444 221 V N 2.311 122.248 119.914 0.038 0.000 3.351 221 V HA -0.010 4.348 4.120 0.397 0.000 0.364 221 V C -0.677 175.568 176.094 0.252 0.000 1.219 221 V CA 0.505 62.905 62.300 0.167 0.000 1.382 221 V CB -1.797 30.078 31.823 0.086 0.000 1.203 221 V HN 0.563 nan 8.190 nan 0.000 0.448 222 H N -1.219 117.899 119.070 0.079 0.000 2.806 222 H HA -0.268 4.526 4.556 0.397 0.000 0.303 222 H C 0.964 176.389 175.328 0.163 0.000 1.089 222 H CA 1.514 57.621 56.048 0.098 0.000 1.165 222 H CB -2.155 27.653 29.762 0.078 0.000 1.350 222 H HN 0.654 nan 8.280 nan 0.000 0.373 223 F N 0.368 120.328 119.950 0.017 0.000 2.206 223 F HA 0.158 4.922 4.527 0.394 0.000 0.298 223 F C 1.011 176.813 175.800 0.002 0.000 1.090 223 F CA 0.620 58.620 58.000 -0.000 0.000 1.323 223 F CB 0.237 39.212 39.000 -0.043 0.000 1.028 223 F HN 0.110 nan 8.300 nan 0.000 0.492 224 I N 0.924 121.355 120.570 -0.233 0.000 2.330 224 I HA 0.120 4.528 4.170 0.397 0.000 0.289 224 I C 1.305 177.379 176.117 -0.072 0.000 1.001 224 I CA -0.001 61.143 61.300 -0.259 0.000 1.193 224 I CB 1.538 39.414 38.000 -0.206 0.000 1.345 224 I HN 0.098 nan 8.210 nan 0.000 0.461 225 T N 2.096 116.641 114.554 -0.015 0.000 2.824 225 T HA 0.080 4.668 4.350 0.397 0.000 0.238 225 T C 0.614 175.365 174.700 0.086 0.000 1.067 225 T CA 0.464 62.608 62.100 0.074 0.000 1.286 225 T CB -0.053 68.910 68.868 0.159 0.000 0.980 225 T HN 0.416 nan 8.240 nan 0.000 0.414 226 D N 1.104 121.562 120.400 0.096 0.000 2.425 226 D HA 0.545 5.424 4.640 0.397 0.000 0.274 226 D C -0.594 175.793 176.300 0.144 0.000 1.242 226 D CA -0.166 53.914 54.000 0.132 0.000 1.060 226 D CB 0.124 41.017 40.800 0.155 0.000 1.112 226 D HN 0.443 nan 8.370 nan 0.000 0.561 227 T N 0.376 115.009 114.554 0.132 0.000 3.293 227 T HA 0.174 4.762 4.350 0.397 0.000 0.320 227 T C 0.489 175.188 174.700 -0.002 0.000 0.995 227 T CA -0.543 61.584 62.100 0.044 0.000 1.041 227 T CB 0.949 69.904 68.868 0.144 0.000 1.058 227 T HN 0.087 nan 8.240 nan 0.000 0.453 228 L N 1.753 122.866 121.223 -0.183 0.000 2.209 228 L HA 0.303 4.881 4.340 0.397 0.000 0.207 228 L C 1.242 178.153 176.870 0.069 0.000 1.094 228 L CA 0.824 55.626 54.840 -0.064 0.000 0.790 228 L CB -1.250 40.745 42.059 -0.107 0.000 0.932 228 L HN 0.875 nan 8.230 nan 0.000 0.447 229 S N -1.072 114.554 115.700 -0.122 0.000 2.683 229 S HA 0.492 5.200 4.470 0.397 0.000 0.278 229 S C -0.931 173.558 174.600 -0.184 0.000 1.059 229 S CA -1.026 57.127 58.200 -0.078 0.000 0.847 229 S CB 2.595 65.775 63.200 -0.033 0.000 1.078 229 S HN 0.199 nan 8.310 nan 0.000 0.456 230 K N 0.405 120.775 120.400 -0.051 0.000 2.568 230 K HA 0.722 5.280 4.320 0.397 0.000 0.273 230 K C -0.751 175.884 176.600 0.058 0.000 0.951 230 K CA -0.239 56.064 56.287 0.027 0.000 0.854 230 K CB 1.552 34.143 32.500 0.151 0.000 1.424 230 K HN 1.470 nan 8.250 nan 0.000 0.427 231 G N 1.147 109.996 108.800 0.081 0.000 2.559 231 G HA2 0.164 4.362 3.960 0.397 0.000 0.291 231 G HA3 0.164 4.362 3.960 0.397 0.000 0.291 231 G C -0.074 174.866 174.900 0.067 0.000 1.424 231 G CA -0.108 45.031 45.100 0.065 0.000 0.786 231 G HN 0.733 nan 8.290 nan 0.000 0.485 232 E N -0.913 119.311 120.200 0.039 0.000 2.187 232 E HA -0.212 4.376 4.350 0.397 0.000 0.199 232 E C 1.993 178.595 176.600 0.004 0.000 1.004 232 E CA 3.422 59.824 56.400 0.005 0.000 0.813 232 E CB -0.104 29.574 29.700 -0.036 0.000 0.736 232 E HN 0.550 nan 8.360 nan 0.000 0.468 233 T N -2.712 111.875 114.554 0.055 0.000 3.004 233 T HA 0.065 4.653 4.350 0.397 0.000 0.243 233 T C 0.729 175.494 174.700 0.109 0.000 1.020 233 T CA 0.514 62.674 62.100 0.100 0.000 1.145 233 T CB -0.173 68.790 68.868 0.159 0.000 0.876 233 T HN 0.281 nan 8.240 nan 0.000 0.449 234 K N -0.128 120.331 120.400 0.098 0.000 2.498 234 K HA 0.580 5.138 4.320 0.397 0.000 0.254 234 K C -1.929 174.743 176.600 0.120 0.000 0.933 234 K CA -1.124 55.222 56.287 0.099 0.000 0.806 234 K CB 1.877 34.413 32.500 0.062 0.000 1.301 234 K HN 0.110 nan 8.250 nan 0.000 0.432 235 F N 4.029 123.969 119.950 -0.018 0.000 2.415 235 F HA 0.466 5.230 4.527 0.394 0.000 0.348 235 F C -0.728 175.053 175.800 -0.031 0.000 1.119 235 F CA -0.854 57.132 58.000 -0.023 0.000 1.069 235 F CB 1.455 40.430 39.000 -0.042 0.000 1.124 235 F HN 0.468 nan 8.300 nan 0.000 0.472 236 M N 6.790 125.990 119.600 -0.667 0.000 2.158 236 M HA 0.358 5.076 4.480 0.397 0.000 0.326 236 M C -0.092 175.700 176.300 -0.846 0.000 1.014 236 M CA -0.219 54.768 55.300 -0.521 0.000 0.961 236 M CB 0.588 33.041 32.600 -0.244 0.000 1.327 236 M HN 0.883 nan 8.290 nan 0.000 0.393 237 G N 1.454 109.772 108.800 -0.803 0.000 3.222 237 G HA2 0.749 4.947 3.960 0.397 0.000 0.263 237 G HA3 0.749 4.947 3.960 0.397 0.000 0.263 237 G C -1.250 173.634 174.900 -0.028 0.000 1.312 237 G CA -0.376 44.484 45.100 -0.400 0.000 0.934 237 G HN 0.304 nan 8.290 nan 0.000 0.577 238 V N -0.499 119.440 119.914 0.042 0.000 2.769 238 V HA 0.655 5.013 4.120 0.397 0.000 0.312 238 V C 0.203 176.224 176.094 -0.123 0.000 1.058 238 V CA -0.491 61.790 62.300 -0.032 0.000 0.952 238 V CB 1.034 32.790 31.823 -0.112 0.000 1.019 238 V HN 1.248 nan 8.190 nan 0.000 0.445 239 C N 2.455 121.618 119.300 -0.228 0.000 3.241 239 C HA 0.912 5.610 4.460 0.397 0.000 0.312 239 C C -0.946 173.864 174.990 -0.300 0.000 1.350 239 C CA -0.621 58.083 59.018 -0.524 0.000 1.415 239 C CB 1.371 28.446 27.740 -1.109 0.000 1.770 239 C HN 0.988 nan 8.230 nan 0.000 0.466 240 Q N 0.374 120.015 119.800 -0.266 0.000 2.462 240 Q HA 0.662 5.240 4.340 0.397 0.000 0.285 240 Q C -1.969 174.215 176.000 0.305 0.000 1.035 240 Q CA -0.705 55.109 55.803 0.018 0.000 0.799 240 Q CB 2.190 30.873 28.738 -0.092 0.000 1.452 240 Q HN 0.888 nan 8.270 nan 0.000 0.404 241 L N 3.183 124.569 121.223 0.272 0.000 2.307 241 L HA 0.473 5.051 4.340 0.397 0.000 0.282 241 L C -2.069 174.965 176.870 0.274 0.000 1.051 241 L CA -2.062 52.968 54.840 0.316 0.000 0.804 241 L CB 1.441 43.664 42.059 0.273 0.000 1.197 241 L HN 0.560 nan 8.230 nan 0.000 0.431 242 P HA -0.058 nan 4.420 nan 0.000 0.254 242 P C -0.243 177.108 177.300 0.084 0.000 1.186 242 P CA 0.272 63.442 63.100 0.115 0.000 0.868 242 P CB 0.288 32.033 31.700 0.075 0.000 0.856 243 S N 3.760 119.466 115.700 0.009 0.000 2.525 243 S HA 0.019 4.727 4.470 0.397 0.000 0.285 243 S C 0.392 174.945 174.600 -0.078 0.000 1.283 243 S CA -0.424 57.712 58.200 -0.107 0.000 1.072 243 S CB -0.147 62.945 63.200 -0.179 0.000 0.867 243 S HN 0.231 nan 8.310 nan 0.000 0.492 244 K N 4.684 125.023 120.400 -0.102 0.000 2.416 244 K HA -0.010 4.548 4.320 0.397 0.000 0.283 244 K C 0.418 176.976 176.600 -0.070 0.000 1.037 244 K CA 0.074 56.325 56.287 -0.060 0.000 0.995 244 K CB 0.045 32.518 32.500 -0.046 0.000 0.938 244 K HN 0.768 nan 8.250 nan 0.000 0.475 245 N N 3.491 122.165 118.700 -0.043 0.000 2.256 245 N HA -0.200 4.778 4.740 0.397 0.000 0.277 245 N C -0.317 175.167 175.510 -0.043 0.000 1.362 245 N CA 1.082 54.109 53.050 -0.039 0.000 0.861 245 N CB 0.135 38.607 38.487 -0.026 0.000 1.136 245 N HN 0.796 nan 8.380 nan 0.000 0.492 246 D N 1.462 121.833 120.400 -0.049 0.000 3.077 246 D HA -0.190 4.688 4.640 0.397 0.000 0.212 246 D C -1.229 175.036 176.300 -0.059 0.000 1.125 246 D CA 1.109 55.081 54.000 -0.046 0.000 0.970 246 D CB -0.914 39.867 40.800 -0.032 0.000 1.110 246 D HN 0.467 nan 8.370 nan 0.000 0.419 247 E N 0.672 120.820 120.200 -0.087 0.000 2.191 247 E HA 0.267 4.855 4.350 0.397 0.000 0.263 247 E C -0.247 176.247 176.600 -0.177 0.000 0.881 247 E CA -0.813 55.515 56.400 -0.121 0.000 0.757 247 E CB 1.574 31.197 29.700 -0.129 0.000 1.147 247 E HN 0.304 nan 8.360 nan 0.000 0.414 248 K N 2.508 122.814 120.400 -0.157 0.000 2.484 248 K HA -0.037 4.521 4.320 0.397 0.000 0.280 248 K C -0.059 176.374 176.600 -0.278 0.000 1.013 248 K CA 0.157 56.346 56.287 -0.163 0.000 1.029 248 K CB 0.488 32.931 32.500 -0.095 0.000 0.902 248 K HN 0.379 nan 8.250 nan 0.000 0.481 249 E N 3.299 123.367 120.200 -0.219 0.000 2.694 249 E HA -0.163 4.425 4.350 0.397 0.000 0.250 249 E C -0.252 176.224 176.600 -0.205 0.000 0.963 249 E CA 0.660 56.919 56.400 -0.235 0.000 0.949 249 E CB 0.162 29.788 29.700 -0.124 0.000 0.911 249 E HN 0.325 nan 8.360 nan 0.000 0.500 250 Y N 3.477 123.735 120.300 -0.071 0.000 2.153 250 Y HA 0.033 4.823 4.550 0.400 0.000 0.383 250 Y C -1.498 174.332 175.900 -0.116 0.000 1.281 250 Y CA -1.174 56.885 58.100 -0.069 0.000 1.804 250 Y CB -0.695 37.732 38.460 -0.056 0.000 1.546 250 Y HN 0.477 nan 8.280 nan 0.000 0.694 251 P HA 0.270 nan 4.420 nan 0.000 0.286 251 P C -1.599 175.639 177.300 -0.105 0.000 1.292 251 P CA -0.638 62.460 63.100 -0.004 0.000 0.842 251 P CB 0.765 32.488 31.700 0.037 0.000 1.207 252 H N -0.380 118.600 119.070 -0.151 0.000 2.552 252 H HA 0.381 5.174 4.556 0.396 0.000 0.311 252 H C 0.263 175.458 175.328 -0.222 0.000 1.071 252 H CA -0.242 55.619 56.048 -0.313 0.000 1.307 252 H CB 0.528 29.794 29.762 -0.827 0.000 1.416 252 H HN 0.071 nan 8.280 nan 0.000 0.464 253 R N 3.272 123.773 120.500 0.001 0.000 2.445 253 R HA 0.430 5.008 4.340 0.397 0.000 0.308 253 R C -0.137 176.209 176.300 0.076 0.000 0.961 253 R CA -1.167 54.984 56.100 0.085 0.000 0.862 253 R CB 1.634 31.947 30.300 0.021 0.000 1.144 253 R HN 0.432 nan 8.270 nan 0.000 0.447 254 R N 1.961 122.532 120.500 0.120 0.000 2.640 254 R HA 0.165 4.743 4.340 0.397 0.000 0.270 254 R C 0.247 176.509 176.300 -0.063 0.000 1.024 254 R CA 0.476 56.531 56.100 -0.075 0.000 1.085 254 R CB 0.291 30.413 30.300 -0.295 0.000 0.963 254 R HN 0.710 nan 8.270 nan 0.000 0.426 255 I N 0.682 121.221 120.570 -0.052 0.000 3.102 255 I HA 0.342 4.750 4.170 0.397 0.000 0.310 255 I C -1.519 174.616 176.117 0.031 0.000 1.246 255 I CA -0.640 60.654 61.300 -0.011 0.000 0.979 255 I CB 2.832 40.831 38.000 -0.003 0.000 1.267 255 I HN 0.464 nan 8.210 nan 0.000 0.451 256 D N 6.040 126.467 120.400 0.046 0.000 2.927 256 D HA 0.517 5.395 4.640 0.397 0.000 0.219 256 D C -1.126 175.213 176.300 0.065 0.000 1.248 256 D CA -0.080 53.958 54.000 0.064 0.000 0.861 256 D CB 2.778 43.558 40.800 -0.033 0.000 1.677 256 D HN 0.333 nan 8.370 nan 0.000 0.511 257 I N 0.860 121.510 120.570 0.133 0.000 2.797 257 I HA 0.515 4.923 4.170 0.397 0.000 0.307 257 I C -0.161 175.969 176.117 0.022 0.000 1.033 257 I CA -0.830 60.499 61.300 0.049 0.000 1.071 257 I CB 2.136 40.156 38.000 0.033 0.000 1.255 257 I HN 0.001 nan 8.210 nan 0.000 0.445 258 R N 3.181 123.676 120.500 -0.009 0.000 2.514 258 R HA 0.497 5.075 4.340 0.397 0.000 0.296 258 R C -1.549 174.795 176.300 0.073 0.000 1.012 258 R CA -0.741 55.359 56.100 -0.000 0.000 0.897 258 R CB 2.342 32.559 30.300 -0.139 0.000 1.184 258 R HN 0.355 nan 8.270 nan 0.000 0.440 259 L N 5.303 126.604 121.223 0.130 0.000 2.272 259 L HA 0.583 5.161 4.340 0.397 0.000 0.289 259 L C -1.089 176.010 176.870 0.382 0.000 1.032 259 L CA -0.052 54.923 54.840 0.225 0.000 0.810 259 L CB 0.788 42.972 42.059 0.209 0.000 1.205 259 L HN 0.572 nan 8.230 nan 0.000 0.422 260 I N 5.800 126.525 120.570 0.259 0.000 2.785 260 I HA 0.512 4.920 4.170 0.397 0.000 0.302 260 I C -2.326 173.326 176.117 -0.775 0.000 1.069 260 I CA -2.193 59.102 61.300 -0.008 0.000 1.045 260 I CB 2.417 40.455 38.000 0.063 0.000 1.236 260 I HN 0.447 nan 8.210 nan 0.000 0.429 261 P HA 0.166 nan 4.420 nan 0.000 0.280 261 P C 0.163 177.164 177.300 -0.498 0.000 1.244 261 P CA -0.446 61.857 63.100 -1.329 0.000 0.784 261 P CB 1.158 32.332 31.700 -0.876 0.000 0.913 262 K N 3.232 123.434 120.400 -0.330 0.000 2.077 262 K HA -0.278 4.280 4.320 0.397 0.000 0.213 262 K C 1.148 177.760 176.600 0.020 0.000 1.051 262 K CA 2.653 58.878 56.287 -0.105 0.000 0.929 262 K CB -0.484 32.001 32.500 -0.024 0.000 0.715 262 K HN 0.550 nan 8.250 nan 0.000 0.451 263 D N -0.651 119.746 120.400 -0.005 0.000 2.309 263 D HA -0.204 4.674 4.640 0.397 0.000 0.212 263 D C 1.015 177.374 176.300 0.098 0.000 0.968 263 D CA 1.204 55.238 54.000 0.055 0.000 0.882 263 D CB -0.028 40.792 40.800 0.034 0.000 0.918 263 D HN 0.533 nan 8.370 nan 0.000 0.503 264 Q N -1.817 118.032 119.800 0.082 0.000 2.089 264 Q HA 0.088 4.666 4.340 0.397 0.000 0.248 264 Q C 0.297 176.401 176.000 0.175 0.000 0.828 264 Q CA -0.707 55.179 55.803 0.139 0.000 1.102 264 Q CB -0.260 28.578 28.738 0.167 0.000 1.221 264 Q HN 0.150 nan 8.270 nan 0.000 0.455 265 Y N 1.712 121.988 120.300 -0.040 0.000 2.118 265 Y HA -0.258 4.549 4.550 0.430 0.000 0.260 265 Y C 1.507 177.320 175.900 -0.144 0.000 1.087 265 Y CA 1.248 59.243 58.100 -0.175 0.000 1.075 265 Y CB -0.980 37.229 38.460 -0.418 0.000 0.995 265 Y HN 0.142 nan 8.280 nan 0.000 0.475 266 Y N -0.409 119.910 120.300 0.031 0.000 2.136 266 Y HA -0.449 4.320 4.550 0.364 0.000 0.271 266 Y C 2.931 178.787 175.900 -0.073 0.000 1.252 266 Y CA 1.982 60.022 58.100 -0.101 0.000 1.117 266 Y CB -1.609 36.805 38.460 -0.077 0.000 0.932 266 Y HN 0.243 nan 8.280 nan 0.000 0.512 267 C N -0.579 118.795 119.300 0.124 0.000 2.432 267 C HA -0.124 4.574 4.460 0.397 0.000 0.277 267 C C 3.064 178.102 174.990 0.079 0.000 1.249 267 C CA 0.824 59.883 59.018 0.067 0.000 1.725 267 C CB -1.645 26.133 27.740 0.064 0.000 2.028 267 C HN 0.766 nan 8.230 nan 0.000 0.477 268 G N 0.674 109.530 108.800 0.094 0.000 2.446 268 G HA2 -0.177 4.021 3.960 0.397 0.000 0.217 268 G HA3 -0.177 4.021 3.960 0.397 0.000 0.217 268 G C 1.702 176.721 174.900 0.199 0.000 1.168 268 G CA 1.355 46.570 45.100 0.190 0.000 0.771 268 G HN 0.391 nan 8.290 nan 0.000 0.551 269 V N 0.709 120.610 119.914 -0.021 0.000 2.255 269 V HA -0.177 4.181 4.120 0.397 0.000 0.247 269 V C 2.702 178.779 176.094 -0.028 0.000 1.051 269 V CA 1.857 64.072 62.300 -0.142 0.000 1.018 269 V CB -0.551 31.021 31.823 -0.418 0.000 0.641 269 V HN 0.374 nan 8.190 nan 0.000 0.445 270 L N -0.314 120.902 121.223 -0.011 0.000 1.956 270 L HA -0.243 4.335 4.340 0.397 0.000 0.216 270 L C 2.334 179.229 176.870 0.042 0.000 1.073 270 L CA 2.655 57.495 54.840 -0.001 0.000 0.762 270 L CB -1.258 40.788 42.059 -0.022 0.000 0.889 270 L HN 0.495 nan 8.230 nan 0.000 0.433 271 Y N -0.318 119.941 120.300 -0.067 0.000 2.040 271 Y HA -0.360 4.425 4.550 0.393 0.000 0.275 271 Y C 2.286 178.067 175.900 -0.198 0.000 1.171 271 Y CA 2.077 60.087 58.100 -0.150 0.000 1.123 271 Y CB -1.128 37.165 38.460 -0.278 0.000 0.963 271 Y HN 0.257 nan 8.280 nan 0.000 0.493 272 F N 0.622 120.331 119.950 -0.402 0.000 2.063 272 F HA -0.300 4.457 4.527 0.383 0.000 0.298 272 F C 2.553 178.169 175.800 -0.306 0.000 1.109 272 F CA 2.581 60.310 58.000 -0.452 0.000 1.212 272 F CB -1.317 37.535 39.000 -0.247 0.000 0.973 272 F HN 0.012 nan 8.300 nan 0.000 0.480 273 T N -0.303 114.232 114.554 -0.031 0.000 2.896 273 T HA 0.007 4.595 4.350 0.397 0.000 0.270 273 T C 1.473 176.100 174.700 -0.121 0.000 1.104 273 T CA 0.827 62.886 62.100 -0.067 0.000 1.115 273 T CB -1.318 67.499 68.868 -0.086 0.000 0.843 273 T HN 0.663 nan 8.240 nan 0.000 0.523 274 G N 1.294 110.013 108.800 -0.135 0.000 2.564 274 G HA2 -0.284 3.914 3.960 0.397 0.000 0.273 274 G HA3 -0.284 3.914 3.960 0.397 0.000 0.273 274 G C 0.519 175.338 174.900 -0.135 0.000 1.242 274 G CA 0.356 45.420 45.100 -0.059 0.000 0.951 274 G HN 1.077 nan 8.290 nan 0.000 0.564 275 S N -1.033 114.674 115.700 0.012 0.000 2.546 275 S HA 0.420 5.128 4.470 0.397 0.000 0.265 275 S C 1.264 175.966 174.600 0.171 0.000 1.190 275 S CA 1.212 59.465 58.200 0.089 0.000 1.014 275 S CB 0.895 64.150 63.200 0.092 0.000 1.087 275 S HN 0.828 nan 8.310 nan 0.000 0.525 276 D N 0.607 121.084 120.400 0.127 0.000 2.081 276 D HA -0.116 4.762 4.640 0.397 0.000 0.194 276 D C 1.979 178.374 176.300 0.158 0.000 0.986 276 D CA 2.006 56.081 54.000 0.124 0.000 0.837 276 D CB -0.495 40.359 40.800 0.089 0.000 0.985 276 D HN 0.594 nan 8.370 nan 0.000 0.448 277 I N -0.794 119.864 120.570 0.147 0.000 2.423 277 I HA -0.197 4.211 4.170 0.397 0.000 0.254 277 I C 2.270 178.485 176.117 0.162 0.000 1.151 277 I CA 1.093 62.472 61.300 0.131 0.000 1.421 277 I CB -1.379 36.683 38.000 0.103 0.000 1.079 277 I HN -0.026 nan 8.210 nan 0.000 0.431 278 F N 2.948 122.955 119.950 0.095 0.000 2.126 278 F HA -0.206 4.629 4.527 0.513 0.000 0.299 278 F C 2.191 178.086 175.800 0.158 0.000 1.096 278 F CA 2.180 60.258 58.000 0.129 0.000 1.255 278 F CB -0.578 38.491 39.000 0.116 0.000 0.997 278 F HN 0.133 nan 8.300 nan 0.000 0.479 279 N N -0.182 118.716 118.700 0.330 0.000 2.142 279 N HA -0.161 4.817 4.740 0.397 0.000 0.186 279 N C 1.718 177.288 175.510 0.099 0.000 1.023 279 N CA 1.079 54.272 53.050 0.238 0.000 0.852 279 N CB -0.049 38.595 38.487 0.262 0.000 0.998 279 N HN 0.285 nan 8.380 nan 0.000 0.424 280 K N 1.009 121.465 120.400 0.093 0.000 2.020 280 K HA -0.148 4.410 4.320 0.397 0.000 0.212 280 K C 1.494 178.117 176.600 0.038 0.000 1.050 280 K CA 1.601 57.925 56.287 0.061 0.000 0.929 280 K CB -0.335 32.204 32.500 0.066 0.000 0.714 280 K HN 0.271 nan 8.250 nan 0.000 0.443 281 N N 0.710 119.430 118.700 0.033 0.000 2.188 281 N HA -0.119 4.859 4.740 0.397 0.000 0.184 281 N C 1.878 177.439 175.510 0.084 0.000 1.018 281 N CA 0.999 54.089 53.050 0.067 0.000 0.858 281 N CB -0.046 38.494 38.487 0.088 0.000 0.989 281 N HN 0.182 nan 8.380 nan 0.000 0.426 282 M N 1.162 120.749 119.600 -0.021 0.000 2.077 282 M HA -0.104 4.614 4.480 0.397 0.000 0.261 282 M C 1.897 178.112 176.300 -0.140 0.000 1.070 282 M CA 1.504 56.752 55.300 -0.087 0.000 1.125 282 M CB 0.084 32.619 32.600 -0.109 0.000 1.339 282 M HN 0.007 nan 8.290 nan 0.000 0.409 283 R N 0.419 120.885 120.500 -0.055 0.000 2.117 283 R HA -0.168 4.410 4.340 0.397 0.000 0.243 283 R C 2.311 178.570 176.300 -0.067 0.000 1.143 283 R CA 1.614 57.687 56.100 -0.045 0.000 0.968 283 R CB -0.848 29.447 30.300 -0.008 0.000 0.863 283 R HN 0.579 nan 8.270 nan 0.000 0.444 284 A N 0.600 123.395 122.820 -0.043 0.000 1.858 284 A HA -0.254 4.304 4.320 0.397 0.000 0.216 284 A C 1.988 179.523 177.584 -0.083 0.000 1.190 284 A CA 1.909 53.927 52.037 -0.032 0.000 0.617 284 A CB -0.810 18.204 19.000 0.023 0.000 0.827 284 A HN 0.439 nan 8.150 nan 0.000 0.443 285 H N 0.089 119.011 119.070 -0.247 0.000 2.267 285 H HA -0.013 4.779 4.556 0.394 0.000 0.297 285 H C 2.160 177.263 175.328 -0.376 0.000 1.080 285 H CA 2.240 58.027 56.048 -0.435 0.000 1.278 285 H CB -0.495 28.559 29.762 -1.180 0.000 1.365 285 H HN 0.374 nan 8.280 nan 0.000 0.489 286 A N 1.208 123.731 122.820 -0.495 0.000 2.042 286 A HA -0.175 4.383 4.320 0.397 0.000 0.222 286 A C 2.450 179.981 177.584 -0.088 0.000 1.167 286 A CA 1.649 53.540 52.037 -0.243 0.000 0.649 286 A CB -0.842 18.104 19.000 -0.090 0.000 0.809 286 A HN 0.494 nan 8.150 nan 0.000 0.457 287 L N -0.408 120.707 121.223 -0.180 0.000 2.023 287 L HA -0.094 4.484 4.340 0.397 0.000 0.205 287 L C 2.396 179.119 176.870 -0.245 0.000 1.073 287 L CA 2.015 56.758 54.840 -0.163 0.000 0.745 287 L CB -1.308 40.681 42.059 -0.117 0.000 0.900 287 L HN 0.371 nan 8.230 nan 0.000 0.435 288 E N 0.206 120.244 120.200 -0.270 0.000 2.171 288 E HA -0.208 4.380 4.350 0.397 0.000 0.197 288 E C 1.846 178.276 176.600 -0.284 0.000 0.997 288 E CA 0.924 57.181 56.400 -0.240 0.000 0.810 288 E CB -0.178 29.419 29.700 -0.172 0.000 0.738 288 E HN 0.316 nan 8.360 nan 0.000 0.467 289 K N -0.622 119.556 120.400 -0.371 0.000 2.459 289 K HA 0.126 4.684 4.320 0.397 0.000 0.193 289 K C 0.834 176.969 176.600 -0.775 0.000 1.030 289 K CA 0.647 56.754 56.287 -0.301 0.000 1.026 289 K CB 0.116 32.637 32.500 0.036 0.000 0.809 289 K HN 0.207 nan 8.250 nan 0.000 0.504 290 G N 1.288 109.598 108.800 -0.818 0.000 2.467 290 G HA2 -0.177 4.021 3.960 0.397 0.000 0.242 290 G HA3 -0.177 4.021 3.960 0.397 0.000 0.242 290 G C -0.584 173.545 174.900 -1.284 0.000 1.127 290 G CA -0.600 43.945 45.100 -0.925 0.000 0.924 290 G HN 0.131 nan 8.290 nan 0.000 0.499 291 F N -1.266 118.606 119.950 -0.129 0.000 2.662 291 F HA 0.821 5.590 4.527 0.404 0.000 0.312 291 F C 0.106 175.845 175.800 -0.102 0.000 1.113 291 F CA -0.793 57.141 58.000 -0.109 0.000 0.951 291 F CB 2.053 40.993 39.000 -0.101 0.000 1.344 291 F HN 0.148 nan 8.300 nan 0.000 0.462 292 T N 3.227 117.855 114.554 0.124 0.000 2.890 292 T HA 0.664 5.252 4.350 0.397 0.000 0.295 292 T C -0.920 173.802 174.700 0.036 0.000 0.993 292 T CA -0.468 61.657 62.100 0.041 0.000 0.979 292 T CB 0.129 69.001 68.868 0.007 0.000 0.967 292 T HN 0.408 nan 8.240 nan 0.000 0.441 293 I N 5.112 125.690 120.570 0.014 0.000 2.783 293 I HA 0.553 4.961 4.170 0.397 0.000 0.312 293 I C 0.793 176.892 176.117 -0.029 0.000 0.988 293 I CA -0.547 60.753 61.300 -0.001 0.000 1.182 293 I CB 1.432 39.429 38.000 -0.005 0.000 1.368 293 I HN 0.930 nan 8.210 nan 0.000 0.511 294 N N 1.443 120.108 118.700 -0.059 0.000 3.658 294 N HA 0.177 5.155 4.740 0.397 0.000 0.353 294 N C -0.043 175.272 175.510 -0.326 0.000 1.513 294 N CA -0.531 52.425 53.050 -0.156 0.000 0.756 294 N CB 0.954 39.426 38.487 -0.024 0.000 2.702 294 N HN 0.471 nan 8.380 nan 0.000 0.534 295 E N -0.322 119.570 120.200 -0.514 0.000 2.452 295 E HA 0.022 4.610 4.350 0.397 0.000 0.197 295 E C 0.302 176.580 176.600 -0.537 0.000 1.022 295 E CA 0.778 56.723 56.400 -0.759 0.000 0.890 295 E CB -0.075 28.914 29.700 -1.185 0.000 0.918 295 E HN 0.700 nan 8.360 nan 0.000 0.496 296 Y N 1.366 121.635 120.300 -0.052 0.000 2.526 296 Y HA 0.237 5.029 4.550 0.404 0.000 0.265 296 Y C 1.425 177.333 175.900 0.014 0.000 1.092 296 Y CA 0.373 58.479 58.100 0.010 0.000 1.277 296 Y CB 0.481 38.946 38.460 0.008 0.000 1.228 296 Y HN 0.081 nan 8.280 nan 0.000 0.507 297 T N -1.930 112.733 114.554 0.181 0.000 2.626 297 T HA 0.597 5.185 4.350 0.397 0.000 0.299 297 T C -1.392 173.346 174.700 0.063 0.000 1.181 297 T CA -0.764 61.400 62.100 0.107 0.000 1.053 297 T CB 1.778 70.697 68.868 0.086 0.000 1.566 297 T HN 0.029 nan 8.240 nan 0.000 0.486 298 I N -0.077 120.520 120.570 0.045 0.000 2.644 298 I HA 0.662 5.070 4.170 0.397 0.000 0.291 298 I C -1.698 174.422 176.117 0.006 0.000 1.180 298 I CA -0.905 60.410 61.300 0.025 0.000 1.040 298 I CB 1.822 39.833 38.000 0.018 0.000 1.255 298 I HN 0.705 nan 8.210 nan 0.000 0.422 299 R N 6.889 127.415 120.500 0.043 0.000 2.673 299 R HA 0.482 5.060 4.340 0.397 0.000 0.281 299 R C -2.768 173.610 176.300 0.129 0.000 0.991 299 R CA -1.799 54.328 56.100 0.045 0.000 0.896 299 R CB 1.969 32.280 30.300 0.019 0.000 1.201 299 R HN 0.307 nan 8.270 nan 0.000 0.457 300 P HA -0.046 nan 4.420 nan 0.000 0.264 300 P C -0.492 176.802 177.300 -0.010 0.000 1.236 300 P CA -0.344 62.822 63.100 0.112 0.000 0.811 300 P CB 0.243 31.970 31.700 0.045 0.000 0.840 301 L N 4.815 125.986 121.223 -0.086 0.000 2.597 301 L HA 0.211 4.789 4.340 0.397 0.000 0.271 301 L C 1.190 177.986 176.870 -0.123 0.000 1.157 301 L CA 0.258 55.029 54.840 -0.116 0.000 0.928 301 L CB -0.934 41.031 42.059 -0.156 0.000 1.216 301 L HN 0.502 nan 8.230 nan 0.000 0.481 302 G N 3.960 112.712 108.800 -0.080 0.000 2.752 302 G HA2 -0.056 4.142 3.960 0.397 0.000 0.226 302 G HA3 -0.056 4.142 3.960 0.397 0.000 0.226 302 G C 0.925 175.777 174.900 -0.079 0.000 1.185 302 G CA 0.274 45.333 45.100 -0.068 0.000 0.854 302 G HN 0.812 nan 8.290 nan 0.000 0.540 303 V N 1.235 121.111 119.914 -0.064 0.000 3.406 303 V HA 0.080 4.438 4.120 0.397 0.000 0.263 303 V C 2.203 178.267 176.094 -0.051 0.000 1.172 303 V CA 2.308 64.572 62.300 -0.060 0.000 1.140 303 V CB -0.225 31.568 31.823 -0.049 0.000 0.784 303 V HN 1.097 nan 8.190 nan 0.000 0.467 304 T N -4.354 110.172 114.554 -0.047 0.000 3.040 304 T HA 0.516 5.104 4.350 0.397 0.000 0.266 304 T C 1.313 175.989 174.700 -0.041 0.000 1.005 304 T CA 0.913 62.989 62.100 -0.040 0.000 0.906 304 T CB 0.939 69.787 68.868 -0.033 0.000 1.082 304 T HN 0.978 nan 8.240 nan 0.000 0.531 305 G N 0.960 109.731 108.800 -0.048 0.000 2.905 305 G HA2 0.075 4.273 3.960 0.397 0.000 0.196 305 G HA3 0.075 4.273 3.960 0.397 0.000 0.196 305 G C -0.105 174.765 174.900 -0.050 0.000 1.044 305 G CA 0.130 45.201 45.100 -0.048 0.000 0.778 305 G HN 1.596 nan 8.290 nan 0.000 0.474 306 V N -2.528 117.359 119.914 -0.045 0.000 2.882 306 V HA 0.944 5.302 4.120 0.397 0.000 0.295 306 V C -0.518 175.553 176.094 -0.038 0.000 1.273 306 V CA -0.112 62.163 62.300 -0.042 0.000 0.949 306 V CB 1.020 32.823 31.823 -0.035 0.000 1.071 306 V HN 2.120 nan 8.190 nan 0.000 0.432 307 A N 2.553 125.351 122.820 -0.037 0.000 2.549 307 A HA 1.039 5.597 4.320 0.397 0.000 0.297 307 A C 0.146 177.715 177.584 -0.025 0.000 1.061 307 A CA -0.075 51.943 52.037 -0.032 0.000 0.690 307 A CB 1.730 20.709 19.000 -0.036 0.000 1.287 307 A HN 2.052 nan 8.150 nan 0.000 0.402 308 G N -0.646 108.140 108.800 -0.022 0.000 2.630 308 G HA2 0.546 4.744 3.960 0.397 0.000 0.223 308 G HA3 0.546 4.744 3.960 0.397 0.000 0.223 308 G C -0.095 174.795 174.900 -0.017 0.000 1.434 308 G CA 0.386 45.475 45.100 -0.019 0.000 1.057 308 G HN 1.604 nan 8.290 nan 0.000 0.570 309 E N -0.538 119.651 120.200 -0.018 0.000 6.165 309 E HA -0.114 4.474 4.350 0.397 0.000 0.190 309 E C -2.495 174.092 176.600 -0.021 0.000 1.399 309 E CA -0.008 56.380 56.400 -0.019 0.000 1.382 309 E CB -0.830 28.858 29.700 -0.020 0.000 0.979 309 E HN 0.258 nan 8.360 nan 0.000 0.311 310 P HA 0.146 nan 4.420 nan 0.000 0.272 310 P C -0.241 177.034 177.300 -0.042 0.000 1.230 310 P CA -0.535 62.553 63.100 -0.019 0.000 0.788 310 P CB 0.548 32.251 31.700 0.003 0.000 0.949 311 L N 2.969 124.145 121.223 -0.078 0.000 2.416 311 L HA 0.464 5.042 4.340 0.397 0.000 0.262 311 L C -1.955 174.900 176.870 -0.026 0.000 1.093 311 L CA -1.815 52.942 54.840 -0.138 0.000 0.801 311 L CB -0.548 41.262 42.059 -0.416 0.000 1.191 311 L HN 0.294 nan 8.230 nan 0.000 0.459 312 P HA 0.277 nan 4.420 nan 0.000 0.284 312 P C -1.183 176.202 177.300 0.142 0.000 1.432 312 P CA -0.319 62.822 63.100 0.068 0.000 0.929 312 P CB 0.754 32.482 31.700 0.047 0.000 1.158 313 V N 3.154 123.150 119.914 0.136 0.000 2.383 313 V HA 0.214 4.572 4.120 0.397 0.000 0.275 313 V C 0.568 176.677 176.094 0.024 0.000 1.036 313 V CA 0.034 62.389 62.300 0.091 0.000 0.889 313 V CB 1.385 33.264 31.823 0.092 0.000 0.985 313 V HN 0.351 nan 8.190 nan 0.000 0.459 314 D N 2.192 122.519 120.400 -0.122 0.000 2.440 314 D HA 0.361 5.239 4.640 0.397 0.000 0.216 314 D C 0.211 176.065 176.300 -0.742 0.000 1.150 314 D CA 0.414 54.271 54.000 -0.237 0.000 0.832 314 D CB 0.755 41.504 40.800 -0.086 0.000 0.992 314 D HN 0.537 nan 8.370 nan 0.000 0.502 315 S N -0.837 114.330 115.700 -0.888 0.000 2.678 315 S HA -0.006 4.702 4.470 0.397 0.000 0.290 315 S C 0.047 174.309 174.600 -0.563 0.000 1.047 315 S CA -0.662 56.914 58.200 -1.041 0.000 0.851 315 S CB 0.646 63.521 63.200 -0.541 0.000 1.058 315 S HN 0.037 nan 8.310 nan 0.000 0.451 316 E N 1.478 121.453 120.200 -0.375 0.000 2.219 316 E HA -0.230 4.358 4.350 0.397 0.000 0.198 316 E C 1.503 177.657 176.600 -0.745 0.000 0.998 316 E CA 1.331 57.468 56.400 -0.438 0.000 0.818 316 E CB -0.107 29.465 29.700 -0.212 0.000 0.741 316 E HN 0.407 nan 8.360 nan 0.000 0.477 317 K N 1.636 121.630 120.400 -0.677 0.000 2.025 317 K HA -0.149 4.409 4.320 0.397 0.000 0.207 317 K C 1.443 177.834 176.600 -0.348 0.000 1.049 317 K CA 1.718 57.688 56.287 -0.528 0.000 0.933 317 K CB -0.217 32.192 32.500 -0.151 0.000 0.714 317 K HN -0.081 nan 8.250 nan 0.000 0.438 318 D N 0.495 120.649 120.400 -0.410 0.000 2.133 318 D HA -0.196 4.682 4.640 0.397 0.000 0.192 318 D C 1.905 177.648 176.300 -0.927 0.000 1.001 318 D CA 1.614 55.280 54.000 -0.556 0.000 0.844 318 D CB -0.192 40.357 40.800 -0.418 0.000 0.944 318 D HN 0.282 nan 8.370 nan 0.000 0.447 319 I N -0.111 120.049 120.570 -0.683 0.000 2.113 319 I HA -0.288 4.120 4.170 0.397 0.000 0.238 319 I C 2.077 177.900 176.117 -0.489 0.000 1.070 319 I CA 0.847 61.780 61.300 -0.612 0.000 1.332 319 I CB -0.292 37.418 38.000 -0.482 0.000 1.044 319 I HN -0.080 nan 8.210 nan 0.000 0.402 320 F N 1.582 121.367 119.950 -0.275 0.000 2.115 320 F HA -0.301 4.275 4.527 0.081 0.000 0.300 320 F C 2.204 177.956 175.800 -0.081 0.000 1.092 320 F CA 1.743 59.690 58.000 -0.088 0.000 1.245 320 F CB -1.120 37.833 39.000 -0.079 0.000 0.995 320 F HN 0.192 nan 8.300 nan 0.000 0.481 321 D N -1.330 119.040 120.400 -0.051 0.000 2.149 321 D HA -0.204 4.674 4.640 0.397 0.000 0.198 321 D C 2.107 178.384 176.300 -0.038 0.000 0.990 321 D CA 1.316 55.271 54.000 -0.075 0.000 0.839 321 D CB -0.653 40.066 40.800 -0.136 0.000 0.948 321 D HN 0.245 nan 8.370 nan 0.000 0.460 322 Y N 0.747 120.958 120.300 -0.148 0.000 2.200 322 Y HA -0.007 4.789 4.550 0.412 0.000 0.290 322 Y C 2.252 177.912 175.900 -0.401 0.000 1.137 322 Y CA 0.196 58.061 58.100 -0.392 0.000 1.163 322 Y CB -1.041 36.990 38.460 -0.716 0.000 0.988 322 Y HN 0.109 nan 8.280 nan 0.000 0.518 323 I N -0.326 120.198 120.570 -0.077 0.000 3.684 323 I HA 0.036 4.444 4.170 0.397 0.000 0.304 323 I C 0.113 176.374 176.117 0.240 0.000 1.278 323 I CA 0.256 61.579 61.300 0.038 0.000 1.272 323 I CB -0.788 37.147 38.000 -0.108 0.000 1.029 323 I HN 0.265 nan 8.210 nan 0.000 0.458 324 Q N -1.004 118.959 119.800 0.272 0.000 2.459 324 Q HA -0.210 4.368 4.340 0.397 0.000 0.322 324 Q C -1.658 174.666 176.000 0.540 0.000 1.427 324 Q CA 0.608 56.615 55.803 0.341 0.000 0.861 324 Q CB -2.802 26.108 28.738 0.286 0.000 1.137 324 Q HN 0.645 nan 8.270 nan 0.000 0.394 325 W N 1.943 123.343 121.300 0.167 0.000 2.819 325 W HA 0.425 5.305 4.660 0.367 0.000 0.337 325 W C -0.002 176.505 176.519 -0.020 0.000 1.077 325 W CA -1.594 55.785 57.345 0.057 0.000 1.226 325 W CB 1.374 30.906 29.460 0.121 0.000 1.419 325 W HN 0.272 nan 8.180 nan 0.000 0.502 326 K N 2.453 122.823 120.400 -0.050 0.000 2.451 326 K HA -0.015 4.543 4.320 0.397 0.000 0.280 326 K C -0.096 176.291 176.600 -0.355 0.000 1.020 326 K CA -0.139 56.057 56.287 -0.152 0.000 1.008 326 K CB 0.484 32.858 32.500 -0.210 0.000 0.917 326 K HN 0.327 nan 8.250 nan 0.000 0.478 327 Y N 4.788 124.830 120.300 -0.429 0.000 2.781 327 Y HA -0.057 4.626 4.550 0.221 0.000 0.365 327 Y C -0.165 175.312 175.900 -0.704 0.000 1.291 327 Y CA -0.248 57.434 58.100 -0.697 0.000 1.772 327 Y CB -0.170 38.196 38.460 -0.156 0.000 1.361 327 Y HN 0.533 nan 8.280 nan 0.000 0.484 328 R N 4.589 124.602 120.500 -0.810 0.000 2.491 328 R HA 0.077 4.655 4.340 0.397 0.000 0.283 328 R C 0.214 176.545 176.300 0.051 0.000 1.072 328 R CA -0.264 55.672 56.100 -0.273 0.000 1.048 328 R CB 0.603 30.837 30.300 -0.112 0.000 0.983 328 R HN 0.718 nan 8.270 nan 0.000 0.450 329 E N 3.631 123.816 120.200 -0.024 0.000 2.374 329 E HA 0.047 4.635 4.350 0.397 0.000 0.260 329 E C -1.392 175.214 176.600 0.010 0.000 1.101 329 E CA -1.745 54.642 56.400 -0.023 0.000 0.907 329 E CB 0.790 30.436 29.700 -0.091 0.000 1.014 329 E HN 0.323 nan 8.360 nan 0.000 0.427 330 P HA -0.188 nan 4.420 nan 0.000 0.217 330 P C 1.163 178.408 177.300 -0.092 0.000 1.150 330 P CA 1.159 64.222 63.100 -0.063 0.000 0.832 330 P CB 0.211 31.882 31.700 -0.047 0.000 0.787 331 K N 0.588 120.942 120.400 -0.078 0.000 2.113 331 K HA -0.176 4.382 4.320 0.397 0.000 0.208 331 K C 0.305 176.871 176.600 -0.057 0.000 1.047 331 K CA 2.003 58.243 56.287 -0.078 0.000 0.928 331 K CB -0.567 31.884 32.500 -0.082 0.000 0.716 331 K HN 0.249 nan 8.250 nan 0.000 0.446 332 D N -0.984 119.391 120.400 -0.041 0.000 2.525 332 D HA 0.039 4.917 4.640 0.397 0.000 0.229 332 D C 0.246 176.581 176.300 0.059 0.000 1.202 332 D CA -0.139 53.857 54.000 -0.006 0.000 0.828 332 D CB -0.143 40.645 40.800 -0.021 0.000 1.008 332 D HN 0.015 nan 8.370 nan 0.000 0.493 333 R N 0.706 121.205 120.500 -0.002 0.000 3.192 333 R HA 0.094 4.672 4.340 0.397 0.000 0.264 333 R C 1.224 177.653 176.300 0.215 0.000 1.464 333 R CA 0.071 56.163 56.100 -0.012 0.000 1.309 333 R CB -0.081 29.681 30.300 -0.896 0.000 1.283 333 R HN 0.225 nan 8.270 nan 0.000 0.584 334 S N 0.281 116.093 115.700 0.186 0.000 2.400 334 S HA -0.200 4.508 4.470 0.397 0.000 0.232 334 S C 0.619 175.344 174.600 0.208 0.000 1.025 334 S CA 0.994 59.281 58.200 0.145 0.000 0.993 334 S CB -0.211 63.038 63.200 0.082 0.000 0.808 334 S HN 0.592 nan 8.310 nan 0.000 0.478 335 E N 0.000 120.378 120.200 0.297 0.000 2.725 335 E HA 0.000 4.588 4.350 0.397 0.000 0.291 335 E CA 0.000 56.521 56.400 0.201 0.000 0.976 335 E CB 0.000 29.765 29.700 0.109 0.000 0.812 335 E HN 0.000 nan 8.360 nan 0.000 0.440