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 1yau_1_A DATA FIRST_RESID 12 DATA SEQUENCE ITVFSPDGRL FQVEYAREAV KKGSTALGMK FANGVLLISD KKVRSRLIEQ DATA SEQUENCE NSIEKIQLID DYVAAVTSGL VADARVLVDF ARISAQQEKV TYGSLVNIEN DATA SEQUENCE LVKRVADQMQ QYTQYGGVRP YGVSLIFAGI DQIGPRLFDC DPAGTINEYK DATA SEQUENCE ATAIGSGKDA VVSFLEREYK ENLPEKEAVT LGIKALKSSL EEGEELKAPE DATA SEQUENCE IASITVGNKY RIYDQEEVKK FL 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 12 I HA 0.000 nan 4.170 nan 0.000 0.288 12 I C 0.000 176.061 176.117 -0.094 0.000 1.063 12 I CA 0.000 61.270 61.300 -0.051 0.000 1.566 12 I CB 0.000 37.980 38.000 -0.034 0.000 1.214 13 T N -1.295 113.188 114.554 -0.119 0.000 3.516 13 T HA 0.615 4.965 4.350 -0.000 0.000 0.300 13 T C -0.164 174.392 174.700 -0.240 0.000 0.995 13 T CA -0.198 61.789 62.100 -0.187 0.000 0.982 13 T CB -0.219 68.552 68.868 -0.161 0.000 1.199 13 T HN 0.046 nan 8.240 nan 0.000 0.481 14 V N 2.018 121.812 119.914 -0.199 0.000 2.532 14 V HA 0.562 4.682 4.120 -0.000 0.000 0.295 14 V C -0.459 175.498 176.094 -0.228 0.000 1.041 14 V CA -1.020 61.190 62.300 -0.150 0.000 0.926 14 V CB 1.000 32.802 31.823 -0.035 0.000 0.992 14 V HN 0.512 nan 8.190 nan 0.000 0.457 15 F N 3.432 123.372 119.950 -0.016 0.000 2.484 15 F HA 0.304 4.831 4.527 -0.000 0.000 0.360 15 F C 1.131 176.949 175.800 0.031 0.000 1.101 15 F CA 0.203 58.195 58.000 -0.014 0.000 1.251 15 F CB 0.972 39.958 39.000 -0.024 0.000 1.132 15 F HN 0.579 nan 8.300 nan 0.000 0.570 16 S N 3.137 118.985 115.700 0.247 0.000 2.645 16 S HA 0.339 4.809 4.470 -0.000 0.000 0.266 16 S C -1.843 172.872 174.600 0.191 0.000 1.258 16 S CA -1.151 57.199 58.200 0.249 0.000 0.990 16 S CB 1.218 64.675 63.200 0.428 0.000 0.967 16 S HN 0.391 nan 8.310 nan 0.000 0.556 17 P HA -0.070 nan 4.420 nan 0.000 0.218 17 P C 0.137 177.482 177.300 0.074 0.000 1.146 17 P CA 1.231 64.385 63.100 0.091 0.000 0.820 17 P CB -0.082 31.663 31.700 0.076 0.000 0.778 18 D N -2.105 118.356 120.400 0.101 0.000 2.325 18 D HA 0.200 4.840 4.640 -0.000 0.000 0.225 18 D C 1.315 177.643 176.300 0.045 0.000 1.096 18 D CA 0.596 54.635 54.000 0.066 0.000 0.844 18 D CB -0.602 40.245 40.800 0.079 0.000 0.925 18 D HN 0.081 nan 8.370 nan 0.000 0.513 19 G N 1.294 110.142 108.800 0.080 0.000 2.160 19 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.244 19 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.244 19 G C 0.248 175.265 174.900 0.194 0.000 1.022 19 G CA -0.246 44.931 45.100 0.128 0.000 0.741 19 G HN 0.301 nan 8.290 nan 0.000 0.508 20 R N -0.955 119.568 120.500 0.038 0.000 2.536 20 R HA 0.699 5.039 4.340 -0.000 0.000 0.279 20 R C 0.239 176.354 176.300 -0.308 0.000 1.001 20 R CA -0.750 55.197 56.100 -0.255 0.000 1.027 20 R CB 1.063 30.959 30.300 -0.674 0.000 1.096 20 R HN 0.182 nan 8.270 nan 0.000 0.502 21 L N 3.446 124.423 121.223 -0.411 0.000 2.335 21 L HA 0.274 4.614 4.340 -0.000 0.000 0.268 21 L C 0.203 176.825 176.870 -0.413 0.000 1.037 21 L CA -0.297 54.316 54.840 -0.378 0.000 0.895 21 L CB 0.566 42.419 42.059 -0.342 0.000 1.266 21 L HN 0.675 nan 8.230 nan 0.000 0.439 22 F N 0.231 119.998 119.950 -0.305 0.000 2.234 22 F HA -0.138 4.389 4.527 0.000 0.000 0.299 22 F C 2.449 177.754 175.800 -0.825 0.000 1.087 22 F CA 1.004 58.665 58.000 -0.565 0.000 1.340 22 F CB 0.001 38.665 39.000 -0.561 0.000 1.031 22 F HN 0.540 nan 8.300 nan 0.000 0.500 23 Q N 0.111 119.713 119.800 -0.330 0.000 2.124 23 Q HA -0.135 4.205 4.340 -0.000 0.000 0.202 23 Q C 2.543 178.480 176.000 -0.106 0.000 0.977 23 Q CA 1.290 56.976 55.803 -0.194 0.000 0.850 23 Q CB -0.651 28.040 28.738 -0.079 0.000 0.901 23 Q HN 0.304 nan 8.270 nan 0.000 0.429 24 V N 0.827 120.662 119.914 -0.131 0.000 2.379 24 V HA -0.200 3.920 4.120 -0.000 0.000 0.245 24 V C 2.073 178.146 176.094 -0.036 0.000 1.044 24 V CA 1.566 63.827 62.300 -0.065 0.000 1.036 24 V CB -0.458 31.313 31.823 -0.086 0.000 0.664 24 V HN 0.355 nan 8.190 nan 0.000 0.453 25 E N -0.607 119.533 120.200 -0.099 0.000 2.118 25 E HA -0.226 4.124 4.350 -0.000 0.000 0.195 25 E C 2.130 178.852 176.600 0.204 0.000 0.992 25 E CA 1.790 58.193 56.400 0.005 0.000 0.804 25 E CB -0.257 29.415 29.700 -0.047 0.000 0.741 25 E HN 0.754 nan 8.360 nan 0.000 0.458 26 Y N 0.160 120.511 120.300 0.084 0.000 2.263 26 Y HA -0.111 4.439 4.550 -0.000 0.000 0.292 26 Y C 2.587 178.514 175.900 0.046 0.000 1.130 26 Y CA -0.069 58.073 58.100 0.070 0.000 1.179 26 Y CB -0.084 38.419 38.460 0.072 0.000 0.998 26 Y HN 0.087 nan 8.280 nan 0.000 0.532 27 A N 1.028 123.960 122.820 0.186 0.000 1.933 27 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 27 A C 2.141 179.783 177.584 0.098 0.000 1.175 27 A CA 1.354 53.462 52.037 0.117 0.000 0.628 27 A CB -0.558 18.492 19.000 0.084 0.000 0.814 27 A HN 0.390 nan 8.150 nan 0.000 0.444 28 R N -0.437 120.120 120.500 0.095 0.000 2.127 28 R HA -0.114 4.226 4.340 -0.000 0.000 0.238 28 R C 1.845 178.191 176.300 0.077 0.000 1.134 28 R CA 1.238 57.384 56.100 0.076 0.000 0.975 28 R CB -0.262 30.079 30.300 0.068 0.000 0.865 28 R HN 0.487 nan 8.270 nan 0.000 0.447 29 E N 0.742 121.003 120.200 0.103 0.000 2.110 29 E HA -0.147 4.203 4.350 -0.000 0.000 0.193 29 E C 1.988 178.617 176.600 0.049 0.000 0.988 29 E CA 1.285 57.729 56.400 0.075 0.000 0.804 29 E CB -0.207 29.538 29.700 0.075 0.000 0.745 29 E HN 0.343 nan 8.360 nan 0.000 0.458 30 A N 0.935 123.789 122.820 0.056 0.000 1.933 30 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 30 A C 2.589 180.191 177.584 0.030 0.000 1.175 30 A CA 1.367 53.428 52.037 0.039 0.000 0.628 30 A CB -0.572 18.456 19.000 0.047 0.000 0.814 30 A HN 0.146 nan 8.150 nan 0.000 0.444 31 V N 0.141 120.075 119.914 0.034 0.000 2.427 31 V HA -0.234 3.886 4.120 -0.000 0.000 0.248 31 V C 2.201 178.302 176.094 0.012 0.000 1.051 31 V CA 2.171 64.484 62.300 0.021 0.000 1.048 31 V CB -0.634 31.204 31.823 0.025 0.000 0.666 31 V HN 0.550 nan 8.190 nan 0.000 0.456 32 K N -0.012 120.399 120.400 0.017 0.000 2.442 32 K HA -0.111 4.209 4.320 -0.000 0.000 0.198 32 K C 1.782 178.385 176.600 0.004 0.000 1.042 32 K CA 0.806 57.099 56.287 0.011 0.000 0.958 32 K CB -0.097 32.414 32.500 0.018 0.000 0.766 32 K HN 0.431 nan 8.250 nan 0.000 0.474 33 K N 0.246 120.649 120.400 0.004 0.000 2.393 33 K HA 0.054 4.374 4.320 -0.000 0.000 0.193 33 K C 0.905 177.501 176.600 -0.006 0.000 1.026 33 K CA -0.120 56.167 56.287 -0.001 0.000 1.064 33 K CB 0.819 33.319 32.500 0.001 0.000 0.833 33 K HN 0.098 nan 8.250 nan 0.000 0.521 34 G N 0.174 108.970 108.800 -0.008 0.000 2.528 34 G HA2 0.159 4.119 3.960 -0.000 0.000 0.289 34 G HA3 0.159 4.119 3.960 -0.000 0.000 0.289 34 G C -0.294 174.593 174.900 -0.021 0.000 1.192 34 G CA -0.529 44.562 45.100 -0.015 0.000 0.921 34 G HN -0.004 nan 8.290 nan 0.000 0.512 35 S N -1.200 114.484 115.700 -0.026 0.000 2.580 35 S HA 0.313 4.783 4.470 -0.000 0.000 0.266 35 S C 0.647 175.223 174.600 -0.040 0.000 1.354 35 S CA -0.013 58.168 58.200 -0.032 0.000 1.008 35 S CB 0.459 63.638 63.200 -0.034 0.000 0.898 35 S HN 0.609 nan 8.310 nan 0.000 0.555 36 T N 2.362 116.889 114.554 -0.045 0.000 2.806 36 T HA 0.647 4.997 4.350 -0.000 0.000 0.290 36 T C -0.172 174.489 174.700 -0.064 0.000 0.966 36 T CA -0.440 61.629 62.100 -0.052 0.000 1.060 36 T CB 1.212 70.049 68.868 -0.052 0.000 0.927 36 T HN 0.687 nan 8.240 nan 0.000 0.485 37 A N 2.794 125.572 122.820 -0.071 0.000 2.515 37 A HA 0.913 5.233 4.320 -0.000 0.000 0.296 37 A C -1.292 176.240 177.584 -0.087 0.000 1.094 37 A CA -0.957 51.032 52.037 -0.080 0.000 0.718 37 A CB 1.239 20.189 19.000 -0.084 0.000 1.307 37 A HN 0.877 nan 8.150 nan 0.000 0.408 38 L N -1.435 119.736 121.223 -0.087 0.000 2.469 38 L HA 1.054 5.394 4.340 -0.000 0.000 0.256 38 L C -0.176 176.652 176.870 -0.069 0.000 1.006 38 L CA -0.236 54.551 54.840 -0.088 0.000 0.832 38 L CB 1.755 43.764 42.059 -0.082 0.000 1.421 38 L HN 1.208 nan 8.230 nan 0.000 0.410 39 G N 1.263 110.024 108.800 -0.064 0.000 2.660 39 G HA2 0.771 4.731 3.960 -0.000 0.000 0.294 39 G HA3 0.771 4.731 3.960 -0.000 0.000 0.294 39 G C -1.488 173.402 174.900 -0.017 0.000 1.369 39 G CA -0.542 44.547 45.100 -0.018 0.000 0.912 39 G HN 1.195 nan 8.290 nan 0.000 0.479 40 M N 0.215 119.847 119.600 0.054 0.000 2.414 40 M HA 0.595 5.075 4.480 -0.000 0.000 0.287 40 M C -1.769 174.641 176.300 0.182 0.000 1.181 40 M CA -0.867 54.480 55.300 0.078 0.000 0.933 40 M CB 2.240 34.933 32.600 0.155 0.000 1.732 40 M HN 0.328 nan 8.290 nan 0.000 0.486 41 K N 2.674 123.159 120.400 0.143 0.000 2.154 41 K HA 0.713 5.033 4.320 -0.000 0.000 0.264 41 K C -1.005 175.768 176.600 0.288 0.000 1.008 41 K CA -0.047 56.297 56.287 0.096 0.000 0.937 41 K CB 0.869 33.393 32.500 0.040 0.000 1.002 41 K HN 0.551 nan 8.250 nan 0.000 0.469 42 F N -1.287 118.730 119.950 0.112 0.000 2.824 42 F HA 0.625 5.152 4.527 -0.000 0.000 0.330 42 F C -0.915 174.915 175.800 0.050 0.000 1.175 42 F CA -1.752 56.298 58.000 0.082 0.000 0.974 42 F CB 0.312 39.352 39.000 0.067 0.000 1.430 42 F HN 0.399 nan 8.300 nan 0.000 0.507 43 A N 1.435 124.468 122.820 0.355 0.000 2.524 43 A HA 0.196 4.516 4.320 -0.000 0.000 0.271 43 A C 0.296 177.928 177.584 0.080 0.000 1.097 43 A CA 0.669 52.814 52.037 0.180 0.000 0.791 43 A CB -2.069 17.044 19.000 0.188 0.000 1.028 43 A HN 0.958 nan 8.150 nan 0.000 0.518 44 N N 0.107 118.778 118.700 -0.048 0.000 2.714 44 N HA -0.188 4.552 4.740 -0.000 0.000 0.250 44 N C 0.283 175.632 175.510 -0.268 0.000 1.117 44 N CA 1.118 54.106 53.050 -0.103 0.000 0.719 44 N CB -0.969 37.509 38.487 -0.015 0.000 1.081 44 N HN 1.246 nan 8.380 nan 0.000 0.557 45 G N -1.632 106.790 108.800 -0.631 0.000 2.608 45 G HA2 0.695 4.655 3.960 -0.000 0.000 0.291 45 G HA3 0.695 4.655 3.960 -0.000 0.000 0.291 45 G C -1.782 172.377 174.900 -1.236 0.000 1.425 45 G CA -0.190 44.227 45.100 -1.139 0.000 0.787 45 G HN 0.312 nan 8.290 nan 0.000 0.484 46 V N -0.171 119.244 119.914 -0.831 0.000 3.012 46 V HA 0.813 4.933 4.120 -0.000 0.000 0.307 46 V C -1.433 174.727 176.094 0.111 0.000 1.166 46 V CA -0.612 61.514 62.300 -0.290 0.000 0.974 46 V CB 1.946 33.706 31.823 -0.106 0.000 1.040 46 V HN 1.390 nan 8.190 nan 0.000 0.428 47 L N 4.307 125.701 121.223 0.284 0.000 2.327 47 L HA 0.872 5.212 4.340 -0.000 0.000 0.258 47 L C -1.483 175.473 176.870 0.142 0.000 1.024 47 L CA -0.668 54.331 54.840 0.264 0.000 0.825 47 L CB 2.037 44.238 42.059 0.236 0.000 1.386 47 L HN 0.541 nan 8.230 nan 0.000 0.417 48 L N 1.769 123.042 121.223 0.083 0.000 2.370 48 L HA 0.689 5.029 4.340 -0.000 0.000 0.266 48 L C -0.997 175.826 176.870 -0.078 0.000 1.002 48 L CA -0.558 54.285 54.840 0.005 0.000 0.818 48 L CB 2.359 44.421 42.059 0.006 0.000 1.325 48 L HN 0.597 nan 8.230 nan 0.000 0.418 49 I N 1.081 121.594 120.570 -0.095 0.000 2.569 49 I HA 0.347 4.517 4.170 -0.000 0.000 0.290 49 I C -0.623 175.432 176.117 -0.102 0.000 1.088 49 I CA -0.309 60.914 61.300 -0.128 0.000 1.047 49 I CB 2.298 40.207 38.000 -0.152 0.000 1.237 49 I HN 0.448 nan 8.210 nan 0.000 0.421 50 S N 3.749 119.392 115.700 -0.096 0.000 2.502 50 S HA 0.386 4.856 4.470 -0.000 0.000 0.304 50 S C -0.861 173.697 174.600 -0.071 0.000 1.097 50 S CA -0.561 57.591 58.200 -0.081 0.000 1.045 50 S CB 1.481 64.635 63.200 -0.076 0.000 1.019 50 S HN 0.608 nan 8.310 nan 0.000 0.481 51 D N 2.032 122.393 120.400 -0.065 0.000 2.383 51 D HA 0.536 5.176 4.640 -0.000 0.000 0.248 51 D C -0.519 175.754 176.300 -0.044 0.000 1.170 51 D CA -0.010 53.958 54.000 -0.053 0.000 0.977 51 D CB 0.909 41.678 40.800 -0.051 0.000 1.120 51 D HN 0.491 nan 8.370 nan 0.000 0.481 52 K N 0.449 120.828 120.400 -0.035 0.000 2.561 52 K HA 0.226 4.546 4.320 -0.000 0.000 0.254 52 K C -1.297 175.290 176.600 -0.023 0.000 0.942 52 K CA -0.714 55.555 56.287 -0.029 0.000 0.818 52 K CB 1.073 33.556 32.500 -0.028 0.000 1.306 52 K HN 0.020 nan 8.250 nan 0.000 0.435 53 K N 3.299 123.687 120.400 -0.021 0.000 2.183 53 K HA 0.137 4.457 4.320 -0.000 0.000 0.272 53 K C -0.164 176.428 176.600 -0.014 0.000 1.113 53 K CA -0.401 55.876 56.287 -0.016 0.000 0.949 53 K CB 0.437 32.928 32.500 -0.015 0.000 1.365 53 K HN 0.509 nan 8.250 nan 0.000 0.420 54 V N 2.172 122.079 119.914 -0.012 0.000 2.470 54 V HA 0.179 4.299 4.120 -0.000 0.000 0.276 54 V C 1.261 177.350 176.094 -0.008 0.000 1.040 54 V CA -0.442 61.852 62.300 -0.009 0.000 1.008 54 V CB 0.805 32.623 31.823 -0.008 0.000 0.990 54 V HN 0.543 nan 8.190 nan 0.000 0.477 55 R N 2.969 123.464 120.500 -0.007 0.000 2.060 55 R HA 0.132 4.472 4.340 -0.000 0.000 0.206 55 R C 1.332 177.629 176.300 -0.005 0.000 1.226 55 R CA 0.856 56.953 56.100 -0.006 0.000 1.002 55 R CB -0.604 29.692 30.300 -0.006 0.000 0.791 55 R HN 0.741 nan 8.270 nan 0.000 0.489 56 S N 0.425 116.123 115.700 -0.004 0.000 2.566 56 S HA -0.038 4.432 4.470 -0.000 0.000 0.280 56 S C 1.333 175.931 174.600 -0.003 0.000 1.343 56 S CA -0.040 58.158 58.200 -0.003 0.000 1.036 56 S CB 0.643 63.841 63.200 -0.003 0.000 0.866 56 S HN 0.375 nan 8.310 nan 0.000 0.526 57 R N 2.671 123.170 120.500 -0.002 0.000 2.275 57 R HA 0.162 4.502 4.340 -0.000 0.000 0.199 57 R C 1.327 177.626 176.300 -0.001 0.000 0.989 57 R CA 0.764 56.864 56.100 -0.001 0.000 1.016 57 R CB -0.348 29.952 30.300 -0.001 0.000 0.918 57 R HN 0.559 nan 8.270 nan 0.000 0.473 58 L N 0.595 121.817 121.223 -0.002 0.000 2.478 58 L HA 0.118 4.458 4.340 -0.000 0.000 0.223 58 L C 0.483 177.352 176.870 -0.002 0.000 1.140 58 L CA -0.034 54.805 54.840 -0.001 0.000 0.842 58 L CB -0.252 41.806 42.059 -0.001 0.000 0.953 58 L HN 0.121 nan 8.230 nan 0.000 0.452 59 I N 0.049 120.618 120.570 -0.002 0.000 2.696 59 I HA -0.015 4.155 4.170 -0.000 0.000 0.284 59 I C 0.876 176.991 176.117 -0.002 0.000 1.129 59 I CA 0.225 61.523 61.300 -0.003 0.000 1.410 59 I CB 0.413 38.411 38.000 -0.004 0.000 1.399 59 I HN -0.040 nan 8.210 nan 0.000 0.579 60 E N 5.050 125.249 120.200 -0.002 0.000 2.223 60 E HA 0.123 4.473 4.350 -0.000 0.000 0.282 60 E C -0.593 176.006 176.600 -0.002 0.000 1.046 60 E CA -0.383 56.016 56.400 -0.002 0.000 0.857 60 E CB 0.913 30.612 29.700 -0.002 0.000 1.055 60 E HN 0.344 nan 8.360 nan 0.000 0.409 61 Q N 2.087 121.887 119.800 -0.001 0.000 2.261 61 Q HA 0.180 4.520 4.340 -0.000 0.000 0.252 61 Q C 0.246 176.246 176.000 0.000 0.000 0.915 61 Q CA 0.214 56.017 55.803 -0.001 0.000 0.915 61 Q CB 0.613 29.352 28.738 0.001 0.000 1.204 61 Q HN 0.560 nan 8.270 nan 0.000 0.421 62 N N -0.223 118.477 118.700 -0.001 0.000 2.978 62 N HA -0.170 4.570 4.740 -0.000 0.000 0.166 62 N C 0.228 175.736 175.510 -0.003 0.000 1.243 62 N CA 1.274 54.324 53.050 -0.000 0.000 1.167 62 N CB -1.489 36.999 38.487 0.003 0.000 1.000 62 N HN 0.378 nan 8.380 nan 0.000 0.585 63 S N -0.481 115.216 115.700 -0.005 0.000 2.535 63 S HA 0.323 4.793 4.470 -0.000 0.000 0.214 63 S C 0.382 174.975 174.600 -0.011 0.000 0.980 63 S CA -0.373 57.823 58.200 -0.007 0.000 0.907 63 S CB -0.067 63.129 63.200 -0.006 0.000 0.790 63 S HN 0.312 nan 8.310 nan 0.000 0.510 64 I N 4.550 125.114 120.570 -0.011 0.000 3.022 64 I HA -0.046 4.124 4.170 -0.000 0.000 0.290 64 I C 0.706 176.809 176.117 -0.022 0.000 1.212 64 I CA 0.139 61.430 61.300 -0.016 0.000 1.377 64 I CB -0.053 37.938 38.000 -0.014 0.000 1.417 64 I HN 0.424 nan 8.210 nan 0.000 0.540 65 E N 6.547 126.733 120.200 -0.024 0.000 2.773 65 E HA 0.040 4.390 4.350 -0.000 0.000 0.302 65 E C -0.183 176.391 176.600 -0.043 0.000 1.574 65 E CA -0.276 56.105 56.400 -0.031 0.000 1.775 65 E CB -0.085 29.600 29.700 -0.025 0.000 1.413 65 E HN 0.285 nan 8.360 nan 0.000 0.471 66 K N 1.252 121.623 120.400 -0.049 0.000 2.397 66 K HA 0.379 4.699 4.320 -0.000 0.000 0.253 66 K C -0.577 175.977 176.600 -0.076 0.000 0.932 66 K CA -0.832 55.418 56.287 -0.062 0.000 0.795 66 K CB 0.779 33.247 32.500 -0.054 0.000 1.159 66 K HN 0.339 nan 8.250 nan 0.000 0.424 67 I N 4.236 124.746 120.570 -0.100 0.000 7.450 67 I HA -0.265 3.905 4.170 -0.000 0.000 0.126 67 I C -0.902 175.138 176.117 -0.129 0.000 1.839 67 I CA 0.422 61.647 61.300 -0.125 0.000 2.040 67 I CB -0.603 37.329 38.000 -0.113 0.000 3.653 67 I HN 0.624 nan 8.210 nan 0.000 0.170 68 Q N 6.095 125.810 119.800 -0.143 0.000 2.307 68 Q HA 0.580 4.920 4.340 -0.000 0.000 0.262 68 Q C -0.143 175.764 176.000 -0.154 0.000 0.961 68 Q CA -0.911 54.819 55.803 -0.122 0.000 0.882 68 Q CB 2.564 31.244 28.738 -0.096 0.000 1.264 68 Q HN 0.506 nan 8.270 nan 0.000 0.446 69 L N 3.258 124.388 121.223 -0.154 0.000 2.455 69 L HA 0.009 4.349 4.340 -0.000 0.000 0.272 69 L C 1.309 178.139 176.870 -0.068 0.000 1.174 69 L CA -0.202 54.541 54.840 -0.162 0.000 0.869 69 L CB 0.282 42.257 42.059 -0.140 0.000 1.130 69 L HN 0.571 nan 8.230 nan 0.000 0.474 70 I N 0.855 121.412 120.570 -0.021 0.000 2.556 70 I HA 0.025 4.195 4.170 -0.000 0.000 0.251 70 I C 0.752 176.893 176.117 0.041 0.000 1.105 70 I CA 1.010 62.337 61.300 0.045 0.000 1.436 70 I CB -0.818 37.264 38.000 0.135 0.000 1.139 70 I HN 0.728 nan 8.210 nan 0.000 0.438 71 D N -1.213 119.221 120.400 0.057 0.000 3.009 71 D HA 0.079 4.719 4.640 -0.000 0.000 0.318 71 D C 0.263 176.575 176.300 0.019 0.000 1.273 71 D CA -0.389 53.641 54.000 0.051 0.000 1.001 71 D CB 0.275 41.135 40.800 0.101 0.000 1.411 71 D HN -0.286 nan 8.370 nan 0.000 0.577 72 D N -1.573 118.781 120.400 -0.077 0.000 2.310 72 D HA -0.024 4.616 4.640 -0.000 0.000 0.212 72 D C 0.373 176.495 176.300 -0.298 0.000 0.965 72 D CA 1.076 54.903 54.000 -0.289 0.000 0.879 72 D CB -0.003 40.424 40.800 -0.621 0.000 0.921 72 D HN 0.379 nan 8.370 nan 0.000 0.510 73 Y N -0.966 119.474 120.300 0.234 0.000 2.527 73 Y HA 0.276 4.826 4.550 -0.000 0.000 0.247 73 Y C -0.007 176.112 175.900 0.364 0.000 1.138 73 Y CA -0.340 57.906 58.100 0.242 0.000 1.228 73 Y CB 1.274 39.803 38.460 0.115 0.000 1.252 73 Y HN -0.325 nan 8.280 nan 0.000 0.531 74 V N 0.319 120.519 119.914 0.476 0.000 2.777 74 V HA 0.859 4.979 4.120 -0.000 0.000 0.306 74 V C -0.585 175.573 176.094 0.107 0.000 1.112 74 V CA -1.123 61.407 62.300 0.382 0.000 0.917 74 V CB 1.458 33.447 31.823 0.277 0.000 1.018 74 V HN 0.076 nan 8.190 nan 0.000 0.426 75 A N 2.989 125.815 122.820 0.009 0.000 2.527 75 A HA 1.082 5.402 4.320 -0.000 0.000 0.293 75 A C -0.655 176.866 177.584 -0.105 0.000 1.117 75 A CA -0.220 51.667 52.037 -0.251 0.000 0.723 75 A CB 2.146 20.683 19.000 -0.771 0.000 1.313 75 A HN 1.851 nan 8.150 nan 0.000 0.411 76 A N -0.088 122.605 122.820 -0.213 0.000 2.498 76 A HA 0.811 5.131 4.320 -0.000 0.000 0.298 76 A C -0.602 176.815 177.584 -0.279 0.000 1.075 76 A CA -0.150 51.664 52.037 -0.373 0.000 0.714 76 A CB 1.332 19.925 19.000 -0.679 0.000 1.299 76 A HN 2.127 nan 8.150 nan 0.000 0.407 77 V N -0.796 118.957 119.914 -0.268 0.000 2.960 77 V HA 0.971 5.091 4.120 -0.000 0.000 0.315 77 V C -0.021 175.951 176.094 -0.202 0.000 1.087 77 V CA -0.136 62.050 62.300 -0.191 0.000 0.982 77 V CB 1.336 33.078 31.823 -0.135 0.000 1.039 77 V HN 1.437 nan 8.190 nan 0.000 0.437 78 T N -1.029 113.437 114.554 -0.147 0.000 2.883 78 T HA 0.817 5.167 4.350 -0.000 0.000 0.296 78 T C -0.521 174.131 174.700 -0.080 0.000 1.117 78 T CA -0.465 61.562 62.100 -0.123 0.000 1.006 78 T CB 1.816 70.613 68.868 -0.118 0.000 1.191 78 T HN 1.348 nan 8.240 nan 0.000 0.508 79 S N -0.485 115.179 115.700 -0.059 0.000 2.541 79 S HA 0.848 5.318 4.470 -0.000 0.000 0.271 79 S C 0.110 174.699 174.600 -0.019 0.000 1.133 79 S CA 0.692 58.870 58.200 -0.038 0.000 0.876 79 S CB 0.919 64.097 63.200 -0.038 0.000 1.105 79 S HN 2.303 nan 8.310 nan 0.000 0.470 80 G N 2.391 111.186 108.800 -0.009 0.000 2.341 80 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.196 80 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.196 80 G C -1.374 173.531 174.900 0.008 0.000 1.231 80 G CA -0.540 44.564 45.100 0.006 0.000 1.155 80 G HN 1.020 nan 8.290 nan 0.000 0.529 81 L N 1.847 123.082 121.223 0.021 0.000 2.477 81 L HA 0.249 4.589 4.340 -0.000 0.000 0.272 81 L C 2.283 179.164 176.870 0.019 0.000 1.157 81 L CA 0.103 54.956 54.840 0.022 0.000 0.889 81 L CB 1.015 43.095 42.059 0.034 0.000 1.158 81 L HN 0.827 nan 8.230 nan 0.000 0.473 82 V N 0.934 120.853 119.914 0.009 0.000 2.548 82 V HA -0.144 3.975 4.120 -0.000 0.000 0.249 82 V C 2.188 178.287 176.094 0.009 0.000 1.055 82 V CA 1.486 63.787 62.300 0.001 0.000 1.065 82 V CB -0.699 31.121 31.823 -0.005 0.000 0.681 82 V HN 0.874 nan 8.190 nan 0.000 0.462 83 A N 0.804 123.635 122.820 0.018 0.000 1.873 83 A HA -0.168 4.152 4.320 -0.000 0.000 0.215 83 A C 1.890 179.503 177.584 0.048 0.000 1.186 83 A CA 1.879 53.932 52.037 0.027 0.000 0.616 83 A CB -0.896 18.119 19.000 0.024 0.000 0.823 83 A HN 0.518 nan 8.150 nan 0.000 0.442 84 D N 0.277 120.718 120.400 0.068 0.000 2.116 84 D HA -0.126 4.514 4.640 -0.000 0.000 0.193 84 D C 2.205 178.558 176.300 0.089 0.000 0.998 84 D CA 1.773 55.856 54.000 0.138 0.000 0.836 84 D CB -0.431 40.471 40.800 0.170 0.000 0.951 84 D HN 0.420 nan 8.370 nan 0.000 0.449 85 A N 0.572 123.413 122.820 0.034 0.000 1.908 85 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 85 A C 2.166 179.738 177.584 -0.020 0.000 1.181 85 A CA 1.841 53.868 52.037 -0.016 0.000 0.627 85 A CB -0.559 18.424 19.000 -0.028 0.000 0.818 85 A HN 0.173 nan 8.150 nan 0.000 0.445 86 R N -0.358 120.142 120.500 0.000 0.000 2.081 86 R HA -0.092 4.248 4.340 -0.000 0.000 0.235 86 R C 1.850 178.163 176.300 0.021 0.000 1.131 86 R CA 1.736 57.838 56.100 0.004 0.000 0.960 86 R CB -0.416 29.889 30.300 0.009 0.000 0.856 86 R HN 0.293 nan 8.270 nan 0.000 0.436 87 V N 1.304 121.241 119.914 0.038 0.000 2.490 87 V HA -0.228 3.892 4.120 -0.000 0.000 0.250 87 V C 2.242 178.357 176.094 0.035 0.000 1.061 87 V CA 1.547 63.883 62.300 0.060 0.000 1.064 87 V CB -0.273 31.616 31.823 0.110 0.000 0.670 87 V HN 0.360 nan 8.190 nan 0.000 0.461 88 L N -1.105 120.089 121.223 -0.049 0.000 2.270 88 L HA -0.023 4.317 4.340 -0.000 0.000 0.210 88 L C 2.306 179.216 176.870 0.066 0.000 1.104 88 L CA 0.497 55.280 54.840 -0.094 0.000 0.804 88 L CB -0.223 41.677 42.059 -0.266 0.000 0.937 88 L HN 0.172 nan 8.230 nan 0.000 0.450 89 V N -0.235 119.699 119.914 0.033 0.000 2.453 89 V HA -0.220 3.900 4.120 -0.000 0.000 0.247 89 V C 1.996 178.130 176.094 0.067 0.000 1.048 89 V CA 1.581 63.908 62.300 0.046 0.000 1.049 89 V CB -0.392 31.423 31.823 -0.014 0.000 0.672 89 V HN 0.421 nan 8.190 nan 0.000 0.457 90 D N -0.174 120.264 120.400 0.064 0.000 2.097 90 D HA -0.199 4.441 4.640 -0.000 0.000 0.195 90 D C 1.916 178.258 176.300 0.070 0.000 0.989 90 D CA 1.334 55.367 54.000 0.057 0.000 0.827 90 D CB -0.416 40.419 40.800 0.058 0.000 0.966 90 D HN 0.439 nan 8.370 nan 0.000 0.456 91 F N 1.981 121.921 119.950 -0.016 0.000 2.091 91 F HA -0.260 4.267 4.527 0.000 0.000 0.299 91 F C 2.289 178.086 175.800 -0.006 0.000 1.103 91 F CA 1.963 59.951 58.000 -0.020 0.000 1.228 91 F CB -0.236 38.731 39.000 -0.055 0.000 0.984 91 F HN -0.045 nan 8.300 nan 0.000 0.477 92 A N 0.491 123.392 122.820 0.134 0.000 1.902 92 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 92 A C 2.308 179.870 177.584 -0.036 0.000 1.181 92 A CA 1.801 53.880 52.037 0.069 0.000 0.623 92 A CB -0.767 18.404 19.000 0.285 0.000 0.818 92 A HN 0.484 nan 8.150 nan 0.000 0.443 93 R N -0.648 119.845 120.500 -0.011 0.000 2.080 93 R HA -0.097 4.243 4.340 -0.000 0.000 0.236 93 R C 2.043 178.296 176.300 -0.078 0.000 1.137 93 R CA 1.803 57.888 56.100 -0.026 0.000 0.943 93 R CB -0.524 29.771 30.300 -0.009 0.000 0.846 93 R HN 0.579 nan 8.270 nan 0.000 0.431 94 I N -0.062 120.430 120.570 -0.130 0.000 2.252 94 I HA -0.276 3.894 4.170 -0.000 0.000 0.245 94 I C 2.663 178.644 176.117 -0.227 0.000 1.102 94 I CA 1.143 62.347 61.300 -0.160 0.000 1.385 94 I CB -0.309 37.594 38.000 -0.162 0.000 1.064 94 I HN 0.175 nan 8.210 nan 0.000 0.414 95 S N 0.593 116.060 115.700 -0.389 0.000 2.368 95 S HA -0.210 4.260 4.470 -0.000 0.000 0.225 95 S C 2.241 176.733 174.600 -0.181 0.000 1.030 95 S CA 1.478 59.449 58.200 -0.381 0.000 0.999 95 S CB -0.257 62.568 63.200 -0.624 0.000 0.844 95 S HN 0.462 nan 8.310 nan 0.000 0.459 96 A N 1.366 124.110 122.820 -0.128 0.000 1.883 96 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 96 A C 2.234 179.800 177.584 -0.030 0.000 1.186 96 A CA 1.707 53.713 52.037 -0.051 0.000 0.624 96 A CB -0.844 18.151 19.000 -0.008 0.000 0.822 96 A HN 0.578 nan 8.150 nan 0.000 0.444 97 Q N -0.170 119.605 119.800 -0.042 0.000 2.135 97 Q HA -0.228 4.112 4.340 -0.000 0.000 0.204 97 Q C 2.172 178.149 176.000 -0.039 0.000 0.981 97 Q CA 1.923 57.709 55.803 -0.029 0.000 0.856 97 Q CB -0.539 28.179 28.738 -0.033 0.000 0.902 97 Q HN 0.860 nan 8.270 nan 0.000 0.425 98 Q N 0.311 120.072 119.800 -0.066 0.000 2.084 98 Q HA -0.176 4.164 4.340 -0.000 0.000 0.202 98 Q C 2.026 177.993 176.000 -0.054 0.000 0.978 98 Q CA 1.270 57.031 55.803 -0.070 0.000 0.844 98 Q CB -0.135 28.548 28.738 -0.091 0.000 0.898 98 Q HN 0.471 nan 8.270 nan 0.000 0.426 99 E N 1.417 121.609 120.200 -0.013 0.000 2.077 99 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 99 E C 1.721 178.379 176.600 0.096 0.000 0.989 99 E CA 1.028 57.477 56.400 0.081 0.000 0.800 99 E CB 0.180 29.947 29.700 0.112 0.000 0.746 99 E HN 0.196 nan 8.360 nan 0.000 0.452 100 K N -0.105 120.327 120.400 0.052 0.000 2.057 100 K HA -0.119 4.201 4.320 -0.000 0.000 0.207 100 K C 2.120 178.733 176.600 0.021 0.000 1.049 100 K CA 1.356 57.675 56.287 0.054 0.000 0.931 100 K CB 0.026 32.554 32.500 0.047 0.000 0.714 100 K HN 0.056 nan 8.250 nan 0.000 0.440 101 V N 1.068 120.971 119.914 -0.018 0.000 2.358 101 V HA -0.216 3.904 4.120 -0.000 0.000 0.246 101 V C 2.098 178.132 176.094 -0.099 0.000 1.047 101 V CA 1.986 64.259 62.300 -0.046 0.000 1.035 101 V CB -0.528 31.264 31.823 -0.052 0.000 0.658 101 V HN 0.385 nan 8.190 nan 0.000 0.452 102 T N -0.626 113.817 114.554 -0.185 0.000 2.708 102 T HA -0.179 4.171 4.350 -0.000 0.000 0.266 102 T C 1.548 175.981 174.700 -0.444 0.000 1.037 102 T CA 2.036 63.889 62.100 -0.413 0.000 1.146 102 T CB -0.279 68.166 68.868 -0.704 0.000 0.865 102 T HN 0.559 nan 8.240 nan 0.000 0.435 103 Y N -0.341 119.949 120.300 -0.017 0.000 2.445 103 Y HA 0.452 5.002 4.550 -0.000 0.000 0.247 103 Y C 1.977 177.869 175.900 -0.014 0.000 1.129 103 Y CA -0.212 57.878 58.100 -0.016 0.000 1.251 103 Y CB 0.238 38.686 38.460 -0.020 0.000 1.176 103 Y HN 0.325 nan 8.280 nan 0.000 0.522 104 G N 0.447 109.307 108.800 0.101 0.000 2.253 104 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.251 104 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.251 104 G C 0.393 175.333 174.900 0.067 0.000 0.998 104 G CA 0.490 45.629 45.100 0.065 0.000 0.621 104 G HN 0.702 nan 8.290 nan 0.000 0.524 105 S N -1.727 114.029 115.700 0.094 0.000 2.703 105 S HA 0.708 5.178 4.470 -0.000 0.000 0.273 105 S C -1.229 173.408 174.600 0.062 0.000 1.178 105 S CA -0.403 57.831 58.200 0.058 0.000 0.838 105 S CB 1.863 65.068 63.200 0.009 0.000 1.178 105 S HN 1.102 nan 8.310 nan 0.000 0.494 106 L N 2.252 123.486 121.223 0.019 0.000 2.318 106 L HA 0.555 4.895 4.340 -0.000 0.000 0.277 106 L C 0.200 177.043 176.870 -0.045 0.000 1.008 106 L CA -0.508 54.332 54.840 -0.001 0.000 0.846 106 L CB 1.343 43.415 42.059 0.023 0.000 1.220 106 L HN 0.738 nan 8.230 nan 0.000 0.423 107 V N 3.163 123.032 119.914 -0.075 0.000 2.535 107 V HA 0.058 4.178 4.120 -0.000 0.000 0.246 107 V C 0.544 176.597 176.094 -0.068 0.000 1.045 107 V CA 0.923 63.171 62.300 -0.086 0.000 1.058 107 V CB -0.223 31.528 31.823 -0.120 0.000 0.689 107 V HN 0.767 nan 8.190 nan 0.000 0.461 108 N N -0.440 118.219 118.700 -0.068 0.000 2.621 108 N HA 0.266 5.006 4.740 -0.000 0.000 0.271 108 N C 0.420 175.894 175.510 -0.060 0.000 1.181 108 N CA -0.227 52.796 53.050 -0.045 0.000 0.805 108 N CB 1.018 39.472 38.487 -0.056 0.000 1.351 108 N HN 0.138 nan 8.380 nan 0.000 0.539 109 I N 1.042 121.598 120.570 -0.022 0.000 2.358 109 I HA -0.318 3.852 4.170 -0.000 0.000 0.257 109 I C 2.074 178.042 176.117 -0.248 0.000 1.123 109 I CA 1.243 62.508 61.300 -0.059 0.000 1.393 109 I CB 0.106 38.156 38.000 0.082 0.000 1.073 109 I HN 0.639 nan 8.210 nan 0.000 0.437 110 E N 1.193 121.233 120.200 -0.267 0.000 2.204 110 E HA -0.239 4.111 4.350 -0.000 0.000 0.195 110 E C 1.679 178.028 176.600 -0.419 0.000 0.990 110 E CA 1.542 57.585 56.400 -0.594 0.000 0.821 110 E CB 0.032 29.554 29.700 -0.296 0.000 0.750 110 E HN 0.618 nan 8.360 nan 0.000 0.477 111 N N 0.242 118.792 118.700 -0.250 0.000 2.216 111 N HA -0.117 4.623 4.740 -0.000 0.000 0.183 111 N C 1.665 177.063 175.510 -0.188 0.000 1.017 111 N CA 0.650 53.592 53.050 -0.181 0.000 0.861 111 N CB -0.148 38.266 38.487 -0.121 0.000 0.986 111 N HN 0.085 nan 8.380 nan 0.000 0.428 112 L N 0.797 121.888 121.223 -0.219 0.000 2.013 112 L HA -0.118 4.222 4.340 -0.000 0.000 0.212 112 L C 1.741 178.390 176.870 -0.368 0.000 1.073 112 L CA 1.528 56.221 54.840 -0.246 0.000 0.753 112 L CB -0.547 41.360 42.059 -0.253 0.000 0.890 112 L HN 0.010 nan 8.230 nan 0.000 0.432 113 V N -0.521 119.060 119.914 -0.556 0.000 2.358 113 V HA -0.267 3.853 4.120 -0.000 0.000 0.246 113 V C 2.584 178.472 176.094 -0.344 0.000 1.047 113 V CA 1.922 63.816 62.300 -0.675 0.000 1.035 113 V CB -0.643 30.684 31.823 -0.827 0.000 0.658 113 V HN 0.450 nan 8.190 nan 0.000 0.452 114 K N -0.126 120.105 120.400 -0.281 0.000 2.063 114 K HA -0.168 4.152 4.320 -0.000 0.000 0.208 114 K C 2.385 178.943 176.600 -0.070 0.000 1.048 114 K CA 1.482 57.681 56.287 -0.147 0.000 0.928 114 K CB -0.222 32.200 32.500 -0.130 0.000 0.713 114 K HN 0.418 nan 8.250 nan 0.000 0.442 115 R N 0.308 120.782 120.500 -0.044 0.000 2.075 115 R HA -0.085 4.255 4.340 -0.000 0.000 0.232 115 R C 2.308 178.694 176.300 0.144 0.000 1.126 115 R CA 1.183 57.333 56.100 0.083 0.000 0.963 115 R CB -0.443 29.930 30.300 0.122 0.000 0.858 115 R HN 0.013 nan 8.270 nan 0.000 0.435 116 V N 1.226 121.207 119.914 0.111 0.000 2.295 116 V HA -0.248 3.872 4.120 -0.000 0.000 0.246 116 V C 2.494 178.529 176.094 -0.099 0.000 1.049 116 V CA 2.046 64.373 62.300 0.045 0.000 1.024 116 V CB -0.751 31.121 31.823 0.081 0.000 0.648 116 V HN 0.402 nan 8.190 nan 0.000 0.447 117 A N -0.242 122.543 122.820 -0.057 0.000 1.933 117 A HA -0.236 4.084 4.320 -0.000 0.000 0.218 117 A C 1.965 179.533 177.584 -0.027 0.000 1.175 117 A CA 1.916 53.931 52.037 -0.036 0.000 0.628 117 A CB -0.593 18.394 19.000 -0.022 0.000 0.814 117 A HN 0.537 nan 8.150 nan 0.000 0.444 118 D N -0.935 119.452 120.400 -0.022 0.000 2.178 118 D HA -0.141 4.499 4.640 -0.000 0.000 0.201 118 D C 2.047 178.350 176.300 0.005 0.000 0.980 118 D CA 1.653 55.659 54.000 0.011 0.000 0.842 118 D CB -0.261 40.556 40.800 0.028 0.000 0.948 118 D HN 0.606 nan 8.370 nan 0.000 0.472 119 Q N 0.008 119.745 119.800 -0.105 0.000 2.119 119 Q HA -0.027 4.313 4.340 -0.000 0.000 0.201 119 Q C 1.973 177.956 176.000 -0.027 0.000 0.972 119 Q CA 1.181 56.874 55.803 -0.183 0.000 0.847 119 Q CB -0.100 28.215 28.738 -0.704 0.000 0.903 119 Q HN 0.254 nan 8.270 nan 0.000 0.433 120 M N -0.460 119.097 119.600 -0.073 0.000 2.200 120 M HA -0.106 4.374 4.480 -0.000 0.000 0.265 120 M C 2.229 178.635 176.300 0.177 0.000 1.066 120 M CA 1.279 56.623 55.300 0.073 0.000 1.127 120 M CB -0.262 32.325 32.600 -0.022 0.000 1.379 120 M HN 0.241 nan 8.290 nan 0.000 0.420 121 Q N 1.220 121.092 119.800 0.119 0.000 2.096 121 Q HA -0.231 4.109 4.340 -0.000 0.000 0.204 121 Q C 1.743 177.853 176.000 0.183 0.000 0.982 121 Q CA 1.904 57.779 55.803 0.120 0.000 0.850 121 Q CB -0.229 28.559 28.738 0.083 0.000 0.901 121 Q HN 0.607 nan 8.270 nan 0.000 0.422 122 Q N -0.988 118.964 119.800 0.254 0.000 2.124 122 Q HA -0.163 4.177 4.340 -0.000 0.000 0.202 122 Q C 1.556 177.750 176.000 0.323 0.000 0.977 122 Q CA 1.282 57.284 55.803 0.332 0.000 0.850 122 Q CB -0.078 28.814 28.738 0.257 0.000 0.901 122 Q HN 0.445 nan 8.270 nan 0.000 0.429 123 Y N -0.189 120.180 120.300 0.117 0.000 2.632 123 Y HA -0.086 4.464 4.550 -0.000 0.000 0.301 123 Y C 2.235 178.148 175.900 0.022 0.000 1.172 123 Y CA 1.256 59.386 58.100 0.049 0.000 1.328 123 Y CB -0.124 38.315 38.460 -0.036 0.000 1.016 123 Y HN 0.180 nan 8.280 nan 0.000 0.529 124 T N -4.251 110.390 114.554 0.145 0.000 3.069 124 T HA 0.074 4.424 4.350 -0.000 0.000 0.252 124 T C 1.402 176.069 174.700 -0.056 0.000 1.053 124 T CA 0.312 62.426 62.100 0.023 0.000 0.964 124 T CB 0.298 69.168 68.868 0.004 0.000 1.005 124 T HN 0.376 nan 8.240 nan 0.000 0.532 125 Q N -0.751 119.031 119.800 -0.030 0.000 2.477 125 Q HA 0.309 4.649 4.340 -0.000 0.000 0.252 125 Q C -0.714 175.092 176.000 -0.324 0.000 0.869 125 Q CA -0.270 55.426 55.803 -0.179 0.000 0.969 125 Q CB 0.588 29.209 28.738 -0.196 0.000 1.144 125 Q HN 0.624 nan 8.270 nan 0.000 0.577 126 Y N 0.231 120.471 120.300 -0.099 0.000 2.308 126 Y HA 0.508 5.058 4.550 -0.000 0.000 0.329 126 Y C 0.855 176.675 175.900 -0.132 0.000 1.111 126 Y CA -0.294 57.735 58.100 -0.119 0.000 1.179 126 Y CB 1.311 39.675 38.460 -0.159 0.000 1.201 126 Y HN 0.091 nan 8.280 nan 0.000 0.483 127 G N 0.326 109.127 108.800 0.002 0.000 2.562 127 G HA2 0.419 4.379 3.960 -0.000 0.000 0.275 127 G HA3 0.419 4.379 3.960 -0.000 0.000 0.275 127 G C 0.728 175.612 174.900 -0.027 0.000 1.196 127 G CA -0.232 44.853 45.100 -0.026 0.000 0.908 127 G HN 1.235 nan 8.290 nan 0.000 0.524 128 G N -2.401 106.376 108.800 -0.037 0.000 2.141 128 G HA2 0.026 3.986 3.960 -0.000 0.000 0.242 128 G HA3 0.026 3.986 3.960 -0.000 0.000 0.242 128 G C -0.040 174.817 174.900 -0.071 0.000 0.982 128 G CA 0.461 45.534 45.100 -0.045 0.000 0.662 128 G HN 1.660 nan 8.290 nan 0.000 0.527 129 V N 0.307 120.172 119.914 -0.082 0.000 3.098 129 V HA 0.693 4.813 4.120 -0.000 0.000 0.294 129 V C -0.048 176.019 176.094 -0.046 0.000 1.351 129 V CA -0.563 61.676 62.300 -0.101 0.000 0.999 129 V CB 2.028 33.671 31.823 -0.300 0.000 1.104 129 V HN 0.841 nan 8.190 nan 0.000 0.438 130 R N 4.189 124.686 120.500 -0.006 0.000 2.598 130 R HA 0.755 5.095 4.340 -0.000 0.000 0.279 130 R C -2.778 173.537 176.300 0.025 0.000 0.984 130 R CA -1.818 54.286 56.100 0.006 0.000 0.999 130 R CB 0.942 31.242 30.300 -0.001 0.000 1.114 130 R HN 0.363 nan 8.270 nan 0.000 0.493 131 P HA -0.108 nan 4.420 nan 0.000 0.269 131 P C -1.102 176.168 177.300 -0.050 0.000 1.211 131 P CA 0.190 63.318 63.100 0.046 0.000 0.781 131 P CB 0.185 31.923 31.700 0.063 0.000 0.877 132 Y N -0.152 120.138 120.300 -0.017 0.000 2.377 132 Y HA 0.309 4.859 4.550 0.000 0.000 0.330 132 Y C 1.815 177.705 175.900 -0.017 0.000 1.108 132 Y CA 0.270 58.335 58.100 -0.058 0.000 1.308 132 Y CB 0.177 38.560 38.460 -0.128 0.000 1.216 132 Y HN 0.377 nan 8.280 nan 0.000 0.518 133 G N 3.416 112.291 108.800 0.126 0.000 3.458 133 G HA2 0.427 4.387 3.960 -0.000 0.000 0.256 133 G HA3 0.427 4.387 3.960 -0.000 0.000 0.256 133 G C -1.002 173.942 174.900 0.074 0.000 0.938 133 G CA -0.106 45.046 45.100 0.087 0.000 1.890 133 G HN 0.397 nan 8.290 nan 0.000 0.639 134 V N -0.181 119.778 119.914 0.076 0.000 2.888 134 V HA 0.561 4.681 4.120 -0.000 0.000 0.309 134 V C -0.278 175.828 176.094 0.021 0.000 1.114 134 V CA -0.830 61.491 62.300 0.034 0.000 0.940 134 V CB 2.123 33.954 31.823 0.013 0.000 1.021 134 V HN 0.310 nan 8.190 nan 0.000 0.426 135 S N 3.421 119.122 115.700 0.001 0.000 2.568 135 S HA 0.928 5.398 4.470 -0.000 0.000 0.302 135 S C -0.947 173.628 174.600 -0.043 0.000 1.082 135 S CA -0.540 57.659 58.200 -0.001 0.000 1.009 135 S CB 1.666 64.868 63.200 0.004 0.000 1.069 135 S HN 0.483 nan 8.310 nan 0.000 0.500 136 L N 1.882 123.079 121.223 -0.043 0.000 2.409 136 L HA 0.642 4.982 4.340 -0.000 0.000 0.262 136 L C -0.965 175.840 176.870 -0.108 0.000 0.992 136 L CA -0.329 54.416 54.840 -0.159 0.000 0.817 136 L CB 1.519 43.414 42.059 -0.273 0.000 1.350 136 L HN 0.540 nan 8.230 nan 0.000 0.411 137 I N 1.476 121.927 120.570 -0.199 0.000 2.433 137 I HA 0.447 4.617 4.170 -0.000 0.000 0.292 137 I C -1.185 174.800 176.117 -0.221 0.000 1.001 137 I CA -0.342 60.909 61.300 -0.083 0.000 1.119 137 I CB 1.593 39.556 38.000 -0.063 0.000 1.289 137 I HN 0.333 nan 8.210 nan 0.000 0.438 138 F N 4.369 124.397 119.950 0.129 0.000 2.482 138 F HA 0.741 5.268 4.527 -0.000 0.000 0.331 138 F C 0.265 176.184 175.800 0.198 0.000 1.115 138 F CA -0.526 57.563 58.000 0.148 0.000 0.955 138 F CB 2.006 41.107 39.000 0.168 0.000 1.136 138 F HN 0.420 nan 8.300 nan 0.000 0.452 139 A N 2.095 125.131 122.820 0.360 0.000 2.455 139 A HA 0.940 5.260 4.320 -0.000 0.000 0.300 139 A C -0.504 177.321 177.584 0.402 0.000 1.040 139 A CA -0.136 52.093 52.037 0.318 0.000 0.697 139 A CB 1.525 20.681 19.000 0.259 0.000 1.265 139 A HN 1.120 nan 8.150 nan 0.000 0.407 140 G N 0.286 109.265 108.800 0.297 0.000 2.428 140 G HA2 0.520 4.480 3.960 -0.000 0.000 0.304 140 G HA3 0.520 4.480 3.960 -0.000 0.000 0.304 140 G C -1.720 173.257 174.900 0.127 0.000 1.303 140 G CA -0.581 44.686 45.100 0.279 0.000 0.825 140 G HN 0.759 nan 8.290 nan 0.000 0.484 141 I N 1.696 122.333 120.570 0.111 0.000 2.474 141 I HA 0.499 4.669 4.170 -0.000 0.000 0.294 141 I C -0.846 175.281 176.117 0.016 0.000 1.005 141 I CA -0.587 60.733 61.300 0.033 0.000 1.113 141 I CB 1.509 39.505 38.000 -0.007 0.000 1.289 141 I HN 0.829 nan 8.210 nan 0.000 0.436 142 D N 4.095 124.489 120.400 -0.011 0.000 2.801 142 D HA 0.204 4.844 4.640 -0.000 0.000 0.277 142 D C 0.430 176.694 176.300 -0.060 0.000 1.125 142 D CA -0.457 53.517 54.000 -0.043 0.000 1.102 142 D CB 0.508 41.306 40.800 -0.003 0.000 1.400 142 D HN 0.270 nan 8.370 nan 0.000 0.601 143 Q N -0.442 119.322 119.800 -0.061 0.000 2.291 143 Q HA 0.009 4.349 4.340 -0.000 0.000 0.205 143 Q C 1.847 177.823 176.000 -0.040 0.000 0.970 143 Q CA 0.869 56.638 55.803 -0.057 0.000 0.876 143 Q CB 0.009 28.712 28.738 -0.058 0.000 0.935 143 Q HN 0.538 nan 8.270 nan 0.000 0.455 144 I N -0.666 119.889 120.570 -0.025 0.000 2.617 144 I HA 0.062 4.232 4.170 -0.000 0.000 0.256 144 I C 1.319 177.423 176.117 -0.022 0.000 1.167 144 I CA 1.235 62.525 61.300 -0.016 0.000 1.469 144 I CB -0.884 37.118 38.000 0.004 0.000 1.098 144 I HN 0.190 nan 8.210 nan 0.000 0.436 145 G N 0.737 109.521 108.800 -0.026 0.000 2.293 145 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.282 145 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.282 145 G C -3.121 171.757 174.900 -0.036 0.000 1.299 145 G CA -1.000 44.077 45.100 -0.038 0.000 1.018 145 G HN -0.111 nan 8.290 nan 0.000 0.478 146 P HA 0.454 nan 4.420 nan 0.000 0.271 146 P C -0.539 176.732 177.300 -0.048 0.000 1.216 146 P CA 0.004 63.060 63.100 -0.074 0.000 0.771 146 P CB 0.604 32.209 31.700 -0.158 0.000 0.864 147 R N 2.572 123.072 120.500 0.000 0.000 2.803 147 R HA 0.771 5.111 4.340 -0.000 0.000 0.276 147 R C -1.076 175.219 176.300 -0.008 0.000 0.978 147 R CA -1.125 54.968 56.100 -0.013 0.000 0.939 147 R CB 1.407 31.825 30.300 0.196 0.000 1.179 147 R HN 0.391 nan 8.270 nan 0.000 0.472 148 L N 1.743 122.850 121.223 -0.194 0.000 2.516 148 L HA 0.572 4.912 4.340 -0.000 0.000 0.267 148 L C -1.841 174.897 176.870 -0.220 0.000 0.957 148 L CA -0.324 54.482 54.840 -0.057 0.000 0.860 148 L CB 1.362 43.413 42.059 -0.013 0.000 1.265 148 L HN 0.537 nan 8.230 nan 0.000 0.403 149 F N 2.678 122.767 119.950 0.231 0.000 2.588 149 F HA 0.660 5.187 4.527 -0.000 0.000 0.314 149 F C -0.325 175.662 175.800 0.312 0.000 1.069 149 F CA -0.455 57.702 58.000 0.261 0.000 0.931 149 F CB 2.094 41.211 39.000 0.195 0.000 1.260 149 F HN 0.630 nan 8.300 nan 0.000 0.465 150 D N 0.148 120.873 120.400 0.541 0.000 2.450 150 D HA 0.589 5.229 4.640 -0.000 0.000 0.238 150 D C -1.403 175.099 176.300 0.337 0.000 1.020 150 D CA -0.731 53.493 54.000 0.374 0.000 1.010 150 D CB 1.816 42.752 40.800 0.228 0.000 1.342 150 D HN 0.651 nan 8.370 nan 0.000 0.530 151 C N 1.517 120.959 119.300 0.238 0.000 3.006 151 C HA 0.625 5.085 4.460 -0.000 0.000 0.359 151 C C -1.792 173.268 174.990 0.116 0.000 1.103 151 C CA -0.388 58.743 59.018 0.188 0.000 1.286 151 C CB 0.696 28.584 27.740 0.246 0.000 1.694 151 C HN 0.828 nan 8.230 nan 0.000 0.511 152 D N 4.309 124.764 120.400 0.090 0.000 2.553 152 D HA 0.549 5.189 4.640 -0.000 0.000 0.249 152 D C -2.247 174.087 176.300 0.058 0.000 1.062 152 D CA -1.469 52.571 54.000 0.066 0.000 1.085 152 D CB 1.015 41.854 40.800 0.066 0.000 1.350 152 D HN 0.210 nan 8.370 nan 0.000 0.575 153 P HA -0.060 nan 4.420 nan 0.000 0.218 153 P C 0.937 178.280 177.300 0.072 0.000 1.146 153 P CA 2.343 65.487 63.100 0.074 0.000 0.820 153 P CB 0.015 31.757 31.700 0.070 0.000 0.778 154 A N -1.333 121.517 122.820 0.050 0.000 2.169 154 A HA 0.397 4.717 4.320 -0.000 0.000 0.212 154 A C 1.716 179.329 177.584 0.048 0.000 1.153 154 A CA 0.934 52.995 52.037 0.040 0.000 0.756 154 A CB -1.088 17.924 19.000 0.020 0.000 0.813 154 A HN 0.248 nan 8.150 nan 0.000 0.471 155 G N -1.362 107.468 108.800 0.049 0.000 2.132 155 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.234 155 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.234 155 G C 0.300 175.225 174.900 0.042 0.000 0.989 155 G CA 0.331 45.455 45.100 0.040 0.000 0.676 155 G HN 0.552 nan 8.290 nan 0.000 0.522 156 T N 1.859 116.445 114.554 0.052 0.000 2.851 156 T HA 0.534 4.884 4.350 -0.000 0.000 0.298 156 T C 0.779 175.531 174.700 0.085 0.000 0.977 156 T CA 0.649 62.784 62.100 0.059 0.000 1.126 156 T CB 0.864 69.767 68.868 0.058 0.000 0.916 156 T HN 0.904 nan 8.240 nan 0.000 0.529 157 I N 0.922 121.545 120.570 0.087 0.000 2.608 157 I HA 0.704 4.874 4.170 -0.000 0.000 0.295 157 I C -1.028 175.175 176.117 0.143 0.000 1.049 157 I CA -1.117 60.267 61.300 0.141 0.000 1.063 157 I CB 2.420 40.489 38.000 0.115 0.000 1.248 157 I HN 0.422 nan 8.210 nan 0.000 0.424 158 N N 2.907 121.719 118.700 0.188 0.000 2.229 158 N HA 0.361 5.101 4.740 -0.000 0.000 0.298 158 N C -1.515 173.957 175.510 -0.063 0.000 1.114 158 N CA -0.787 52.245 53.050 -0.030 0.000 0.776 158 N CB 2.453 40.765 38.487 -0.292 0.000 1.501 158 N HN 0.689 nan 8.380 nan 0.000 0.474 159 E N 1.095 121.117 120.200 -0.297 0.000 2.216 159 E HA 0.316 4.666 4.350 -0.000 0.000 0.279 159 E C -1.286 174.944 176.600 -0.618 0.000 0.997 159 E CA -0.313 55.741 56.400 -0.578 0.000 0.817 159 E CB 0.764 30.071 29.700 -0.656 0.000 1.096 159 E HN 0.459 nan 8.360 nan 0.000 0.393 160 Y N 1.694 121.827 120.300 -0.278 0.000 2.602 160 Y HA 0.265 4.815 4.550 -0.000 0.000 0.342 160 Y C 0.903 176.686 175.900 -0.194 0.000 1.029 160 Y CA -0.754 57.235 58.100 -0.185 0.000 1.080 160 Y CB 1.765 40.138 38.460 -0.145 0.000 1.284 160 Y HN 0.454 nan 8.280 nan 0.000 0.485 161 K N 1.065 121.466 120.400 0.001 0.000 2.211 161 K HA 0.467 4.787 4.320 -0.000 0.000 0.201 161 K C -0.290 176.116 176.600 -0.324 0.000 1.052 161 K CA 0.815 57.022 56.287 -0.134 0.000 0.973 161 K CB 0.470 32.894 32.500 -0.128 0.000 0.766 161 K HN 0.564 nan 8.250 nan 0.000 0.466 162 A N 0.148 122.784 122.820 -0.307 0.000 2.594 162 A HA 0.578 4.898 4.320 -0.000 0.000 0.296 162 A C -0.908 176.508 177.584 -0.281 0.000 1.061 162 A CA -0.537 51.294 52.037 -0.343 0.000 0.689 162 A CB 1.955 20.587 19.000 -0.613 0.000 1.280 162 A HN -0.049 nan 8.150 nan 0.000 0.406 163 T N -0.843 113.525 114.554 -0.311 0.000 2.693 163 T HA 0.848 5.198 4.350 -0.000 0.000 0.304 163 T C -1.498 173.035 174.700 -0.279 0.000 1.471 163 T CA 0.466 62.287 62.100 -0.466 0.000 0.993 163 T CB 1.392 69.576 68.868 -1.140 0.000 1.554 163 T HN 2.516 nan 8.240 nan 0.000 0.496 164 A N 1.132 123.798 122.820 -0.257 0.000 2.606 164 A HA 0.891 5.211 4.320 -0.000 0.000 0.293 164 A C -1.317 176.189 177.584 -0.130 0.000 1.082 164 A CA -0.706 51.238 52.037 -0.154 0.000 0.685 164 A CB 1.063 20.000 19.000 -0.105 0.000 1.284 164 A HN 1.297 nan 8.150 nan 0.000 0.408 165 I N -1.982 118.531 120.570 -0.094 0.000 3.174 165 I HA 0.960 5.130 4.170 -0.000 0.000 0.313 165 I C 0.325 176.410 176.117 -0.053 0.000 1.155 165 I CA -0.422 60.837 61.300 -0.068 0.000 0.977 165 I CB 2.035 39.997 38.000 -0.064 0.000 1.248 165 I HN 2.167 nan 8.210 nan 0.000 0.453 166 G N 2.220 110.998 108.800 -0.036 0.000 2.631 166 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.504 166 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.504 166 G C 0.330 175.217 174.900 -0.022 0.000 1.306 166 G CA 0.049 45.131 45.100 -0.030 0.000 0.897 166 G HN 1.507 nan 8.290 nan 0.000 0.520 167 S N -1.061 114.627 115.700 -0.019 0.000 2.382 167 S HA 0.079 4.549 4.470 -0.000 0.000 0.228 167 S C 2.399 176.991 174.600 -0.014 0.000 1.027 167 S CA 2.075 60.268 58.200 -0.012 0.000 0.991 167 S CB -0.448 62.745 63.200 -0.011 0.000 0.823 167 S HN 2.222 nan 8.310 nan 0.000 0.469 168 G N 1.398 110.185 108.800 -0.022 0.000 2.956 168 G HA2 0.046 4.006 3.960 -0.000 0.000 0.207 168 G HA3 0.046 4.006 3.960 -0.000 0.000 0.207 168 G C 1.056 175.941 174.900 -0.024 0.000 1.162 168 G CA 0.269 45.355 45.100 -0.023 0.000 0.796 168 G HN 0.603 nan 8.290 nan 0.000 0.527 169 K N 0.797 121.182 120.400 -0.025 0.000 2.015 169 K HA -0.213 4.107 4.320 -0.000 0.000 0.216 169 K C 1.804 178.395 176.600 -0.015 0.000 1.052 169 K CA 1.984 58.253 56.287 -0.030 0.000 0.937 169 K CB -0.165 32.317 32.500 -0.030 0.000 0.719 169 K HN 0.120 nan 8.250 nan 0.000 0.446 170 D N 0.175 120.574 120.400 -0.002 0.000 2.116 170 D HA -0.178 4.462 4.640 -0.000 0.000 0.193 170 D C 1.838 178.154 176.300 0.027 0.000 0.998 170 D CA 1.591 55.598 54.000 0.013 0.000 0.836 170 D CB -0.420 40.390 40.800 0.016 0.000 0.951 170 D HN 0.445 nan 8.370 nan 0.000 0.449 171 A N 0.616 123.452 122.820 0.026 0.000 1.845 171 A HA -0.160 4.160 4.320 -0.000 0.000 0.215 171 A C 2.595 180.223 177.584 0.074 0.000 1.195 171 A CA 1.718 53.784 52.037 0.048 0.000 0.616 171 A CB -0.947 18.070 19.000 0.029 0.000 0.832 171 A HN 0.139 nan 8.150 nan 0.000 0.443 172 V N -0.157 119.776 119.914 0.031 0.000 2.252 172 V HA -0.282 3.838 4.120 -0.000 0.000 0.249 172 V C 2.593 178.735 176.094 0.081 0.000 1.056 172 V CA 2.189 64.508 62.300 0.031 0.000 1.022 172 V CB -1.025 30.778 31.823 -0.035 0.000 0.641 172 V HN 0.378 nan 8.190 nan 0.000 0.445 173 V N -0.312 119.623 119.914 0.035 0.000 2.287 173 V HA -0.271 3.849 4.120 -0.000 0.000 0.248 173 V C 2.575 178.712 176.094 0.071 0.000 1.053 173 V CA 2.332 64.649 62.300 0.030 0.000 1.027 173 V CB -0.847 30.972 31.823 -0.006 0.000 0.646 173 V HN 0.542 nan 8.190 nan 0.000 0.447 174 S N -0.324 115.423 115.700 0.078 0.000 2.359 174 S HA -0.253 4.217 4.470 -0.000 0.000 0.223 174 S C 1.789 176.452 174.600 0.105 0.000 1.039 174 S CA 2.229 60.476 58.200 0.079 0.000 1.042 174 S CB -0.542 62.703 63.200 0.075 0.000 0.915 174 S HN 0.588 nan 8.310 nan 0.000 0.439 175 F N 1.964 121.923 119.950 0.014 0.000 2.091 175 F HA -0.139 4.388 4.527 -0.000 0.000 0.299 175 F C 1.902 177.726 175.800 0.040 0.000 1.103 175 F CA 1.434 59.448 58.000 0.023 0.000 1.228 175 F CB -0.393 38.617 39.000 0.017 0.000 0.984 175 F HN 0.109 nan 8.300 nan 0.000 0.477 176 L N -0.214 121.199 121.223 0.317 0.000 2.093 176 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 176 L C 2.391 179.337 176.870 0.127 0.000 1.085 176 L CA 1.610 56.597 54.840 0.245 0.000 0.755 176 L CB -0.686 41.477 42.059 0.172 0.000 0.904 176 L HN 0.167 nan 8.230 nan 0.000 0.435 177 E N 0.323 120.566 120.200 0.072 0.000 2.110 177 E HA -0.256 4.094 4.350 -0.000 0.000 0.193 177 E C 2.295 178.901 176.600 0.011 0.000 0.988 177 E CA 1.313 57.742 56.400 0.048 0.000 0.804 177 E CB 0.107 29.828 29.700 0.036 0.000 0.745 177 E HN 0.407 nan 8.360 nan 0.000 0.458 178 R N -0.108 120.355 120.500 -0.061 0.000 2.080 178 R HA -0.011 4.329 4.340 -0.000 0.000 0.222 178 R C 1.471 177.678 176.300 -0.155 0.000 1.107 178 R CA 1.239 57.265 56.100 -0.122 0.000 0.980 178 R CB -0.075 30.122 30.300 -0.173 0.000 0.879 178 R HN 0.025 nan 8.270 nan 0.000 0.439 179 E N 0.250 120.305 120.200 -0.241 0.000 2.415 179 E HA -0.023 4.327 4.350 -0.000 0.000 0.197 179 E C -0.405 176.199 176.600 0.007 0.000 1.007 179 E CA -0.094 56.181 56.400 -0.209 0.000 0.890 179 E CB -0.034 29.367 29.700 -0.498 0.000 0.891 179 E HN 0.286 nan 8.360 nan 0.000 0.496 180 Y N 3.239 123.534 120.300 -0.009 0.000 2.442 180 Y HA 0.027 4.577 4.550 -0.000 0.000 0.330 180 Y C 0.053 175.969 175.900 0.027 0.000 1.129 180 Y CA -0.034 58.090 58.100 0.041 0.000 1.365 180 Y CB 0.334 38.830 38.460 0.060 0.000 1.233 180 Y HN -0.227 nan 8.280 nan 0.000 0.529 181 K N 5.138 125.090 120.400 -0.747 0.000 2.426 181 K HA 0.429 4.749 4.320 -0.000 0.000 0.251 181 K C -1.053 174.990 176.600 -0.928 0.000 0.941 181 K CA -1.025 54.896 56.287 -0.609 0.000 0.808 181 K CB 2.297 34.642 32.500 -0.257 0.000 1.265 181 K HN 0.558 nan 8.250 nan 0.000 0.432 182 E N 1.411 121.336 120.200 -0.459 0.000 2.391 182 E HA 0.043 4.393 4.350 -0.000 0.000 0.255 182 E C -0.268 176.282 176.600 -0.084 0.000 1.187 182 E CA -0.680 55.618 56.400 -0.170 0.000 0.941 182 E CB 0.150 29.868 29.700 0.029 0.000 1.010 182 E HN 0.587 nan 8.360 nan 0.000 0.458 183 N N -0.036 118.679 118.700 0.026 0.000 2.710 183 N HA -0.205 4.535 4.740 -0.000 0.000 0.249 183 N C -0.479 175.066 175.510 0.058 0.000 1.059 183 N CA 0.732 53.818 53.050 0.059 0.000 0.720 183 N CB -1.516 36.992 38.487 0.034 0.000 0.983 183 N HN 0.422 nan 8.380 nan 0.000 0.544 184 L N 0.215 121.472 121.223 0.057 0.000 2.473 184 L HA 0.229 4.569 4.340 -0.000 0.000 0.268 184 L C -1.499 175.424 176.870 0.089 0.000 1.215 184 L CA -1.277 53.587 54.840 0.040 0.000 0.823 184 L CB 0.041 42.101 42.059 0.000 0.000 1.099 184 L HN -0.120 nan 8.230 nan 0.000 0.483 185 P HA 0.040 nan 4.420 nan 0.000 0.274 185 P C 0.257 177.443 177.300 -0.189 0.000 1.231 185 P CA -0.390 62.708 63.100 -0.002 0.000 0.790 185 P CB 0.628 32.331 31.700 0.005 0.000 0.951 186 E N 2.102 122.076 120.200 -0.378 0.000 2.114 186 E HA -0.314 4.036 4.350 -0.000 0.000 0.199 186 E C 1.655 178.058 176.600 -0.328 0.000 1.008 186 E CA 1.608 57.543 56.400 -0.775 0.000 0.810 186 E CB -0.044 29.331 29.700 -0.542 0.000 0.739 186 E HN 0.331 nan 8.360 nan 0.000 0.456 187 K N 0.312 120.667 120.400 -0.076 0.000 2.002 187 K HA -0.194 4.126 4.320 -0.000 0.000 0.209 187 K C 1.990 178.657 176.600 0.112 0.000 1.048 187 K CA 1.795 58.159 56.287 0.129 0.000 0.930 187 K CB -0.020 32.552 32.500 0.120 0.000 0.714 187 K HN 0.169 nan 8.250 nan 0.000 0.438 188 E N -0.128 120.087 120.200 0.024 0.000 2.204 188 E HA -0.171 4.179 4.350 -0.000 0.000 0.195 188 E C 1.867 178.470 176.600 0.006 0.000 0.990 188 E CA 0.856 57.273 56.400 0.029 0.000 0.821 188 E CB -0.026 29.680 29.700 0.010 0.000 0.750 188 E HN 0.413 nan 8.360 nan 0.000 0.477 189 A N 0.975 123.751 122.820 -0.074 0.000 1.872 189 A HA -0.099 4.221 4.320 -0.000 0.000 0.214 189 A C 2.515 180.048 177.584 -0.086 0.000 1.187 189 A CA 0.873 52.873 52.037 -0.062 0.000 0.614 189 A CB -0.576 18.345 19.000 -0.132 0.000 0.826 189 A HN 0.094 nan 8.150 nan 0.000 0.442 190 V N 0.063 119.858 119.914 -0.199 0.000 2.255 190 V HA -0.267 3.853 4.120 -0.000 0.000 0.247 190 V C 2.732 178.703 176.094 -0.206 0.000 1.051 190 V CA 2.567 64.656 62.300 -0.352 0.000 1.018 190 V CB -1.548 29.808 31.823 -0.778 0.000 0.641 190 V HN 0.596 nan 8.190 nan 0.000 0.445 191 T N 0.781 115.352 114.554 0.028 0.000 2.635 191 T HA -0.263 4.087 4.350 -0.000 0.000 0.267 191 T C 1.915 176.657 174.700 0.070 0.000 1.040 191 T CA 2.183 64.377 62.100 0.156 0.000 1.156 191 T CB -0.482 68.505 68.868 0.198 0.000 0.863 191 T HN 0.326 nan 8.240 nan 0.000 0.430 192 L N 1.513 122.779 121.223 0.073 0.000 2.042 192 L HA 0.042 4.382 4.340 -0.000 0.000 0.210 192 L C 2.565 179.466 176.870 0.053 0.000 1.076 192 L CA 2.275 57.188 54.840 0.122 0.000 0.749 192 L CB -1.330 40.826 42.059 0.161 0.000 0.893 192 L HN 0.297 nan 8.230 nan 0.000 0.432 193 G N 0.069 108.866 108.800 -0.005 0.000 2.446 193 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.217 193 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.217 193 G C 1.550 176.370 174.900 -0.133 0.000 1.168 193 G CA 1.020 46.080 45.100 -0.067 0.000 0.771 193 G HN 0.395 nan 8.290 nan 0.000 0.551 194 I N 0.912 121.408 120.570 -0.122 0.000 2.163 194 I HA -0.130 4.040 4.170 -0.000 0.000 0.243 194 I C 2.657 178.678 176.117 -0.160 0.000 1.085 194 I CA 1.283 62.516 61.300 -0.112 0.000 1.347 194 I CB -0.989 36.992 38.000 -0.031 0.000 1.044 194 I HN 0.194 nan 8.210 nan 0.000 0.408 195 K N 0.784 121.081 120.400 -0.170 0.000 2.020 195 K HA -0.206 4.114 4.320 -0.000 0.000 0.212 195 K C 2.209 178.377 176.600 -0.719 0.000 1.050 195 K CA 1.878 57.983 56.287 -0.303 0.000 0.929 195 K CB -0.268 32.145 32.500 -0.144 0.000 0.714 195 K HN 0.318 nan 8.250 nan 0.000 0.443 196 A N 1.484 123.762 122.820 -0.903 0.000 1.892 196 A HA -0.212 4.108 4.320 -0.000 0.000 0.218 196 A C 2.128 179.421 177.584 -0.484 0.000 1.188 196 A CA 1.579 53.016 52.037 -1.001 0.000 0.631 196 A CB -0.655 18.115 19.000 -0.383 0.000 0.822 196 A HN 0.292 nan 8.150 nan 0.000 0.447 197 L N -0.331 120.713 121.223 -0.298 0.000 2.027 197 L HA -0.118 4.222 4.340 -0.000 0.000 0.206 197 L C 2.266 179.037 176.870 -0.164 0.000 1.074 197 L CA 2.304 57.033 54.840 -0.184 0.000 0.745 197 L CB -0.534 41.442 42.059 -0.138 0.000 0.898 197 L HN 0.350 nan 8.230 nan 0.000 0.433 198 K N -0.506 119.790 120.400 -0.174 0.000 2.074 198 K HA -0.208 4.112 4.320 -0.000 0.000 0.209 198 K C 2.167 178.697 176.600 -0.117 0.000 1.048 198 K CA 1.762 57.974 56.287 -0.125 0.000 0.926 198 K CB -0.461 31.973 32.500 -0.109 0.000 0.713 198 K HN 0.592 nan 8.250 nan 0.000 0.444 199 S N 0.624 116.214 115.700 -0.184 0.000 2.500 199 S HA -0.116 4.354 4.470 -0.000 0.000 0.239 199 S C 1.843 176.415 174.600 -0.047 0.000 0.989 199 S CA 1.551 59.692 58.200 -0.099 0.000 0.951 199 S CB -0.262 62.875 63.200 -0.104 0.000 0.759 199 S HN 0.329 nan 8.310 nan 0.000 0.523 200 S N 0.681 116.340 115.700 -0.069 0.000 2.501 200 S HA 0.314 4.784 4.470 -0.000 0.000 0.220 200 S C 0.670 175.253 174.600 -0.028 0.000 0.997 200 S CA -0.556 57.621 58.200 -0.038 0.000 0.919 200 S CB -0.667 62.505 63.200 -0.048 0.000 0.778 200 S HN 0.524 nan 8.310 nan 0.000 0.523 201 L N 1.844 123.047 121.223 -0.034 0.000 2.473 201 L HA 0.343 4.683 4.340 -0.000 0.000 0.268 201 L C 0.875 177.737 176.870 -0.012 0.000 1.215 201 L CA -0.612 54.214 54.840 -0.024 0.000 0.823 201 L CB 0.077 42.120 42.059 -0.027 0.000 1.099 201 L HN 0.136 nan 8.230 nan 0.000 0.483 202 E N 1.252 121.446 120.200 -0.010 0.000 2.485 202 E HA -0.080 4.270 4.350 -0.000 0.000 0.266 202 E C -0.307 176.292 176.600 -0.003 0.000 1.090 202 E CA 0.034 56.431 56.400 -0.004 0.000 0.987 202 E CB 0.341 30.038 29.700 -0.005 0.000 0.974 202 E HN 0.340 nan 8.360 nan 0.000 0.455 203 E N 1.310 121.510 120.200 0.001 0.000 2.392 203 E HA 0.126 4.476 4.350 -0.000 0.000 0.264 203 E C 0.987 177.588 176.600 0.001 0.000 1.024 203 E CA 0.499 56.900 56.400 0.003 0.000 0.903 203 E CB 0.261 29.964 29.700 0.005 0.000 0.963 203 E HN 0.729 nan 8.360 nan 0.000 0.432 204 G N 1.970 110.771 108.800 0.001 0.000 2.205 204 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.269 204 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.269 204 G C 0.230 175.129 174.900 -0.002 0.000 0.977 204 G CA 0.904 46.004 45.100 0.000 0.000 0.652 204 G HN 0.661 nan 8.290 nan 0.000 0.539 205 E N 0.857 121.054 120.200 -0.004 0.000 2.180 205 E HA 0.393 4.743 4.350 -0.000 0.000 0.283 205 E C 0.331 176.926 176.600 -0.009 0.000 1.061 205 E CA -0.391 56.005 56.400 -0.007 0.000 0.861 205 E CB 0.341 30.035 29.700 -0.009 0.000 1.056 205 E HN 0.486 nan 8.360 nan 0.000 0.407 206 E N 3.844 124.039 120.200 -0.008 0.000 2.331 206 E HA 0.140 4.490 4.350 -0.000 0.000 0.272 206 E C -1.055 175.538 176.600 -0.012 0.000 1.036 206 E CA -0.632 55.763 56.400 -0.008 0.000 0.864 206 E CB 0.757 30.455 29.700 -0.004 0.000 1.035 206 E HN 0.347 nan 8.360 nan 0.000 0.408 207 L N 4.787 126.001 121.223 -0.014 0.000 2.283 207 L HA 0.267 4.607 4.340 -0.000 0.000 0.287 207 L C -0.130 176.734 176.870 -0.009 0.000 1.073 207 L CA 0.102 54.931 54.840 -0.018 0.000 0.822 207 L CB 0.277 42.321 42.059 -0.027 0.000 1.186 207 L HN 0.503 nan 8.230 nan 0.000 0.436 208 K N 3.169 123.564 120.400 -0.009 0.000 2.136 208 K HA 0.413 4.733 4.320 -0.000 0.000 0.237 208 K C -0.065 176.534 176.600 -0.002 0.000 1.048 208 K CA -0.134 56.151 56.287 -0.003 0.000 0.880 208 K CB 0.586 33.083 32.500 -0.004 0.000 1.105 208 K HN 0.753 nan 8.250 nan 0.000 0.507 209 A N 3.191 126.015 122.820 0.006 0.000 2.515 209 A HA 0.138 4.458 4.320 -0.000 0.000 0.263 209 A C -1.874 175.707 177.584 -0.005 0.000 1.096 209 A CA -0.828 51.216 52.037 0.012 0.000 0.769 209 A CB -0.635 18.380 19.000 0.025 0.000 1.040 209 A HN 0.362 nan 8.150 nan 0.000 0.505 210 P HA 0.318 nan 4.420 nan 0.000 0.279 210 P C -0.552 176.724 177.300 -0.040 0.000 1.276 210 P CA -0.523 62.553 63.100 -0.040 0.000 0.801 210 P CB 0.794 32.455 31.700 -0.065 0.000 1.127 211 E N 0.071 120.239 120.200 -0.054 0.000 2.277 211 E HA 0.522 4.872 4.350 -0.000 0.000 0.274 211 E C -0.368 176.167 176.600 -0.110 0.000 1.022 211 E CA -0.537 55.831 56.400 -0.054 0.000 0.853 211 E CB 0.838 30.510 29.700 -0.046 0.000 1.086 211 E HN 0.341 nan 8.360 nan 0.000 0.397 212 I N 1.187 121.673 120.570 -0.140 0.000 2.582 212 I HA 0.564 4.734 4.170 -0.000 0.000 0.292 212 I C -0.842 175.149 176.117 -0.211 0.000 1.066 212 I CA -0.735 60.375 61.300 -0.315 0.000 1.053 212 I CB 2.122 39.692 38.000 -0.716 0.000 1.241 212 I HN 0.512 nan 8.210 nan 0.000 0.421 213 A N 3.792 126.536 122.820 -0.127 0.000 2.486 213 A HA 0.905 5.225 4.320 -0.000 0.000 0.300 213 A C -0.678 177.049 177.584 0.238 0.000 1.048 213 A CA -0.467 51.655 52.037 0.141 0.000 0.696 213 A CB 1.849 20.937 19.000 0.147 0.000 1.278 213 A HN 0.727 nan 8.150 nan 0.000 0.405 214 S N 1.182 117.099 115.700 0.361 0.000 2.661 214 S HA 0.884 5.354 4.470 -0.000 0.000 0.285 214 S C -0.775 173.825 174.600 0.000 0.000 1.138 214 S CA -0.603 57.767 58.200 0.282 0.000 0.855 214 S CB 1.549 64.976 63.200 0.378 0.000 1.136 214 S HN 1.583 nan 8.310 nan 0.000 0.484 215 I N 1.325 121.782 120.570 -0.188 0.000 2.752 215 I HA 0.623 4.793 4.170 -0.000 0.000 0.295 215 I C -1.228 174.804 176.117 -0.143 0.000 1.219 215 I CA -0.332 60.762 61.300 -0.343 0.000 1.030 215 I CB 2.265 39.705 38.000 -0.932 0.000 1.259 215 I HN 1.094 nan 8.210 nan 0.000 0.423 216 T N 3.057 117.582 114.554 -0.050 0.000 2.924 216 T HA 0.535 4.885 4.350 -0.000 0.000 0.291 216 T C -0.342 174.342 174.700 -0.028 0.000 1.045 216 T CA -0.747 61.333 62.100 -0.033 0.000 1.015 216 T CB 1.748 70.670 68.868 0.090 0.000 1.103 216 T HN 0.307 nan 8.240 nan 0.000 0.496 217 V N 2.261 122.151 119.914 -0.040 0.000 2.539 217 V HA 0.347 4.467 4.120 -0.000 0.000 0.300 217 V C 1.772 177.872 176.094 0.009 0.000 1.019 217 V CA 1.865 64.151 62.300 -0.023 0.000 1.160 217 V CB -0.266 31.538 31.823 -0.031 0.000 0.901 217 V HN 1.515 nan 8.190 nan 0.000 0.481 218 G N 3.783 112.597 108.800 0.023 0.000 2.195 218 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.246 218 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.246 218 G C 0.170 175.124 174.900 0.089 0.000 0.984 218 G CA 0.124 45.251 45.100 0.045 0.000 0.633 218 G HN 0.618 nan 8.290 nan 0.000 0.525 219 N N -0.096 118.664 118.700 0.100 0.000 2.619 219 N HA 0.620 5.360 4.740 -0.000 0.000 0.294 219 N C -0.102 175.500 175.510 0.153 0.000 1.279 219 N CA -0.427 52.687 53.050 0.108 0.000 0.867 219 N CB 1.001 39.523 38.487 0.057 0.000 1.329 219 N HN 0.297 nan 8.380 nan 0.000 0.557 220 K N -0.115 120.311 120.400 0.044 0.000 2.185 220 K HA 0.333 4.653 4.320 -0.000 0.000 0.240 220 K C -0.656 175.929 176.600 -0.026 0.000 0.983 220 K CA -0.587 55.645 56.287 -0.091 0.000 0.873 220 K CB 0.952 33.349 32.500 -0.172 0.000 1.118 220 K HN 0.367 nan 8.250 nan 0.000 0.441 221 Y N 1.961 122.230 120.300 -0.051 0.000 2.811 221 Y HA -0.134 4.416 4.550 -0.000 0.000 0.334 221 Y C 0.770 176.690 175.900 0.033 0.000 1.247 221 Y CA 0.518 58.629 58.100 0.018 0.000 1.526 221 Y CB 0.425 38.888 38.460 0.005 0.000 1.284 221 Y HN 0.419 nan 8.280 nan 0.000 0.586 222 R N 4.410 125.070 120.500 0.265 0.000 2.445 222 R HA 0.535 4.875 4.340 -0.000 0.000 0.308 222 R C -1.637 174.846 176.300 0.306 0.000 0.961 222 R CA -0.851 55.385 56.100 0.227 0.000 0.862 222 R CB 1.033 31.416 30.300 0.139 0.000 1.144 222 R HN 0.415 nan 8.270 nan 0.000 0.447 223 I N 4.131 124.828 120.570 0.212 0.000 2.312 223 I HA 0.146 4.316 4.170 -0.000 0.000 0.291 223 I C -0.165 176.098 176.117 0.244 0.000 1.031 223 I CA -0.961 60.460 61.300 0.202 0.000 1.293 223 I CB -0.112 37.949 38.000 0.101 0.000 1.403 223 I HN 0.591 nan 8.210 nan 0.000 0.484 224 Y N 5.492 125.818 120.300 0.044 0.000 2.632 224 Y HA -0.049 4.501 4.550 0.000 0.000 0.329 224 Y C 1.350 177.270 175.900 0.033 0.000 1.174 224 Y CA -0.216 57.907 58.100 0.039 0.000 1.469 224 Y CB -0.116 38.356 38.460 0.020 0.000 1.242 224 Y HN 0.554 nan 8.280 nan 0.000 0.540 225 D N 2.656 123.130 120.400 0.123 0.000 2.339 225 D HA 0.007 4.647 4.640 -0.000 0.000 0.245 225 D C 1.067 177.425 176.300 0.097 0.000 1.115 225 D CA -0.315 53.736 54.000 0.085 0.000 0.917 225 D CB 1.034 41.860 40.800 0.042 0.000 1.192 225 D HN 0.646 nan 8.370 nan 0.000 0.428 226 Q N 1.253 121.095 119.800 0.070 0.000 2.226 226 Q HA -0.381 3.959 4.340 -0.000 0.000 0.220 226 Q C 1.775 177.817 176.000 0.070 0.000 1.037 226 Q CA 3.421 59.260 55.803 0.061 0.000 0.940 226 Q CB -0.342 28.419 28.738 0.038 0.000 1.037 226 Q HN 0.802 nan 8.270 nan 0.000 0.420 227 E N -1.182 119.055 120.200 0.061 0.000 2.190 227 E HA -0.106 4.244 4.350 -0.000 0.000 0.191 227 E C 1.974 178.621 176.600 0.079 0.000 0.978 227 E CA 0.770 57.203 56.400 0.054 0.000 0.839 227 E CB -0.350 29.367 29.700 0.029 0.000 0.787 227 E HN 0.611 nan 8.360 nan 0.000 0.473 228 E N 1.006 121.265 120.200 0.098 0.000 2.077 228 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 228 E C 2.046 178.850 176.600 0.340 0.000 0.989 228 E CA 1.478 57.965 56.400 0.146 0.000 0.800 228 E CB 0.099 29.828 29.700 0.048 0.000 0.746 228 E HN 0.205 nan 8.360 nan 0.000 0.452 229 V N 1.019 121.129 119.914 0.327 0.000 2.287 229 V HA -0.277 3.843 4.120 -0.000 0.000 0.248 229 V C 2.370 178.644 176.094 0.299 0.000 1.053 229 V CA 2.138 64.637 62.300 0.332 0.000 1.027 229 V CB -0.486 31.439 31.823 0.171 0.000 0.646 229 V HN 0.199 nan 8.190 nan 0.000 0.447 230 K N 0.381 120.886 120.400 0.176 0.000 2.152 230 K HA -0.194 4.126 4.320 -0.000 0.000 0.206 230 K C 2.220 178.870 176.600 0.083 0.000 1.048 230 K CA 1.112 57.463 56.287 0.107 0.000 0.933 230 K CB -0.248 32.289 32.500 0.062 0.000 0.721 230 K HN 0.251 nan 8.250 nan 0.000 0.447 231 K N -0.018 120.421 120.400 0.065 0.000 2.281 231 K HA -0.145 4.175 4.320 -0.000 0.000 0.203 231 K C 0.955 177.435 176.600 -0.200 0.000 1.046 231 K CA 1.370 57.601 56.287 -0.093 0.000 0.938 231 K CB -0.054 32.338 32.500 -0.180 0.000 0.737 231 K HN 0.173 nan 8.250 nan 0.000 0.458 232 F N 0.485 120.454 119.950 0.031 0.000 2.765 232 F HA 0.212 4.739 4.527 -0.000 0.000 0.302 232 F C 1.003 176.805 175.800 0.004 0.000 1.111 232 F CA -0.201 57.811 58.000 0.020 0.000 1.359 232 F CB 0.221 39.237 39.000 0.026 0.000 1.097 232 F HN -0.173 nan 8.300 nan 0.000 0.577 233 L N 0.000 121.302 121.223 0.132 0.000 2.949 233 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 233 L CA 0.000 54.885 54.840 0.075 0.000 0.813 233 L CB 0.000 42.097 42.059 0.063 0.000 0.961 233 L HN 0.000 nan 8.230 nan 0.000 0.502