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 1kht_1_B DATA FIRST_RESID 2 DATA SEQUENCE KNKVVVVTGV PGVGSTTSSQ LAMDNLRKEG VNYKMVSFGS VMFEVAKEEN DATA SEQUENCE LVSDRDQMRK MDPETQKRIQ KMAGRKIAEM AKESPVAVDT HSTVSTPKGY DATA SEQUENCE LPGLPSWVLN ELNPDLIIVV ETTGDEILMR RMSDETRVRD LDTASTIEQH DATA SEQUENCE QFMNRCAAMS YGVLTGATVK IVQNRNGLLD QAVEELTNVL R 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.603 176.600 0.005 0.000 0.988 2 K CA 0.000 56.291 56.287 0.006 0.000 0.838 2 K CB 0.000 32.507 32.500 0.011 0.000 1.064 3 N N 1.200 119.904 118.700 0.007 0.000 2.530 3 N HA 0.122 4.862 4.740 -0.000 0.000 0.273 3 N C -0.293 175.229 175.510 0.021 0.000 1.173 3 N CA -0.300 52.753 53.050 0.005 0.000 0.967 3 N CB 0.753 39.243 38.487 0.005 0.000 1.109 3 N HN 0.259 nan 8.380 nan 0.000 0.453 4 K N 1.097 121.511 120.400 0.024 0.000 2.451 4 K HA 0.167 4.487 4.320 -0.000 0.000 0.280 4 K C -1.172 175.489 176.600 0.102 0.000 1.020 4 K CA -0.059 56.266 56.287 0.063 0.000 1.008 4 K CB 0.315 32.863 32.500 0.079 0.000 0.917 4 K HN 0.226 nan 8.250 nan 0.000 0.478 5 V N 5.474 125.442 119.914 0.089 0.000 2.407 5 V HA 0.265 4.385 4.120 -0.000 0.000 0.291 5 V C -0.678 175.454 176.094 0.064 0.000 1.018 5 V CA -0.918 61.429 62.300 0.080 0.000 0.842 5 V CB 1.635 33.486 31.823 0.046 0.000 0.996 5 V HN 0.516 nan 8.190 nan 0.000 0.426 6 V N 5.699 125.646 119.914 0.055 0.000 2.513 6 V HA 0.534 4.654 4.120 -0.000 0.000 0.299 6 V C -0.241 175.825 176.094 -0.046 0.000 1.035 6 V CA -0.613 61.676 62.300 -0.019 0.000 0.889 6 V CB 2.232 33.983 31.823 -0.120 0.000 0.988 6 V HN 0.586 nan 8.190 nan 0.000 0.440 7 V N 5.515 125.399 119.914 -0.050 0.000 2.384 7 V HA 0.479 4.599 4.120 -0.000 0.000 0.287 7 V C -0.253 175.796 176.094 -0.075 0.000 1.020 7 V CA -0.545 61.721 62.300 -0.057 0.000 0.850 7 V CB 1.834 33.621 31.823 -0.060 0.000 0.987 7 V HN 0.608 nan 8.190 nan 0.000 0.436 8 V N 4.550 124.409 119.914 -0.092 0.000 2.417 8 V HA 0.748 4.868 4.120 -0.000 0.000 0.291 8 V C 0.279 176.295 176.094 -0.130 0.000 1.024 8 V CA -0.286 61.950 62.300 -0.108 0.000 0.861 8 V CB 1.850 33.601 31.823 -0.120 0.000 0.985 8 V HN 1.034 nan 8.190 nan 0.000 0.436 9 T N 0.788 115.268 114.554 -0.124 0.000 2.906 9 T HA 0.948 5.298 4.350 -0.000 0.000 0.295 9 T C -0.281 174.335 174.700 -0.141 0.000 1.075 9 T CA -0.421 61.584 62.100 -0.158 0.000 1.005 9 T CB 2.237 71.052 68.868 -0.089 0.000 1.136 9 T HN 1.420 nan 8.240 nan 0.000 0.498 10 G N 0.515 109.221 108.800 -0.156 0.000 2.429 10 G HA2 0.517 4.477 3.960 -0.000 0.000 0.300 10 G HA3 0.517 4.477 3.960 -0.000 0.000 0.300 10 G C -0.602 174.280 174.900 -0.030 0.000 1.598 10 G CA -0.231 44.809 45.100 -0.100 0.000 0.863 10 G HN 1.661 nan 8.290 nan 0.000 0.614 11 V N -0.445 119.428 119.914 -0.068 0.000 3.096 11 V HA 0.595 4.715 4.120 -0.000 0.000 0.306 11 V C -2.033 174.106 176.094 0.074 0.000 1.088 11 V CA -1.631 60.643 62.300 -0.043 0.000 1.129 11 V CB 0.647 32.366 31.823 -0.173 0.000 1.014 11 V HN 0.537 nan 8.190 nan 0.000 0.486 12 P HA 0.265 nan 4.420 nan 0.000 0.262 12 P C 0.985 178.320 177.300 0.059 0.000 1.182 12 P CA 1.905 65.072 63.100 0.111 0.000 0.761 12 P CB 0.535 32.286 31.700 0.085 0.000 0.795 13 G N 1.933 110.757 108.800 0.041 0.000 2.217 13 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.246 13 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.246 13 G C 0.972 175.878 174.900 0.010 0.000 0.990 13 G CA 0.159 45.273 45.100 0.023 0.000 0.627 13 G HN 0.525 nan 8.290 nan 0.000 0.522 14 V N 1.127 121.044 119.914 0.005 0.000 3.041 14 V HA 0.409 4.529 4.120 -0.000 0.000 0.260 14 V C 2.092 178.176 176.094 -0.016 0.000 1.105 14 V CA 2.713 65.007 62.300 -0.011 0.000 1.125 14 V CB -0.437 31.370 31.823 -0.026 0.000 0.730 14 V HN 2.282 nan 8.190 nan 0.000 0.479 15 G N 0.300 109.092 108.800 -0.013 0.000 2.182 15 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.248 15 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.248 15 G C 0.906 175.787 174.900 -0.032 0.000 1.042 15 G CA 1.087 46.175 45.100 -0.019 0.000 0.775 15 G HN 0.972 nan 8.290 nan 0.000 0.501 16 S N -1.433 114.239 115.700 -0.045 0.000 2.387 16 S HA -0.089 4.381 4.470 -0.000 0.000 0.226 16 S C 2.151 176.712 174.600 -0.066 0.000 1.026 16 S CA 2.152 60.313 58.200 -0.065 0.000 0.972 16 S CB -0.368 62.777 63.200 -0.092 0.000 0.814 16 S HN 0.532 nan 8.310 nan 0.000 0.477 17 T N 3.040 117.558 114.554 -0.059 0.000 2.614 17 T HA -0.116 4.234 4.350 -0.000 0.000 0.263 17 T C 2.375 177.052 174.700 -0.037 0.000 1.055 17 T CA 2.410 64.480 62.100 -0.050 0.000 1.162 17 T CB -1.270 67.577 68.868 -0.035 0.000 0.863 17 T HN 0.842 nan 8.240 nan 0.000 0.414 18 T N 1.499 116.037 114.554 -0.026 0.000 2.788 18 T HA -0.141 4.209 4.350 -0.000 0.000 0.268 18 T C 2.291 176.978 174.700 -0.022 0.000 1.044 18 T CA 1.737 63.825 62.100 -0.019 0.000 1.139 18 T CB -0.736 68.124 68.868 -0.013 0.000 0.867 18 T HN 0.485 nan 8.240 nan 0.000 0.454 19 S N 2.271 117.955 115.700 -0.028 0.000 2.406 19 S HA -0.108 4.362 4.470 -0.000 0.000 0.228 19 S C 2.383 176.961 174.600 -0.036 0.000 1.020 19 S CA 1.128 59.311 58.200 -0.028 0.000 0.965 19 S CB -0.903 62.279 63.200 -0.030 0.000 0.798 19 S HN 0.792 nan 8.310 nan 0.000 0.488 20 S N 1.578 117.249 115.700 -0.049 0.000 2.387 20 S HA -0.056 4.414 4.470 -0.000 0.000 0.226 20 S C 2.037 176.604 174.600 -0.055 0.000 1.026 20 S CA 0.455 58.616 58.200 -0.066 0.000 0.972 20 S CB -0.573 62.571 63.200 -0.092 0.000 0.814 20 S HN 0.442 nan 8.310 nan 0.000 0.477 21 Q N 1.491 121.268 119.800 -0.039 0.000 2.050 21 Q HA 0.044 4.384 4.340 -0.000 0.000 0.202 21 Q C 2.390 178.385 176.000 -0.009 0.000 0.980 21 Q CA 1.247 57.037 55.803 -0.021 0.000 0.840 21 Q CB -0.753 27.977 28.738 -0.013 0.000 0.898 21 Q HN 0.554 nan 8.270 nan 0.000 0.424 22 L N 0.276 121.492 121.223 -0.011 0.000 2.079 22 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 22 L C 2.476 179.346 176.870 -0.000 0.000 1.081 22 L CA 1.138 55.976 54.840 -0.004 0.000 0.752 22 L CB -0.607 41.448 42.059 -0.006 0.000 0.896 22 L HN 0.162 nan 8.230 nan 0.000 0.433 23 A N -0.423 122.392 122.820 -0.008 0.000 1.898 23 A HA -0.199 4.121 4.320 -0.000 0.000 0.216 23 A C 2.228 179.823 177.584 0.019 0.000 1.181 23 A CA 1.585 53.621 52.037 -0.002 0.000 0.620 23 A CB -0.410 18.578 19.000 -0.021 0.000 0.819 23 A HN 0.376 nan 8.150 nan 0.000 0.442 24 M N -0.515 119.096 119.600 0.018 0.000 2.492 24 M HA -0.067 4.413 4.480 -0.000 0.000 0.262 24 M C 0.917 177.258 176.300 0.069 0.000 1.090 24 M CA 0.794 56.136 55.300 0.071 0.000 1.110 24 M CB -0.229 32.407 32.600 0.061 0.000 1.407 24 M HN 0.290 nan 8.290 nan 0.000 0.470 25 D N 0.456 120.879 120.400 0.039 0.000 2.162 25 D HA -0.076 4.564 4.640 -0.000 0.000 0.203 25 D C 1.523 177.841 176.300 0.031 0.000 0.967 25 D CA 1.072 55.091 54.000 0.032 0.000 0.840 25 D CB -0.285 40.526 40.800 0.019 0.000 0.972 25 D HN 0.291 nan 8.370 nan 0.000 0.482 26 N N 0.540 119.257 118.700 0.029 0.000 2.084 26 N HA -0.044 4.696 4.740 -0.000 0.000 0.190 26 N C 1.925 177.455 175.510 0.033 0.000 1.030 26 N CA 0.518 53.583 53.050 0.025 0.000 0.849 26 N CB -0.385 38.115 38.487 0.021 0.000 1.012 26 N HN 0.150 nan 8.380 nan 0.000 0.423 27 L N 0.026 121.279 121.223 0.051 0.000 2.265 27 L HA -0.063 4.277 4.340 -0.000 0.000 0.215 27 L C 2.284 179.179 176.870 0.041 0.000 1.117 27 L CA 0.589 55.465 54.840 0.059 0.000 0.782 27 L CB -0.155 41.972 42.059 0.112 0.000 0.914 27 L HN 0.104 nan 8.230 nan 0.000 0.441 28 R N 1.107 121.632 120.500 0.042 0.000 2.075 28 R HA -0.122 4.218 4.340 -0.000 0.000 0.232 28 R C 1.948 178.256 176.300 0.013 0.000 1.126 28 R CA 1.379 57.494 56.100 0.025 0.000 0.963 28 R CB -0.115 30.203 30.300 0.030 0.000 0.858 28 R HN 0.187 nan 8.270 nan 0.000 0.435 29 K N 0.458 120.867 120.400 0.015 0.000 2.574 29 K HA -0.117 4.203 4.320 -0.000 0.000 0.193 29 K C 0.331 176.934 176.600 0.006 0.000 1.035 29 K CA 1.339 57.632 56.287 0.009 0.000 0.982 29 K CB 0.054 32.560 32.500 0.010 0.000 0.795 29 K HN 0.526 nan 8.250 nan 0.000 0.491 30 E N -1.241 118.962 120.200 0.005 0.000 2.876 30 E HA 0.174 4.524 4.350 -0.000 0.000 0.208 30 E C 0.631 177.228 176.600 -0.007 0.000 0.981 30 E CA 0.058 56.459 56.400 0.001 0.000 1.174 30 E CB 0.715 30.418 29.700 0.005 0.000 1.047 30 E HN 0.102 nan 8.360 nan 0.000 0.477 31 G N 0.480 109.273 108.800 -0.011 0.000 2.217 31 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.246 31 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.246 31 G C 0.283 175.156 174.900 -0.044 0.000 0.990 31 G CA 0.096 45.182 45.100 -0.024 0.000 0.627 31 G HN 0.233 nan 8.290 nan 0.000 0.522 32 V N 1.437 121.325 119.914 -0.043 0.000 2.461 32 V HA 0.556 4.676 4.120 -0.000 0.000 0.275 32 V C 0.092 176.121 176.094 -0.108 0.000 1.047 32 V CA -0.443 61.802 62.300 -0.093 0.000 0.955 32 V CB 1.308 33.100 31.823 -0.051 0.000 0.988 32 V HN 0.371 nan 8.190 nan 0.000 0.471 33 N N 3.510 122.085 118.700 -0.209 0.000 2.284 33 N HA 0.630 5.370 4.740 -0.000 0.000 0.300 33 N C -1.430 173.903 175.510 -0.296 0.000 1.047 33 N CA -0.491 52.465 53.050 -0.156 0.000 0.821 33 N CB 1.807 40.238 38.487 -0.093 0.000 1.337 33 N HN 0.601 nan 8.380 nan 0.000 0.482 34 Y N 0.139 120.439 120.300 -0.000 0.000 2.425 34 Y HA 0.333 4.883 4.550 0.000 0.000 0.344 34 Y C -0.126 175.774 175.900 0.001 0.000 0.969 34 Y CA -1.124 56.976 58.100 0.000 0.000 1.052 34 Y CB 1.870 40.330 38.460 -0.001 0.000 1.215 34 Y HN 0.249 nan 8.280 nan 0.000 0.451 35 K N 4.552 125.061 120.400 0.182 0.000 2.183 35 K HA 0.312 4.632 4.320 -0.000 0.000 0.272 35 K C -0.985 175.676 176.600 0.102 0.000 1.113 35 K CA 0.012 56.361 56.287 0.103 0.000 0.949 35 K CB -0.152 32.388 32.500 0.067 0.000 1.365 35 K HN 0.601 nan 8.250 nan 0.000 0.420 36 M N 4.225 123.875 119.600 0.084 0.000 2.307 36 M HA 0.119 4.599 4.480 -0.000 0.000 0.346 36 M C -0.612 175.710 176.300 0.036 0.000 1.552 36 M CA -0.311 55.018 55.300 0.048 0.000 1.116 36 M CB 0.476 33.096 32.600 0.033 0.000 1.889 36 M HN 0.112 nan 8.290 nan 0.000 0.460 37 V N 2.341 122.274 119.914 0.033 0.000 2.604 37 V HA 0.373 4.493 4.120 -0.000 0.000 0.305 37 V C -0.119 176.002 176.094 0.045 0.000 1.043 37 V CA -0.784 61.535 62.300 0.032 0.000 0.888 37 V CB 2.033 33.872 31.823 0.026 0.000 0.995 37 V HN 0.840 nan 8.190 nan 0.000 0.429 38 S N 3.054 118.786 115.700 0.052 0.000 2.461 38 S HA 0.355 4.825 4.470 -0.000 0.000 0.322 38 S C 0.637 175.316 174.600 0.132 0.000 1.063 38 S CA -0.497 57.755 58.200 0.086 0.000 1.120 38 S CB 0.026 63.270 63.200 0.074 0.000 0.968 38 S HN 0.615 nan 8.310 nan 0.000 0.467 39 F N 5.031 124.998 119.950 0.028 0.000 2.154 39 F HA -0.002 4.525 4.527 -0.000 0.000 0.301 39 F C 2.121 177.969 175.800 0.079 0.000 1.087 39 F CA 2.277 60.304 58.000 0.045 0.000 1.274 39 F CB -0.649 38.371 39.000 0.034 0.000 1.009 39 F HN 0.705 nan 8.300 nan 0.000 0.485 40 G N -1.441 107.578 108.800 0.365 0.000 2.418 40 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.217 40 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.217 40 G C 1.854 176.891 174.900 0.228 0.000 1.158 40 G CA 0.955 46.225 45.100 0.284 0.000 0.771 40 G HN 0.411 nan 8.290 nan 0.000 0.545 41 S N -0.188 115.619 115.700 0.178 0.000 2.383 41 S HA -0.065 4.405 4.470 -0.000 0.000 0.227 41 S C 2.501 177.205 174.600 0.174 0.000 1.026 41 S CA 0.933 59.256 58.200 0.205 0.000 0.981 41 S CB -0.140 63.144 63.200 0.139 0.000 0.818 41 S HN 0.172 nan 8.310 nan 0.000 0.472 42 V N 3.347 123.303 119.914 0.071 0.000 2.407 42 V HA -0.205 3.915 4.120 -0.000 0.000 0.248 42 V C 2.263 178.356 176.094 -0.003 0.000 1.055 42 V CA 2.009 64.298 62.300 -0.018 0.000 1.049 42 V CB -0.744 30.987 31.823 -0.154 0.000 0.662 42 V HN 0.666 nan 8.190 nan 0.000 0.455 43 M N -2.225 117.408 119.600 0.056 0.000 2.514 43 M HA 0.071 4.551 4.480 -0.000 0.000 0.258 43 M C 2.088 178.479 176.300 0.151 0.000 1.119 43 M CA 1.480 56.836 55.300 0.093 0.000 1.111 43 M CB -0.537 32.161 32.600 0.164 0.000 1.390 43 M HN 0.248 nan 8.290 nan 0.000 0.475 44 F N 2.421 122.398 119.950 0.045 0.000 2.146 44 F HA -0.009 4.518 4.527 0.000 0.000 0.298 44 F C 2.013 177.828 175.800 0.025 0.000 1.096 44 F CA 1.764 59.789 58.000 0.041 0.000 1.275 44 F CB -0.258 38.769 39.000 0.045 0.000 1.008 44 F HN 0.104 nan 8.300 nan 0.000 0.480 45 E N 0.115 120.219 120.200 -0.160 0.000 2.110 45 E HA -0.128 4.222 4.350 -0.000 0.000 0.193 45 E C 2.305 178.783 176.600 -0.203 0.000 0.988 45 E CA 1.364 57.610 56.400 -0.257 0.000 0.804 45 E CB -0.501 29.146 29.700 -0.090 0.000 0.745 45 E HN 0.314 nan 8.360 nan 0.000 0.458 46 V N 0.058 119.907 119.914 -0.109 0.000 2.591 46 V HA -0.116 4.004 4.120 -0.000 0.000 0.249 46 V C 2.086 178.135 176.094 -0.075 0.000 1.053 46 V CA 1.507 63.764 62.300 -0.073 0.000 1.068 46 V CB -0.499 31.307 31.823 -0.029 0.000 0.689 46 V HN 0.312 nan 8.190 nan 0.000 0.462 47 A N -0.134 122.643 122.820 -0.072 0.000 1.970 47 A HA -0.158 4.162 4.320 -0.000 0.000 0.216 47 A C 2.307 179.828 177.584 -0.105 0.000 1.170 47 A CA 1.748 53.762 52.037 -0.039 0.000 0.645 47 A CB -0.316 18.715 19.000 0.053 0.000 0.816 47 A HN 0.490 nan 8.150 nan 0.000 0.447 48 K N -0.379 119.857 120.400 -0.274 0.000 2.116 48 K HA -0.107 4.213 4.320 -0.000 0.000 0.203 48 K C 1.955 178.444 176.600 -0.185 0.000 1.052 48 K CA 1.138 57.241 56.287 -0.306 0.000 0.952 48 K CB -0.073 32.026 32.500 -0.668 0.000 0.729 48 K HN 0.367 nan 8.250 nan 0.000 0.446 49 E N 1.410 121.506 120.200 -0.173 0.000 2.204 49 E HA -0.179 4.171 4.350 -0.000 0.000 0.195 49 E C 0.593 177.151 176.600 -0.069 0.000 0.990 49 E CA 1.194 57.529 56.400 -0.108 0.000 0.821 49 E CB 0.199 29.842 29.700 -0.096 0.000 0.750 49 E HN 0.426 nan 8.360 nan 0.000 0.477 50 E N 0.430 120.593 120.200 -0.062 0.000 2.465 50 E HA 0.052 4.402 4.350 -0.000 0.000 0.191 50 E C -0.202 176.382 176.600 -0.027 0.000 1.053 50 E CA -0.197 56.182 56.400 -0.035 0.000 0.869 50 E CB 0.061 29.748 29.700 -0.022 0.000 0.977 50 E HN 0.197 nan 8.360 nan 0.000 0.483 51 N N 0.606 119.284 118.700 -0.036 0.000 2.725 51 N HA -0.214 4.526 4.740 -0.000 0.000 0.249 51 N C 0.531 176.039 175.510 -0.004 0.000 1.103 51 N CA 0.608 53.645 53.050 -0.021 0.000 0.707 51 N CB -1.336 37.142 38.487 -0.014 0.000 1.043 51 N HN 0.317 nan 8.380 nan 0.000 0.553 52 L N -0.927 120.296 121.223 0.000 0.000 2.357 52 L HA 0.137 4.477 4.340 -0.000 0.000 0.211 52 L C 1.052 177.947 176.870 0.042 0.000 1.075 52 L CA 0.577 55.429 54.840 0.020 0.000 0.830 52 L CB 0.309 42.382 42.059 0.024 0.000 0.996 52 L HN 0.169 nan 8.230 nan 0.000 0.467 53 V N -6.103 113.844 119.914 0.054 0.000 3.049 53 V HA 0.482 4.602 4.120 -0.000 0.000 0.309 53 V C 0.226 176.403 176.094 0.137 0.000 1.148 53 V CA -0.572 61.794 62.300 0.111 0.000 0.990 53 V CB 1.801 33.737 31.823 0.189 0.000 1.039 53 V HN -0.060 nan 8.190 nan 0.000 0.430 54 S N 1.473 117.271 115.700 0.163 0.000 2.468 54 S HA 0.185 4.655 4.470 -0.000 0.000 0.226 54 S C 0.215 175.001 174.600 0.309 0.000 1.051 54 S CA 0.913 59.217 58.200 0.172 0.000 0.943 54 S CB -0.156 63.106 63.200 0.102 0.000 0.810 54 S HN 1.094 nan 8.310 nan 0.000 0.509 55 D N -0.258 120.296 120.400 0.257 0.000 2.547 55 D HA 0.361 5.001 4.640 -0.000 0.000 0.231 55 D C 0.791 177.036 176.300 -0.092 0.000 1.099 55 D CA -1.038 53.008 54.000 0.076 0.000 0.901 55 D CB 0.856 41.645 40.800 -0.019 0.000 1.478 55 D HN 0.005 nan 8.370 nan 0.000 0.471 56 R N 0.494 120.579 120.500 -0.692 0.000 2.127 56 R HA -0.150 4.190 4.340 -0.000 0.000 0.238 56 R C 0.086 176.299 176.300 -0.145 0.000 1.134 56 R CA 1.089 56.865 56.100 -0.540 0.000 0.975 56 R CB -0.574 29.322 30.300 -0.672 0.000 0.865 56 R HN 0.374 nan 8.270 nan 0.000 0.447 57 D N 0.953 121.282 120.400 -0.118 0.000 2.378 57 D HA -0.059 4.581 4.640 -0.000 0.000 0.227 57 D C 1.181 177.473 176.300 -0.013 0.000 1.012 57 D CA 0.731 54.700 54.000 -0.051 0.000 0.905 57 D CB 0.238 41.010 40.800 -0.048 0.000 0.895 57 D HN 0.529 nan 8.370 nan 0.000 0.532 58 Q N -0.890 118.920 119.800 0.017 0.000 2.352 58 Q HA 0.190 4.530 4.340 -0.000 0.000 0.212 58 Q C 1.988 178.017 176.000 0.050 0.000 0.888 58 Q CA -0.079 55.745 55.803 0.036 0.000 0.934 58 Q CB 0.393 29.164 28.738 0.056 0.000 1.093 58 Q HN 0.266 nan 8.270 nan 0.000 0.523 59 M N 0.888 120.530 119.600 0.071 0.000 2.149 59 M HA -0.174 4.306 4.480 -0.000 0.000 0.261 59 M C 1.976 178.307 176.300 0.051 0.000 1.064 59 M CA 1.580 56.931 55.300 0.084 0.000 1.102 59 M CB -0.246 32.430 32.600 0.126 0.000 1.369 59 M HN 0.164 nan 8.290 nan 0.000 0.408 60 R N -0.193 120.321 120.500 0.023 0.000 2.323 60 R HA -0.003 4.337 4.340 -0.000 0.000 0.198 60 R C 1.052 177.346 176.300 -0.009 0.000 0.988 60 R CA 0.609 56.708 56.100 -0.001 0.000 1.041 60 R CB -0.218 30.063 30.300 -0.033 0.000 0.926 60 R HN 0.199 nan 8.270 nan 0.000 0.476 61 K N 0.755 121.156 120.400 0.002 0.000 2.361 61 K HA 0.215 4.535 4.320 -0.000 0.000 0.194 61 K C 0.831 177.434 176.600 0.006 0.000 1.032 61 K CA 0.296 56.581 56.287 -0.004 0.000 1.048 61 K CB 0.190 32.689 32.500 -0.001 0.000 0.842 61 K HN 0.249 nan 8.250 nan 0.000 0.526 62 M N 2.296 121.908 119.600 0.020 0.000 2.207 62 M HA -0.008 4.472 4.480 -0.000 0.000 0.311 62 M C 0.611 176.923 176.300 0.020 0.000 1.127 62 M CA 0.001 55.316 55.300 0.026 0.000 1.181 62 M CB 0.155 32.780 32.600 0.041 0.000 1.409 62 M HN 0.055 nan 8.290 nan 0.000 0.461 63 D N 1.181 121.594 120.400 0.021 0.000 2.362 63 D HA 0.085 4.725 4.640 -0.000 0.000 0.242 63 D C -2.245 174.073 176.300 0.031 0.000 1.132 63 D CA -1.357 52.654 54.000 0.018 0.000 0.907 63 D CB 0.647 41.457 40.800 0.017 0.000 1.195 63 D HN 0.194 nan 8.370 nan 0.000 0.429 64 P HA -0.238 nan 4.420 nan 0.000 0.217 64 P C 1.340 178.680 177.300 0.067 0.000 1.158 64 P CA 1.885 65.014 63.100 0.049 0.000 0.887 64 P CB 0.067 31.793 31.700 0.044 0.000 0.792 65 E N -1.057 119.176 120.200 0.055 0.000 2.070 65 E HA -0.211 4.139 4.350 -0.000 0.000 0.197 65 E C 1.573 178.209 176.600 0.059 0.000 1.004 65 E CA 2.096 58.528 56.400 0.054 0.000 0.805 65 E CB -0.488 29.232 29.700 0.034 0.000 0.744 65 E HN 0.164 nan 8.360 nan 0.000 0.451 66 T N 0.706 115.292 114.554 0.052 0.000 2.770 66 T HA -0.130 4.221 4.350 -0.000 0.000 0.263 66 T C 1.876 176.622 174.700 0.077 0.000 1.039 66 T CA 1.276 63.409 62.100 0.055 0.000 1.142 66 T CB -0.183 68.711 68.868 0.044 0.000 0.868 66 T HN 0.263 nan 8.240 nan 0.000 0.435 67 Q N 0.748 120.597 119.800 0.082 0.000 2.096 67 Q HA -0.102 4.238 4.340 -0.000 0.000 0.204 67 Q C 2.401 178.484 176.000 0.140 0.000 0.982 67 Q CA 1.243 57.107 55.803 0.103 0.000 0.850 67 Q CB -0.139 28.650 28.738 0.085 0.000 0.901 67 Q HN 0.452 nan 8.270 nan 0.000 0.422 68 K N 0.254 120.743 120.400 0.149 0.000 2.148 68 K HA -0.119 4.201 4.320 -0.000 0.000 0.204 68 K C 2.118 178.847 176.600 0.216 0.000 1.050 68 K CA 0.637 57.056 56.287 0.219 0.000 0.942 68 K CB -0.069 32.584 32.500 0.255 0.000 0.724 68 K HN 0.094 nan 8.250 nan 0.000 0.446 69 R N 0.951 121.533 120.500 0.138 0.000 2.062 69 R HA -0.064 4.276 4.340 -0.000 0.000 0.231 69 R C 2.078 178.446 176.300 0.115 0.000 1.136 69 R CA 1.069 57.230 56.100 0.101 0.000 0.948 69 R CB -0.007 30.327 30.300 0.057 0.000 0.845 69 R HN 0.056 nan 8.270 nan 0.000 0.430 70 I N 1.301 121.940 120.570 0.115 0.000 2.567 70 I HA -0.236 3.934 4.170 -0.000 0.000 0.257 70 I C 2.373 178.589 176.117 0.166 0.000 1.184 70 I CA 1.261 62.629 61.300 0.113 0.000 1.451 70 I CB -1.151 36.915 38.000 0.109 0.000 1.089 70 I HN 0.435 nan 8.210 nan 0.000 0.441 71 Q N 1.369 121.310 119.800 0.235 0.000 2.096 71 Q HA -0.210 4.130 4.340 -0.000 0.000 0.197 71 Q C 2.280 178.490 176.000 0.351 0.000 0.964 71 Q CA 1.305 57.325 55.803 0.362 0.000 0.838 71 Q CB 0.143 29.075 28.738 0.323 0.000 0.906 71 Q HN 0.377 nan 8.270 nan 0.000 0.444 72 K N 0.105 120.696 120.400 0.318 0.000 2.032 72 K HA -0.167 4.153 4.320 -0.000 0.000 0.209 72 K C 2.098 178.803 176.600 0.174 0.000 1.048 72 K CA 1.758 58.233 56.287 0.315 0.000 0.927 72 K CB -0.053 32.578 32.500 0.218 0.000 0.712 72 K HN 0.220 nan 8.250 nan 0.000 0.441 73 M N 0.017 119.681 119.600 0.106 0.000 2.086 73 M HA -0.139 4.341 4.480 -0.000 0.000 0.261 73 M C 2.331 178.618 176.300 -0.021 0.000 1.067 73 M CA 1.763 57.085 55.300 0.037 0.000 1.116 73 M CB -0.279 32.335 32.600 0.023 0.000 1.348 73 M HN 0.285 nan 8.290 nan 0.000 0.407 74 A N 0.407 123.188 122.820 -0.066 0.000 2.024 74 A HA -0.058 4.262 4.320 -0.000 0.000 0.220 74 A C 2.285 179.625 177.584 -0.406 0.000 1.164 74 A CA 1.851 53.706 52.037 -0.303 0.000 0.643 74 A CB -1.439 17.268 19.000 -0.489 0.000 0.806 74 A HN 0.589 nan 8.150 nan 0.000 0.451 75 G N -0.455 108.269 108.800 -0.127 0.000 2.404 75 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.215 75 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.215 75 G C 1.751 176.649 174.900 -0.002 0.000 1.174 75 G CA 0.735 45.843 45.100 0.012 0.000 0.780 75 G HN 0.560 nan 8.290 nan 0.000 0.537 76 R N 0.296 120.806 120.500 0.016 0.000 2.081 76 R HA -0.034 4.306 4.340 -0.000 0.000 0.235 76 R C 2.640 178.927 176.300 -0.023 0.000 1.131 76 R CA 1.140 57.247 56.100 0.012 0.000 0.960 76 R CB -0.189 30.122 30.300 0.018 0.000 0.856 76 R HN 0.164 nan 8.270 nan 0.000 0.436 77 K N 0.921 121.286 120.400 -0.059 0.000 2.020 77 K HA -0.146 4.174 4.320 -0.000 0.000 0.212 77 K C 2.126 178.685 176.600 -0.068 0.000 1.050 77 K CA 1.471 57.715 56.287 -0.070 0.000 0.929 77 K CB -0.409 32.028 32.500 -0.105 0.000 0.714 77 K HN 0.265 nan 8.250 nan 0.000 0.443 78 I N 0.865 121.373 120.570 -0.103 0.000 2.315 78 I HA -0.200 3.970 4.170 -0.000 0.000 0.248 78 I C 2.467 178.573 176.117 -0.019 0.000 1.117 78 I CA 0.861 62.121 61.300 -0.067 0.000 1.404 78 I CB -0.406 37.539 38.000 -0.092 0.000 1.071 78 I HN 0.046 nan 8.210 nan 0.000 0.419 79 A N 0.731 123.546 122.820 -0.008 0.000 1.933 79 A HA -0.226 4.094 4.320 -0.000 0.000 0.218 79 A C 2.198 179.787 177.584 0.008 0.000 1.175 79 A CA 1.719 53.763 52.037 0.013 0.000 0.628 79 A CB -0.525 18.491 19.000 0.026 0.000 0.814 79 A HN 0.441 nan 8.150 nan 0.000 0.444 80 E N -1.235 118.965 120.200 -0.001 0.000 2.208 80 E HA -0.088 4.262 4.350 -0.000 0.000 0.193 80 E C 1.947 178.546 176.600 -0.001 0.000 0.988 80 E CA 0.956 57.356 56.400 -0.001 0.000 0.828 80 E CB -0.164 29.533 29.700 -0.006 0.000 0.763 80 E HN 0.702 nan 8.360 nan 0.000 0.478 81 M N 0.094 119.691 119.600 -0.005 0.000 2.319 81 M HA -0.025 4.455 4.480 -0.000 0.000 0.265 81 M C 1.958 178.263 176.300 0.009 0.000 1.068 81 M CA 0.895 56.194 55.300 -0.001 0.000 1.118 81 M CB 0.190 32.785 32.600 -0.007 0.000 1.395 81 M HN 0.095 nan 8.290 nan 0.000 0.435 82 A N -0.032 122.796 122.820 0.013 0.000 2.167 82 A HA -0.059 4.261 4.320 -0.000 0.000 0.214 82 A C 1.829 179.422 177.584 0.015 0.000 1.151 82 A CA 0.852 52.901 52.037 0.020 0.000 0.735 82 A CB -0.387 18.628 19.000 0.025 0.000 0.802 82 A HN 0.496 nan 8.150 nan 0.000 0.467 83 K N -0.151 120.255 120.400 0.010 0.000 2.432 83 K HA -0.033 4.287 4.320 -0.000 0.000 0.196 83 K C 0.909 177.511 176.600 0.004 0.000 1.038 83 K CA 0.888 57.179 56.287 0.007 0.000 0.986 83 K CB 0.159 32.663 32.500 0.006 0.000 0.782 83 K HN 0.429 nan 8.250 nan 0.000 0.485 84 E N 0.083 120.285 120.200 0.003 0.000 2.290 84 E HA 0.026 4.376 4.350 -0.000 0.000 0.197 84 E C 0.648 177.247 176.600 -0.003 0.000 0.948 84 E CA 0.397 56.797 56.400 0.000 0.000 0.895 84 E CB 0.798 30.498 29.700 0.001 0.000 0.865 84 E HN 0.186 nan 8.360 nan 0.000 0.486 85 S N 0.183 115.883 115.700 0.001 0.000 2.611 85 S HA 0.432 4.902 4.470 -0.000 0.000 0.268 85 S C -3.021 171.581 174.600 0.003 0.000 1.156 85 S CA -1.468 56.727 58.200 -0.007 0.000 0.817 85 S CB 1.926 65.120 63.200 -0.009 0.000 1.122 85 S HN -0.224 nan 8.310 nan 0.000 0.466 86 P HA 0.298 nan 4.420 nan 0.000 0.271 86 P C -0.766 176.601 177.300 0.112 0.000 1.233 86 P CA -0.112 62.993 63.100 0.008 0.000 0.764 86 P CB 0.538 32.161 31.700 -0.128 0.000 0.825 87 V N 3.584 123.588 119.914 0.150 0.000 2.532 87 V HA 0.552 4.672 4.120 -0.000 0.000 0.295 87 V C 0.657 176.859 176.094 0.181 0.000 1.041 87 V CA -0.674 61.721 62.300 0.158 0.000 0.926 87 V CB 1.554 33.427 31.823 0.083 0.000 0.992 87 V HN 0.660 nan 8.190 nan 0.000 0.457 88 A N 4.500 127.392 122.820 0.120 0.000 2.508 88 A HA 0.661 4.981 4.320 -0.000 0.000 0.336 88 A C -0.534 177.038 177.584 -0.020 0.000 1.360 88 A CA -0.432 51.578 52.037 -0.045 0.000 0.841 88 A CB 0.476 19.349 19.000 -0.212 0.000 1.136 88 A HN 0.655 nan 8.150 nan 0.000 0.489 89 V N 2.636 122.549 119.914 -0.001 0.000 2.405 89 V HA 0.094 4.214 4.120 -0.000 0.000 0.264 89 V C 0.145 176.241 176.094 0.003 0.000 1.048 89 V CA -0.210 62.111 62.300 0.036 0.000 0.966 89 V CB 0.699 32.576 31.823 0.090 0.000 1.015 89 V HN 0.861 nan 8.190 nan 0.000 0.477 90 D N 4.063 124.467 120.400 0.007 0.000 2.316 90 D HA 0.505 5.145 4.640 -0.000 0.000 0.245 90 D C 0.154 176.435 176.300 -0.032 0.000 1.171 90 D CA 0.376 54.351 54.000 -0.041 0.000 0.856 90 D CB 1.095 41.874 40.800 -0.035 0.000 1.090 90 D HN 0.699 nan 8.370 nan 0.000 0.476 91 T N 2.294 116.763 114.554 -0.142 0.000 2.626 91 T HA 0.292 4.642 4.350 -0.000 0.000 0.285 91 T C -1.652 172.761 174.700 -0.479 0.000 1.194 91 T CA -0.547 61.438 62.100 -0.192 0.000 1.112 91 T CB 0.466 69.258 68.868 -0.126 0.000 1.714 91 T HN 0.415 nan 8.240 nan 0.000 0.457 92 H N 0.581 119.594 119.070 -0.095 0.000 2.679 92 H HA 0.459 5.015 4.556 -0.000 0.000 0.360 92 H C 0.687 175.998 175.328 -0.029 0.000 1.105 92 H CA -0.412 55.607 56.048 -0.048 0.000 1.196 92 H CB 2.164 31.923 29.762 -0.005 0.000 1.636 92 H HN 0.527 nan 8.280 nan 0.000 0.531 93 S N 1.869 117.642 115.700 0.122 0.000 2.368 93 S HA -0.072 4.398 4.470 -0.000 0.000 0.225 93 S C 0.808 175.521 174.600 0.189 0.000 1.030 93 S CA 1.754 60.057 58.200 0.173 0.000 0.999 93 S CB 0.145 63.386 63.200 0.069 0.000 0.844 93 S HN 0.850 nan 8.310 nan 0.000 0.459 94 T N -1.302 113.374 114.554 0.203 0.000 2.923 94 T HA 0.642 4.992 4.350 -0.000 0.000 0.311 94 T C -1.108 173.785 174.700 0.321 0.000 1.183 94 T CA -0.875 61.363 62.100 0.231 0.000 1.020 94 T CB 1.633 70.632 68.868 0.220 0.000 1.165 94 T HN -0.098 nan 8.240 nan 0.000 0.482 95 V N 2.208 122.233 119.914 0.185 0.000 2.472 95 V HA 0.628 4.748 4.120 -0.000 0.000 0.290 95 V C 0.651 176.756 176.094 0.018 0.000 1.037 95 V CA -0.790 61.556 62.300 0.077 0.000 0.908 95 V CB 1.746 33.561 31.823 -0.014 0.000 0.985 95 V HN 1.075 nan 8.190 nan 0.000 0.454 96 S N 3.512 119.152 115.700 -0.100 0.000 2.411 96 S HA 0.416 4.886 4.470 -0.000 0.000 0.304 96 S C 0.206 174.686 174.600 -0.200 0.000 1.098 96 S CA -0.352 57.680 58.200 -0.281 0.000 1.068 96 S CB -0.166 62.812 63.200 -0.370 0.000 1.032 96 S HN 1.046 nan 8.310 nan 0.000 0.511 97 T N 3.031 117.461 114.554 -0.206 0.000 2.950 97 T HA 0.566 4.916 4.350 -0.000 0.000 0.288 97 T C -2.139 172.466 174.700 -0.158 0.000 1.035 97 T CA -1.991 60.027 62.100 -0.136 0.000 1.028 97 T CB 1.154 69.974 68.868 -0.081 0.000 1.109 97 T HN 0.179 nan 8.240 nan 0.000 0.514 98 P HA -0.010 nan 4.420 nan 0.000 0.219 98 P C 1.020 178.257 177.300 -0.105 0.000 1.146 98 P CA 0.850 63.891 63.100 -0.098 0.000 0.808 98 P CB 0.125 31.788 31.700 -0.061 0.000 0.779 99 K N -0.902 119.441 120.400 -0.095 0.000 2.417 99 K HA 0.350 4.670 4.320 -0.000 0.000 0.196 99 K C 1.164 177.693 176.600 -0.118 0.000 1.023 99 K CA 0.434 56.672 56.287 -0.081 0.000 1.122 99 K CB 0.015 32.489 32.500 -0.043 0.000 0.850 99 K HN 0.200 nan 8.250 nan 0.000 0.521 100 G N 0.575 109.251 108.800 -0.207 0.000 2.409 100 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.421 100 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.421 100 G C -1.501 173.180 174.900 -0.365 0.000 1.259 100 G CA -1.080 43.818 45.100 -0.336 0.000 1.011 100 G HN 0.035 nan 8.290 nan 0.000 0.497 101 Y N -0.310 119.947 120.300 -0.071 0.000 2.480 101 Y HA 0.490 5.040 4.550 -0.000 0.000 0.341 101 Y C 0.944 176.830 175.900 -0.023 0.000 1.031 101 Y CA -0.229 57.830 58.100 -0.068 0.000 1.295 101 Y CB 1.065 39.499 38.460 -0.043 0.000 1.162 101 Y HN 0.586 nan 8.280 nan 0.000 0.523 102 L N 8.125 129.412 121.223 0.106 0.000 2.260 102 L HA 0.497 4.837 4.340 -0.000 0.000 0.289 102 L C -2.390 174.534 176.870 0.089 0.000 1.057 102 L CA -2.465 52.421 54.840 0.077 0.000 0.811 102 L CB 0.656 42.742 42.059 0.045 0.000 1.184 102 L HN 0.333 nan 8.230 nan 0.000 0.429 103 P HA 0.054 nan 4.420 nan 0.000 0.267 103 P C 0.542 177.854 177.300 0.021 0.000 1.209 103 P CA 0.102 63.251 63.100 0.081 0.000 0.763 103 P CB 1.019 32.755 31.700 0.060 0.000 0.816 104 G N 3.504 112.325 108.800 0.036 0.000 2.422 104 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.218 104 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.218 104 G C 0.672 175.376 174.900 -0.327 0.000 1.140 104 G CA 0.218 45.232 45.100 -0.142 0.000 0.775 104 G HN 0.496 nan 8.290 nan 0.000 0.545 105 L N 2.333 123.368 121.223 -0.314 0.000 2.556 105 L HA 0.299 4.639 4.340 -0.000 0.000 0.243 105 L C -2.290 174.314 176.870 -0.444 0.000 1.331 105 L CA -1.820 52.691 54.840 -0.548 0.000 0.927 105 L CB 1.653 43.096 42.059 -1.027 0.000 1.219 105 L HN -0.036 nan 8.230 nan 0.000 0.490 106 P HA -0.005 nan 4.420 nan 0.000 0.271 106 P C 0.987 177.857 177.300 -0.717 0.000 1.233 106 P CA 0.056 62.761 63.100 -0.659 0.000 0.789 106 P CB 1.306 32.323 31.700 -1.139 0.000 0.951 107 S N 1.385 116.794 115.700 -0.484 0.000 2.425 107 S HA -0.225 4.245 4.470 -0.000 0.000 0.256 107 S C 1.630 176.181 174.600 -0.083 0.000 1.101 107 S CA 2.600 60.703 58.200 -0.163 0.000 1.188 107 S CB -1.172 62.070 63.200 0.070 0.000 1.085 107 S HN 0.709 nan 8.310 nan 0.000 0.439 108 W N 0.879 122.201 121.300 0.036 0.000 2.402 108 W HA 0.094 4.754 4.660 -0.000 0.000 0.286 108 W C 1.784 178.322 176.519 0.030 0.000 1.221 108 W CA 0.869 58.233 57.345 0.032 0.000 1.257 108 W CB -0.999 28.482 29.460 0.035 0.000 1.120 108 W HN 0.068 nan 8.180 nan 0.000 0.551 109 V N 1.974 121.739 119.914 -0.248 0.000 2.488 109 V HA -0.238 3.882 4.120 -0.000 0.000 0.246 109 V C 2.536 178.576 176.094 -0.091 0.000 1.046 109 V CA 1.507 63.762 62.300 -0.075 0.000 1.053 109 V CB -0.903 30.841 31.823 -0.132 0.000 0.679 109 V HN 0.307 nan 8.190 nan 0.000 0.458 110 L N 0.397 121.502 121.223 -0.197 0.000 2.042 110 L HA -0.261 4.079 4.340 -0.000 0.000 0.210 110 L C 2.300 179.131 176.870 -0.065 0.000 1.076 110 L CA 2.249 56.979 54.840 -0.183 0.000 0.749 110 L CB -0.498 41.447 42.059 -0.190 0.000 0.893 110 L HN 0.510 nan 8.230 nan 0.000 0.432 111 N N -0.951 117.742 118.700 -0.011 0.000 2.244 111 N HA -0.189 4.551 4.740 -0.000 0.000 0.183 111 N C 1.521 177.055 175.510 0.039 0.000 1.016 111 N CA 0.969 54.037 53.050 0.030 0.000 0.866 111 N CB 0.058 38.584 38.487 0.066 0.000 0.980 111 N HN 0.440 nan 8.380 nan 0.000 0.430 112 E N 1.161 121.393 120.200 0.054 0.000 2.028 112 E HA -0.120 4.229 4.350 -0.000 0.000 0.191 112 E C 1.971 178.593 176.600 0.038 0.000 0.988 112 E CA 0.872 57.307 56.400 0.058 0.000 0.799 112 E CB -0.106 29.644 29.700 0.083 0.000 0.755 112 E HN 0.334 nan 8.360 nan 0.000 0.447 113 L N 0.572 121.812 121.223 0.029 0.000 2.156 113 L HA -0.062 4.278 4.340 -0.000 0.000 0.208 113 L C 0.689 177.565 176.870 0.009 0.000 1.095 113 L CA 0.209 55.062 54.840 0.022 0.000 0.770 113 L CB -0.716 41.354 42.059 0.020 0.000 0.914 113 L HN 0.215 nan 8.230 nan 0.000 0.439 114 N N 0.269 118.968 118.700 -0.003 0.000 2.666 114 N HA -0.126 4.614 4.740 -0.000 0.000 0.274 114 N C -2.221 173.290 175.510 0.003 0.000 1.043 114 N CA -0.041 53.009 53.050 0.000 0.000 0.782 114 N CB -0.372 38.123 38.487 0.013 0.000 0.912 114 N HN 0.211 nan 8.380 nan 0.000 0.556 115 P HA 0.136 nan 4.420 nan 0.000 0.274 115 P C -0.295 177.012 177.300 0.012 0.000 1.231 115 P CA -0.028 63.072 63.100 -0.001 0.000 0.790 115 P CB 0.874 32.559 31.700 -0.024 0.000 0.951 116 D N 0.279 120.692 120.400 0.022 0.000 2.388 116 D HA 0.118 4.758 4.640 -0.000 0.000 0.208 116 D C 0.236 176.549 176.300 0.022 0.000 1.035 116 D CA 0.730 54.745 54.000 0.025 0.000 0.875 116 D CB 0.530 41.351 40.800 0.035 0.000 0.984 116 D HN 0.166 nan 8.370 nan 0.000 0.508 117 L N 1.111 122.344 121.223 0.017 0.000 2.455 117 L HA 0.379 4.719 4.340 -0.000 0.000 0.264 117 L C -1.921 174.947 176.870 -0.004 0.000 0.968 117 L CA -0.588 54.256 54.840 0.007 0.000 0.827 117 L CB 2.486 44.548 42.059 0.006 0.000 1.317 117 L HN -0.271 nan 8.230 nan 0.000 0.407 118 I N 6.272 126.842 120.570 0.000 0.000 2.410 118 I HA 0.408 4.578 4.170 -0.000 0.000 0.286 118 I C -0.457 175.649 176.117 -0.017 0.000 1.009 118 I CA -0.295 61.007 61.300 0.003 0.000 1.111 118 I CB 1.533 39.565 38.000 0.054 0.000 1.262 118 I HN 0.549 nan 8.210 nan 0.000 0.443 119 I N 6.345 126.892 120.570 -0.039 0.000 2.354 119 I HA 0.384 4.554 4.170 -0.000 0.000 0.292 119 I C -0.251 175.831 176.117 -0.057 0.000 0.989 119 I CA -0.825 60.444 61.300 -0.052 0.000 1.188 119 I CB 2.100 40.058 38.000 -0.070 0.000 1.342 119 I HN 0.132 nan 8.210 nan 0.000 0.457 120 V N 7.486 127.366 119.914 -0.057 0.000 2.334 120 V HA 0.291 4.411 4.120 -0.000 0.000 0.281 120 V C -0.035 176.018 176.094 -0.068 0.000 1.016 120 V CA -0.649 61.611 62.300 -0.067 0.000 0.832 120 V CB 1.772 33.553 31.823 -0.071 0.000 0.999 120 V HN 0.378 nan 8.190 nan 0.000 0.439 121 V N 5.881 125.752 119.914 -0.072 0.000 2.370 121 V HA 0.475 4.595 4.120 -0.000 0.000 0.279 121 V C 0.139 176.195 176.094 -0.062 0.000 1.029 121 V CA -0.346 61.916 62.300 -0.063 0.000 0.870 121 V CB 1.240 33.025 31.823 -0.063 0.000 0.984 121 V HN 0.953 nan 8.190 nan 0.000 0.451 122 E N 2.331 122.499 120.200 -0.053 0.000 2.404 122 E HA 0.842 5.192 4.350 -0.000 0.000 0.264 122 E C -0.575 176.005 176.600 -0.035 0.000 0.946 122 E CA -0.746 55.624 56.400 -0.048 0.000 0.806 122 E CB 2.557 32.226 29.700 -0.052 0.000 1.334 122 E HN 0.619 nan 8.360 nan 0.000 0.429 123 T N -0.554 113.984 114.554 -0.027 0.000 2.654 123 T HA 0.206 4.556 4.350 -0.000 0.000 0.303 123 T C -1.350 173.344 174.700 -0.010 0.000 1.656 123 T CA -0.362 61.727 62.100 -0.017 0.000 0.971 123 T CB 0.833 69.692 68.868 -0.014 0.000 1.811 123 T HN 0.641 nan 8.240 nan 0.000 0.483 124 T N -0.180 114.371 114.554 -0.004 0.000 2.868 124 T HA 0.470 4.820 4.350 -0.000 0.000 0.292 124 T C 1.721 176.427 174.700 0.009 0.000 1.028 124 T CA 0.298 62.400 62.100 0.003 0.000 1.059 124 T CB 0.699 69.569 68.868 0.004 0.000 0.991 124 T HN 0.939 nan 8.240 nan 0.000 0.531 125 G N 0.753 109.563 108.800 0.017 0.000 2.432 125 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.219 125 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.219 125 G C 1.164 176.076 174.900 0.020 0.000 1.135 125 G CA 0.513 45.628 45.100 0.025 0.000 0.767 125 G HN 0.798 nan 8.290 nan 0.000 0.550 126 D N 0.826 121.236 120.400 0.015 0.000 2.104 126 D HA -0.093 4.547 4.640 -0.000 0.000 0.194 126 D C 2.413 178.720 176.300 0.010 0.000 0.994 126 D CA 1.079 55.087 54.000 0.012 0.000 0.830 126 D CB -0.234 40.572 40.800 0.009 0.000 0.959 126 D HN 0.453 nan 8.370 nan 0.000 0.452 127 E N 0.129 120.334 120.200 0.008 0.000 2.106 127 E HA -0.096 4.254 4.350 -0.000 0.000 0.192 127 E C 2.404 179.008 176.600 0.008 0.000 0.984 127 E CA 0.381 56.784 56.400 0.006 0.000 0.806 127 E CB -0.007 29.695 29.700 0.002 0.000 0.750 127 E HN 0.323 nan 8.360 nan 0.000 0.458 128 I N 0.749 121.326 120.570 0.011 0.000 2.315 128 I HA -0.233 3.937 4.170 -0.000 0.000 0.248 128 I C 2.402 178.531 176.117 0.019 0.000 1.117 128 I CA 0.397 61.706 61.300 0.014 0.000 1.404 128 I CB -0.075 37.936 38.000 0.018 0.000 1.071 128 I HN 0.134 nan 8.210 nan 0.000 0.419 129 L N 0.542 121.777 121.223 0.020 0.000 2.027 129 L HA -0.196 4.144 4.340 -0.000 0.000 0.206 129 L C 2.411 179.289 176.870 0.014 0.000 1.074 129 L CA 1.809 56.661 54.840 0.019 0.000 0.745 129 L CB -0.620 41.450 42.059 0.019 0.000 0.898 129 L HN 0.195 nan 8.230 nan 0.000 0.433 130 M N -1.089 118.518 119.600 0.011 0.000 2.202 130 M HA -0.246 4.234 4.480 -0.000 0.000 0.262 130 M C 2.345 178.650 176.300 0.008 0.000 1.063 130 M CA 1.648 56.953 55.300 0.008 0.000 1.097 130 M CB -0.132 32.472 32.600 0.007 0.000 1.382 130 M HN 0.265 nan 8.290 nan 0.000 0.413 131 R N -0.458 120.047 120.500 0.008 0.000 2.073 131 R HA -0.064 4.276 4.340 -0.000 0.000 0.229 131 R C 2.195 178.501 176.300 0.009 0.000 1.120 131 R CA 1.388 57.492 56.100 0.007 0.000 0.967 131 R CB -0.296 30.008 30.300 0.007 0.000 0.862 131 R HN 0.436 nan 8.270 nan 0.000 0.436 132 R N -0.067 120.440 120.500 0.012 0.000 2.152 132 R HA -0.078 4.262 4.340 -0.000 0.000 0.232 132 R C 2.049 178.355 176.300 0.009 0.000 1.117 132 R CA 1.159 57.267 56.100 0.013 0.000 0.981 132 R CB -0.194 30.117 30.300 0.018 0.000 0.870 132 R HN 0.100 nan 8.270 nan 0.000 0.451 133 M N 0.293 119.898 119.600 0.009 0.000 2.296 133 M HA -0.102 4.378 4.480 -0.000 0.000 0.265 133 M C 1.796 178.099 176.300 0.005 0.000 1.064 133 M CA 1.544 56.848 55.300 0.007 0.000 1.109 133 M CB 0.247 32.851 32.600 0.007 0.000 1.396 133 M HN 0.056 nan 8.290 nan 0.000 0.430 134 S N -2.270 113.433 115.700 0.005 0.000 2.524 134 S HA 0.115 4.585 4.470 -0.000 0.000 0.215 134 S C 0.521 175.123 174.600 0.003 0.000 0.986 134 S CA -0.479 57.723 58.200 0.004 0.000 0.911 134 S CB -0.196 63.006 63.200 0.003 0.000 0.805 134 S HN 0.362 nan 8.310 nan 0.000 0.501 135 D N 2.264 122.667 120.400 0.004 0.000 2.336 135 D HA 0.198 4.838 4.640 -0.000 0.000 0.249 135 D C 0.549 176.850 176.300 0.001 0.000 1.213 135 D CA 0.023 54.025 54.000 0.003 0.000 0.870 135 D CB 0.856 41.659 40.800 0.004 0.000 1.076 135 D HN 0.112 nan 8.370 nan 0.000 0.483 136 E N 1.956 122.156 120.200 0.000 0.000 2.476 136 E HA 0.006 4.356 4.350 -0.000 0.000 0.199 136 E C 1.328 177.926 176.600 -0.002 0.000 1.021 136 E CA 0.239 56.639 56.400 -0.000 0.000 0.907 136 E CB 0.395 30.096 29.700 0.001 0.000 0.974 136 E HN 0.468 nan 8.360 nan 0.000 0.489 137 T N 1.070 115.622 114.554 -0.004 0.000 2.915 137 T HA -0.006 4.344 4.350 -0.000 0.000 0.269 137 T C 0.958 175.650 174.700 -0.014 0.000 1.071 137 T CA 0.991 63.087 62.100 -0.007 0.000 1.132 137 T CB 0.232 69.095 68.868 -0.007 0.000 0.878 137 T HN 0.019 nan 8.240 nan 0.000 0.479 138 R N -0.164 120.329 120.500 -0.012 0.000 2.836 138 R HA 0.564 4.904 4.340 -0.000 0.000 0.269 138 R C -1.495 174.798 176.300 -0.011 0.000 1.010 138 R CA -0.826 55.264 56.100 -0.017 0.000 0.930 138 R CB 2.019 32.308 30.300 -0.018 0.000 1.218 138 R HN -0.114 nan 8.270 nan 0.000 0.473 139 V N 3.266 123.171 119.914 -0.015 0.000 2.356 139 V HA 0.243 4.363 4.120 -0.000 0.000 0.258 139 V C 0.153 176.243 176.094 -0.007 0.000 1.065 139 V CA -0.310 61.983 62.300 -0.010 0.000 0.935 139 V CB 0.264 32.080 31.823 -0.012 0.000 1.061 139 V HN 0.492 nan 8.190 nan 0.000 0.484 140 R N 2.437 122.936 120.500 -0.001 0.000 2.553 140 R HA 0.440 4.780 4.340 -0.000 0.000 0.263 140 R C 0.586 176.888 176.300 0.004 0.000 1.066 140 R CA -0.681 55.422 56.100 0.005 0.000 1.135 140 R CB 0.438 30.746 30.300 0.012 0.000 1.148 140 R HN 0.474 nan 8.270 nan 0.000 0.558 141 D N 1.249 121.654 120.400 0.008 0.000 2.339 141 D HA 0.048 4.688 4.640 -0.000 0.000 0.217 141 D C 0.053 176.357 176.300 0.006 0.000 1.050 141 D CA 0.158 54.159 54.000 0.002 0.000 0.856 141 D CB -0.261 40.539 40.800 -0.001 0.000 0.922 141 D HN 0.494 nan 8.370 nan 0.000 0.518 142 L N -0.636 120.594 121.223 0.012 0.000 4.105 142 L HA -0.217 4.123 4.340 -0.000 0.000 0.484 142 L C -0.681 176.196 176.870 0.012 0.000 1.129 142 L CA 0.313 55.160 54.840 0.012 0.000 0.657 142 L CB -1.245 40.818 42.059 0.007 0.000 1.409 142 L HN -0.142 nan 8.230 nan 0.000 0.770 143 D N 1.180 121.592 120.400 0.020 0.000 2.453 143 D HA 0.460 5.100 4.640 -0.000 0.000 0.282 143 D C 0.981 177.294 176.300 0.022 0.000 1.222 143 D CA 0.509 54.520 54.000 0.020 0.000 1.079 143 D CB 0.543 41.362 40.800 0.031 0.000 1.128 143 D HN 0.639 nan 8.370 nan 0.000 0.568 144 T N -3.707 110.862 114.554 0.025 0.000 2.944 144 T HA 0.542 4.892 4.350 -0.000 0.000 0.284 144 T C 1.086 175.806 174.700 0.033 0.000 1.010 144 T CA -0.417 61.697 62.100 0.023 0.000 1.025 144 T CB 1.613 70.491 68.868 0.018 0.000 1.079 144 T HN 0.287 nan 8.240 nan 0.000 0.516 145 A N 1.463 124.300 122.820 0.028 0.000 1.948 145 A HA -0.075 4.245 4.320 -0.000 0.000 0.220 145 A C 2.539 180.147 177.584 0.040 0.000 1.177 145 A CA 2.237 54.293 52.037 0.032 0.000 0.636 145 A CB -1.507 17.507 19.000 0.024 0.000 0.815 145 A HN 0.820 nan 8.150 nan 0.000 0.449 146 S N -0.836 114.885 115.700 0.035 0.000 2.368 146 S HA -0.111 4.359 4.470 -0.000 0.000 0.224 146 S C 2.049 176.681 174.600 0.054 0.000 1.029 146 S CA 1.719 59.941 58.200 0.037 0.000 0.988 146 S CB -0.443 62.771 63.200 0.023 0.000 0.838 146 S HN 0.719 nan 8.310 nan 0.000 0.462 147 T N 2.415 117.003 114.554 0.057 0.000 2.821 147 T HA 0.078 4.428 4.350 -0.000 0.000 0.267 147 T C 1.710 176.489 174.700 0.131 0.000 1.046 147 T CA 0.914 63.062 62.100 0.082 0.000 1.139 147 T CB -0.328 68.575 68.868 0.058 0.000 0.871 147 T HN 0.311 nan 8.240 nan 0.000 0.454 148 I N 1.000 121.637 120.570 0.113 0.000 2.286 148 I HA -0.123 4.047 4.170 -0.000 0.000 0.248 148 I C 2.633 178.825 176.117 0.124 0.000 1.115 148 I CA 1.041 62.422 61.300 0.135 0.000 1.392 148 I CB -0.293 37.758 38.000 0.086 0.000 1.065 148 I HN 0.180 nan 8.210 nan 0.000 0.418 149 E N 0.481 120.738 120.200 0.096 0.000 2.106 149 E HA -0.279 4.071 4.350 -0.000 0.000 0.192 149 E C 2.031 178.711 176.600 0.133 0.000 0.984 149 E CA 1.038 57.493 56.400 0.093 0.000 0.806 149 E CB -0.316 29.431 29.700 0.079 0.000 0.750 149 E HN 0.592 nan 8.360 nan 0.000 0.458 150 Q N 0.324 120.199 119.800 0.125 0.000 2.084 150 Q HA -0.215 4.125 4.340 -0.000 0.000 0.202 150 Q C 2.172 178.239 176.000 0.111 0.000 0.978 150 Q CA 1.471 57.338 55.803 0.105 0.000 0.844 150 Q CB -0.173 28.622 28.738 0.095 0.000 0.898 150 Q HN 0.490 nan 8.270 nan 0.000 0.426 151 H N -0.366 118.726 119.070 0.038 0.000 2.321 151 H HA -0.123 4.433 4.556 -0.000 0.000 0.300 151 H C 2.018 177.289 175.328 -0.095 0.000 1.087 151 H CA 1.481 57.489 56.048 -0.066 0.000 1.319 151 H CB 0.281 30.124 29.762 0.135 0.000 1.379 151 H HN 0.373 nan 8.280 nan 0.000 0.501 152 Q N -0.533 119.298 119.800 0.052 0.000 2.226 152 Q HA -0.156 4.184 4.340 -0.000 0.000 0.204 152 Q C 1.970 177.966 176.000 -0.006 0.000 0.975 152 Q CA 1.070 56.850 55.803 -0.039 0.000 0.866 152 Q CB -0.045 28.676 28.738 -0.029 0.000 0.915 152 Q HN 0.442 nan 8.270 nan 0.000 0.440 153 F N 0.971 120.864 119.950 -0.096 0.000 2.084 153 F HA -0.183 4.344 4.527 -0.000 0.000 0.296 153 F C 1.980 177.690 175.800 -0.151 0.000 1.111 153 F CA 1.201 59.139 58.000 -0.103 0.000 1.224 153 F CB -0.039 38.913 39.000 -0.079 0.000 0.991 153 F HN 0.007 nan 8.300 nan 0.000 0.471 154 M N 0.189 119.878 119.600 0.149 0.000 2.296 154 M HA -0.179 4.301 4.480 -0.000 0.000 0.265 154 M C 1.771 178.004 176.300 -0.113 0.000 1.064 154 M CA 1.310 56.578 55.300 -0.053 0.000 1.109 154 M CB -1.812 30.501 32.600 -0.479 0.000 1.396 154 M HN 0.319 nan 8.290 nan 0.000 0.430 155 N N -0.040 118.598 118.700 -0.103 0.000 2.188 155 N HA -0.116 4.624 4.740 -0.000 0.000 0.184 155 N C 1.834 177.256 175.510 -0.147 0.000 1.018 155 N CA 0.801 53.788 53.050 -0.104 0.000 0.858 155 N CB 0.034 38.452 38.487 -0.116 0.000 0.989 155 N HN 0.359 nan 8.380 nan 0.000 0.426 156 R N 0.443 120.840 120.500 -0.170 0.000 2.073 156 R HA -0.045 4.295 4.340 -0.000 0.000 0.234 156 R C 2.370 178.536 176.300 -0.223 0.000 1.134 156 R CA 1.115 57.091 56.100 -0.207 0.000 0.952 156 R CB -0.559 29.573 30.300 -0.279 0.000 0.850 156 R HN 0.341 nan 8.270 nan 0.000 0.433 157 C N 0.207 119.379 119.300 -0.213 0.000 2.413 157 C HA -0.135 4.325 4.460 -0.000 0.000 0.277 157 C C 2.977 177.822 174.990 -0.243 0.000 1.228 157 C CA 0.973 59.885 59.018 -0.177 0.000 1.731 157 C CB -1.055 26.645 27.740 -0.066 0.000 2.042 157 C HN 0.615 nan 8.230 nan 0.000 0.468 158 A N 0.452 123.095 122.820 -0.295 0.000 1.877 158 A HA 0.050 4.370 4.320 -0.000 0.000 0.216 158 A C 2.379 179.389 177.584 -0.957 0.000 1.186 158 A CA 2.234 53.940 52.037 -0.551 0.000 0.620 158 A CB -1.044 17.707 19.000 -0.416 0.000 0.822 158 A HN 0.600 nan 8.150 nan 0.000 0.443 159 A N -1.114 121.369 122.820 -0.563 0.000 1.883 159 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 159 A C 2.179 179.611 177.584 -0.254 0.000 1.186 159 A CA 2.357 54.190 52.037 -0.340 0.000 0.624 159 A CB -0.502 18.429 19.000 -0.115 0.000 0.822 159 A HN 0.522 nan 8.150 nan 0.000 0.444 160 M N -0.092 119.372 119.600 -0.227 0.000 2.296 160 M HA -0.036 4.444 4.480 -0.000 0.000 0.265 160 M C 2.080 178.295 176.300 -0.141 0.000 1.064 160 M CA 1.638 56.850 55.300 -0.146 0.000 1.109 160 M CB -0.493 32.026 32.600 -0.135 0.000 1.396 160 M HN 0.318 nan 8.290 nan 0.000 0.430 161 S N -0.859 114.697 115.700 -0.241 0.000 2.371 161 S HA -0.095 4.375 4.470 -0.000 0.000 0.224 161 S C 1.579 176.151 174.600 -0.047 0.000 1.029 161 S CA 0.959 59.057 58.200 -0.169 0.000 0.978 161 S CB -0.437 62.624 63.200 -0.231 0.000 0.833 161 S HN 0.506 nan 8.310 nan 0.000 0.466 162 Y N 1.830 122.102 120.300 -0.047 0.000 2.165 162 Y HA -0.053 4.497 4.550 -0.000 0.000 0.286 162 Y C 2.735 178.614 175.900 -0.035 0.000 1.155 162 Y CA 0.389 58.461 58.100 -0.047 0.000 1.164 162 Y CB -1.509 36.917 38.460 -0.057 0.000 0.978 162 Y HN 0.305 nan 8.280 nan 0.000 0.513 163 G N -0.446 108.422 108.800 0.114 0.000 2.418 163 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.217 163 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.217 163 G C 1.823 176.742 174.900 0.032 0.000 1.158 163 G CA 1.363 46.495 45.100 0.054 0.000 0.771 163 G HN 0.320 nan 8.290 nan 0.000 0.545 164 V N 0.666 120.590 119.914 0.017 0.000 2.515 164 V HA -0.040 4.080 4.120 -0.000 0.000 0.250 164 V C 2.823 178.932 176.094 0.025 0.000 1.058 164 V CA 1.149 63.455 62.300 0.011 0.000 1.064 164 V CB -0.236 31.584 31.823 -0.005 0.000 0.675 164 V HN 0.324 nan 8.190 nan 0.000 0.461 165 L N 0.325 121.574 121.223 0.043 0.000 2.095 165 L HA -0.081 4.259 4.340 -0.000 0.000 0.204 165 L C 2.626 179.520 176.870 0.041 0.000 1.080 165 L CA 1.981 56.849 54.840 0.047 0.000 0.759 165 L CB -0.675 41.424 42.059 0.068 0.000 0.914 165 L HN 0.554 nan 8.230 nan 0.000 0.439 166 T N -4.579 110.002 114.554 0.045 0.000 3.037 166 T HA 0.224 4.574 4.350 -0.000 0.000 0.251 166 T C 1.461 176.177 174.700 0.027 0.000 1.079 166 T CA 0.556 62.675 62.100 0.032 0.000 1.067 166 T CB 0.739 69.624 68.868 0.028 0.000 0.948 166 T HN 0.424 nan 8.240 nan 0.000 0.496 167 G N 1.420 110.236 108.800 0.027 0.000 2.176 167 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.253 167 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.253 167 G C 0.348 175.259 174.900 0.019 0.000 0.979 167 G CA -0.027 45.085 45.100 0.019 0.000 0.641 167 G HN 1.168 nan 8.290 nan 0.000 0.530 168 A N 0.366 123.201 122.820 0.026 0.000 2.425 168 A HA 0.673 4.993 4.320 -0.000 0.000 0.242 168 A C 1.042 178.637 177.584 0.019 0.000 1.077 168 A CA 1.211 53.263 52.037 0.024 0.000 0.781 168 A CB 0.172 19.191 19.000 0.031 0.000 1.020 168 A HN 1.780 nan 8.150 nan 0.000 0.494 169 T N -1.021 113.540 114.554 0.012 0.000 2.909 169 T HA 0.553 4.903 4.350 -0.000 0.000 0.286 169 T C -0.364 174.337 174.700 0.001 0.000 1.002 169 T CA -0.682 61.420 62.100 0.003 0.000 1.074 169 T CB 1.111 69.980 68.868 0.001 0.000 0.984 169 T HN 0.559 nan 8.240 nan 0.000 0.495 170 V N 2.724 122.632 119.914 -0.010 0.000 2.357 170 V HA 0.524 4.644 4.120 -0.000 0.000 0.284 170 V C -0.020 176.056 176.094 -0.030 0.000 1.018 170 V CA -0.882 61.407 62.300 -0.018 0.000 0.841 170 V CB 1.120 32.925 31.823 -0.030 0.000 0.991 170 V HN 0.954 nan 8.190 nan 0.000 0.437 171 K N 5.661 126.043 120.400 -0.030 0.000 2.240 171 K HA 0.592 4.912 4.320 -0.000 0.000 0.271 171 K C -0.939 175.634 176.600 -0.044 0.000 1.018 171 K CA -0.221 56.045 56.287 -0.035 0.000 0.874 171 K CB 0.898 33.380 32.500 -0.031 0.000 1.098 171 K HN 0.619 nan 8.250 nan 0.000 0.458 172 I N 5.218 125.759 120.570 -0.048 0.000 2.321 172 I HA 0.299 4.469 4.170 -0.000 0.000 0.291 172 I C -0.740 175.349 176.117 -0.047 0.000 0.998 172 I CA -1.152 60.115 61.300 -0.054 0.000 1.227 172 I CB 1.543 39.506 38.000 -0.063 0.000 1.368 172 I HN 0.239 nan 8.210 nan 0.000 0.466 173 V N 5.941 125.827 119.914 -0.047 0.000 2.540 173 V HA 0.306 4.426 4.120 -0.000 0.000 0.302 173 V C -0.249 175.822 176.094 -0.039 0.000 1.035 173 V CA -0.867 61.409 62.300 -0.040 0.000 0.873 173 V CB 1.853 33.652 31.823 -0.040 0.000 0.992 173 V HN 0.574 nan 8.190 nan 0.000 0.428 174 Q N 3.244 123.025 119.800 -0.033 0.000 2.279 174 Q HA 0.321 4.661 4.340 -0.000 0.000 0.256 174 Q C -0.322 175.662 176.000 -0.026 0.000 0.937 174 Q CA -0.156 55.630 55.803 -0.030 0.000 0.933 174 Q CB 1.174 29.897 28.738 -0.025 0.000 1.189 174 Q HN 0.707 nan 8.270 nan 0.000 0.417 175 N N 2.973 121.658 118.700 -0.026 0.000 2.976 175 N HA 0.112 4.852 4.740 -0.000 0.000 0.255 175 N C -0.978 174.522 175.510 -0.017 0.000 1.312 175 N CA -0.244 52.793 53.050 -0.022 0.000 0.897 175 N CB 0.449 38.921 38.487 -0.025 0.000 1.184 175 N HN 0.283 nan 8.380 nan 0.000 0.497 176 R N 1.181 121.673 120.500 -0.014 0.000 2.500 176 R HA 0.325 4.665 4.340 -0.000 0.000 0.275 176 R C -0.128 176.167 176.300 -0.008 0.000 1.051 176 R CA -0.874 55.220 56.100 -0.011 0.000 1.088 176 R CB 0.427 30.721 30.300 -0.010 0.000 1.063 176 R HN 0.392 nan 8.270 nan 0.000 0.511 177 N N 0.754 119.451 118.700 -0.006 0.000 2.356 177 N HA -0.020 4.720 4.740 -0.000 0.000 0.252 177 N C 1.148 176.656 175.510 -0.005 0.000 1.241 177 N CA 1.457 54.504 53.050 -0.005 0.000 0.861 177 N CB 0.351 38.837 38.487 -0.003 0.000 1.075 177 N HN 0.890 nan 8.380 nan 0.000 0.461 178 G N 0.946 109.744 108.800 -0.004 0.000 2.168 178 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.263 178 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.263 178 G C 0.275 175.172 174.900 -0.005 0.000 0.977 178 G CA 0.330 45.427 45.100 -0.004 0.000 0.659 178 G HN 0.533 nan 8.290 nan 0.000 0.533 179 L N -0.478 120.741 121.223 -0.006 0.000 3.393 179 L HA 0.343 4.683 4.340 -0.000 0.000 0.319 179 L C 1.895 178.759 176.870 -0.009 0.000 1.309 179 L CA -0.426 54.409 54.840 -0.008 0.000 0.962 179 L CB 0.438 42.492 42.059 -0.008 0.000 1.391 179 L HN 0.159 nan 8.230 nan 0.000 0.607 180 L N 0.325 121.543 121.223 -0.008 0.000 2.042 180 L HA -0.174 4.166 4.340 -0.000 0.000 0.210 180 L C 1.869 178.733 176.870 -0.010 0.000 1.076 180 L CA 2.083 56.917 54.840 -0.010 0.000 0.749 180 L CB -0.223 41.831 42.059 -0.009 0.000 0.893 180 L HN 0.253 nan 8.230 nan 0.000 0.432 181 D N -0.769 119.626 120.400 -0.007 0.000 2.116 181 D HA -0.233 4.407 4.640 -0.000 0.000 0.193 181 D C 2.212 178.508 176.300 -0.008 0.000 0.998 181 D CA 1.378 55.374 54.000 -0.006 0.000 0.836 181 D CB -0.115 40.683 40.800 -0.005 0.000 0.951 181 D HN 0.402 nan 8.370 nan 0.000 0.449 182 Q N 0.241 120.036 119.800 -0.008 0.000 2.084 182 Q HA 0.005 4.345 4.340 -0.000 0.000 0.202 182 Q C 2.091 178.084 176.000 -0.012 0.000 0.978 182 Q CA 1.563 57.361 55.803 -0.010 0.000 0.844 182 Q CB -0.401 28.331 28.738 -0.010 0.000 0.898 182 Q HN 0.296 nan 8.270 nan 0.000 0.426 183 A N -0.333 122.478 122.820 -0.014 0.000 1.898 183 A HA -0.130 4.190 4.320 -0.000 0.000 0.216 183 A C 2.273 179.845 177.584 -0.019 0.000 1.181 183 A CA 1.470 53.496 52.037 -0.019 0.000 0.620 183 A CB -0.738 18.250 19.000 -0.021 0.000 0.819 183 A HN 0.226 nan 8.150 nan 0.000 0.442 184 V N 0.237 120.142 119.914 -0.015 0.000 2.343 184 V HA -0.251 3.869 4.120 -0.000 0.000 0.247 184 V C 2.599 178.687 176.094 -0.010 0.000 1.051 184 V CA 2.442 64.733 62.300 -0.014 0.000 1.036 184 V CB -0.749 31.068 31.823 -0.010 0.000 0.654 184 V HN 0.779 nan 8.190 nan 0.000 0.451 185 E N 0.843 121.038 120.200 -0.008 0.000 2.051 185 E HA -0.271 4.079 4.350 -0.000 0.000 0.192 185 E C 2.183 178.779 176.600 -0.007 0.000 0.991 185 E CA 2.036 58.433 56.400 -0.005 0.000 0.799 185 E CB -0.338 29.359 29.700 -0.004 0.000 0.748 185 E HN 0.650 nan 8.360 nan 0.000 0.449 186 E N -0.358 119.835 120.200 -0.011 0.000 2.077 186 E HA -0.164 4.186 4.350 -0.000 0.000 0.193 186 E C 2.132 178.722 176.600 -0.016 0.000 0.989 186 E CA 1.216 57.608 56.400 -0.013 0.000 0.800 186 E CB -0.121 29.569 29.700 -0.018 0.000 0.746 186 E HN 0.343 nan 8.360 nan 0.000 0.452 187 L N 0.068 121.278 121.223 -0.022 0.000 2.093 187 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 187 L C 2.592 179.450 176.870 -0.021 0.000 1.085 187 L CA 1.319 56.140 54.840 -0.031 0.000 0.755 187 L CB -0.399 41.636 42.059 -0.041 0.000 0.904 187 L HN 0.177 nan 8.230 nan 0.000 0.435 188 T N -0.532 114.018 114.554 -0.007 0.000 2.746 188 T HA -0.175 4.175 4.350 -0.000 0.000 0.267 188 T C 1.611 176.324 174.700 0.021 0.000 1.039 188 T CA 1.792 63.899 62.100 0.012 0.000 1.142 188 T CB -0.398 68.478 68.868 0.014 0.000 0.866 188 T HN 0.429 nan 8.240 nan 0.000 0.444 189 N N 0.275 118.982 118.700 0.011 0.000 2.120 189 N HA -0.067 4.673 4.740 -0.000 0.000 0.188 189 N C 1.915 177.435 175.510 0.017 0.000 1.024 189 N CA 0.789 53.847 53.050 0.013 0.000 0.852 189 N CB -0.167 38.324 38.487 0.005 0.000 1.003 189 N HN 0.088 nan 8.380 nan 0.000 0.424 190 V N 1.207 121.126 119.914 0.007 0.000 2.548 190 V HA -0.048 4.072 4.120 -0.000 0.000 0.249 190 V C 1.663 177.772 176.094 0.024 0.000 1.055 190 V CA 1.288 63.593 62.300 0.007 0.000 1.065 190 V CB -0.181 31.636 31.823 -0.011 0.000 0.681 190 V HN 0.274 nan 8.190 nan 0.000 0.462 191 L N -0.143 121.097 121.223 0.027 0.000 2.418 191 L HA 0.110 4.450 4.340 -0.000 0.000 0.218 191 L C 1.859 178.847 176.870 0.198 0.000 1.125 191 L CA 0.326 55.211 54.840 0.074 0.000 0.835 191 L CB -0.346 41.699 42.059 -0.024 0.000 0.953 191 L HN 0.298 nan 8.230 nan 0.000 0.454 192 R N 0.000 120.571 120.500 0.119 0.000 2.786 192 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 192 R CA 0.000 56.158 56.100 0.097 0.000 0.921 192 R CB 0.000 30.331 30.300 0.052 0.000 0.687 192 R HN 0.000 nan 8.270 nan 0.000 0.535