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 3h6f_1_A DATA FIRST_RESID 9 DATA SEQUENCE PEQAMRERSE LARKGIARAK SVVALAYAGG VLFVAENPSR SLQKISELYD DATA SEQUENCE RVGFAAAGKF NEFDNLRRGG IQFADTRGYA YDRRDVTGRQ LANVYAQTLG DATA SEQUENCE TIFTEQAKPY EVELCVAEVA HYGETKRPEL YRITYDGSIA DEPHFVVMGG DATA SEQUENCE TTEPIANALK ESYAENASLT DALRIAVAAL RAGXXXXXXX XXXXLGVASL DATA SEQUENCE EVAVLDANRP RRAFRRITGS ALQALL 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 9 P HA 0.000 nan 4.420 nan 0.000 0.216 9 P C 0.000 177.310 177.300 0.016 0.000 1.155 9 P CA 0.000 63.104 63.100 0.007 0.000 0.800 9 P CB 0.000 31.705 31.700 0.009 0.000 0.726 10 E N 0.066 120.279 120.200 0.021 0.000 2.299 10 E HA -0.108 4.242 4.350 -0.000 0.000 0.193 10 E C 1.701 178.320 176.600 0.032 0.000 0.998 10 E CA 0.728 57.147 56.400 0.032 0.000 0.851 10 E CB 0.465 30.182 29.700 0.029 0.000 0.795 10 E HN 0.248 nan 8.360 nan 0.000 0.492 11 Q N 0.387 120.199 119.800 0.020 0.000 2.123 11 Q HA -0.004 4.336 4.340 -0.000 0.000 0.199 11 Q C 1.784 177.790 176.000 0.010 0.000 0.966 11 Q CA 1.572 57.385 55.803 0.016 0.000 0.845 11 Q CB -0.163 28.580 28.738 0.009 0.000 0.907 11 Q HN 0.275 nan 8.270 nan 0.000 0.439 12 A N 0.028 122.848 122.820 -0.001 0.000 1.898 12 A HA -0.143 4.177 4.320 -0.000 0.000 0.216 12 A C 2.044 179.610 177.584 -0.029 0.000 1.181 12 A CA 1.497 53.519 52.037 -0.025 0.000 0.620 12 A CB -0.497 18.480 19.000 -0.038 0.000 0.819 12 A HN 0.414 nan 8.150 nan 0.000 0.442 13 M N -1.056 118.554 119.600 0.017 0.000 2.159 13 M HA -0.093 4.387 4.480 -0.000 0.000 0.263 13 M C 2.283 178.672 176.300 0.149 0.000 1.063 13 M CA 1.398 56.753 55.300 0.092 0.000 1.110 13 M CB -0.795 31.886 32.600 0.133 0.000 1.374 13 M HN 0.455 nan 8.290 nan 0.000 0.411 14 R N -0.168 120.389 120.500 0.095 0.000 2.075 14 R HA -0.078 4.262 4.340 -0.000 0.000 0.226 14 R C 1.906 178.250 176.300 0.072 0.000 1.114 14 R CA 0.981 57.139 56.100 0.096 0.000 0.972 14 R CB 0.098 30.437 30.300 0.064 0.000 0.869 14 R HN 0.445 nan 8.270 nan 0.000 0.437 15 E N -0.254 119.966 120.200 0.034 0.000 2.152 15 E HA -0.152 4.197 4.350 -0.000 0.000 0.192 15 E C 2.074 178.672 176.600 -0.004 0.000 0.983 15 E CA 0.792 57.197 56.400 0.009 0.000 0.818 15 E CB 0.124 29.820 29.700 -0.007 0.000 0.758 15 E HN 0.244 nan 8.360 nan 0.000 0.467 16 R N 0.209 120.695 120.500 -0.022 0.000 2.073 16 R HA -0.037 4.303 4.340 -0.000 0.000 0.229 16 R C 2.577 178.922 176.300 0.076 0.000 1.120 16 R CA 1.082 57.139 56.100 -0.072 0.000 0.967 16 R CB -0.260 29.833 30.300 -0.345 0.000 0.862 16 R HN -0.024 nan 8.270 nan 0.000 0.436 17 S N 0.422 116.263 115.700 0.234 0.000 2.399 17 S HA -0.157 4.313 4.470 -0.000 0.000 0.231 17 S C 1.728 176.321 174.600 -0.011 0.000 1.022 17 S CA 1.346 59.720 58.200 0.290 0.000 0.983 17 S CB 0.013 63.461 63.200 0.414 0.000 0.803 17 S HN 0.188 nan 8.310 nan 0.000 0.480 18 E N 1.014 121.222 120.200 0.012 0.000 2.076 18 E HA 0.078 4.428 4.350 -0.000 0.000 0.190 18 E C 1.931 178.492 176.600 -0.064 0.000 0.979 18 E CA 0.638 57.024 56.400 -0.023 0.000 0.807 18 E CB -0.415 29.288 29.700 0.005 0.000 0.761 18 E HN 0.501 nan 8.360 nan 0.000 0.454 19 L N -0.339 120.851 121.223 -0.056 0.000 2.042 19 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 19 L C 2.109 178.923 176.870 -0.092 0.000 1.076 19 L CA 1.598 56.405 54.840 -0.055 0.000 0.749 19 L CB -0.261 41.776 42.059 -0.037 0.000 0.893 19 L HN 0.233 nan 8.230 nan 0.000 0.432 20 A N -0.545 122.170 122.820 -0.176 0.000 1.897 20 A HA -0.204 4.116 4.320 -0.000 0.000 0.215 20 A C 2.402 179.774 177.584 -0.353 0.000 1.181 20 A CA 1.335 53.200 52.037 -0.286 0.000 0.620 20 A CB -0.556 18.146 19.000 -0.496 0.000 0.821 20 A HN 0.408 nan 8.150 nan 0.000 0.443 21 R N 0.001 120.244 120.500 -0.429 0.000 2.096 21 R HA -0.115 4.225 4.340 -0.000 0.000 0.235 21 R C 1.934 178.184 176.300 -0.085 0.000 1.127 21 R CA 1.694 57.660 56.100 -0.223 0.000 0.968 21 R CB -0.185 30.043 30.300 -0.121 0.000 0.861 21 R HN 0.496 nan 8.270 nan 0.000 0.440 22 K N -1.109 119.246 120.400 -0.074 0.000 2.155 22 K HA -0.032 4.288 4.320 -0.000 0.000 0.203 22 K C 1.950 178.537 176.600 -0.021 0.000 1.052 22 K CA 1.133 57.400 56.287 -0.033 0.000 0.948 22 K CB -0.071 32.413 32.500 -0.026 0.000 0.728 22 K HN 0.299 nan 8.250 nan 0.000 0.448 23 G N 1.168 109.950 108.800 -0.030 0.000 2.421 23 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.217 23 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.217 23 G C 1.454 176.363 174.900 0.016 0.000 1.143 23 G CA 0.380 45.477 45.100 -0.005 0.000 0.784 23 G HN 0.117 nan 8.290 nan 0.000 0.541 24 I N 1.134 121.710 120.570 0.011 0.000 2.406 24 I HA -0.012 4.158 4.170 -0.000 0.000 0.249 24 I C 3.143 179.280 176.117 0.034 0.000 1.122 24 I CA 0.764 62.087 61.300 0.039 0.000 1.431 24 I CB -0.053 37.978 38.000 0.052 0.000 1.087 24 I HN 0.198 nan 8.210 nan 0.000 0.424 25 A N 0.730 123.562 122.820 0.020 0.000 2.015 25 A HA -0.133 4.187 4.320 -0.000 0.000 0.219 25 A C 2.310 179.907 177.584 0.020 0.000 1.163 25 A CA 1.289 53.339 52.037 0.020 0.000 0.646 25 A CB -0.445 18.563 19.000 0.014 0.000 0.806 25 A HN 0.306 nan 8.150 nan 0.000 0.448 26 R N -0.852 119.660 120.500 0.020 0.000 2.276 26 R HA 0.300 4.639 4.340 -0.000 0.000 0.196 26 R C 0.769 177.088 176.300 0.032 0.000 0.961 26 R CA 0.420 56.532 56.100 0.021 0.000 1.024 26 R CB -0.010 30.300 30.300 0.016 0.000 0.940 26 R HN 0.480 nan 8.270 nan 0.000 0.480 27 A N 0.920 123.766 122.820 0.044 0.000 2.264 27 A HA 0.363 4.683 4.320 -0.000 0.000 0.304 27 A C -0.422 177.193 177.584 0.052 0.000 1.100 27 A CA -0.554 51.520 52.037 0.062 0.000 0.839 27 A CB 0.607 19.665 19.000 0.096 0.000 1.121 27 A HN 0.085 nan 8.150 nan 0.000 0.496 28 K N 0.447 120.882 120.400 0.059 0.000 2.276 28 K HA 0.330 4.650 4.320 -0.000 0.000 0.259 28 K C -0.031 176.589 176.600 0.034 0.000 1.001 28 K CA 0.104 56.417 56.287 0.044 0.000 0.927 28 K CB 0.453 32.982 32.500 0.049 0.000 0.969 28 K HN 0.622 nan 8.250 nan 0.000 0.490 29 S N 0.592 116.304 115.700 0.021 0.000 2.616 29 S HA 0.417 4.887 4.470 -0.000 0.000 0.277 29 S C -0.661 173.943 174.600 0.007 0.000 1.234 29 S CA -0.950 57.257 58.200 0.011 0.000 1.028 29 S CB 1.249 64.454 63.200 0.008 0.000 0.988 29 S HN 0.275 nan 8.310 nan 0.000 0.522 30 V N 2.407 122.319 119.914 -0.002 0.000 2.686 30 V HA 0.623 4.743 4.120 -0.000 0.000 0.306 30 V C -0.502 175.607 176.094 0.025 0.000 1.065 30 V CA -0.880 61.423 62.300 0.005 0.000 0.894 30 V CB 1.645 33.445 31.823 -0.038 0.000 1.004 30 V HN 0.765 nan 8.190 nan 0.000 0.424 31 V N 0.898 120.842 119.914 0.050 0.000 2.680 31 V HA 1.052 5.172 4.120 -0.000 0.000 0.309 31 V C -0.116 176.034 176.094 0.093 0.000 1.052 31 V CA -0.849 61.482 62.300 0.052 0.000 0.908 31 V CB 1.703 33.527 31.823 0.001 0.000 1.001 31 V HN 1.293 nan 8.190 nan 0.000 0.431 32 A N 5.366 128.233 122.820 0.078 0.000 2.353 32 A HA 0.941 5.260 4.320 -0.000 0.000 0.299 32 A C -0.942 176.636 177.584 -0.010 0.000 1.089 32 A CA -0.580 51.458 52.037 0.002 0.000 0.736 32 A CB 1.229 20.271 19.000 0.070 0.000 1.195 32 A HN 1.867 nan 8.150 nan 0.000 0.447 33 L N -0.035 121.164 121.223 -0.040 0.000 2.393 33 L HA 0.985 5.325 4.340 -0.000 0.000 0.260 33 L C -0.029 176.918 176.870 0.127 0.000 1.002 33 L CA -0.936 53.955 54.840 0.085 0.000 0.818 33 L CB 1.628 43.769 42.059 0.136 0.000 1.369 33 L HN 0.780 nan 8.230 nan 0.000 0.412 34 A N 1.571 124.528 122.820 0.229 0.000 2.362 34 A HA 0.651 4.971 4.320 -0.000 0.000 0.276 34 A C -0.707 177.040 177.584 0.271 0.000 1.153 34 A CA -0.126 52.033 52.037 0.203 0.000 0.813 34 A CB -0.274 18.829 19.000 0.171 0.000 1.081 34 A HN 0.959 nan 8.150 nan 0.000 0.507 35 Y N -0.128 120.191 120.300 0.032 0.000 2.833 35 Y HA 0.695 5.245 4.550 -0.000 0.000 0.319 35 Y C 1.188 177.087 175.900 -0.002 0.000 1.254 35 Y CA -0.386 57.720 58.100 0.010 0.000 1.138 35 Y CB 0.765 39.225 38.460 0.000 0.000 1.352 35 Y HN 0.574 nan 8.280 nan 0.000 0.546 36 A N 0.616 123.373 122.820 -0.105 0.000 1.877 36 A HA 0.020 4.340 4.320 -0.000 0.000 0.216 36 A C 1.865 179.198 177.584 -0.417 0.000 1.186 36 A CA 1.825 53.750 52.037 -0.188 0.000 0.620 36 A CB -1.697 17.295 19.000 -0.013 0.000 0.822 36 A HN 1.139 nan 8.150 nan 0.000 0.443 37 G N -2.162 106.123 108.800 -0.859 0.000 3.314 37 G HA2 0.474 4.434 3.960 -0.000 0.000 0.238 37 G HA3 0.474 4.434 3.960 -0.000 0.000 0.238 37 G C 0.663 175.108 174.900 -0.759 0.000 1.184 37 G CA 0.723 45.427 45.100 -0.661 0.000 0.806 37 G HN 1.451 nan 8.290 nan 0.000 0.536 38 G N -1.238 107.016 108.800 -0.910 0.000 2.181 38 G HA2 0.139 4.099 3.960 -0.000 0.000 0.098 38 G HA3 0.139 4.099 3.960 -0.000 0.000 0.098 38 G C -1.328 173.431 174.900 -0.236 0.000 1.237 38 G CA -0.002 44.844 45.100 -0.423 0.000 1.238 38 G HN 0.641 nan 8.290 nan 0.000 0.468 39 V N 0.810 120.719 119.914 -0.008 0.000 2.735 39 V HA 0.782 4.902 4.120 -0.000 0.000 0.310 39 V C -0.714 175.385 176.094 0.007 0.000 1.061 39 V CA -0.558 61.732 62.300 -0.016 0.000 0.913 39 V CB 1.653 33.340 31.823 -0.226 0.000 1.005 39 V HN 1.054 nan 8.190 nan 0.000 0.428 40 L N 4.142 125.302 121.223 -0.104 0.000 2.341 40 L HA 0.754 5.094 4.340 -0.000 0.000 0.278 40 L C -1.517 175.176 176.870 -0.295 0.000 1.005 40 L CA 0.116 54.860 54.840 -0.161 0.000 0.818 40 L CB 1.498 43.453 42.059 -0.173 0.000 1.259 40 L HN 0.464 nan 8.230 nan 0.000 0.418 41 F N 4.689 124.658 119.950 0.032 0.000 2.467 41 F HA 0.680 5.207 4.527 -0.000 0.000 0.336 41 F C -0.373 175.429 175.800 0.004 0.000 1.123 41 F CA -0.743 57.275 58.000 0.031 0.000 0.964 41 F CB 2.062 41.101 39.000 0.065 0.000 1.136 41 F HN 0.117 nan 8.300 nan 0.000 0.447 42 V N 2.953 122.975 119.914 0.181 0.000 2.525 42 V HA 0.875 4.995 4.120 -0.000 0.000 0.299 42 V C -0.529 175.613 176.094 0.080 0.000 1.034 42 V CA -0.801 61.554 62.300 0.092 0.000 0.863 42 V CB 1.481 33.323 31.823 0.032 0.000 0.999 42 V HN 0.899 nan 8.190 nan 0.000 0.423 43 A N 3.138 125.998 122.820 0.066 0.000 2.435 43 A HA 0.769 5.089 4.320 -0.000 0.000 0.304 43 A C -0.561 177.047 177.584 0.040 0.000 1.064 43 A CA -0.651 51.414 52.037 0.047 0.000 0.727 43 A CB 1.568 20.595 19.000 0.045 0.000 1.284 43 A HN 0.812 nan 8.150 nan 0.000 0.415 44 E N 1.225 121.445 120.200 0.033 0.000 1.996 44 E HA 0.286 4.635 4.350 -0.000 0.000 0.280 44 E C -1.008 175.617 176.600 0.041 0.000 1.092 44 E CA -0.132 56.285 56.400 0.030 0.000 0.862 44 E CB 0.193 29.907 29.700 0.023 0.000 1.066 44 E HN 0.505 nan 8.360 nan 0.000 0.396 45 N N 5.485 124.210 118.700 0.041 0.000 2.571 45 N HA 0.205 4.945 4.740 -0.000 0.000 0.286 45 N C -2.198 173.329 175.510 0.029 0.000 1.138 45 N CA -1.573 51.505 53.050 0.046 0.000 0.859 45 N CB 1.594 40.123 38.487 0.069 0.000 1.414 45 N HN 0.206 nan 8.380 nan 0.000 0.529 46 P HA -0.029 nan 4.420 nan 0.000 0.225 46 P C 0.272 177.571 177.300 -0.002 0.000 1.156 46 P CA 0.360 63.463 63.100 0.006 0.000 0.787 46 P CB 0.336 32.037 31.700 0.001 0.000 0.802 47 S N 0.024 115.719 115.700 -0.010 0.000 2.564 47 S HA 0.129 4.599 4.470 -0.000 0.000 0.278 47 S C 1.179 175.773 174.600 -0.011 0.000 1.333 47 S CA -0.448 57.735 58.200 -0.029 0.000 1.048 47 S CB 0.546 63.705 63.200 -0.070 0.000 0.900 47 S HN -0.023 nan 8.310 nan 0.000 0.505 48 R N 2.204 122.696 120.500 -0.015 0.000 2.290 48 R HA 0.215 4.555 4.340 -0.000 0.000 0.197 48 R C 1.359 177.661 176.300 0.003 0.000 0.913 48 R CA 0.546 56.647 56.100 0.002 0.000 1.040 48 R CB 0.036 30.337 30.300 0.001 0.000 0.992 48 R HN 0.629 nan 8.270 nan 0.000 0.500 49 S N -0.098 115.588 115.700 -0.024 0.000 2.591 49 S HA 0.231 4.701 4.470 -0.000 0.000 0.235 49 S C 0.318 174.894 174.600 -0.039 0.000 1.074 49 S CA -0.163 58.020 58.200 -0.028 0.000 0.925 49 S CB 0.412 63.580 63.200 -0.053 0.000 0.818 49 S HN 0.110 nan 8.310 nan 0.000 0.535 50 L N 4.016 125.158 121.223 -0.135 0.000 2.363 50 L HA 0.251 4.591 4.340 -0.000 0.000 0.286 50 L C -0.141 176.769 176.870 0.068 0.000 1.106 50 L CA -0.311 54.375 54.840 -0.257 0.000 0.859 50 L CB 0.113 41.727 42.059 -0.740 0.000 1.223 50 L HN 0.195 nan 8.230 nan 0.000 0.446 51 Q N 3.549 123.523 119.800 0.290 0.000 2.288 51 Q HA 0.175 4.515 4.340 -0.000 0.000 0.254 51 Q C 0.163 176.472 176.000 0.516 0.000 0.932 51 Q CA -0.087 55.917 55.803 0.335 0.000 0.902 51 Q CB 1.852 30.749 28.738 0.265 0.000 1.203 51 Q HN 0.545 nan 8.270 nan 0.000 0.415 52 K N 1.153 121.762 120.400 0.348 0.000 2.367 52 K HA 0.294 4.614 4.320 -0.000 0.000 0.195 52 K C 0.359 176.988 176.600 0.049 0.000 1.060 52 K CA 0.335 56.764 56.287 0.236 0.000 1.022 52 K CB 0.759 33.319 32.500 0.100 0.000 0.894 52 K HN 0.456 nan 8.250 nan 0.000 0.540 53 I N 0.343 120.975 120.570 0.104 0.000 2.474 53 I HA 0.216 4.386 4.170 -0.000 0.000 0.294 53 I C -0.408 175.800 176.117 0.151 0.000 1.005 53 I CA -0.639 60.675 61.300 0.023 0.000 1.113 53 I CB 2.112 40.118 38.000 0.009 0.000 1.289 53 I HN -0.150 nan 8.210 nan 0.000 0.436 54 S N 3.601 119.341 115.700 0.067 0.000 2.588 54 S HA 0.302 4.772 4.470 -0.000 0.000 0.269 54 S C -1.384 172.853 174.600 -0.606 0.000 1.157 54 S CA -0.728 57.339 58.200 -0.223 0.000 0.824 54 S CB 1.712 64.857 63.200 -0.092 0.000 1.126 54 S HN 0.672 nan 8.310 nan 0.000 0.464 55 E N 1.748 121.300 120.200 -1.079 0.000 2.313 55 E HA 0.383 4.733 4.350 -0.000 0.000 0.276 55 E C 0.126 176.582 176.600 -0.240 0.000 1.031 55 E CA -0.295 55.652 56.400 -0.754 0.000 0.857 55 E CB 0.679 29.954 29.700 -0.709 0.000 1.040 55 E HN 0.635 nan 8.360 nan 0.000 0.408 56 L N 3.631 124.841 121.223 -0.021 0.000 2.433 56 L HA 0.257 4.597 4.340 -0.000 0.000 0.200 56 L C 0.044 177.040 176.870 0.211 0.000 1.059 56 L CA 0.079 54.971 54.840 0.086 0.000 0.835 56 L CB 0.404 42.572 42.059 0.181 0.000 1.076 56 L HN 0.604 nan 8.230 nan 0.000 0.481 57 Y N -1.025 119.300 120.300 0.042 0.000 2.900 57 Y HA 0.118 4.668 4.550 -0.000 0.000 0.318 57 Y C 0.363 176.307 175.900 0.072 0.000 1.457 57 Y CA -1.029 57.103 58.100 0.053 0.000 1.082 57 Y CB 0.556 39.059 38.460 0.071 0.000 1.419 57 Y HN -0.092 nan 8.280 nan 0.000 0.459 58 D N 0.339 120.675 120.400 -0.107 0.000 2.160 58 D HA -0.185 4.455 4.640 -0.000 0.000 0.189 58 D C 1.076 177.423 176.300 0.079 0.000 1.003 58 D CA 1.950 55.930 54.000 -0.034 0.000 0.846 58 D CB 0.106 40.905 40.800 -0.001 0.000 0.949 58 D HN 0.316 nan 8.370 nan 0.000 0.446 59 R N -0.288 120.279 120.500 0.110 0.000 2.543 59 R HA 0.272 4.612 4.340 -0.000 0.000 0.323 59 R C -0.395 176.001 176.300 0.161 0.000 1.002 59 R CA -0.118 56.022 56.100 0.067 0.000 1.106 59 R CB 0.702 30.922 30.300 -0.133 0.000 1.280 59 R HN 0.063 nan 8.270 nan 0.000 0.549 60 V N 0.214 120.265 119.914 0.229 0.000 2.459 60 V HA 0.736 4.856 4.120 -0.000 0.000 0.295 60 V C 0.518 176.800 176.094 0.313 0.000 1.029 60 V CA -0.948 61.516 62.300 0.274 0.000 0.874 60 V CB 1.876 33.857 31.823 0.263 0.000 0.985 60 V HN 0.267 nan 8.190 nan 0.000 0.438 61 G N 2.273 111.315 108.800 0.402 0.000 2.511 61 G HA2 0.749 4.709 3.960 -0.000 0.000 0.318 61 G HA3 0.749 4.709 3.960 -0.000 0.000 0.318 61 G C -1.825 173.281 174.900 0.343 0.000 1.210 61 G CA -0.538 44.814 45.100 0.420 0.000 0.969 61 G HN 0.512 nan 8.290 nan 0.000 0.484 62 F N 0.520 120.402 119.950 -0.113 0.000 2.551 62 F HA 0.773 5.300 4.527 -0.000 0.000 0.316 62 F C -0.259 175.285 175.800 -0.428 0.000 1.089 62 F CA -0.694 57.210 58.000 -0.160 0.000 0.915 62 F CB 2.337 41.288 39.000 -0.081 0.000 1.186 62 F HN 0.781 nan 8.300 nan 0.000 0.456 63 A N 3.648 125.936 122.820 -0.887 0.000 2.517 63 A HA 0.940 5.260 4.320 -0.000 0.000 0.297 63 A C -1.853 175.151 177.584 -0.967 0.000 1.050 63 A CA -0.072 51.523 52.037 -0.738 0.000 0.694 63 A CB 1.201 19.970 19.000 -0.385 0.000 1.277 63 A HN 1.647 nan 8.150 nan 0.000 0.400 64 A N 0.395 122.686 122.820 -0.882 0.000 2.587 64 A HA 1.022 5.342 4.320 -0.000 0.000 0.293 64 A C -0.529 176.540 177.584 -0.858 0.000 1.087 64 A CA -0.038 51.421 52.037 -0.964 0.000 0.692 64 A CB 1.408 19.643 19.000 -1.276 0.000 1.291 64 A HN 2.608 nan 8.150 nan 0.000 0.407 65 A N -0.142 122.344 122.820 -0.557 0.000 2.449 65 A HA 1.007 5.327 4.320 -0.000 0.000 0.302 65 A C 0.254 177.838 177.584 -0.000 0.000 1.048 65 A CA 0.281 52.178 52.037 -0.233 0.000 0.708 65 A CB 1.219 20.156 19.000 -0.105 0.000 1.274 65 A HN 2.862 nan 8.150 nan 0.000 0.410 66 G N 0.661 109.602 108.800 0.236 0.000 2.260 66 G HA2 0.178 4.138 3.960 -0.000 0.000 0.250 66 G HA3 0.178 4.138 3.960 -0.000 0.000 0.250 66 G C -0.681 174.437 174.900 0.363 0.000 1.340 66 G CA -0.376 44.893 45.100 0.282 0.000 1.056 66 G HN 0.842 nan 8.290 nan 0.000 0.471 67 K N 0.447 120.962 120.400 0.192 0.000 2.349 67 K HA 0.432 4.752 4.320 -0.000 0.000 0.289 67 K C 1.205 177.649 176.600 -0.259 0.000 1.064 67 K CA -0.324 55.971 56.287 0.013 0.000 0.947 67 K CB 0.255 32.718 32.500 -0.061 0.000 1.007 67 K HN 0.409 nan 8.250 nan 0.000 0.478 68 F N 5.089 124.717 119.950 -0.537 0.000 2.043 68 F HA -0.348 4.179 4.527 -0.000 0.000 0.297 68 F C 1.681 176.996 175.800 -0.808 0.000 1.118 68 F CA 2.688 60.055 58.000 -1.056 0.000 1.202 68 F CB -0.398 38.278 39.000 -0.540 0.000 0.965 68 F HN 0.845 nan 8.300 nan 0.000 0.482 69 N N -0.620 117.841 118.700 -0.397 0.000 2.258 69 N HA -0.228 4.512 4.740 -0.000 0.000 0.187 69 N C 1.444 176.680 175.510 -0.457 0.000 1.012 69 N CA 1.792 54.624 53.050 -0.364 0.000 0.870 69 N CB -0.601 37.797 38.487 -0.148 0.000 0.977 69 N HN 0.547 nan 8.380 nan 0.000 0.434 70 E N -0.213 119.667 120.200 -0.533 0.000 2.086 70 E HA -0.078 4.272 4.350 -0.000 0.000 0.190 70 E C 1.446 177.887 176.600 -0.266 0.000 0.975 70 E CA 1.056 57.071 56.400 -0.642 0.000 0.813 70 E CB -0.169 28.977 29.700 -0.922 0.000 0.768 70 E HN 0.687 nan 8.360 nan 0.000 0.457 71 F N 0.589 120.415 119.950 -0.207 0.000 2.615 71 F HA 0.159 4.686 4.527 -0.000 0.000 0.297 71 F C 1.536 177.269 175.800 -0.112 0.000 1.124 71 F CA 0.601 58.571 58.000 -0.051 0.000 1.451 71 F CB -0.363 38.651 39.000 0.024 0.000 1.103 71 F HN -0.149 nan 8.300 nan 0.000 0.569 72 D N 0.748 120.902 120.400 -0.409 0.000 2.183 72 D HA -0.175 4.465 4.640 -0.000 0.000 0.203 72 D C 1.970 178.150 176.300 -0.199 0.000 0.969 72 D CA 1.164 54.913 54.000 -0.419 0.000 0.842 72 D CB -0.241 39.995 40.800 -0.941 0.000 0.957 72 D HN 0.260 nan 8.370 nan 0.000 0.484 73 N N -0.599 118.013 118.700 -0.146 0.000 2.166 73 N HA -0.067 4.673 4.740 -0.000 0.000 0.186 73 N C 1.638 177.195 175.510 0.078 0.000 1.019 73 N CA 0.915 53.959 53.050 -0.011 0.000 0.856 73 N CB -0.056 38.463 38.487 0.055 0.000 0.993 73 N HN 0.221 nan 8.380 nan 0.000 0.426 74 L N -0.393 120.917 121.223 0.144 0.000 2.179 74 L HA 0.041 4.381 4.340 -0.000 0.000 0.208 74 L C 2.563 179.492 176.870 0.099 0.000 1.096 74 L CA 0.483 55.462 54.840 0.231 0.000 0.779 74 L CB -0.325 41.903 42.059 0.282 0.000 0.922 74 L HN 0.216 nan 8.230 nan 0.000 0.443 75 R N 0.543 120.920 120.500 -0.205 0.000 2.075 75 R HA -0.124 4.216 4.340 -0.000 0.000 0.232 75 R C 2.444 178.589 176.300 -0.259 0.000 1.126 75 R CA 1.244 56.965 56.100 -0.633 0.000 0.963 75 R CB 0.017 29.926 30.300 -0.652 0.000 0.858 75 R HN 0.265 nan 8.270 nan 0.000 0.435 76 R N -0.780 119.644 120.500 -0.126 0.000 2.075 76 R HA -0.045 4.295 4.340 -0.000 0.000 0.232 76 R C 2.350 178.644 176.300 -0.010 0.000 1.126 76 R CA 1.323 57.387 56.100 -0.060 0.000 0.963 76 R CB -0.462 29.814 30.300 -0.039 0.000 0.858 76 R HN 0.353 nan 8.270 nan 0.000 0.435 77 G N -0.063 108.754 108.800 0.028 0.000 2.443 77 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.219 77 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.219 77 G C 1.403 176.330 174.900 0.045 0.000 1.131 77 G CA 0.793 45.925 45.100 0.054 0.000 0.775 77 G HN 0.455 nan 8.290 nan 0.000 0.547 78 G N 0.796 109.617 108.800 0.034 0.000 2.408 78 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.215 78 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.215 78 G C 1.712 176.635 174.900 0.039 0.000 1.156 78 G CA 0.474 45.549 45.100 -0.041 0.000 0.793 78 G HN 0.426 nan 8.290 nan 0.000 0.535 79 I N 0.096 120.677 120.570 0.018 0.000 2.315 79 I HA -0.139 4.031 4.170 -0.000 0.000 0.248 79 I C 2.792 178.944 176.117 0.057 0.000 1.117 79 I CA 1.115 62.439 61.300 0.039 0.000 1.404 79 I CB -0.039 37.955 38.000 -0.010 0.000 1.071 79 I HN 0.178 nan 8.210 nan 0.000 0.419 80 Q N 0.833 120.662 119.800 0.048 0.000 2.020 80 Q HA -0.257 4.083 4.340 -0.000 0.000 0.202 80 Q C 2.105 178.134 176.000 0.049 0.000 0.982 80 Q CA 2.086 57.916 55.803 0.044 0.000 0.838 80 Q CB -0.429 28.338 28.738 0.048 0.000 0.899 80 Q HN 0.446 nan 8.270 nan 0.000 0.423 81 F N 0.239 120.153 119.950 -0.061 0.000 2.075 81 F HA -0.154 4.373 4.527 -0.000 0.000 0.297 81 F C 1.988 177.734 175.800 -0.090 0.000 1.113 81 F CA 1.747 59.697 58.000 -0.083 0.000 1.218 81 F CB -0.766 38.148 39.000 -0.143 0.000 0.984 81 F HN 0.165 nan 8.300 nan 0.000 0.472 82 A N -0.118 122.685 122.820 -0.028 0.000 1.908 82 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 82 A C 1.919 179.359 177.584 -0.240 0.000 1.181 82 A CA 2.160 54.070 52.037 -0.212 0.000 0.627 82 A CB -1.033 17.928 19.000 -0.064 0.000 0.818 82 A HN 0.478 nan 8.150 nan 0.000 0.445 83 D N -1.033 119.372 120.400 0.009 0.000 2.183 83 D HA -0.044 4.596 4.640 -0.000 0.000 0.203 83 D C 1.981 178.306 176.300 0.041 0.000 0.969 83 D CA 1.616 55.693 54.000 0.128 0.000 0.842 83 D CB -0.474 40.396 40.800 0.118 0.000 0.957 83 D HN 0.393 nan 8.370 nan 0.000 0.484 84 T N 0.794 115.306 114.554 -0.071 0.000 2.812 84 T HA -0.060 4.290 4.350 -0.000 0.000 0.264 84 T C 1.929 176.575 174.700 -0.090 0.000 1.042 84 T CA 0.656 62.715 62.100 -0.068 0.000 1.140 84 T CB 0.224 69.015 68.868 -0.127 0.000 0.870 84 T HN 0.021 nan 8.240 nan 0.000 0.445 85 R N 0.819 121.156 120.500 -0.272 0.000 2.066 85 R HA 0.053 4.393 4.340 -0.000 0.000 0.232 85 R C 2.830 179.115 176.300 -0.025 0.000 1.131 85 R CA 1.393 57.373 56.100 -0.201 0.000 0.955 85 R CB -1.262 28.757 30.300 -0.469 0.000 0.851 85 R HN 0.476 nan 8.270 nan 0.000 0.432 86 G N -0.448 108.300 108.800 -0.086 0.000 2.448 86 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.219 86 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.219 86 G C 1.352 176.344 174.900 0.153 0.000 1.127 86 G CA 0.441 45.576 45.100 0.059 0.000 0.766 86 G HN 0.340 nan 8.290 nan 0.000 0.552 87 Y N 1.567 121.874 120.300 0.011 0.000 2.269 87 Y HA 0.310 4.860 4.550 -0.000 0.000 0.294 87 Y C 2.810 178.666 175.900 -0.073 0.000 1.120 87 Y CA 0.769 58.862 58.100 -0.011 0.000 1.159 87 Y CB -0.263 38.185 38.460 -0.020 0.000 1.024 87 Y HN 0.209 nan 8.280 nan 0.000 0.532 88 A N -0.874 121.858 122.820 -0.146 0.000 1.930 88 A HA -0.093 4.227 4.320 -0.000 0.000 0.217 88 A C 1.286 178.502 177.584 -0.613 0.000 1.175 88 A CA 1.884 53.675 52.037 -0.409 0.000 0.627 88 A CB -0.768 17.998 19.000 -0.390 0.000 0.815 88 A HN 0.580 nan 8.150 nan 0.000 0.443 89 Y N -0.638 119.586 120.300 -0.127 0.000 3.026 89 Y HA 0.378 4.928 4.550 -0.000 0.000 0.160 89 Y C -0.002 175.851 175.900 -0.079 0.000 0.896 89 Y CA -0.054 57.985 58.100 -0.100 0.000 1.769 89 Y CB 0.133 38.542 38.460 -0.084 0.000 1.264 89 Y HN 0.411 nan 8.280 nan 0.000 0.400 90 D N -1.837 118.656 120.400 0.154 0.000 2.583 90 D HA 0.304 4.944 4.640 -0.000 0.000 0.248 90 D C -0.117 176.255 176.300 0.120 0.000 1.209 90 D CA -0.832 53.224 54.000 0.094 0.000 0.848 90 D CB 1.053 41.894 40.800 0.069 0.000 1.431 90 D HN 0.019 nan 8.370 nan 0.000 0.436 91 R N -0.332 120.268 120.500 0.167 0.000 2.152 91 R HA -0.022 4.318 4.340 -0.000 0.000 0.232 91 R C 1.825 178.287 176.300 0.270 0.000 1.117 91 R CA 0.848 57.130 56.100 0.303 0.000 0.981 91 R CB -0.107 30.393 30.300 0.333 0.000 0.870 91 R HN 0.422 nan 8.270 nan 0.000 0.451 92 R N 0.935 121.528 120.500 0.156 0.000 2.280 92 R HA -0.117 4.223 4.340 -0.000 0.000 0.207 92 R C 1.353 177.700 176.300 0.078 0.000 1.043 92 R CA 1.176 57.348 56.100 0.120 0.000 1.006 92 R CB -0.018 30.272 30.300 -0.016 0.000 0.885 92 R HN 0.130 nan 8.270 nan 0.000 0.467 93 D N -0.542 119.874 120.400 0.027 0.000 2.178 93 D HA -0.092 4.548 4.640 -0.000 0.000 0.202 93 D C -0.120 176.140 176.300 -0.066 0.000 0.974 93 D CA 0.596 54.567 54.000 -0.048 0.000 0.841 93 D CB 0.298 41.042 40.800 -0.093 0.000 0.953 93 D HN -0.053 nan 8.370 nan 0.000 0.478 94 V N 1.780 121.634 119.914 -0.100 0.000 2.405 94 V HA 0.284 4.404 4.120 -0.000 0.000 0.264 94 V C 0.630 176.728 176.094 0.007 0.000 1.048 94 V CA 0.241 62.442 62.300 -0.165 0.000 0.966 94 V CB 0.279 31.738 31.823 -0.607 0.000 1.015 94 V HN 0.325 nan 8.190 nan 0.000 0.477 95 T N 1.467 116.035 114.554 0.023 0.000 2.926 95 T HA 0.598 4.948 4.350 -0.000 0.000 0.289 95 T C 1.250 175.984 174.700 0.056 0.000 1.054 95 T CA -0.007 62.136 62.100 0.072 0.000 1.015 95 T CB 1.856 70.759 68.868 0.059 0.000 1.167 95 T HN 0.502 nan 8.240 nan 0.000 0.526 96 G N -0.236 108.624 108.800 0.099 0.000 2.408 96 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.217 96 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.217 96 G C 1.472 176.245 174.900 -0.211 0.000 1.150 96 G CA 0.483 45.642 45.100 0.098 0.000 0.776 96 G HN 0.801 nan 8.290 nan 0.000 0.542 97 R N 0.022 120.369 120.500 -0.255 0.000 2.081 97 R HA -0.095 4.245 4.340 -0.000 0.000 0.235 97 R C 2.557 178.674 176.300 -0.306 0.000 1.131 97 R CA 1.843 57.666 56.100 -0.460 0.000 0.960 97 R CB -0.318 29.891 30.300 -0.153 0.000 0.856 97 R HN 0.500 nan 8.270 nan 0.000 0.436 98 Q N 0.268 119.974 119.800 -0.156 0.000 2.016 98 Q HA -0.141 4.198 4.340 -0.000 0.000 0.200 98 Q C 2.239 178.137 176.000 -0.169 0.000 0.978 98 Q CA 1.484 57.225 55.803 -0.105 0.000 0.833 98 Q CB -0.019 28.717 28.738 -0.003 0.000 0.895 98 Q HN 0.373 nan 8.270 nan 0.000 0.427 99 L N 0.022 121.160 121.223 -0.141 0.000 2.093 99 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 99 L C 2.462 179.189 176.870 -0.239 0.000 1.085 99 L CA 0.988 55.690 54.840 -0.230 0.000 0.755 99 L CB -0.437 41.589 42.059 -0.056 0.000 0.904 99 L HN 0.278 nan 8.230 nan 0.000 0.435 100 A N -0.189 122.536 122.820 -0.159 0.000 1.898 100 A HA -0.226 4.094 4.320 -0.000 0.000 0.216 100 A C 2.153 179.664 177.584 -0.122 0.000 1.181 100 A CA 1.817 53.796 52.037 -0.097 0.000 0.620 100 A CB -0.599 18.157 19.000 -0.406 0.000 0.819 100 A HN 0.427 nan 8.150 nan 0.000 0.442 101 N N 0.333 118.903 118.700 -0.217 0.000 2.166 101 N HA -0.120 4.620 4.740 -0.000 0.000 0.186 101 N C 1.630 177.013 175.510 -0.212 0.000 1.019 101 N CA 1.717 54.655 53.050 -0.186 0.000 0.856 101 N CB -0.276 38.100 38.487 -0.184 0.000 0.993 101 N HN 0.209 nan 8.380 nan 0.000 0.426 102 V N 0.360 120.061 119.914 -0.355 0.000 2.453 102 V HA -0.175 3.945 4.120 -0.000 0.000 0.247 102 V C 1.762 177.661 176.094 -0.325 0.000 1.048 102 V CA 1.162 63.156 62.300 -0.509 0.000 1.049 102 V CB -0.721 30.478 31.823 -1.039 0.000 0.672 102 V HN 0.233 nan 8.190 nan 0.000 0.457 103 Y N 0.668 120.863 120.300 -0.175 0.000 2.263 103 Y HA -0.026 4.524 4.550 -0.000 0.000 0.292 103 Y C 2.509 178.363 175.900 -0.077 0.000 1.130 103 Y CA 0.701 58.752 58.100 -0.081 0.000 1.179 103 Y CB -1.028 37.429 38.460 -0.006 0.000 0.998 103 Y HN 0.191 nan 8.280 nan 0.000 0.532 104 A N -0.563 122.293 122.820 0.060 0.000 1.930 104 A HA -0.239 4.081 4.320 -0.000 0.000 0.217 104 A C 2.141 179.703 177.584 -0.035 0.000 1.175 104 A CA 1.785 53.818 52.037 -0.008 0.000 0.627 104 A CB -0.597 18.379 19.000 -0.040 0.000 0.815 104 A HN 0.402 nan 8.150 nan 0.000 0.443 105 Q N -0.495 119.268 119.800 -0.061 0.000 2.079 105 Q HA -0.090 4.250 4.340 -0.000 0.000 0.200 105 Q C 2.095 178.064 176.000 -0.051 0.000 0.974 105 Q CA 2.381 58.142 55.803 -0.069 0.000 0.840 105 Q CB -0.512 28.160 28.738 -0.111 0.000 0.898 105 Q HN 0.621 nan 8.270 nan 0.000 0.430 106 T N 0.501 115.028 114.554 -0.045 0.000 2.737 106 T HA -0.078 4.272 4.350 -0.000 0.000 0.265 106 T C 1.719 176.397 174.700 -0.037 0.000 1.038 106 T CA 1.202 63.282 62.100 -0.034 0.000 1.144 106 T CB -0.286 68.586 68.868 0.006 0.000 0.866 106 T HN 0.192 nan 8.240 nan 0.000 0.434 107 L N 0.778 122.001 121.223 0.001 0.000 2.141 107 L HA 0.016 4.356 4.340 -0.000 0.000 0.209 107 L C 2.966 179.853 176.870 0.028 0.000 1.094 107 L CA 1.186 56.028 54.840 0.002 0.000 0.763 107 L CB -0.820 41.260 42.059 0.036 0.000 0.908 107 L HN 0.384 nan 8.230 nan 0.000 0.437 108 G N -1.107 107.696 108.800 0.004 0.000 2.422 108 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.218 108 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.218 108 G C 1.571 176.518 174.900 0.078 0.000 1.140 108 G CA 1.143 46.259 45.100 0.026 0.000 0.775 108 G HN 0.269 nan 8.290 nan 0.000 0.545 109 T N 1.083 115.653 114.554 0.027 0.000 2.857 109 T HA 0.057 4.407 4.350 -0.000 0.000 0.266 109 T C 2.376 177.083 174.700 0.011 0.000 1.048 109 T CA 0.527 62.636 62.100 0.015 0.000 1.139 109 T CB -0.046 68.811 68.868 -0.018 0.000 0.874 109 T HN 0.231 nan 8.240 nan 0.000 0.455 110 I N 0.351 120.909 120.570 -0.021 0.000 2.252 110 I HA -0.091 4.079 4.170 -0.000 0.000 0.245 110 I C 2.046 178.192 176.117 0.049 0.000 1.102 110 I CA 1.164 62.422 61.300 -0.070 0.000 1.385 110 I CB -0.329 37.495 38.000 -0.293 0.000 1.064 110 I HN 0.140 nan 8.210 nan 0.000 0.414 111 F N 1.300 121.237 119.950 -0.021 0.000 2.307 111 F HA -0.238 4.289 4.527 -0.000 0.000 0.301 111 F C 2.225 178.041 175.800 0.027 0.000 1.076 111 F CA 1.713 59.735 58.000 0.037 0.000 1.383 111 F CB -0.186 38.852 39.000 0.064 0.000 1.055 111 F HN -0.026 nan 8.300 nan 0.000 0.526 112 T N -1.383 113.223 114.554 0.086 0.000 3.044 112 T HA 0.011 4.361 4.350 -0.000 0.000 0.237 112 T C 1.536 176.220 174.700 -0.027 0.000 1.001 112 T CA 0.852 62.961 62.100 0.014 0.000 1.160 112 T CB 0.053 68.970 68.868 0.081 0.000 0.889 112 T HN 0.012 nan 8.240 nan 0.000 0.442 113 E N 1.275 121.469 120.200 -0.011 0.000 2.060 113 E HA 0.145 4.495 4.350 -0.000 0.000 0.189 113 E C 0.978 177.564 176.600 -0.024 0.000 0.974 113 E CA 0.557 56.946 56.400 -0.018 0.000 0.808 113 E CB 0.069 29.762 29.700 -0.011 0.000 0.768 113 E HN 0.452 nan 8.360 nan 0.000 0.453 114 Q N -0.308 119.477 119.800 -0.025 0.000 2.394 114 Q HA 0.240 4.580 4.340 -0.000 0.000 0.248 114 Q C 0.976 176.966 176.000 -0.017 0.000 0.992 114 Q CA 0.147 55.944 55.803 -0.010 0.000 0.888 114 Q CB 1.283 30.023 28.738 0.004 0.000 1.257 114 Q HN 0.236 nan 8.270 nan 0.000 0.462 115 A N 3.106 125.925 122.820 -0.002 0.000 1.908 115 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 115 A C 0.816 178.391 177.584 -0.016 0.000 1.181 115 A CA 1.462 53.492 52.037 -0.012 0.000 0.627 115 A CB 0.098 19.098 19.000 0.001 0.000 0.818 115 A HN 0.579 nan 8.150 nan 0.000 0.445 116 K N 0.305 120.719 120.400 0.022 0.000 2.376 116 K HA 0.402 4.722 4.320 -0.000 0.000 0.257 116 K C -2.997 173.663 176.600 0.098 0.000 0.939 116 K CA -2.457 53.852 56.287 0.036 0.000 0.809 116 K CB 1.959 34.489 32.500 0.051 0.000 1.121 116 K HN 0.059 nan 8.250 nan 0.000 0.425 117 P HA 0.017 nan 4.420 nan 0.000 0.274 117 P C -0.889 176.626 177.300 0.358 0.000 1.256 117 P CA -0.287 62.941 63.100 0.212 0.000 0.795 117 P CB 0.404 32.255 31.700 0.252 0.000 1.038 118 Y N 0.178 120.579 120.300 0.168 0.000 2.359 118 Y HA 0.092 4.642 4.550 -0.000 0.000 0.334 118 Y C 1.260 177.245 175.900 0.142 0.000 1.058 118 Y CA -0.302 57.880 58.100 0.136 0.000 1.244 118 Y CB -0.051 38.493 38.460 0.139 0.000 1.187 118 Y HN 0.357 nan 8.280 nan 0.000 0.510 119 E N 3.424 123.726 120.200 0.171 0.000 2.346 119 E HA 0.291 4.641 4.350 -0.000 0.000 0.317 119 E C -0.669 176.017 176.600 0.143 0.000 1.404 119 E CA -0.267 56.196 56.400 0.104 0.000 1.534 119 E CB -0.074 29.649 29.700 0.039 0.000 1.309 119 E HN 0.387 nan 8.360 nan 0.000 0.499 120 V N -2.016 118.025 119.914 0.212 0.000 3.130 120 V HA 0.586 4.706 4.120 -0.000 0.000 0.310 120 V C -0.715 175.474 176.094 0.157 0.000 1.158 120 V CA -1.070 61.348 62.300 0.197 0.000 1.029 120 V CB 2.463 34.433 31.823 0.245 0.000 1.057 120 V HN 0.218 nan 8.190 nan 0.000 0.436 121 E N 1.516 121.742 120.200 0.044 0.000 2.274 121 E HA 0.665 5.015 4.350 -0.000 0.000 0.269 121 E C -1.718 174.790 176.600 -0.154 0.000 0.891 121 E CA -0.630 55.764 56.400 -0.009 0.000 0.784 121 E CB 2.004 31.713 29.700 0.015 0.000 1.225 121 E HN 0.813 nan 8.360 nan 0.000 0.412 122 L N 2.256 123.368 121.223 -0.186 0.000 2.322 122 L HA 0.704 5.044 4.340 -0.000 0.000 0.269 122 L C -0.517 176.203 176.870 -0.250 0.000 1.012 122 L CA -1.193 53.433 54.840 -0.358 0.000 0.815 122 L CB 1.904 43.705 42.059 -0.429 0.000 1.295 122 L HN 0.536 nan 8.230 nan 0.000 0.438 123 C N 2.179 121.284 119.300 -0.325 0.000 2.446 123 C HA 0.741 5.201 4.460 -0.000 0.000 0.329 123 C C -0.549 174.442 174.990 0.002 0.000 1.166 123 C CA -0.327 58.640 59.018 -0.084 0.000 1.341 123 C CB 1.035 28.781 27.740 0.011 0.000 1.970 123 C HN 0.558 nan 8.230 nan 0.000 0.452 124 V N 5.779 125.810 119.914 0.195 0.000 2.417 124 V HA 0.831 4.951 4.120 -0.000 0.000 0.291 124 V C 0.477 176.813 176.094 0.403 0.000 1.024 124 V CA -0.017 62.482 62.300 0.331 0.000 0.861 124 V CB 1.379 33.417 31.823 0.359 0.000 0.985 124 V HN 1.144 nan 8.190 nan 0.000 0.436 125 A N 4.173 127.253 122.820 0.432 0.000 2.374 125 A HA 0.898 5.218 4.320 -0.000 0.000 0.317 125 A C -0.692 177.085 177.584 0.321 0.000 1.094 125 A CA -0.613 51.635 52.037 0.352 0.000 0.765 125 A CB 1.730 20.916 19.000 0.310 0.000 1.268 125 A HN 0.802 nan 8.150 nan 0.000 0.438 126 E N 0.863 121.202 120.200 0.232 0.000 2.292 126 E HA 0.576 4.926 4.350 -0.000 0.000 0.272 126 E C -1.087 175.578 176.600 0.109 0.000 0.881 126 E CA -0.681 55.831 56.400 0.187 0.000 0.754 126 E CB 2.072 31.895 29.700 0.204 0.000 1.201 126 E HN 0.791 nan 8.360 nan 0.000 0.425 127 V N 0.376 120.335 119.914 0.076 0.000 3.177 127 V HA 0.918 5.038 4.120 -0.000 0.000 0.319 127 V C 0.229 176.323 176.094 0.000 0.000 1.125 127 V CA -0.600 61.717 62.300 0.029 0.000 1.029 127 V CB 1.172 33.007 31.823 0.021 0.000 1.119 127 V HN 0.806 nan 8.190 nan 0.000 0.452 128 A N 0.371 123.195 122.820 0.007 0.000 2.366 128 A HA 0.418 4.738 4.320 -0.000 0.000 0.249 128 A C 0.354 177.947 177.584 0.015 0.000 1.084 128 A CA -0.317 51.740 52.037 0.034 0.000 0.794 128 A CB -0.364 18.662 19.000 0.043 0.000 1.034 128 A HN 1.001 nan 8.150 nan 0.000 0.491 129 H N -0.781 118.340 119.070 0.085 0.000 2.603 129 H HA 0.081 4.637 4.556 -0.000 0.000 0.370 129 H C -0.584 174.822 175.328 0.130 0.000 1.225 129 H CA 0.460 56.578 56.048 0.117 0.000 1.410 129 H CB 0.396 30.222 29.762 0.106 0.000 1.495 129 H HN 0.662 nan 8.280 nan 0.000 0.602 130 Y N 0.429 120.821 120.300 0.153 0.000 2.721 130 Y HA 0.029 4.579 4.550 -0.000 0.000 0.329 130 Y C 1.348 177.295 175.900 0.077 0.000 1.211 130 Y CA 1.233 59.386 58.100 0.088 0.000 1.512 130 Y CB -0.124 38.381 38.460 0.075 0.000 1.249 130 Y HN 0.955 nan 8.280 nan 0.000 0.549 131 G N 3.788 112.282 108.800 -0.510 0.000 2.148 131 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.254 131 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.254 131 G C 0.003 174.811 174.900 -0.153 0.000 0.981 131 G CA 0.279 45.133 45.100 -0.410 0.000 0.670 131 G HN 0.621 nan 8.290 nan 0.000 0.528 132 E N -0.090 120.072 120.200 -0.063 0.000 2.212 132 E HA 0.572 4.922 4.350 -0.000 0.000 0.270 132 E C -0.527 176.065 176.600 -0.013 0.000 0.956 132 E CA -0.511 55.883 56.400 -0.009 0.000 0.825 132 E CB 1.260 30.995 29.700 0.058 0.000 1.167 132 E HN 0.097 nan 8.360 nan 0.000 0.400 133 T N 2.641 117.190 114.554 -0.009 0.000 2.770 133 T HA 0.388 4.738 4.350 -0.000 0.000 0.297 133 T C -0.477 174.226 174.700 0.004 0.000 0.997 133 T CA -0.521 61.572 62.100 -0.012 0.000 0.949 133 T CB 0.420 69.277 68.868 -0.018 0.000 0.941 133 T HN 0.278 nan 8.240 nan 0.000 0.457 134 K N 2.440 122.844 120.400 0.006 0.000 2.561 134 K HA 0.422 4.742 4.320 -0.000 0.000 0.254 134 K C -0.923 175.678 176.600 0.002 0.000 0.942 134 K CA -0.914 55.382 56.287 0.015 0.000 0.818 134 K CB 1.986 34.511 32.500 0.042 0.000 1.306 134 K HN 0.427 nan 8.250 nan 0.000 0.435 135 R N 3.964 124.462 120.500 -0.003 0.000 2.442 135 R HA 0.222 4.562 4.340 -0.000 0.000 0.291 135 R C -2.332 173.960 176.300 -0.013 0.000 1.069 135 R CA -0.817 55.276 56.100 -0.013 0.000 1.022 135 R CB 0.428 30.718 30.300 -0.017 0.000 0.976 135 R HN 0.326 nan 8.270 nan 0.000 0.443 136 P HA -0.031 nan 4.420 nan 0.000 0.266 136 P C -1.163 176.111 177.300 -0.042 0.000 1.195 136 P CA 0.373 63.462 63.100 -0.018 0.000 0.768 136 P CB 0.617 32.301 31.700 -0.026 0.000 0.838 137 E N 1.853 122.034 120.200 -0.031 0.000 2.171 137 E HA 0.499 4.849 4.350 -0.000 0.000 0.271 137 E C -0.983 175.513 176.600 -0.174 0.000 0.916 137 E CA -0.605 55.713 56.400 -0.137 0.000 0.774 137 E CB 0.980 30.659 29.700 -0.035 0.000 1.128 137 E HN 0.225 nan 8.360 nan 0.000 0.403 138 L N 3.300 124.299 121.223 -0.374 0.000 2.385 138 L HA 0.438 4.778 4.340 -0.000 0.000 0.273 138 L C -1.376 175.219 176.870 -0.458 0.000 0.990 138 L CA -0.514 54.178 54.840 -0.247 0.000 0.821 138 L CB 0.893 42.869 42.059 -0.139 0.000 1.279 138 L HN 0.494 nan 8.230 nan 0.000 0.412 139 Y N 1.703 122.018 120.300 0.024 0.000 2.409 139 Y HA 0.631 5.181 4.550 0.000 0.000 0.343 139 Y C -0.027 175.868 175.900 -0.007 0.000 0.973 139 Y CA -0.735 57.369 58.100 0.006 0.000 1.064 139 Y CB 1.999 40.478 38.460 0.032 0.000 1.207 139 Y HN 0.434 nan 8.280 nan 0.000 0.452 140 R N 3.615 124.174 120.500 0.098 0.000 2.343 140 R HA 0.680 5.020 4.340 -0.000 0.000 0.320 140 R C -1.925 174.388 176.300 0.021 0.000 0.956 140 R CA -0.628 55.487 56.100 0.025 0.000 0.836 140 R CB 0.517 30.804 30.300 -0.022 0.000 1.151 140 R HN 0.728 nan 8.270 nan 0.000 0.450 141 I N 3.706 124.272 120.570 -0.007 0.000 2.406 141 I HA 0.257 4.427 4.170 -0.000 0.000 0.290 141 I C 0.435 176.512 176.117 -0.067 0.000 0.999 141 I CA -0.354 60.930 61.300 -0.026 0.000 1.124 141 I CB 2.102 40.108 38.000 0.010 0.000 1.289 141 I HN 0.656 nan 8.210 nan 0.000 0.441 142 T N 1.253 115.731 114.554 -0.126 0.000 2.936 142 T HA 0.331 4.681 4.350 -0.000 0.000 0.282 142 T C 1.224 175.802 174.700 -0.205 0.000 1.003 142 T CA -0.459 61.529 62.100 -0.185 0.000 1.005 142 T CB 0.625 69.268 68.868 -0.375 0.000 1.097 142 T HN 0.593 nan 8.240 nan 0.000 0.532 143 Y N 0.640 120.918 120.300 -0.038 0.000 2.283 143 Y HA -0.154 4.395 4.550 -0.000 0.000 0.285 143 Y C 1.645 177.463 175.900 -0.138 0.000 1.176 143 Y CA 1.605 59.706 58.100 0.001 0.000 1.229 143 Y CB -1.098 37.411 38.460 0.083 0.000 0.975 143 Y HN 0.677 nan 8.280 nan 0.000 0.537 144 D N -1.083 118.905 120.400 -0.686 0.000 2.360 144 D HA 0.182 4.822 4.640 -0.000 0.000 0.210 144 D C 1.742 177.760 176.300 -0.470 0.000 1.047 144 D CA 0.610 54.045 54.000 -0.943 0.000 0.854 144 D CB 0.108 40.117 40.800 -1.319 0.000 0.936 144 D HN 0.548 nan 8.370 nan 0.000 0.514 145 G N -0.100 108.518 108.800 -0.303 0.000 2.148 145 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.203 145 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.203 145 G C 0.053 174.853 174.900 -0.167 0.000 0.993 145 G CA 0.041 45.039 45.100 -0.170 0.000 0.661 145 G HN 0.343 nan 8.290 nan 0.000 0.518 146 S N 0.056 115.618 115.700 -0.229 0.000 2.548 146 S HA 0.628 5.098 4.470 -0.000 0.000 0.277 146 S C 0.170 174.702 174.600 -0.114 0.000 1.315 146 S CA -0.084 58.011 58.200 -0.176 0.000 1.050 146 S CB 1.661 64.728 63.200 -0.222 0.000 0.918 146 S HN 0.707 nan 8.310 nan 0.000 0.497 147 I N 2.494 123.024 120.570 -0.065 0.000 2.465 147 I HA 0.713 4.883 4.170 -0.000 0.000 0.291 147 I C -0.756 175.366 176.117 0.008 0.000 1.014 147 I CA -0.693 60.603 61.300 -0.008 0.000 1.093 147 I CB 1.165 39.170 38.000 0.010 0.000 1.267 147 I HN 0.667 nan 8.210 nan 0.000 0.431 148 A N 5.501 128.337 122.820 0.027 0.000 2.374 148 A HA 0.429 4.749 4.320 -0.000 0.000 0.305 148 A C -1.295 176.283 177.584 -0.009 0.000 1.053 148 A CA -0.592 51.442 52.037 -0.006 0.000 0.726 148 A CB 1.235 20.204 19.000 -0.050 0.000 1.229 148 A HN 0.685 nan 8.150 nan 0.000 0.431 149 D N 2.327 122.697 120.400 -0.051 0.000 2.393 149 D HA 0.220 4.860 4.640 -0.000 0.000 0.232 149 D C -0.474 175.683 176.300 -0.238 0.000 1.192 149 D CA 0.182 54.067 54.000 -0.191 0.000 0.882 149 D CB 0.630 41.348 40.800 -0.136 0.000 1.038 149 D HN 0.387 nan 8.370 nan 0.000 0.499 150 E N 4.125 124.152 120.200 -0.288 0.000 2.200 150 E HA 0.209 4.559 4.350 -0.000 0.000 0.283 150 E C -1.667 174.728 176.600 -0.342 0.000 1.015 150 E CA -1.844 54.374 56.400 -0.302 0.000 0.819 150 E CB 1.612 31.144 29.700 -0.281 0.000 1.081 150 E HN 0.324 nan 8.360 nan 0.000 0.397 151 P HA 0.044 nan 4.420 nan 0.000 0.226 151 P C 0.532 177.577 177.300 -0.425 0.000 1.161 151 P CA 1.067 63.890 63.100 -0.462 0.000 0.804 151 P CB 0.406 31.730 31.700 -0.627 0.000 0.829 152 H N -2.371 116.599 119.070 -0.167 0.000 2.373 152 H HA 0.302 4.858 4.556 -0.000 0.000 0.290 152 H C 0.324 175.609 175.328 -0.073 0.000 0.989 152 H CA -0.054 55.987 56.048 -0.011 0.000 1.250 152 H CB 0.300 30.139 29.762 0.129 0.000 1.477 152 H HN 0.069 nan 8.280 nan 0.000 0.551 153 F N -1.108 118.771 119.950 -0.119 0.000 2.686 153 F HA 0.670 5.197 4.527 -0.000 0.000 0.311 153 F C -1.762 173.962 175.800 -0.126 0.000 1.128 153 F CA -1.527 56.363 58.000 -0.183 0.000 0.946 153 F CB 1.242 40.027 39.000 -0.359 0.000 1.336 153 F HN -0.314 nan 8.300 nan 0.000 0.457 154 V N 1.941 121.933 119.914 0.131 0.000 2.709 154 V HA 0.722 4.842 4.120 -0.000 0.000 0.308 154 V C -1.075 175.093 176.094 0.122 0.000 1.062 154 V CA -0.833 61.510 62.300 0.071 0.000 0.901 154 V CB 1.835 33.670 31.823 0.020 0.000 1.003 154 V HN 0.799 nan 8.190 nan 0.000 0.425 155 V N 5.614 125.592 119.914 0.107 0.000 2.483 155 V HA 0.623 4.743 4.120 -0.000 0.000 0.297 155 V C -0.344 175.771 176.094 0.035 0.000 1.027 155 V CA -0.344 61.999 62.300 0.072 0.000 0.855 155 V CB 1.683 33.555 31.823 0.082 0.000 0.995 155 V HN 0.891 nan 8.190 nan 0.000 0.424 156 M N 2.973 122.580 119.600 0.012 0.000 2.518 156 M HA 0.817 5.297 4.480 -0.000 0.000 0.300 156 M C 0.307 176.605 176.300 -0.004 0.000 1.175 156 M CA -0.261 55.036 55.300 -0.005 0.000 0.890 156 M CB 2.395 34.967 32.600 -0.047 0.000 1.710 156 M HN 0.938 nan 8.290 nan 0.000 0.453 157 G N 0.952 109.758 108.800 0.010 0.000 2.731 157 G HA2 0.299 4.259 3.960 -0.000 0.000 0.686 157 G HA3 0.299 4.259 3.960 -0.000 0.000 0.686 157 G C 0.159 175.073 174.900 0.022 0.000 1.395 157 G CA -0.151 44.961 45.100 0.019 0.000 0.870 157 G HN 1.638 nan 8.290 nan 0.000 0.591 158 G N -0.001 108.815 108.800 0.027 0.000 2.556 158 G HA2 0.169 4.129 3.960 -0.000 0.000 0.283 158 G HA3 0.169 4.129 3.960 -0.000 0.000 0.283 158 G C 0.428 175.341 174.900 0.021 0.000 1.177 158 G CA 0.971 46.084 45.100 0.022 0.000 0.978 158 G HN 2.415 nan 8.290 nan 0.000 0.554 159 T N 0.877 115.440 114.554 0.016 0.000 2.781 159 T HA 0.572 4.922 4.350 -0.000 0.000 0.305 159 T C 1.346 176.055 174.700 0.016 0.000 1.001 159 T CA 0.489 62.599 62.100 0.016 0.000 0.950 159 T CB 1.379 70.253 68.868 0.011 0.000 0.955 159 T HN 0.661 nan 8.240 nan 0.000 0.471 160 T N 2.627 117.195 114.554 0.023 0.000 2.701 160 T HA -0.109 4.241 4.350 -0.000 0.000 0.263 160 T C 1.893 176.609 174.700 0.026 0.000 1.040 160 T CA 1.222 63.339 62.100 0.027 0.000 1.147 160 T CB -0.071 68.820 68.868 0.037 0.000 0.865 160 T HN 0.627 nan 8.240 nan 0.000 0.426 161 E N 0.942 121.157 120.200 0.024 0.000 2.085 161 E HA -0.105 4.245 4.350 -0.000 0.000 0.194 161 E C -0.601 176.005 176.600 0.011 0.000 0.994 161 E CA 1.204 57.617 56.400 0.023 0.000 0.801 161 E CB -0.796 28.918 29.700 0.022 0.000 0.743 161 E HN 0.428 nan 8.360 nan 0.000 0.453 162 P HA -0.102 nan 4.420 nan 0.000 0.219 162 P C 1.049 178.335 177.300 -0.024 0.000 1.150 162 P CA 1.048 64.144 63.100 -0.008 0.000 0.814 162 P CB 0.107 31.803 31.700 -0.006 0.000 0.787 163 I N -1.071 119.483 120.570 -0.026 0.000 2.406 163 I HA -0.110 4.059 4.170 -0.000 0.000 0.249 163 I C 2.242 178.306 176.117 -0.089 0.000 1.122 163 I CA 0.980 62.248 61.300 -0.053 0.000 1.431 163 I CB -0.685 37.292 38.000 -0.038 0.000 1.087 163 I HN -0.113 nan 8.210 nan 0.000 0.424 164 A N 1.118 123.917 122.820 -0.035 0.000 1.930 164 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 164 A C 2.037 179.604 177.584 -0.028 0.000 1.175 164 A CA 1.542 53.582 52.037 0.004 0.000 0.627 164 A CB -0.477 18.588 19.000 0.108 0.000 0.815 164 A HN 0.372 nan 8.150 nan 0.000 0.443 165 N N 0.398 119.086 118.700 -0.020 0.000 2.250 165 N HA -0.009 4.731 4.740 -0.000 0.000 0.181 165 N C 1.750 177.227 175.510 -0.054 0.000 1.017 165 N CA 1.347 54.388 53.050 -0.014 0.000 0.866 165 N CB -0.479 38.008 38.487 -0.000 0.000 0.985 165 N HN 0.432 nan 8.380 nan 0.000 0.429 166 A N 0.140 122.912 122.820 -0.080 0.000 2.119 166 A HA 0.007 4.327 4.320 -0.000 0.000 0.217 166 A C 2.006 179.501 177.584 -0.147 0.000 1.153 166 A CA 0.693 52.677 52.037 -0.090 0.000 0.692 166 A CB -0.170 18.785 19.000 -0.076 0.000 0.799 166 A HN 0.147 nan 8.150 nan 0.000 0.458 167 L N -1.313 119.750 121.223 -0.266 0.000 2.408 167 L HA 0.241 4.581 4.340 -0.000 0.000 0.215 167 L C 1.994 178.600 176.870 -0.439 0.000 1.081 167 L CA 1.396 55.950 54.840 -0.476 0.000 0.840 167 L CB -0.325 41.195 42.059 -0.898 0.000 1.002 167 L HN 0.253 nan 8.230 nan 0.000 0.468 168 K N -0.594 119.657 120.400 -0.249 0.000 2.097 168 K HA -0.206 4.114 4.320 -0.000 0.000 0.205 168 K C 1.895 178.527 176.600 0.054 0.000 1.050 168 K CA 1.504 57.809 56.287 0.031 0.000 0.938 168 K CB 0.193 32.762 32.500 0.115 0.000 0.718 168 K HN 0.173 nan 8.250 nan 0.000 0.442 169 E N -0.067 120.134 120.200 0.001 0.000 2.170 169 E HA -0.049 4.301 4.350 -0.000 0.000 0.191 169 E C 0.909 177.513 176.600 0.007 0.000 0.981 169 E CA 0.979 57.384 56.400 0.009 0.000 0.830 169 E CB 0.320 30.016 29.700 -0.006 0.000 0.775 169 E HN 0.203 nan 8.360 nan 0.000 0.470 170 S N -0.457 115.239 115.700 -0.007 0.000 2.573 170 S HA 0.109 4.579 4.470 -0.000 0.000 0.244 170 S C -0.347 174.292 174.600 0.065 0.000 0.984 170 S CA -0.683 57.518 58.200 0.002 0.000 1.001 170 S CB -0.205 62.979 63.200 -0.027 0.000 0.788 170 S HN 0.168 nan 8.310 nan 0.000 0.456 171 Y N 3.209 123.454 120.300 -0.091 0.000 2.454 171 Y HA 0.652 5.202 4.550 -0.000 0.000 0.345 171 Y C 0.397 176.259 175.900 -0.064 0.000 0.970 171 Y CA -1.758 56.294 58.100 -0.079 0.000 1.204 171 Y CB 0.086 38.522 38.460 -0.040 0.000 1.122 171 Y HN 0.430 nan 8.280 nan 0.000 0.514 172 A N 4.711 127.261 122.820 -0.450 0.000 2.287 172 A HA 0.309 4.629 4.320 -0.000 0.000 0.273 172 A C 1.138 178.237 177.584 -0.807 0.000 1.091 172 A CA -0.290 51.476 52.037 -0.451 0.000 0.817 172 A CB 0.552 19.412 19.000 -0.234 0.000 1.069 172 A HN 0.805 nan 8.150 nan 0.000 0.492 173 E N -0.096 119.828 120.200 -0.461 0.000 2.075 173 E HA -0.017 4.333 4.350 -0.000 0.000 0.190 173 E C -0.256 176.241 176.600 -0.171 0.000 0.969 173 E CA 0.675 56.868 56.400 -0.345 0.000 0.815 173 E CB 0.132 29.722 29.700 -0.184 0.000 0.776 173 E HN 0.622 nan 8.360 nan 0.000 0.457 174 N N 0.356 118.986 118.700 -0.116 0.000 2.757 174 N HA 0.246 4.986 4.740 -0.000 0.000 0.296 174 N C -1.136 174.369 175.510 -0.008 0.000 1.874 174 N CA -0.065 52.960 53.050 -0.043 0.000 0.885 174 N CB 1.156 39.620 38.487 -0.037 0.000 1.242 174 N HN 0.018 nan 8.380 nan 0.000 0.488 175 A N 0.359 123.185 122.820 0.009 0.000 2.445 175 A HA 0.426 4.746 4.320 -0.000 0.000 0.242 175 A C 0.986 178.652 177.584 0.136 0.000 1.075 175 A CA -0.286 51.774 52.037 0.038 0.000 0.777 175 A CB 0.139 19.148 19.000 0.017 0.000 1.013 175 A HN 0.453 nan 8.150 nan 0.000 0.493 176 S N 1.548 117.303 115.700 0.092 0.000 2.617 176 S HA 0.226 4.696 4.470 -0.000 0.000 0.259 176 S C 1.132 175.762 174.600 0.050 0.000 1.301 176 S CA 0.066 58.342 58.200 0.126 0.000 0.984 176 S CB 0.290 63.525 63.200 0.058 0.000 0.954 176 S HN 1.040 nan 8.310 nan 0.000 0.572 177 L N 1.470 122.694 121.223 0.002 0.000 1.970 177 L HA -0.077 4.263 4.340 -0.000 0.000 0.212 177 L C 2.840 179.595 176.870 -0.191 0.000 1.071 177 L CA 2.882 57.565 54.840 -0.262 0.000 0.751 177 L CB -1.828 40.145 42.059 -0.144 0.000 0.889 177 L HN 1.078 nan 8.230 nan 0.000 0.432 178 T N -4.049 110.451 114.554 -0.090 0.000 2.803 178 T HA -0.183 4.167 4.350 -0.000 0.000 0.269 178 T C 1.713 176.375 174.700 -0.063 0.000 1.052 178 T CA 1.491 63.551 62.100 -0.067 0.000 1.136 178 T CB -0.608 68.239 68.868 -0.036 0.000 0.864 178 T HN 0.434 nan 8.240 nan 0.000 0.467 179 D N 1.582 121.949 120.400 -0.055 0.000 2.110 179 D HA 0.105 4.745 4.640 -0.000 0.000 0.202 179 D C 2.566 178.835 176.300 -0.051 0.000 0.975 179 D CA 1.254 55.229 54.000 -0.042 0.000 0.839 179 D CB -0.241 40.545 40.800 -0.024 0.000 0.996 179 D HN 0.514 nan 8.370 nan 0.000 0.464 180 A N 1.683 124.462 122.820 -0.068 0.000 1.972 180 A HA -0.122 4.198 4.320 -0.000 0.000 0.219 180 A C 2.167 179.697 177.584 -0.089 0.000 1.169 180 A CA 0.707 52.707 52.037 -0.062 0.000 0.635 180 A CB -0.569 18.384 19.000 -0.078 0.000 0.810 180 A HN 0.229 nan 8.150 nan 0.000 0.446 181 L N -0.464 120.682 121.223 -0.127 0.000 2.027 181 L HA -0.114 4.226 4.340 -0.000 0.000 0.206 181 L C 2.537 179.367 176.870 -0.067 0.000 1.074 181 L CA 2.243 57.018 54.840 -0.108 0.000 0.745 181 L CB -0.738 41.249 42.059 -0.119 0.000 0.898 181 L HN 0.538 nan 8.230 nan 0.000 0.433 182 R N -0.041 120.424 120.500 -0.058 0.000 2.096 182 R HA -0.158 4.182 4.340 -0.000 0.000 0.235 182 R C 2.288 178.565 176.300 -0.039 0.000 1.127 182 R CA 1.484 57.558 56.100 -0.042 0.000 0.968 182 R CB -0.208 30.070 30.300 -0.037 0.000 0.861 182 R HN 0.416 nan 8.270 nan 0.000 0.440 183 I N 0.437 120.984 120.570 -0.038 0.000 2.394 183 I HA -0.185 3.985 4.170 -0.000 0.000 0.251 183 I C 2.447 178.535 176.117 -0.049 0.000 1.136 183 I CA 1.096 62.376 61.300 -0.034 0.000 1.425 183 I CB -0.230 37.763 38.000 -0.011 0.000 1.079 183 I HN 0.270 nan 8.210 nan 0.000 0.425 184 A N 0.312 123.103 122.820 -0.049 0.000 1.897 184 A HA -0.085 4.235 4.320 -0.000 0.000 0.215 184 A C 2.376 179.931 177.584 -0.048 0.000 1.181 184 A CA 1.183 53.187 52.037 -0.056 0.000 0.620 184 A CB -0.764 18.208 19.000 -0.047 0.000 0.821 184 A HN 0.203 nan 8.150 nan 0.000 0.443 185 V N 0.014 119.904 119.914 -0.039 0.000 2.427 185 V HA -0.216 3.904 4.120 -0.000 0.000 0.248 185 V C 2.991 179.066 176.094 -0.031 0.000 1.051 185 V CA 1.821 64.103 62.300 -0.030 0.000 1.048 185 V CB -1.210 30.597 31.823 -0.026 0.000 0.666 185 V HN 0.598 nan 8.190 nan 0.000 0.456 186 A N 0.255 123.054 122.820 -0.036 0.000 1.855 186 A HA -0.054 4.266 4.320 -0.000 0.000 0.215 186 A C 2.432 179.990 177.584 -0.043 0.000 1.191 186 A CA 1.916 53.932 52.037 -0.036 0.000 0.613 186 A CB -0.914 18.065 19.000 -0.036 0.000 0.829 186 A HN 0.549 nan 8.150 nan 0.000 0.442 187 A N -0.973 121.811 122.820 -0.059 0.000 2.019 187 A HA -0.014 4.306 4.320 -0.000 0.000 0.219 187 A C 2.049 179.597 177.584 -0.061 0.000 1.164 187 A CA 1.674 53.666 52.037 -0.076 0.000 0.644 187 A CB -0.491 18.435 19.000 -0.123 0.000 0.805 187 A HN 0.455 nan 8.150 nan 0.000 0.449 188 L N 0.795 121.989 121.223 -0.049 0.000 2.056 188 L HA -0.160 4.180 4.340 -0.000 0.000 0.207 188 L C 2.738 179.595 176.870 -0.022 0.000 1.078 188 L CA 2.358 57.179 54.840 -0.032 0.000 0.749 188 L CB -0.801 41.245 42.059 -0.023 0.000 0.901 188 L HN 0.647 nan 8.230 nan 0.000 0.433 189 R N 0.163 120.650 120.500 -0.022 0.000 2.081 189 R HA 0.023 4.363 4.340 -0.000 0.000 0.235 189 R C 1.060 177.351 176.300 -0.016 0.000 1.131 189 R CA 0.857 56.947 56.100 -0.016 0.000 0.960 189 R CB -1.035 29.255 30.300 -0.016 0.000 0.856 189 R HN 0.280 nan 8.270 nan 0.000 0.436 190 A N 1.710 124.517 122.820 -0.022 0.000 2.511 190 A HA 0.425 4.745 4.320 -0.000 0.000 0.242 190 A C 0.836 178.410 177.584 -0.017 0.000 1.069 190 A CA 0.396 52.421 52.037 -0.021 0.000 0.763 190 A CB -0.517 18.466 19.000 -0.028 0.000 1.001 190 A HN 0.765 nan 8.150 nan 0.000 0.498 204 G N 1.071 109.870 108.800 -0.003 0.000 2.532 204 G HA2 0.479 4.439 3.960 -0.000 0.000 0.291 204 G HA3 0.479 4.439 3.960 -0.000 0.000 0.291 204 G C 0.999 175.898 174.900 -0.000 0.000 1.349 204 G CA -0.320 44.778 45.100 -0.003 0.000 1.038 204 G HN 0.281 nan 8.290 nan 0.000 0.518 205 V N 0.783 120.697 119.914 -0.000 0.000 2.469 205 V HA -0.168 3.952 4.120 -0.000 0.000 0.251 205 V C 3.111 179.209 176.094 0.006 0.000 1.064 205 V CA 2.327 64.629 62.300 0.003 0.000 1.066 205 V CB -0.842 30.982 31.823 0.002 0.000 0.667 205 V HN 0.768 nan 8.190 nan 0.000 0.461 206 A N 0.138 122.961 122.820 0.004 0.000 2.239 206 A HA -0.000 4.319 4.320 -0.000 0.000 0.209 206 A C 2.067 179.655 177.584 0.007 0.000 1.171 206 A CA 1.325 53.365 52.037 0.005 0.000 0.768 206 A CB -0.294 18.707 19.000 0.002 0.000 0.790 206 A HN 0.694 nan 8.150 nan 0.000 0.478 207 S N -1.761 113.944 115.700 0.008 0.000 2.780 207 S HA 0.530 5.000 4.470 -0.000 0.000 0.248 207 S C -0.124 174.486 174.600 0.016 0.000 1.036 207 S CA -0.429 57.777 58.200 0.010 0.000 1.061 207 S CB -0.225 62.979 63.200 0.007 0.000 1.037 207 S HN 0.204 nan 8.310 nan 0.000 0.584 208 L N 1.660 122.894 121.223 0.017 0.000 2.385 208 L HA 0.592 4.932 4.340 -0.000 0.000 0.273 208 L C -0.558 176.331 176.870 0.032 0.000 0.990 208 L CA -0.386 54.467 54.840 0.023 0.000 0.821 208 L CB 2.317 44.384 42.059 0.014 0.000 1.279 208 L HN 0.208 nan 8.230 nan 0.000 0.412 209 E N 2.719 122.947 120.200 0.045 0.000 2.113 209 E HA 0.536 4.886 4.350 -0.000 0.000 0.273 209 E C -1.618 175.021 176.600 0.065 0.000 0.924 209 E CA -0.505 55.931 56.400 0.061 0.000 0.764 209 E CB 1.889 31.637 29.700 0.080 0.000 1.104 209 E HN 0.293 nan 8.360 nan 0.000 0.406 210 V N 2.629 122.575 119.914 0.054 0.000 2.604 210 V HA 0.850 4.970 4.120 -0.000 0.000 0.305 210 V C -0.519 175.594 176.094 0.032 0.000 1.043 210 V CA -0.543 61.786 62.300 0.049 0.000 0.888 210 V CB 1.597 33.427 31.823 0.012 0.000 0.995 210 V HN 0.792 nan 8.190 nan 0.000 0.429 211 A N 3.577 126.430 122.820 0.055 0.000 2.604 211 A HA 0.932 5.252 4.320 -0.000 0.000 0.295 211 A C -1.097 176.514 177.584 0.045 0.000 1.067 211 A CA -0.473 51.531 52.037 -0.055 0.000 0.683 211 A CB 2.106 20.987 19.000 -0.198 0.000 1.281 211 A HN 1.543 nan 8.150 nan 0.000 0.407 212 V N -0.970 118.896 119.914 -0.080 0.000 2.914 212 V HA 0.779 4.899 4.120 -0.000 0.000 0.314 212 V C -0.573 175.559 176.094 0.062 0.000 1.084 212 V CA -0.852 61.479 62.300 0.052 0.000 0.963 212 V CB 1.770 33.655 31.823 0.103 0.000 1.025 212 V HN 0.775 nan 8.190 nan 0.000 0.432 213 L N 2.521 123.845 121.223 0.169 0.000 2.321 213 L HA 0.432 4.772 4.340 -0.000 0.000 0.272 213 L C -0.404 176.539 176.870 0.121 0.000 1.050 213 L CA -0.189 54.768 54.840 0.195 0.000 0.893 213 L CB 0.739 42.943 42.059 0.241 0.000 1.272 213 L HN 0.806 nan 8.230 nan 0.000 0.435 214 D N 2.450 122.915 120.400 0.109 0.000 2.352 214 D HA 0.165 4.805 4.640 -0.000 0.000 0.245 214 D C 1.006 177.345 176.300 0.066 0.000 1.224 214 D CA -0.037 54.013 54.000 0.084 0.000 0.879 214 D CB 1.763 42.620 40.800 0.094 0.000 1.057 214 D HN 0.516 nan 8.370 nan 0.000 0.491 215 A N 4.383 127.216 122.820 0.021 0.000 2.248 215 A HA -0.125 4.195 4.320 -0.000 0.000 0.210 215 A C 1.731 179.386 177.584 0.119 0.000 1.174 215 A CA 0.454 52.517 52.037 0.044 0.000 0.750 215 A CB -0.368 18.622 19.000 -0.016 0.000 0.780 215 A HN 0.679 nan 8.150 nan 0.000 0.478 216 N N -0.027 118.749 118.700 0.126 0.000 2.270 216 N HA 0.029 4.768 4.740 -0.000 0.000 0.198 216 N C -0.270 175.371 175.510 0.219 0.000 1.117 216 N CA -0.068 53.113 53.050 0.219 0.000 0.845 216 N CB 0.151 38.723 38.487 0.140 0.000 0.980 216 N HN 0.453 nan 8.380 nan 0.000 0.486 217 R N 0.916 121.493 120.500 0.129 0.000 2.349 217 R HA 0.233 4.573 4.340 -0.000 0.000 0.299 217 R C -1.625 174.632 176.300 -0.072 0.000 1.027 217 R CA -1.570 54.532 56.100 0.002 0.000 0.958 217 R CB 1.030 31.347 30.300 0.027 0.000 1.047 217 R HN 0.013 nan 8.270 nan 0.000 0.468 218 P HA -0.211 nan 4.420 nan 0.000 0.213 218 P C 0.844 178.098 177.300 -0.078 0.000 1.176 218 P CA 1.559 64.420 63.100 -0.398 0.000 0.919 218 P CB 0.274 31.766 31.700 -0.346 0.000 0.791 219 R N -1.833 118.642 120.500 -0.043 0.000 2.055 219 R HA 0.224 4.564 4.340 -0.000 0.000 0.190 219 R C 0.386 176.696 176.300 0.017 0.000 1.443 219 R CA -0.051 56.055 56.100 0.011 0.000 1.188 219 R CB 0.379 30.674 30.300 -0.008 0.000 1.068 219 R HN -0.097 nan 8.270 nan 0.000 0.475 220 R N 0.659 121.164 120.500 0.009 0.000 2.216 220 R HA 0.270 4.610 4.340 -0.000 0.000 0.332 220 R C 0.257 176.610 176.300 0.088 0.000 1.056 220 R CA 0.183 56.307 56.100 0.041 0.000 0.901 220 R CB 1.587 31.907 30.300 0.035 0.000 1.039 220 R HN 0.390 nan 8.270 nan 0.000 0.456 221 A N 4.322 127.216 122.820 0.123 0.000 2.072 221 A HA -0.020 4.300 4.320 -0.000 0.000 0.216 221 A C 0.436 178.139 177.584 0.199 0.000 1.156 221 A CA 0.180 52.303 52.037 0.142 0.000 0.701 221 A CB 0.021 19.101 19.000 0.133 0.000 0.816 221 A HN 0.654 nan 8.150 nan 0.000 0.458 222 F N 1.065 121.077 119.950 0.104 0.000 2.467 222 F HA 0.489 5.016 4.527 0.000 0.000 0.362 222 F C 0.548 176.410 175.800 0.103 0.000 1.090 222 F CA -0.151 57.928 58.000 0.131 0.000 1.202 222 F CB 0.342 39.418 39.000 0.125 0.000 1.113 222 F HN 0.092 nan 8.300 nan 0.000 0.541 223 R N 6.100 126.388 120.500 -0.354 0.000 2.564 223 R HA 0.398 4.738 4.340 -0.000 0.000 0.284 223 R C -1.141 174.953 176.300 -0.343 0.000 1.031 223 R CA -0.877 55.108 56.100 -0.192 0.000 0.904 223 R CB 1.403 31.669 30.300 -0.056 0.000 1.199 223 R HN 0.743 nan 8.270 nan 0.000 0.443 224 R N 3.925 124.328 120.500 -0.162 0.000 2.349 224 R HA 0.408 4.748 4.340 -0.000 0.000 0.299 224 R C -0.286 175.989 176.300 -0.042 0.000 1.027 224 R CA -0.381 55.660 56.100 -0.097 0.000 0.958 224 R CB 1.128 31.449 30.300 0.034 0.000 1.047 224 R HN 0.458 nan 8.270 nan 0.000 0.468 225 I N 3.139 123.687 120.570 -0.036 0.000 2.388 225 I HA 0.178 4.348 4.170 -0.000 0.000 0.281 225 I C 0.138 176.253 176.117 -0.003 0.000 1.046 225 I CA -0.350 60.938 61.300 -0.019 0.000 1.187 225 I CB 1.225 39.206 38.000 -0.031 0.000 1.351 225 I HN 0.645 nan 8.210 nan 0.000 0.472 226 T N 1.172 115.730 114.554 0.007 0.000 2.930 226 T HA 0.785 5.135 4.350 -0.000 0.000 0.290 226 T C 0.825 175.531 174.700 0.010 0.000 1.052 226 T CA -0.059 62.049 62.100 0.014 0.000 1.017 226 T CB 1.947 70.830 68.868 0.025 0.000 1.137 226 T HN 0.780 nan 8.240 nan 0.000 0.511 227 G N 1.531 110.337 108.800 0.010 0.000 2.690 227 G HA2 -0.415 3.545 3.960 -0.000 0.000 0.334 227 G HA3 -0.415 3.545 3.960 -0.000 0.000 0.334 227 G C 1.347 176.249 174.900 0.004 0.000 1.250 227 G CA 1.532 46.637 45.100 0.007 0.000 0.994 227 G HN 1.453 nan 8.290 nan 0.000 0.549 228 S N 0.505 116.207 115.700 0.004 0.000 2.370 228 S HA 0.001 4.471 4.470 -0.000 0.000 0.226 228 S C 2.777 177.377 174.600 0.000 0.000 1.033 228 S CA 2.414 60.615 58.200 0.002 0.000 1.011 228 S CB -0.686 62.517 63.200 0.004 0.000 0.852 228 S HN 1.770 nan 8.310 nan 0.000 0.457 229 A N 0.595 123.416 122.820 0.001 0.000 2.014 229 A HA 0.104 4.424 4.320 -0.000 0.000 0.218 229 A C 2.055 179.635 177.584 -0.007 0.000 1.163 229 A CA 1.311 53.346 52.037 -0.002 0.000 0.652 229 A CB -0.563 18.436 19.000 -0.000 0.000 0.808 229 A HN 0.555 nan 8.150 nan 0.000 0.449 230 L N -0.627 120.591 121.223 -0.007 0.000 2.179 230 L HA -0.005 4.335 4.340 -0.000 0.000 0.208 230 L C 2.282 179.144 176.870 -0.012 0.000 1.096 230 L CA 2.148 56.980 54.840 -0.012 0.000 0.779 230 L CB -0.618 41.437 42.059 -0.007 0.000 0.922 230 L HN 0.509 nan 8.230 nan 0.000 0.443 231 Q N -0.427 119.368 119.800 -0.008 0.000 2.167 231 Q HA -0.036 4.304 4.340 -0.000 0.000 0.202 231 Q C 1.536 177.530 176.000 -0.010 0.000 0.970 231 Q CA 1.236 57.035 55.803 -0.008 0.000 0.855 231 Q CB -0.136 28.599 28.738 -0.005 0.000 0.911 231 Q HN 0.607 nan 8.270 nan 0.000 0.438 232 A N -0.463 122.351 122.820 -0.009 0.000 2.346 232 A HA 0.145 4.465 4.320 -0.000 0.000 0.242 232 A C 0.834 178.409 177.584 -0.014 0.000 1.323 232 A CA 0.187 52.218 52.037 -0.010 0.000 0.940 232 A CB 0.115 19.111 19.000 -0.006 0.000 0.943 232 A HN 0.368 nan 8.150 nan 0.000 0.501 233 L N -1.653 119.558 121.223 -0.020 0.000 3.017 233 L HA 0.339 4.679 4.340 -0.000 0.000 0.265 233 L C -0.064 176.786 176.870 -0.032 0.000 1.128 233 L CA 0.589 55.411 54.840 -0.029 0.000 0.984 233 L CB 0.485 42.521 42.059 -0.038 0.000 1.464 233 L HN 0.428 nan 8.230 nan 0.000 0.556 234 L N 0.000 121.208 121.223 -0.026 0.000 2.949 234 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 234 L CA 0.000 54.825 54.840 -0.025 0.000 0.813 234 L CB 0.000 42.045 42.059 -0.024 0.000 0.961 234 L HN 0.000 nan 8.230 nan 0.000 0.502