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 3h6i_1_Y 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 RAXXXXXXXX XXXXXGVASL 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 0.000 177.305 177.300 0.009 0.000 1.155 9 P CA 0.000 63.103 63.100 0.005 0.000 0.800 9 P CB 0.000 31.704 31.700 0.007 0.000 0.726 10 E N 0.539 120.747 120.200 0.014 0.000 2.110 10 E HA -0.168 4.182 4.350 0.000 0.000 0.193 10 E C 2.057 178.672 176.600 0.026 0.000 0.988 10 E CA 2.306 58.719 56.400 0.022 0.000 0.804 10 E CB -0.199 29.516 29.700 0.025 0.000 0.745 10 E HN 0.484 nan 8.360 nan 0.000 0.458 11 Q N -0.383 119.430 119.800 0.022 0.000 2.124 11 Q HA -0.171 4.169 4.340 0.000 0.000 0.202 11 Q C 1.981 177.993 176.000 0.019 0.000 0.977 11 Q CA 1.633 57.450 55.803 0.023 0.000 0.850 11 Q CB -0.260 28.488 28.738 0.018 0.000 0.901 11 Q HN 0.323 nan 8.270 nan 0.000 0.429 12 A N 1.319 124.145 122.820 0.011 0.000 1.902 12 A HA -0.211 4.110 4.320 0.000 0.000 0.217 12 A C 2.113 179.698 177.584 0.002 0.000 1.181 12 A CA 1.587 53.626 52.037 0.003 0.000 0.623 12 A CB -0.718 18.279 19.000 -0.004 0.000 0.818 12 A HN 0.654 nan 8.150 nan 0.000 0.443 13 M N -0.842 118.761 119.600 0.006 0.000 2.159 13 M HA -0.172 4.308 4.480 0.000 0.000 0.263 13 M C 2.230 178.559 176.300 0.048 0.000 1.063 13 M CA 2.095 57.398 55.300 0.007 0.000 1.110 13 M CB -0.174 32.437 32.600 0.018 0.000 1.374 13 M HN 0.426 nan 8.290 nan 0.000 0.411 14 R N 0.305 120.840 120.500 0.059 0.000 2.127 14 R HA -0.152 4.188 4.340 0.000 0.000 0.238 14 R C 1.822 178.161 176.300 0.066 0.000 1.134 14 R CA 1.918 58.066 56.100 0.081 0.000 0.975 14 R CB -0.161 30.174 30.300 0.059 0.000 0.865 14 R HN 0.560 nan 8.270 nan 0.000 0.447 15 E N -0.111 120.110 120.200 0.034 0.000 2.072 15 E HA -0.199 4.151 4.350 0.000 0.000 0.191 15 E C 2.121 178.726 176.600 0.009 0.000 0.985 15 E CA 0.995 57.405 56.400 0.016 0.000 0.801 15 E CB -0.064 29.638 29.700 0.003 0.000 0.750 15 E HN 0.372 nan 8.360 nan 0.000 0.452 16 R N 0.650 121.149 120.500 -0.003 0.000 2.091 16 R HA -0.103 4.237 4.340 0.000 0.000 0.238 16 R C 2.600 178.930 176.300 0.050 0.000 1.136 16 R CA 1.548 57.629 56.100 -0.032 0.000 0.959 16 R CB -0.165 30.041 30.300 -0.158 0.000 0.856 16 R HN 0.032 nan 8.270 nan 0.000 0.437 17 S N 0.713 116.509 115.700 0.161 0.000 2.368 17 S HA -0.128 4.342 4.470 0.000 0.000 0.225 17 S C 1.676 176.251 174.600 -0.043 0.000 1.030 17 S CA 0.969 59.305 58.200 0.227 0.000 0.999 17 S CB -0.126 63.282 63.200 0.347 0.000 0.844 17 S HN 0.281 nan 8.310 nan 0.000 0.459 18 E N 1.247 121.445 120.200 -0.004 0.000 2.110 18 E HA -0.063 4.287 4.350 0.000 0.000 0.193 18 E C 2.051 178.608 176.600 -0.072 0.000 0.988 18 E CA 0.518 56.897 56.400 -0.037 0.000 0.804 18 E CB -0.418 29.280 29.700 -0.003 0.000 0.745 18 E HN 0.458 nan 8.360 nan 0.000 0.458 19 L N 0.310 121.500 121.223 -0.055 0.000 2.046 19 L HA -0.191 4.149 4.340 0.000 0.000 0.208 19 L C 2.287 179.105 176.870 -0.087 0.000 1.077 19 L CA 1.663 56.473 54.840 -0.050 0.000 0.747 19 L CB -0.255 41.788 42.059 -0.028 0.000 0.896 19 L HN 0.049 nan 8.230 nan 0.000 0.432 20 A N -0.123 122.602 122.820 -0.159 0.000 1.898 20 A HA -0.238 4.082 4.320 0.000 0.000 0.216 20 A C 2.407 179.795 177.584 -0.326 0.000 1.181 20 A CA 1.570 53.455 52.037 -0.253 0.000 0.620 20 A CB -0.628 18.124 19.000 -0.413 0.000 0.819 20 A HN 0.491 nan 8.150 nan 0.000 0.442 21 R N 0.008 120.249 120.500 -0.432 0.000 2.080 21 R HA -0.187 4.153 4.340 0.000 0.000 0.236 21 R C 2.153 178.396 176.300 -0.094 0.000 1.137 21 R CA 2.079 58.030 56.100 -0.250 0.000 0.943 21 R CB -0.309 29.896 30.300 -0.159 0.000 0.846 21 R HN 0.509 nan 8.270 nan 0.000 0.431 22 K N -0.931 119.424 120.400 -0.074 0.000 2.113 22 K HA -0.141 4.179 4.320 0.000 0.000 0.208 22 K C 2.002 178.591 176.600 -0.019 0.000 1.047 22 K CA 1.491 57.759 56.287 -0.032 0.000 0.928 22 K CB -0.317 32.167 32.500 -0.026 0.000 0.716 22 K HN 0.423 nan 8.250 nan 0.000 0.446 23 G N 0.946 109.730 108.800 -0.027 0.000 2.422 23 G HA2 -0.187 3.773 3.960 0.000 0.000 0.218 23 G HA3 -0.187 3.773 3.960 0.000 0.000 0.218 23 G C 1.461 176.374 174.900 0.020 0.000 1.140 23 G CA 0.518 45.617 45.100 -0.002 0.000 0.775 23 G HN 0.149 nan 8.290 nan 0.000 0.545 24 I N 1.223 121.802 120.570 0.015 0.000 2.286 24 I HA -0.045 4.125 4.170 0.000 0.000 0.245 24 I C 3.192 179.331 176.117 0.037 0.000 1.104 24 I CA 0.832 62.157 61.300 0.042 0.000 1.397 24 I CB -0.114 37.918 38.000 0.053 0.000 1.072 24 I HN 0.202 nan 8.210 nan 0.000 0.417 25 A N 0.611 123.445 122.820 0.023 0.000 2.019 25 A HA -0.205 4.115 4.320 0.000 0.000 0.219 25 A C 2.424 180.022 177.584 0.024 0.000 1.164 25 A CA 1.412 53.463 52.037 0.023 0.000 0.644 25 A CB -0.588 18.422 19.000 0.016 0.000 0.805 25 A HN 0.336 nan 8.150 nan 0.000 0.449 26 R N -0.621 119.893 120.500 0.024 0.000 2.153 26 R HA 0.172 4.512 4.340 0.000 0.000 0.218 26 R C 0.981 177.303 176.300 0.036 0.000 1.072 26 R CA 0.662 56.777 56.100 0.025 0.000 0.990 26 R CB -0.207 30.105 30.300 0.020 0.000 0.889 26 R HN 0.494 nan 8.270 nan 0.000 0.452 27 A N 1.271 124.120 122.820 0.049 0.000 2.287 27 A HA 0.282 4.602 4.320 0.000 0.000 0.273 27 A C -0.397 177.223 177.584 0.059 0.000 1.091 27 A CA -0.548 51.530 52.037 0.069 0.000 0.817 27 A CB 0.476 19.538 19.000 0.103 0.000 1.069 27 A HN 0.064 nan 8.150 nan 0.000 0.492 28 K N 0.614 121.055 120.400 0.068 0.000 2.286 28 K HA 0.254 4.574 4.320 0.000 0.000 0.256 28 K C 0.099 176.725 176.600 0.044 0.000 0.999 28 K CA 0.224 56.544 56.287 0.054 0.000 0.908 28 K CB 0.460 32.998 32.500 0.063 0.000 0.981 28 K HN 0.628 nan 8.250 nan 0.000 0.500 29 S N 0.226 115.945 115.700 0.033 0.000 2.617 29 S HA 0.509 4.979 4.470 0.000 0.000 0.283 29 S C -0.380 174.233 174.600 0.021 0.000 1.189 29 S CA -0.894 57.320 58.200 0.023 0.000 1.036 29 S CB 1.444 64.657 63.200 0.021 0.000 1.014 29 S HN 0.279 nan 8.310 nan 0.000 0.522 30 V N 2.018 121.940 119.914 0.014 0.000 2.789 30 V HA 0.623 4.743 4.120 0.000 0.000 0.311 30 V C -0.750 175.372 176.094 0.047 0.000 1.073 30 V CA -0.697 61.617 62.300 0.024 0.000 0.921 30 V CB 1.950 33.762 31.823 -0.018 0.000 1.009 30 V HN 0.624 nan 8.190 nan 0.000 0.426 31 V N 2.530 122.490 119.914 0.076 0.000 2.588 31 V HA 0.881 5.001 4.120 0.000 0.000 0.304 31 V C -0.099 176.073 176.094 0.130 0.000 1.042 31 V CA -0.338 62.014 62.300 0.087 0.000 0.877 31 V CB 2.004 33.853 31.823 0.044 0.000 0.996 31 V HN 1.107 nan 8.190 nan 0.000 0.425 32 A N 6.082 128.976 122.820 0.124 0.000 2.335 32 A HA 0.960 5.280 4.320 0.000 0.000 0.304 32 A C -1.196 176.413 177.584 0.041 0.000 1.118 32 A CA -0.431 51.635 52.037 0.048 0.000 0.757 32 A CB 1.134 20.195 19.000 0.102 0.000 1.188 32 A HN 1.074 nan 8.150 nan 0.000 0.460 33 L N -0.054 121.171 121.223 0.003 0.000 2.393 33 L HA 0.974 5.314 4.340 0.000 0.000 0.260 33 L C -0.038 176.925 176.870 0.156 0.000 1.002 33 L CA -0.955 53.968 54.840 0.139 0.000 0.818 33 L CB 1.463 43.677 42.059 0.258 0.000 1.369 33 L HN 0.779 nan 8.230 nan 0.000 0.412 34 A N 1.489 124.458 122.820 0.248 0.000 2.366 34 A HA 0.665 4.985 4.320 0.000 0.000 0.272 34 A C -0.728 177.056 177.584 0.333 0.000 1.135 34 A CA -0.032 52.148 52.037 0.240 0.000 0.804 34 A CB -0.229 18.898 19.000 0.212 0.000 1.064 34 A HN 1.029 nan 8.150 nan 0.000 0.499 35 Y N -0.440 119.893 120.300 0.055 0.000 2.857 35 Y HA 0.689 5.239 4.550 0.000 0.000 0.318 35 Y C 1.122 177.024 175.900 0.004 0.000 1.313 35 Y CA -0.340 57.767 58.100 0.012 0.000 1.117 35 Y CB 0.738 39.190 38.460 -0.014 0.000 1.344 35 Y HN 0.603 nan 8.280 nan 0.000 0.525 36 A N 0.711 123.452 122.820 -0.131 0.000 1.858 36 A HA 0.039 4.359 4.320 0.000 0.000 0.216 36 A C 1.891 179.206 177.584 -0.448 0.000 1.190 36 A CA 1.844 53.755 52.037 -0.209 0.000 0.617 36 A CB -1.713 17.268 19.000 -0.031 0.000 0.827 36 A HN 1.172 nan 8.150 nan 0.000 0.443 37 G N -2.181 106.092 108.800 -0.878 0.000 3.088 37 G HA2 0.451 4.411 3.960 0.000 0.000 0.212 37 G HA3 0.451 4.411 3.960 0.000 0.000 0.212 37 G C 0.707 175.162 174.900 -0.741 0.000 1.173 37 G CA 0.801 45.500 45.100 -0.669 0.000 0.779 37 G HN 1.451 nan 8.290 nan 0.000 0.540 38 G N -1.350 106.884 108.800 -0.944 0.000 2.249 38 G HA2 0.159 4.119 3.960 0.000 0.000 0.089 38 G HA3 0.159 4.119 3.960 0.000 0.000 0.089 38 G C -1.339 173.439 174.900 -0.203 0.000 1.206 38 G CA 0.013 44.867 45.100 -0.410 0.000 1.190 38 G HN 0.614 nan 8.290 nan 0.000 0.454 39 V N 0.844 120.774 119.914 0.025 0.000 2.735 39 V HA 0.789 4.909 4.120 0.000 0.000 0.310 39 V C -0.760 175.341 176.094 0.012 0.000 1.061 39 V CA -0.568 61.734 62.300 0.004 0.000 0.913 39 V CB 1.664 33.357 31.823 -0.216 0.000 1.005 39 V HN 1.046 nan 8.190 nan 0.000 0.428 40 L N 4.114 125.272 121.223 -0.108 0.000 2.362 40 L HA 0.754 5.094 4.340 0.000 0.000 0.275 40 L C -1.530 175.173 176.870 -0.278 0.000 0.998 40 L CA 0.103 54.841 54.840 -0.171 0.000 0.820 40 L CB 1.522 43.454 42.059 -0.212 0.000 1.270 40 L HN 0.459 nan 8.230 nan 0.000 0.415 41 F N 4.713 124.688 119.950 0.042 0.000 2.467 41 F HA 0.699 5.226 4.527 -0.000 0.000 0.336 41 F C -0.357 175.454 175.800 0.018 0.000 1.123 41 F CA -0.743 57.287 58.000 0.050 0.000 0.964 41 F CB 2.070 41.127 39.000 0.095 0.000 1.136 41 F HN 0.129 nan 8.300 nan 0.000 0.447 42 V N 2.845 122.879 119.914 0.200 0.000 2.577 42 V HA 0.875 4.995 4.120 0.000 0.000 0.303 42 V C -0.587 175.565 176.094 0.096 0.000 1.042 42 V CA -0.833 61.532 62.300 0.108 0.000 0.872 42 V CB 1.507 33.357 31.823 0.046 0.000 0.998 42 V HN 0.904 nan 8.190 nan 0.000 0.423 43 A N 3.255 126.124 122.820 0.080 0.000 2.435 43 A HA 0.774 5.094 4.320 0.000 0.000 0.304 43 A C -0.514 177.101 177.584 0.051 0.000 1.064 43 A CA -0.706 51.367 52.037 0.061 0.000 0.727 43 A CB 1.290 20.325 19.000 0.058 0.000 1.284 43 A HN 0.792 nan 8.150 nan 0.000 0.415 44 E N 1.350 121.576 120.200 0.044 0.000 2.104 44 E HA 0.208 4.558 4.350 0.000 0.000 0.278 44 E C -0.880 175.751 176.600 0.053 0.000 1.127 44 E CA 0.056 56.480 56.400 0.040 0.000 0.897 44 E CB 0.367 30.088 29.700 0.034 0.000 1.043 44 E HN 0.452 nan 8.360 nan 0.000 0.410 45 N N 4.569 123.299 118.700 0.051 0.000 2.621 45 N HA 0.142 4.882 4.740 0.000 0.000 0.271 45 N C -2.227 173.307 175.510 0.039 0.000 1.181 45 N CA -1.657 51.428 53.050 0.058 0.000 0.805 45 N CB 1.208 39.744 38.487 0.081 0.000 1.351 45 N HN 0.100 nan 8.380 nan 0.000 0.539 46 P HA -0.066 nan 4.420 nan 0.000 0.217 46 P C 0.376 177.680 177.300 0.006 0.000 1.151 46 P CA 0.504 63.612 63.100 0.014 0.000 0.828 46 P CB 0.147 31.852 31.700 0.009 0.000 0.788 47 S N 0.541 116.240 115.700 -0.001 0.000 2.546 47 S HA -0.022 4.448 4.470 0.000 0.000 0.290 47 S C 1.674 176.267 174.600 -0.012 0.000 1.290 47 S CA -0.398 57.788 58.200 -0.023 0.000 1.069 47 S CB 0.282 63.447 63.200 -0.059 0.000 0.846 47 S HN 0.129 nan 8.310 nan 0.000 0.495 48 R N 3.188 123.676 120.500 -0.020 0.000 2.092 48 R HA -0.009 4.331 4.340 0.000 0.000 0.231 48 R C 1.993 178.290 176.300 -0.005 0.000 1.119 48 R CA 1.536 57.631 56.100 -0.008 0.000 0.970 48 R CB -0.564 29.729 30.300 -0.011 0.000 0.864 48 R HN 0.607 nan 8.270 nan 0.000 0.440 49 S N 0.081 115.762 115.700 -0.032 0.000 2.604 49 S HA 0.234 4.704 4.470 0.000 0.000 0.235 49 S C 0.534 175.100 174.600 -0.056 0.000 1.043 49 S CA -0.735 57.447 58.200 -0.029 0.000 0.997 49 S CB 0.420 63.596 63.200 -0.040 0.000 0.956 49 S HN 0.159 nan 8.310 nan 0.000 0.535 50 L N 3.419 124.555 121.223 -0.146 0.000 2.375 50 L HA 0.410 4.750 4.340 0.000 0.000 0.276 50 L C -0.091 176.831 176.870 0.087 0.000 1.162 50 L CA -0.351 54.309 54.840 -0.300 0.000 0.991 50 L CB 0.357 41.953 42.059 -0.770 0.000 1.315 50 L HN 0.274 nan 8.230 nan 0.000 0.431 51 Q N 2.167 122.136 119.800 0.282 0.000 2.337 51 Q HA 0.086 4.426 4.340 0.000 0.000 0.270 51 Q C 0.511 176.824 176.000 0.521 0.000 1.002 51 Q CA 0.284 56.290 55.803 0.339 0.000 0.888 51 Q CB 1.288 30.174 28.738 0.247 0.000 1.222 51 Q HN 0.440 nan 8.270 nan 0.000 0.400 52 K N 1.621 122.236 120.400 0.359 0.000 2.360 52 K HA 0.260 4.580 4.320 0.000 0.000 0.196 52 K C 0.001 176.646 176.600 0.076 0.000 1.049 52 K CA 0.298 56.725 56.287 0.234 0.000 1.049 52 K CB 0.739 33.290 32.500 0.084 0.000 0.881 52 K HN 0.471 nan 8.250 nan 0.000 0.542 53 I N 0.429 121.078 120.570 0.131 0.000 2.509 53 I HA 0.220 4.390 4.170 0.000 0.000 0.293 53 I C -0.538 175.665 176.117 0.143 0.000 1.020 53 I CA -0.698 60.634 61.300 0.052 0.000 1.088 53 I CB 2.158 40.187 38.000 0.048 0.000 1.267 53 I HN -0.148 nan 8.210 nan 0.000 0.430 54 S N 3.747 119.442 115.700 -0.008 0.000 2.565 54 S HA 0.289 4.759 4.470 0.000 0.000 0.269 54 S C -1.231 172.851 174.600 -0.864 0.000 1.153 54 S CA -0.727 57.237 58.200 -0.393 0.000 0.835 54 S CB 1.685 64.760 63.200 -0.208 0.000 1.122 54 S HN 0.675 nan 8.310 nan 0.000 0.462 55 E N 1.875 121.247 120.200 -1.380 0.000 2.373 55 E HA 0.309 4.659 4.350 0.000 0.000 0.267 55 E C 0.155 176.581 176.600 -0.290 0.000 1.032 55 E CA -0.133 55.742 56.400 -0.875 0.000 0.889 55 E CB 0.545 29.857 29.700 -0.646 0.000 0.984 55 E HN 0.635 nan 8.360 nan 0.000 0.425 56 L N 3.361 124.555 121.223 -0.048 0.000 2.519 56 L HA 0.264 4.604 4.340 0.000 0.000 0.194 56 L C 0.020 177.013 176.870 0.205 0.000 1.072 56 L CA -0.034 54.852 54.840 0.076 0.000 0.845 56 L CB 0.388 42.555 42.059 0.179 0.000 1.138 56 L HN 0.589 nan 8.230 nan 0.000 0.487 57 Y N -0.795 119.531 120.300 0.043 0.000 2.900 57 Y HA 0.152 4.702 4.550 -0.000 0.000 0.318 57 Y C 0.281 176.225 175.900 0.074 0.000 1.457 57 Y CA -1.029 57.106 58.100 0.057 0.000 1.082 57 Y CB 0.767 39.272 38.460 0.075 0.000 1.419 57 Y HN -0.090 nan 8.280 nan 0.000 0.459 58 D N 0.030 120.347 120.400 -0.138 0.000 2.104 58 D HA -0.120 4.520 4.640 0.000 0.000 0.194 58 D C 1.253 177.582 176.300 0.049 0.000 0.994 58 D CA 1.637 55.592 54.000 -0.075 0.000 0.830 58 D CB 0.184 40.935 40.800 -0.081 0.000 0.959 58 D HN 0.289 nan 8.370 nan 0.000 0.452 59 R N -0.096 120.452 120.500 0.079 0.000 2.437 59 R HA 0.246 4.586 4.340 0.000 0.000 0.257 59 R C -0.190 176.206 176.300 0.160 0.000 0.927 59 R CA -0.112 56.020 56.100 0.052 0.000 1.078 59 R CB 0.581 30.791 30.300 -0.149 0.000 1.161 59 R HN 0.057 nan 8.270 nan 0.000 0.529 60 V N 0.459 120.508 119.914 0.225 0.000 2.435 60 V HA 0.707 4.827 4.120 0.000 0.000 0.290 60 V C 0.567 176.845 176.094 0.308 0.000 1.030 60 V CA -0.865 61.599 62.300 0.273 0.000 0.881 60 V CB 1.733 33.715 31.823 0.264 0.000 0.983 60 V HN 0.253 nan 8.190 nan 0.000 0.445 61 G N 2.452 111.493 108.800 0.402 0.000 2.537 61 G HA2 0.745 4.705 3.960 0.000 0.000 0.308 61 G HA3 0.745 4.705 3.960 0.000 0.000 0.308 61 G C -1.802 173.305 174.900 0.345 0.000 1.237 61 G CA -0.520 44.836 45.100 0.426 0.000 0.968 61 G HN 0.511 nan 8.290 nan 0.000 0.481 62 F N 0.449 120.320 119.950 -0.133 0.000 2.576 62 F HA 0.789 5.316 4.527 0.000 0.000 0.313 62 F C -0.285 175.237 175.800 -0.464 0.000 1.078 62 F CA -0.647 57.246 58.000 -0.178 0.000 0.921 62 F CB 2.363 41.298 39.000 -0.109 0.000 1.232 62 F HN 0.812 nan 8.300 nan 0.000 0.459 63 A N 3.338 125.627 122.820 -0.885 0.000 2.566 63 A HA 0.934 5.254 4.320 0.000 0.000 0.297 63 A C -1.894 175.120 177.584 -0.949 0.000 1.059 63 A CA -0.065 51.549 52.037 -0.705 0.000 0.691 63 A CB 1.163 19.935 19.000 -0.381 0.000 1.282 63 A HN 1.704 nan 8.150 nan 0.000 0.401 64 A N 0.208 122.539 122.820 -0.814 0.000 2.594 64 A HA 1.048 5.368 4.320 0.000 0.000 0.291 64 A C -0.511 176.607 177.584 -0.777 0.000 1.105 64 A CA -0.063 51.444 52.037 -0.882 0.000 0.694 64 A CB 1.323 19.641 19.000 -1.137 0.000 1.291 64 A HN 2.644 nan 8.150 nan 0.000 0.410 65 A N -0.468 122.047 122.820 -0.509 0.000 2.475 65 A HA 1.017 5.337 4.320 0.000 0.000 0.301 65 A C 0.259 177.854 177.584 0.019 0.000 1.059 65 A CA 0.290 52.202 52.037 -0.208 0.000 0.710 65 A CB 1.225 20.175 19.000 -0.083 0.000 1.288 65 A HN 2.874 nan 8.150 nan 0.000 0.408 66 G N 0.546 109.489 108.800 0.238 0.000 2.236 66 G HA2 0.142 4.102 3.960 0.000 0.000 0.231 66 G HA3 0.142 4.102 3.960 0.000 0.000 0.231 66 G C -0.663 174.452 174.900 0.357 0.000 1.334 66 G CA -0.355 44.913 45.100 0.281 0.000 1.137 66 G HN 0.826 nan 8.290 nan 0.000 0.482 67 K N 0.615 121.127 120.400 0.186 0.000 2.338 67 K HA 0.431 4.751 4.320 0.000 0.000 0.290 67 K C 1.254 177.668 176.600 -0.309 0.000 1.069 67 K CA -0.327 55.959 56.287 -0.001 0.000 0.941 67 K CB 0.214 32.672 32.500 -0.070 0.000 1.023 67 K HN 0.430 nan 8.250 nan 0.000 0.477 68 F N 5.117 124.708 119.950 -0.598 0.000 2.063 68 F HA -0.390 4.137 4.527 0.000 0.000 0.298 68 F C 1.622 176.910 175.800 -0.853 0.000 1.105 68 F CA 2.719 60.019 58.000 -1.166 0.000 1.215 68 F CB -0.324 38.337 39.000 -0.564 0.000 0.972 68 F HN 0.817 nan 8.300 nan 0.000 0.483 69 N N -0.660 117.782 118.700 -0.430 0.000 2.205 69 N HA -0.222 4.518 4.740 0.000 0.000 0.186 69 N C 1.464 176.697 175.510 -0.461 0.000 1.015 69 N CA 1.755 54.584 53.050 -0.368 0.000 0.862 69 N CB -0.613 37.786 38.487 -0.147 0.000 0.986 69 N HN 0.544 nan 8.380 nan 0.000 0.429 70 E N -0.169 119.711 120.200 -0.533 0.000 2.086 70 E HA -0.078 4.272 4.350 0.000 0.000 0.190 70 E C 1.497 177.947 176.600 -0.249 0.000 0.975 70 E CA 1.039 57.058 56.400 -0.635 0.000 0.813 70 E CB -0.167 28.954 29.700 -0.965 0.000 0.768 70 E HN 0.676 nan 8.360 nan 0.000 0.457 71 F N 0.719 120.549 119.950 -0.200 0.000 2.512 71 F HA 0.134 4.661 4.527 -0.000 0.000 0.296 71 F C 1.614 177.340 175.800 -0.123 0.000 1.110 71 F CA 0.676 58.648 58.000 -0.047 0.000 1.446 71 F CB -0.464 38.557 39.000 0.035 0.000 1.092 71 F HN -0.150 nan 8.300 nan 0.000 0.554 72 D N 0.855 121.003 120.400 -0.421 0.000 2.144 72 D HA -0.204 4.436 4.640 0.000 0.000 0.200 72 D C 1.982 178.152 176.300 -0.216 0.000 0.978 72 D CA 1.358 55.089 54.000 -0.448 0.000 0.833 72 D CB -0.306 39.899 40.800 -0.991 0.000 0.961 72 D HN 0.249 nan 8.370 nan 0.000 0.470 73 N N -0.544 118.060 118.700 -0.160 0.000 2.166 73 N HA -0.085 4.655 4.740 0.000 0.000 0.186 73 N C 1.675 177.233 175.510 0.080 0.000 1.019 73 N CA 0.968 54.007 53.050 -0.018 0.000 0.856 73 N CB -0.121 38.392 38.487 0.042 0.000 0.993 73 N HN 0.245 nan 8.380 nan 0.000 0.426 74 L N -0.401 120.915 121.223 0.155 0.000 2.240 74 L HA 0.041 4.381 4.340 0.000 0.000 0.211 74 L C 2.569 179.543 176.870 0.175 0.000 1.106 74 L CA 0.455 55.457 54.840 0.270 0.000 0.793 74 L CB -0.328 41.919 42.059 0.314 0.000 0.927 74 L HN 0.212 nan 8.230 nan 0.000 0.446 75 R N 0.634 121.030 120.500 -0.172 0.000 2.066 75 R HA -0.128 4.213 4.340 0.000 0.000 0.232 75 R C 2.461 178.605 176.300 -0.259 0.000 1.131 75 R CA 1.284 56.993 56.100 -0.650 0.000 0.955 75 R CB -0.005 29.822 30.300 -0.788 0.000 0.851 75 R HN 0.264 nan 8.270 nan 0.000 0.432 76 R N -0.680 119.740 120.500 -0.134 0.000 2.073 76 R HA -0.069 4.271 4.340 0.000 0.000 0.234 76 R C 2.383 178.678 176.300 -0.008 0.000 1.134 76 R CA 1.395 57.457 56.100 -0.063 0.000 0.952 76 R CB -0.557 29.718 30.300 -0.042 0.000 0.850 76 R HN 0.372 nan 8.270 nan 0.000 0.433 77 G N 0.045 108.866 108.800 0.035 0.000 2.432 77 G HA2 -0.209 3.751 3.960 0.000 0.000 0.219 77 G HA3 -0.209 3.751 3.960 0.000 0.000 0.219 77 G C 1.446 176.374 174.900 0.046 0.000 1.135 77 G CA 0.840 45.976 45.100 0.060 0.000 0.767 77 G HN 0.462 nan 8.290 nan 0.000 0.550 78 G N 0.868 109.691 108.800 0.037 0.000 2.394 78 G HA2 -0.087 3.873 3.960 0.000 0.000 0.215 78 G HA3 -0.087 3.873 3.960 0.000 0.000 0.215 78 G C 1.745 176.673 174.900 0.048 0.000 1.165 78 G CA 0.595 45.665 45.100 -0.049 0.000 0.784 78 G HN 0.426 nan 8.290 nan 0.000 0.535 79 I N 0.139 120.724 120.570 0.024 0.000 2.315 79 I HA -0.168 4.002 4.170 0.000 0.000 0.248 79 I C 2.830 178.976 176.117 0.049 0.000 1.117 79 I CA 1.185 62.508 61.300 0.038 0.000 1.404 79 I CB -0.055 37.938 38.000 -0.012 0.000 1.071 79 I HN 0.168 nan 8.210 nan 0.000 0.419 80 Q N 0.790 120.615 119.800 0.041 0.000 2.050 80 Q HA -0.249 4.091 4.340 0.000 0.000 0.202 80 Q C 2.050 178.070 176.000 0.032 0.000 0.980 80 Q CA 2.004 57.827 55.803 0.034 0.000 0.840 80 Q CB -0.501 28.260 28.738 0.039 0.000 0.898 80 Q HN 0.483 nan 8.270 nan 0.000 0.424 81 F N 0.141 120.049 119.950 -0.071 0.000 2.075 81 F HA -0.088 4.439 4.527 0.000 0.000 0.297 81 F C 1.944 177.682 175.800 -0.103 0.000 1.113 81 F CA 1.699 59.643 58.000 -0.092 0.000 1.218 81 F CB -0.742 38.167 39.000 -0.152 0.000 0.984 81 F HN 0.134 nan 8.300 nan 0.000 0.472 82 A N 0.095 122.861 122.820 -0.091 0.000 1.883 82 A HA -0.215 4.105 4.320 0.000 0.000 0.217 82 A C 1.959 179.352 177.584 -0.318 0.000 1.186 82 A CA 2.111 53.977 52.037 -0.285 0.000 0.624 82 A CB -1.108 17.808 19.000 -0.140 0.000 0.822 82 A HN 0.472 nan 8.150 nan 0.000 0.444 83 D N -0.726 119.652 120.400 -0.037 0.000 2.144 83 D HA -0.078 4.562 4.640 0.000 0.000 0.199 83 D C 2.040 178.344 176.300 0.005 0.000 0.984 83 D CA 1.779 55.834 54.000 0.090 0.000 0.834 83 D CB -0.634 40.218 40.800 0.086 0.000 0.955 83 D HN 0.409 nan 8.370 nan 0.000 0.465 84 T N 1.016 115.510 114.554 -0.099 0.000 2.737 84 T HA -0.096 4.255 4.350 0.000 0.000 0.265 84 T C 1.948 176.586 174.700 -0.103 0.000 1.038 84 T CA 0.750 62.795 62.100 -0.092 0.000 1.144 84 T CB 0.142 68.931 68.868 -0.133 0.000 0.866 84 T HN 0.017 nan 8.240 nan 0.000 0.434 85 R N 0.841 121.164 120.500 -0.294 0.000 2.073 85 R HA 0.015 4.355 4.340 0.000 0.000 0.234 85 R C 2.836 179.130 176.300 -0.011 0.000 1.134 85 R CA 1.562 57.541 56.100 -0.202 0.000 0.952 85 R CB -1.359 28.639 30.300 -0.504 0.000 0.850 85 R HN 0.496 nan 8.270 nan 0.000 0.433 86 G N -0.747 108.000 108.800 -0.087 0.000 2.470 86 G HA2 -0.286 3.674 3.960 0.000 0.000 0.220 86 G HA3 -0.286 3.674 3.960 0.000 0.000 0.220 86 G C 1.334 176.328 174.900 0.158 0.000 1.121 86 G CA 0.428 45.571 45.100 0.071 0.000 0.766 86 G HN 0.369 nan 8.290 nan 0.000 0.553 87 Y N 1.246 121.549 120.300 0.005 0.000 2.347 87 Y HA 0.388 4.938 4.550 0.000 0.000 0.294 87 Y C 2.701 178.550 175.900 -0.085 0.000 1.117 87 Y CA 0.709 58.798 58.100 -0.018 0.000 1.184 87 Y CB 0.001 38.447 38.460 -0.024 0.000 1.047 87 Y HN 0.187 nan 8.280 nan 0.000 0.546 88 A N -1.251 121.493 122.820 -0.127 0.000 2.016 88 A HA 0.031 4.351 4.320 0.000 0.000 0.217 88 A C 0.937 178.107 177.584 -0.691 0.000 1.162 88 A CA 1.180 52.972 52.037 -0.407 0.000 0.662 88 A CB -0.535 18.233 19.000 -0.387 0.000 0.812 88 A HN 0.539 nan 8.150 nan 0.000 0.450 89 Y N -0.136 120.100 120.300 -0.106 0.000 2.844 89 Y HA 0.397 4.947 4.550 0.000 0.000 0.130 89 Y C -0.144 175.714 175.900 -0.068 0.000 0.874 89 Y CA -0.069 57.981 58.100 -0.084 0.000 1.804 89 Y CB 0.089 38.504 38.460 -0.074 0.000 1.191 89 Y HN 0.367 nan 8.280 nan 0.000 0.336 90 D N -1.995 118.497 120.400 0.154 0.000 2.599 90 D HA 0.325 4.965 4.640 0.000 0.000 0.252 90 D C -0.087 176.295 176.300 0.137 0.000 1.232 90 D CA -0.836 53.221 54.000 0.095 0.000 0.819 90 D CB 1.020 41.862 40.800 0.071 0.000 1.401 90 D HN 0.032 nan 8.370 nan 0.000 0.429 91 R N -0.346 120.261 120.500 0.179 0.000 2.159 91 R HA -0.057 4.283 4.340 0.000 0.000 0.237 91 R C 1.802 178.283 176.300 0.302 0.000 1.131 91 R CA 0.860 57.154 56.100 0.323 0.000 0.982 91 R CB -0.146 30.337 30.300 0.304 0.000 0.868 91 R HN 0.403 nan 8.270 nan 0.000 0.453 92 R N 0.946 121.550 120.500 0.173 0.000 2.280 92 R HA -0.129 4.211 4.340 0.000 0.000 0.207 92 R C 1.337 177.692 176.300 0.092 0.000 1.043 92 R CA 1.241 57.415 56.100 0.123 0.000 1.006 92 R CB -0.063 30.227 30.300 -0.017 0.000 0.885 92 R HN 0.176 nan 8.270 nan 0.000 0.467 93 D N -0.519 119.913 120.400 0.053 0.000 2.178 93 D HA -0.089 4.551 4.640 0.000 0.000 0.202 93 D C -0.103 176.176 176.300 -0.036 0.000 0.974 93 D CA 0.514 54.503 54.000 -0.019 0.000 0.841 93 D CB 0.313 41.081 40.800 -0.053 0.000 0.953 93 D HN -0.092 nan 8.370 nan 0.000 0.478 94 V N 1.494 121.378 119.914 -0.050 0.000 2.439 94 V HA 0.307 4.427 4.120 0.000 0.000 0.271 94 V C 0.603 176.729 176.094 0.054 0.000 1.040 94 V CA 0.308 62.541 62.300 -0.111 0.000 1.002 94 V CB 0.468 31.977 31.823 -0.523 0.000 1.000 94 V HN 0.341 nan 8.190 nan 0.000 0.477 95 T N 1.326 115.908 114.554 0.048 0.000 2.887 95 T HA 0.591 4.941 4.350 0.000 0.000 0.292 95 T C 1.166 175.903 174.700 0.062 0.000 1.087 95 T CA -0.015 62.138 62.100 0.087 0.000 1.009 95 T CB 1.834 70.743 68.868 0.067 0.000 1.203 95 T HN 0.547 nan 8.240 nan 0.000 0.518 96 G N 0.226 109.089 108.800 0.104 0.000 2.418 96 G HA2 -0.179 3.781 3.960 0.000 0.000 0.217 96 G HA3 -0.179 3.781 3.960 0.000 0.000 0.217 96 G C 1.429 176.163 174.900 -0.278 0.000 1.158 96 G CA 0.841 45.994 45.100 0.088 0.000 0.771 96 G HN 0.892 nan 8.290 nan 0.000 0.545 97 R N 0.180 120.485 120.500 -0.324 0.000 2.096 97 R HA -0.163 4.177 4.340 0.000 0.000 0.240 97 R C 2.548 178.641 176.300 -0.345 0.000 1.139 97 R CA 2.103 57.887 56.100 -0.526 0.000 0.952 97 R CB -0.475 29.736 30.300 -0.148 0.000 0.854 97 R HN 0.516 nan 8.270 nan 0.000 0.436 98 Q N 0.308 120.004 119.800 -0.174 0.000 2.020 98 Q HA -0.169 4.171 4.340 0.000 0.000 0.202 98 Q C 2.332 178.216 176.000 -0.192 0.000 0.982 98 Q CA 1.780 57.512 55.803 -0.119 0.000 0.838 98 Q CB -0.079 28.657 28.738 -0.004 0.000 0.899 98 Q HN 0.431 nan 8.270 nan 0.000 0.423 99 L N 0.095 121.227 121.223 -0.151 0.000 2.083 99 L HA -0.176 4.164 4.340 0.000 0.000 0.209 99 L C 2.502 179.251 176.870 -0.202 0.000 1.083 99 L CA 1.126 55.835 54.840 -0.217 0.000 0.752 99 L CB -0.465 41.575 42.059 -0.033 0.000 0.899 99 L HN 0.295 nan 8.230 nan 0.000 0.433 100 A N -0.215 122.507 122.820 -0.163 0.000 1.902 100 A HA -0.243 4.077 4.320 0.000 0.000 0.217 100 A C 2.137 179.646 177.584 -0.125 0.000 1.181 100 A CA 1.944 53.917 52.037 -0.107 0.000 0.623 100 A CB -0.647 18.110 19.000 -0.406 0.000 0.818 100 A HN 0.450 nan 8.150 nan 0.000 0.443 101 N N 0.384 118.950 118.700 -0.223 0.000 2.120 101 N HA -0.129 4.611 4.740 0.000 0.000 0.188 101 N C 1.623 177.002 175.510 -0.218 0.000 1.024 101 N CA 1.814 54.750 53.050 -0.190 0.000 0.852 101 N CB -0.421 37.951 38.487 -0.192 0.000 1.003 101 N HN 0.190 nan 8.380 nan 0.000 0.424 102 V N 0.385 120.078 119.914 -0.368 0.000 2.407 102 V HA -0.205 3.915 4.120 0.000 0.000 0.248 102 V C 1.799 177.702 176.094 -0.317 0.000 1.055 102 V CA 1.306 63.293 62.300 -0.522 0.000 1.049 102 V CB -0.779 30.400 31.823 -1.074 0.000 0.662 102 V HN 0.260 nan 8.190 nan 0.000 0.455 103 Y N 0.610 120.796 120.300 -0.189 0.000 2.242 103 Y HA -0.052 4.498 4.550 0.000 0.000 0.291 103 Y C 2.500 178.346 175.900 -0.090 0.000 1.137 103 Y CA 0.745 58.787 58.100 -0.096 0.000 1.181 103 Y CB -1.063 37.381 38.460 -0.027 0.000 0.989 103 Y HN 0.187 nan 8.280 nan 0.000 0.527 104 A N -0.065 122.783 122.820 0.047 0.000 1.877 104 A HA -0.199 4.121 4.320 0.000 0.000 0.216 104 A C 2.180 179.740 177.584 -0.040 0.000 1.186 104 A CA 1.576 53.602 52.037 -0.019 0.000 0.620 104 A CB -0.499 18.471 19.000 -0.049 0.000 0.822 104 A HN 0.375 nan 8.150 nan 0.000 0.443 105 Q N -0.491 119.270 119.800 -0.065 0.000 2.084 105 Q HA -0.124 4.216 4.340 0.000 0.000 0.202 105 Q C 2.206 178.176 176.000 -0.051 0.000 0.978 105 Q CA 2.031 57.793 55.803 -0.068 0.000 0.844 105 Q CB -0.986 27.692 28.738 -0.101 0.000 0.898 105 Q HN 0.682 nan 8.270 nan 0.000 0.426 106 T N 2.088 116.614 114.554 -0.047 0.000 2.737 106 T HA -0.055 4.295 4.350 0.000 0.000 0.265 106 T C 2.150 176.823 174.700 -0.045 0.000 1.038 106 T CA 0.787 62.865 62.100 -0.038 0.000 1.144 106 T CB -0.267 68.602 68.868 0.002 0.000 0.866 106 T HN 0.123 nan 8.240 nan 0.000 0.434 107 L N 0.734 121.952 121.223 -0.009 0.000 2.083 107 L HA 0.006 4.346 4.340 0.000 0.000 0.209 107 L C 2.998 179.880 176.870 0.020 0.000 1.083 107 L CA 1.260 56.093 54.840 -0.012 0.000 0.752 107 L CB -0.893 41.178 42.059 0.020 0.000 0.899 107 L HN 0.378 nan 8.230 nan 0.000 0.433 108 G N -1.033 107.768 108.800 0.001 0.000 2.422 108 G HA2 -0.233 3.727 3.960 0.000 0.000 0.218 108 G HA3 -0.233 3.727 3.960 0.000 0.000 0.218 108 G C 1.576 176.526 174.900 0.083 0.000 1.146 108 G CA 1.294 46.413 45.100 0.031 0.000 0.769 108 G HN 0.278 nan 8.290 nan 0.000 0.547 109 T N 1.102 115.671 114.554 0.025 0.000 2.857 109 T HA 0.022 4.372 4.350 0.000 0.000 0.266 109 T C 2.393 177.098 174.700 0.007 0.000 1.048 109 T CA 0.722 62.829 62.100 0.012 0.000 1.139 109 T CB -0.092 68.764 68.868 -0.021 0.000 0.874 109 T HN 0.240 nan 8.240 nan 0.000 0.455 110 I N 0.331 120.884 120.570 -0.028 0.000 2.179 110 I HA -0.121 4.049 4.170 0.000 0.000 0.242 110 I C 2.075 178.219 176.117 0.046 0.000 1.088 110 I CA 1.275 62.530 61.300 -0.075 0.000 1.357 110 I CB -0.351 37.467 38.000 -0.305 0.000 1.051 110 I HN 0.145 nan 8.210 nan 0.000 0.409 111 F N 1.322 121.258 119.950 -0.022 0.000 2.202 111 F HA -0.252 4.275 4.527 0.000 0.000 0.301 111 F C 2.377 178.193 175.800 0.027 0.000 1.082 111 F CA 1.852 59.875 58.000 0.038 0.000 1.313 111 F CB -0.290 38.749 39.000 0.065 0.000 1.024 111 F HN -0.032 nan 8.300 nan 0.000 0.495 112 T N -0.989 113.613 114.554 0.080 0.000 2.837 112 T HA -0.068 4.282 4.350 0.000 0.000 0.248 112 T C 1.653 176.330 174.700 -0.038 0.000 1.033 112 T CA 1.290 63.397 62.100 0.011 0.000 1.150 112 T CB -0.107 68.802 68.868 0.068 0.000 0.865 112 T HN 0.104 nan 8.240 nan 0.000 0.425 113 E N 0.862 121.050 120.200 -0.019 0.000 2.051 113 E HA 0.099 4.449 4.350 0.000 0.000 0.189 113 E C 1.075 177.657 176.600 -0.031 0.000 0.979 113 E CA 0.591 56.977 56.400 -0.024 0.000 0.803 113 E CB 0.163 29.854 29.700 -0.015 0.000 0.761 113 E HN 0.444 nan 8.360 nan 0.000 0.451 114 Q N -1.036 118.746 119.800 -0.030 0.000 2.382 114 Q HA 0.308 4.648 4.340 0.000 0.000 0.229 114 Q C 0.693 176.674 176.000 -0.032 0.000 1.006 114 Q CA 0.102 55.896 55.803 -0.016 0.000 0.916 114 Q CB 1.182 29.926 28.738 0.010 0.000 1.235 114 Q HN 0.264 nan 8.270 nan 0.000 0.512 115 A N 1.516 124.328 122.820 -0.012 0.000 1.970 115 A HA -0.023 4.297 4.320 0.000 0.000 0.216 115 A C 0.563 178.131 177.584 -0.027 0.000 1.170 115 A CA 1.005 53.027 52.037 -0.026 0.000 0.645 115 A CB 0.227 19.220 19.000 -0.011 0.000 0.816 115 A HN 0.493 nan 8.150 nan 0.000 0.447 116 K N 0.890 121.298 120.400 0.013 0.000 2.376 116 K HA 0.399 4.719 4.320 0.000 0.000 0.257 116 K C -3.056 173.602 176.600 0.096 0.000 0.939 116 K CA -2.359 53.949 56.287 0.034 0.000 0.809 116 K CB 1.966 34.496 32.500 0.050 0.000 1.121 116 K HN 0.062 nan 8.250 nan 0.000 0.425 117 P HA 0.055 nan 4.420 nan 0.000 0.276 117 P C -0.861 176.647 177.300 0.348 0.000 1.244 117 P CA -0.383 62.861 63.100 0.240 0.000 0.801 117 P CB 0.479 32.377 31.700 0.329 0.000 1.006 118 Y N 0.597 120.999 120.300 0.172 0.000 2.544 118 Y HA 0.024 4.574 4.550 0.000 0.000 0.330 118 Y C 1.355 177.339 175.900 0.139 0.000 1.136 118 Y CA -0.005 58.176 58.100 0.136 0.000 1.417 118 Y CB -0.187 38.356 38.460 0.138 0.000 1.229 118 Y HN 0.384 nan 8.280 nan 0.000 0.532 119 E N 3.228 123.526 120.200 0.163 0.000 2.110 119 E HA 0.306 4.656 4.350 0.000 0.000 0.300 119 E C -0.741 175.944 176.600 0.143 0.000 1.278 119 E CA -0.297 56.165 56.400 0.103 0.000 1.365 119 E CB -0.057 29.666 29.700 0.039 0.000 1.283 119 E HN 0.386 nan 8.360 nan 0.000 0.490 120 V N -1.761 118.280 119.914 0.213 0.000 3.114 120 V HA 0.592 4.712 4.120 0.000 0.000 0.308 120 V C -0.799 175.388 176.094 0.155 0.000 1.168 120 V CA -1.073 61.347 62.300 0.200 0.000 1.015 120 V CB 2.417 34.389 31.823 0.250 0.000 1.050 120 V HN 0.228 nan 8.190 nan 0.000 0.433 121 E N 1.658 121.887 120.200 0.048 0.000 2.263 121 E HA 0.683 5.033 4.350 0.000 0.000 0.268 121 E C -2.070 174.437 176.600 -0.155 0.000 0.884 121 E CA -0.699 55.694 56.400 -0.011 0.000 0.766 121 E CB 2.014 31.724 29.700 0.015 0.000 1.196 121 E HN 0.716 nan 8.360 nan 0.000 0.416 122 L N 2.995 124.102 121.223 -0.194 0.000 2.342 122 L HA 0.529 4.869 4.340 0.000 0.000 0.271 122 L C -0.891 175.819 176.870 -0.267 0.000 1.008 122 L CA -0.856 53.762 54.840 -0.370 0.000 0.818 122 L CB 1.700 43.493 42.059 -0.443 0.000 1.296 122 L HN 0.681 nan 8.230 nan 0.000 0.427 123 C N 3.353 122.449 119.300 -0.340 0.000 2.364 123 C HA 0.825 5.285 4.460 0.000 0.000 0.324 123 C C -0.662 174.303 174.990 -0.041 0.000 1.234 123 C CA -0.503 58.451 59.018 -0.106 0.000 1.417 123 C CB 0.695 28.442 27.740 0.010 0.000 2.101 123 C HN 0.524 nan 8.230 nan 0.000 0.466 124 V N 6.090 126.097 119.914 0.154 0.000 2.384 124 V HA 0.785 4.905 4.120 0.000 0.000 0.287 124 V C 0.525 176.850 176.094 0.386 0.000 1.020 124 V CA -0.018 62.457 62.300 0.293 0.000 0.850 124 V CB 1.275 33.288 31.823 0.316 0.000 0.987 124 V HN 1.131 nan 8.190 nan 0.000 0.436 125 A N 4.296 127.371 122.820 0.425 0.000 2.356 125 A HA 0.912 5.232 4.320 0.000 0.000 0.323 125 A C -0.606 177.172 177.584 0.322 0.000 1.119 125 A CA -0.621 51.626 52.037 0.350 0.000 0.790 125 A CB 1.660 20.831 19.000 0.285 0.000 1.273 125 A HN 0.811 nan 8.150 nan 0.000 0.452 126 E N 0.729 121.069 120.200 0.234 0.000 2.275 126 E HA 0.555 4.905 4.350 0.000 0.000 0.270 126 E C -1.111 175.559 176.600 0.116 0.000 0.882 126 E CA -0.697 55.820 56.400 0.194 0.000 0.758 126 E CB 2.014 31.844 29.700 0.216 0.000 1.195 126 E HN 0.800 nan 8.360 nan 0.000 0.419 127 V N 0.584 120.549 119.914 0.085 0.000 3.177 127 V HA 0.924 5.044 4.120 0.000 0.000 0.319 127 V C 0.283 176.385 176.094 0.015 0.000 1.125 127 V CA -0.533 61.790 62.300 0.038 0.000 1.029 127 V CB 1.187 33.025 31.823 0.024 0.000 1.119 127 V HN 0.810 nan 8.190 nan 0.000 0.452 128 A N -0.056 122.775 122.820 0.019 0.000 2.366 128 A HA 0.498 4.818 4.320 0.000 0.000 0.249 128 A C 0.068 177.664 177.584 0.020 0.000 1.084 128 A CA -0.071 51.995 52.037 0.048 0.000 0.794 128 A CB -0.595 18.437 19.000 0.053 0.000 1.034 128 A HN 1.062 nan 8.150 nan 0.000 0.491 129 H N -1.080 118.043 119.070 0.088 0.000 2.679 129 H HA 0.251 4.807 4.556 0.000 0.000 0.369 129 H C -0.293 175.115 175.328 0.133 0.000 1.178 129 H CA 0.911 57.030 56.048 0.118 0.000 1.419 129 H CB 0.165 29.991 29.762 0.106 0.000 1.458 129 H HN 0.626 nan 8.280 nan 0.000 0.605 130 Y N 0.902 121.285 120.300 0.140 0.000 2.717 130 Y HA 0.096 4.646 4.550 -0.000 0.000 0.330 130 Y C 1.415 177.360 175.900 0.076 0.000 1.217 130 Y CA 1.293 59.442 58.100 0.082 0.000 1.506 130 Y CB -0.171 38.331 38.460 0.069 0.000 1.268 130 Y HN 0.898 nan 8.280 nan 0.000 0.561 131 G N 3.708 112.218 108.800 -0.482 0.000 2.162 131 G HA2 -0.269 3.691 3.960 0.000 0.000 0.260 131 G HA3 -0.269 3.691 3.960 0.000 0.000 0.260 131 G C 0.005 174.818 174.900 -0.144 0.000 0.976 131 G CA 0.328 45.190 45.100 -0.398 0.000 0.655 131 G HN 0.630 nan 8.290 nan 0.000 0.533 132 E N 0.001 120.167 120.200 -0.057 0.000 2.235 132 E HA 0.618 4.968 4.350 0.000 0.000 0.265 132 E C -0.142 176.452 176.600 -0.010 0.000 0.940 132 E CA -0.190 56.207 56.400 -0.005 0.000 0.819 132 E CB 1.303 31.040 29.700 0.062 0.000 1.206 132 E HN 0.297 nan 8.360 nan 0.000 0.409 133 T N -0.117 114.434 114.554 -0.004 0.000 2.912 133 T HA 0.522 4.873 4.350 0.000 0.000 0.326 133 T C -0.490 174.215 174.700 0.008 0.000 1.080 133 T CA -0.904 61.192 62.100 -0.007 0.000 1.000 133 T CB 0.682 69.539 68.868 -0.017 0.000 1.008 133 T HN 0.316 nan 8.240 nan 0.000 0.473 134 K N 2.489 122.898 120.400 0.014 0.000 2.501 134 K HA 0.450 4.770 4.320 0.000 0.000 0.252 134 K C -0.621 175.986 176.600 0.011 0.000 0.934 134 K CA -0.851 55.450 56.287 0.023 0.000 0.797 134 K CB 2.045 34.576 32.500 0.051 0.000 1.270 134 K HN 0.500 nan 8.250 nan 0.000 0.431 135 R N 3.213 123.717 120.500 0.006 0.000 2.491 135 R HA 0.177 4.517 4.340 0.000 0.000 0.283 135 R C -2.241 174.056 176.300 -0.005 0.000 1.072 135 R CA -1.516 54.583 56.100 -0.002 0.000 1.048 135 R CB 0.188 30.485 30.300 -0.005 0.000 0.983 135 R HN 0.389 nan 8.270 nan 0.000 0.450 136 P HA -0.085 nan 4.420 nan 0.000 0.265 136 P C -0.906 176.370 177.300 -0.039 0.000 1.187 136 P CA 0.528 63.622 63.100 -0.010 0.000 0.766 136 P CB 0.552 32.243 31.700 -0.015 0.000 0.820 137 E N 2.001 122.185 120.200 -0.027 0.000 2.183 137 E HA 0.511 4.861 4.350 0.000 0.000 0.271 137 E C -0.972 175.528 176.600 -0.166 0.000 0.919 137 E CA -0.705 55.615 56.400 -0.134 0.000 0.781 137 E CB 1.266 30.945 29.700 -0.036 0.000 1.140 137 E HN 0.204 nan 8.360 nan 0.000 0.402 138 L N 3.103 124.097 121.223 -0.382 0.000 2.409 138 L HA 0.396 4.736 4.340 0.000 0.000 0.272 138 L C -1.416 175.184 176.870 -0.449 0.000 0.980 138 L CA -0.484 54.206 54.840 -0.250 0.000 0.826 138 L CB 0.938 42.900 42.059 -0.160 0.000 1.268 138 L HN 0.480 nan 8.230 nan 0.000 0.407 139 Y N 1.943 122.247 120.300 0.006 0.000 2.429 139 Y HA 0.666 5.216 4.550 -0.000 0.000 0.342 139 Y C 0.036 175.922 175.900 -0.024 0.000 1.004 139 Y CA -0.780 57.313 58.100 -0.012 0.000 1.075 139 Y CB 1.942 40.410 38.460 0.014 0.000 1.214 139 Y HN 0.413 nan 8.280 nan 0.000 0.455 140 R N 3.404 123.958 120.500 0.089 0.000 2.393 140 R HA 0.672 5.012 4.340 0.000 0.000 0.315 140 R C -2.027 174.278 176.300 0.008 0.000 0.952 140 R CA -0.682 55.426 56.100 0.013 0.000 0.842 140 R CB 0.600 30.883 30.300 -0.030 0.000 1.163 140 R HN 0.737 nan 8.270 nan 0.000 0.450 141 I N 3.646 124.201 120.570 -0.025 0.000 2.406 141 I HA 0.249 4.419 4.170 0.000 0.000 0.290 141 I C 0.491 176.560 176.117 -0.080 0.000 0.999 141 I CA -0.383 60.890 61.300 -0.044 0.000 1.124 141 I CB 2.054 40.044 38.000 -0.017 0.000 1.289 141 I HN 0.631 nan 8.210 nan 0.000 0.441 142 T N 1.335 115.810 114.554 -0.132 0.000 2.936 142 T HA 0.329 4.679 4.350 0.000 0.000 0.282 142 T C 1.235 175.808 174.700 -0.211 0.000 1.003 142 T CA -0.449 61.541 62.100 -0.182 0.000 1.005 142 T CB 0.632 69.290 68.868 -0.351 0.000 1.097 142 T HN 0.611 nan 8.240 nan 0.000 0.532 143 Y N 0.607 120.880 120.300 -0.045 0.000 2.283 143 Y HA -0.156 4.394 4.550 0.000 0.000 0.285 143 Y C 1.643 177.462 175.900 -0.136 0.000 1.176 143 Y CA 1.598 59.694 58.100 -0.007 0.000 1.229 143 Y CB -0.975 37.523 38.460 0.064 0.000 0.975 143 Y HN 0.685 nan 8.280 nan 0.000 0.537 144 D N -0.941 119.005 120.400 -0.756 0.000 2.360 144 D HA 0.171 4.811 4.640 0.000 0.000 0.210 144 D C 1.728 177.747 176.300 -0.468 0.000 1.047 144 D CA 0.615 54.052 54.000 -0.938 0.000 0.854 144 D CB 0.138 40.117 40.800 -1.368 0.000 0.936 144 D HN 0.543 nan 8.370 nan 0.000 0.514 145 G N -0.056 108.560 108.800 -0.307 0.000 2.148 145 G HA2 -0.219 3.741 3.960 0.000 0.000 0.203 145 G HA3 -0.219 3.741 3.960 0.000 0.000 0.203 145 G C 0.065 174.863 174.900 -0.170 0.000 0.993 145 G CA 0.064 45.061 45.100 -0.172 0.000 0.661 145 G HN 0.350 nan 8.290 nan 0.000 0.518 146 S N 0.069 115.627 115.700 -0.236 0.000 2.545 146 S HA 0.634 5.104 4.470 0.000 0.000 0.275 146 S C 0.172 174.698 174.600 -0.124 0.000 1.299 146 S CA -0.101 57.989 58.200 -0.183 0.000 1.048 146 S CB 1.658 64.722 63.200 -0.227 0.000 0.938 146 S HN 0.702 nan 8.310 nan 0.000 0.496 147 I N 2.449 122.975 120.570 -0.074 0.000 2.465 147 I HA 0.717 4.887 4.170 0.000 0.000 0.291 147 I C -0.739 175.376 176.117 -0.003 0.000 1.014 147 I CA -0.729 60.560 61.300 -0.019 0.000 1.093 147 I CB 1.214 39.215 38.000 0.002 0.000 1.267 147 I HN 0.665 nan 8.210 nan 0.000 0.431 148 A N 5.437 128.266 122.820 0.014 0.000 2.356 148 A HA 0.446 4.766 4.320 0.000 0.000 0.310 148 A C -1.315 176.256 177.584 -0.022 0.000 1.075 148 A CA -0.582 51.443 52.037 -0.020 0.000 0.746 148 A CB 1.236 20.198 19.000 -0.062 0.000 1.221 148 A HN 0.689 nan 8.150 nan 0.000 0.443 149 D N 2.312 122.670 120.400 -0.070 0.000 2.380 149 D HA 0.253 4.893 4.640 0.000 0.000 0.230 149 D C -0.515 175.626 176.300 -0.266 0.000 1.154 149 D CA 0.123 53.994 54.000 -0.214 0.000 0.859 149 D CB 0.659 41.366 40.800 -0.154 0.000 1.045 149 D HN 0.397 nan 8.370 nan 0.000 0.495 150 E N 4.413 124.419 120.200 -0.323 0.000 2.197 150 E HA 0.210 4.560 4.350 0.000 0.000 0.281 150 E C -1.584 174.774 176.600 -0.404 0.000 0.995 150 E CA -1.749 54.441 56.400 -0.352 0.000 0.808 150 E CB 1.905 31.406 29.700 -0.333 0.000 1.093 150 E HN 0.377 nan 8.360 nan 0.000 0.394 151 P HA 0.036 nan 4.420 nan 0.000 0.234 151 P C 0.470 177.462 177.300 -0.515 0.000 1.175 151 P CA 0.981 63.767 63.100 -0.524 0.000 0.801 151 P CB 0.581 31.895 31.700 -0.643 0.000 0.891 152 H N -1.292 117.527 119.070 -0.418 0.000 2.326 152 H HA 0.276 4.832 4.556 0.000 0.000 0.272 152 H C 0.398 175.505 175.328 -0.369 0.000 0.949 152 H CA -0.067 55.686 56.048 -0.492 0.000 1.175 152 H CB 0.337 29.583 29.762 -0.859 0.000 1.462 152 H HN 0.088 nan 8.280 nan 0.000 0.514 153 F N -1.047 118.782 119.950 -0.202 0.000 2.686 153 F HA 0.671 5.198 4.527 0.000 0.000 0.311 153 F C -1.791 173.948 175.800 -0.102 0.000 1.128 153 F CA -1.483 56.434 58.000 -0.140 0.000 0.946 153 F CB 1.221 40.133 39.000 -0.146 0.000 1.336 153 F HN -0.313 nan 8.300 nan 0.000 0.457 154 V N 1.931 121.941 119.914 0.160 0.000 2.709 154 V HA 0.732 4.852 4.120 0.000 0.000 0.308 154 V C -1.127 175.063 176.094 0.160 0.000 1.062 154 V CA -0.811 61.545 62.300 0.093 0.000 0.901 154 V CB 1.933 33.772 31.823 0.027 0.000 1.003 154 V HN 0.808 nan 8.190 nan 0.000 0.425 155 V N 5.634 125.630 119.914 0.137 0.000 2.531 155 V HA 0.636 4.756 4.120 0.000 0.000 0.301 155 V C -0.360 175.766 176.094 0.053 0.000 1.034 155 V CA -0.349 62.011 62.300 0.100 0.000 0.865 155 V CB 1.791 33.680 31.823 0.110 0.000 0.995 155 V HN 0.888 nan 8.190 nan 0.000 0.424 156 M N 2.789 122.406 119.600 0.029 0.000 2.572 156 M HA 0.807 5.287 4.480 0.000 0.000 0.299 156 M C 0.271 176.576 176.300 0.008 0.000 1.205 156 M CA -0.294 55.010 55.300 0.007 0.000 0.876 156 M CB 2.432 35.010 32.600 -0.036 0.000 1.728 156 M HN 0.943 nan 8.290 nan 0.000 0.458 157 G N 0.854 109.665 108.800 0.019 0.000 2.757 157 G HA2 0.301 4.261 3.960 0.000 0.000 0.686 157 G HA3 0.301 4.261 3.960 0.000 0.000 0.686 157 G C 0.134 175.052 174.900 0.030 0.000 1.452 157 G CA -0.119 44.997 45.100 0.027 0.000 0.922 157 G HN 1.667 nan 8.290 nan 0.000 0.588 158 G N -0.202 108.619 108.800 0.034 0.000 2.547 158 G HA2 0.273 4.233 3.960 0.000 0.000 0.271 158 G HA3 0.273 4.233 3.960 0.000 0.000 0.271 158 G C 0.697 175.613 174.900 0.027 0.000 1.209 158 G CA 1.300 46.417 45.100 0.029 0.000 0.959 158 G HN 2.862 nan 8.290 nan 0.000 0.563 159 T N -1.812 112.756 114.554 0.023 0.000 2.891 159 T HA 0.556 4.906 4.350 0.000 0.000 0.315 159 T C 1.563 176.277 174.700 0.022 0.000 1.054 159 T CA 0.823 62.936 62.100 0.022 0.000 0.958 159 T CB 0.854 69.732 68.868 0.017 0.000 1.008 159 T HN 1.581 nan 8.240 nan 0.000 0.521 160 T N 0.966 115.537 114.554 0.029 0.000 2.857 160 T HA -0.103 4.247 4.350 0.000 0.000 0.266 160 T C 1.520 176.239 174.700 0.033 0.000 1.048 160 T CA 0.806 62.926 62.100 0.033 0.000 1.139 160 T CB -0.384 68.510 68.868 0.043 0.000 0.874 160 T HN 0.522 nan 8.240 nan 0.000 0.455 161 E N 2.397 122.615 120.200 0.030 0.000 2.049 161 E HA -0.080 4.270 4.350 0.000 0.000 0.198 161 E C -0.234 176.377 176.600 0.018 0.000 1.007 161 E CA 2.023 58.441 56.400 0.028 0.000 0.809 161 E CB -1.017 28.698 29.700 0.025 0.000 0.749 161 E HN 0.531 nan 8.360 nan 0.000 0.450 162 P HA -0.097 nan 4.420 nan 0.000 0.221 162 P C 1.148 178.439 177.300 -0.015 0.000 1.150 162 P CA 1.203 64.302 63.100 -0.001 0.000 0.800 162 P CB 0.074 31.774 31.700 -0.001 0.000 0.787 163 I N -0.191 120.371 120.570 -0.014 0.000 2.406 163 I HA -0.103 4.067 4.170 0.000 0.000 0.249 163 I C 2.597 178.673 176.117 -0.067 0.000 1.122 163 I CA 1.077 62.356 61.300 -0.035 0.000 1.431 163 I CB -0.758 37.232 38.000 -0.017 0.000 1.087 163 I HN -0.111 nan 8.210 nan 0.000 0.424 164 A N 1.223 124.033 122.820 -0.017 0.000 1.898 164 A HA -0.185 4.135 4.320 0.000 0.000 0.216 164 A C 2.003 179.577 177.584 -0.018 0.000 1.181 164 A CA 1.912 53.961 52.037 0.021 0.000 0.620 164 A CB -0.913 18.158 19.000 0.118 0.000 0.819 164 A HN 0.461 nan 8.150 nan 0.000 0.442 165 N N 0.065 118.760 118.700 -0.007 0.000 2.216 165 N HA 0.005 4.745 4.740 0.000 0.000 0.183 165 N C 1.842 177.324 175.510 -0.046 0.000 1.017 165 N CA 0.891 53.938 53.050 -0.005 0.000 0.861 165 N CB -0.210 38.281 38.487 0.006 0.000 0.986 165 N HN 0.474 nan 8.380 nan 0.000 0.428 166 A N 0.752 123.529 122.820 -0.072 0.000 2.015 166 A HA -0.029 4.291 4.320 0.000 0.000 0.219 166 A C 2.043 179.543 177.584 -0.139 0.000 1.163 166 A CA 0.890 52.877 52.037 -0.083 0.000 0.646 166 A CB -0.389 18.568 19.000 -0.072 0.000 0.806 166 A HN 0.195 nan 8.150 nan 0.000 0.448 167 L N -1.282 119.782 121.223 -0.264 0.000 2.162 167 L HA -0.054 4.286 4.340 0.000 0.000 0.205 167 L C 2.413 179.064 176.870 -0.365 0.000 1.086 167 L CA 0.979 55.537 54.840 -0.470 0.000 0.778 167 L CB -0.294 41.130 42.059 -1.059 0.000 0.928 167 L HN 0.299 nan 8.230 nan 0.000 0.446 168 K N 0.029 120.302 120.400 -0.211 0.000 2.160 168 K HA -0.220 4.100 4.320 0.000 0.000 0.206 168 K C 1.784 178.425 176.600 0.068 0.000 1.047 168 K CA 1.560 57.889 56.287 0.070 0.000 0.930 168 K CB 0.059 32.636 32.500 0.127 0.000 0.720 168 K HN 0.435 nan 8.250 nan 0.000 0.450 169 E N -0.581 119.625 120.200 0.011 0.000 2.132 169 E HA -0.046 4.304 4.350 0.000 0.000 0.193 169 E C 1.720 178.325 176.600 0.009 0.000 0.951 169 E CA 0.911 57.321 56.400 0.016 0.000 0.843 169 E CB 0.239 29.939 29.700 -0.001 0.000 0.807 169 E HN 0.208 nan 8.360 nan 0.000 0.467 170 S N 0.188 115.877 115.700 -0.018 0.000 2.607 170 S HA -0.050 4.420 4.470 0.000 0.000 0.224 170 S C 0.379 174.968 174.600 -0.019 0.000 0.969 170 S CA -0.311 57.871 58.200 -0.029 0.000 0.927 170 S CB -0.423 62.747 63.200 -0.050 0.000 0.772 170 S HN 0.184 nan 8.310 nan 0.000 0.533 171 Y N 2.481 122.721 120.300 -0.099 0.000 2.411 171 Y HA 0.465 5.015 4.550 -0.000 0.000 0.333 171 Y C 0.045 175.907 175.900 -0.063 0.000 1.186 171 Y CA -0.572 57.480 58.100 -0.080 0.000 1.381 171 Y CB 0.505 38.944 38.460 -0.036 0.000 1.273 171 Y HN 0.295 nan 8.280 nan 0.000 0.546 172 A N 6.101 128.378 122.820 -0.905 0.000 2.414 172 A HA 0.343 4.663 4.320 0.000 0.000 0.286 172 A C -0.961 176.127 177.584 -0.826 0.000 1.073 172 A CA -0.845 50.814 52.037 -0.629 0.000 0.727 172 A CB 0.690 19.498 19.000 -0.321 0.000 1.215 172 A HN 0.790 nan 8.150 nan 0.000 0.430 173 E N 1.860 121.755 120.200 -0.509 0.000 2.344 173 E HA 0.133 4.483 4.350 0.000 0.000 0.270 173 E C 0.010 176.527 176.600 -0.139 0.000 1.021 173 E CA 0.011 56.271 56.400 -0.232 0.000 0.887 173 E CB 0.219 29.910 29.700 -0.015 0.000 0.997 173 E HN 0.742 nan 8.360 nan 0.000 0.429 174 N N 0.218 118.873 118.700 -0.075 0.000 2.925 174 N HA -0.176 4.564 4.740 0.000 0.000 0.244 174 N C -0.517 174.978 175.510 -0.024 0.000 1.000 174 N CA 0.485 53.513 53.050 -0.037 0.000 0.895 174 N CB -0.920 37.547 38.487 -0.033 0.000 1.119 174 N HN 0.508 nan 8.380 nan 0.000 0.569 175 A N 1.252 124.038 122.820 -0.056 0.000 2.483 175 A HA 0.401 4.721 4.320 0.000 0.000 0.238 175 A C 1.088 178.719 177.584 0.079 0.000 1.070 175 A CA 0.622 52.637 52.037 -0.037 0.000 0.770 175 A CB 0.349 19.285 19.000 -0.107 0.000 1.008 175 A HN 0.474 nan 8.150 nan 0.000 0.497 176 S N 1.467 117.201 115.700 0.056 0.000 2.617 176 S HA 0.230 4.700 4.470 0.000 0.000 0.259 176 S C 1.114 175.743 174.600 0.048 0.000 1.301 176 S CA 0.126 58.390 58.200 0.107 0.000 0.984 176 S CB 0.356 63.581 63.200 0.043 0.000 0.954 176 S HN 1.274 nan 8.310 nan 0.000 0.572 177 L N 1.235 122.469 121.223 0.019 0.000 2.017 177 L HA -0.032 4.308 4.340 0.000 0.000 0.208 177 L C 2.479 179.225 176.870 -0.208 0.000 1.073 177 L CA 2.484 57.158 54.840 -0.276 0.000 0.745 177 L CB -1.683 40.273 42.059 -0.173 0.000 0.894 177 L HN 0.949 nan 8.230 nan 0.000 0.432 178 T N -0.743 113.750 114.554 -0.102 0.000 2.746 178 T HA -0.169 4.181 4.350 0.000 0.000 0.267 178 T C 1.615 176.263 174.700 -0.086 0.000 1.039 178 T CA 1.536 63.586 62.100 -0.085 0.000 1.142 178 T CB -0.428 68.410 68.868 -0.050 0.000 0.866 178 T HN 0.463 nan 8.240 nan 0.000 0.444 179 D N 1.216 121.570 120.400 -0.076 0.000 2.117 179 D HA -0.028 4.612 4.640 0.000 0.000 0.198 179 D C 2.469 178.713 176.300 -0.094 0.000 0.982 179 D CA 1.234 55.190 54.000 -0.074 0.000 0.828 179 D CB -0.125 40.639 40.800 -0.061 0.000 0.967 179 D HN 0.401 nan 8.370 nan 0.000 0.464 180 A N 1.128 123.875 122.820 -0.122 0.000 1.933 180 A HA -0.156 4.164 4.320 0.000 0.000 0.218 180 A C 2.152 179.657 177.584 -0.131 0.000 1.175 180 A CA 0.857 52.814 52.037 -0.133 0.000 0.628 180 A CB -0.621 18.259 19.000 -0.200 0.000 0.814 180 A HN 0.196 nan 8.150 nan 0.000 0.444 181 L N -0.033 121.095 121.223 -0.158 0.000 1.994 181 L HA -0.143 4.197 4.340 0.000 0.000 0.208 181 L C 2.475 179.298 176.870 -0.078 0.000 1.071 181 L CA 2.050 56.818 54.840 -0.120 0.000 0.745 181 L CB -0.661 41.325 42.059 -0.121 0.000 0.892 181 L HN 0.358 nan 8.230 nan 0.000 0.431 182 R N -0.595 119.862 120.500 -0.072 0.000 2.091 182 R HA -0.129 4.211 4.340 0.000 0.000 0.238 182 R C 2.297 178.565 176.300 -0.054 0.000 1.136 182 R CA 1.894 57.960 56.100 -0.056 0.000 0.959 182 R CB -0.535 29.734 30.300 -0.051 0.000 0.856 182 R HN 0.414 nan 8.270 nan 0.000 0.437 183 I N 0.360 120.894 120.570 -0.061 0.000 2.361 183 I HA -0.243 3.927 4.170 0.000 0.000 0.251 183 I C 2.470 178.552 176.117 -0.058 0.000 1.133 183 I CA 1.124 62.389 61.300 -0.060 0.000 1.413 183 I CB -0.250 37.711 38.000 -0.064 0.000 1.073 183 I HN 0.213 nan 8.210 nan 0.000 0.424 184 A N 0.172 122.961 122.820 -0.052 0.000 1.903 184 A HA -0.055 4.265 4.320 0.000 0.000 0.213 184 A C 2.362 179.925 177.584 -0.036 0.000 1.185 184 A CA 0.945 52.956 52.037 -0.043 0.000 0.628 184 A CB -0.708 18.273 19.000 -0.032 0.000 0.830 184 A HN 0.183 nan 8.150 nan 0.000 0.446 185 V N 0.124 120.017 119.914 -0.035 0.000 2.407 185 V HA -0.215 3.905 4.120 0.000 0.000 0.248 185 V C 2.930 179.007 176.094 -0.027 0.000 1.055 185 V CA 1.849 64.133 62.300 -0.026 0.000 1.049 185 V CB -1.127 30.680 31.823 -0.026 0.000 0.662 185 V HN 0.568 nan 8.190 nan 0.000 0.455 186 A N -0.354 122.445 122.820 -0.034 0.000 2.119 186 A HA 0.138 4.458 4.320 0.000 0.000 0.217 186 A C 2.284 179.845 177.584 -0.039 0.000 1.153 186 A CA 1.490 53.507 52.037 -0.034 0.000 0.692 186 A CB -0.405 18.573 19.000 -0.037 0.000 0.799 186 A HN 0.540 nan 8.150 nan 0.000 0.458 187 A N -0.516 122.275 122.820 -0.048 0.000 1.975 187 A HA 0.215 4.535 4.320 0.000 0.000 0.215 187 A C 1.997 179.557 177.584 -0.041 0.000 1.170 187 A CA 0.918 52.919 52.037 -0.060 0.000 0.656 187 A CB -0.317 18.631 19.000 -0.088 0.000 0.821 187 A HN 0.431 nan 8.150 nan 0.000 0.449 188 L N -1.114 120.093 121.223 -0.026 0.000 2.179 188 L HA -0.036 4.304 4.340 0.000 0.000 0.208 188 L C 2.681 179.546 176.870 -0.009 0.000 1.096 188 L CA 0.412 55.245 54.840 -0.012 0.000 0.779 188 L CB -0.354 41.703 42.059 -0.003 0.000 0.922 188 L HN 0.240 nan 8.230 nan 0.000 0.443 189 R N 0.615 121.107 120.500 -0.013 0.000 2.105 189 R HA -0.045 4.295 4.340 0.000 0.000 0.239 189 R C 1.086 177.379 176.300 -0.010 0.000 1.135 189 R CA 1.048 57.142 56.100 -0.010 0.000 0.967 189 R CB -0.584 29.709 30.300 -0.013 0.000 0.861 189 R HN 0.307 nan 8.270 nan 0.000 0.442 205 V N 1.071 120.986 119.914 0.002 0.000 2.343 205 V HA -0.109 4.011 4.120 0.000 0.000 0.247 205 V C 3.182 179.281 176.094 0.009 0.000 1.051 205 V CA 3.281 65.583 62.300 0.005 0.000 1.036 205 V CB -0.712 31.112 31.823 0.003 0.000 0.654 205 V HN 1.067 nan 8.190 nan 0.000 0.451 206 A N -0.424 122.400 122.820 0.007 0.000 1.933 206 A HA -0.165 4.155 4.320 0.000 0.000 0.218 206 A C 2.204 179.795 177.584 0.011 0.000 1.175 206 A CA 2.127 54.169 52.037 0.008 0.000 0.628 206 A CB -0.404 18.599 19.000 0.005 0.000 0.814 206 A HN 0.559 nan 8.150 nan 0.000 0.444 207 S N -0.908 114.799 115.700 0.012 0.000 2.597 207 S HA 0.459 4.929 4.470 0.000 0.000 0.224 207 S C 0.103 174.717 174.600 0.022 0.000 0.955 207 S CA -0.179 58.031 58.200 0.016 0.000 0.933 207 S CB -0.163 63.044 63.200 0.013 0.000 0.788 207 S HN 0.372 nan 8.310 nan 0.000 0.488 208 L N 1.351 122.588 121.223 0.023 0.000 2.354 208 L HA 0.545 4.885 4.340 0.000 0.000 0.269 208 L C -0.271 176.623 176.870 0.040 0.000 1.005 208 L CA -0.434 54.424 54.840 0.030 0.000 0.819 208 L CB 2.278 44.350 42.059 0.021 0.000 1.311 208 L HN 0.060 nan 8.230 nan 0.000 0.423 209 E N 1.969 122.202 120.200 0.055 0.000 2.145 209 E HA 0.539 4.889 4.350 0.000 0.000 0.262 209 E C -1.724 174.921 176.600 0.077 0.000 0.883 209 E CA -0.445 55.998 56.400 0.072 0.000 0.748 209 E CB 2.133 31.890 29.700 0.095 0.000 1.140 209 E HN 0.265 nan 8.360 nan 0.000 0.417 210 V N 2.383 122.334 119.914 0.061 0.000 2.656 210 V HA 0.872 4.992 4.120 0.000 0.000 0.307 210 V C -0.575 175.535 176.094 0.026 0.000 1.051 210 V CA -0.532 61.799 62.300 0.053 0.000 0.893 210 V CB 1.658 33.489 31.823 0.013 0.000 0.999 210 V HN 0.781 nan 8.190 nan 0.000 0.426 211 A N 3.490 126.336 122.820 0.043 0.000 2.612 211 A HA 0.940 5.261 4.320 0.000 0.000 0.293 211 A C -1.123 176.467 177.584 0.010 0.000 1.075 211 A CA -0.404 51.572 52.037 -0.102 0.000 0.680 211 A CB 2.083 20.882 19.000 -0.335 0.000 1.279 211 A HN 1.618 nan 8.150 nan 0.000 0.411 212 V N -1.222 118.621 119.914 -0.119 0.000 3.001 212 V HA 0.797 4.917 4.120 0.000 0.000 0.314 212 V C -0.619 175.504 176.094 0.049 0.000 1.099 212 V CA -0.866 61.453 62.300 0.033 0.000 0.989 212 V CB 1.786 33.668 31.823 0.099 0.000 1.040 212 V HN 0.790 nan 8.190 nan 0.000 0.434 213 L N 2.472 123.798 121.223 0.172 0.000 2.321 213 L HA 0.430 4.770 4.340 0.000 0.000 0.272 213 L C -0.394 176.552 176.870 0.127 0.000 1.050 213 L CA -0.218 54.749 54.840 0.213 0.000 0.893 213 L CB 0.796 43.014 42.059 0.264 0.000 1.272 213 L HN 0.805 nan 8.230 nan 0.000 0.435 214 D N 2.587 123.051 120.400 0.108 0.000 2.359 214 D HA 0.144 4.784 4.640 0.000 0.000 0.250 214 D C 1.058 177.396 176.300 0.064 0.000 1.264 214 D CA -0.016 54.032 54.000 0.080 0.000 0.911 214 D CB 1.719 42.570 40.800 0.085 0.000 1.056 214 D HN 0.531 nan 8.370 nan 0.000 0.499 215 A N 4.158 126.990 122.820 0.020 0.000 2.225 215 A HA -0.188 4.132 4.320 0.000 0.000 0.215 215 A C 1.805 179.457 177.584 0.112 0.000 1.164 215 A CA 0.822 52.883 52.037 0.039 0.000 0.710 215 A CB -0.371 18.616 19.000 -0.020 0.000 0.780 215 A HN 0.584 nan 8.150 nan 0.000 0.473 216 N N -0.634 118.137 118.700 0.118 0.000 2.336 216 N HA 0.017 4.757 4.740 0.000 0.000 0.189 216 N C 0.300 175.946 175.510 0.226 0.000 1.113 216 N CA -0.025 53.152 53.050 0.211 0.000 0.858 216 N CB 0.093 38.661 38.487 0.135 0.000 0.970 216 N HN 0.108 nan 8.380 nan 0.000 0.471 217 R N 0.510 121.087 120.500 0.129 0.000 2.410 217 R HA 0.212 4.552 4.340 0.000 0.000 0.288 217 R C -1.603 174.643 176.300 -0.089 0.000 1.051 217 R CA -1.828 54.279 56.100 0.013 0.000 1.021 217 R CB 0.504 30.821 30.300 0.029 0.000 1.032 217 R HN 0.103 nan 8.270 nan 0.000 0.481 218 P HA -0.060 nan 4.420 nan 0.000 0.215 218 P C 0.841 178.071 177.300 -0.117 0.000 1.157 218 P CA 1.426 64.247 63.100 -0.465 0.000 0.863 218 P CB 0.416 31.860 31.700 -0.426 0.000 0.787 219 R N -2.067 118.396 120.500 -0.061 0.000 2.610 219 R HA 0.221 4.561 4.340 0.000 0.000 0.171 219 R C 0.259 176.560 176.300 0.002 0.000 0.892 219 R CA -0.058 56.040 56.100 -0.004 0.000 1.086 219 R CB 0.606 30.896 30.300 -0.015 0.000 1.320 219 R HN -0.091 nan 8.270 nan 0.000 0.582 220 R N 0.891 121.393 120.500 0.002 0.000 2.205 220 R HA 0.305 4.645 4.340 0.000 0.000 0.342 220 R C 0.260 176.609 176.300 0.082 0.000 1.058 220 R CA 0.167 56.289 56.100 0.037 0.000 0.904 220 R CB 1.620 31.941 30.300 0.035 0.000 1.089 220 R HN 0.309 nan 8.270 nan 0.000 0.471 221 A N 4.356 127.247 122.820 0.118 0.000 2.016 221 A HA -0.050 4.270 4.320 0.000 0.000 0.217 221 A C 0.564 178.269 177.584 0.202 0.000 1.162 221 A CA 0.283 52.404 52.037 0.141 0.000 0.662 221 A CB -0.005 19.076 19.000 0.136 0.000 0.812 221 A HN 0.639 nan 8.150 nan 0.000 0.450 222 F N 1.380 121.392 119.950 0.102 0.000 2.543 222 F HA 0.383 4.910 4.527 -0.000 0.000 0.375 222 F C 0.726 176.588 175.800 0.103 0.000 1.075 222 F CA 0.288 58.366 58.000 0.130 0.000 1.225 222 F CB 0.283 39.358 39.000 0.125 0.000 1.099 222 F HN 0.061 nan 8.300 nan 0.000 0.561 223 R N 6.075 126.355 120.500 -0.367 0.000 2.564 223 R HA 0.360 4.700 4.340 0.000 0.000 0.284 223 R C -0.975 175.087 176.300 -0.398 0.000 1.031 223 R CA -0.960 55.011 56.100 -0.214 0.000 0.904 223 R CB 1.690 31.944 30.300 -0.077 0.000 1.199 223 R HN 0.723 nan 8.270 nan 0.000 0.443 224 R N 3.557 123.939 120.500 -0.197 0.000 2.297 224 R HA 0.398 4.738 4.340 0.000 0.000 0.308 224 R C -0.207 176.058 176.300 -0.059 0.000 1.029 224 R CA -0.300 55.725 56.100 -0.125 0.000 0.929 224 R CB 0.995 31.313 30.300 0.029 0.000 1.046 224 R HN 0.443 nan 8.270 nan 0.000 0.461 225 I N 3.472 124.011 120.570 -0.051 0.000 2.337 225 I HA 0.175 4.345 4.170 0.000 0.000 0.285 225 I C 0.356 176.469 176.117 -0.007 0.000 1.041 225 I CA -0.269 61.014 61.300 -0.028 0.000 1.199 225 I CB 1.243 39.220 38.000 -0.039 0.000 1.370 225 I HN 0.668 nan 8.210 nan 0.000 0.470 226 T N 1.353 115.908 114.554 0.003 0.000 2.910 226 T HA 0.810 5.160 4.350 0.000 0.000 0.287 226 T C 0.783 175.488 174.700 0.008 0.000 1.050 226 T CA -0.092 62.015 62.100 0.012 0.000 1.011 226 T CB 1.701 70.583 68.868 0.023 0.000 1.195 226 T HN 0.776 nan 8.240 nan 0.000 0.540 227 G N 1.650 110.456 108.800 0.010 0.000 2.652 227 G HA2 -0.383 3.577 3.960 0.000 0.000 0.318 227 G HA3 -0.383 3.577 3.960 0.000 0.000 0.318 227 G C 1.342 176.244 174.900 0.003 0.000 1.295 227 G CA 2.198 47.303 45.100 0.007 0.000 0.999 227 G HN 1.964 nan 8.290 nan 0.000 0.548 228 S N 0.203 115.905 115.700 0.003 0.000 2.400 228 S HA 0.119 4.589 4.470 0.000 0.000 0.232 228 S C 2.629 177.228 174.600 -0.001 0.000 1.025 228 S CA 2.248 60.448 58.200 0.001 0.000 0.993 228 S CB -0.609 62.592 63.200 0.002 0.000 0.808 228 S HN 1.932 nan 8.310 nan 0.000 0.478 229 A N 1.351 124.170 122.820 -0.001 0.000 1.969 229 A HA 0.196 4.516 4.320 0.000 0.000 0.218 229 A C 2.128 179.706 177.584 -0.009 0.000 1.169 229 A CA 1.217 53.251 52.037 -0.004 0.000 0.635 229 A CB -0.605 18.393 19.000 -0.002 0.000 0.810 229 A HN 0.487 nan 8.150 nan 0.000 0.445 230 L N -0.861 120.357 121.223 -0.009 0.000 2.313 230 L HA -0.028 4.312 4.340 0.000 0.000 0.214 230 L C 2.138 179.000 176.870 -0.014 0.000 1.119 230 L CA 1.534 56.366 54.840 -0.013 0.000 0.809 230 L CB -0.437 41.617 42.059 -0.008 0.000 0.933 230 L HN 0.335 nan 8.230 nan 0.000 0.449 231 Q N -0.459 119.336 119.800 -0.009 0.000 2.172 231 Q HA -0.008 4.332 4.340 0.000 0.000 0.200 231 Q C 2.223 178.216 176.000 -0.011 0.000 0.964 231 Q CA 1.265 57.063 55.803 -0.009 0.000 0.855 231 Q CB -0.178 28.557 28.738 -0.005 0.000 0.918 231 Q HN 0.647 nan 8.270 nan 0.000 0.444 232 A N 0.796 123.609 122.820 -0.011 0.000 1.972 232 A HA -0.105 4.215 4.320 0.000 0.000 0.219 232 A C 1.897 179.471 177.584 -0.017 0.000 1.169 232 A CA 0.958 52.989 52.037 -0.011 0.000 0.635 232 A CB -0.438 18.556 19.000 -0.009 0.000 0.810 232 A HN 0.309 nan 8.150 nan 0.000 0.446 233 L N -0.845 120.364 121.223 -0.022 0.000 2.611 233 L HA 0.299 4.639 4.340 0.000 0.000 0.229 233 L C 0.076 176.927 176.870 -0.032 0.000 1.137 233 L CA -0.108 54.713 54.840 -0.032 0.000 0.901 233 L CB -0.281 41.752 42.059 -0.044 0.000 1.098 233 L HN 0.260 nan 8.230 nan 0.000 0.456 234 L N 0.000 121.209 121.223 -0.024 0.000 2.949 234 L HA 0.000 4.340 4.340 0.000 0.000 0.249 234 L CA 0.000 54.827 54.840 -0.022 0.000 0.813 234 L CB 0.000 42.048 42.059 -0.019 0.000 0.961 234 L HN 0.000 nan 8.230 nan 0.000 0.502