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 2orv_1_A DATA FIRST_RESID 18 DATA SEQUENCE RGQIQVILGP MFSGKSTELM RRVRRFQIAQ YKCLVIKYAK DTRYXXXXXX DATA SEQUENCE XXXXXMEALP ACLLRDVAQE ALGVAVIGID EGQFFPDIVE FCEAMANAGK DATA SEQUENCE TVIVAALDGT FQRKPFGAIL NLVPLAESVV KLTAVCMECF REAAYTKRLG DATA SEQUENCE TEKEVEVIGG ADKYHSVCRL CYFK 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 18 R HA 0.000 nan 4.340 nan 0.000 0.208 18 R C 0.000 176.285 176.300 -0.025 0.000 0.893 18 R CA 0.000 56.096 56.100 -0.007 0.000 0.921 18 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 19 G N 1.055 109.831 108.800 -0.039 0.000 2.477 19 G HA2 0.590 4.550 3.960 0.000 0.000 0.304 19 G HA3 0.590 4.550 3.960 0.000 0.000 0.304 19 G C -0.971 173.896 174.900 -0.055 0.000 1.175 19 G CA -0.503 44.560 45.100 -0.061 0.000 0.907 19 G HN 0.837 nan 8.290 nan 0.000 0.509 20 Q N -1.135 118.623 119.800 -0.069 0.000 2.575 20 Q HA 0.586 4.926 4.340 0.000 0.000 0.290 20 Q C -1.826 174.140 176.000 -0.056 0.000 0.963 20 Q CA -0.946 54.826 55.803 -0.052 0.000 0.783 20 Q CB 1.681 30.396 28.738 -0.038 0.000 1.467 20 Q HN 0.425 nan 8.270 nan 0.000 0.402 21 I N 1.901 122.449 120.570 -0.038 0.000 2.411 21 I HA 0.295 4.465 4.170 0.000 0.000 0.284 21 I C -0.802 175.302 176.117 -0.020 0.000 1.012 21 I CA -0.634 60.648 61.300 -0.030 0.000 1.119 21 I CB 1.906 39.893 38.000 -0.022 0.000 1.261 21 I HN 0.535 nan 8.210 nan 0.000 0.448 22 Q N 5.202 124.990 119.800 -0.020 0.000 2.245 22 Q HA 0.700 5.040 4.340 0.000 0.000 0.256 22 Q C -1.060 174.934 176.000 -0.010 0.000 0.942 22 Q CA -0.869 54.928 55.803 -0.009 0.000 0.896 22 Q CB 3.255 31.994 28.738 0.002 0.000 1.272 22 Q HN 0.379 nan 8.270 nan 0.000 0.442 23 V N 3.390 123.298 119.914 -0.010 0.000 2.588 23 V HA 0.465 4.585 4.120 0.000 0.000 0.304 23 V C -0.650 175.435 176.094 -0.016 0.000 1.042 23 V CA -0.629 61.662 62.300 -0.015 0.000 0.877 23 V CB 1.745 33.559 31.823 -0.015 0.000 0.996 23 V HN 0.653 nan 8.190 nan 0.000 0.425 24 I N 6.143 126.700 120.570 -0.022 0.000 2.390 24 I HA 0.446 4.616 4.170 0.000 0.000 0.283 24 I C -0.359 175.735 176.117 -0.038 0.000 1.016 24 I CA -0.083 61.202 61.300 -0.024 0.000 1.151 24 I CB 1.071 39.060 38.000 -0.019 0.000 1.293 24 I HN 0.376 nan 8.210 nan 0.000 0.458 25 L N 5.209 126.409 121.223 -0.038 0.000 2.376 25 L HA 1.009 5.349 4.340 0.000 0.000 0.267 25 L C 0.568 177.408 176.870 -0.050 0.000 1.035 25 L CA -0.721 54.090 54.840 -0.048 0.000 0.800 25 L CB 1.536 43.571 42.059 -0.038 0.000 1.290 25 L HN 0.693 nan 8.230 nan 0.000 0.462 26 G N -0.414 108.351 108.800 -0.057 0.000 2.339 26 G HA2 0.297 4.257 3.960 0.000 0.000 0.302 26 G HA3 0.297 4.257 3.960 0.000 0.000 0.302 26 G C -3.285 171.577 174.900 -0.064 0.000 1.425 26 G CA -0.726 44.337 45.100 -0.061 0.000 0.899 26 G HN 0.303 nan 8.290 nan 0.000 0.619 27 P HA 0.368 nan 4.420 nan 0.000 0.277 27 P C 0.481 177.725 177.300 -0.094 0.000 1.276 27 P CA -0.467 62.607 63.100 -0.043 0.000 0.788 27 P CB 0.542 32.236 31.700 -0.011 0.000 1.114 28 M N -0.796 118.706 119.600 -0.164 0.000 2.240 28 M HA 0.100 4.580 4.480 0.000 0.000 0.317 28 M C 0.346 176.444 176.300 -0.337 0.000 1.087 28 M CA 0.732 55.756 55.300 -0.461 0.000 1.176 28 M CB -0.762 31.348 32.600 -0.816 0.000 1.439 28 M HN 0.368 nan 8.290 nan 0.000 0.452 29 F N -1.327 118.633 119.950 0.016 0.000 2.953 29 F HA -0.289 4.238 4.527 0.000 0.000 0.292 29 F C 1.372 177.178 175.800 0.010 0.000 0.747 29 F CA 0.503 58.517 58.000 0.022 0.000 1.222 29 F CB -2.411 36.611 39.000 0.037 0.000 1.457 29 F HN 0.700 nan 8.300 nan 0.000 0.383 30 S N -0.754 114.988 115.700 0.071 0.000 2.540 30 S HA 0.526 4.996 4.470 0.000 0.000 0.218 30 S C 1.523 176.141 174.600 0.031 0.000 0.977 30 S CA 0.458 58.688 58.200 0.049 0.000 0.918 30 S CB 0.995 64.199 63.200 0.007 0.000 0.806 30 S HN 1.644 nan 8.310 nan 0.000 0.496 31 G N 2.166 110.984 108.800 0.031 0.000 2.137 31 G HA2 -0.289 3.672 3.960 0.000 0.000 0.237 31 G HA3 -0.289 3.672 3.960 0.000 0.000 0.237 31 G C 0.647 175.551 174.900 0.006 0.000 1.002 31 G CA 0.351 45.466 45.100 0.025 0.000 0.702 31 G HN 0.540 nan 8.290 nan 0.000 0.515 32 K N 0.204 120.595 120.400 -0.014 0.000 2.160 32 K HA -0.060 4.261 4.320 0.000 0.000 0.206 32 K C 2.544 179.138 176.600 -0.010 0.000 1.047 32 K CA 1.596 57.870 56.287 -0.021 0.000 0.930 32 K CB -0.198 32.274 32.500 -0.046 0.000 0.720 32 K HN 0.335 nan 8.250 nan 0.000 0.450 33 S N 0.292 115.990 115.700 -0.004 0.000 2.377 33 S HA -0.073 4.397 4.470 0.000 0.000 0.223 33 S C 1.988 176.598 174.600 0.017 0.000 1.030 33 S CA 1.332 59.537 58.200 0.008 0.000 0.970 33 S CB -0.150 63.058 63.200 0.014 0.000 0.830 33 S HN 0.334 nan 8.310 nan 0.000 0.473 34 T N 1.704 116.270 114.554 0.019 0.000 2.674 34 T HA -0.136 4.214 4.350 0.000 0.000 0.265 34 T C 1.852 176.564 174.700 0.020 0.000 1.039 34 T CA 1.665 63.779 62.100 0.022 0.000 1.150 34 T CB -0.431 68.452 68.868 0.024 0.000 0.864 34 T HN 0.353 nan 8.240 nan 0.000 0.427 35 E N 1.146 121.355 120.200 0.015 0.000 2.085 35 E HA -0.125 4.225 4.350 0.000 0.000 0.194 35 E C 2.007 178.618 176.600 0.019 0.000 0.994 35 E CA 0.853 57.262 56.400 0.014 0.000 0.801 35 E CB -0.688 29.016 29.700 0.007 0.000 0.743 35 E HN 0.357 nan 8.360 nan 0.000 0.453 36 L N -0.304 120.929 121.223 0.016 0.000 2.042 36 L HA -0.152 4.188 4.340 0.000 0.000 0.210 36 L C 2.122 179.011 176.870 0.033 0.000 1.076 36 L CA 1.864 56.716 54.840 0.021 0.000 0.749 36 L CB -0.447 41.620 42.059 0.013 0.000 0.893 36 L HN 0.213 nan 8.230 nan 0.000 0.432 37 M N -0.981 118.638 119.600 0.032 0.000 2.200 37 M HA -0.113 4.368 4.480 0.000 0.000 0.265 37 M C 2.407 178.733 176.300 0.043 0.000 1.066 37 M CA 1.310 56.633 55.300 0.038 0.000 1.127 37 M CB -1.194 31.425 32.600 0.033 0.000 1.379 37 M HN 0.336 nan 8.290 nan 0.000 0.420 38 R N 0.362 120.883 120.500 0.035 0.000 2.083 38 R HA -0.151 4.190 4.340 0.000 0.000 0.237 38 R C 2.281 178.606 176.300 0.041 0.000 1.137 38 R CA 1.607 57.725 56.100 0.030 0.000 0.951 38 R CB -0.009 30.303 30.300 0.019 0.000 0.851 38 R HN 0.324 nan 8.270 nan 0.000 0.434 39 R N -0.354 120.181 120.500 0.058 0.000 2.066 39 R HA -0.075 4.265 4.340 0.000 0.000 0.232 39 R C 2.338 178.758 176.300 0.200 0.000 1.131 39 R CA 1.553 57.713 56.100 0.101 0.000 0.955 39 R CB -0.360 30.004 30.300 0.107 0.000 0.851 39 R HN 0.117 nan 8.270 nan 0.000 0.432 40 V N 1.139 121.150 119.914 0.162 0.000 2.343 40 V HA -0.224 3.896 4.120 0.000 0.000 0.247 40 V C 2.308 178.516 176.094 0.191 0.000 1.051 40 V CA 1.648 64.058 62.300 0.184 0.000 1.036 40 V CB -0.511 31.361 31.823 0.082 0.000 0.654 40 V HN 0.293 nan 8.190 nan 0.000 0.451 41 R N -0.319 120.250 120.500 0.115 0.000 2.152 41 R HA -0.119 4.221 4.340 0.000 0.000 0.232 41 R C 2.512 178.856 176.300 0.074 0.000 1.117 41 R CA 1.174 57.327 56.100 0.089 0.000 0.981 41 R CB -0.294 30.039 30.300 0.054 0.000 0.870 41 R HN 0.506 nan 8.270 nan 0.000 0.451 42 R N -0.518 120.001 120.500 0.032 0.000 2.096 42 R HA -0.119 4.221 4.340 0.000 0.000 0.235 42 R C 1.826 178.059 176.300 -0.113 0.000 1.127 42 R CA 1.440 57.487 56.100 -0.088 0.000 0.968 42 R CB -0.219 29.949 30.300 -0.221 0.000 0.861 42 R HN 0.181 nan 8.270 nan 0.000 0.440 43 F N 0.563 120.518 119.950 0.008 0.000 2.367 43 F HA -0.074 4.453 4.527 0.000 0.000 0.298 43 F C 2.748 178.666 175.800 0.196 0.000 1.094 43 F CA 0.973 58.988 58.000 0.025 0.000 1.409 43 F CB -0.133 38.762 39.000 -0.175 0.000 1.064 43 F HN 0.060 nan 8.300 nan 0.000 0.528 44 Q N 0.316 120.286 119.800 0.283 0.000 2.062 44 Q HA -0.162 4.178 4.340 0.000 0.000 0.196 44 Q C 2.234 178.322 176.000 0.147 0.000 0.967 44 Q CA 1.185 57.115 55.803 0.211 0.000 0.832 44 Q CB -0.273 28.550 28.738 0.142 0.000 0.899 44 Q HN 0.396 nan 8.270 nan 0.000 0.442 45 I N 0.911 121.543 120.570 0.104 0.000 2.530 45 I HA -0.153 4.017 4.170 0.000 0.000 0.257 45 I C 1.400 177.557 176.117 0.066 0.000 1.179 45 I CA 1.224 62.562 61.300 0.064 0.000 1.440 45 I CB -0.174 37.848 38.000 0.036 0.000 1.087 45 I HN 0.219 nan 8.210 nan 0.000 0.440 46 A N -0.325 122.563 122.820 0.113 0.000 2.415 46 A HA 0.226 4.546 4.320 0.000 0.000 0.248 46 A C 0.622 178.245 177.584 0.066 0.000 1.299 46 A CA -0.073 52.026 52.037 0.103 0.000 0.899 46 A CB -0.216 18.875 19.000 0.152 0.000 0.997 46 A HN 0.500 nan 8.150 nan 0.000 0.506 47 Q N -2.078 117.765 119.800 0.072 0.000 2.501 47 Q HA -0.202 4.138 4.340 0.000 0.000 0.275 47 Q C -1.147 174.806 176.000 -0.079 0.000 1.074 47 Q CA 0.817 56.614 55.803 -0.009 0.000 0.974 47 Q CB -2.885 25.814 28.738 -0.064 0.000 1.307 47 Q HN 0.736 nan 8.270 nan 0.000 0.513 48 Y N 0.790 121.139 120.300 0.082 0.000 2.316 48 Y HA 0.317 4.867 4.550 0.000 0.000 0.324 48 Y C 1.250 177.180 175.900 0.050 0.000 1.267 48 Y CA -0.302 57.845 58.100 0.078 0.000 1.311 48 Y CB 0.872 39.412 38.460 0.132 0.000 1.267 48 Y HN -0.127 nan 8.280 nan 0.000 0.516 49 K N 2.116 122.631 120.400 0.193 0.000 2.285 49 K HA 0.389 4.709 4.320 0.000 0.000 0.286 49 K C -1.234 175.423 176.600 0.094 0.000 1.072 49 K CA -0.309 56.044 56.287 0.110 0.000 0.913 49 K CB 0.286 32.825 32.500 0.065 0.000 1.067 49 K HN 0.539 nan 8.250 nan 0.000 0.479 50 C N 3.433 122.778 119.300 0.075 0.000 2.435 50 C HA 0.621 5.081 4.460 0.000 0.000 0.333 50 C C -0.681 174.326 174.990 0.028 0.000 1.202 50 C CA -1.042 58.001 59.018 0.042 0.000 1.830 50 C CB 0.463 28.239 27.740 0.059 0.000 2.326 50 C HN 0.727 nan 8.230 nan 0.000 0.507 51 L N 2.704 123.935 121.223 0.013 0.000 2.438 51 L HA 0.799 5.139 4.340 0.000 0.000 0.270 51 L C -1.025 175.849 176.870 0.008 0.000 0.972 51 L CA -0.062 54.787 54.840 0.016 0.000 0.831 51 L CB 1.579 43.651 42.059 0.021 0.000 1.273 51 L HN 0.521 nan 8.230 nan 0.000 0.405 52 V N 6.362 126.283 119.914 0.010 0.000 2.398 52 V HA 0.509 4.629 4.120 0.000 0.000 0.286 52 V C 0.021 176.116 176.094 0.001 0.000 1.026 52 V CA -0.297 62.007 62.300 0.007 0.000 0.868 52 V CB 1.543 33.378 31.823 0.019 0.000 0.982 52 V HN 0.641 nan 8.190 nan 0.000 0.443 53 I N 4.764 125.323 120.570 -0.020 0.000 2.378 53 I HA 0.637 4.807 4.170 0.000 0.000 0.291 53 I C 0.379 176.530 176.117 0.056 0.000 0.992 53 I CA -0.134 61.148 61.300 -0.029 0.000 1.154 53 I CB 1.426 39.318 38.000 -0.180 0.000 1.315 53 I HN 0.702 nan 8.210 nan 0.000 0.448 54 K N 4.726 125.200 120.400 0.123 0.000 2.185 54 K HA 0.502 4.822 4.320 0.000 0.000 0.240 54 K C -1.198 175.614 176.600 0.354 0.000 0.983 54 K CA -0.633 55.776 56.287 0.202 0.000 0.873 54 K CB 1.166 33.736 32.500 0.115 0.000 1.118 54 K HN 0.508 nan 8.250 nan 0.000 0.441 55 Y N 1.377 121.776 120.300 0.166 0.000 2.365 55 Y HA 0.444 4.994 4.550 0.000 0.000 0.340 55 Y C 1.499 177.373 175.900 -0.043 0.000 1.016 55 Y CA -0.600 57.507 58.100 0.013 0.000 1.196 55 Y CB 0.924 39.270 38.460 -0.189 0.000 1.167 55 Y HN 0.769 nan 8.280 nan 0.000 0.509 56 A N 5.843 128.425 122.820 -0.396 0.000 1.917 56 A HA -0.204 4.116 4.320 0.000 0.000 0.219 56 A C 1.933 179.229 177.584 -0.479 0.000 1.182 56 A CA 1.963 53.789 52.037 -0.351 0.000 0.633 56 A CB -0.351 18.491 19.000 -0.265 0.000 0.819 56 A HN 0.850 nan 8.150 nan 0.000 0.448 57 K N -0.569 119.276 120.400 -0.926 0.000 2.459 57 K HA -0.007 4.313 4.320 0.000 0.000 0.193 57 K C -0.173 176.188 176.600 -0.398 0.000 1.030 57 K CA 0.370 56.266 56.287 -0.652 0.000 1.026 57 K CB 0.164 32.239 32.500 -0.709 0.000 0.809 57 K HN 0.294 nan 8.250 nan 0.000 0.504 58 D N 2.034 122.249 120.400 -0.308 0.000 2.485 58 D HA 0.011 4.651 4.640 0.000 0.000 0.221 58 D C -0.706 175.567 176.300 -0.046 0.000 1.112 58 D CA 0.001 53.957 54.000 -0.073 0.000 0.911 58 D CB 0.680 41.531 40.800 0.085 0.000 1.019 58 D HN 0.043 nan 8.370 nan 0.000 0.516 59 T N 0.778 115.301 114.554 -0.051 0.000 3.378 59 T HA 0.269 4.619 4.350 0.000 0.000 0.359 59 T C 0.841 175.540 174.700 -0.003 0.000 1.815 59 T CA -0.869 61.214 62.100 -0.028 0.000 1.509 59 T CB 0.081 68.922 68.868 -0.045 0.000 1.049 59 T HN 0.390 nan 8.240 nan 0.000 0.705 60 R N 0.412 120.924 120.500 0.020 0.000 2.508 60 R HA 0.340 4.680 4.340 0.000 0.000 0.300 60 R C 1.166 177.491 176.300 0.043 0.000 0.970 60 R CA -0.156 55.966 56.100 0.037 0.000 1.102 60 R CB -1.267 29.068 30.300 0.058 0.000 1.246 60 R HN 0.565 nan 8.270 nan 0.000 0.539 74 E N 2.445 122.661 120.200 0.028 0.000 2.417 74 E HA 0.411 4.761 4.350 0.000 0.000 0.261 74 E C -0.724 175.889 176.600 0.021 0.000 1.000 74 E CA 0.231 56.645 56.400 0.023 0.000 0.919 74 E CB 0.794 30.508 29.700 0.022 0.000 0.955 74 E HN 0.544 nan 8.360 nan 0.000 0.455 75 A N 5.372 128.204 122.820 0.019 0.000 2.343 75 A HA 0.673 4.993 4.320 0.000 0.000 0.316 75 A C -1.121 176.472 177.584 0.016 0.000 1.104 75 A CA -0.630 51.419 52.037 0.019 0.000 0.768 75 A CB 0.785 19.797 19.000 0.021 0.000 1.213 75 A HN 0.588 nan 8.150 nan 0.000 0.456 76 L N 3.430 124.662 121.223 0.016 0.000 2.455 76 L HA 0.523 4.864 4.340 0.000 0.000 0.264 76 L C -2.545 174.339 176.870 0.024 0.000 0.968 76 L CA -1.926 52.923 54.840 0.014 0.000 0.827 76 L CB 3.100 45.163 42.059 0.007 0.000 1.317 76 L HN 0.524 nan 8.230 nan 0.000 0.407 77 P HA 0.546 nan 4.420 nan 0.000 0.281 77 P C -1.293 176.040 177.300 0.055 0.000 1.249 77 P CA -0.306 62.816 63.100 0.036 0.000 0.810 77 P CB 2.171 33.868 31.700 -0.004 0.000 1.008 78 A N 1.060 123.957 122.820 0.128 0.000 2.606 78 A HA 0.546 4.866 4.320 0.000 0.000 0.293 78 A C 0.189 177.938 177.584 0.275 0.000 1.082 78 A CA -0.424 51.724 52.037 0.184 0.000 0.685 78 A CB 0.621 19.719 19.000 0.163 0.000 1.284 78 A HN 0.509 nan 8.150 nan 0.000 0.408 79 C N -0.456 118.986 119.300 0.237 0.000 2.937 79 C HA 0.524 4.984 4.460 0.000 0.000 0.426 79 C C 0.037 175.216 174.990 0.315 0.000 1.321 79 C CA 0.247 59.389 59.018 0.207 0.000 2.082 79 C CB -0.662 27.116 27.740 0.063 0.000 2.834 79 C HN 0.617 nan 8.230 nan 0.000 0.593 80 L N 0.527 121.918 121.223 0.279 0.000 2.410 80 L HA 0.380 4.720 4.340 0.000 0.000 0.270 80 L C 0.367 177.298 176.870 0.101 0.000 0.983 80 L CA -0.431 54.558 54.840 0.248 0.000 0.822 80 L CB 1.714 43.856 42.059 0.139 0.000 1.285 80 L HN 0.097 nan 8.230 nan 0.000 0.409 81 L N 2.087 123.259 121.223 -0.086 0.000 2.353 81 L HA -0.204 4.136 4.340 0.000 0.000 0.220 81 L C 3.108 179.857 176.870 -0.201 0.000 1.133 81 L CA 1.358 55.900 54.840 -0.497 0.000 0.798 81 L CB -0.677 40.668 42.059 -1.190 0.000 0.922 81 L HN 0.930 nan 8.230 nan 0.000 0.445 82 R N -0.031 120.472 120.500 0.005 0.000 2.105 82 R HA -0.219 4.121 4.340 0.000 0.000 0.239 82 R C 1.701 178.040 176.300 0.065 0.000 1.135 82 R CA 2.016 58.170 56.100 0.090 0.000 0.967 82 R CB -1.582 28.770 30.300 0.086 0.000 0.861 82 R HN 0.377 nan 8.270 nan 0.000 0.442 83 D N 0.276 120.698 120.400 0.037 0.000 2.191 83 D HA -0.151 4.489 4.640 0.000 0.000 0.195 83 D C 1.614 177.931 176.300 0.028 0.000 1.003 83 D CA 2.394 56.413 54.000 0.031 0.000 0.867 83 D CB -0.084 40.735 40.800 0.030 0.000 0.926 83 D HN 0.572 nan 8.370 nan 0.000 0.450 84 V N -3.679 116.247 119.914 0.019 0.000 3.159 84 V HA 0.600 4.720 4.120 0.000 0.000 0.333 84 V C 1.664 177.830 176.094 0.121 0.000 1.424 84 V CA 0.243 62.563 62.300 0.033 0.000 1.125 84 V CB 0.214 32.023 31.823 -0.023 0.000 1.075 84 V HN 0.032 nan 8.190 nan 0.000 0.482 85 A N 0.638 123.561 122.820 0.172 0.000 1.883 85 A HA -0.180 4.140 4.320 0.000 0.000 0.217 85 A C 2.173 179.817 177.584 0.100 0.000 1.186 85 A CA 2.209 54.376 52.037 0.216 0.000 0.624 85 A CB -0.403 18.698 19.000 0.168 0.000 0.822 85 A HN 0.543 nan 8.150 nan 0.000 0.444 86 Q N -0.470 119.369 119.800 0.065 0.000 2.172 86 Q HA -0.123 4.217 4.340 0.000 0.000 0.200 86 Q C 1.802 177.821 176.000 0.032 0.000 0.964 86 Q CA 1.623 57.447 55.803 0.035 0.000 0.855 86 Q CB -0.350 28.404 28.738 0.027 0.000 0.918 86 Q HN 0.806 nan 8.270 nan 0.000 0.444 87 E N 1.065 121.291 120.200 0.043 0.000 2.072 87 E HA -0.059 4.291 4.350 0.000 0.000 0.190 87 E C 1.918 178.544 176.600 0.043 0.000 0.982 87 E CA 1.146 57.569 56.400 0.037 0.000 0.803 87 E CB -0.306 29.415 29.700 0.034 0.000 0.755 87 E HN 0.346 nan 8.360 nan 0.000 0.453 88 A N 0.845 123.710 122.820 0.075 0.000 1.908 88 A HA -0.166 4.154 4.320 0.000 0.000 0.218 88 A C 1.922 179.512 177.584 0.009 0.000 1.181 88 A CA 1.075 53.161 52.037 0.082 0.000 0.627 88 A CB -0.545 18.588 19.000 0.221 0.000 0.818 88 A HN 0.180 nan 8.150 nan 0.000 0.445 89 L N -0.368 120.852 121.223 -0.005 0.000 2.349 89 L HA -0.067 4.273 4.340 0.000 0.000 0.220 89 L C 2.122 178.982 176.870 -0.016 0.000 1.130 89 L CA 1.529 56.351 54.840 -0.030 0.000 0.791 89 L CB -1.176 40.867 42.059 -0.027 0.000 0.918 89 L HN 0.426 nan 8.230 nan 0.000 0.444 90 G N -1.684 107.116 108.800 -0.001 0.000 3.502 90 G HA2 0.373 4.333 3.960 0.000 0.000 0.267 90 G HA3 0.373 4.333 3.960 0.000 0.000 0.267 90 G C 0.075 174.980 174.900 0.009 0.000 1.090 90 G CA 0.644 45.746 45.100 0.003 0.000 0.795 90 G HN 0.157 nan 8.290 nan 0.000 0.535 91 V N -3.825 116.093 119.914 0.006 0.000 3.074 91 V HA 0.868 4.988 4.120 0.000 0.000 0.314 91 V C 0.888 176.986 176.094 0.007 0.000 1.117 91 V CA -0.192 62.118 62.300 0.016 0.000 1.014 91 V CB 1.428 33.262 31.823 0.018 0.000 1.057 91 V HN 0.098 nan 8.190 nan 0.000 0.438 92 A N 2.071 124.912 122.820 0.035 0.000 1.898 92 A HA 0.476 4.796 4.320 0.000 0.000 0.214 92 A C 0.850 178.367 177.584 -0.111 0.000 1.183 92 A CA 1.404 53.455 52.037 0.023 0.000 0.622 92 A CB -0.194 18.932 19.000 0.209 0.000 0.824 92 A HN 1.227 nan 8.150 nan 0.000 0.444 93 V N 0.412 120.247 119.914 -0.131 0.000 2.577 93 V HA 0.477 4.597 4.120 0.000 0.000 0.303 93 V C -1.131 174.886 176.094 -0.129 0.000 1.042 93 V CA -0.297 61.852 62.300 -0.251 0.000 0.872 93 V CB 1.566 33.144 31.823 -0.409 0.000 0.998 93 V HN 0.328 nan 8.190 nan 0.000 0.423 94 I N 3.546 124.050 120.570 -0.111 0.000 2.418 94 I HA 0.670 4.840 4.170 0.000 0.000 0.287 94 I C 0.630 176.727 176.117 -0.034 0.000 1.008 94 I CA -0.264 61.016 61.300 -0.034 0.000 1.104 94 I CB 2.065 40.084 38.000 0.033 0.000 1.264 94 I HN 0.720 nan 8.210 nan 0.000 0.438 95 G N 6.734 115.521 108.800 -0.023 0.000 2.356 95 G HA2 0.759 4.719 3.960 0.000 0.000 0.322 95 G HA3 0.759 4.719 3.960 0.000 0.000 0.322 95 G C -0.758 174.124 174.900 -0.031 0.000 1.125 95 G CA -0.411 44.677 45.100 -0.020 0.000 0.885 95 G HN 0.493 nan 8.290 nan 0.000 0.467 96 I N 1.800 122.347 120.570 -0.038 0.000 2.382 96 I HA 0.187 4.357 4.170 0.000 0.000 0.285 96 I C -0.577 175.544 176.117 0.006 0.000 1.007 96 I CA -0.625 60.634 61.300 -0.068 0.000 1.142 96 I CB 1.883 39.788 38.000 -0.159 0.000 1.289 96 I HN 0.390 nan 8.210 nan 0.000 0.453 97 D N 4.945 125.381 120.400 0.060 0.000 2.312 97 D HA 0.145 4.786 4.640 0.000 0.000 0.248 97 D C 0.149 176.540 176.300 0.152 0.000 1.086 97 D CA 0.189 54.238 54.000 0.083 0.000 0.948 97 D CB 0.800 41.650 40.800 0.083 0.000 1.162 97 D HN 0.505 nan 8.370 nan 0.000 0.446 98 E N 0.949 121.183 120.200 0.057 0.000 2.202 98 E HA -0.242 4.108 4.350 0.000 0.000 0.214 98 E C 0.920 177.470 176.600 -0.084 0.000 1.303 98 E CA 0.372 56.752 56.400 -0.033 0.000 0.714 98 E CB -1.490 28.261 29.700 0.086 0.000 1.130 98 E HN 0.640 nan 8.360 nan 0.000 0.356 99 G N 1.362 110.142 108.800 -0.034 0.000 2.535 99 G HA2 -0.300 3.660 3.960 0.000 0.000 0.218 99 G HA3 -0.300 3.660 3.960 0.000 0.000 0.218 99 G C 1.468 176.306 174.900 -0.103 0.000 1.122 99 G CA 0.747 45.898 45.100 0.086 0.000 0.769 99 G HN 0.448 nan 8.290 nan 0.000 0.549 100 Q N -0.105 119.411 119.800 -0.472 0.000 2.364 100 Q HA 0.002 4.342 4.340 0.000 0.000 0.207 100 Q C 1.571 177.126 176.000 -0.743 0.000 0.970 100 Q CA 0.699 56.063 55.803 -0.731 0.000 0.888 100 Q CB -0.585 27.281 28.738 -1.453 0.000 0.951 100 Q HN 0.563 nan 8.270 nan 0.000 0.469 101 F N -0.214 119.337 119.950 -0.664 0.000 2.789 101 F HA 0.237 4.764 4.527 0.000 0.000 0.300 101 F C 0.158 175.486 175.800 -0.788 0.000 1.132 101 F CA -0.379 57.069 58.000 -0.920 0.000 1.404 101 F CB 0.438 38.384 39.000 -1.756 0.000 1.114 101 F HN -0.123 nan 8.300 nan 0.000 0.584 102 F N 2.351 122.229 119.950 -0.119 0.000 2.313 102 F HA 0.267 4.794 4.527 0.000 0.000 0.369 102 F C -1.457 174.324 175.800 -0.030 0.000 1.109 102 F CA -2.424 55.541 58.000 -0.057 0.000 1.132 102 F CB 0.533 39.478 39.000 -0.092 0.000 1.291 102 F HN -0.204 nan 8.300 nan 0.000 0.496 103 P HA -0.136 nan 4.420 nan 0.000 0.230 103 P C 0.364 177.729 177.300 0.108 0.000 1.158 103 P CA 1.066 64.228 63.100 0.105 0.000 0.769 103 P CB 0.162 31.916 31.700 0.091 0.000 0.807 104 D N -0.880 119.600 120.400 0.134 0.000 2.342 104 D HA 0.009 4.649 4.640 0.000 0.000 0.221 104 D C 1.714 178.085 176.300 0.118 0.000 1.101 104 D CA -0.503 53.566 54.000 0.115 0.000 0.837 104 D CB -0.949 39.919 40.800 0.114 0.000 0.938 104 D HN 0.187 nan 8.370 nan 0.000 0.508 105 I N 0.224 120.858 120.570 0.107 0.000 2.286 105 I HA -0.267 3.903 4.170 0.000 0.000 0.248 105 I C 1.856 178.042 176.117 0.115 0.000 1.115 105 I CA 0.847 62.200 61.300 0.089 0.000 1.392 105 I CB 0.253 38.293 38.000 0.067 0.000 1.065 105 I HN -0.146 nan 8.210 nan 0.000 0.418 106 V N 0.937 120.900 119.914 0.083 0.000 2.287 106 V HA -0.339 3.781 4.120 0.000 0.000 0.248 106 V C 2.469 178.603 176.094 0.066 0.000 1.053 106 V CA 2.475 64.812 62.300 0.061 0.000 1.027 106 V CB -0.815 31.034 31.823 0.043 0.000 0.646 106 V HN 0.560 nan 8.190 nan 0.000 0.447 107 E N -0.641 119.608 120.200 0.081 0.000 2.072 107 E HA -0.230 4.120 4.350 0.000 0.000 0.191 107 E C 2.157 178.798 176.600 0.069 0.000 0.985 107 E CA 1.386 57.824 56.400 0.064 0.000 0.801 107 E CB -0.175 29.568 29.700 0.071 0.000 0.750 107 E HN 0.560 nan 8.360 nan 0.000 0.452 108 F N 1.161 121.094 119.950 -0.028 0.000 2.051 108 F HA -0.261 4.266 4.527 0.000 0.000 0.296 108 F C 2.425 178.192 175.800 -0.056 0.000 1.122 108 F CA 1.833 59.804 58.000 -0.048 0.000 1.201 108 F CB -0.551 38.405 39.000 -0.074 0.000 0.978 108 F HN 0.144 nan 8.300 nan 0.000 0.472 109 C N 0.294 119.683 119.300 0.149 0.000 2.429 109 C HA -0.174 4.286 4.460 0.000 0.000 0.277 109 C C 2.682 177.625 174.990 -0.079 0.000 1.262 109 C CA 1.482 60.515 59.018 0.026 0.000 1.733 109 C CB -1.139 26.645 27.740 0.074 0.000 2.010 109 C HN 0.608 nan 8.230 nan 0.000 0.483 110 E N 1.369 121.540 120.200 -0.048 0.000 2.077 110 E HA -0.102 4.248 4.350 0.000 0.000 0.193 110 E C 2.099 178.640 176.600 -0.099 0.000 0.989 110 E CA 1.771 58.136 56.400 -0.057 0.000 0.800 110 E CB -0.372 29.311 29.700 -0.028 0.000 0.746 110 E HN 0.520 nan 8.360 nan 0.000 0.452 111 A N 0.398 123.135 122.820 -0.138 0.000 1.898 111 A HA -0.149 4.171 4.320 0.000 0.000 0.216 111 A C 2.180 179.634 177.584 -0.215 0.000 1.181 111 A CA 1.827 53.764 52.037 -0.166 0.000 0.620 111 A CB -0.451 18.444 19.000 -0.176 0.000 0.819 111 A HN 0.268 nan 8.150 nan 0.000 0.442 112 M N -0.351 119.051 119.600 -0.330 0.000 2.086 112 M HA -0.097 4.383 4.480 0.000 0.000 0.261 112 M C 2.553 178.738 176.300 -0.190 0.000 1.067 112 M CA 1.650 56.758 55.300 -0.320 0.000 1.116 112 M CB -1.562 30.758 32.600 -0.466 0.000 1.348 112 M HN 0.477 nan 8.290 nan 0.000 0.407 113 A N 0.704 123.430 122.820 -0.156 0.000 1.902 113 A HA -0.192 4.128 4.320 0.000 0.000 0.217 113 A C 1.934 179.466 177.584 -0.087 0.000 1.181 113 A CA 2.083 54.056 52.037 -0.107 0.000 0.623 113 A CB -1.266 17.685 19.000 -0.082 0.000 0.818 113 A HN 0.664 nan 8.150 nan 0.000 0.443 114 N N -0.207 118.441 118.700 -0.087 0.000 2.453 114 N HA 0.038 4.778 4.740 0.000 0.000 0.183 114 N C 1.358 176.827 175.510 -0.067 0.000 1.041 114 N CA 0.634 53.643 53.050 -0.068 0.000 0.900 114 N CB -0.129 38.322 38.487 -0.061 0.000 0.961 114 N HN 0.507 nan 8.380 nan 0.000 0.443 115 A N -0.105 122.664 122.820 -0.085 0.000 2.275 115 A HA 0.439 4.759 4.320 0.000 0.000 0.212 115 A C 1.526 179.073 177.584 -0.063 0.000 1.201 115 A CA 0.587 52.579 52.037 -0.075 0.000 0.843 115 A CB 0.003 18.948 19.000 -0.093 0.000 0.873 115 A HN 0.307 nan 8.150 nan 0.000 0.492 116 G N -0.923 107.839 108.800 -0.064 0.000 2.231 116 G HA2 -0.188 3.772 3.960 0.000 0.000 0.206 116 G HA3 -0.188 3.772 3.960 0.000 0.000 0.206 116 G C 0.180 175.040 174.900 -0.067 0.000 0.996 116 G CA 0.089 45.159 45.100 -0.050 0.000 0.645 116 G HN 0.461 nan 8.290 nan 0.000 0.498 117 K N 1.564 121.908 120.400 -0.093 0.000 2.237 117 K HA 0.582 4.902 4.320 0.000 0.000 0.270 117 K C 0.317 176.827 176.600 -0.150 0.000 1.015 117 K CA 0.180 56.395 56.287 -0.121 0.000 0.949 117 K CB 0.898 33.322 32.500 -0.128 0.000 0.976 117 K HN 0.065 nan 8.250 nan 0.000 0.472 118 T N 2.107 116.527 114.554 -0.222 0.000 2.761 118 T HA 0.282 4.632 4.350 0.000 0.000 0.296 118 T C -0.574 174.000 174.700 -0.211 0.000 0.934 118 T CA -0.554 61.389 62.100 -0.261 0.000 1.091 118 T CB 0.378 68.943 68.868 -0.504 0.000 0.896 118 T HN 0.130 nan 8.240 nan 0.000 0.515 119 V N 5.743 125.577 119.914 -0.134 0.000 2.448 119 V HA 0.547 4.668 4.120 0.000 0.000 0.295 119 V C -0.237 175.821 176.094 -0.060 0.000 1.025 119 V CA -0.807 61.446 62.300 -0.079 0.000 0.859 119 V CB 1.527 33.328 31.823 -0.037 0.000 0.988 119 V HN 0.767 nan 8.190 nan 0.000 0.431 120 I N 4.763 125.304 120.570 -0.048 0.000 2.466 120 I HA 0.572 4.742 4.170 0.000 0.000 0.289 120 I C -0.842 175.265 176.117 -0.018 0.000 1.026 120 I CA -0.812 60.471 61.300 -0.028 0.000 1.078 120 I CB 2.269 40.257 38.000 -0.021 0.000 1.249 120 I HN 0.280 nan 8.210 nan 0.000 0.429 121 V N 5.276 125.181 119.914 -0.015 0.000 2.376 121 V HA 0.627 4.747 4.120 0.000 0.000 0.287 121 V C 0.266 176.346 176.094 -0.023 0.000 1.015 121 V CA -0.658 61.631 62.300 -0.018 0.000 0.834 121 V CB 1.434 33.247 31.823 -0.017 0.000 1.001 121 V HN 0.815 nan 8.190 nan 0.000 0.428 122 A N 3.997 126.803 122.820 -0.023 0.000 2.331 122 A HA 0.961 5.281 4.320 0.000 0.000 0.283 122 A C 0.239 177.783 177.584 -0.066 0.000 1.142 122 A CA 0.265 52.279 52.037 -0.037 0.000 0.812 122 A CB 0.933 19.917 19.000 -0.026 0.000 1.074 122 A HN 1.798 nan 8.150 nan 0.000 0.497 123 A N 1.614 124.373 122.820 -0.101 0.000 2.590 123 A HA 0.537 4.857 4.320 0.000 0.000 0.296 123 A C -1.447 176.029 177.584 -0.180 0.000 1.050 123 A CA -0.599 51.332 52.037 -0.176 0.000 0.697 123 A CB 0.448 19.349 19.000 -0.166 0.000 1.277 123 A HN 0.889 nan 8.150 nan 0.000 0.411 124 L N 2.408 123.470 121.223 -0.269 0.000 2.367 124 L HA 0.258 4.598 4.340 0.000 0.000 0.275 124 L C 1.430 178.239 176.870 -0.101 0.000 1.129 124 L CA 0.547 55.278 54.840 -0.183 0.000 0.839 124 L CB 0.605 42.526 42.059 -0.231 0.000 1.133 124 L HN 0.894 nan 8.230 nan 0.000 0.453 125 D N 1.296 121.682 120.400 -0.024 0.000 2.137 125 D HA 0.018 4.658 4.640 0.000 0.000 0.202 125 D C 0.698 177.044 176.300 0.076 0.000 0.970 125 D CA 0.633 54.642 54.000 0.014 0.000 0.837 125 D CB 0.112 40.913 40.800 0.002 0.000 0.981 125 D HN 0.475 nan 8.370 nan 0.000 0.475 126 G N 0.045 108.903 108.800 0.097 0.000 2.481 126 G HA2 0.481 4.441 3.960 0.000 0.000 0.315 126 G HA3 0.481 4.441 3.960 0.000 0.000 0.315 126 G C 0.118 175.080 174.900 0.103 0.000 1.231 126 G CA -0.146 45.002 45.100 0.079 0.000 0.968 126 G HN 0.232 nan 8.290 nan 0.000 0.482 127 T N -1.341 113.149 114.554 -0.107 0.000 2.681 127 T HA 0.181 4.531 4.350 0.000 0.000 0.333 127 T C 1.490 176.189 174.700 -0.002 0.000 1.049 127 T CA 0.496 62.447 62.100 -0.248 0.000 1.002 127 T CB 0.202 68.806 68.868 -0.439 0.000 1.161 127 T HN 0.896 nan 8.240 nan 0.000 0.519 128 F N -0.627 119.325 119.950 0.002 0.000 2.546 128 F HA 0.190 4.718 4.527 0.000 0.000 0.298 128 F C 2.148 178.051 175.800 0.171 0.000 1.120 128 F CA 0.192 58.286 58.000 0.156 0.000 1.456 128 F CB -0.673 38.452 39.000 0.207 0.000 1.088 128 F HN 0.440 nan 8.300 nan 0.000 0.572 129 Q N 0.404 119.814 119.800 -0.650 0.000 2.247 129 Q HA 0.250 4.590 4.340 0.000 0.000 0.211 129 Q C -0.129 175.722 176.000 -0.249 0.000 0.861 129 Q CA -0.278 55.209 55.803 -0.526 0.000 0.949 129 Q CB 0.305 28.586 28.738 -0.762 0.000 1.115 129 Q HN 0.351 nan 8.270 nan 0.000 0.507 130 R N 0.989 121.361 120.500 -0.212 0.000 3.332 130 R HA -0.151 4.189 4.340 0.000 0.000 0.263 130 R C -1.064 175.140 176.300 -0.160 0.000 1.053 130 R CA 0.720 56.695 56.100 -0.208 0.000 0.705 130 R CB -1.807 28.242 30.300 -0.418 0.000 1.166 130 R HN 0.156 nan 8.270 nan 0.000 0.427 131 K N 0.016 120.325 120.400 -0.152 0.000 2.395 131 K HA 0.508 4.828 4.320 0.000 0.000 0.247 131 K C -2.619 173.935 176.600 -0.076 0.000 0.973 131 K CA -2.335 53.884 56.287 -0.113 0.000 0.828 131 K CB 1.593 34.012 32.500 -0.135 0.000 1.272 131 K HN -0.255 nan 8.250 nan 0.000 0.439 132 P HA -0.091 nan 4.420 nan 0.000 0.264 132 P C -1.137 176.187 177.300 0.039 0.000 1.179 132 P CA 0.421 63.529 63.100 0.012 0.000 0.763 132 P CB 0.229 31.935 31.700 0.010 0.000 0.806 133 F N 3.220 123.121 119.950 -0.083 0.000 2.332 133 F HA 0.453 4.980 4.527 0.000 0.000 0.368 133 F C 1.170 176.895 175.800 -0.126 0.000 1.110 133 F CA 0.195 58.124 58.000 -0.119 0.000 1.087 133 F CB 0.357 39.248 39.000 -0.182 0.000 1.235 133 F HN 0.658 nan 8.300 nan 0.000 0.470 134 G N 3.378 112.346 108.800 0.280 0.000 2.539 134 G HA2 -0.264 3.696 3.960 0.000 0.000 0.256 134 G HA3 -0.264 3.696 3.960 0.000 0.000 0.256 134 G C 0.379 175.320 174.900 0.068 0.000 1.233 134 G CA -0.053 45.128 45.100 0.135 0.000 0.936 134 G HN 1.189 nan 8.290 nan 0.000 0.571 135 A N -1.058 121.786 122.820 0.040 0.000 2.387 135 A HA 0.594 4.914 4.320 0.000 0.000 0.234 135 A C 2.088 179.684 177.584 0.021 0.000 1.253 135 A CA 1.071 53.129 52.037 0.035 0.000 0.894 135 A CB -0.092 18.934 19.000 0.043 0.000 0.963 135 A HN 0.834 nan 8.150 nan 0.000 0.508 136 I N 0.134 120.708 120.570 0.006 0.000 2.394 136 I HA -0.155 4.015 4.170 0.000 0.000 0.251 136 I C 1.925 178.040 176.117 -0.004 0.000 1.136 136 I CA 1.316 62.607 61.300 -0.014 0.000 1.425 136 I CB -0.479 37.483 38.000 -0.063 0.000 1.079 136 I HN 0.382 nan 8.210 nan 0.000 0.425 137 L N 0.116 121.341 121.223 0.005 0.000 2.362 137 L HA -0.153 4.187 4.340 0.000 0.000 0.219 137 L C 1.797 178.671 176.870 0.006 0.000 1.134 137 L CA 0.622 55.464 54.840 0.004 0.000 0.807 137 L CB -0.696 41.367 42.059 0.007 0.000 0.927 137 L HN 0.281 nan 8.230 nan 0.000 0.447 138 N N 0.168 118.874 118.700 0.010 0.000 2.512 138 N HA -0.062 4.678 4.740 0.000 0.000 0.183 138 N C 1.816 177.332 175.510 0.009 0.000 1.073 138 N CA 0.735 53.792 53.050 0.011 0.000 0.911 138 N CB 0.250 38.747 38.487 0.016 0.000 0.964 138 N HN 0.420 nan 8.380 nan 0.000 0.447 139 L N 0.538 121.766 121.223 0.007 0.000 2.240 139 L HA -0.058 4.282 4.340 0.000 0.000 0.211 139 L C 2.015 178.885 176.870 0.000 0.000 1.106 139 L CA 0.345 55.188 54.840 0.005 0.000 0.793 139 L CB -0.047 42.014 42.059 0.004 0.000 0.927 139 L HN -0.075 nan 8.230 nan 0.000 0.446 140 V N 0.884 120.797 119.914 -0.001 0.000 2.219 140 V HA -0.231 3.889 4.120 0.000 0.000 0.248 140 V C -0.140 175.952 176.094 -0.002 0.000 1.053 140 V CA 2.126 64.425 62.300 -0.003 0.000 1.009 140 V CB -1.976 29.845 31.823 -0.002 0.000 0.636 140 V HN 0.365 nan 8.190 nan 0.000 0.445 141 P HA -0.128 nan 4.420 nan 0.000 0.220 141 P C 1.501 178.800 177.300 -0.003 0.000 1.144 141 P CA 1.411 64.511 63.100 -0.001 0.000 0.800 141 P CB -0.126 31.574 31.700 0.000 0.000 0.772 142 L N -2.827 118.394 121.223 -0.003 0.000 2.567 142 L HA 0.221 4.561 4.340 0.000 0.000 0.225 142 L C 1.130 177.995 176.870 -0.009 0.000 1.119 142 L CA -0.322 54.514 54.840 -0.006 0.000 0.871 142 L CB -0.358 41.698 42.059 -0.005 0.000 1.036 142 L HN -0.165 nan 8.230 nan 0.000 0.459 143 A N -0.127 122.688 122.820 -0.007 0.000 2.309 143 A HA 0.343 4.663 4.320 0.000 0.000 0.298 143 A C 0.710 178.290 177.584 -0.008 0.000 1.165 143 A CA -0.418 51.614 52.037 -0.009 0.000 0.821 143 A CB 0.832 19.827 19.000 -0.008 0.000 1.102 143 A HN 0.132 nan 8.150 nan 0.000 0.500 144 E N 0.772 120.967 120.200 -0.009 0.000 2.106 144 E HA -0.027 4.323 4.350 0.000 0.000 0.192 144 E C 0.786 177.384 176.600 -0.003 0.000 0.984 144 E CA 1.673 58.070 56.400 -0.006 0.000 0.806 144 E CB 0.056 29.753 29.700 -0.006 0.000 0.750 144 E HN 0.710 nan 8.360 nan 0.000 0.458 145 S N -0.856 114.842 115.700 -0.003 0.000 2.541 145 S HA 0.655 5.125 4.470 0.000 0.000 0.280 145 S C -0.864 173.733 174.600 -0.004 0.000 1.112 145 S CA -0.997 57.203 58.200 -0.001 0.000 0.925 145 S CB 2.012 65.214 63.200 0.003 0.000 1.067 145 S HN -0.128 nan 8.310 nan 0.000 0.479 146 V N 2.629 122.540 119.914 -0.005 0.000 2.569 146 V HA 0.729 4.849 4.120 0.000 0.000 0.301 146 V C -0.646 175.443 176.094 -0.008 0.000 1.044 146 V CA -0.676 61.619 62.300 -0.007 0.000 0.874 146 V CB 1.411 33.229 31.823 -0.008 0.000 1.002 146 V HN 0.882 nan 8.190 nan 0.000 0.424 147 V N 4.446 124.354 119.914 -0.011 0.000 2.864 147 V HA 0.707 4.828 4.120 0.000 0.000 0.314 147 V C -0.595 175.488 176.094 -0.019 0.000 1.073 147 V CA -0.757 61.535 62.300 -0.013 0.000 0.956 147 V CB 2.280 34.097 31.823 -0.010 0.000 1.023 147 V HN 0.943 nan 8.190 nan 0.000 0.435 148 K N 5.258 125.645 120.400 -0.022 0.000 2.358 148 K HA 0.623 4.943 4.320 0.000 0.000 0.260 148 K C -1.026 175.553 176.600 -0.036 0.000 0.956 148 K CA -0.564 55.704 56.287 -0.032 0.000 0.834 148 K CB 1.323 33.801 32.500 -0.037 0.000 1.102 148 K HN 0.696 nan 8.250 nan 0.000 0.431 149 L N 1.778 122.978 121.223 -0.037 0.000 2.490 149 L HA 0.396 4.736 4.340 0.000 0.000 0.245 149 L C 0.292 177.136 176.870 -0.043 0.000 1.185 149 L CA -0.601 54.220 54.840 -0.031 0.000 0.813 149 L CB 1.468 43.514 42.059 -0.022 0.000 1.233 149 L HN 0.631 nan 8.230 nan 0.000 0.489 150 T N 0.161 114.699 114.554 -0.028 0.000 2.848 150 T HA 0.627 4.977 4.350 0.000 0.000 0.285 150 T C -0.317 174.383 174.700 -0.000 0.000 0.995 150 T CA -0.418 61.662 62.100 -0.032 0.000 0.970 150 T CB 1.778 70.629 68.868 -0.028 0.000 0.976 150 T HN 0.668 nan 8.240 nan 0.000 0.441 151 A N 2.323 125.149 122.820 0.010 0.000 2.378 151 A HA 0.891 5.211 4.320 0.000 0.000 0.293 151 A C -0.002 177.613 177.584 0.053 0.000 1.250 151 A CA -0.603 51.472 52.037 0.063 0.000 0.915 151 A CB 0.493 19.568 19.000 0.125 0.000 1.402 151 A HN 0.901 nan 8.150 nan 0.000 0.502 152 V N -1.283 118.674 119.914 0.072 0.000 2.513 152 V HA 0.517 4.637 4.120 0.000 0.000 0.299 152 V C 0.104 176.238 176.094 0.066 0.000 1.035 152 V CA -0.959 61.382 62.300 0.068 0.000 0.889 152 V CB 0.601 32.472 31.823 0.082 0.000 0.988 152 V HN 1.155 nan 8.190 nan 0.000 0.440 153 C N 6.684 126.016 119.300 0.053 0.000 2.633 153 C HA 0.254 4.715 4.460 0.000 0.000 0.415 153 C C 1.695 176.652 174.990 -0.055 0.000 1.393 153 C CA 0.138 59.157 59.018 0.002 0.000 1.700 153 C CB -0.783 26.940 27.740 -0.029 0.000 2.541 153 C HN 1.053 nan 8.230 nan 0.000 0.603 154 M N 3.172 122.698 119.600 -0.125 0.000 2.659 154 M HA 0.023 4.503 4.480 0.000 0.000 0.243 154 M C 1.623 177.724 176.300 -0.331 0.000 1.111 154 M CA 1.307 56.463 55.300 -0.240 0.000 1.070 154 M CB -0.032 32.237 32.600 -0.551 0.000 1.525 154 M HN 0.794 nan 8.290 nan 0.000 0.517 155 E N -1.549 118.432 120.200 -0.365 0.000 2.421 155 E HA -0.007 4.343 4.350 0.000 0.000 0.209 155 E C 1.569 177.767 176.600 -0.670 0.000 0.871 155 E CA 0.397 56.563 56.400 -0.389 0.000 1.064 155 E CB 0.652 30.278 29.700 -0.123 0.000 1.075 155 E HN 0.655 nan 8.360 nan 0.000 0.513 156 C N -1.574 117.314 119.300 -0.687 0.000 3.757 156 C HA 0.415 4.875 4.460 0.000 0.000 0.358 156 C C 0.559 175.218 174.990 -0.552 0.000 1.484 156 C CA -0.551 58.105 59.018 -0.604 0.000 1.862 156 C CB -0.763 26.855 27.740 -0.202 0.000 2.654 156 C HN 0.484 nan 8.230 nan 0.000 0.699 157 F N 0.166 120.119 119.950 0.004 0.000 2.965 157 F HA -0.152 4.375 4.527 0.000 0.000 0.287 157 F C 0.896 176.699 175.800 0.005 0.000 0.790 157 F CA 0.290 58.287 58.000 -0.003 0.000 1.279 157 F CB -1.948 37.046 39.000 -0.009 0.000 1.409 157 F HN 0.281 nan 8.300 nan 0.000 0.446 158 R N 1.272 121.825 120.500 0.087 0.000 2.519 158 R HA 0.419 4.759 4.340 0.000 0.000 0.244 158 R C 0.678 177.011 176.300 0.055 0.000 1.241 158 R CA -0.692 55.450 56.100 0.068 0.000 1.120 158 R CB 0.171 30.499 30.300 0.046 0.000 1.333 158 R HN 0.333 nan 8.270 nan 0.000 0.587 159 E N 0.113 120.333 120.200 0.033 0.000 2.383 159 E HA 0.314 4.664 4.350 0.000 0.000 0.264 159 E C -0.669 175.926 176.600 -0.009 0.000 1.050 159 E CA -0.174 56.233 56.400 0.013 0.000 0.896 159 E CB 1.011 30.709 29.700 -0.004 0.000 0.982 159 E HN 0.493 nan 8.360 nan 0.000 0.424 160 A N 1.476 124.284 122.820 -0.021 0.000 2.318 160 A HA 0.582 4.902 4.320 0.000 0.000 0.324 160 A C 0.186 177.667 177.584 -0.171 0.000 1.170 160 A CA -0.245 51.761 52.037 -0.051 0.000 0.810 160 A CB 1.435 20.451 19.000 0.027 0.000 1.198 160 A HN 0.671 nan 8.150 nan 0.000 0.484 161 A N 1.751 124.315 122.820 -0.426 0.000 2.324 161 A HA 0.558 4.878 4.320 0.000 0.000 0.220 161 A C 0.030 177.135 177.584 -0.798 0.000 1.209 161 A CA 0.406 52.005 52.037 -0.731 0.000 0.918 161 A CB 0.137 18.481 19.000 -1.094 0.000 0.959 161 A HN 0.752 nan 8.150 nan 0.000 0.507 162 Y N -0.998 119.301 120.300 -0.003 0.000 2.570 162 Y HA 0.582 5.132 4.550 -0.000 0.000 0.345 162 Y C -0.035 175.931 175.900 0.111 0.000 1.014 162 Y CA -1.045 57.045 58.100 -0.018 0.000 1.063 162 Y CB 1.719 40.067 38.460 -0.187 0.000 1.272 162 Y HN -0.115 nan 8.280 nan 0.000 0.477 163 T N 1.592 116.330 114.554 0.307 0.000 2.779 163 T HA 0.336 4.686 4.350 0.000 0.000 0.280 163 T C -0.844 174.135 174.700 0.466 0.000 0.987 163 T CA -1.058 61.248 62.100 0.342 0.000 0.966 163 T CB 1.078 70.071 68.868 0.208 0.000 0.933 163 T HN 0.438 nan 8.240 nan 0.000 0.442 164 K N 2.497 123.165 120.400 0.446 0.000 2.185 164 K HA 0.414 4.734 4.320 0.000 0.000 0.269 164 K C -0.070 176.720 176.600 0.316 0.000 0.987 164 K CA -0.887 55.586 56.287 0.310 0.000 0.865 164 K CB 1.137 33.714 32.500 0.127 0.000 1.090 164 K HN 0.478 nan 8.250 nan 0.000 0.450 165 R N 5.389 126.039 120.500 0.250 0.000 2.267 165 R HA 0.130 4.470 4.340 0.000 0.000 0.319 165 R C 0.688 176.901 176.300 -0.146 0.000 1.067 165 R CA -0.193 55.873 56.100 -0.057 0.000 0.936 165 R CB 0.457 30.632 30.300 -0.207 0.000 1.006 165 R HN 0.819 nan 8.270 nan 0.000 0.452 166 L N 3.349 124.427 121.223 -0.242 0.000 2.109 166 L HA 0.029 4.369 4.340 0.000 0.000 0.207 166 L C 1.631 178.388 176.870 -0.189 0.000 1.086 166 L CA 1.181 55.883 54.840 -0.231 0.000 0.760 166 L CB -0.497 41.390 42.059 -0.286 0.000 0.910 166 L HN 0.816 nan 8.230 nan 0.000 0.437 167 G N -0.598 108.072 108.800 -0.216 0.000 2.624 167 G HA2 0.179 4.139 3.960 0.000 0.000 0.217 167 G HA3 0.179 4.139 3.960 0.000 0.000 0.217 167 G C 0.796 175.607 174.900 -0.148 0.000 1.506 167 G CA 0.636 45.633 45.100 -0.171 0.000 1.072 167 G HN 0.241 nan 8.290 nan 0.000 0.568 168 T N -2.305 112.169 114.554 -0.133 0.000 3.058 168 T HA 0.259 4.609 4.350 0.000 0.000 0.278 168 T C 0.095 174.727 174.700 -0.112 0.000 0.974 168 T CA -0.078 61.964 62.100 -0.096 0.000 0.893 168 T CB 0.155 68.989 68.868 -0.057 0.000 1.138 168 T HN 0.377 nan 8.240 nan 0.000 0.529 169 E N 1.906 122.004 120.200 -0.169 0.000 2.467 169 E HA 0.217 4.567 4.350 0.000 0.000 0.264 169 E C 0.865 177.334 176.600 -0.217 0.000 1.020 169 E CA 0.001 56.297 56.400 -0.173 0.000 0.945 169 E CB 0.566 30.148 29.700 -0.196 0.000 0.942 169 E HN 0.069 nan 8.360 nan 0.000 0.449 170 K N 1.353 121.689 120.400 -0.107 0.000 2.450 170 K HA 0.017 4.337 4.320 0.000 0.000 0.206 170 K C -0.090 176.544 176.600 0.057 0.000 1.148 170 K CA 0.063 56.358 56.287 0.013 0.000 1.014 170 K CB 0.471 33.025 32.500 0.090 0.000 0.966 170 K HN 0.671 nan 8.250 nan 0.000 0.566 171 E N 1.714 121.906 120.200 -0.013 0.000 2.383 171 E HA 0.024 4.374 4.350 0.000 0.000 0.264 171 E C 1.095 177.723 176.600 0.047 0.000 1.050 171 E CA -0.053 56.367 56.400 0.033 0.000 0.896 171 E CB 1.374 31.086 29.700 0.020 0.000 0.982 171 E HN -0.320 nan 8.360 nan 0.000 0.424 172 V N 2.107 122.089 119.914 0.112 0.000 2.255 172 V HA -0.241 3.879 4.120 0.000 0.000 0.247 172 V C 1.422 177.605 176.094 0.148 0.000 1.051 172 V CA 2.297 64.671 62.300 0.123 0.000 1.018 172 V CB -0.593 31.242 31.823 0.020 0.000 0.641 172 V HN 0.852 nan 8.190 nan 0.000 0.445 173 E N 0.430 120.754 120.200 0.207 0.000 2.052 173 E HA 0.322 4.672 4.350 0.000 0.000 0.283 173 E C -1.341 175.365 176.600 0.176 0.000 1.071 173 E CA -0.074 56.511 56.400 0.309 0.000 0.851 173 E CB 0.761 30.635 29.700 0.291 0.000 1.066 173 E HN 0.219 nan 8.360 nan 0.000 0.396 174 V N 7.111 127.162 119.914 0.228 0.000 2.445 174 V HA 0.176 4.296 4.120 0.000 0.000 0.283 174 V C -0.227 176.025 176.094 0.264 0.000 1.014 174 V CA -0.899 61.497 62.300 0.160 0.000 0.852 174 V CB 1.032 32.892 31.823 0.061 0.000 1.021 174 V HN 0.708 nan 8.190 nan 0.000 0.435 175 I N 3.982 124.647 120.570 0.158 0.000 2.710 175 I HA 0.546 4.716 4.170 0.000 0.000 0.286 175 I C 1.009 177.244 176.117 0.198 0.000 1.181 175 I CA 1.075 62.467 61.300 0.154 0.000 1.430 175 I CB 0.296 38.319 38.000 0.039 0.000 1.367 175 I HN 0.786 nan 8.210 nan 0.000 0.577 176 G N 3.645 112.600 108.800 0.258 0.000 2.328 176 G HA2 0.549 4.509 3.960 0.000 0.000 0.295 176 G HA3 0.549 4.509 3.960 0.000 0.000 0.295 176 G C -0.734 174.364 174.900 0.331 0.000 1.413 176 G CA -0.129 45.137 45.100 0.277 0.000 0.817 176 G HN 0.879 nan 8.290 nan 0.000 0.546 177 G N -1.438 107.564 108.800 0.337 0.000 3.211 177 G HA2 0.702 4.662 3.960 0.000 0.000 0.167 177 G HA3 0.702 4.662 3.960 0.000 0.000 0.167 177 G C 1.406 176.646 174.900 0.567 0.000 1.212 177 G CA 0.757 46.108 45.100 0.419 0.000 0.928 177 G HN 1.700 nan 8.290 nan 0.000 0.607 178 A N 0.318 123.449 122.820 0.519 0.000 2.076 178 A HA -0.051 4.269 4.320 0.000 0.000 0.220 178 A C 1.904 179.636 177.584 0.247 0.000 1.160 178 A CA 2.280 54.511 52.037 0.322 0.000 0.653 178 A CB -0.797 18.185 19.000 -0.030 0.000 0.801 178 A HN 0.640 nan 8.150 nan 0.000 0.455 179 D N 0.432 120.945 120.400 0.189 0.000 2.116 179 D HA -0.223 4.417 4.640 0.000 0.000 0.193 179 D C 1.429 177.753 176.300 0.040 0.000 0.998 179 D CA 1.657 55.716 54.000 0.098 0.000 0.836 179 D CB -0.330 40.516 40.800 0.077 0.000 0.951 179 D HN 0.503 nan 8.370 nan 0.000 0.449 180 K N -1.025 119.410 120.400 0.058 0.000 2.370 180 K HA 0.114 4.434 4.320 0.000 0.000 0.194 180 K C 0.038 176.428 176.600 -0.349 0.000 1.070 180 K CA 0.090 56.266 56.287 -0.185 0.000 0.998 180 K CB 0.938 33.276 32.500 -0.271 0.000 0.911 180 K HN 0.231 nan 8.250 nan 0.000 0.533 181 Y N -0.346 120.059 120.300 0.175 0.000 2.512 181 Y HA 0.346 4.896 4.550 0.000 0.000 0.348 181 Y C -0.303 175.882 175.900 0.475 0.000 0.990 181 Y CA -1.203 57.054 58.100 0.262 0.000 1.033 181 Y CB 1.598 40.242 38.460 0.307 0.000 1.259 181 Y HN -0.077 nan 8.280 nan 0.000 0.461 182 H N 0.106 119.423 119.070 0.412 0.000 2.495 182 H HA 0.421 4.977 4.556 0.000 0.000 0.348 182 H C -0.668 174.882 175.328 0.370 0.000 1.113 182 H CA -1.709 54.517 56.048 0.297 0.000 1.195 182 H CB 1.814 31.662 29.762 0.143 0.000 1.521 182 H HN 0.596 nan 8.280 nan 0.000 0.509 183 S N 2.146 118.118 115.700 0.453 0.000 2.528 183 S HA 0.524 4.994 4.470 0.000 0.000 0.277 183 S C 0.016 174.745 174.600 0.214 0.000 1.297 183 S CA -0.559 57.862 58.200 0.370 0.000 1.052 183 S CB 0.776 64.224 63.200 0.414 0.000 0.917 183 S HN 0.318 nan 8.310 nan 0.000 0.492 184 V N 3.042 123.086 119.914 0.216 0.000 2.851 184 V HA 0.417 4.537 4.120 0.000 0.000 0.307 184 V C 0.324 176.537 176.094 0.199 0.000 1.129 184 V CA -0.960 61.462 62.300 0.205 0.000 0.932 184 V CB 1.690 33.682 31.823 0.281 0.000 1.024 184 V HN 1.426 nan 8.190 nan 0.000 0.426 185 C N 4.486 123.878 119.300 0.153 0.000 2.633 185 C HA 0.436 4.896 4.460 0.000 0.000 0.345 185 C C 2.058 177.260 174.990 0.353 0.000 1.384 185 C CA 0.076 59.202 59.018 0.181 0.000 2.418 185 C CB 0.142 27.947 27.740 0.108 0.000 2.425 185 C HN 1.094 nan 8.230 nan 0.000 0.705 186 R N -0.151 120.595 120.500 0.410 0.000 2.096 186 R HA -0.137 4.203 4.340 0.000 0.000 0.240 186 R C 2.087 178.563 176.300 0.294 0.000 1.139 186 R CA 2.118 58.414 56.100 0.327 0.000 0.952 186 R CB -0.510 29.979 30.300 0.314 0.000 0.854 186 R HN 0.882 nan 8.270 nan 0.000 0.436 187 L N -0.035 121.328 121.223 0.233 0.000 1.970 187 L HA -0.312 4.028 4.340 0.000 0.000 0.212 187 L C 2.681 179.664 176.870 0.189 0.000 1.071 187 L CA 1.878 56.837 54.840 0.198 0.000 0.751 187 L CB -0.304 41.829 42.059 0.124 0.000 0.889 187 L HN 0.429 nan 8.230 nan 0.000 0.432 188 C N -2.014 117.375 119.300 0.147 0.000 2.440 188 C HA -0.190 4.271 4.460 0.000 0.000 0.278 188 C C 2.584 177.642 174.990 0.114 0.000 1.295 188 C CA 0.151 59.233 59.018 0.106 0.000 1.738 188 C CB -1.008 26.771 27.740 0.066 0.000 1.987 188 C HN 0.570 nan 8.230 nan 0.000 0.492 189 Y N 0.498 120.795 120.300 -0.005 0.000 2.139 189 Y HA -0.265 4.285 4.550 0.000 0.000 0.282 189 Y C 1.887 177.645 175.900 -0.238 0.000 1.179 189 Y CA 1.935 59.931 58.100 -0.173 0.000 1.161 189 Y CB -0.411 37.807 38.460 -0.404 0.000 0.970 189 Y HN 0.380 nan 8.280 nan 0.000 0.511 190 F N -0.553 119.466 119.950 0.116 0.000 2.746 190 F HA 0.073 4.600 4.527 0.000 0.000 0.297 190 F C 1.439 177.230 175.800 -0.014 0.000 1.113 190 F CA -0.388 57.630 58.000 0.031 0.000 1.367 190 F CB -0.028 39.024 39.000 0.087 0.000 1.111 190 F HN -0.289 nan 8.300 nan 0.000 0.590 191 K N 0.000 120.484 120.400 0.140 0.000 2.780 191 K HA 0.000 4.320 4.320 0.000 0.000 0.191 191 K CA 0.000 56.333 56.287 0.076 0.000 0.838 191 K CB 0.000 32.528 32.500 0.047 0.000 1.064 191 K HN 0.000 nan 8.250 nan 0.000 0.543