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 2gm4_1_A DATA FIRST_RESID 1 DATA SEQUENCE MALFGYARVS TSQQSLDIQV RALKDAGVKA NRIFTDKASX XXXDRKGLDL DATA SEQUENCE LRMKVKEGDV ILVKKLDRLG RDTADMIQLI KEFDAQGVSI RFIDDSIDTS DATA SEQUENCE SAMGRMVVTI LSAVAQAERQ RILQRTNEGR QEAMAKGVVF GRKRKIDRDA DATA SEQUENCE VLNMWQQGLG ASHISKTMNI ARSTVYKVIN ESN 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.233 176.300 -0.112 0.000 1.140 1 M CA 0.000 55.260 55.300 -0.067 0.000 0.988 1 M CB 0.000 32.568 32.600 -0.054 0.000 1.302 2 A N 2.750 125.481 122.820 -0.149 0.000 2.901 2 A HA 0.502 4.822 4.320 -0.000 0.000 0.289 2 A C 0.012 177.330 177.584 -0.443 0.000 1.779 2 A CA -0.055 51.833 52.037 -0.248 0.000 1.352 2 A CB -1.526 17.332 19.000 -0.237 0.000 1.008 2 A HN 0.451 nan 8.150 nan 0.000 0.596 3 L N 1.456 122.490 121.223 -0.316 0.000 2.514 3 L HA 0.170 4.510 4.340 -0.000 0.000 0.280 3 L C 0.268 176.893 176.870 -0.408 0.000 1.223 3 L CA 1.139 55.818 54.840 -0.268 0.000 0.864 3 L CB -0.082 41.903 42.059 -0.123 0.000 1.118 3 L HN 0.584 nan 8.230 nan 0.000 0.494 4 F N 0.135 120.085 119.950 -0.001 0.000 2.572 4 F HA 0.798 5.325 4.527 -0.000 0.000 0.342 4 F C 0.734 176.575 175.800 0.070 0.000 1.064 4 F CA -0.619 57.408 58.000 0.045 0.000 1.008 4 F CB 1.894 40.889 39.000 -0.008 0.000 1.303 4 F HN 0.399 nan 8.300 nan 0.000 0.492 5 G N 0.203 109.248 108.800 0.409 0.000 2.701 5 G HA2 0.508 4.468 3.960 -0.000 0.000 0.300 5 G HA3 0.508 4.468 3.960 -0.000 0.000 0.300 5 G C -2.706 172.420 174.900 0.375 0.000 1.410 5 G CA -0.473 44.798 45.100 0.286 0.000 1.014 5 G HN 0.504 nan 8.290 nan 0.000 0.509 6 Y N 1.394 121.776 120.300 0.136 0.000 2.396 6 Y HA 0.743 5.293 4.550 -0.000 0.000 0.332 6 Y C -0.461 175.497 175.900 0.096 0.000 1.034 6 Y CA -0.661 57.522 58.100 0.137 0.000 1.057 6 Y CB 1.841 40.362 38.460 0.103 0.000 1.220 6 Y HN 0.969 nan 8.280 nan 0.000 0.440 7 A N 6.149 128.540 122.820 -0.715 0.000 2.569 7 A HA 0.966 5.286 4.320 -0.000 0.000 0.290 7 A C -1.574 175.605 177.584 -0.676 0.000 1.136 7 A CA -1.010 50.659 52.037 -0.613 0.000 0.710 7 A CB 2.307 21.172 19.000 -0.226 0.000 1.303 7 A HN 0.829 nan 8.150 nan 0.000 0.413 8 R N -0.654 119.635 120.500 -0.352 0.000 2.734 8 R HA 0.726 5.066 4.340 -0.000 0.000 0.271 8 R C -2.332 173.922 176.300 -0.078 0.000 1.021 8 R CA -0.385 55.606 56.100 -0.183 0.000 0.893 8 R CB 1.949 32.182 30.300 -0.112 0.000 1.244 8 R HN 0.898 nan 8.270 nan 0.000 0.464 9 V N 0.647 120.541 119.914 -0.033 0.000 3.159 9 V HA 0.512 4.632 4.120 -0.000 0.000 0.308 9 V C -0.313 175.783 176.094 0.003 0.000 1.190 9 V CA 0.198 62.490 62.300 -0.013 0.000 1.037 9 V CB 2.483 34.298 31.823 -0.014 0.000 1.060 9 V HN 1.042 nan 8.190 nan 0.000 0.437 10 S N -0.168 115.536 115.700 0.006 0.000 2.617 10 S HA 0.184 4.654 4.470 -0.000 0.000 0.278 10 S C 0.427 175.032 174.600 0.009 0.000 1.082 10 S CA 0.253 58.460 58.200 0.011 0.000 1.228 10 S CB 0.437 63.646 63.200 0.015 0.000 1.130 10 S HN 0.748 nan 8.310 nan 0.000 0.621 11 T N 2.548 117.106 114.554 0.007 0.000 2.884 11 T HA 0.466 4.816 4.350 -0.000 0.000 0.277 11 T C 1.465 176.168 174.700 0.005 0.000 0.976 11 T CA 0.006 62.110 62.100 0.006 0.000 0.956 11 T CB 1.284 70.155 68.868 0.006 0.000 1.113 11 T HN 0.290 nan 8.240 nan 0.000 0.554 12 S N -0.556 115.147 115.700 0.005 0.000 2.419 12 S HA -0.131 4.339 4.470 -0.000 0.000 0.233 12 S C 0.992 175.594 174.600 0.003 0.000 1.016 12 S CA 0.570 58.773 58.200 0.004 0.000 0.974 12 S CB -0.528 62.675 63.200 0.005 0.000 0.786 12 S HN 0.690 nan 8.310 nan 0.000 0.492 13 Q N 1.361 121.162 119.800 0.003 0.000 2.452 13 Q HA 0.177 4.517 4.340 -0.000 0.000 0.230 13 Q C -0.917 175.084 176.000 0.000 0.000 1.180 13 Q CA -0.248 55.556 55.803 0.002 0.000 0.914 13 Q CB 0.137 28.876 28.738 0.002 0.000 1.408 13 Q HN 0.395 nan 8.270 nan 0.000 0.520 14 Q N 1.290 121.090 119.800 -0.001 0.000 3.159 14 Q HA 0.012 4.352 4.340 -0.000 0.000 0.280 14 Q C 0.437 176.433 176.000 -0.006 0.000 1.403 14 Q CA -0.026 55.775 55.803 -0.004 0.000 0.957 14 Q CB 0.147 28.883 28.738 -0.003 0.000 1.729 14 Q HN 0.535 nan 8.270 nan 0.000 0.551 15 S N -0.517 115.179 115.700 -0.006 0.000 3.110 15 S HA -0.040 4.430 4.470 -0.000 0.000 0.253 15 S C 1.044 175.637 174.600 -0.012 0.000 1.074 15 S CA -0.059 58.137 58.200 -0.006 0.000 1.201 15 S CB -0.139 63.060 63.200 -0.003 0.000 0.889 15 S HN 0.527 nan 8.310 nan 0.000 0.490 16 L N 1.468 122.682 121.223 -0.015 0.000 2.095 16 L HA 0.045 4.385 4.340 -0.000 0.000 0.204 16 L C 1.451 178.309 176.870 -0.020 0.000 1.080 16 L CA 1.643 56.469 54.840 -0.024 0.000 0.759 16 L CB -0.455 41.590 42.059 -0.024 0.000 0.914 16 L HN 0.188 nan 8.230 nan 0.000 0.439 17 D N -0.132 120.260 120.400 -0.013 0.000 2.133 17 D HA -0.264 4.376 4.640 -0.000 0.000 0.195 17 D C 2.157 178.452 176.300 -0.009 0.000 0.997 17 D CA 2.026 56.020 54.000 -0.010 0.000 0.840 17 D CB -0.289 40.507 40.800 -0.007 0.000 0.947 17 D HN 0.401 nan 8.370 nan 0.000 0.452 18 I N 0.450 121.015 120.570 -0.008 0.000 2.202 18 I HA -0.247 3.923 4.170 -0.000 0.000 0.242 18 I C 2.449 178.562 176.117 -0.006 0.000 1.091 18 I CA 0.868 62.165 61.300 -0.005 0.000 1.368 18 I CB -0.299 37.700 38.000 -0.002 0.000 1.058 18 I HN -0.033 nan 8.210 nan 0.000 0.410 19 Q N 0.569 120.361 119.800 -0.013 0.000 2.014 19 Q HA -0.207 4.133 4.340 -0.000 0.000 0.207 19 Q C 2.571 178.562 176.000 -0.016 0.000 0.993 19 Q CA 1.831 57.623 55.803 -0.020 0.000 0.850 19 Q CB -0.750 27.962 28.738 -0.043 0.000 0.916 19 Q HN 0.405 nan 8.270 nan 0.000 0.417 20 V N 0.938 120.842 119.914 -0.017 0.000 2.287 20 V HA -0.288 3.832 4.120 -0.000 0.000 0.248 20 V C 2.472 178.565 176.094 -0.001 0.000 1.053 20 V CA 1.927 64.223 62.300 -0.007 0.000 1.027 20 V CB -0.584 31.233 31.823 -0.009 0.000 0.646 20 V HN 0.335 nan 8.190 nan 0.000 0.447 21 R N -0.104 120.395 120.500 -0.003 0.000 2.159 21 R HA -0.281 4.059 4.340 -0.000 0.000 0.252 21 R C 2.209 178.510 176.300 0.002 0.000 1.144 21 R CA 2.066 58.166 56.100 -0.000 0.000 0.961 21 R CB -0.533 29.767 30.300 -0.001 0.000 0.877 21 R HN 0.582 nan 8.270 nan 0.000 0.444 22 A N -0.043 122.779 122.820 0.004 0.000 2.081 22 A HA 0.072 4.392 4.320 -0.000 0.000 0.214 22 A C 2.009 179.597 177.584 0.007 0.000 1.158 22 A CA 0.272 52.312 52.037 0.006 0.000 0.724 22 A CB -0.102 18.902 19.000 0.008 0.000 0.826 22 A HN 0.179 nan 8.150 nan 0.000 0.463 23 L N -0.424 120.805 121.223 0.009 0.000 2.127 23 L HA -0.233 4.107 4.340 -0.000 0.000 0.211 23 L C 2.426 179.306 176.870 0.017 0.000 1.089 23 L CA 1.563 56.413 54.840 0.017 0.000 0.757 23 L CB -0.417 41.659 42.059 0.028 0.000 0.899 23 L HN 0.423 nan 8.230 nan 0.000 0.434 24 K N -0.110 120.298 120.400 0.012 0.000 1.991 24 K HA -0.119 4.201 4.320 -0.000 0.000 0.207 24 K C 1.575 178.177 176.600 0.003 0.000 1.045 24 K CA 1.324 57.616 56.287 0.008 0.000 0.937 24 K CB -0.189 32.314 32.500 0.005 0.000 0.720 24 K HN 0.166 nan 8.250 nan 0.000 0.438 25 D N 0.921 121.322 120.400 0.003 0.000 2.354 25 D HA -0.135 4.505 4.640 -0.000 0.000 0.216 25 D C 1.498 177.799 176.300 0.001 0.000 0.970 25 D CA 0.865 54.865 54.000 0.001 0.000 0.905 25 D CB -0.099 40.703 40.800 0.002 0.000 0.903 25 D HN 0.269 nan 8.370 nan 0.000 0.508 26 A N -0.301 122.520 122.820 0.001 0.000 1.874 26 A HA 0.360 4.680 4.320 -0.000 0.000 0.214 26 A C 2.025 179.605 177.584 -0.006 0.000 1.189 26 A CA 1.804 53.840 52.037 -0.001 0.000 0.615 26 A CB 0.044 19.044 19.000 0.000 0.000 0.830 26 A HN 0.332 nan 8.150 nan 0.000 0.443 27 G N -2.792 106.004 108.800 -0.007 0.000 3.942 27 G HA2 0.168 4.128 3.960 -0.000 0.000 0.219 27 G HA3 0.168 4.128 3.960 -0.000 0.000 0.219 27 G C -0.107 174.783 174.900 -0.017 0.000 0.869 27 G CA 0.211 45.302 45.100 -0.014 0.000 0.851 27 G HN 0.628 nan 8.290 nan 0.000 0.560 28 V N 2.091 122.001 119.914 -0.007 0.000 2.509 28 V HA 0.532 4.652 4.120 -0.000 0.000 0.284 28 V C 0.192 176.295 176.094 0.015 0.000 1.047 28 V CA -0.638 61.662 62.300 -0.000 0.000 0.952 28 V CB 1.481 33.321 31.823 0.027 0.000 0.988 28 V HN 0.226 nan 8.190 nan 0.000 0.469 29 K N 2.377 122.785 120.400 0.013 0.000 2.095 29 K HA 0.633 4.953 4.320 -0.000 0.000 0.252 29 K C 1.284 177.903 176.600 0.033 0.000 0.977 29 K CA -0.138 56.158 56.287 0.016 0.000 0.900 29 K CB 1.527 34.029 32.500 0.003 0.000 1.060 29 K HN 0.681 nan 8.250 nan 0.000 0.449 30 A N 1.690 124.519 122.820 0.016 0.000 1.948 30 A HA -0.290 4.030 4.320 -0.000 0.000 0.220 30 A C 1.916 179.493 177.584 -0.012 0.000 1.177 30 A CA 2.343 54.380 52.037 0.001 0.000 0.636 30 A CB -0.857 18.133 19.000 -0.017 0.000 0.815 30 A HN 0.942 nan 8.150 nan 0.000 0.449 31 N N -0.172 118.528 118.700 -0.000 0.000 2.251 31 N HA -0.218 4.522 4.740 -0.000 0.000 0.196 31 N C 0.763 176.307 175.510 0.056 0.000 0.993 31 N CA 1.783 54.839 53.050 0.010 0.000 0.896 31 N CB -0.209 38.288 38.487 0.017 0.000 0.994 31 N HN 0.607 nan 8.380 nan 0.000 0.452 32 R N -0.725 119.847 120.500 0.120 0.000 2.635 32 R HA 0.341 4.681 4.340 -0.000 0.000 0.393 32 R C -0.853 175.695 176.300 0.413 0.000 1.070 32 R CA -0.209 56.104 56.100 0.355 0.000 1.118 32 R CB 0.576 31.122 30.300 0.410 0.000 1.341 32 R HN 0.130 nan 8.270 nan 0.000 0.628 33 I N 1.219 121.877 120.570 0.146 0.000 2.418 33 I HA 0.408 4.578 4.170 -0.000 0.000 0.287 33 I C -0.739 175.404 176.117 0.043 0.000 1.008 33 I CA -0.803 60.617 61.300 0.201 0.000 1.104 33 I CB 1.317 39.379 38.000 0.103 0.000 1.264 33 I HN -0.062 nan 8.210 nan 0.000 0.438 34 F N 3.323 123.363 119.950 0.150 0.000 2.470 34 F HA 0.645 5.172 4.527 -0.000 0.000 0.329 34 F C 0.394 176.296 175.800 0.170 0.000 1.072 34 F CA -0.567 57.541 58.000 0.179 0.000 0.989 34 F CB 2.177 41.309 39.000 0.221 0.000 1.193 34 F HN 0.173 nan 8.300 nan 0.000 0.481 35 T N 1.633 116.359 114.554 0.287 0.000 3.172 35 T HA 0.248 4.598 4.350 -0.000 0.000 0.320 35 T C -1.730 173.064 174.700 0.158 0.000 1.085 35 T CA -0.906 61.272 62.100 0.130 0.000 1.052 35 T CB 1.224 70.106 68.868 0.024 0.000 1.107 35 T HN 0.380 nan 8.240 nan 0.000 0.458 36 D N 3.134 123.628 120.400 0.157 0.000 2.256 36 D HA 0.274 4.914 4.640 -0.000 0.000 0.240 36 D C -0.294 176.042 176.300 0.060 0.000 1.062 36 D CA -0.654 53.423 54.000 0.128 0.000 0.832 36 D CB 2.015 42.924 40.800 0.182 0.000 1.135 36 D HN 0.374 nan 8.370 nan 0.000 0.484 37 K N 1.022 121.448 120.400 0.044 0.000 2.291 37 K HA 0.388 4.708 4.320 -0.000 0.000 0.242 37 K C -0.073 176.545 176.600 0.029 0.000 1.098 37 K CA -0.610 55.692 56.287 0.025 0.000 1.036 37 K CB 1.210 33.719 32.500 0.016 0.000 1.655 37 K HN 0.378 nan 8.250 nan 0.000 0.432 38 A N 2.262 125.102 122.820 0.033 0.000 2.666 38 A HA -0.056 4.264 4.320 -0.000 0.000 0.289 38 A C 0.681 178.280 177.584 0.024 0.000 1.478 38 A CA 0.379 52.436 52.037 0.033 0.000 1.079 38 A CB -0.528 18.493 19.000 0.035 0.000 1.015 38 A HN 0.592 nan 8.150 nan 0.000 0.582 45 R N 1.305 121.829 120.500 0.040 0.000 4.576 45 R HA 0.316 4.656 4.340 -0.000 0.000 0.185 45 R C 0.652 176.985 176.300 0.055 0.000 1.837 45 R CA 0.039 56.175 56.100 0.061 0.000 1.520 45 R CB -0.005 30.326 30.300 0.053 0.000 1.403 45 R HN -0.007 nan 8.270 nan 0.000 0.831 46 K N 1.077 121.516 120.400 0.065 0.000 1.980 46 K HA -0.055 4.265 4.320 -0.000 0.000 0.208 46 K C 2.178 178.831 176.600 0.089 0.000 1.043 46 K CA 1.451 57.774 56.287 0.060 0.000 0.938 46 K CB -0.347 32.187 32.500 0.056 0.000 0.724 46 K HN 0.591 nan 8.250 nan 0.000 0.438 47 G N 1.559 110.446 108.800 0.145 0.000 2.568 47 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.220 47 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.220 47 G C 1.343 176.378 174.900 0.224 0.000 1.104 47 G CA 0.707 45.956 45.100 0.249 0.000 0.738 47 G HN 0.128 nan 8.290 nan 0.000 0.574 48 L N 0.063 121.329 121.223 0.072 0.000 2.084 48 L HA 0.157 4.497 4.340 -0.000 0.000 0.202 48 L C 2.160 178.937 176.870 -0.155 0.000 1.074 48 L CA 1.706 56.444 54.840 -0.170 0.000 0.757 48 L CB -0.406 41.513 42.059 -0.233 0.000 0.918 48 L HN 0.025 nan 8.230 nan 0.000 0.444 49 D N -0.107 120.248 120.400 -0.074 0.000 2.149 49 D HA -0.254 4.386 4.640 -0.000 0.000 0.194 49 D C 2.192 178.449 176.300 -0.072 0.000 1.001 49 D CA 1.741 55.705 54.000 -0.061 0.000 0.849 49 D CB -0.117 40.669 40.800 -0.025 0.000 0.939 49 D HN 0.286 nan 8.370 nan 0.000 0.449 50 L N 0.380 121.579 121.223 -0.040 0.000 2.109 50 L HA -0.096 4.244 4.340 -0.000 0.000 0.207 50 L C 2.233 178.974 176.870 -0.214 0.000 1.086 50 L CA 0.834 55.660 54.840 -0.023 0.000 0.760 50 L CB -0.395 41.746 42.059 0.137 0.000 0.910 50 L HN -0.008 nan 8.230 nan 0.000 0.437 51 L N -0.448 120.491 121.223 -0.472 0.000 2.017 51 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 51 L C 2.660 179.175 176.870 -0.592 0.000 1.073 51 L CA 1.679 55.916 54.840 -1.005 0.000 0.745 51 L CB -0.592 40.788 42.059 -1.131 0.000 0.894 51 L HN 0.192 nan 8.230 nan 0.000 0.432 52 R N -1.231 119.089 120.500 -0.300 0.000 2.154 52 R HA -0.180 4.160 4.340 -0.000 0.000 0.248 52 R C 1.930 178.138 176.300 -0.154 0.000 1.155 52 R CA 2.249 58.285 56.100 -0.105 0.000 0.979 52 R CB -0.172 30.125 30.300 -0.005 0.000 0.869 52 R HN 0.446 nan 8.270 nan 0.000 0.452 53 M N -1.459 118.035 119.600 -0.176 0.000 2.414 53 M HA 0.063 4.543 4.480 -0.000 0.000 0.251 53 M C 1.755 177.967 176.300 -0.147 0.000 1.116 53 M CA 0.331 55.557 55.300 -0.124 0.000 1.056 53 M CB 0.547 33.106 32.600 -0.069 0.000 1.388 53 M HN -0.065 nan 8.290 nan 0.000 0.487 54 K N 1.303 121.552 120.400 -0.251 0.000 2.243 54 K HA 0.041 4.361 4.320 -0.000 0.000 0.201 54 K C 0.574 177.026 176.600 -0.246 0.000 1.051 54 K CA 0.387 56.537 56.287 -0.229 0.000 0.970 54 K CB 0.372 32.703 32.500 -0.281 0.000 0.755 54 K HN 0.276 nan 8.250 nan 0.000 0.465 55 V N 0.051 119.733 119.914 -0.387 0.000 2.881 55 V HA 0.265 4.385 4.120 -0.000 0.000 0.303 55 V C -0.337 175.692 176.094 -0.108 0.000 1.070 55 V CA -0.464 61.688 62.300 -0.246 0.000 1.074 55 V CB 1.123 32.700 31.823 -0.410 0.000 1.012 55 V HN 0.094 nan 8.190 nan 0.000 0.482 56 K N 1.056 121.444 120.400 -0.021 0.000 2.283 56 K HA 0.447 4.767 4.320 -0.000 0.000 0.257 56 K C -0.629 175.956 176.600 -0.025 0.000 1.066 56 K CA -1.015 55.258 56.287 -0.023 0.000 0.891 56 K CB 1.468 33.972 32.500 0.006 0.000 1.438 56 K HN 0.807 nan 8.250 nan 0.000 0.464 57 E N 0.443 120.632 120.200 -0.020 0.000 2.568 57 E HA -0.065 4.285 4.350 -0.000 0.000 0.262 57 E C 0.345 176.935 176.600 -0.017 0.000 0.961 57 E CA 1.313 57.701 56.400 -0.019 0.000 0.945 57 E CB 0.152 29.845 29.700 -0.012 0.000 0.924 57 E HN 0.796 nan 8.360 nan 0.000 0.467 58 G N 3.662 112.449 108.800 -0.021 0.000 2.305 58 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.287 58 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.287 58 G C -0.206 174.679 174.900 -0.025 0.000 1.036 58 G CA 0.416 45.503 45.100 -0.021 0.000 0.887 58 G HN 0.519 nan 8.290 nan 0.000 0.505 59 D N -1.357 119.031 120.400 -0.021 0.000 2.388 59 D HA 0.713 5.353 4.640 -0.000 0.000 0.254 59 D C 0.269 176.557 176.300 -0.021 0.000 1.111 59 D CA -0.298 53.699 54.000 -0.005 0.000 0.993 59 D CB 1.913 42.780 40.800 0.112 0.000 1.118 59 D HN 0.127 nan 8.370 nan 0.000 0.502 60 V N 1.517 121.422 119.914 -0.016 0.000 2.733 60 V HA 0.347 4.467 4.120 -0.000 0.000 0.306 60 V C -0.157 175.959 176.094 0.036 0.000 1.084 60 V CA -0.719 61.574 62.300 -0.013 0.000 0.905 60 V CB 1.933 33.735 31.823 -0.034 0.000 1.010 60 V HN 0.351 nan 8.190 nan 0.000 0.424 61 I N 3.978 124.570 120.570 0.037 0.000 3.205 61 I HA 0.646 4.816 4.170 -0.000 0.000 0.310 61 I C -1.146 174.980 176.117 0.015 0.000 1.089 61 I CA -1.030 60.318 61.300 0.079 0.000 1.023 61 I CB 1.852 39.889 38.000 0.063 0.000 1.269 61 I HN 0.298 nan 8.210 nan 0.000 0.512 62 L N 1.788 123.027 121.223 0.026 0.000 2.588 62 L HA 0.453 4.793 4.340 -0.000 0.000 0.263 62 L C -0.732 176.119 176.870 -0.031 0.000 0.935 62 L CA -0.330 54.485 54.840 -0.042 0.000 0.891 62 L CB 1.791 43.846 42.059 -0.007 0.000 1.318 62 L HN 0.207 nan 8.230 nan 0.000 0.409 63 V N 3.937 123.750 119.914 -0.168 0.000 2.656 63 V HA 0.416 4.536 4.120 -0.000 0.000 0.307 63 V C 1.182 177.243 176.094 -0.055 0.000 1.051 63 V CA -0.829 61.416 62.300 -0.091 0.000 0.893 63 V CB 2.019 33.793 31.823 -0.082 0.000 0.999 63 V HN 0.792 nan 8.190 nan 0.000 0.426 64 K N 3.730 124.144 120.400 0.023 0.000 1.988 64 K HA -0.159 4.161 4.320 -0.000 0.000 0.221 64 K C 0.646 177.318 176.600 0.121 0.000 1.053 64 K CA 1.895 58.212 56.287 0.050 0.000 0.959 64 K CB 0.103 32.625 32.500 0.037 0.000 0.728 64 K HN 0.784 nan 8.250 nan 0.000 0.447 65 K N -1.238 119.281 120.400 0.197 0.000 2.372 65 K HA 0.189 4.509 4.320 -0.000 0.000 0.251 65 K C 1.170 178.048 176.600 0.463 0.000 1.055 65 K CA -0.756 55.700 56.287 0.282 0.000 0.879 65 K CB 0.593 33.176 32.500 0.139 0.000 1.384 65 K HN -0.019 nan 8.250 nan 0.000 0.465 66 L N 1.046 122.390 121.223 0.201 0.000 2.079 66 L HA -0.249 4.091 4.340 -0.000 0.000 0.210 66 L C 1.671 178.492 176.870 -0.083 0.000 1.081 66 L CA 2.444 57.147 54.840 -0.228 0.000 0.752 66 L CB -0.540 41.318 42.059 -0.335 0.000 0.896 66 L HN 0.866 nan 8.230 nan 0.000 0.433 67 D N -1.905 118.506 120.400 0.018 0.000 2.224 67 D HA -0.196 4.444 4.640 -0.000 0.000 0.205 67 D C 2.093 178.451 176.300 0.096 0.000 0.965 67 D CA 0.509 54.529 54.000 0.033 0.000 0.852 67 D CB -0.152 40.663 40.800 0.025 0.000 0.947 67 D HN 0.024 nan 8.370 nan 0.000 0.494 68 R N -0.218 120.380 120.500 0.162 0.000 2.189 68 R HA 0.092 4.432 4.340 -0.000 0.000 0.218 68 R C 1.777 178.234 176.300 0.263 0.000 1.074 68 R CA 0.143 56.337 56.100 0.157 0.000 0.991 68 R CB -0.645 29.719 30.300 0.108 0.000 0.883 68 R HN 0.313 nan 8.270 nan 0.000 0.457 69 L N -0.635 120.812 121.223 0.372 0.000 1.982 69 L HA 0.168 4.508 4.340 -0.000 0.000 0.206 69 L C 0.721 177.736 176.870 0.242 0.000 1.078 69 L CA 1.907 56.990 54.840 0.404 0.000 0.749 69 L CB -1.040 41.288 42.059 0.449 0.000 0.894 69 L HN 0.109 nan 8.230 nan 0.000 0.436 70 G N -2.087 106.793 108.800 0.133 0.000 2.571 70 G HA2 0.441 4.401 3.960 -0.000 0.000 0.304 70 G HA3 0.441 4.401 3.960 -0.000 0.000 0.304 70 G C -0.150 174.770 174.900 0.033 0.000 1.314 70 G CA -0.326 44.809 45.100 0.058 0.000 0.975 70 G HN 0.152 nan 8.290 nan 0.000 0.485 71 R N 0.066 120.580 120.500 0.024 0.000 2.080 71 R HA 0.057 4.397 4.340 -0.000 0.000 0.222 71 R C 0.200 176.495 176.300 -0.008 0.000 1.107 71 R CA 0.737 56.843 56.100 0.011 0.000 0.980 71 R CB 0.179 30.488 30.300 0.015 0.000 0.879 71 R HN 0.462 nan 8.270 nan 0.000 0.439 72 D N -0.462 119.930 120.400 -0.012 0.000 2.373 72 D HA 0.095 4.735 4.640 -0.000 0.000 0.227 72 D C 0.076 176.358 176.300 -0.030 0.000 1.091 72 D CA -0.011 53.977 54.000 -0.020 0.000 0.840 72 D CB 1.613 42.402 40.800 -0.017 0.000 1.060 72 D HN 0.071 nan 8.370 nan 0.000 0.502 73 T N 2.710 117.244 114.554 -0.035 0.000 2.680 73 T HA -0.243 4.107 4.350 -0.000 0.000 0.268 73 T C 1.842 176.517 174.700 -0.042 0.000 1.033 73 T CA 1.934 64.008 62.100 -0.044 0.000 1.152 73 T CB -0.137 68.706 68.868 -0.043 0.000 0.859 73 T HN 0.609 nan 8.240 nan 0.000 0.452 74 A N 2.386 125.185 122.820 -0.035 0.000 1.884 74 A HA -0.254 4.066 4.320 -0.000 0.000 0.219 74 A C 1.994 179.553 177.584 -0.042 0.000 1.197 74 A CA 2.493 54.509 52.037 -0.034 0.000 0.637 74 A CB -0.802 18.181 19.000 -0.028 0.000 0.827 74 A HN 0.769 nan 8.150 nan 0.000 0.450 75 D N -2.671 117.701 120.400 -0.046 0.000 2.367 75 D HA 0.033 4.673 4.640 -0.000 0.000 0.207 75 D C 1.578 177.829 176.300 -0.081 0.000 1.034 75 D CA 0.339 54.302 54.000 -0.062 0.000 0.861 75 D CB -0.262 40.502 40.800 -0.060 0.000 0.943 75 D HN 0.164 nan 8.370 nan 0.000 0.515 76 M N 0.972 120.532 119.600 -0.067 0.000 2.143 76 M HA -0.143 4.337 4.480 -0.000 0.000 0.258 76 M C 1.326 177.578 176.300 -0.079 0.000 1.071 76 M CA 1.213 56.471 55.300 -0.070 0.000 1.088 76 M CB -0.250 32.311 32.600 -0.065 0.000 1.360 76 M HN 0.161 nan 8.290 nan 0.000 0.404 77 I N -0.955 119.574 120.570 -0.068 0.000 2.193 77 I HA -0.209 3.960 4.170 -0.000 0.000 0.240 77 I C 2.269 178.341 176.117 -0.075 0.000 1.084 77 I CA 1.039 62.305 61.300 -0.057 0.000 1.365 77 I CB -2.000 35.975 38.000 -0.041 0.000 1.064 77 I HN 0.220 nan 8.210 nan 0.000 0.410 78 Q N 1.358 121.109 119.800 -0.082 0.000 2.096 78 Q HA -0.194 4.146 4.340 -0.000 0.000 0.208 78 Q C 2.272 178.184 176.000 -0.147 0.000 0.993 78 Q CA 1.914 57.663 55.803 -0.089 0.000 0.862 78 Q CB -0.576 28.113 28.738 -0.082 0.000 0.915 78 Q HN 0.536 nan 8.270 nan 0.000 0.416 79 L N -0.648 120.429 121.223 -0.244 0.000 1.956 79 L HA -0.242 4.098 4.340 -0.000 0.000 0.216 79 L C 2.354 178.932 176.870 -0.488 0.000 1.073 79 L CA 1.613 56.139 54.840 -0.522 0.000 0.762 79 L CB -0.749 40.932 42.059 -0.630 0.000 0.889 79 L HN 0.257 nan 8.230 nan 0.000 0.433 80 I N -0.202 120.221 120.570 -0.245 0.000 2.145 80 I HA -0.387 3.783 4.170 -0.000 0.000 0.244 80 I C 2.768 178.920 176.117 0.058 0.000 1.075 80 I CA 1.729 63.024 61.300 -0.009 0.000 1.332 80 I CB -0.436 37.586 38.000 0.036 0.000 1.033 80 I HN 0.291 nan 8.210 nan 0.000 0.410 81 K N 1.267 121.670 120.400 0.005 0.000 1.991 81 K HA -0.246 4.074 4.320 -0.000 0.000 0.212 81 K C 2.029 178.663 176.600 0.056 0.000 1.049 81 K CA 2.002 58.304 56.287 0.025 0.000 0.932 81 K CB -0.143 32.356 32.500 -0.001 0.000 0.717 81 K HN 0.277 nan 8.250 nan 0.000 0.441 82 E N -0.484 119.738 120.200 0.037 0.000 2.171 82 E HA -0.195 4.155 4.350 -0.000 0.000 0.197 82 E C 1.903 178.643 176.600 0.233 0.000 0.997 82 E CA 1.397 57.849 56.400 0.087 0.000 0.810 82 E CB -0.141 29.584 29.700 0.041 0.000 0.738 82 E HN 0.385 nan 8.360 nan 0.000 0.467 83 F N 0.727 120.663 119.950 -0.023 0.000 2.128 83 F HA -0.160 4.367 4.527 -0.000 0.000 0.295 83 F C 2.483 178.277 175.800 -0.009 0.000 1.100 83 F CA 0.471 58.457 58.000 -0.023 0.000 1.260 83 F CB 0.131 39.120 39.000 -0.019 0.000 1.009 83 F HN 0.051 nan 8.300 nan 0.000 0.476 84 D N 0.684 121.200 120.400 0.193 0.000 2.219 84 D HA -0.152 4.488 4.640 -0.000 0.000 0.205 84 D C 2.147 178.485 176.300 0.063 0.000 0.970 84 D CA 1.002 55.062 54.000 0.100 0.000 0.851 84 D CB 0.139 40.990 40.800 0.084 0.000 0.943 84 D HN 0.263 nan 8.370 nan 0.000 0.488 85 A N 0.708 123.570 122.820 0.070 0.000 1.933 85 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 85 A C 2.194 179.795 177.584 0.028 0.000 1.175 85 A CA 1.235 53.298 52.037 0.044 0.000 0.628 85 A CB -0.460 18.567 19.000 0.045 0.000 0.814 85 A HN 0.311 nan 8.150 nan 0.000 0.444 86 Q N -2.235 117.581 119.800 0.026 0.000 2.187 86 Q HA 0.169 4.509 4.340 -0.000 0.000 0.199 86 Q C 1.129 177.117 176.000 -0.021 0.000 0.957 86 Q CA 0.733 56.530 55.803 -0.009 0.000 0.857 86 Q CB 0.092 28.805 28.738 -0.042 0.000 0.929 86 Q HN 0.953 nan 8.270 nan 0.000 0.453 87 G N 1.060 109.851 108.800 -0.016 0.000 2.141 87 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.164 87 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.164 87 G C -0.046 174.830 174.900 -0.040 0.000 1.009 87 G CA 0.102 45.192 45.100 -0.017 0.000 0.677 87 G HN 0.301 nan 8.290 nan 0.000 0.508 88 V N -1.561 118.305 119.914 -0.080 0.000 2.483 88 V HA 0.927 5.047 4.120 -0.000 0.000 0.295 88 V C 0.198 176.250 176.094 -0.070 0.000 1.035 88 V CA -0.178 62.038 62.300 -0.140 0.000 0.896 88 V CB 1.843 33.448 31.823 -0.362 0.000 0.986 88 V HN 1.229 nan 8.190 nan 0.000 0.447 89 S N 4.857 120.535 115.700 -0.037 0.000 2.473 89 S HA 0.825 5.295 4.470 -0.000 0.000 0.307 89 S C -0.780 173.832 174.600 0.019 0.000 1.094 89 S CA -0.699 57.515 58.200 0.024 0.000 1.070 89 S CB 0.898 64.112 63.200 0.022 0.000 1.019 89 S HN 0.780 nan 8.310 nan 0.000 0.480 90 I N 3.580 124.188 120.570 0.063 0.000 2.378 90 I HA 0.623 4.793 4.170 -0.000 0.000 0.291 90 I C -0.012 176.006 176.117 -0.164 0.000 0.992 90 I CA -0.774 60.505 61.300 -0.035 0.000 1.154 90 I CB 1.591 39.595 38.000 0.007 0.000 1.315 90 I HN 0.667 nan 8.210 nan 0.000 0.448 91 R N 4.728 125.073 120.500 -0.258 0.000 2.598 91 R HA 0.608 4.948 4.340 -0.000 0.000 0.279 91 R C -1.590 174.393 176.300 -0.528 0.000 0.984 91 R CA -0.267 55.698 56.100 -0.224 0.000 0.999 91 R CB 0.802 31.055 30.300 -0.079 0.000 1.114 91 R HN 0.472 nan 8.270 nan 0.000 0.493 92 F N 5.221 125.205 119.950 0.056 0.000 2.318 92 F HA 0.335 4.862 4.527 -0.000 0.000 0.356 92 F C 0.856 176.680 175.800 0.040 0.000 1.109 92 F CA -0.590 57.441 58.000 0.051 0.000 1.234 92 F CB 0.395 39.422 39.000 0.045 0.000 1.545 92 F HN 0.544 nan 8.300 nan 0.000 0.534 93 I N 0.798 121.398 120.570 0.050 0.000 2.229 93 I HA -0.381 3.789 4.170 -0.000 0.000 0.250 93 I C 1.942 178.102 176.117 0.072 0.000 1.096 93 I CA 1.749 63.077 61.300 0.047 0.000 1.358 93 I CB -0.115 37.897 38.000 0.021 0.000 1.047 93 I HN 0.463 nan 8.210 nan 0.000 0.422 94 D N -0.141 120.319 120.400 0.100 0.000 2.194 94 D HA -0.106 4.534 4.640 -0.000 0.000 0.204 94 D C 1.574 177.927 176.300 0.089 0.000 0.964 94 D CA 1.090 55.141 54.000 0.085 0.000 0.846 94 D CB -0.094 40.757 40.800 0.085 0.000 0.962 94 D HN 0.463 nan 8.370 nan 0.000 0.490 95 D N 0.228 120.707 120.400 0.132 0.000 2.277 95 D HA -0.060 4.580 4.640 -0.000 0.000 0.209 95 D C 0.572 176.935 176.300 0.106 0.000 0.970 95 D CA 0.758 54.826 54.000 0.113 0.000 0.874 95 D CB 0.453 41.331 40.800 0.130 0.000 0.982 95 D HN 0.059 nan 8.370 nan 0.000 0.504 96 S N 0.087 115.863 115.700 0.126 0.000 3.884 96 S HA -0.186 4.284 4.470 -0.000 0.000 0.374 96 S C -0.214 174.448 174.600 0.104 0.000 0.971 96 S CA 0.148 58.405 58.200 0.095 0.000 1.152 96 S CB -2.727 60.510 63.200 0.061 0.000 0.877 96 S HN 0.277 nan 8.310 nan 0.000 0.491 97 I N -0.629 120.037 120.570 0.160 0.000 2.608 97 I HA 0.673 4.843 4.170 -0.000 0.000 0.295 97 I C -0.318 175.908 176.117 0.183 0.000 1.049 97 I CA -0.803 60.590 61.300 0.156 0.000 1.063 97 I CB 1.523 39.611 38.000 0.147 0.000 1.248 97 I HN 0.100 nan 8.210 nan 0.000 0.424 98 D N 3.656 124.131 120.400 0.126 0.000 2.373 98 D HA 0.186 4.826 4.640 -0.000 0.000 0.227 98 D C 0.857 177.229 176.300 0.120 0.000 1.091 98 D CA -0.092 53.972 54.000 0.105 0.000 0.840 98 D CB 1.900 42.739 40.800 0.065 0.000 1.060 98 D HN 0.636 nan 8.370 nan 0.000 0.502 99 T N 0.683 115.330 114.554 0.154 0.000 2.837 99 T HA -0.221 4.129 4.350 -0.000 0.000 0.266 99 T C 1.942 176.701 174.700 0.098 0.000 1.077 99 T CA 1.864 64.053 62.100 0.148 0.000 1.133 99 T CB 0.078 69.048 68.868 0.171 0.000 0.830 99 T HN 0.465 nan 8.240 nan 0.000 0.512 100 S N 1.223 116.967 115.700 0.074 0.000 2.377 100 S HA -0.001 4.469 4.470 -0.000 0.000 0.223 100 S C 1.615 176.240 174.600 0.043 0.000 1.030 100 S CA 0.401 58.631 58.200 0.051 0.000 0.970 100 S CB -0.376 62.846 63.200 0.035 0.000 0.830 100 S HN 0.611 nan 8.310 nan 0.000 0.473 101 S N 2.292 118.018 115.700 0.043 0.000 2.587 101 S HA 0.689 5.159 4.470 -0.000 0.000 0.252 101 S C 1.391 176.012 174.600 0.035 0.000 1.282 101 S CA -0.284 57.937 58.200 0.034 0.000 0.977 101 S CB -0.233 62.987 63.200 0.032 0.000 1.015 101 S HN 0.630 nan 8.310 nan 0.000 0.557 102 A N 0.004 122.841 122.820 0.029 0.000 1.972 102 A HA 0.187 4.507 4.320 -0.000 0.000 0.219 102 A C 2.254 179.855 177.584 0.028 0.000 1.467 102 A CA 0.691 52.744 52.037 0.027 0.000 0.631 102 A CB -1.089 17.923 19.000 0.020 0.000 1.143 102 A HN 0.663 nan 8.150 nan 0.000 0.502 103 M N 0.264 119.878 119.600 0.023 0.000 2.168 103 M HA -0.273 4.207 4.480 -0.000 0.000 0.248 103 M C 2.010 178.327 176.300 0.029 0.000 1.086 103 M CA 1.839 57.152 55.300 0.022 0.000 1.070 103 M CB -2.043 30.569 32.600 0.020 0.000 1.332 103 M HN 0.580 nan 8.290 nan 0.000 0.399 104 G N 0.805 109.629 108.800 0.040 0.000 2.666 104 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.215 104 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.215 104 G C 1.434 176.369 174.900 0.058 0.000 1.294 104 G CA 1.522 46.656 45.100 0.057 0.000 0.811 104 G HN 0.560 nan 8.290 nan 0.000 0.594 105 R N -0.127 120.411 120.500 0.063 0.000 2.096 105 R HA -0.017 4.323 4.340 -0.000 0.000 0.240 105 R C 2.543 178.860 176.300 0.027 0.000 1.139 105 R CA 1.710 57.846 56.100 0.060 0.000 0.952 105 R CB -0.965 29.373 30.300 0.063 0.000 0.854 105 R HN 0.357 nan 8.270 nan 0.000 0.436 106 M N 1.325 120.938 119.600 0.022 0.000 2.308 106 M HA -0.215 4.265 4.480 -0.000 0.000 0.257 106 M C 1.855 178.155 176.300 0.000 0.000 1.070 106 M CA 2.192 57.498 55.300 0.009 0.000 1.080 106 M CB -0.320 32.287 32.600 0.011 0.000 1.274 106 M HN 0.178 nan 8.290 nan 0.000 0.434 107 V N 0.072 119.989 119.914 0.006 0.000 3.305 107 V HA -0.150 3.970 4.120 -0.000 0.000 0.269 107 V C 2.364 178.445 176.094 -0.022 0.000 1.157 107 V CA 0.686 62.983 62.300 -0.004 0.000 1.157 107 V CB -0.471 31.355 31.823 0.006 0.000 0.772 107 V HN 0.378 nan 8.190 nan 0.000 0.498 108 V N 1.041 120.942 119.914 -0.020 0.000 2.231 108 V HA -0.237 3.883 4.120 -0.000 0.000 0.240 108 V C 2.856 178.886 176.094 -0.107 0.000 1.039 108 V CA 2.603 64.852 62.300 -0.085 0.000 0.998 108 V CB -1.239 30.555 31.823 -0.048 0.000 0.639 108 V HN 0.774 nan 8.190 nan 0.000 0.451 109 T N -0.996 113.518 114.554 -0.067 0.000 2.778 109 T HA -0.241 4.109 4.350 -0.000 0.000 0.269 109 T C 1.788 176.456 174.700 -0.054 0.000 1.050 109 T CA 1.948 64.012 62.100 -0.061 0.000 1.137 109 T CB -0.663 68.184 68.868 -0.035 0.000 0.860 109 T HN 0.350 nan 8.240 nan 0.000 0.468 110 I N 1.093 121.637 120.570 -0.043 0.000 2.076 110 I HA -0.157 4.013 4.170 -0.000 0.000 0.237 110 I C 2.630 178.718 176.117 -0.048 0.000 1.059 110 I CA 1.688 62.966 61.300 -0.037 0.000 1.317 110 I CB -0.421 37.564 38.000 -0.026 0.000 1.037 110 I HN 0.239 nan 8.210 nan 0.000 0.398 111 L N 0.114 121.299 121.223 -0.062 0.000 2.127 111 L HA -0.217 4.123 4.340 -0.000 0.000 0.211 111 L C 2.638 179.458 176.870 -0.082 0.000 1.089 111 L CA 1.220 56.017 54.840 -0.070 0.000 0.757 111 L CB -0.691 41.316 42.059 -0.087 0.000 0.899 111 L HN 0.244 nan 8.230 nan 0.000 0.434 112 S N 0.366 116.004 115.700 -0.103 0.000 2.348 112 S HA -0.163 4.307 4.470 -0.000 0.000 0.221 112 S C 2.266 176.828 174.600 -0.064 0.000 1.033 112 S CA 1.148 59.288 58.200 -0.099 0.000 1.010 112 S CB -0.528 62.603 63.200 -0.114 0.000 0.891 112 S HN 0.482 nan 8.310 nan 0.000 0.442 113 A N 1.256 124.044 122.820 -0.054 0.000 2.019 113 A HA -0.016 4.304 4.320 -0.000 0.000 0.219 113 A C 2.211 179.775 177.584 -0.033 0.000 1.164 113 A CA 1.408 53.422 52.037 -0.039 0.000 0.644 113 A CB -0.803 18.178 19.000 -0.033 0.000 0.805 113 A HN 0.379 nan 8.150 nan 0.000 0.449 114 V N -1.118 118.775 119.914 -0.035 0.000 3.041 114 V HA -0.014 4.106 4.120 -0.000 0.000 0.260 114 V C 2.529 178.607 176.094 -0.027 0.000 1.105 114 V CA 1.438 63.721 62.300 -0.028 0.000 1.125 114 V CB -0.773 31.034 31.823 -0.026 0.000 0.730 114 V HN 0.569 nan 8.190 nan 0.000 0.479 115 A N -0.854 121.946 122.820 -0.035 0.000 2.063 115 A HA -0.000 4.320 4.320 -0.000 0.000 0.211 115 A C 2.159 179.727 177.584 -0.026 0.000 1.177 115 A CA 0.733 52.751 52.037 -0.032 0.000 0.759 115 A CB -0.094 18.881 19.000 -0.042 0.000 0.857 115 A HN 0.467 nan 8.150 nan 0.000 0.468 116 Q N -0.299 119.484 119.800 -0.029 0.000 2.137 116 Q HA -0.011 4.329 4.340 -0.000 0.000 0.198 116 Q C 2.078 178.068 176.000 -0.018 0.000 0.960 116 Q CA 1.024 56.813 55.803 -0.023 0.000 0.847 116 Q CB -0.247 28.475 28.738 -0.025 0.000 0.915 116 Q HN 0.590 nan 8.270 nan 0.000 0.448 117 A N 0.489 123.298 122.820 -0.018 0.000 2.084 117 A HA -0.258 4.062 4.320 -0.000 0.000 0.221 117 A C 1.716 179.293 177.584 -0.012 0.000 1.161 117 A CA 1.827 53.855 52.037 -0.015 0.000 0.653 117 A CB -0.410 18.581 19.000 -0.015 0.000 0.802 117 A HN 0.476 nan 8.150 nan 0.000 0.457 118 E N -0.329 119.864 120.200 -0.013 0.000 2.060 118 E HA -0.072 4.278 4.350 -0.000 0.000 0.189 118 E C 2.245 178.840 176.600 -0.008 0.000 0.974 118 E CA 1.018 57.412 56.400 -0.010 0.000 0.808 118 E CB -0.055 29.639 29.700 -0.010 0.000 0.768 118 E HN 0.634 nan 8.360 nan 0.000 0.453 119 R N 0.075 120.570 120.500 -0.009 0.000 2.066 119 R HA -0.092 4.248 4.340 -0.000 0.000 0.232 119 R C 2.558 178.854 176.300 -0.007 0.000 1.131 119 R CA 1.517 57.613 56.100 -0.007 0.000 0.955 119 R CB -0.327 29.968 30.300 -0.008 0.000 0.851 119 R HN 0.218 nan 8.270 nan 0.000 0.432 120 Q N 0.240 120.035 119.800 -0.009 0.000 2.096 120 Q HA -0.167 4.173 4.340 -0.000 0.000 0.204 120 Q C 2.327 178.323 176.000 -0.007 0.000 0.982 120 Q CA 1.298 57.096 55.803 -0.008 0.000 0.850 120 Q CB -0.085 28.647 28.738 -0.010 0.000 0.901 120 Q HN 0.215 nan 8.270 nan 0.000 0.422 121 R N 0.960 121.456 120.500 -0.006 0.000 2.066 121 R HA -0.127 4.213 4.340 -0.000 0.000 0.232 121 R C 2.053 178.351 176.300 -0.004 0.000 1.131 121 R CA 1.155 57.252 56.100 -0.005 0.000 0.955 121 R CB -0.496 29.800 30.300 -0.005 0.000 0.851 121 R HN 0.302 nan 8.270 nan 0.000 0.432 122 I N 1.270 121.838 120.570 -0.003 0.000 2.113 122 I HA -0.352 3.818 4.170 -0.000 0.000 0.242 122 I C 2.242 178.359 176.117 -0.001 0.000 1.064 122 I CA 1.289 62.588 61.300 -0.002 0.000 1.320 122 I CB -0.212 37.787 38.000 -0.001 0.000 1.028 122 I HN 0.165 nan 8.210 nan 0.000 0.406 123 L N -0.008 121.214 121.223 -0.002 0.000 2.131 123 L HA -0.241 4.099 4.340 -0.000 0.000 0.210 123 L C 2.512 179.381 176.870 -0.002 0.000 1.092 123 L CA 1.645 56.484 54.840 -0.001 0.000 0.759 123 L CB -0.751 41.306 42.059 -0.002 0.000 0.903 123 L HN 0.301 nan 8.230 nan 0.000 0.435 124 Q N -0.570 119.229 119.800 -0.003 0.000 2.079 124 Q HA -0.214 4.126 4.340 -0.000 0.000 0.200 124 Q C 2.414 178.414 176.000 -0.001 0.000 0.974 124 Q CA 1.339 57.141 55.803 -0.003 0.000 0.840 124 Q CB 0.070 28.806 28.738 -0.004 0.000 0.898 124 Q HN 0.385 nan 8.270 nan 0.000 0.430 125 R N -0.678 119.821 120.500 -0.000 0.000 2.115 125 R HA -0.057 4.283 4.340 -0.000 0.000 0.226 125 R C 2.081 178.383 176.300 0.003 0.000 1.100 125 R CA 1.558 57.659 56.100 0.001 0.000 0.980 125 R CB 0.066 30.367 30.300 0.001 0.000 0.875 125 R HN 0.249 nan 8.270 nan 0.000 0.445 126 T N 0.660 115.216 114.554 0.003 0.000 2.708 126 T HA -0.088 4.262 4.350 -0.000 0.000 0.266 126 T C 1.323 176.027 174.700 0.007 0.000 1.037 126 T CA 1.665 63.768 62.100 0.006 0.000 1.146 126 T CB -0.276 68.595 68.868 0.005 0.000 0.865 126 T HN 0.319 nan 8.240 nan 0.000 0.435 127 N N 0.836 119.538 118.700 0.004 0.000 2.171 127 N HA -0.008 4.732 4.740 -0.000 0.000 0.184 127 N C 1.884 177.396 175.510 0.003 0.000 1.021 127 N CA 0.780 53.831 53.050 0.002 0.000 0.854 127 N CB -0.184 38.302 38.487 -0.002 0.000 0.994 127 N HN 0.482 nan 8.380 nan 0.000 0.426 128 E N -0.393 119.809 120.200 0.003 0.000 2.160 128 E HA -0.103 4.247 4.350 -0.000 0.000 0.195 128 E C 1.693 178.297 176.600 0.008 0.000 0.991 128 E CA 1.052 57.454 56.400 0.004 0.000 0.810 128 E CB -0.199 29.503 29.700 0.003 0.000 0.742 128 E HN 0.456 nan 8.360 nan 0.000 0.466 129 G N 0.102 108.908 108.800 0.010 0.000 2.712 129 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.212 129 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.212 129 G C 1.421 176.333 174.900 0.020 0.000 1.142 129 G CA -0.150 44.958 45.100 0.013 0.000 0.789 129 G HN 0.054 nan 8.290 nan 0.000 0.535 130 R N -0.389 120.123 120.500 0.021 0.000 2.189 130 R HA 0.097 4.437 4.340 -0.000 0.000 0.203 130 R C 2.225 178.545 176.300 0.033 0.000 1.012 130 R CA 0.267 56.386 56.100 0.031 0.000 1.015 130 R CB 0.002 30.317 30.300 0.026 0.000 0.938 130 R HN 0.243 nan 8.270 nan 0.000 0.472 131 Q N 0.857 120.668 119.800 0.019 0.000 2.311 131 Q HA -0.121 4.219 4.340 -0.000 0.000 0.203 131 Q C 1.381 177.395 176.000 0.023 0.000 0.954 131 Q CA 1.098 56.910 55.803 0.014 0.000 0.885 131 Q CB 0.225 28.964 28.738 0.002 0.000 0.963 131 Q HN 0.602 nan 8.270 nan 0.000 0.471 132 E N -0.887 119.328 120.200 0.024 0.000 2.479 132 E HA 0.250 4.600 4.350 -0.000 0.000 0.193 132 E C 1.161 177.781 176.600 0.034 0.000 1.049 132 E CA 0.463 56.878 56.400 0.025 0.000 0.870 132 E CB 0.332 30.042 29.700 0.017 0.000 0.944 132 E HN 0.139 nan 8.360 nan 0.000 0.492 133 A N 0.608 123.456 122.820 0.047 0.000 1.984 133 A HA 0.203 4.523 4.320 -0.000 0.000 0.203 133 A C 1.932 179.578 177.584 0.102 0.000 1.292 133 A CA 0.117 52.189 52.037 0.059 0.000 0.782 133 A CB -0.050 18.984 19.000 0.056 0.000 0.924 133 A HN 0.126 nan 8.150 nan 0.000 0.475 134 M N 0.560 120.242 119.600 0.138 0.000 2.117 134 M HA -0.039 4.441 4.480 -0.000 0.000 0.262 134 M C 2.252 178.671 176.300 0.198 0.000 1.065 134 M CA 1.819 57.266 55.300 0.245 0.000 1.114 134 M CB -0.502 32.172 32.600 0.124 0.000 1.361 134 M HN 0.443 nan 8.290 nan 0.000 0.408 135 A N -1.211 121.670 122.820 0.102 0.000 2.014 135 A HA -0.139 4.181 4.320 -0.000 0.000 0.218 135 A C 2.186 179.808 177.584 0.063 0.000 1.163 135 A CA 1.429 53.510 52.037 0.073 0.000 0.652 135 A CB -0.594 18.431 19.000 0.041 0.000 0.808 135 A HN 0.463 nan 8.150 nan 0.000 0.449 136 K N -1.123 119.311 120.400 0.057 0.000 2.148 136 K HA 0.022 4.341 4.320 -0.000 0.000 0.204 136 K C 0.670 177.288 176.600 0.030 0.000 1.050 136 K CA 0.980 57.289 56.287 0.036 0.000 0.942 136 K CB -0.173 32.344 32.500 0.028 0.000 0.724 136 K HN 0.717 nan 8.250 nan 0.000 0.446 137 G N 0.370 109.194 108.800 0.040 0.000 2.565 137 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.156 137 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.156 137 G C -0.903 173.965 174.900 -0.053 0.000 1.074 137 G CA -0.452 44.651 45.100 0.006 0.000 0.804 137 G HN 0.084 nan 8.290 nan 0.000 0.496 138 V N 0.915 120.787 119.914 -0.070 0.000 2.581 138 V HA 0.730 4.850 4.120 -0.000 0.000 0.303 138 V C 1.140 176.960 176.094 -0.456 0.000 1.041 138 V CA -0.544 61.665 62.300 -0.152 0.000 0.907 138 V CB 1.962 33.758 31.823 -0.045 0.000 0.994 138 V HN 1.089 nan 8.190 nan 0.000 0.442 139 V N 2.055 121.699 119.914 -0.451 0.000 2.637 139 V HA 0.471 4.591 4.120 -0.000 0.000 0.296 139 V C -0.431 175.359 176.094 -0.507 0.000 1.046 139 V CA -0.104 61.801 62.300 -0.657 0.000 1.066 139 V CB -0.264 31.363 31.823 -0.326 0.000 0.968 139 V HN 0.563 nan 8.190 nan 0.000 0.483 140 F N 2.580 122.528 119.950 -0.002 0.000 2.541 140 F HA 0.941 5.468 4.527 0.000 0.000 0.331 140 F C 1.274 177.073 175.800 -0.002 0.000 1.057 140 F CA -0.197 57.802 58.000 -0.002 0.000 0.975 140 F CB 0.628 39.627 39.000 -0.002 0.000 1.246 140 F HN 1.087 nan 8.300 nan 0.000 0.484 141 G N 1.068 109.989 108.800 0.202 0.000 2.629 141 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.313 141 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.313 141 G C -0.240 174.701 174.900 0.068 0.000 1.217 141 G CA 0.219 45.388 45.100 0.116 0.000 0.994 141 G HN 0.878 nan 8.290 nan 0.000 0.549 142 R N 0.696 121.231 120.500 0.058 0.000 2.711 142 R HA 0.550 4.890 4.340 -0.000 0.000 0.284 142 R C 0.040 176.357 176.300 0.027 0.000 0.968 142 R CA -0.710 55.411 56.100 0.033 0.000 0.924 142 R CB 1.423 31.740 30.300 0.027 0.000 1.162 142 R HN 0.586 nan 8.270 nan 0.000 0.465 143 K N 2.151 122.558 120.400 0.011 0.000 2.118 143 K HA 0.142 4.462 4.320 -0.000 0.000 0.264 143 K C -0.182 176.421 176.600 0.005 0.000 1.000 143 K CA -0.495 55.793 56.287 0.002 0.000 0.929 143 K CB 0.946 33.441 32.500 -0.009 0.000 1.021 143 K HN 0.494 nan 8.250 nan 0.000 0.463 144 R N 3.105 123.607 120.500 0.003 0.000 2.537 144 R HA -0.073 4.267 4.340 -0.000 0.000 0.281 144 R C 0.160 176.461 176.300 0.001 0.000 0.988 144 R CA 0.625 56.726 56.100 0.003 0.000 1.077 144 R CB 0.500 30.800 30.300 0.000 0.000 0.932 144 R HN 0.595 nan 8.270 nan 0.000 0.409 145 K N 3.798 124.200 120.400 0.003 0.000 2.387 145 K HA 0.207 4.527 4.320 -0.000 0.000 0.197 145 K C 0.241 176.843 176.600 0.003 0.000 1.127 145 K CA 0.491 56.780 56.287 0.003 0.000 0.950 145 K CB 0.541 33.044 32.500 0.005 0.000 1.017 145 K HN 0.533 nan 8.250 nan 0.000 0.519 146 I N 2.474 123.046 120.570 0.004 0.000 2.362 146 I HA 0.106 4.276 4.170 -0.000 0.000 0.289 146 I C -0.764 175.354 176.117 0.002 0.000 0.994 146 I CA -0.830 60.472 61.300 0.004 0.000 1.158 146 I CB 1.443 39.446 38.000 0.005 0.000 1.315 146 I HN -0.133 nan 8.210 nan 0.000 0.451 147 D N 6.156 126.558 120.400 0.003 0.000 2.536 147 D HA -0.017 4.623 4.640 -0.000 0.000 0.260 147 D C 1.220 177.522 176.300 0.002 0.000 1.270 147 D CA 0.478 54.480 54.000 0.003 0.000 0.934 147 D CB 0.581 41.384 40.800 0.005 0.000 1.129 147 D HN 0.379 nan 8.370 nan 0.000 0.533 148 R N 2.267 122.767 120.500 -0.001 0.000 2.235 148 R HA -0.068 4.272 4.340 -0.000 0.000 0.213 148 R C 0.622 176.922 176.300 0.001 0.000 1.059 148 R CA 0.580 56.677 56.100 -0.005 0.000 0.997 148 R CB 0.170 30.463 30.300 -0.011 0.000 0.884 148 R HN 0.428 nan 8.270 nan 0.000 0.462 149 D N 1.261 121.664 120.400 0.006 0.000 2.183 149 D HA -0.082 4.558 4.640 -0.000 0.000 0.203 149 D C 1.723 178.034 176.300 0.018 0.000 0.969 149 D CA 1.123 55.131 54.000 0.012 0.000 0.842 149 D CB -0.049 40.757 40.800 0.010 0.000 0.957 149 D HN 0.211 nan 8.370 nan 0.000 0.484 150 A N 0.611 123.440 122.820 0.015 0.000 2.016 150 A HA -0.022 4.298 4.320 -0.000 0.000 0.217 150 A C 2.390 179.990 177.584 0.026 0.000 1.162 150 A CA 0.666 52.715 52.037 0.019 0.000 0.662 150 A CB -0.251 18.758 19.000 0.015 0.000 0.812 150 A HN 0.149 nan 8.150 nan 0.000 0.450 151 V N -0.597 119.331 119.914 0.022 0.000 2.446 151 V HA -0.089 4.031 4.120 -0.000 0.000 0.244 151 V C 2.371 178.500 176.094 0.057 0.000 1.039 151 V CA 1.328 63.644 62.300 0.026 0.000 1.045 151 V CB -0.697 31.122 31.823 -0.006 0.000 0.681 151 V HN 0.541 nan 8.190 nan 0.000 0.459 152 L N 0.358 121.610 121.223 0.049 0.000 2.141 152 L HA -0.119 4.221 4.340 -0.000 0.000 0.209 152 L C 2.439 179.388 176.870 0.133 0.000 1.094 152 L CA 1.278 56.173 54.840 0.091 0.000 0.763 152 L CB -0.351 41.739 42.059 0.052 0.000 0.908 152 L HN 0.381 nan 8.230 nan 0.000 0.437 153 N N -0.479 118.269 118.700 0.082 0.000 2.309 153 N HA -0.172 4.568 4.740 -0.000 0.000 0.182 153 N C 1.609 177.156 175.510 0.062 0.000 1.018 153 N CA 1.223 54.311 53.050 0.063 0.000 0.876 153 N CB 0.023 38.532 38.487 0.036 0.000 0.972 153 N HN 0.378 nan 8.380 nan 0.000 0.434 154 M N -1.485 118.164 119.600 0.081 0.000 2.495 154 M HA 0.011 4.491 4.480 -0.000 0.000 0.237 154 M C 1.108 177.480 176.300 0.120 0.000 1.131 154 M CA 0.302 55.643 55.300 0.069 0.000 1.032 154 M CB 0.281 32.916 32.600 0.058 0.000 1.513 154 M HN 0.173 nan 8.290 nan 0.000 0.488 155 W N -0.714 120.559 121.300 -0.046 0.000 3.063 155 W HA 0.112 4.772 4.660 -0.000 0.000 0.246 155 W C 1.771 178.267 176.519 -0.040 0.000 1.145 155 W CA 0.320 57.632 57.345 -0.054 0.000 1.510 155 W CB 0.316 29.736 29.460 -0.066 0.000 0.904 155 W HN 0.018 nan 8.180 nan 0.000 0.679 156 Q N 0.464 120.315 119.800 0.085 0.000 2.291 156 Q HA -0.274 4.066 4.340 -0.000 0.000 0.206 156 Q C 1.852 177.764 176.000 -0.147 0.000 0.976 156 Q CA 1.542 57.307 55.803 -0.063 0.000 0.875 156 Q CB -0.071 28.695 28.738 0.046 0.000 0.927 156 Q HN 0.262 nan 8.270 nan 0.000 0.450 157 Q N -0.303 119.431 119.800 -0.109 0.000 2.234 157 Q HA -0.113 4.227 4.340 -0.000 0.000 0.206 157 Q C 0.931 176.818 176.000 -0.188 0.000 0.980 157 Q CA 1.473 57.205 55.803 -0.118 0.000 0.869 157 Q CB -0.172 28.519 28.738 -0.077 0.000 0.912 157 Q HN 0.524 nan 8.270 nan 0.000 0.436 158 G N -0.526 108.086 108.800 -0.314 0.000 2.137 158 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.237 158 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.237 158 G C -0.246 174.501 174.900 -0.254 0.000 1.002 158 G CA 0.238 45.115 45.100 -0.372 0.000 0.702 158 G HN 0.355 nan 8.290 nan 0.000 0.515 159 L N 1.089 122.194 121.223 -0.197 0.000 2.417 159 L HA 0.611 4.951 4.340 -0.000 0.000 0.268 159 L C 1.419 178.252 176.870 -0.062 0.000 1.158 159 L CA 0.211 54.981 54.840 -0.116 0.000 0.819 159 L CB 0.647 42.657 42.059 -0.082 0.000 1.112 159 L HN 0.281 nan 8.230 nan 0.000 0.458 160 G N 2.685 111.469 108.800 -0.027 0.000 2.272 160 G HA2 0.234 4.194 3.960 -0.000 0.000 0.247 160 G HA3 0.234 4.194 3.960 -0.000 0.000 0.247 160 G C 0.859 175.809 174.900 0.085 0.000 1.272 160 G CA 0.206 45.333 45.100 0.046 0.000 0.921 160 G HN 1.041 nan 8.290 nan 0.000 0.495 161 A N 2.705 125.570 122.820 0.075 0.000 1.933 161 A HA -0.070 4.250 4.320 -0.000 0.000 0.218 161 A C 2.674 180.288 177.584 0.050 0.000 1.175 161 A CA 2.211 54.243 52.037 -0.009 0.000 0.628 161 A CB -0.563 18.267 19.000 -0.283 0.000 0.814 161 A HN 0.776 nan 8.150 nan 0.000 0.444 162 S N -1.565 114.208 115.700 0.121 0.000 2.383 162 S HA -0.217 4.253 4.470 -0.000 0.000 0.227 162 S C 1.876 176.533 174.600 0.095 0.000 1.026 162 S CA 1.640 59.911 58.200 0.118 0.000 0.981 162 S CB -0.498 62.771 63.200 0.115 0.000 0.818 162 S HN 0.786 nan 8.310 nan 0.000 0.472 163 H N 0.614 119.704 119.070 0.034 0.000 2.387 163 H HA 0.058 4.614 4.556 -0.000 0.000 0.299 163 H C 1.808 177.148 175.328 0.019 0.000 1.090 163 H CA 2.070 58.132 56.048 0.023 0.000 1.332 163 H CB -0.130 29.642 29.762 0.016 0.000 1.386 163 H HN 0.448 nan 8.280 nan 0.000 0.516 164 I N -0.025 120.645 120.570 0.166 0.000 2.394 164 I HA -0.215 3.955 4.170 -0.000 0.000 0.251 164 I C 2.232 178.385 176.117 0.061 0.000 1.136 164 I CA 1.194 62.556 61.300 0.103 0.000 1.425 164 I CB -0.339 37.701 38.000 0.065 0.000 1.079 164 I HN 0.322 nan 8.210 nan 0.000 0.425 165 S N 0.244 115.973 115.700 0.047 0.000 2.595 165 S HA -0.037 4.433 4.470 -0.000 0.000 0.235 165 S C 1.601 176.210 174.600 0.016 0.000 0.974 165 S CA 0.621 58.840 58.200 0.032 0.000 0.942 165 S CB -0.196 63.029 63.200 0.042 0.000 0.766 165 S HN 0.505 nan 8.310 nan 0.000 0.536 166 K N -0.454 119.949 120.400 0.005 0.000 2.491 166 K HA 0.195 4.515 4.320 -0.000 0.000 0.211 166 K C 1.344 177.948 176.600 0.007 0.000 1.210 166 K CA 0.457 56.737 56.287 -0.011 0.000 1.003 166 K CB 0.363 32.833 32.500 -0.051 0.000 1.009 166 K HN 0.230 nan 8.250 nan 0.000 0.577 167 T N 1.365 115.944 114.554 0.041 0.000 2.732 167 T HA 0.055 4.405 4.350 -0.000 0.000 0.261 167 T C 0.784 175.507 174.700 0.039 0.000 1.040 167 T CA 0.997 63.134 62.100 0.061 0.000 1.145 167 T CB 0.084 69.016 68.868 0.106 0.000 0.866 167 T HN 0.051 nan 8.240 nan 0.000 0.427 168 M N 2.614 122.236 119.600 0.036 0.000 2.055 168 M HA 0.296 4.776 4.480 -0.000 0.000 0.347 168 M C -0.268 176.044 176.300 0.020 0.000 1.123 168 M CA -0.482 54.833 55.300 0.025 0.000 1.035 168 M CB 0.823 33.438 32.600 0.024 0.000 1.484 168 M HN -0.104 nan 8.290 nan 0.000 0.428 169 N N 5.497 124.206 118.700 0.015 0.000 2.814 169 N HA 0.184 4.924 4.740 -0.000 0.000 0.304 169 N C -1.037 174.480 175.510 0.013 0.000 1.211 169 N CA 0.142 53.199 53.050 0.011 0.000 1.158 169 N CB -0.382 38.109 38.487 0.008 0.000 1.458 169 N HN 0.608 nan 8.380 nan 0.000 0.519 170 I N -2.274 118.306 120.570 0.016 0.000 3.445 170 I HA 0.783 4.953 4.170 -0.000 0.000 0.303 170 I C -0.172 175.959 176.117 0.023 0.000 1.129 170 I CA -1.654 59.657 61.300 0.017 0.000 0.989 170 I CB 1.167 39.177 38.000 0.017 0.000 1.314 170 I HN 0.029 nan 8.210 nan 0.000 0.488 171 A N 1.215 124.051 122.820 0.026 0.000 2.425 171 A HA 0.344 4.664 4.320 -0.000 0.000 0.249 171 A C 1.227 178.843 177.584 0.053 0.000 1.084 171 A CA -0.292 51.766 52.037 0.034 0.000 0.781 171 A CB 0.213 19.232 19.000 0.031 0.000 1.019 171 A HN 0.898 nan 8.150 nan 0.000 0.490 172 R N 1.599 122.141 120.500 0.070 0.000 2.115 172 R HA -0.052 4.288 4.340 -0.000 0.000 0.226 172 R C 1.865 178.282 176.300 0.196 0.000 1.100 172 R CA 1.599 57.770 56.100 0.120 0.000 0.980 172 R CB -0.506 29.870 30.300 0.126 0.000 0.875 172 R HN 0.556 nan 8.270 nan 0.000 0.445 173 S N 0.958 116.739 115.700 0.134 0.000 2.383 173 S HA -0.128 4.342 4.470 -0.000 0.000 0.227 173 S C 1.901 176.585 174.600 0.139 0.000 1.026 173 S CA 1.799 60.075 58.200 0.127 0.000 0.981 173 S CB -0.423 62.804 63.200 0.045 0.000 0.818 173 S HN 0.679 nan 8.310 nan 0.000 0.472 174 T N 0.223 114.830 114.554 0.087 0.000 2.777 174 T HA -0.047 4.303 4.350 -0.000 0.000 0.266 174 T C 1.779 176.506 174.700 0.045 0.000 1.040 174 T CA 1.319 63.451 62.100 0.055 0.000 1.141 174 T CB -1.057 67.829 68.868 0.030 0.000 0.868 174 T HN 0.207 nan 8.240 nan 0.000 0.444 175 V N 1.026 120.964 119.914 0.040 0.000 2.233 175 V HA -0.303 3.817 4.120 -0.000 0.000 0.252 175 V C 2.389 178.411 176.094 -0.121 0.000 1.063 175 V CA 2.114 64.383 62.300 -0.051 0.000 1.032 175 V CB -1.079 30.689 31.823 -0.092 0.000 0.645 175 V HN 0.470 nan 8.190 nan 0.000 0.446 176 Y N 0.173 120.432 120.300 -0.068 0.000 2.070 176 Y HA -0.229 4.321 4.550 -0.000 0.000 0.279 176 Y C 2.626 178.447 175.900 -0.131 0.000 1.134 176 Y CA 2.158 60.193 58.100 -0.109 0.000 1.113 176 Y CB -0.576 37.849 38.460 -0.058 0.000 0.981 176 Y HN 0.067 nan 8.280 nan 0.000 0.487 177 K N 0.213 120.671 120.400 0.097 0.000 2.160 177 K HA -0.202 4.118 4.320 -0.000 0.000 0.206 177 K C 1.927 178.507 176.600 -0.033 0.000 1.047 177 K CA 1.485 57.784 56.287 0.019 0.000 0.930 177 K CB -0.393 32.119 32.500 0.021 0.000 0.720 177 K HN 0.164 nan 8.250 nan 0.000 0.450 178 V N 1.528 121.412 119.914 -0.050 0.000 2.287 178 V HA -0.274 3.846 4.120 -0.000 0.000 0.248 178 V C 2.139 178.155 176.094 -0.130 0.000 1.053 178 V CA 1.910 64.165 62.300 -0.075 0.000 1.027 178 V CB -0.337 31.443 31.823 -0.071 0.000 0.646 178 V HN 0.322 nan 8.190 nan 0.000 0.447 179 I N 0.587 121.021 120.570 -0.227 0.000 2.614 179 I HA -0.144 4.026 4.170 -0.000 0.000 0.258 179 I C 1.972 177.929 176.117 -0.267 0.000 1.189 179 I CA 0.970 62.053 61.300 -0.362 0.000 1.462 179 I CB -0.539 37.005 38.000 -0.760 0.000 1.092 179 I HN 0.336 nan 8.210 nan 0.000 0.442 180 N N 0.777 119.376 118.700 -0.169 0.000 2.459 180 N HA -0.156 4.584 4.740 -0.000 0.000 0.181 180 N C 1.678 177.147 175.510 -0.069 0.000 1.046 180 N CA 0.738 53.726 53.050 -0.104 0.000 0.904 180 N CB -0.120 38.333 38.487 -0.058 0.000 0.964 180 N HN 0.517 nan 8.380 nan 0.000 0.444 181 E N 1.103 121.264 120.200 -0.065 0.000 2.028 181 E HA -0.059 4.291 4.350 -0.000 0.000 0.191 181 E C -0.059 176.521 176.600 -0.032 0.000 0.988 181 E CA 0.600 56.978 56.400 -0.038 0.000 0.799 181 E CB 0.083 29.766 29.700 -0.028 0.000 0.755 181 E HN 0.246 nan 8.360 nan 0.000 0.447 182 S N 1.641 117.316 115.700 -0.042 0.000 2.498 182 S HA 0.176 4.646 4.470 -0.000 0.000 0.314 182 S C -0.196 174.390 174.600 -0.023 0.000 1.141 182 S CA -0.802 57.382 58.200 -0.026 0.000 1.087 182 S CB 0.263 63.449 63.200 -0.023 0.000 1.178 182 S HN 0.113 nan 8.310 nan 0.000 0.533 183 N N 0.000 118.693 118.700 -0.011 0.000 1.763 183 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 183 N CA 0.000 53.048 53.050 -0.003 0.000 0.885 183 N CB 0.000 38.486 38.487 -0.001 0.000 1.341 183 N HN 0.000 nan 8.380 nan 0.000 0.667