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 1z2x_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLVLVLGDLH IPHRCNSLPA KFKKLLVPGK IQHILCTGNL CTKESYDYLK DATA SEQUENCE TLAGDVHIVR GDFDENLNYP EQKVVTVGQF KIGLIHGHQV IPWGDMASLA DATA SEQUENCE LLQRQFDVDI LISGHTHKFE AFEHENKFYI NPGSATGAYN ALETNIIPSF DATA SEQUENCE VLMDIQASTV VTYVYQLIGD DVKVERIEYK KS 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 0.000 176.353 176.300 0.088 0.000 1.140 1 M CA 0.000 55.352 55.300 0.086 0.000 0.988 1 M CB 0.000 32.702 32.600 0.170 0.000 1.302 2 L N 2.627 123.885 121.223 0.058 0.000 2.295 2 L HA 0.912 5.252 4.340 0.000 0.000 0.285 2 L C -1.296 175.622 176.870 0.078 0.000 1.035 2 L CA -0.423 54.454 54.840 0.062 0.000 0.806 2 L CB 1.795 43.872 42.059 0.030 0.000 1.214 2 L HN 0.633 nan 8.230 nan 0.000 0.426 3 V N 5.751 125.725 119.914 0.101 0.000 2.444 3 V HA 0.386 4.507 4.120 0.000 0.000 0.294 3 V C -0.446 175.710 176.094 0.103 0.000 1.022 3 V CA -0.761 61.611 62.300 0.120 0.000 0.850 3 V CB 1.574 33.469 31.823 0.120 0.000 0.992 3 V HN 0.637 nan 8.190 nan 0.000 0.426 4 L N 6.925 128.200 121.223 0.087 0.000 2.305 4 L HA 0.702 5.042 4.340 0.000 0.000 0.281 4 L C -0.455 176.477 176.870 0.105 0.000 1.085 4 L CA 0.376 55.275 54.840 0.099 0.000 0.813 4 L CB 1.454 43.532 42.059 0.033 0.000 1.157 4 L HN 0.458 nan 8.230 nan 0.000 0.436 5 V N 7.083 127.083 119.914 0.143 0.000 2.482 5 V HA 0.604 4.725 4.120 0.000 0.000 0.295 5 V C -0.266 175.917 176.094 0.148 0.000 1.026 5 V CA -0.478 61.892 62.300 0.118 0.000 0.856 5 V CB 1.194 33.077 31.823 0.100 0.000 1.001 5 V HN 0.891 nan 8.190 nan 0.000 0.424 6 L N 3.069 124.355 121.223 0.105 0.000 2.720 6 L HA 1.141 5.481 4.340 0.000 0.000 0.261 6 L C -0.298 176.614 176.870 0.069 0.000 1.046 6 L CA -0.302 54.600 54.840 0.104 0.000 0.886 6 L CB 2.134 44.238 42.059 0.074 0.000 1.493 6 L HN 0.841 nan 8.230 nan 0.000 0.407 7 G N -0.936 107.899 108.800 0.058 0.000 2.323 7 G HA2 0.317 4.277 3.960 0.000 0.000 0.291 7 G HA3 0.317 4.277 3.960 0.000 0.000 0.291 7 G C -1.471 173.428 174.900 -0.002 0.000 1.278 7 G CA 0.008 45.132 45.100 0.040 0.000 0.860 7 G HN 0.912 nan 8.290 nan 0.000 0.504 8 D N -0.246 120.145 120.400 -0.016 0.000 2.708 8 D HA -0.146 4.494 4.640 0.000 0.000 0.236 8 D C 1.839 178.074 176.300 -0.108 0.000 1.146 8 D CA 1.128 55.056 54.000 -0.121 0.000 0.662 8 D CB -0.825 39.803 40.800 -0.287 0.000 1.059 8 D HN 0.430 nan 8.370 nan 0.000 0.428 9 L N -0.653 120.516 121.223 -0.089 0.000 2.131 9 L HA -0.048 4.292 4.340 0.000 0.000 0.206 9 L C 1.051 177.941 176.870 0.033 0.000 1.087 9 L CA 0.470 55.299 54.840 -0.019 0.000 0.767 9 L CB -0.344 41.708 42.059 -0.011 0.000 0.917 9 L HN 0.323 nan 8.230 nan 0.000 0.441 10 H N 0.534 119.571 119.070 -0.054 0.000 2.626 10 H HA -0.114 4.442 4.556 0.000 0.000 0.317 10 H C -0.007 175.274 175.328 -0.078 0.000 1.140 10 H CA 0.471 56.468 56.048 -0.085 0.000 1.134 10 H CB -1.708 27.956 29.762 -0.163 0.000 1.486 10 H HN 0.322 nan 8.280 nan 0.000 0.417 11 I N 2.351 122.917 120.570 -0.006 0.000 2.353 11 I HA 0.118 4.288 4.170 0.000 0.000 0.293 11 I C -1.268 174.793 176.117 -0.094 0.000 0.992 11 I CA -1.630 59.653 61.300 -0.029 0.000 1.268 11 I CB 1.639 39.621 38.000 -0.029 0.000 1.387 11 I HN -0.037 nan 8.210 nan 0.000 0.478 12 P HA 0.170 nan 4.420 nan 0.000 0.282 12 P C 0.743 178.072 177.300 0.048 0.000 1.373 12 P CA 0.407 63.484 63.100 -0.037 0.000 1.001 12 P CB 0.070 31.758 31.700 -0.021 0.000 1.489 13 H N 0.393 119.489 119.070 0.043 0.000 2.423 13 H HA 0.093 4.649 4.556 0.000 0.000 0.297 13 H C 1.833 177.170 175.328 0.016 0.000 1.075 13 H CA 0.905 56.975 56.048 0.037 0.000 1.342 13 H CB 0.310 30.101 29.762 0.048 0.000 1.395 13 H HN 0.075 nan 8.280 nan 0.000 0.530 14 R N -0.907 119.657 120.500 0.107 0.000 2.287 14 R HA 0.226 4.566 4.340 0.000 0.000 0.197 14 R C -0.198 176.125 176.300 0.038 0.000 0.900 14 R CA 0.228 56.342 56.100 0.022 0.000 1.052 14 R CB 1.087 31.263 30.300 -0.208 0.000 1.117 14 R HN 0.079 nan 8.270 nan 0.000 0.568 15 C N 1.263 120.586 119.300 0.038 0.000 2.880 15 C HA 0.211 4.671 4.460 0.000 0.000 0.320 15 C C 0.871 175.869 174.990 0.013 0.000 1.176 15 C CA -1.242 57.790 59.018 0.024 0.000 1.390 15 C CB 1.901 29.652 27.740 0.017 0.000 1.846 15 C HN 0.504 nan 8.230 nan 0.000 0.478 16 N N 0.370 119.071 118.700 0.002 0.000 2.353 16 N HA 0.023 4.764 4.740 0.000 0.000 0.185 16 N C -0.028 175.462 175.510 -0.034 0.000 1.098 16 N CA 0.365 53.410 53.050 -0.009 0.000 0.872 16 N CB 0.570 39.054 38.487 -0.006 0.000 0.970 16 N HN 0.579 nan 8.380 nan 0.000 0.467 17 S N -0.207 115.468 115.700 -0.042 0.000 2.586 17 S HA 0.268 4.739 4.470 0.000 0.000 0.277 17 S C -1.432 173.127 174.600 -0.068 0.000 1.131 17 S CA -0.764 57.393 58.200 -0.073 0.000 0.848 17 S CB 0.841 63.995 63.200 -0.077 0.000 1.091 17 S HN 0.069 nan 8.310 nan 0.000 0.453 18 L N 3.771 124.936 121.223 -0.096 0.000 2.514 18 L HA 0.297 4.637 4.340 0.000 0.000 0.280 18 L C -1.998 174.822 176.870 -0.083 0.000 1.223 18 L CA -0.828 53.972 54.840 -0.067 0.000 0.864 18 L CB -0.560 41.439 42.059 -0.100 0.000 1.118 18 L HN 0.395 nan 8.230 nan 0.000 0.494 19 P HA 0.053 nan 4.420 nan 0.000 0.268 19 P C 0.038 177.258 177.300 -0.133 0.000 1.204 19 P CA -0.064 62.930 63.100 -0.177 0.000 0.768 19 P CB 0.496 31.960 31.700 -0.394 0.000 0.842 20 A N 4.517 127.272 122.820 -0.107 0.000 1.940 20 A HA -0.227 4.093 4.320 0.000 0.000 0.219 20 A C 1.870 179.431 177.584 -0.038 0.000 1.176 20 A CA 1.524 53.521 52.037 -0.067 0.000 0.631 20 A CB -0.909 18.057 19.000 -0.057 0.000 0.814 20 A HN 0.533 nan 8.150 nan 0.000 0.446 21 K N -1.274 119.086 120.400 -0.068 0.000 2.280 21 K HA -0.041 4.279 4.320 0.000 0.000 0.202 21 K C 1.561 178.263 176.600 0.170 0.000 1.047 21 K CA 1.238 57.523 56.287 -0.002 0.000 0.942 21 K CB -0.274 32.192 32.500 -0.056 0.000 0.739 21 K HN 0.697 nan 8.250 nan 0.000 0.457 22 F N 0.745 120.693 119.950 -0.003 0.000 2.262 22 F HA -0.033 4.494 4.527 -0.000 0.000 0.292 22 F C 2.515 178.206 175.800 -0.182 0.000 1.081 22 F CA 0.169 58.131 58.000 -0.064 0.000 1.355 22 F CB 0.112 39.038 39.000 -0.123 0.000 1.069 22 F HN -0.087 nan 8.300 nan 0.000 0.506 23 K N 1.239 121.671 120.400 0.053 0.000 2.148 23 K HA -0.155 4.165 4.320 0.000 0.000 0.204 23 K C 1.803 178.402 176.600 -0.002 0.000 1.050 23 K CA 0.988 57.263 56.287 -0.020 0.000 0.942 23 K CB 0.012 32.465 32.500 -0.079 0.000 0.724 23 K HN 0.140 nan 8.250 nan 0.000 0.446 24 K N 0.489 120.895 120.400 0.009 0.000 2.113 24 K HA -0.138 4.182 4.320 0.000 0.000 0.208 24 K C 1.837 178.438 176.600 0.003 0.000 1.047 24 K CA 1.293 57.587 56.287 0.010 0.000 0.928 24 K CB -0.083 32.431 32.500 0.023 0.000 0.716 24 K HN 0.192 nan 8.250 nan 0.000 0.446 25 L N 0.888 122.108 121.223 -0.005 0.000 2.478 25 L HA 0.015 4.355 4.340 0.000 0.000 0.223 25 L C 0.518 177.345 176.870 -0.072 0.000 1.140 25 L CA 0.184 55.003 54.840 -0.036 0.000 0.842 25 L CB -0.150 41.880 42.059 -0.048 0.000 0.953 25 L HN 0.078 nan 8.230 nan 0.000 0.452 26 L N 0.100 121.279 121.223 -0.074 0.000 2.317 26 L HA 0.619 4.959 4.340 0.000 0.000 0.281 26 L C -0.679 176.164 176.870 -0.044 0.000 1.024 26 L CA -0.453 54.337 54.840 -0.083 0.000 0.810 26 L CB 2.367 44.368 42.059 -0.096 0.000 1.240 26 L HN -0.292 nan 8.230 nan 0.000 0.427 27 V N 4.133 124.005 119.914 -0.069 0.000 2.891 27 V HA 0.450 4.570 4.120 0.000 0.000 0.304 27 V C -2.425 173.617 176.094 -0.087 0.000 1.171 27 V CA -1.625 60.639 62.300 -0.059 0.000 0.943 27 V CB 3.151 34.952 31.823 -0.038 0.000 1.037 27 V HN 0.528 nan 8.190 nan 0.000 0.427 28 P HA 0.373 nan 4.420 nan 0.000 0.262 28 P C 0.670 177.923 177.300 -0.079 0.000 1.182 28 P CA 1.650 64.689 63.100 -0.102 0.000 0.761 28 P CB 0.692 32.337 31.700 -0.091 0.000 0.795 29 G N 2.160 110.910 108.800 -0.085 0.000 2.184 29 G HA2 -0.187 3.773 3.960 0.000 0.000 0.206 29 G HA3 -0.187 3.773 3.960 0.000 0.000 0.206 29 G C 1.055 175.917 174.900 -0.064 0.000 0.995 29 G CA -0.160 44.898 45.100 -0.069 0.000 0.651 29 G HN 0.459 nan 8.290 nan 0.000 0.511 30 K N -0.275 120.084 120.400 -0.069 0.000 2.306 30 K HA 0.403 4.723 4.320 0.000 0.000 0.200 30 K C 1.124 177.686 176.600 -0.064 0.000 1.083 30 K CA 0.310 56.562 56.287 -0.059 0.000 0.959 30 K CB 0.445 32.914 32.500 -0.053 0.000 0.994 30 K HN 0.460 nan 8.250 nan 0.000 0.492 31 I N 2.307 122.828 120.570 -0.082 0.000 2.342 31 I HA 0.048 4.219 4.170 0.000 0.000 0.291 31 I C 1.003 177.037 176.117 -0.138 0.000 1.010 31 I CA -0.110 61.139 61.300 -0.086 0.000 1.308 31 I CB 1.509 39.459 38.000 -0.084 0.000 1.400 31 I HN -0.045 nan 8.210 nan 0.000 0.488 32 Q N 3.724 123.414 119.800 -0.183 0.000 2.297 32 Q HA 0.171 4.511 4.340 0.000 0.000 0.203 32 Q C -0.362 175.243 176.000 -0.659 0.000 0.931 32 Q CA 1.145 56.708 55.803 -0.399 0.000 0.885 32 Q CB 0.333 28.807 28.738 -0.440 0.000 0.991 32 Q HN 0.506 nan 8.270 nan 0.000 0.498 33 H N -1.139 117.929 119.070 -0.004 0.000 2.806 33 H HA 0.465 5.022 4.556 0.001 0.000 0.367 33 H C -0.817 174.511 175.328 0.000 0.000 1.136 33 H CA -0.743 55.309 56.048 0.007 0.000 1.178 33 H CB 1.576 31.381 29.762 0.071 0.000 1.718 33 H HN -0.024 nan 8.280 nan 0.000 0.540 34 I N 3.213 123.841 120.570 0.097 0.000 2.433 34 I HA 0.236 4.406 4.170 0.000 0.000 0.292 34 I C -0.365 175.813 176.117 0.102 0.000 1.001 34 I CA -0.566 60.769 61.300 0.058 0.000 1.119 34 I CB 1.957 39.944 38.000 -0.022 0.000 1.289 34 I HN 0.198 nan 8.210 nan 0.000 0.438 35 L N 6.364 127.647 121.223 0.100 0.000 2.324 35 L HA 0.431 4.772 4.340 0.000 0.000 0.274 35 L C -0.750 176.160 176.870 0.066 0.000 1.012 35 L CA -0.412 54.488 54.840 0.099 0.000 0.859 35 L CB 1.550 43.657 42.059 0.080 0.000 1.224 35 L HN 0.628 nan 8.230 nan 0.000 0.429 36 C N 2.222 121.552 119.300 0.051 0.000 2.351 36 C HA 0.453 4.913 4.460 0.000 0.000 0.326 36 C C 1.707 176.719 174.990 0.037 0.000 1.272 36 C CA -0.156 58.882 59.018 0.033 0.000 1.650 36 C CB 1.127 28.870 27.740 0.004 0.000 2.257 36 C HN 0.941 nan 8.230 nan 0.000 0.505 37 T N 2.089 116.684 114.554 0.068 0.000 3.100 37 T HA 0.472 4.822 4.350 0.000 0.000 0.253 37 T C 0.994 175.844 174.700 0.251 0.000 1.118 37 T CA 0.838 63.010 62.100 0.119 0.000 1.058 37 T CB -0.355 68.562 68.868 0.082 0.000 0.953 37 T HN 2.145 nan 8.240 nan 0.000 0.515 38 G N 1.639 110.529 108.800 0.149 0.000 2.526 38 G HA2 -0.022 3.938 3.960 0.000 0.000 0.250 38 G HA3 -0.022 3.938 3.960 0.000 0.000 0.250 38 G C -0.543 174.416 174.900 0.098 0.000 1.289 38 G CA -0.566 44.606 45.100 0.121 0.000 0.947 38 G HN 0.481 nan 8.290 nan 0.000 0.517 39 N N -0.849 117.846 118.700 -0.009 0.000 2.696 39 N HA -0.149 4.591 4.740 0.000 0.000 0.256 39 N C 1.408 176.813 175.510 -0.176 0.000 1.031 39 N CA 1.192 54.146 53.050 -0.161 0.000 0.730 39 N CB -1.038 37.254 38.487 -0.325 0.000 0.894 39 N HN 0.711 nan 8.380 nan 0.000 0.544 40 L N -1.725 119.470 121.223 -0.046 0.000 2.013 40 L HA -0.028 4.312 4.340 0.000 0.000 0.204 40 L C 1.514 178.360 176.870 -0.041 0.000 1.081 40 L CA 1.509 56.341 54.840 -0.013 0.000 0.751 40 L CB 0.017 42.116 42.059 0.068 0.000 0.901 40 L HN 0.532 nan 8.230 nan 0.000 0.440 41 C N -3.132 116.161 119.300 -0.011 0.000 4.981 41 C HA 0.024 4.484 4.460 0.000 0.000 0.318 41 C C 0.434 175.423 174.990 -0.003 0.000 2.031 41 C CA -0.460 58.545 59.018 -0.023 0.000 1.768 41 C CB -0.400 27.303 27.740 -0.062 0.000 1.832 41 C HN 0.495 nan 8.230 nan 0.000 0.468 42 T N -0.535 114.033 114.554 0.025 0.000 2.821 42 T HA 0.275 4.625 4.350 0.000 0.000 0.306 42 T C 0.382 175.140 174.700 0.096 0.000 1.313 42 T CA -0.160 61.954 62.100 0.024 0.000 1.012 42 T CB 1.912 70.767 68.868 -0.021 0.000 1.298 42 T HN 0.279 nan 8.240 nan 0.000 0.502 43 K N 1.150 121.606 120.400 0.094 0.000 2.097 43 K HA -0.035 4.285 4.320 0.000 0.000 0.205 43 K C 1.800 178.500 176.600 0.167 0.000 1.050 43 K CA 1.826 58.212 56.287 0.167 0.000 0.938 43 K CB 0.019 32.586 32.500 0.112 0.000 0.718 43 K HN 0.650 nan 8.250 nan 0.000 0.442 44 E N 0.225 120.484 120.200 0.098 0.000 2.070 44 E HA -0.207 4.143 4.350 0.000 0.000 0.197 44 E C 1.702 178.367 176.600 0.108 0.000 1.004 44 E CA 1.777 58.223 56.400 0.077 0.000 0.805 44 E CB -0.051 29.669 29.700 0.033 0.000 0.744 44 E HN 0.320 nan 8.360 nan 0.000 0.451 45 S N -0.601 115.171 115.700 0.120 0.000 2.387 45 S HA -0.123 4.347 4.470 0.000 0.000 0.226 45 S C 1.508 176.248 174.600 0.233 0.000 1.026 45 S CA 0.779 59.071 58.200 0.153 0.000 0.972 45 S CB -0.372 62.890 63.200 0.103 0.000 0.814 45 S HN 0.414 nan 8.310 nan 0.000 0.477 46 Y N 2.907 123.260 120.300 0.089 0.000 2.145 46 Y HA -0.160 4.391 4.550 0.001 0.000 0.286 46 Y C 1.805 177.735 175.900 0.049 0.000 1.145 46 Y CA 1.427 59.570 58.100 0.072 0.000 1.148 46 Y CB -0.664 37.873 38.460 0.127 0.000 0.981 46 Y HN 0.161 nan 8.280 nan 0.000 0.507 47 D N -1.009 119.391 120.400 -0.000 0.000 2.117 47 D HA -0.235 4.405 4.640 0.000 0.000 0.197 47 D C 2.010 178.265 176.300 -0.075 0.000 0.987 47 D CA 1.627 55.560 54.000 -0.111 0.000 0.829 47 D CB -0.852 39.947 40.800 -0.001 0.000 0.961 47 D HN 0.493 nan 8.370 nan 0.000 0.460 48 Y N 1.642 121.892 120.300 -0.083 0.000 2.128 48 Y HA -0.197 4.353 4.550 -0.000 0.000 0.284 48 Y C 2.169 178.006 175.900 -0.105 0.000 1.154 48 Y CA 1.355 59.407 58.100 -0.079 0.000 1.149 48 Y CB -0.582 37.846 38.460 -0.053 0.000 0.976 48 Y HN -0.077 nan 8.280 nan 0.000 0.505 49 L N 0.013 121.086 121.223 -0.250 0.000 2.042 49 L HA -0.264 4.076 4.340 0.000 0.000 0.210 49 L C 2.383 179.038 176.870 -0.358 0.000 1.076 49 L CA 1.916 56.553 54.840 -0.337 0.000 0.749 49 L CB -0.558 41.430 42.059 -0.119 0.000 0.893 49 L HN 0.130 nan 8.230 nan 0.000 0.432 50 K N -0.465 119.720 120.400 -0.360 0.000 2.283 50 K HA -0.125 4.195 4.320 0.000 0.000 0.202 50 K C 2.059 178.503 176.600 -0.259 0.000 1.048 50 K CA 1.567 57.654 56.287 -0.332 0.000 0.948 50 K CB -0.174 32.084 32.500 -0.402 0.000 0.742 50 K HN 0.458 nan 8.250 nan 0.000 0.458 51 T N -1.254 113.139 114.554 -0.269 0.000 2.995 51 T HA -0.040 4.311 4.350 0.000 0.000 0.269 51 T C 1.640 176.192 174.700 -0.247 0.000 1.091 51 T CA 0.778 62.745 62.100 -0.223 0.000 1.128 51 T CB -0.098 68.660 68.868 -0.184 0.000 0.891 51 T HN 0.093 nan 8.240 nan 0.000 0.492 52 L N 0.329 121.355 121.223 -0.327 0.000 2.354 52 L HA 0.542 4.882 4.340 0.000 0.000 0.212 52 L C 1.212 177.956 176.870 -0.210 0.000 1.091 52 L CA 0.203 54.869 54.840 -0.290 0.000 0.828 52 L CB -0.131 41.702 42.059 -0.377 0.000 0.973 52 L HN 0.458 nan 8.230 nan 0.000 0.461 53 A N -1.414 121.285 122.820 -0.203 0.000 2.604 53 A HA 0.572 4.892 4.320 0.000 0.000 0.295 53 A C 0.403 177.887 177.584 -0.167 0.000 1.067 53 A CA 0.065 51.997 52.037 -0.174 0.000 0.683 53 A CB 0.756 19.657 19.000 -0.165 0.000 1.281 53 A HN 0.039 nan 8.150 nan 0.000 0.407 54 G N -0.546 108.165 108.800 -0.149 0.000 2.551 54 G HA2 0.243 4.204 3.960 0.000 0.000 0.216 54 G HA3 0.243 4.204 3.960 0.000 0.000 0.216 54 G C -0.025 174.805 174.900 -0.116 0.000 1.137 54 G CA 1.090 46.117 45.100 -0.123 0.000 0.798 54 G HN 0.670 nan 8.290 nan 0.000 0.536 55 D N 0.527 120.852 120.400 -0.126 0.000 2.464 55 D HA 0.428 5.068 4.640 0.000 0.000 0.243 55 D C -0.807 175.365 176.300 -0.214 0.000 1.104 55 D CA -0.340 53.589 54.000 -0.118 0.000 0.883 55 D CB 1.331 42.204 40.800 0.121 0.000 1.050 55 D HN -0.128 nan 8.370 nan 0.000 0.524 56 V N 5.067 124.802 119.914 -0.298 0.000 2.357 56 V HA 0.320 4.440 4.120 0.000 0.000 0.284 56 V C -0.346 175.553 176.094 -0.324 0.000 1.018 56 V CA -0.745 61.421 62.300 -0.224 0.000 0.841 56 V CB 1.398 33.153 31.823 -0.114 0.000 0.991 56 V HN 0.515 nan 8.190 nan 0.000 0.437 57 H N 5.473 124.569 119.070 0.043 0.000 2.595 57 H HA 0.566 5.122 4.556 0.000 0.000 0.313 57 H C -0.536 174.770 175.328 -0.036 0.000 1.023 57 H CA -0.303 55.752 56.048 0.012 0.000 1.218 57 H CB 2.298 32.066 29.762 0.010 0.000 1.403 57 H HN 0.606 nan 8.280 nan 0.000 0.477 58 I N 3.686 124.245 120.570 -0.018 0.000 2.569 58 I HA 0.427 4.598 4.170 0.000 0.000 0.296 58 I C -0.458 175.566 176.117 -0.155 0.000 1.028 58 I CA -1.010 60.178 61.300 -0.187 0.000 1.082 58 I CB 1.537 39.215 38.000 -0.536 0.000 1.264 58 I HN 0.292 nan 8.210 nan 0.000 0.429 59 V N 3.753 123.622 119.914 -0.075 0.000 2.994 59 V HA 0.606 4.726 4.120 0.000 0.000 0.318 59 V C -0.148 175.998 176.094 0.086 0.000 1.085 59 V CA -1.008 61.312 62.300 0.032 0.000 0.998 59 V CB 1.573 33.442 31.823 0.076 0.000 1.063 59 V HN 0.876 nan 8.190 nan 0.000 0.447 60 R N 1.327 121.928 120.500 0.169 0.000 2.248 60 R HA 0.528 4.868 4.340 0.000 0.000 0.328 60 R C 0.386 176.771 176.300 0.141 0.000 1.067 60 R CA 0.332 56.555 56.100 0.206 0.000 0.924 60 R CB 0.410 30.817 30.300 0.178 0.000 1.013 60 R HN 1.182 nan 8.270 nan 0.000 0.454 61 G N 1.734 110.513 108.800 -0.035 0.000 2.528 61 G HA2 -0.005 3.955 3.960 0.000 0.000 0.289 61 G HA3 -0.005 3.955 3.960 0.000 0.000 0.289 61 G C 0.262 174.872 174.900 -0.483 0.000 1.192 61 G CA -0.529 44.275 45.100 -0.494 0.000 0.921 61 G HN 0.831 nan 8.290 nan 0.000 0.512 62 D N -1.149 118.756 120.400 -0.825 0.000 2.347 62 D HA -0.044 4.596 4.640 0.000 0.000 0.215 62 D C 0.991 176.948 176.300 -0.572 0.000 0.976 62 D CA 0.658 54.177 54.000 -0.801 0.000 0.884 62 D CB -0.036 40.235 40.800 -0.882 0.000 0.915 62 D HN 0.275 nan 8.370 nan 0.000 0.526 63 F N 0.565 120.415 119.950 -0.168 0.000 2.682 63 F HA 0.222 4.749 4.527 0.001 0.000 0.308 63 F C 0.573 176.340 175.800 -0.056 0.000 1.093 63 F CA -0.740 57.239 58.000 -0.035 0.000 1.244 63 F CB 0.314 39.376 39.000 0.104 0.000 1.052 63 F HN -0.309 nan 8.300 nan 0.000 0.573 64 D N 1.426 121.840 120.400 0.024 0.000 2.424 64 D HA 0.012 4.652 4.640 0.000 0.000 0.244 64 D C 1.113 177.381 176.300 -0.053 0.000 1.134 64 D CA 0.372 54.375 54.000 0.005 0.000 0.881 64 D CB 0.998 41.825 40.800 0.045 0.000 1.191 64 D HN 0.382 nan 8.370 nan 0.000 0.445 65 E N 0.950 121.114 120.200 -0.061 0.000 2.274 65 E HA -0.112 4.238 4.350 0.000 0.000 0.194 65 E C 0.487 176.982 176.600 -0.176 0.000 0.996 65 E CA 0.366 56.714 56.400 -0.087 0.000 0.840 65 E CB 0.232 29.897 29.700 -0.058 0.000 0.772 65 E HN 0.235 nan 8.360 nan 0.000 0.491 66 N N 0.723 119.230 118.700 -0.323 0.000 2.419 66 N HA 0.066 4.807 4.740 0.000 0.000 0.264 66 N C -0.055 175.120 175.510 -0.557 0.000 1.031 66 N CA 0.021 52.736 53.050 -0.558 0.000 0.951 66 N CB 1.318 39.178 38.487 -1.045 0.000 1.101 66 N HN -0.037 nan 8.380 nan 0.000 0.488 67 L N 3.394 124.414 121.223 -0.338 0.000 2.616 67 L HA 0.301 4.642 4.340 0.000 0.000 0.229 67 L C 1.553 178.330 176.870 -0.155 0.000 1.110 67 L CA 0.229 54.951 54.840 -0.196 0.000 0.884 67 L CB -0.053 41.934 42.059 -0.121 0.000 1.115 67 L HN 0.612 nan 8.230 nan 0.000 0.481 68 N N -1.064 117.507 118.700 -0.214 0.000 2.443 68 N HA -0.129 4.611 4.740 0.000 0.000 0.184 68 N C -0.110 175.398 175.510 -0.003 0.000 1.037 68 N CA 0.222 53.206 53.050 -0.110 0.000 0.896 68 N CB -0.069 38.351 38.487 -0.111 0.000 0.959 68 N HN 0.321 nan 8.380 nan 0.000 0.442 69 Y N 2.162 122.420 120.300 -0.069 0.000 2.620 69 Y HA 0.057 4.607 4.550 0.000 0.000 0.330 69 Y C -1.702 174.187 175.900 -0.018 0.000 1.186 69 Y CA -2.277 55.787 58.100 -0.060 0.000 1.467 69 Y CB 0.089 38.501 38.460 -0.080 0.000 1.262 69 Y HN 0.042 nan 8.280 nan 0.000 0.550 70 P HA -0.018 nan 4.420 nan 0.000 0.275 70 P C 0.047 177.402 177.300 0.092 0.000 1.228 70 P CA -0.144 63.013 63.100 0.095 0.000 0.786 70 P CB 1.175 32.919 31.700 0.073 0.000 0.927 71 E N 0.806 121.047 120.200 0.069 0.000 2.118 71 E HA -0.151 4.199 4.350 0.000 0.000 0.195 71 E C 0.821 177.450 176.600 0.049 0.000 0.992 71 E CA 1.474 57.912 56.400 0.063 0.000 0.804 71 E CB 0.269 29.990 29.700 0.035 0.000 0.741 71 E HN 0.644 nan 8.360 nan 0.000 0.458 72 Q N -1.373 118.446 119.800 0.032 0.000 2.527 72 Q HA 0.468 4.808 4.340 0.000 0.000 0.280 72 Q C -1.055 174.946 176.000 0.002 0.000 0.977 72 Q CA -0.893 54.918 55.803 0.013 0.000 0.837 72 Q CB 1.898 30.635 28.738 -0.002 0.000 1.454 72 Q HN -0.285 nan 8.270 nan 0.000 0.387 73 K N 1.023 121.412 120.400 -0.019 0.000 2.502 73 K HA 0.623 4.943 4.320 0.000 0.000 0.257 73 K C -1.493 175.068 176.600 -0.065 0.000 0.938 73 K CA -0.783 55.480 56.287 -0.041 0.000 0.819 73 K CB 2.827 35.292 32.500 -0.059 0.000 1.333 73 K HN 0.540 nan 8.250 nan 0.000 0.434 74 V N 2.403 122.274 119.914 -0.073 0.000 2.448 74 V HA 0.457 4.577 4.120 0.000 0.000 0.295 74 V C -0.529 175.493 176.094 -0.121 0.000 1.025 74 V CA -0.860 61.390 62.300 -0.083 0.000 0.859 74 V CB 1.806 33.597 31.823 -0.053 0.000 0.988 74 V HN 0.426 nan 8.190 nan 0.000 0.431 75 V N 3.318 123.140 119.914 -0.153 0.000 2.638 75 V HA 0.464 4.584 4.120 0.000 0.000 0.306 75 V C 0.045 176.052 176.094 -0.145 0.000 1.052 75 V CA -0.461 61.701 62.300 -0.230 0.000 0.885 75 V CB 2.541 34.115 31.823 -0.415 0.000 0.999 75 V HN 0.881 nan 8.190 nan 0.000 0.424 76 T N 4.260 118.741 114.554 -0.121 0.000 2.744 76 T HA 0.560 4.910 4.350 0.000 0.000 0.291 76 T C -0.368 174.269 174.700 -0.105 0.000 0.957 76 T CA -0.247 61.812 62.100 -0.070 0.000 1.002 76 T CB 1.087 69.930 68.868 -0.043 0.000 0.919 76 T HN 0.391 nan 8.240 nan 0.000 0.468 77 V N 3.647 123.520 119.914 -0.068 0.000 2.443 77 V HA 0.662 4.782 4.120 0.000 0.000 0.293 77 V C 1.079 177.215 176.094 0.069 0.000 1.021 77 V CA -0.204 62.029 62.300 -0.112 0.000 0.848 77 V CB 0.677 32.395 31.823 -0.176 0.000 0.998 77 V HN 1.169 nan 8.190 nan 0.000 0.424 78 G N 4.901 113.741 108.800 0.068 0.000 2.660 78 G HA2 -0.365 3.596 3.960 0.000 0.000 0.321 78 G HA3 -0.365 3.596 3.960 0.000 0.000 0.321 78 G C 0.646 175.567 174.900 0.035 0.000 1.246 78 G CA 1.123 46.279 45.100 0.092 0.000 1.000 78 G HN 0.673 nan 8.290 nan 0.000 0.550 79 Q N 0.004 119.786 119.800 -0.029 0.000 2.403 79 Q HA 0.386 4.727 4.340 0.000 0.000 0.203 79 Q C -0.110 175.661 176.000 -0.383 0.000 0.932 79 Q CA 0.031 55.678 55.803 -0.260 0.000 0.945 79 Q CB 0.228 28.712 28.738 -0.423 0.000 1.045 79 Q HN 0.364 nan 8.270 nan 0.000 0.511 80 F N 0.751 120.693 119.950 -0.013 0.000 2.469 80 F HA 0.355 4.882 4.527 0.000 0.000 0.332 80 F C 0.229 176.012 175.800 -0.030 0.000 1.103 80 F CA -1.022 56.976 58.000 -0.003 0.000 0.979 80 F CB 1.236 40.246 39.000 0.016 0.000 1.137 80 F HN -0.359 nan 8.300 nan 0.000 0.463 81 K N 4.711 125.195 120.400 0.140 0.000 2.201 81 K HA 0.592 4.912 4.320 0.000 0.000 0.278 81 K C -0.805 175.822 176.600 0.044 0.000 1.027 81 K CA -0.325 55.994 56.287 0.054 0.000 0.909 81 K CB 1.499 34.013 32.500 0.023 0.000 1.062 81 K HN 0.557 nan 8.250 nan 0.000 0.465 82 I N 1.494 122.054 120.570 -0.017 0.000 2.466 82 I HA 0.260 4.430 4.170 0.000 0.000 0.289 82 I C 0.332 176.396 176.117 -0.087 0.000 1.026 82 I CA -0.909 60.358 61.300 -0.055 0.000 1.078 82 I CB 2.074 40.038 38.000 -0.061 0.000 1.249 82 I HN 0.616 nan 8.210 nan 0.000 0.429 83 G N 6.162 114.894 108.800 -0.113 0.000 2.343 83 G HA2 0.626 4.586 3.960 0.000 0.000 0.319 83 G HA3 0.626 4.586 3.960 0.000 0.000 0.319 83 G C -1.405 173.425 174.900 -0.117 0.000 1.126 83 G CA -0.319 44.709 45.100 -0.120 0.000 0.889 83 G HN 0.398 nan 8.290 nan 0.000 0.457 84 L N 3.161 124.332 121.223 -0.086 0.000 2.439 84 L HA 0.817 5.157 4.340 0.000 0.000 0.270 84 L C -1.016 175.836 176.870 -0.030 0.000 0.972 84 L CA -0.905 53.901 54.840 -0.055 0.000 0.836 84 L CB 1.613 43.651 42.059 -0.035 0.000 1.255 84 L HN 0.549 nan 8.230 nan 0.000 0.404 85 I N 2.679 123.239 120.570 -0.018 0.000 2.722 85 I HA 0.263 4.433 4.170 0.000 0.000 0.292 85 I C 0.142 176.295 176.117 0.060 0.000 1.267 85 I CA -0.501 60.809 61.300 0.016 0.000 1.036 85 I CB 2.126 40.112 38.000 -0.023 0.000 1.281 85 I HN 0.910 nan 8.210 nan 0.000 0.423 86 H N 5.925 125.021 119.070 0.043 0.000 2.293 86 H HA 0.061 4.617 4.556 0.000 0.000 0.300 86 H C 1.324 176.728 175.328 0.127 0.000 1.082 86 H CA 2.948 59.071 56.048 0.125 0.000 1.308 86 H CB 0.226 30.141 29.762 0.256 0.000 1.375 86 H HN 0.857 nan 8.280 nan 0.000 0.495 87 G N -1.082 107.758 108.800 0.066 0.000 2.192 87 G HA2 -0.280 3.681 3.960 0.000 0.000 0.193 87 G HA3 -0.280 3.681 3.960 0.000 0.000 0.193 87 G C 1.072 175.814 174.900 -0.264 0.000 0.999 87 G CA 0.373 45.435 45.100 -0.064 0.000 0.659 87 G HN 0.759 nan 8.290 nan 0.000 0.503 88 H N 0.360 119.387 119.070 -0.072 0.000 2.546 88 H HA 0.166 4.722 4.556 0.000 0.000 0.277 88 H C 0.841 176.064 175.328 -0.176 0.000 1.004 88 H CA 1.063 56.866 56.048 -0.408 0.000 1.231 88 H CB 0.123 29.939 29.762 0.091 0.000 1.382 88 H HN 0.439 nan 8.280 nan 0.000 0.580 89 Q N 1.852 121.325 119.800 -0.545 0.000 2.274 89 Q HA 0.191 4.531 4.340 0.000 0.000 0.280 89 Q C -0.531 175.407 176.000 -0.103 0.000 1.047 89 Q CA 0.035 55.670 55.803 -0.281 0.000 0.907 89 Q CB 1.521 30.096 28.738 -0.272 0.000 1.171 89 Q HN 0.150 nan 8.270 nan 0.000 0.381 90 V N 5.178 125.076 119.914 -0.027 0.000 2.334 90 V HA 0.313 4.433 4.120 0.000 0.000 0.267 90 V C -0.369 175.732 176.094 0.012 0.000 1.040 90 V CA -0.389 61.917 62.300 0.010 0.000 0.866 90 V CB 0.289 32.133 31.823 0.034 0.000 1.019 90 V HN 0.615 nan 8.190 nan 0.000 0.468 91 I N 7.060 127.644 120.570 0.023 0.000 2.500 91 I HA 0.423 4.593 4.170 0.000 0.000 0.286 91 I C -2.029 174.118 176.117 0.050 0.000 1.063 91 I CA -2.019 59.293 61.300 0.020 0.000 1.062 91 I CB 2.169 40.173 38.000 0.006 0.000 1.223 91 I HN 0.488 nan 8.210 nan 0.000 0.435 92 P HA 0.048 nan 4.420 nan 0.000 0.275 92 P C 0.916 178.275 177.300 0.099 0.000 1.227 92 P CA -0.270 62.880 63.100 0.084 0.000 0.781 92 P CB 1.298 33.035 31.700 0.062 0.000 0.906 93 W N 3.502 124.796 121.300 -0.010 0.000 2.350 93 W HA -0.091 4.569 4.660 0.000 0.000 0.289 93 W C 1.338 177.842 176.519 -0.025 0.000 1.215 93 W CA 1.984 59.314 57.345 -0.024 0.000 1.236 93 W CB -0.706 28.735 29.460 -0.031 0.000 1.130 93 W HN 0.550 nan 8.180 nan 0.000 0.541 94 G N 0.141 109.029 108.800 0.146 0.000 2.848 94 G HA2 -0.179 3.781 3.960 0.000 0.000 0.208 94 G HA3 -0.179 3.781 3.960 0.000 0.000 0.208 94 G C 0.145 175.036 174.900 -0.014 0.000 1.152 94 G CA 0.016 45.165 45.100 0.081 0.000 0.789 94 G HN 0.080 nan 8.290 nan 0.000 0.531 95 D N 1.146 121.515 120.400 -0.052 0.000 2.383 95 D HA 0.098 4.738 4.640 0.000 0.000 0.245 95 D C 1.744 177.963 176.300 -0.136 0.000 1.263 95 D CA -0.376 53.581 54.000 -0.072 0.000 0.936 95 D CB 0.378 41.143 40.800 -0.058 0.000 1.053 95 D HN -0.081 nan 8.370 nan 0.000 0.507 96 M N 2.797 122.329 119.600 -0.114 0.000 2.175 96 M HA -0.044 4.436 4.480 0.000 0.000 0.264 96 M C 2.039 178.256 176.300 -0.138 0.000 1.063 96 M CA 0.695 55.909 55.300 -0.143 0.000 1.119 96 M CB -1.437 31.113 32.600 -0.084 0.000 1.377 96 M HN 0.455 nan 8.290 nan 0.000 0.415 97 A N 0.262 123.024 122.820 -0.096 0.000 1.902 97 A HA -0.115 4.205 4.320 0.000 0.000 0.217 97 A C 2.524 180.050 177.584 -0.096 0.000 1.181 97 A CA 2.158 54.147 52.037 -0.081 0.000 0.623 97 A CB -0.870 18.097 19.000 -0.055 0.000 0.818 97 A HN 0.489 nan 8.150 nan 0.000 0.443 98 S N -0.464 115.172 115.700 -0.107 0.000 2.382 98 S HA -0.138 4.332 4.470 0.000 0.000 0.228 98 S C 1.817 176.316 174.600 -0.168 0.000 1.027 98 S CA 1.436 59.568 58.200 -0.113 0.000 0.991 98 S CB -0.402 62.736 63.200 -0.103 0.000 0.823 98 S HN 0.404 nan 8.310 nan 0.000 0.469 99 L N 1.788 122.854 121.223 -0.263 0.000 2.046 99 L HA -0.003 4.337 4.340 0.000 0.000 0.208 99 L C 2.481 179.182 176.870 -0.281 0.000 1.077 99 L CA 1.720 56.313 54.840 -0.411 0.000 0.747 99 L CB -1.055 40.638 42.059 -0.612 0.000 0.896 99 L HN 0.277 nan 8.230 nan 0.000 0.432 100 A N -0.932 121.773 122.820 -0.192 0.000 1.940 100 A HA -0.209 4.111 4.320 0.000 0.000 0.219 100 A C 2.288 179.823 177.584 -0.081 0.000 1.176 100 A CA 1.953 53.919 52.037 -0.120 0.000 0.631 100 A CB -0.879 18.069 19.000 -0.086 0.000 0.814 100 A HN 0.455 nan 8.150 nan 0.000 0.446 101 L N -1.125 120.053 121.223 -0.075 0.000 2.201 101 L HA -0.115 4.226 4.340 0.000 0.000 0.212 101 L C 2.050 178.910 176.870 -0.017 0.000 1.105 101 L CA 0.383 55.199 54.840 -0.040 0.000 0.775 101 L CB -0.195 41.842 42.059 -0.038 0.000 0.913 101 L HN 0.280 nan 8.230 nan 0.000 0.440 102 L N -0.821 120.381 121.223 -0.034 0.000 2.395 102 L HA -0.083 4.258 4.340 0.000 0.000 0.218 102 L C 2.467 179.411 176.870 0.123 0.000 1.130 102 L CA 1.215 56.090 54.840 0.058 0.000 0.826 102 L CB -0.860 41.202 42.059 0.004 0.000 0.941 102 L HN 0.269 nan 8.230 nan 0.000 0.451 103 Q N -0.253 119.556 119.800 0.014 0.000 2.112 103 Q HA -0.239 4.101 4.340 0.000 0.000 0.206 103 Q C 2.264 178.330 176.000 0.110 0.000 0.987 103 Q CA 1.430 57.262 55.803 0.049 0.000 0.858 103 Q CB -0.269 28.469 28.738 -0.000 0.000 0.905 103 Q HN 0.493 nan 8.270 nan 0.000 0.420 104 R N 0.158 120.701 120.500 0.072 0.000 2.117 104 R HA -0.152 4.188 4.340 0.000 0.000 0.243 104 R C 2.216 178.553 176.300 0.061 0.000 1.143 104 R CA 1.119 57.252 56.100 0.055 0.000 0.968 104 R CB -0.024 30.293 30.300 0.028 0.000 0.863 104 R HN 0.295 nan 8.270 nan 0.000 0.444 105 Q N -0.986 118.870 119.800 0.095 0.000 2.269 105 Q HA -0.014 4.326 4.340 0.000 0.000 0.201 105 Q C 1.667 177.636 176.000 -0.051 0.000 0.946 105 Q CA 1.062 56.877 55.803 0.021 0.000 0.877 105 Q CB 0.189 28.936 28.738 0.015 0.000 0.963 105 Q HN 0.300 nan 8.270 nan 0.000 0.472 106 F N 0.604 120.556 119.950 0.004 0.000 2.473 106 F HA -0.007 4.520 4.527 0.001 0.000 0.294 106 F C 1.076 176.889 175.800 0.021 0.000 1.103 106 F CA 0.283 58.299 58.000 0.027 0.000 1.442 106 F CB 0.284 39.324 39.000 0.067 0.000 1.097 106 F HN -0.074 nan 8.300 nan 0.000 0.547 107 D N 1.225 121.723 120.400 0.163 0.000 2.845 107 D HA 0.227 4.867 4.640 0.000 0.000 0.235 107 D C -0.687 175.645 176.300 0.053 0.000 1.158 107 D CA 0.394 54.459 54.000 0.107 0.000 0.990 107 D CB -0.131 40.723 40.800 0.090 0.000 1.094 107 D HN -0.149 nan 8.370 nan 0.000 0.486 108 V N 1.524 121.454 119.914 0.026 0.000 3.078 108 V HA 0.181 4.302 4.120 0.000 0.000 0.311 108 V C 0.581 176.677 176.094 0.004 0.000 1.138 108 V CA -0.737 61.559 62.300 -0.008 0.000 1.007 108 V CB 2.400 34.182 31.823 -0.069 0.000 1.045 108 V HN 0.152 nan 8.190 nan 0.000 0.432 109 D N 1.872 122.307 120.400 0.060 0.000 2.137 109 D HA 0.119 4.759 4.640 0.000 0.000 0.202 109 D C 0.290 176.606 176.300 0.027 0.000 0.970 109 D CA 1.611 55.704 54.000 0.154 0.000 0.837 109 D CB 0.525 41.557 40.800 0.387 0.000 0.981 109 D HN 0.359 nan 8.370 nan 0.000 0.475 110 I N 1.039 121.578 120.570 -0.051 0.000 2.498 110 I HA 0.249 4.419 4.170 0.000 0.000 0.290 110 I C -1.053 174.902 176.117 -0.269 0.000 1.032 110 I CA -0.809 60.378 61.300 -0.188 0.000 1.073 110 I CB 2.306 40.238 38.000 -0.114 0.000 1.251 110 I HN -0.296 nan 8.210 nan 0.000 0.426 111 L N 7.111 128.062 121.223 -0.454 0.000 2.313 111 L HA 0.573 4.913 4.340 0.000 0.000 0.283 111 L C -0.474 176.227 176.870 -0.281 0.000 1.013 111 L CA -0.075 54.520 54.840 -0.409 0.000 0.816 111 L CB 1.556 43.264 42.059 -0.584 0.000 1.236 111 L HN 0.407 nan 8.230 nan 0.000 0.419 112 I N 2.539 123.003 120.570 -0.176 0.000 2.466 112 I HA 0.636 4.806 4.170 0.000 0.000 0.289 112 I C -0.315 175.756 176.117 -0.078 0.000 1.026 112 I CA -0.188 61.051 61.300 -0.102 0.000 1.078 112 I CB 1.905 39.869 38.000 -0.060 0.000 1.249 112 I HN 0.700 nan 8.210 nan 0.000 0.429 113 S N 3.212 118.880 115.700 -0.054 0.000 2.685 113 S HA 0.870 5.341 4.470 0.000 0.000 0.282 113 S C -0.264 174.318 174.600 -0.030 0.000 1.159 113 S CA -0.531 57.645 58.200 -0.039 0.000 0.833 113 S CB 1.961 65.133 63.200 -0.046 0.000 1.151 113 S HN 0.681 nan 8.310 nan 0.000 0.485 114 G N -0.769 107.978 108.800 -0.088 0.000 3.414 114 G HA2 0.490 4.450 3.960 0.000 0.000 0.189 114 G HA3 0.490 4.450 3.960 0.000 0.000 0.189 114 G C 0.349 175.222 174.900 -0.044 0.000 1.329 114 G CA 0.778 45.815 45.100 -0.105 0.000 0.851 114 G HN 1.526 nan 8.290 nan 0.000 0.671 115 H N -1.612 117.306 119.070 -0.254 0.000 4.923 115 H HA -0.349 4.208 4.556 0.000 0.000 0.073 115 H C 1.985 177.447 175.328 0.223 0.000 0.574 115 H CA 4.063 60.126 56.048 0.024 0.000 1.046 115 H CB -1.558 28.214 29.762 0.017 0.000 0.465 115 H HN 0.758 nan 8.280 nan 0.000 0.757 116 T N -2.502 112.090 114.554 0.064 0.000 3.023 116 T HA -0.039 4.311 4.350 0.000 0.000 0.266 116 T C 0.969 175.730 174.700 0.102 0.000 1.093 116 T CA 1.328 63.420 62.100 -0.013 0.000 1.129 116 T CB -0.452 68.454 68.868 0.062 0.000 0.899 116 T HN 0.876 nan 8.240 nan 0.000 0.491 117 H N 0.865 119.938 119.070 0.006 0.000 3.047 117 H HA -0.103 4.453 4.556 0.001 0.000 0.263 117 H C -0.674 174.708 175.328 0.089 0.000 1.168 117 H CA 0.561 56.644 56.048 0.059 0.000 1.152 117 H CB -1.400 28.390 29.762 0.047 0.000 1.278 117 H HN 0.501 nan 8.280 nan 0.000 0.339 118 K N 1.224 121.732 120.400 0.181 0.000 2.358 118 K HA 0.280 4.600 4.320 0.000 0.000 0.260 118 K C 0.071 176.742 176.600 0.120 0.000 0.956 118 K CA -0.717 55.655 56.287 0.141 0.000 0.834 118 K CB 1.637 34.174 32.500 0.061 0.000 1.102 118 K HN 0.082 nan 8.250 nan 0.000 0.431 119 F N 1.160 121.154 119.950 0.073 0.000 2.450 119 F HA 0.291 4.819 4.527 0.001 0.000 0.339 119 F C -0.336 175.497 175.800 0.055 0.000 1.146 119 F CA -0.044 57.990 58.000 0.057 0.000 1.267 119 F CB 0.751 39.782 39.000 0.051 0.000 1.178 119 F HN 0.473 nan 8.300 nan 0.000 0.585 120 E N 2.020 122.091 120.200 -0.215 0.000 2.321 120 E HA 0.654 5.004 4.350 0.000 0.000 0.278 120 E C -1.698 174.883 176.600 -0.031 0.000 0.902 120 E CA -1.213 55.008 56.400 -0.297 0.000 0.758 120 E CB 2.050 31.689 29.700 -0.102 0.000 1.213 120 E HN 0.898 nan 8.360 nan 0.000 0.426 121 A N 3.038 125.857 122.820 -0.001 0.000 2.476 121 A HA 0.708 5.028 4.320 0.000 0.000 0.280 121 A C -1.356 176.139 177.584 -0.149 0.000 1.081 121 A CA -0.631 51.379 52.037 -0.046 0.000 0.753 121 A CB 0.058 19.228 19.000 0.284 0.000 1.248 121 A HN 0.531 nan 8.150 nan 0.000 0.424 122 F N -0.150 119.375 119.950 -0.708 0.000 2.686 122 F HA 0.780 5.307 4.527 0.000 0.000 0.311 122 F C -0.784 174.508 175.800 -0.846 0.000 1.128 122 F CA -0.918 56.736 58.000 -0.578 0.000 0.946 122 F CB 1.075 39.906 39.000 -0.282 0.000 1.336 122 F HN 0.519 nan 8.300 nan 0.000 0.457 123 E N 1.385 121.618 120.200 0.055 0.000 2.231 123 E HA 0.325 4.676 4.350 0.000 0.000 0.277 123 E C -1.714 175.128 176.600 0.403 0.000 0.999 123 E CA -0.568 55.961 56.400 0.216 0.000 0.827 123 E CB 0.901 30.834 29.700 0.388 0.000 1.101 123 E HN 0.777 nan 8.360 nan 0.000 0.393 124 H N 4.136 123.384 119.070 0.297 0.000 3.083 124 H HA 0.063 4.619 4.556 0.000 0.000 0.339 124 H C -0.911 174.570 175.328 0.254 0.000 1.020 124 H CA -0.301 55.892 56.048 0.243 0.000 1.360 124 H CB 0.877 30.752 29.762 0.188 0.000 1.811 124 H HN 0.743 nan 8.280 nan 0.000 0.493 125 E N 3.510 123.657 120.200 -0.087 0.000 2.199 125 E HA -0.324 4.026 4.350 0.000 0.000 0.208 125 E C 0.350 177.068 176.600 0.197 0.000 1.310 125 E CA 1.149 57.571 56.400 0.037 0.000 0.709 125 E CB -1.218 28.514 29.700 0.054 0.000 1.127 125 E HN 0.855 nan 8.360 nan 0.000 0.354 126 N N -1.111 117.736 118.700 0.244 0.000 2.948 126 N HA -0.188 4.552 4.740 0.000 0.000 0.239 126 N C -0.758 174.995 175.510 0.405 0.000 0.954 126 N CA 2.004 55.254 53.050 0.333 0.000 0.941 126 N CB -0.355 38.266 38.487 0.222 0.000 1.101 126 N HN 0.474 nan 8.380 nan 0.000 0.579 127 K N -0.707 119.870 120.400 0.295 0.000 2.350 127 K HA 0.569 4.889 4.320 0.000 0.000 0.241 127 K C -0.998 175.532 176.600 -0.117 0.000 0.994 127 K CA -0.691 55.661 56.287 0.109 0.000 0.839 127 K CB 1.409 33.964 32.500 0.092 0.000 1.244 127 K HN 0.015 nan 8.250 nan 0.000 0.443 128 F N 1.191 120.777 119.950 -0.608 0.000 2.508 128 F HA 0.435 4.962 4.527 0.000 0.000 0.325 128 F C -1.314 174.106 175.800 -0.632 0.000 1.090 128 F CA -0.529 57.100 58.000 -0.618 0.000 0.945 128 F CB 1.105 39.556 39.000 -0.916 0.000 1.156 128 F HN 0.351 nan 8.300 nan 0.000 0.463 129 Y N 5.654 125.302 120.300 -1.085 0.000 2.331 129 Y HA 0.642 5.192 4.550 0.000 0.000 0.334 129 Y C -0.602 174.826 175.900 -0.786 0.000 0.960 129 Y CA -0.891 56.659 58.100 -0.917 0.000 1.130 129 Y CB 1.561 39.159 38.460 -1.437 0.000 1.164 129 Y HN 0.300 nan 8.280 nan 0.000 0.458 130 I N 3.567 123.978 120.570 -0.265 0.000 2.498 130 I HA 0.326 4.496 4.170 0.000 0.000 0.290 130 I C -0.885 175.204 176.117 -0.048 0.000 1.032 130 I CA -0.853 60.383 61.300 -0.106 0.000 1.073 130 I CB 1.915 39.930 38.000 0.024 0.000 1.251 130 I HN 0.525 nan 8.210 nan 0.000 0.426 131 N N 8.018 126.721 118.700 0.005 0.000 2.442 131 N HA 0.380 5.120 4.740 0.000 0.000 0.274 131 N C -2.191 173.396 175.510 0.129 0.000 1.002 131 N CA -2.206 50.874 53.050 0.049 0.000 0.910 131 N CB 2.531 41.042 38.487 0.040 0.000 1.244 131 N HN 0.251 nan 8.380 nan 0.000 0.492 132 P HA 0.127 nan 4.420 nan 0.000 0.245 132 P C 0.735 178.139 177.300 0.173 0.000 1.212 132 P CA 0.525 63.712 63.100 0.146 0.000 0.774 132 P CB 0.090 31.860 31.700 0.117 0.000 0.999 133 G N 0.626 109.531 108.800 0.175 0.000 2.601 133 G HA2 -0.226 3.734 3.960 0.000 0.000 0.252 133 G HA3 -0.226 3.734 3.960 0.000 0.000 0.252 133 G C -0.467 174.476 174.900 0.071 0.000 1.294 133 G CA -0.029 45.168 45.100 0.163 0.000 0.912 133 G HN 0.477 nan 8.290 nan 0.000 0.574 134 S N -0.031 115.688 115.700 0.031 0.000 2.429 134 S HA 0.650 5.120 4.470 0.000 0.000 0.302 134 S C 1.348 176.009 174.600 0.102 0.000 1.115 134 S CA 0.531 58.691 58.200 -0.067 0.000 1.095 134 S CB 1.141 64.179 63.200 -0.270 0.000 0.987 134 S HN 2.109 nan 8.310 nan 0.000 0.474 135 A N 3.770 126.665 122.820 0.126 0.000 2.121 135 A HA 0.026 4.347 4.320 0.000 0.000 0.218 135 A C 1.939 179.702 177.584 0.298 0.000 1.154 135 A CA 1.662 53.859 52.037 0.267 0.000 0.679 135 A CB -0.805 18.295 19.000 0.166 0.000 0.795 135 A HN 1.026 nan 8.150 nan 0.000 0.458 136 T N -5.086 109.552 114.554 0.141 0.000 3.054 136 T HA 0.414 4.764 4.350 0.000 0.000 0.255 136 T C 1.255 175.996 174.700 0.068 0.000 1.035 136 T CA 0.935 63.084 62.100 0.081 0.000 0.941 136 T CB 0.074 68.967 68.868 0.041 0.000 1.026 136 T HN 1.580 nan 8.240 nan 0.000 0.533 137 G N 1.790 110.649 108.800 0.099 0.000 2.249 137 G HA2 -0.044 3.916 3.960 0.000 0.000 0.273 137 G HA3 -0.044 3.916 3.960 0.000 0.000 0.273 137 G C 0.331 175.292 174.900 0.101 0.000 1.036 137 G CA -0.061 45.102 45.100 0.105 0.000 0.824 137 G HN 1.205 nan 8.290 nan 0.000 0.504 138 A N -0.280 122.582 122.820 0.071 0.000 2.483 138 A HA 0.554 4.874 4.320 0.000 0.000 0.238 138 A C 0.660 178.328 177.584 0.141 0.000 1.070 138 A CA 0.263 52.317 52.037 0.029 0.000 0.770 138 A CB 0.072 19.044 19.000 -0.046 0.000 1.008 138 A HN 1.744 nan 8.150 nan 0.000 0.497 139 Y N 1.419 121.750 120.300 0.053 0.000 2.550 139 Y HA 0.429 4.979 4.550 0.000 0.000 0.343 139 Y C 0.277 176.092 175.900 -0.142 0.000 1.245 139 Y CA -0.826 57.267 58.100 -0.012 0.000 1.462 139 Y CB 0.282 38.707 38.460 -0.059 0.000 1.340 139 Y HN 0.657 nan 8.280 nan 0.000 0.604 140 N N 0.548 119.233 118.700 -0.025 0.000 2.518 140 N HA 0.492 5.232 4.740 0.000 0.000 0.284 140 N C 0.776 176.287 175.510 0.001 0.000 1.230 140 N CA -0.103 52.768 53.050 -0.299 0.000 0.941 140 N CB 1.678 39.897 38.487 -0.446 0.000 1.219 140 N HN 0.884 nan 8.380 nan 0.000 0.560 141 A N 0.761 123.557 122.820 -0.039 0.000 1.903 141 A HA -0.166 4.154 4.320 0.000 0.000 0.219 141 A C 2.065 179.654 177.584 0.008 0.000 1.191 141 A CA 1.386 53.441 52.037 0.031 0.000 0.638 141 A CB -0.878 18.154 19.000 0.052 0.000 0.823 141 A HN 0.627 nan 8.150 nan 0.000 0.451 142 L N -1.655 119.555 121.223 -0.021 0.000 2.023 142 L HA 0.021 4.361 4.340 0.000 0.000 0.205 142 L C 1.201 178.067 176.870 -0.007 0.000 1.073 142 L CA 1.253 56.086 54.840 -0.012 0.000 0.745 142 L CB -0.275 41.774 42.059 -0.017 0.000 0.900 142 L HN 0.503 nan 8.230 nan 0.000 0.435 143 E N -2.418 117.783 120.200 0.001 0.000 2.392 143 E HA 0.225 4.575 4.350 0.000 0.000 0.269 143 E C -0.278 176.355 176.600 0.054 0.000 0.924 143 E CA -0.239 56.173 56.400 0.020 0.000 0.784 143 E CB 2.569 32.287 29.700 0.030 0.000 1.292 143 E HN -0.188 nan 8.360 nan 0.000 0.447 144 T N 0.021 114.602 114.554 0.046 0.000 2.987 144 T HA 0.126 4.476 4.350 0.000 0.000 0.248 144 T C 0.303 175.051 174.700 0.080 0.000 0.997 144 T CA -0.015 62.118 62.100 0.056 0.000 1.013 144 T CB 0.192 69.051 68.868 -0.015 0.000 1.077 144 T HN 0.300 nan 8.240 nan 0.000 0.483 145 N N 1.870 120.610 118.700 0.066 0.000 2.671 145 N HA 0.310 5.050 4.740 0.000 0.000 0.303 145 N C -0.574 174.985 175.510 0.083 0.000 1.351 145 N CA -0.029 53.060 53.050 0.066 0.000 0.991 145 N CB 0.761 39.276 38.487 0.045 0.000 1.307 145 N HN 0.409 nan 8.380 nan 0.000 0.512 146 I N 1.191 121.827 120.570 0.109 0.000 2.648 146 I HA 0.053 4.224 4.170 0.000 0.000 0.284 146 I C 0.666 176.858 176.117 0.126 0.000 1.153 146 I CA -0.041 61.339 61.300 0.133 0.000 1.426 146 I CB 0.832 38.939 38.000 0.179 0.000 1.381 146 I HN -0.018 nan 8.210 nan 0.000 0.571 147 I N 8.776 129.430 120.570 0.139 0.000 2.352 147 I HA 0.189 4.360 4.170 0.000 0.000 0.290 147 I C -1.994 174.229 176.117 0.177 0.000 1.036 147 I CA -1.765 59.617 61.300 0.137 0.000 1.336 147 I CB 0.488 38.572 38.000 0.140 0.000 1.407 147 I HN 0.302 nan 8.210 nan 0.000 0.497 148 P HA 0.073 nan 4.420 nan 0.000 0.265 148 P C -0.834 176.765 177.300 0.499 0.000 1.193 148 P CA -0.040 63.236 63.100 0.293 0.000 0.765 148 P CB 0.633 32.424 31.700 0.153 0.000 0.823 149 S N 2.102 118.067 115.700 0.443 0.000 2.579 149 S HA 0.902 5.373 4.470 0.000 0.000 0.272 149 S C -0.938 173.740 174.600 0.131 0.000 1.141 149 S CA -0.767 57.565 58.200 0.221 0.000 0.843 149 S CB 1.552 64.791 63.200 0.065 0.000 1.122 149 S HN 0.467 nan 8.310 nan 0.000 0.468 150 F N -1.375 118.417 119.950 -0.264 0.000 2.779 150 F HA 0.894 5.420 4.527 -0.000 0.000 0.316 150 F C -2.136 173.638 175.800 -0.043 0.000 1.164 150 F CA -1.218 56.676 58.000 -0.177 0.000 0.924 150 F CB 0.848 39.671 39.000 -0.295 0.000 1.348 150 F HN 0.550 nan 8.300 nan 0.000 0.467 151 V N 2.128 122.026 119.914 -0.027 0.000 2.876 151 V HA 0.593 4.713 4.120 0.000 0.000 0.312 151 V C -0.869 175.313 176.094 0.147 0.000 1.085 151 V CA -0.820 61.467 62.300 -0.021 0.000 0.945 151 V CB 2.086 33.943 31.823 0.055 0.000 1.017 151 V HN 0.759 nan 8.190 nan 0.000 0.428 152 L N 4.456 125.794 121.223 0.192 0.000 2.362 152 L HA 0.639 4.979 4.340 0.000 0.000 0.275 152 L C -0.551 176.447 176.870 0.214 0.000 0.998 152 L CA -0.378 54.604 54.840 0.236 0.000 0.820 152 L CB 1.916 44.143 42.059 0.279 0.000 1.270 152 L HN 0.480 nan 8.230 nan 0.000 0.415 153 M N 2.872 122.550 119.600 0.131 0.000 2.227 153 M HA 0.295 4.775 4.480 0.000 0.000 0.335 153 M C -1.083 175.267 176.300 0.082 0.000 1.053 153 M CA -0.508 54.825 55.300 0.055 0.000 0.973 153 M CB 1.796 34.375 32.600 -0.035 0.000 1.623 153 M HN 0.344 nan 8.290 nan 0.000 0.434 154 D N 4.683 125.137 120.400 0.089 0.000 2.454 154 D HA 0.443 5.083 4.640 0.000 0.000 0.225 154 D C -1.140 175.175 176.300 0.025 0.000 1.081 154 D CA -0.181 53.879 54.000 0.100 0.000 0.864 154 D CB 0.587 41.514 40.800 0.211 0.000 1.040 154 D HN 0.503 nan 8.370 nan 0.000 0.517 155 I N 3.373 123.962 120.570 0.031 0.000 2.336 155 I HA 0.258 4.428 4.170 0.000 0.000 0.292 155 I C 0.029 176.196 176.117 0.083 0.000 0.991 155 I CA -0.496 60.822 61.300 0.031 0.000 1.227 155 I CB 1.203 39.226 38.000 0.039 0.000 1.366 155 I HN 0.148 nan 8.210 nan 0.000 0.466 156 Q N 5.591 125.447 119.800 0.094 0.000 2.350 156 Q HA 0.564 4.904 4.340 0.000 0.000 0.255 156 Q C 0.198 176.253 176.000 0.092 0.000 0.951 156 Q CA -0.431 55.421 55.803 0.081 0.000 0.751 156 Q CB 2.328 31.095 28.738 0.049 0.000 1.296 156 Q HN 0.917 nan 8.270 nan 0.000 0.453 157 A N 2.324 125.194 122.820 0.083 0.000 5.218 157 A HA -0.330 3.990 4.320 0.000 0.000 0.318 157 A C 1.070 178.686 177.584 0.052 0.000 1.887 157 A CA 2.033 54.093 52.037 0.039 0.000 0.712 157 A CB -1.949 17.055 19.000 0.006 0.000 1.343 157 A HN 1.177 nan 8.150 nan 0.000 0.377 158 S N -0.754 114.945 115.700 -0.001 0.000 2.582 158 S HA 0.492 4.963 4.470 0.000 0.000 0.234 158 S C 0.221 174.892 174.600 0.117 0.000 0.961 158 S CA 0.898 59.074 58.200 -0.040 0.000 0.953 158 S CB -0.197 62.904 63.200 -0.165 0.000 0.800 158 S HN 1.203 nan 8.310 nan 0.000 0.471 159 T N 2.296 116.924 114.554 0.123 0.000 2.779 159 T HA 0.567 4.917 4.350 0.000 0.000 0.280 159 T C -0.523 174.176 174.700 -0.002 0.000 0.987 159 T CA -0.482 61.628 62.100 0.017 0.000 0.966 159 T CB 1.645 70.502 68.868 -0.019 0.000 0.933 159 T HN 0.129 nan 8.240 nan 0.000 0.442 160 V N 3.892 123.722 119.914 -0.140 0.000 2.435 160 V HA 0.441 4.562 4.120 0.000 0.000 0.290 160 V C -0.059 175.890 176.094 -0.241 0.000 1.030 160 V CA -0.806 61.345 62.300 -0.249 0.000 0.881 160 V CB 1.670 33.237 31.823 -0.427 0.000 0.983 160 V HN 0.695 nan 8.190 nan 0.000 0.445 161 V N 3.796 123.581 119.914 -0.215 0.000 2.347 161 V HA 0.346 4.467 4.120 0.000 0.000 0.280 161 V C 0.363 176.231 176.094 -0.377 0.000 1.021 161 V CA -0.270 61.840 62.300 -0.317 0.000 0.847 161 V CB 1.589 33.238 31.823 -0.290 0.000 0.990 161 V HN 0.945 nan 8.190 nan 0.000 0.444 162 T N 5.491 119.789 114.554 -0.427 0.000 2.771 162 T HA 0.522 4.872 4.350 0.000 0.000 0.291 162 T C -0.746 173.737 174.700 -0.362 0.000 0.954 162 T CA 0.067 61.999 62.100 -0.280 0.000 1.045 162 T CB 0.191 68.951 68.868 -0.179 0.000 0.917 162 T HN 0.446 nan 8.240 nan 0.000 0.484 163 Y N 1.896 122.128 120.300 -0.115 0.000 2.334 163 Y HA 0.463 5.014 4.550 0.001 0.000 0.336 163 Y C 0.063 175.744 175.900 -0.364 0.000 0.960 163 Y CA -1.049 56.890 58.100 -0.267 0.000 1.164 163 Y CB 1.050 39.340 38.460 -0.284 0.000 1.155 163 Y HN 0.294 nan 8.280 nan 0.000 0.478 164 V N 5.037 124.763 119.914 -0.315 0.000 2.364 164 V HA 0.207 4.327 4.120 0.000 0.000 0.272 164 V C -0.744 174.976 176.094 -0.622 0.000 1.036 164 V CA -1.006 61.046 62.300 -0.414 0.000 0.880 164 V CB -0.127 31.427 31.823 -0.448 0.000 0.991 164 V HN 0.535 nan 8.190 nan 0.000 0.460 165 Y N 3.634 123.559 120.300 -0.625 0.000 2.326 165 Y HA 0.574 5.124 4.550 -0.000 0.000 0.337 165 Y C 0.507 176.199 175.900 -0.347 0.000 1.023 165 Y CA -0.354 57.409 58.100 -0.563 0.000 1.143 165 Y CB 1.154 39.013 38.460 -1.001 0.000 1.183 165 Y HN 0.556 nan 8.280 nan 0.000 0.485 166 Q N 2.798 122.625 119.800 0.046 0.000 2.375 166 Q HA 0.459 4.800 4.340 0.000 0.000 0.271 166 Q C -1.249 174.939 176.000 0.314 0.000 1.074 166 Q CA -0.935 54.974 55.803 0.177 0.000 0.808 166 Q CB 2.898 31.619 28.738 -0.028 0.000 1.327 166 Q HN 0.627 nan 8.270 nan 0.000 0.441 167 L N 4.362 125.774 121.223 0.316 0.000 2.315 167 L HA 0.452 4.792 4.340 0.000 0.000 0.278 167 L C -1.193 175.711 176.870 0.056 0.000 1.088 167 L CA -0.268 54.627 54.840 0.091 0.000 0.899 167 L CB 0.307 42.242 42.059 -0.206 0.000 1.277 167 L HN 0.585 nan 8.230 nan 0.000 0.431 168 I N 4.193 124.797 120.570 0.058 0.000 2.359 168 I HA 0.422 4.593 4.170 0.000 0.000 0.284 168 I C 0.958 177.092 176.117 0.028 0.000 1.018 168 I CA 0.030 61.356 61.300 0.044 0.000 1.173 168 I CB 1.372 39.401 38.000 0.048 0.000 1.326 168 I HN 0.753 nan 8.210 nan 0.000 0.462 169 G N 5.348 114.159 108.800 0.018 0.000 2.536 169 G HA2 -0.284 3.676 3.960 0.000 0.000 0.280 169 G HA3 -0.284 3.676 3.960 0.000 0.000 0.280 169 G C 0.600 175.501 174.900 0.001 0.000 1.152 169 G CA 0.391 45.498 45.100 0.010 0.000 0.970 169 G HN 0.540 nan 8.290 nan 0.000 0.549 170 D N 1.556 121.960 120.400 0.006 0.000 2.354 170 D HA 0.150 4.790 4.640 0.000 0.000 0.209 170 D C -0.054 176.253 176.300 0.012 0.000 1.015 170 D CA 0.646 54.647 54.000 0.002 0.000 0.867 170 D CB 0.093 40.896 40.800 0.004 0.000 0.933 170 D HN 0.338 nan 8.370 nan 0.000 0.520 171 D N -0.044 120.372 120.400 0.025 0.000 2.269 171 D HA 0.216 4.857 4.640 0.000 0.000 0.244 171 D C -0.133 176.212 176.300 0.074 0.000 0.992 171 D CA -0.585 53.442 54.000 0.045 0.000 0.894 171 D CB 2.775 43.599 40.800 0.041 0.000 1.248 171 D HN -0.289 nan 8.370 nan 0.000 0.468 172 V N 2.237 122.221 119.914 0.116 0.000 2.455 172 V HA 0.159 4.279 4.120 0.000 0.000 0.273 172 V C 0.556 176.723 176.094 0.122 0.000 1.045 172 V CA -0.239 62.175 62.300 0.191 0.000 0.976 172 V CB 0.457 32.459 31.823 0.298 0.000 0.993 172 V HN 0.230 nan 8.190 nan 0.000 0.475 173 K N 3.884 124.335 120.400 0.085 0.000 2.138 173 K HA 0.725 5.045 4.320 0.000 0.000 0.263 173 K C -1.198 175.349 176.600 -0.087 0.000 0.965 173 K CA -0.682 55.609 56.287 0.007 0.000 0.868 173 K CB 2.346 34.845 32.500 -0.002 0.000 1.083 173 K HN 0.434 nan 8.250 nan 0.000 0.443 174 V N 1.952 121.779 119.914 -0.144 0.000 2.531 174 V HA 0.275 4.395 4.120 0.000 0.000 0.301 174 V C -0.298 175.677 176.094 -0.199 0.000 1.034 174 V CA -0.877 61.236 62.300 -0.311 0.000 0.865 174 V CB 1.615 33.225 31.823 -0.356 0.000 0.995 174 V HN 0.740 nan 8.190 nan 0.000 0.424 175 E N 3.392 123.456 120.200 -0.227 0.000 2.191 175 E HA 0.543 4.893 4.350 0.000 0.000 0.274 175 E C -0.759 175.754 176.600 -0.145 0.000 0.948 175 E CA -0.837 55.486 56.400 -0.129 0.000 0.802 175 E CB 1.928 31.577 29.700 -0.085 0.000 1.137 175 E HN 0.561 nan 8.360 nan 0.000 0.397 176 R N 4.865 125.291 120.500 -0.124 0.000 2.439 176 R HA 0.454 4.794 4.340 0.000 0.000 0.310 176 R C -1.118 175.082 176.300 -0.166 0.000 0.955 176 R CA -0.458 55.493 56.100 -0.249 0.000 0.853 176 R CB 0.679 30.858 30.300 -0.202 0.000 1.171 176 R HN 0.497 nan 8.270 nan 0.000 0.449 177 I N 3.247 123.700 120.570 -0.195 0.000 2.478 177 I HA 0.291 4.461 4.170 0.000 0.000 0.287 177 I C -0.184 175.847 176.117 -0.143 0.000 1.042 177 I CA -0.799 60.466 61.300 -0.059 0.000 1.067 177 I CB 2.132 40.211 38.000 0.131 0.000 1.233 177 I HN 0.425 nan 8.210 nan 0.000 0.431 178 E N 5.093 125.247 120.200 -0.076 0.000 2.227 178 E HA 0.272 4.622 4.350 0.000 0.000 0.282 178 E C -1.688 174.922 176.600 0.017 0.000 1.015 178 E CA -0.456 55.896 56.400 -0.081 0.000 0.823 178 E CB 2.459 32.134 29.700 -0.042 0.000 1.081 178 E HN 0.424 nan 8.360 nan 0.000 0.396 179 Y N 2.880 123.051 120.300 -0.215 0.000 2.406 179 Y HA 0.325 4.875 4.550 0.000 0.000 0.340 179 Y C -1.284 174.586 175.900 -0.050 0.000 0.975 179 Y CA -0.913 57.109 58.100 -0.130 0.000 1.056 179 Y CB 1.135 39.389 38.460 -0.345 0.000 1.210 179 Y HN 0.228 nan 8.280 nan 0.000 0.448 180 K N 5.994 126.145 120.400 -0.415 0.000 2.463 180 K HA 0.273 4.594 4.320 0.000 0.000 0.255 180 K C -1.133 175.116 176.600 -0.585 0.000 0.942 180 K CA -1.116 54.910 56.287 -0.435 0.000 0.814 180 K CB 2.435 34.835 32.500 -0.166 0.000 1.122 180 K HN 0.603 nan 8.250 nan 0.000 0.425 181 K N 2.416 122.450 120.400 -0.609 0.000 2.402 181 K HA 0.123 4.443 4.320 0.000 0.000 0.285 181 K C -0.746 175.775 176.600 -0.131 0.000 1.054 181 K CA 0.711 56.807 56.287 -0.318 0.000 1.001 181 K CB 0.278 32.693 32.500 -0.142 0.000 0.946 181 K HN 0.748 nan 8.250 nan 0.000 0.473 182 S N 0.000 115.681 115.700 -0.032 0.000 2.498 182 S HA 0.000 4.470 4.470 0.000 0.000 0.327 182 S CA 0.000 58.200 58.200 0.001 0.000 1.107 182 S CB 0.000 63.183 63.200 -0.028 0.000 0.593 182 S HN 0.000 nan 8.310 nan 0.000 0.517