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 3nzj_1_U DATA FIRST_RESID 6 DATA SEQUENCE AGYDRHITEF SKSGRLYQVE YAFKATNQNI NSLAVRGKDC TVVISQKKVP DATA SEQUENCE DKLLDPTTVS YIFCISRTIG MVVNGPIPDA RNAALRAKAE AAEFRYKYGY DATA SEQUENCE DMPCDVLAKR MANLSQIYTQ RAYMRPLGVI LTFVSVDELG PSIYKTDPAG DATA SEQUENCE YYVGYKATAT GPKQQEITTN LENHXXXXNX WEKVVEFAIT HMIDALGTEF DATA SEQUENCE SKNDLEVGVA TKDXKFFTLS AENIEERLVA IAEQD 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 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.508 177.584 -0.127 0.000 1.274 6 A CA 0.000 51.990 52.037 -0.078 0.000 0.836 6 A CB 0.000 18.949 19.000 -0.084 0.000 0.831 7 G N -0.929 107.704 108.800 -0.278 0.000 2.653 7 G HA2 0.003 3.963 3.960 -0.000 0.000 0.212 7 G HA3 0.003 3.963 3.960 -0.000 0.000 0.212 7 G C 0.874 175.588 174.900 -0.309 0.000 1.138 7 G CA 1.412 46.346 45.100 -0.276 0.000 0.782 7 G HN 0.476 nan 8.290 nan 0.000 0.535 8 Y N 1.382 121.555 120.300 -0.212 0.000 2.578 8 Y HA 0.013 4.563 4.550 -0.000 0.000 0.297 8 Y C 2.094 177.928 175.900 -0.110 0.000 1.176 8 Y CA -0.155 57.770 58.100 -0.292 0.000 1.315 8 Y CB 0.008 38.379 38.460 -0.149 0.000 1.031 8 Y HN 0.403 nan 8.280 nan 0.000 0.524 9 D N -0.408 120.050 120.400 0.096 0.000 2.378 9 D HA -0.104 4.536 4.640 -0.000 0.000 0.227 9 D C 1.208 177.621 176.300 0.188 0.000 1.012 9 D CA 0.471 54.553 54.000 0.137 0.000 0.905 9 D CB -0.038 40.847 40.800 0.143 0.000 0.895 9 D HN 0.330 nan 8.370 nan 0.000 0.532 10 R N -0.829 119.768 120.500 0.161 0.000 2.437 10 R HA 0.194 4.534 4.340 -0.000 0.000 0.257 10 R C 1.156 177.714 176.300 0.430 0.000 0.927 10 R CA -0.090 56.163 56.100 0.254 0.000 1.078 10 R CB 0.250 30.638 30.300 0.148 0.000 1.161 10 R HN 0.434 nan 8.270 nan 0.000 0.529 11 H N 0.082 119.261 119.070 0.182 0.000 2.557 11 H HA 0.207 4.763 4.556 -0.000 0.000 0.281 11 H C 0.970 176.353 175.328 0.092 0.000 0.990 11 H CA 0.114 56.250 56.048 0.147 0.000 1.278 11 H CB 0.814 30.663 29.762 0.145 0.000 1.451 11 H HN 0.047 nan 8.280 nan 0.000 0.516 12 I N -0.846 119.845 120.570 0.202 0.000 3.067 12 I HA 0.401 4.571 4.170 -0.000 0.000 0.312 12 I C 0.858 177.013 176.117 0.063 0.000 1.073 12 I CA -1.062 60.301 61.300 0.104 0.000 1.016 12 I CB 2.027 40.071 38.000 0.073 0.000 1.227 12 I HN -0.085 nan 8.210 nan 0.000 0.456 13 T N -0.922 113.642 114.554 0.017 0.000 3.768 13 T HA 0.366 4.716 4.350 -0.000 0.000 0.372 13 T C 0.655 175.282 174.700 -0.121 0.000 1.243 13 T CA 0.862 62.935 62.100 -0.046 0.000 0.944 13 T CB 0.274 69.113 68.868 -0.048 0.000 1.883 13 T HN 0.959 nan 8.240 nan 0.000 0.541 14 E N -0.378 119.838 120.200 0.027 0.000 3.948 14 E HA -0.224 4.126 4.350 -0.000 0.000 0.200 14 E C -0.814 175.803 176.600 0.028 0.000 1.198 14 E CA 1.872 58.282 56.400 0.016 0.000 2.232 14 E CB -1.084 28.617 29.700 0.002 0.000 1.824 14 E HN 0.565 nan 8.360 nan 0.000 0.346 15 F N -1.370 118.595 119.950 0.025 0.000 2.641 15 F HA 0.238 4.765 4.527 -0.000 0.000 0.308 15 F C 0.830 176.645 175.800 0.024 0.000 1.105 15 F CA 0.078 58.081 58.000 0.005 0.000 0.964 15 F CB 1.666 40.666 39.000 0.000 0.000 1.294 15 F HN 0.193 nan 8.300 nan 0.000 0.442 16 S N 1.037 116.879 115.700 0.238 0.000 2.433 16 S HA 0.118 4.588 4.470 -0.000 0.000 0.216 16 S C 1.302 175.981 174.600 0.131 0.000 1.031 16 S CA 0.347 58.657 58.200 0.182 0.000 0.931 16 S CB -0.082 63.239 63.200 0.202 0.000 0.875 16 S HN 0.636 nan 8.310 nan 0.000 0.553 17 K N 2.162 122.530 120.400 -0.053 0.000 2.361 17 K HA 0.147 4.467 4.320 -0.000 0.000 0.196 17 K C 1.016 177.607 176.600 -0.014 0.000 1.039 17 K CA 0.625 56.897 56.287 -0.025 0.000 1.001 17 K CB -0.139 32.349 32.500 -0.020 0.000 0.795 17 K HN 0.612 nan 8.250 nan 0.000 0.495 18 S N 1.156 116.852 115.700 -0.007 0.000 3.198 18 S HA -0.232 4.238 4.470 -0.000 0.000 0.308 18 S C 1.143 175.731 174.600 -0.020 0.000 0.601 18 S CA 0.440 58.599 58.200 -0.069 0.000 1.295 18 S CB -2.333 60.756 63.200 -0.184 0.000 0.726 18 S HN 0.540 nan 8.310 nan 0.000 0.338 19 G N 0.222 109.004 108.800 -0.029 0.000 2.485 19 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.315 19 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.315 19 G C 0.247 175.208 174.900 0.103 0.000 0.914 19 G CA 1.043 46.107 45.100 -0.060 0.000 0.889 19 G HN 0.826 nan 8.290 nan 0.000 0.512 20 R N -1.481 119.043 120.500 0.039 0.000 2.787 20 R HA 0.692 5.032 4.340 -0.000 0.000 0.271 20 R C 0.062 176.262 176.300 -0.166 0.000 0.993 20 R CA -0.975 55.044 56.100 -0.135 0.000 0.993 20 R CB 1.260 31.291 30.300 -0.450 0.000 1.155 20 R HN 0.123 nan 8.270 nan 0.000 0.486 21 L N 3.321 124.404 121.223 -0.234 0.000 2.435 21 L HA 0.253 4.593 4.340 -0.000 0.000 0.253 21 L C 0.130 176.844 176.870 -0.260 0.000 1.087 21 L CA -0.380 54.339 54.840 -0.202 0.000 0.950 21 L CB 0.468 42.443 42.059 -0.140 0.000 1.304 21 L HN 0.728 nan 8.230 nan 0.000 0.453 22 Y N 0.155 120.339 120.300 -0.194 0.000 2.139 22 Y HA -0.317 4.233 4.550 -0.000 0.000 0.282 22 Y C 2.520 178.018 175.900 -0.671 0.000 1.179 22 Y CA 1.473 59.272 58.100 -0.502 0.000 1.161 22 Y CB -0.084 38.083 38.460 -0.490 0.000 0.970 22 Y HN 0.540 nan 8.280 nan 0.000 0.511 23 Q N -0.352 119.359 119.800 -0.149 0.000 2.181 23 Q HA -0.150 4.190 4.340 -0.000 0.000 0.205 23 Q C 2.524 178.542 176.000 0.029 0.000 0.980 23 Q CA 1.407 57.199 55.803 -0.018 0.000 0.862 23 Q CB -0.733 28.041 28.738 0.060 0.000 0.905 23 Q HN 0.420 nan 8.270 nan 0.000 0.429 24 V N 0.936 120.859 119.914 0.014 0.000 2.379 24 V HA -0.203 3.917 4.120 -0.000 0.000 0.245 24 V C 2.061 178.304 176.094 0.248 0.000 1.044 24 V CA 1.582 63.957 62.300 0.125 0.000 1.036 24 V CB -0.384 31.511 31.823 0.120 0.000 0.664 24 V HN 0.373 nan 8.190 nan 0.000 0.453 25 E N -0.619 119.635 120.200 0.090 0.000 2.110 25 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 25 E C 2.171 178.972 176.600 0.335 0.000 0.988 25 E CA 1.472 57.955 56.400 0.139 0.000 0.804 25 E CB -0.174 29.513 29.700 -0.021 0.000 0.745 25 E HN 0.647 nan 8.360 nan 0.000 0.458 26 Y N 0.225 120.650 120.300 0.207 0.000 2.373 26 Y HA 0.015 4.565 4.550 -0.000 0.000 0.293 26 Y C 2.287 178.273 175.900 0.143 0.000 1.129 26 Y CA 0.363 58.560 58.100 0.161 0.000 1.226 26 Y CB -0.927 37.612 38.460 0.132 0.000 1.000 26 Y HN 0.024 nan 8.280 nan 0.000 0.549 27 A N -0.576 122.418 122.820 0.289 0.000 1.969 27 A HA -0.143 4.177 4.320 -0.000 0.000 0.218 27 A C 2.011 179.670 177.584 0.124 0.000 1.169 27 A CA 1.005 53.135 52.037 0.155 0.000 0.635 27 A CB -1.231 17.819 19.000 0.083 0.000 0.810 27 A HN 0.344 nan 8.150 nan 0.000 0.445 28 F N -0.065 119.947 119.950 0.102 0.000 2.216 28 F HA -0.114 4.413 4.527 -0.000 0.000 0.300 28 F C 2.264 178.111 175.800 0.079 0.000 1.085 28 F CA 1.798 59.846 58.000 0.080 0.000 1.326 28 F CB 0.044 39.086 39.000 0.070 0.000 1.027 28 F HN 0.056 nan 8.300 nan 0.000 0.497 29 K N 0.362 120.936 120.400 0.291 0.000 2.097 29 K HA -0.036 4.284 4.320 -0.000 0.000 0.205 29 K C 2.125 178.793 176.600 0.113 0.000 1.050 29 K CA 1.131 57.529 56.287 0.185 0.000 0.938 29 K CB -0.741 31.862 32.500 0.172 0.000 0.718 29 K HN 0.142 nan 8.250 nan 0.000 0.442 30 A N 0.106 122.987 122.820 0.101 0.000 2.019 30 A HA -0.156 4.164 4.320 -0.000 0.000 0.219 30 A C 2.057 179.661 177.584 0.033 0.000 1.164 30 A CA 2.185 54.255 52.037 0.055 0.000 0.644 30 A CB -1.202 17.827 19.000 0.049 0.000 0.805 30 A HN 0.537 nan 8.150 nan 0.000 0.449 31 T N -2.339 112.232 114.554 0.029 0.000 2.977 31 T HA -0.097 4.253 4.350 -0.000 0.000 0.271 31 T C 1.258 175.959 174.700 0.001 0.000 1.105 31 T CA 1.518 63.620 62.100 0.002 0.000 1.116 31 T CB -0.416 68.441 68.868 -0.018 0.000 0.878 31 T HN 0.379 nan 8.240 nan 0.000 0.509 32 N N 0.885 119.598 118.700 0.021 0.000 2.280 32 N HA 0.074 4.814 4.740 -0.000 0.000 0.192 32 N C 1.168 176.673 175.510 -0.007 0.000 1.109 32 N CA 0.052 53.106 53.050 0.006 0.000 0.855 32 N CB -0.159 38.345 38.487 0.028 0.000 0.974 32 N HN 0.599 nan 8.380 nan 0.000 0.482 33 Q N 1.094 120.894 119.800 -0.000 0.000 2.442 33 Q HA -0.036 4.304 4.340 -0.000 0.000 0.185 33 Q C -0.397 175.594 176.000 -0.015 0.000 0.869 33 Q CA 0.634 56.436 55.803 -0.000 0.000 1.064 33 Q CB -0.793 27.951 28.738 0.012 0.000 1.087 33 Q HN 0.290 nan 8.270 nan 0.000 0.532 34 N N -0.372 118.288 118.700 -0.066 0.000 3.560 34 N HA 0.062 4.802 4.740 -0.000 0.000 0.139 34 N C -1.411 174.060 175.510 -0.066 0.000 0.998 34 N CA -0.174 52.848 53.050 -0.047 0.000 2.848 34 N CB 0.295 38.768 38.487 -0.023 0.000 1.325 34 N HN 0.074 nan 8.380 nan 0.000 0.781 35 I N 0.614 121.117 120.570 -0.111 0.000 2.646 35 I HA 0.446 4.616 4.170 -0.000 0.000 0.299 35 I C -0.621 175.438 176.117 -0.097 0.000 1.036 35 I CA -0.756 60.466 61.300 -0.130 0.000 1.074 35 I CB 1.990 39.836 38.000 -0.257 0.000 1.258 35 I HN 0.089 nan 8.210 nan 0.000 0.430 36 N N 3.005 121.663 118.700 -0.070 0.000 2.269 36 N HA 0.520 5.260 4.740 -0.000 0.000 0.304 36 N C -1.086 174.388 175.510 -0.059 0.000 1.072 36 N CA -0.332 52.691 53.050 -0.046 0.000 0.802 36 N CB 2.543 41.028 38.487 -0.003 0.000 1.348 36 N HN 0.698 nan 8.380 nan 0.000 0.484 37 S N 0.360 116.029 115.700 -0.051 0.000 2.595 37 S HA 0.842 5.312 4.470 -0.000 0.000 0.281 37 S C -0.952 173.626 174.600 -0.038 0.000 1.117 37 S CA -0.767 57.403 58.200 -0.050 0.000 0.873 37 S CB 1.835 65.003 63.200 -0.054 0.000 1.108 37 S HN 0.474 nan 8.310 nan 0.000 0.477 38 L N -1.447 119.759 121.223 -0.028 0.000 2.540 38 L HA 1.076 5.416 4.340 -0.000 0.000 0.256 38 L C -0.953 175.909 176.870 -0.014 0.000 1.001 38 L CA -0.939 53.888 54.840 -0.022 0.000 0.843 38 L CB 1.315 43.379 42.059 0.009 0.000 1.436 38 L HN 1.198 nan 8.230 nan 0.000 0.410 39 A N 1.308 124.114 122.820 -0.023 0.000 2.449 39 A HA 0.957 5.277 4.320 -0.000 0.000 0.302 39 A C -0.897 176.684 177.584 -0.004 0.000 1.048 39 A CA -0.110 51.923 52.037 -0.007 0.000 0.708 39 A CB 1.893 20.884 19.000 -0.016 0.000 1.274 39 A HN 1.962 nan 8.150 nan 0.000 0.410 40 V N -0.856 119.060 119.914 0.003 0.000 3.078 40 V HA 0.768 4.888 4.120 -0.000 0.000 0.311 40 V C -0.664 175.412 176.094 -0.031 0.000 1.138 40 V CA -1.192 61.091 62.300 -0.028 0.000 1.007 40 V CB 1.859 33.645 31.823 -0.062 0.000 1.045 40 V HN 0.902 nan 8.190 nan 0.000 0.432 41 R N 1.502 121.970 120.500 -0.053 0.000 2.393 41 R HA 0.698 5.038 4.340 -0.000 0.000 0.310 41 R C 0.468 176.732 176.300 -0.059 0.000 0.968 41 R CA -0.041 56.040 56.100 -0.031 0.000 0.867 41 R CB 1.994 32.285 30.300 -0.014 0.000 1.124 41 R HN 1.118 nan 8.270 nan 0.000 0.450 42 G N 0.975 109.762 108.800 -0.021 0.000 2.509 42 G HA2 0.046 4.006 3.960 -0.000 0.000 0.269 42 G HA3 0.046 4.006 3.960 -0.000 0.000 0.269 42 G C 0.357 175.256 174.900 -0.002 0.000 1.416 42 G CA -0.383 44.706 45.100 -0.019 0.000 1.052 42 G HN 0.517 nan 8.290 nan 0.000 0.542 43 K N -0.822 119.586 120.400 0.014 0.000 2.062 43 K HA -0.038 4.282 4.320 -0.000 0.000 0.205 43 K C 0.430 177.053 176.600 0.037 0.000 1.051 43 K CA 1.669 57.968 56.287 0.020 0.000 0.941 43 K CB 0.157 32.671 32.500 0.024 0.000 0.719 43 K HN 0.559 nan 8.250 nan 0.000 0.440 44 D N -0.834 119.600 120.400 0.057 0.000 2.865 44 D HA 0.090 4.730 4.640 -0.000 0.000 0.347 44 D C -0.474 175.879 176.300 0.087 0.000 1.498 44 D CA -0.654 53.388 54.000 0.069 0.000 0.787 44 D CB -0.762 40.083 40.800 0.074 0.000 1.190 44 D HN 0.215 nan 8.370 nan 0.000 0.445 45 C N -1.712 117.635 119.300 0.079 0.000 3.321 45 C HA 0.938 5.398 4.460 -0.000 0.000 0.329 45 C C -1.006 174.014 174.990 0.051 0.000 1.394 45 C CA -0.487 58.577 59.018 0.076 0.000 1.291 45 C CB 1.565 29.383 27.740 0.130 0.000 1.606 45 C HN 0.154 nan 8.230 nan 0.000 0.463 46 T N 1.337 115.910 114.554 0.031 0.000 2.921 46 T HA 0.654 5.004 4.350 -0.000 0.000 0.297 46 T C -0.888 173.818 174.700 0.011 0.000 1.013 46 T CA -0.351 61.770 62.100 0.035 0.000 0.990 46 T CB 1.564 70.472 68.868 0.067 0.000 1.023 46 T HN 0.869 nan 8.240 nan 0.000 0.447 47 V N 3.438 123.363 119.914 0.019 0.000 2.555 47 V HA 0.776 4.896 4.120 -0.000 0.000 0.302 47 V C -0.238 175.872 176.094 0.026 0.000 1.038 47 V CA -0.858 61.447 62.300 0.007 0.000 0.887 47 V CB 1.887 33.733 31.823 0.039 0.000 0.991 47 V HN 0.824 nan 8.190 nan 0.000 0.434 48 V N 2.893 122.821 119.914 0.023 0.000 2.588 48 V HA 0.754 4.874 4.120 -0.000 0.000 0.304 48 V C -0.771 175.325 176.094 0.003 0.000 1.042 48 V CA -0.620 61.696 62.300 0.027 0.000 0.877 48 V CB 1.712 33.571 31.823 0.061 0.000 0.996 48 V HN 0.682 nan 8.190 nan 0.000 0.425 49 I N 3.289 123.854 120.570 -0.008 0.000 2.545 49 I HA 0.759 4.929 4.170 -0.000 0.000 0.292 49 I C -0.230 175.852 176.117 -0.059 0.000 1.040 49 I CA -0.175 61.103 61.300 -0.037 0.000 1.068 49 I CB 2.321 40.304 38.000 -0.029 0.000 1.251 49 I HN 0.902 nan 8.210 nan 0.000 0.424 50 S N 4.878 120.524 115.700 -0.090 0.000 2.546 50 S HA 0.438 4.908 4.470 -0.000 0.000 0.272 50 S C -1.053 173.455 174.600 -0.154 0.000 1.140 50 S CA -0.706 57.434 58.200 -0.100 0.000 0.920 50 S CB 1.487 64.652 63.200 -0.058 0.000 1.083 50 S HN 0.589 nan 8.310 nan 0.000 0.476 51 Q N 2.157 121.855 119.800 -0.170 0.000 2.432 51 Q HA 0.241 4.581 4.340 -0.000 0.000 0.264 51 Q C -0.496 175.436 176.000 -0.114 0.000 1.035 51 Q CA 0.289 55.975 55.803 -0.195 0.000 0.908 51 Q CB 0.585 29.257 28.738 -0.110 0.000 1.280 51 Q HN 0.492 nan 8.270 nan 0.000 0.455 52 K N 2.025 122.372 120.400 -0.089 0.000 2.502 52 K HA 0.302 4.622 4.320 -0.000 0.000 0.254 52 K C -1.410 175.192 176.600 0.003 0.000 0.947 52 K CA -0.458 55.816 56.287 -0.022 0.000 0.834 52 K CB 0.840 33.326 32.500 -0.022 0.000 1.112 52 K HN 0.342 nan 8.250 nan 0.000 0.427 53 K N 3.339 123.754 120.400 0.024 0.000 2.483 53 K HA 0.322 4.642 4.320 -0.000 0.000 0.256 53 K C -1.169 175.456 176.600 0.042 0.000 0.961 53 K CA -0.842 55.464 56.287 0.031 0.000 0.873 53 K CB 2.213 34.726 32.500 0.022 0.000 1.107 53 K HN 0.217 nan 8.250 nan 0.000 0.432 54 V N 5.258 125.193 119.914 0.035 0.000 2.250 54 V HA 0.122 4.242 4.120 -0.000 0.000 0.268 54 V C -0.985 175.125 176.094 0.027 0.000 1.043 54 V CA -1.103 61.217 62.300 0.033 0.000 0.814 54 V CB 0.568 32.406 31.823 0.025 0.000 1.072 54 V HN 0.778 nan 8.190 nan 0.000 0.451 55 P HA -0.066 nan 4.420 nan 0.000 0.213 55 P C 0.420 177.731 177.300 0.018 0.000 1.170 55 P CA 0.674 63.787 63.100 0.022 0.000 0.889 55 P CB 0.327 32.040 31.700 0.022 0.000 0.782 56 D N 0.511 120.922 120.400 0.018 0.000 2.450 56 D HA -0.008 4.632 4.640 -0.000 0.000 0.247 56 D C 1.034 177.342 176.300 0.012 0.000 1.162 56 D CA 0.197 54.206 54.000 0.014 0.000 0.879 56 D CB 0.920 41.728 40.800 0.013 0.000 1.163 56 D HN 0.058 nan 8.370 nan 0.000 0.472 57 K N 3.024 123.430 120.400 0.010 0.000 2.366 57 K HA 0.019 4.339 4.320 -0.000 0.000 0.198 57 K C 1.623 178.227 176.600 0.007 0.000 1.044 57 K CA 0.399 56.691 56.287 0.009 0.000 0.973 57 K CB 0.335 32.840 32.500 0.008 0.000 0.767 57 K HN 0.463 nan 8.250 nan 0.000 0.475 58 L N 1.051 122.278 121.223 0.006 0.000 2.492 58 L HA 0.050 4.390 4.340 -0.000 0.000 0.223 58 L C 0.727 177.599 176.870 0.004 0.000 1.132 58 L CA 0.073 54.916 54.840 0.005 0.000 0.850 58 L CB -0.175 41.887 42.059 0.004 0.000 0.966 58 L HN 0.090 nan 8.230 nan 0.000 0.454 59 L N 0.391 121.618 121.223 0.005 0.000 2.397 59 L HA 0.097 4.437 4.340 -0.000 0.000 0.271 59 L C 0.263 177.133 176.870 0.001 0.000 1.148 59 L CA -0.259 54.583 54.840 0.003 0.000 0.825 59 L CB 0.530 42.593 42.059 0.007 0.000 1.117 59 L HN -0.074 nan 8.230 nan 0.000 0.456 60 D N 4.172 124.570 120.400 -0.003 0.000 2.393 60 D HA 0.160 4.800 4.640 -0.000 0.000 0.232 60 D C -1.693 174.602 176.300 -0.008 0.000 1.192 60 D CA -2.092 51.904 54.000 -0.005 0.000 0.882 60 D CB 1.452 42.247 40.800 -0.007 0.000 1.038 60 D HN 0.168 nan 8.370 nan 0.000 0.499 61 P HA -0.189 nan 4.420 nan 0.000 0.217 61 P C 1.297 178.587 177.300 -0.016 0.000 1.148 61 P CA 1.682 64.778 63.100 -0.006 0.000 0.834 61 P CB 0.020 31.719 31.700 -0.000 0.000 0.783 62 T N -4.436 110.108 114.554 -0.017 0.000 2.962 62 T HA -0.120 4.230 4.350 -0.000 0.000 0.270 62 T C 1.530 176.207 174.700 -0.039 0.000 1.088 62 T CA 1.725 63.810 62.100 -0.024 0.000 1.127 62 T CB -1.495 67.362 68.868 -0.017 0.000 0.883 62 T HN 0.236 nan 8.240 nan 0.000 0.493 63 T N -0.768 113.762 114.554 -0.040 0.000 3.086 63 T HA 0.350 4.700 4.350 -0.000 0.000 0.250 63 T C 0.391 175.039 174.700 -0.086 0.000 1.074 63 T CA -0.448 61.619 62.100 -0.056 0.000 0.988 63 T CB -0.240 68.605 68.868 -0.039 0.000 0.988 63 T HN 0.211 nan 8.240 nan 0.000 0.530 64 V N 2.232 122.099 119.914 -0.077 0.000 2.304 64 V HA 0.644 4.764 4.120 -0.000 0.000 0.269 64 V C -0.037 175.982 176.094 -0.125 0.000 1.036 64 V CA -0.413 61.831 62.300 -0.093 0.000 0.840 64 V CB 0.350 32.161 31.823 -0.019 0.000 1.036 64 V HN 0.489 nan 8.190 nan 0.000 0.466 65 S N 3.388 118.922 115.700 -0.277 0.000 2.541 65 S HA 0.665 5.135 4.470 -0.000 0.000 0.271 65 S C -0.775 173.469 174.600 -0.592 0.000 1.133 65 S CA -0.366 57.650 58.200 -0.307 0.000 0.876 65 S CB 1.482 64.493 63.200 -0.313 0.000 1.105 65 S HN 0.522 nan 8.310 nan 0.000 0.470 66 Y N 2.110 122.235 120.300 -0.292 0.000 2.641 66 Y HA 0.528 5.078 4.550 -0.000 0.000 0.248 66 Y C -0.012 175.699 175.900 -0.314 0.000 1.170 66 Y CA -0.158 57.795 58.100 -0.245 0.000 1.201 66 Y CB 0.582 39.002 38.460 -0.067 0.000 1.232 66 Y HN 0.428 nan 8.280 nan 0.000 0.537 67 I N 0.446 120.779 120.570 -0.396 0.000 2.441 67 I HA 0.348 4.518 4.170 -0.000 0.000 0.295 67 I C -1.122 174.701 176.117 -0.491 0.000 0.994 67 I CA -0.594 60.571 61.300 -0.225 0.000 1.144 67 I CB 1.374 39.348 38.000 -0.043 0.000 1.314 67 I HN -0.148 nan 8.210 nan 0.000 0.445 68 F N 3.913 123.858 119.950 -0.008 0.000 2.565 68 F HA 0.380 4.907 4.527 -0.000 0.000 0.313 68 F C -0.260 175.516 175.800 -0.040 0.000 1.091 68 F CA -0.725 57.265 58.000 -0.017 0.000 0.915 68 F CB 1.509 40.474 39.000 -0.057 0.000 1.208 68 F HN 0.250 nan 8.300 nan 0.000 0.453 69 C N 4.842 124.276 119.300 0.225 0.000 2.256 69 C HA 0.291 4.751 4.460 -0.000 0.000 0.333 69 C C 1.880 176.926 174.990 0.094 0.000 1.183 69 C CA -0.528 58.587 59.018 0.162 0.000 1.692 69 C CB -1.154 26.734 27.740 0.245 0.000 2.274 69 C HN 0.666 nan 8.230 nan 0.000 0.509 70 I N 2.477 123.048 120.570 0.002 0.000 2.277 70 I HA -0.001 4.169 4.170 -0.000 0.000 0.243 70 I C 1.485 177.615 176.117 0.022 0.000 1.094 70 I CA 1.328 62.640 61.300 0.019 0.000 1.393 70 I CB -0.828 37.188 38.000 0.028 0.000 1.078 70 I HN 0.733 nan 8.210 nan 0.000 0.417 71 S N -0.639 115.072 115.700 0.018 0.000 2.705 71 S HA 0.426 4.896 4.470 -0.000 0.000 0.280 71 S C 0.575 175.219 174.600 0.074 0.000 1.174 71 S CA -0.726 57.496 58.200 0.037 0.000 0.823 71 S CB 2.408 65.615 63.200 0.011 0.000 1.162 71 S HN 0.032 nan 8.310 nan 0.000 0.487 72 R N 0.732 121.282 120.500 0.082 0.000 2.139 72 R HA -0.073 4.267 4.340 -0.000 0.000 0.243 72 R C 1.930 178.313 176.300 0.139 0.000 1.145 72 R CA 2.893 59.060 56.100 0.111 0.000 0.976 72 R CB -1.205 29.149 30.300 0.090 0.000 0.866 72 R HN 0.903 nan 8.270 nan 0.000 0.449 73 T N -3.371 111.245 114.554 0.103 0.000 2.990 73 T HA 0.340 4.690 4.350 -0.000 0.000 0.250 73 T C 0.781 175.529 174.700 0.080 0.000 1.041 73 T CA -0.204 61.962 62.100 0.111 0.000 1.010 73 T CB 0.142 69.057 68.868 0.079 0.000 1.003 73 T HN 0.059 nan 8.240 nan 0.000 0.499 74 I N 1.885 122.453 120.570 -0.002 0.000 2.377 74 I HA 0.641 4.811 4.170 -0.000 0.000 0.293 74 I C 0.512 176.382 176.117 -0.412 0.000 0.987 74 I CA -1.200 60.033 61.300 -0.111 0.000 1.185 74 I CB 1.815 39.783 38.000 -0.052 0.000 1.341 74 I HN 0.235 nan 8.210 nan 0.000 0.455 75 G N 5.944 114.245 108.800 -0.832 0.000 2.454 75 G HA2 0.751 4.711 3.960 -0.000 0.000 0.329 75 G HA3 0.751 4.711 3.960 -0.000 0.000 0.329 75 G C -1.137 173.405 174.900 -0.597 0.000 1.177 75 G CA -0.629 43.516 45.100 -1.592 0.000 0.951 75 G HN 0.553 nan 8.290 nan 0.000 0.485 76 M N 2.245 121.604 119.600 -0.402 0.000 2.271 76 M HA 0.545 5.025 4.480 -0.000 0.000 0.285 76 M C -1.778 174.467 176.300 -0.091 0.000 1.059 76 M CA -0.844 54.271 55.300 -0.308 0.000 0.940 76 M CB 2.185 34.550 32.600 -0.392 0.000 1.636 76 M HN 0.498 nan 8.290 nan 0.000 0.460 77 V N 6.032 125.876 119.914 -0.116 0.000 2.513 77 V HA 0.780 4.900 4.120 -0.000 0.000 0.299 77 V C -1.333 174.758 176.094 -0.005 0.000 1.035 77 V CA -0.320 61.983 62.300 0.006 0.000 0.889 77 V CB 2.074 33.894 31.823 -0.005 0.000 0.988 77 V HN 0.737 nan 8.190 nan 0.000 0.440 78 V N 5.607 125.598 119.914 0.128 0.000 2.628 78 V HA 0.539 4.659 4.120 -0.000 0.000 0.306 78 V C -0.410 175.734 176.094 0.083 0.000 1.045 78 V CA -0.772 61.595 62.300 0.111 0.000 0.905 78 V CB 2.083 34.043 31.823 0.228 0.000 0.997 78 V HN 0.970 nan 8.190 nan 0.000 0.436 79 N N 2.473 121.177 118.700 0.007 0.000 2.518 79 N HA 0.763 5.503 4.740 -0.000 0.000 0.254 79 N C -0.028 175.468 175.510 -0.024 0.000 0.979 79 N CA 0.209 53.229 53.050 -0.050 0.000 0.930 79 N CB 1.753 40.207 38.487 -0.055 0.000 1.152 79 N HN 1.168 nan 8.380 nan 0.000 0.505 80 G N 1.900 110.687 108.800 -0.021 0.000 2.352 80 G HA2 0.067 4.027 3.960 -0.000 0.000 0.302 80 G HA3 0.067 4.027 3.960 -0.000 0.000 0.302 80 G C -3.229 171.732 174.900 0.102 0.000 1.370 80 G CA -1.024 44.088 45.100 0.021 0.000 0.918 80 G HN 0.205 nan 8.290 nan 0.000 0.610 81 P HA 0.202 nan 4.420 nan 0.000 0.266 81 P C 1.118 178.536 177.300 0.196 0.000 1.195 81 P CA -0.376 62.807 63.100 0.138 0.000 0.768 81 P CB 0.747 32.490 31.700 0.072 0.000 0.838 82 I N 6.869 127.583 120.570 0.240 0.000 2.264 82 I HA -0.145 4.025 4.170 -0.000 0.000 0.248 82 I C -0.848 175.306 176.117 0.061 0.000 1.111 82 I CA 1.721 63.099 61.300 0.130 0.000 1.382 82 I CB -1.249 36.736 38.000 -0.026 0.000 1.060 82 I HN 0.439 nan 8.210 nan 0.000 0.418 83 P HA -0.130 nan 4.420 nan 0.000 0.216 83 P C 1.049 178.343 177.300 -0.009 0.000 1.153 83 P CA 1.584 64.689 63.100 0.008 0.000 0.844 83 P CB -0.097 31.605 31.700 0.004 0.000 0.787 84 D N -0.031 120.369 120.400 0.001 0.000 2.178 84 D HA -0.044 4.596 4.640 -0.000 0.000 0.202 84 D C 2.166 178.447 176.300 -0.032 0.000 0.974 84 D CA 1.314 55.301 54.000 -0.021 0.000 0.841 84 D CB -0.715 40.078 40.800 -0.011 0.000 0.953 84 D HN 0.096 nan 8.370 nan 0.000 0.478 85 A N 0.609 123.431 122.820 0.004 0.000 1.898 85 A HA -0.153 4.167 4.320 -0.000 0.000 0.216 85 A C 2.151 179.604 177.584 -0.218 0.000 1.181 85 A CA 1.140 53.164 52.037 -0.023 0.000 0.620 85 A CB -0.325 18.776 19.000 0.168 0.000 0.819 85 A HN 0.104 nan 8.150 nan 0.000 0.442 86 R N -0.748 119.666 120.500 -0.143 0.000 2.115 86 R HA -0.096 4.244 4.340 -0.000 0.000 0.226 86 R C 2.149 178.327 176.300 -0.204 0.000 1.100 86 R CA 1.299 57.266 56.100 -0.223 0.000 0.980 86 R CB -0.394 29.875 30.300 -0.051 0.000 0.875 86 R HN 0.793 nan 8.270 nan 0.000 0.445 87 N N 0.687 119.310 118.700 -0.129 0.000 2.084 87 N HA -0.182 4.558 4.740 -0.000 0.000 0.190 87 N C 1.740 177.185 175.510 -0.108 0.000 1.030 87 N CA 1.444 54.435 53.050 -0.098 0.000 0.849 87 N CB -0.035 38.407 38.487 -0.076 0.000 1.012 87 N HN 0.192 nan 8.380 nan 0.000 0.423 88 A N 0.322 123.066 122.820 -0.126 0.000 1.930 88 A HA 0.072 4.392 4.320 -0.000 0.000 0.217 88 A C 2.344 179.829 177.584 -0.164 0.000 1.175 88 A CA 1.617 53.593 52.037 -0.102 0.000 0.627 88 A CB -1.135 17.813 19.000 -0.086 0.000 0.815 88 A HN 0.508 nan 8.150 nan 0.000 0.443 89 A N -0.444 122.160 122.820 -0.359 0.000 1.898 89 A HA -0.007 4.313 4.320 -0.000 0.000 0.216 89 A C 2.129 179.576 177.584 -0.229 0.000 1.181 89 A CA 1.695 53.457 52.037 -0.459 0.000 0.620 89 A CB -0.635 17.689 19.000 -1.127 0.000 0.819 89 A HN 0.663 nan 8.150 nan 0.000 0.442 90 L N -0.331 120.781 121.223 -0.185 0.000 2.017 90 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 90 L C 2.399 179.233 176.870 -0.061 0.000 1.073 90 L CA 2.513 57.296 54.840 -0.095 0.000 0.745 90 L CB -0.653 41.361 42.059 -0.075 0.000 0.894 90 L HN 0.369 nan 8.230 nan 0.000 0.432 91 R N 0.183 120.650 120.500 -0.055 0.000 2.091 91 R HA -0.080 4.260 4.340 -0.000 0.000 0.238 91 R C 2.142 178.428 176.300 -0.024 0.000 1.136 91 R CA 1.787 57.871 56.100 -0.026 0.000 0.959 91 R CB -1.040 29.256 30.300 -0.006 0.000 0.856 91 R HN 0.513 nan 8.270 nan 0.000 0.437 92 A N 0.516 123.323 122.820 -0.021 0.000 1.933 92 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 92 A C 1.997 179.569 177.584 -0.019 0.000 1.175 92 A CA 1.719 53.753 52.037 -0.005 0.000 0.628 92 A CB -0.389 18.667 19.000 0.092 0.000 0.814 92 A HN 0.395 nan 8.150 nan 0.000 0.444 93 K N -0.303 120.085 120.400 -0.021 0.000 2.025 93 K HA -0.033 4.287 4.320 -0.000 0.000 0.207 93 K C 2.351 178.945 176.600 -0.010 0.000 1.049 93 K CA 1.103 57.383 56.287 -0.011 0.000 0.933 93 K CB -0.330 32.164 32.500 -0.009 0.000 0.714 93 K HN 0.427 nan 8.250 nan 0.000 0.438 94 A N 1.816 124.627 122.820 -0.014 0.000 1.877 94 A HA -0.194 4.126 4.320 -0.000 0.000 0.216 94 A C 1.979 179.565 177.584 0.002 0.000 1.186 94 A CA 1.469 53.500 52.037 -0.010 0.000 0.620 94 A CB -0.317 18.675 19.000 -0.014 0.000 0.822 94 A HN 0.180 nan 8.150 nan 0.000 0.443 95 E N -0.061 120.136 120.200 -0.004 0.000 2.077 95 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 95 E C 2.335 178.952 176.600 0.028 0.000 0.989 95 E CA 1.260 57.665 56.400 0.008 0.000 0.800 95 E CB -0.544 29.135 29.700 -0.034 0.000 0.746 95 E HN 0.589 nan 8.360 nan 0.000 0.452 96 A N 1.420 124.231 122.820 -0.015 0.000 1.898 96 A HA -0.030 4.290 4.320 -0.000 0.000 0.216 96 A C 2.414 180.032 177.584 0.056 0.000 1.181 96 A CA 1.866 53.890 52.037 -0.023 0.000 0.620 96 A CB -0.474 18.493 19.000 -0.056 0.000 0.819 96 A HN 0.264 nan 8.150 nan 0.000 0.442 97 A N -0.278 122.569 122.820 0.046 0.000 1.898 97 A HA -0.160 4.160 4.320 -0.000 0.000 0.216 97 A C 2.043 179.682 177.584 0.092 0.000 1.181 97 A CA 1.748 53.819 52.037 0.057 0.000 0.620 97 A CB -0.549 18.463 19.000 0.021 0.000 0.819 97 A HN 0.668 nan 8.150 nan 0.000 0.442 98 E N -1.250 118.999 120.200 0.082 0.000 2.077 98 E HA -0.223 4.127 4.350 -0.000 0.000 0.193 98 E C 1.785 178.469 176.600 0.139 0.000 0.989 98 E CA 1.389 57.846 56.400 0.095 0.000 0.800 98 E CB -0.296 29.441 29.700 0.061 0.000 0.746 98 E HN 0.558 nan 8.360 nan 0.000 0.452 99 F N 1.661 121.621 119.950 0.017 0.000 2.095 99 F HA -0.201 4.326 4.527 -0.000 0.000 0.298 99 F C 2.476 178.268 175.800 -0.013 0.000 1.104 99 F CA 2.000 60.033 58.000 0.054 0.000 1.232 99 F CB -0.222 38.778 39.000 0.000 0.000 0.987 99 F HN -0.036 nan 8.300 nan 0.000 0.475 100 R N -0.426 120.235 120.500 0.268 0.000 2.096 100 R HA -0.239 4.101 4.340 -0.000 0.000 0.235 100 R C 2.150 178.469 176.300 0.032 0.000 1.127 100 R CA 2.060 58.245 56.100 0.141 0.000 0.968 100 R CB -1.603 28.783 30.300 0.144 0.000 0.861 100 R HN 0.499 nan 8.270 nan 0.000 0.440 101 Y N 0.886 121.140 120.300 -0.076 0.000 2.145 101 Y HA -0.126 4.424 4.550 -0.000 0.000 0.286 101 Y C 1.575 177.342 175.900 -0.221 0.000 1.145 101 Y CA 2.092 60.123 58.100 -0.115 0.000 1.148 101 Y CB -0.046 38.355 38.460 -0.099 0.000 0.981 101 Y HN 0.046 nan 8.280 nan 0.000 0.507 102 K N -1.414 118.718 120.400 -0.447 0.000 2.116 102 K HA -0.105 4.215 4.320 -0.000 0.000 0.203 102 K C 1.132 177.168 176.600 -0.940 0.000 1.052 102 K CA 1.537 57.334 56.287 -0.817 0.000 0.952 102 K CB -0.182 31.715 32.500 -1.004 0.000 0.729 102 K HN 0.346 nan 8.250 nan 0.000 0.446 103 Y N -0.743 119.287 120.300 -0.451 0.000 2.467 103 Y HA 0.259 4.809 4.550 -0.000 0.000 0.250 103 Y C 1.296 177.092 175.900 -0.174 0.000 1.155 103 Y CA -0.046 57.799 58.100 -0.425 0.000 1.249 103 Y CB 0.757 38.696 38.460 -0.868 0.000 1.146 103 Y HN 0.185 nan 8.280 nan 0.000 0.524 104 G N 0.285 109.041 108.800 -0.072 0.000 2.168 104 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.263 104 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.263 104 G C -0.179 174.854 174.900 0.222 0.000 0.977 104 G CA 0.732 45.866 45.100 0.057 0.000 0.659 104 G HN 0.573 nan 8.290 nan 0.000 0.533 105 Y N -1.896 118.480 120.300 0.127 0.000 2.625 105 Y HA 0.676 5.226 4.550 -0.000 0.000 0.338 105 Y C -0.604 175.467 175.900 0.284 0.000 1.123 105 Y CA -1.847 56.356 58.100 0.173 0.000 1.046 105 Y CB 0.625 39.175 38.460 0.151 0.000 1.299 105 Y HN -0.031 nan 8.280 nan 0.000 0.464 106 D N 3.048 123.624 120.400 0.293 0.000 2.458 106 D HA 0.042 4.682 4.640 -0.000 0.000 0.243 106 D C -0.159 176.140 176.300 -0.003 0.000 1.146 106 D CA 0.513 54.599 54.000 0.144 0.000 0.877 106 D CB 0.920 41.798 40.800 0.129 0.000 1.176 106 D HN 0.812 nan 8.370 nan 0.000 0.461 107 M N 3.986 123.432 119.600 -0.258 0.000 2.303 107 M HA 0.133 4.613 4.480 -0.000 0.000 0.350 107 M C -2.338 173.685 176.300 -0.463 0.000 1.518 107 M CA -0.765 54.019 55.300 -0.860 0.000 1.070 107 M CB 0.639 32.658 32.600 -0.969 0.000 1.910 107 M HN 0.008 nan 8.290 nan 0.000 0.458 108 P HA 0.051 nan 4.420 nan 0.000 0.271 108 P C 0.174 177.292 177.300 -0.303 0.000 1.218 108 P CA -0.478 62.487 63.100 -0.226 0.000 0.780 108 P CB 0.736 32.347 31.700 -0.147 0.000 0.901 109 C N 2.495 121.675 119.300 -0.201 0.000 2.393 109 C HA -0.183 4.277 4.460 -0.000 0.000 0.276 109 C C 2.270 177.029 174.990 -0.385 0.000 1.215 109 C CA 2.008 60.910 59.018 -0.193 0.000 1.743 109 C CB -1.585 26.167 27.740 0.020 0.000 2.044 109 C HN 0.721 nan 8.230 nan 0.000 0.464 110 D N 0.245 120.299 120.400 -0.576 0.000 2.219 110 D HA -0.108 4.532 4.640 -0.000 0.000 0.205 110 D C 2.046 178.016 176.300 -0.550 0.000 0.970 110 D CA 1.564 55.000 54.000 -0.941 0.000 0.851 110 D CB -0.682 39.378 40.800 -1.234 0.000 0.943 110 D HN 0.457 nan 8.370 nan 0.000 0.488 111 V N 0.886 120.525 119.914 -0.459 0.000 2.379 111 V HA -0.171 3.949 4.120 -0.000 0.000 0.245 111 V C 2.586 178.383 176.094 -0.494 0.000 1.044 111 V CA 1.015 63.063 62.300 -0.420 0.000 1.036 111 V CB -0.576 31.001 31.823 -0.411 0.000 0.664 111 V HN 0.138 nan 8.190 nan 0.000 0.453 112 L N 1.141 122.022 121.223 -0.569 0.000 2.083 112 L HA -0.039 4.301 4.340 -0.000 0.000 0.209 112 L C 2.417 178.825 176.870 -0.770 0.000 1.083 112 L CA 2.284 56.750 54.840 -0.624 0.000 0.752 112 L CB -0.901 40.757 42.059 -0.669 0.000 0.899 112 L HN 0.202 nan 8.230 nan 0.000 0.433 113 A N -0.372 121.954 122.820 -0.823 0.000 1.902 113 A HA -0.265 4.055 4.320 -0.000 0.000 0.217 113 A C 2.466 179.614 177.584 -0.726 0.000 1.181 113 A CA 1.984 53.610 52.037 -0.685 0.000 0.623 113 A CB -0.646 18.217 19.000 -0.228 0.000 0.818 113 A HN 0.528 nan 8.150 nan 0.000 0.443 114 K N -0.657 119.186 120.400 -0.928 0.000 2.026 114 K HA -0.232 4.088 4.320 -0.000 0.000 0.208 114 K C 2.300 178.564 176.600 -0.560 0.000 1.048 114 K CA 1.704 57.355 56.287 -1.059 0.000 0.929 114 K CB -0.169 31.908 32.500 -0.704 0.000 0.713 114 K HN 0.271 nan 8.250 nan 0.000 0.439 115 R N 0.579 120.826 120.500 -0.422 0.000 2.091 115 R HA -0.063 4.277 4.340 -0.000 0.000 0.238 115 R C 2.104 178.257 176.300 -0.245 0.000 1.136 115 R CA 1.823 57.757 56.100 -0.277 0.000 0.959 115 R CB -0.364 29.797 30.300 -0.231 0.000 0.856 115 R HN 0.250 nan 8.270 nan 0.000 0.437 116 M N -0.160 119.278 119.600 -0.271 0.000 2.175 116 M HA 0.077 4.557 4.480 -0.000 0.000 0.264 116 M C 2.211 178.423 176.300 -0.147 0.000 1.063 116 M CA 1.656 56.863 55.300 -0.155 0.000 1.119 116 M CB -1.180 31.385 32.600 -0.059 0.000 1.377 116 M HN 0.326 nan 8.290 nan 0.000 0.415 117 A N 0.706 123.403 122.820 -0.205 0.000 1.902 117 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 117 A C 2.029 179.518 177.584 -0.158 0.000 1.181 117 A CA 1.925 53.875 52.037 -0.145 0.000 0.623 117 A CB -1.094 17.787 19.000 -0.198 0.000 0.818 117 A HN 0.621 nan 8.150 nan 0.000 0.443 118 N N -0.527 118.053 118.700 -0.201 0.000 2.120 118 N HA -0.129 4.611 4.740 -0.000 0.000 0.188 118 N C 1.492 176.865 175.510 -0.229 0.000 1.024 118 N CA 1.044 53.990 53.050 -0.172 0.000 0.852 118 N CB -0.174 38.221 38.487 -0.154 0.000 1.003 118 N HN 0.252 nan 8.380 nan 0.000 0.424 119 L N 1.019 122.081 121.223 -0.268 0.000 2.046 119 L HA -0.104 4.236 4.340 -0.000 0.000 0.208 119 L C 2.291 178.646 176.870 -0.858 0.000 1.077 119 L CA 1.526 56.112 54.840 -0.423 0.000 0.747 119 L CB -0.970 40.936 42.059 -0.255 0.000 0.896 119 L HN 0.050 nan 8.230 nan 0.000 0.432 120 S N -1.232 114.143 115.700 -0.541 0.000 2.383 120 S HA -0.203 4.267 4.470 -0.000 0.000 0.227 120 S C 1.850 176.247 174.600 -0.338 0.000 1.026 120 S CA 0.826 58.752 58.200 -0.456 0.000 0.981 120 S CB -0.194 62.939 63.200 -0.111 0.000 0.818 120 S HN 0.475 nan 8.310 nan 0.000 0.472 121 Q N 0.994 120.659 119.800 -0.226 0.000 2.096 121 Q HA -0.128 4.212 4.340 -0.000 0.000 0.204 121 Q C 2.018 177.929 176.000 -0.148 0.000 0.982 121 Q CA 1.419 57.150 55.803 -0.119 0.000 0.850 121 Q CB -0.414 28.280 28.738 -0.073 0.000 0.901 121 Q HN 0.522 nan 8.270 nan 0.000 0.422 122 I N 0.357 120.773 120.570 -0.256 0.000 2.286 122 I HA -0.299 3.871 4.170 -0.000 0.000 0.248 122 I C 1.825 177.906 176.117 -0.059 0.000 1.115 122 I CA 1.096 62.294 61.300 -0.169 0.000 1.392 122 I CB -0.387 37.503 38.000 -0.184 0.000 1.065 122 I HN 0.179 nan 8.210 nan 0.000 0.418 123 Y N -0.321 119.942 120.300 -0.062 0.000 2.421 123 Y HA -0.149 4.401 4.550 -0.000 0.000 0.292 123 Y C 2.725 178.583 175.900 -0.070 0.000 1.136 123 Y CA 0.803 58.848 58.100 -0.093 0.000 1.255 123 Y CB -1.886 36.518 38.460 -0.094 0.000 0.991 123 Y HN 0.103 nan 8.280 nan 0.000 0.552 124 T N -0.672 113.916 114.554 0.058 0.000 3.023 124 T HA -0.136 4.214 4.350 -0.000 0.000 0.266 124 T C 1.846 176.520 174.700 -0.044 0.000 1.093 124 T CA 1.321 63.425 62.100 0.006 0.000 1.129 124 T CB 0.044 68.911 68.868 -0.001 0.000 0.899 124 T HN 0.432 nan 8.240 nan 0.000 0.491 125 Q N -0.311 119.473 119.800 -0.027 0.000 2.423 125 Q HA 0.184 4.524 4.340 -0.000 0.000 0.231 125 Q C 0.365 176.366 176.000 0.002 0.000 0.894 125 Q CA -0.011 55.769 55.803 -0.038 0.000 0.938 125 Q CB 0.617 29.343 28.738 -0.020 0.000 1.079 125 Q HN 0.227 nan 8.270 nan 0.000 0.552 126 R N 0.029 120.555 120.500 0.044 0.000 2.297 126 R HA 0.377 4.717 4.340 -0.000 0.000 0.308 126 R C 0.436 176.787 176.300 0.085 0.000 1.029 126 R CA 0.312 56.473 56.100 0.101 0.000 0.929 126 R CB 1.387 31.794 30.300 0.178 0.000 1.046 126 R HN 0.186 nan 8.270 nan 0.000 0.461 127 A N 3.467 126.354 122.820 0.112 0.000 1.933 127 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 127 A C 1.809 179.460 177.584 0.112 0.000 1.175 127 A CA 1.233 53.325 52.037 0.090 0.000 0.628 127 A CB -0.587 18.462 19.000 0.083 0.000 0.814 127 A HN 0.918 nan 8.150 nan 0.000 0.444 128 Y N -2.057 118.248 120.300 0.008 0.000 2.509 128 Y HA 0.260 4.810 4.550 -0.000 0.000 0.293 128 Y C 0.661 176.551 175.900 -0.017 0.000 1.133 128 Y CA 0.058 58.156 58.100 -0.004 0.000 1.283 128 Y CB -0.099 38.358 38.460 -0.005 0.000 1.001 128 Y HN 0.077 nan 8.280 nan 0.000 0.555 129 M N 3.200 122.466 119.600 -0.556 0.000 2.238 129 M HA 0.310 4.790 4.480 -0.000 0.000 0.350 129 M C -0.196 175.942 176.300 -0.269 0.000 1.138 129 M CA -0.634 54.325 55.300 -0.568 0.000 1.040 129 M CB 1.707 33.944 32.600 -0.605 0.000 1.639 129 M HN 0.373 nan 8.290 nan 0.000 0.451 130 R N 2.761 123.097 120.500 -0.273 0.000 2.573 130 R HA 0.780 5.120 4.340 -0.000 0.000 0.272 130 R C -2.791 173.414 176.300 -0.158 0.000 1.009 130 R CA -1.454 54.558 56.100 -0.147 0.000 1.059 130 R CB -0.069 30.166 30.300 -0.108 0.000 1.112 130 R HN 0.246 nan 8.270 nan 0.000 0.517 131 P HA 0.107 nan 4.420 nan 0.000 0.274 131 P C -0.848 176.447 177.300 -0.008 0.000 1.237 131 P CA -0.404 62.735 63.100 0.066 0.000 0.793 131 P CB 0.583 32.332 31.700 0.080 0.000 0.977 132 L N 1.305 122.547 121.223 0.031 0.000 2.292 132 L HA 0.362 4.702 4.340 -0.000 0.000 0.284 132 L C 1.447 178.306 176.870 -0.019 0.000 1.065 132 L CA -0.333 54.499 54.840 -0.015 0.000 0.806 132 L CB 0.681 42.746 42.059 0.010 0.000 1.175 132 L HN 0.516 nan 8.230 nan 0.000 0.431 133 G N 3.907 112.695 108.800 -0.020 0.000 3.284 133 G HA2 0.371 4.331 3.960 -0.000 0.000 0.251 133 G HA3 0.371 4.331 3.960 -0.000 0.000 0.251 133 G C -0.105 174.771 174.900 -0.040 0.000 0.913 133 G CA 0.014 45.099 45.100 -0.025 0.000 1.947 133 G HN 0.420 nan 8.290 nan 0.000 0.635 134 V N -1.814 118.059 119.914 -0.070 0.000 3.188 134 V HA 0.730 4.850 4.120 -0.000 0.000 0.305 134 V C -0.754 175.281 176.094 -0.099 0.000 1.232 134 V CA -1.606 60.659 62.300 -0.059 0.000 1.043 134 V CB 2.160 33.973 31.823 -0.017 0.000 1.068 134 V HN 0.086 nan 8.190 nan 0.000 0.439 135 I N 2.549 123.076 120.570 -0.072 0.000 2.436 135 I HA 0.530 4.700 4.170 -0.000 0.000 0.289 135 I C -1.009 175.080 176.117 -0.048 0.000 1.010 135 I CA -0.600 60.666 61.300 -0.057 0.000 1.098 135 I CB 1.938 39.914 38.000 -0.041 0.000 1.266 135 I HN 0.504 nan 8.210 nan 0.000 0.434 136 L N 5.793 126.989 121.223 -0.044 0.000 2.313 136 L HA 0.527 4.867 4.340 -0.000 0.000 0.283 136 L C -0.350 176.399 176.870 -0.201 0.000 1.013 136 L CA -0.490 54.235 54.840 -0.191 0.000 0.816 136 L CB 1.646 43.547 42.059 -0.263 0.000 1.236 136 L HN 0.481 nan 8.230 nan 0.000 0.419 137 T N 2.821 117.205 114.554 -0.283 0.000 2.770 137 T HA 0.542 4.892 4.350 -0.000 0.000 0.297 137 T C -0.465 174.072 174.700 -0.272 0.000 0.997 137 T CA -0.247 61.764 62.100 -0.149 0.000 0.949 137 T CB 0.234 69.049 68.868 -0.089 0.000 0.941 137 T HN 0.095 nan 8.240 nan 0.000 0.457 138 F N 2.844 122.835 119.950 0.069 0.000 2.421 138 F HA 0.645 5.172 4.527 -0.000 0.000 0.337 138 F C 0.515 176.349 175.800 0.056 0.000 1.105 138 F CA -0.867 57.149 58.000 0.027 0.000 1.049 138 F CB 1.393 40.414 39.000 0.035 0.000 1.139 138 F HN 0.345 nan 8.300 nan 0.000 0.479 139 V N -0.122 119.879 119.914 0.145 0.000 3.078 139 V HA 0.988 5.108 4.120 -0.000 0.000 0.311 139 V C -0.641 175.508 176.094 0.092 0.000 1.138 139 V CA -0.605 61.770 62.300 0.125 0.000 1.007 139 V CB 1.537 33.423 31.823 0.104 0.000 1.045 139 V HN 1.020 nan 8.190 nan 0.000 0.432 140 S N 0.875 116.651 115.700 0.127 0.000 2.655 140 S HA 0.565 5.035 4.470 -0.000 0.000 0.263 140 S C -1.567 173.100 174.600 0.111 0.000 1.091 140 S CA -0.199 58.072 58.200 0.118 0.000 0.865 140 S CB 1.183 64.433 63.200 0.084 0.000 1.146 140 S HN 1.801 nan 8.310 nan 0.000 0.482 141 V N 2.030 122.003 119.914 0.098 0.000 2.289 141 V HA 0.433 4.553 4.120 -0.000 0.000 0.272 141 V C -0.285 175.857 176.094 0.079 0.000 1.026 141 V CA -0.340 62.011 62.300 0.086 0.000 0.807 141 V CB 0.270 32.141 31.823 0.080 0.000 1.044 141 V HN 0.926 nan 8.190 nan 0.000 0.443 142 D N 2.651 123.098 120.400 0.078 0.000 2.443 142 D HA 0.030 4.670 4.640 -0.000 0.000 0.239 142 D C 1.414 177.748 176.300 0.057 0.000 1.136 142 D CA -0.031 54.007 54.000 0.064 0.000 0.879 142 D CB 1.007 41.844 40.800 0.062 0.000 1.195 142 D HN 0.764 nan 8.370 nan 0.000 0.443 143 E N 3.642 123.874 120.200 0.053 0.000 2.482 143 E HA -0.093 4.257 4.350 -0.000 0.000 0.200 143 E C 1.462 178.080 176.600 0.029 0.000 1.147 143 E CA 0.027 56.453 56.400 0.044 0.000 0.912 143 E CB -0.466 29.261 29.700 0.045 0.000 0.938 143 E HN 0.586 nan 8.360 nan 0.000 0.519 144 L N 0.625 121.874 121.223 0.044 0.000 2.612 144 L HA -0.374 3.966 4.340 -0.000 0.000 0.217 144 L C 1.420 178.329 176.870 0.065 0.000 1.117 144 L CA 1.356 56.232 54.840 0.060 0.000 0.802 144 L CB -1.895 40.218 42.059 0.091 0.000 0.887 144 L HN 0.648 nan 8.230 nan 0.000 0.445 145 G N -1.440 107.397 108.800 0.062 0.000 2.642 145 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.231 145 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.231 145 G C -2.469 172.476 174.900 0.076 0.000 1.338 145 G CA -0.544 44.593 45.100 0.061 0.000 0.883 145 G HN 0.136 nan 8.290 nan 0.000 0.570 146 P HA 0.315 nan 4.420 nan 0.000 0.259 146 P C -0.323 177.030 177.300 0.088 0.000 1.163 146 P CA 0.924 64.066 63.100 0.071 0.000 0.760 146 P CB 0.619 32.348 31.700 0.049 0.000 0.762 147 S N 2.858 118.629 115.700 0.119 0.000 2.540 147 S HA 0.644 5.114 4.470 -0.000 0.000 0.275 147 S C -0.571 174.127 174.600 0.165 0.000 1.123 147 S CA -0.500 57.802 58.200 0.171 0.000 0.907 147 S CB 0.991 64.386 63.200 0.325 0.000 1.081 147 S HN 0.225 nan 8.310 nan 0.000 0.476 148 I N 2.914 123.516 120.570 0.053 0.000 2.468 148 I HA 0.429 4.599 4.170 -0.000 0.000 0.285 148 I C -1.746 174.325 176.117 -0.077 0.000 1.039 148 I CA -0.519 60.824 61.300 0.072 0.000 1.074 148 I CB 1.483 39.511 38.000 0.047 0.000 1.228 148 I HN 0.577 nan 8.210 nan 0.000 0.436 149 Y N 4.939 125.406 120.300 0.277 0.000 2.373 149 Y HA 0.481 5.031 4.550 -0.000 0.000 0.336 149 Y C -0.264 175.885 175.900 0.416 0.000 0.979 149 Y CA -0.746 57.561 58.100 0.346 0.000 1.080 149 Y CB 2.324 40.957 38.460 0.288 0.000 1.190 149 Y HN 0.392 nan 8.280 nan 0.000 0.446 150 K N 2.072 122.809 120.400 0.562 0.000 2.324 150 K HA 0.683 5.003 4.320 -0.000 0.000 0.253 150 K C -0.836 176.046 176.600 0.471 0.000 0.932 150 K CA -0.555 55.995 56.287 0.438 0.000 0.799 150 K CB 1.416 34.076 32.500 0.268 0.000 1.154 150 K HN 0.738 nan 8.250 nan 0.000 0.425 151 T N -0.028 114.751 114.554 0.374 0.000 2.908 151 T HA 0.567 4.917 4.350 -0.000 0.000 0.290 151 T C -0.702 174.125 174.700 0.212 0.000 1.034 151 T CA -0.767 61.531 62.100 0.331 0.000 1.010 151 T CB 1.527 70.561 68.868 0.276 0.000 1.068 151 T HN 0.662 nan 8.240 nan 0.000 0.481 152 D N 0.444 120.960 120.400 0.193 0.000 2.614 152 D HA 0.513 5.153 4.640 -0.000 0.000 0.264 152 D C -2.440 173.802 176.300 -0.097 0.000 1.092 152 D CA -2.197 51.792 54.000 -0.019 0.000 1.071 152 D CB 0.364 41.176 40.800 0.020 0.000 1.443 152 D HN 0.242 nan 8.370 nan 0.000 0.528 153 P HA 0.114 nan 4.420 nan 0.000 0.234 153 P C 0.604 177.925 177.300 0.034 0.000 1.167 153 P CA 1.052 64.038 63.100 -0.189 0.000 0.763 153 P CB 0.099 31.597 31.700 -0.336 0.000 0.835 154 A N -0.914 122.017 122.820 0.184 0.000 2.238 154 A HA 0.475 4.795 4.320 -0.000 0.000 0.210 154 A C 1.715 179.414 177.584 0.191 0.000 1.179 154 A CA 0.757 52.954 52.037 0.266 0.000 0.827 154 A CB -0.911 18.327 19.000 0.398 0.000 0.856 154 A HN 0.228 nan 8.150 nan 0.000 0.488 155 G N -2.153 106.747 108.800 0.165 0.000 2.157 155 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.239 155 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.239 155 G C 0.057 175.086 174.900 0.215 0.000 0.982 155 G CA 0.275 45.446 45.100 0.119 0.000 0.650 155 G HN 0.882 nan 8.290 nan 0.000 0.527 156 Y N 1.144 121.548 120.300 0.175 0.000 2.304 156 Y HA 0.599 5.149 4.550 -0.000 0.000 0.327 156 Y C 0.082 176.170 175.900 0.313 0.000 1.209 156 Y CA -0.475 57.756 58.100 0.219 0.000 1.299 156 Y CB 0.588 39.168 38.460 0.200 0.000 1.249 156 Y HN 0.825 nan 8.280 nan 0.000 0.519 157 Y N 3.923 123.898 120.300 -0.541 0.000 2.592 157 Y HA 0.680 5.230 4.550 -0.000 0.000 0.334 157 Y C -2.281 173.333 175.900 -0.476 0.000 1.136 157 Y CA -1.496 56.448 58.100 -0.260 0.000 1.042 157 Y CB 0.730 39.172 38.460 -0.030 0.000 1.325 157 Y HN 0.727 nan 8.280 nan 0.000 0.457 158 V N 1.513 121.169 119.914 -0.430 0.000 3.264 158 V HA 0.875 4.995 4.120 -0.000 0.000 0.294 158 V C -0.551 175.305 176.094 -0.397 0.000 1.429 158 V CA -0.158 61.794 62.300 -0.580 0.000 1.053 158 V CB 2.106 33.586 31.823 -0.572 0.000 1.128 158 V HN 1.525 nan 8.190 nan 0.000 0.452 159 G N 1.596 110.055 108.800 -0.568 0.000 2.425 159 G HA2 0.657 4.617 3.960 -0.000 0.000 0.302 159 G HA3 0.657 4.617 3.960 -0.000 0.000 0.302 159 G C -1.797 172.697 174.900 -0.676 0.000 1.159 159 G CA -0.209 44.350 45.100 -0.902 0.000 0.865 159 G HN 0.645 nan 8.290 nan 0.000 0.515 160 Y N -0.805 119.284 120.300 -0.353 0.000 2.576 160 Y HA 0.384 4.934 4.550 -0.000 0.000 0.346 160 Y C 1.281 177.099 175.900 -0.136 0.000 1.018 160 Y CA -0.995 57.005 58.100 -0.167 0.000 1.050 160 Y CB 2.643 41.047 38.460 -0.093 0.000 1.280 160 Y HN 0.494 nan 8.280 nan 0.000 0.474 161 K N 1.209 121.665 120.400 0.095 0.000 2.186 161 K HA 0.462 4.782 4.320 -0.000 0.000 0.202 161 K C -0.023 176.601 176.600 0.040 0.000 1.052 161 K CA 1.012 57.321 56.287 0.037 0.000 0.965 161 K CB 0.344 32.864 32.500 0.033 0.000 0.746 161 K HN 0.600 nan 8.250 nan 0.000 0.457 162 A N 0.076 122.943 122.820 0.078 0.000 2.586 162 A HA 0.553 4.873 4.320 -0.000 0.000 0.291 162 A C -1.060 176.520 177.584 -0.005 0.000 1.062 162 A CA -0.568 51.484 52.037 0.025 0.000 0.666 162 A CB 1.850 20.855 19.000 0.009 0.000 1.281 162 A HN -0.059 nan 8.150 nan 0.000 0.421 163 T N -1.192 113.298 114.554 -0.107 0.000 2.718 163 T HA 0.840 5.190 4.350 -0.000 0.000 0.306 163 T C -1.522 173.083 174.700 -0.157 0.000 1.485 163 T CA 0.442 62.391 62.100 -0.252 0.000 0.997 163 T CB 1.491 69.910 68.868 -0.750 0.000 1.504 163 T HN 2.477 nan 8.240 nan 0.000 0.497 164 A N 1.173 123.902 122.820 -0.152 0.000 2.572 164 A HA 0.840 5.160 4.320 -0.000 0.000 0.295 164 A C -0.913 176.625 177.584 -0.076 0.000 1.072 164 A CA -0.586 51.403 52.037 -0.080 0.000 0.691 164 A CB 1.945 20.928 19.000 -0.028 0.000 1.291 164 A HN 0.814 nan 8.150 nan 0.000 0.404 165 T N -0.075 114.448 114.554 -0.052 0.000 2.916 165 T HA 0.866 5.216 4.350 -0.000 0.000 0.305 165 T C 0.003 174.689 174.700 -0.023 0.000 1.119 165 T CA 0.162 62.243 62.100 -0.032 0.000 1.008 165 T CB 1.774 70.617 68.868 -0.041 0.000 1.129 165 T HN 2.516 nan 8.240 nan 0.000 0.480 166 G N 2.320 111.116 108.800 -0.006 0.000 2.347 166 G HA2 0.151 4.111 3.960 -0.000 0.000 0.341 166 G HA3 0.151 4.111 3.960 -0.000 0.000 0.341 166 G C -2.705 172.199 174.900 0.007 0.000 1.287 166 G CA -0.697 44.397 45.100 -0.011 0.000 0.984 166 G HN 0.490 nan 8.290 nan 0.000 0.526 167 P HA 0.004 nan 4.420 nan 0.000 0.215 167 P C 1.111 178.421 177.300 0.016 0.000 1.153 167 P CA 1.599 64.707 63.100 0.012 0.000 0.853 167 P CB 0.047 31.750 31.700 0.006 0.000 0.788 168 K N -0.278 120.131 120.400 0.015 0.000 2.811 168 K HA 0.072 4.392 4.320 -0.000 0.000 0.217 168 K C 1.630 178.243 176.600 0.021 0.000 1.115 168 K CA -0.194 56.104 56.287 0.020 0.000 1.179 168 K CB -0.021 32.493 32.500 0.024 0.000 0.994 168 K HN 0.059 nan 8.250 nan 0.000 0.464 169 Q N 1.418 121.229 119.800 0.018 0.000 2.061 169 Q HA -0.287 4.053 4.340 -0.000 0.000 0.204 169 Q C 1.806 177.818 176.000 0.021 0.000 0.984 169 Q CA 1.932 57.745 55.803 0.016 0.000 0.846 169 Q CB 0.207 28.955 28.738 0.017 0.000 0.902 169 Q HN 0.341 nan 8.270 nan 0.000 0.421 170 Q N 0.728 120.542 119.800 0.023 0.000 2.061 170 Q HA -0.188 4.152 4.340 -0.000 0.000 0.204 170 Q C 1.750 177.767 176.000 0.029 0.000 0.984 170 Q CA 2.382 58.200 55.803 0.025 0.000 0.846 170 Q CB -0.169 28.582 28.738 0.022 0.000 0.902 170 Q HN 0.450 nan 8.270 nan 0.000 0.421 171 E N -0.208 120.009 120.200 0.028 0.000 2.077 171 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 171 E C 1.903 178.527 176.600 0.041 0.000 0.989 171 E CA 1.549 57.967 56.400 0.031 0.000 0.800 171 E CB -0.224 29.491 29.700 0.026 0.000 0.746 171 E HN 0.478 nan 8.360 nan 0.000 0.452 172 I N 0.363 120.958 120.570 0.042 0.000 2.252 172 I HA -0.225 3.945 4.170 -0.000 0.000 0.245 172 I C 2.047 178.196 176.117 0.054 0.000 1.102 172 I CA 1.255 62.586 61.300 0.051 0.000 1.385 172 I CB -0.931 37.094 38.000 0.042 0.000 1.064 172 I HN 0.110 nan 8.210 nan 0.000 0.414 173 T N 1.015 115.594 114.554 0.041 0.000 2.652 173 T HA -0.182 4.168 4.350 -0.000 0.000 0.267 173 T C 2.015 176.750 174.700 0.059 0.000 1.039 173 T CA 2.518 64.645 62.100 0.045 0.000 1.153 173 T CB -0.562 68.329 68.868 0.038 0.000 0.863 173 T HN 0.585 nan 8.240 nan 0.000 0.428 174 T N 1.304 115.891 114.554 0.055 0.000 2.788 174 T HA -0.139 4.211 4.350 -0.000 0.000 0.268 174 T C 1.906 176.653 174.700 0.077 0.000 1.044 174 T CA 1.302 63.437 62.100 0.059 0.000 1.139 174 T CB -0.516 68.379 68.868 0.046 0.000 0.867 174 T HN 0.308 nan 8.240 nan 0.000 0.454 175 N N 1.700 120.452 118.700 0.085 0.000 2.069 175 N HA -0.075 4.665 4.740 -0.000 0.000 0.191 175 N C 1.979 177.583 175.510 0.155 0.000 1.031 175 N CA 1.487 54.610 53.050 0.123 0.000 0.852 175 N CB -0.424 38.139 38.487 0.126 0.000 1.018 175 N HN 0.472 nan 8.380 nan 0.000 0.423 176 L N 0.954 122.249 121.223 0.119 0.000 2.046 176 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 176 L C 2.450 179.403 176.870 0.138 0.000 1.077 176 L CA 1.181 56.086 54.840 0.109 0.000 0.747 176 L CB -0.471 41.632 42.059 0.074 0.000 0.896 176 L HN 0.220 nan 8.230 nan 0.000 0.432 177 E N 0.294 120.559 120.200 0.108 0.000 2.058 177 E HA -0.241 4.109 4.350 -0.000 0.000 0.194 177 E C 1.921 178.581 176.600 0.100 0.000 0.997 177 E CA 1.659 58.115 56.400 0.094 0.000 0.801 177 E CB -0.219 29.524 29.700 0.072 0.000 0.746 177 E HN 0.555 nan 8.360 nan 0.000 0.450 178 N N -0.139 118.627 118.700 0.109 0.000 2.104 178 N HA -0.153 4.587 4.740 -0.000 0.000 0.190 178 N C 1.222 176.804 175.510 0.120 0.000 1.024 178 N CA 0.313 53.423 53.050 0.100 0.000 0.853 178 N CB -0.163 38.385 38.487 0.101 0.000 1.008 178 N HN 0.198 nan 8.380 nan 0.000 0.424 187 E N 2.249 122.125 120.200 -0.540 0.000 2.051 187 E HA -0.141 4.209 4.350 -0.000 0.000 0.192 187 E C 2.009 178.549 176.600 -0.099 0.000 0.991 187 E CA 2.056 58.173 56.400 -0.471 0.000 0.799 187 E CB -0.096 29.197 29.700 -0.679 0.000 0.748 187 E HN -0.081 nan 8.360 nan 0.000 0.449 188 K N 0.172 120.526 120.400 -0.076 0.000 2.217 188 K HA -0.007 4.313 4.320 -0.000 0.000 0.202 188 K C 2.006 178.668 176.600 0.103 0.000 1.051 188 K CA 0.511 56.810 56.287 0.020 0.000 0.952 188 K CB -0.159 32.348 32.500 0.012 0.000 0.736 188 K HN 0.091 nan 8.250 nan 0.000 0.453 189 V N 0.723 120.700 119.914 0.106 0.000 2.548 189 V HA -0.141 3.979 4.120 -0.000 0.000 0.249 189 V C 2.378 178.583 176.094 0.184 0.000 1.055 189 V CA 0.977 63.349 62.300 0.121 0.000 1.065 189 V CB -0.264 31.614 31.823 0.092 0.000 0.681 189 V HN -0.071 nan 8.190 nan 0.000 0.462 190 V N 0.110 120.144 119.914 0.200 0.000 2.358 190 V HA -0.248 3.872 4.120 -0.000 0.000 0.246 190 V C 2.407 178.605 176.094 0.173 0.000 1.047 190 V CA 1.986 64.403 62.300 0.196 0.000 1.035 190 V CB -0.604 31.369 31.823 0.249 0.000 0.658 190 V HN 0.609 nan 8.190 nan 0.000 0.452 191 E N -0.481 119.812 120.200 0.155 0.000 2.077 191 E HA -0.234 4.116 4.350 -0.000 0.000 0.193 191 E C 2.042 178.742 176.600 0.167 0.000 0.989 191 E CA 1.559 58.037 56.400 0.129 0.000 0.800 191 E CB -0.262 29.492 29.700 0.090 0.000 0.746 191 E HN 0.613 nan 8.360 nan 0.000 0.452 192 F N 1.758 121.751 119.950 0.071 0.000 2.095 192 F HA -0.224 4.303 4.527 -0.000 0.000 0.298 192 F C 2.184 178.067 175.800 0.138 0.000 1.104 192 F CA 1.554 59.618 58.000 0.107 0.000 1.232 192 F CB -0.511 38.510 39.000 0.035 0.000 0.987 192 F HN -0.048 nan 8.300 nan 0.000 0.475 193 A N 1.006 124.094 122.820 0.447 0.000 1.883 193 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 193 A C 2.365 180.037 177.584 0.146 0.000 1.186 193 A CA 2.150 54.364 52.037 0.295 0.000 0.624 193 A CB -1.317 17.810 19.000 0.211 0.000 0.822 193 A HN 0.523 nan 8.150 nan 0.000 0.444 194 I N -0.652 119.990 120.570 0.120 0.000 2.286 194 I HA -0.217 3.953 4.170 -0.000 0.000 0.248 194 I C 2.589 178.761 176.117 0.093 0.000 1.115 194 I CA 1.674 63.038 61.300 0.107 0.000 1.392 194 I CB -0.792 37.271 38.000 0.104 0.000 1.065 194 I HN 0.267 nan 8.210 nan 0.000 0.418 195 T N -0.521 114.040 114.554 0.012 0.000 2.652 195 T HA -0.214 4.136 4.350 -0.000 0.000 0.267 195 T C 1.837 176.415 174.700 -0.202 0.000 1.039 195 T CA 1.396 63.429 62.100 -0.111 0.000 1.153 195 T CB -0.425 68.322 68.868 -0.202 0.000 0.863 195 T HN 0.394 nan 8.240 nan 0.000 0.428 196 H N -0.041 118.876 119.070 -0.254 0.000 2.491 196 H HA 0.074 4.630 4.556 -0.000 0.000 0.290 196 H C 2.251 177.545 175.328 -0.058 0.000 1.050 196 H CA 1.269 57.189 56.048 -0.213 0.000 1.309 196 H CB -0.161 29.396 29.762 -0.341 0.000 1.392 196 H HN 0.315 nan 8.280 nan 0.000 0.554 197 M N 0.636 120.299 119.600 0.106 0.000 2.099 197 M HA -0.086 4.394 4.480 -0.000 0.000 0.262 197 M C 1.991 178.393 176.300 0.170 0.000 1.067 197 M CA 1.399 56.796 55.300 0.161 0.000 1.124 197 M CB -0.207 32.517 32.600 0.206 0.000 1.353 197 M HN 0.071 nan 8.290 nan 0.000 0.410 198 I N 0.385 121.031 120.570 0.126 0.000 2.142 198 I HA -0.304 3.866 4.170 -0.000 0.000 0.240 198 I C 1.771 177.838 176.117 -0.085 0.000 1.078 198 I CA 1.404 62.680 61.300 -0.039 0.000 1.343 198 I CB -0.840 37.109 38.000 -0.086 0.000 1.046 198 I HN 0.301 nan 8.210 nan 0.000 0.405 199 D N 1.220 121.562 120.400 -0.097 0.000 2.104 199 D HA -0.193 4.447 4.640 -0.000 0.000 0.194 199 D C 2.202 178.470 176.300 -0.053 0.000 0.994 199 D CA 1.761 55.697 54.000 -0.106 0.000 0.830 199 D CB -0.292 40.403 40.800 -0.175 0.000 0.959 199 D HN 0.381 nan 8.370 nan 0.000 0.452 200 A N 0.263 123.074 122.820 -0.014 0.000 1.929 200 A HA -0.024 4.296 4.320 -0.000 0.000 0.216 200 A C 2.274 179.864 177.584 0.010 0.000 1.176 200 A CA 0.735 52.781 52.037 0.014 0.000 0.628 200 A CB -0.515 18.514 19.000 0.047 0.000 0.816 200 A HN 0.212 nan 8.150 nan 0.000 0.444 201 L N -1.199 120.032 121.223 0.014 0.000 2.509 201 L HA 0.173 4.513 4.340 -0.000 0.000 0.222 201 L C 1.587 178.430 176.870 -0.045 0.000 1.123 201 L CA 0.480 55.325 54.840 0.008 0.000 0.856 201 L CB -0.436 41.661 42.059 0.064 0.000 0.985 201 L HN 0.560 nan 8.230 nan 0.000 0.456 202 G N 1.389 110.144 108.800 -0.075 0.000 2.273 202 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.280 202 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.280 202 G C 0.074 174.885 174.900 -0.149 0.000 1.047 202 G CA 0.582 45.623 45.100 -0.098 0.000 0.869 202 G HN 0.329 nan 8.290 nan 0.000 0.502 203 T N -0.908 113.494 114.554 -0.253 0.000 2.903 203 T HA 0.595 4.944 4.350 -0.000 0.000 0.299 203 T C -0.549 173.770 174.700 -0.635 0.000 1.093 203 T CA -0.624 61.244 62.100 -0.386 0.000 1.002 203 T CB 2.440 71.071 68.868 -0.395 0.000 1.127 203 T HN 0.260 nan 8.240 nan 0.000 0.488 204 E N 0.587 120.474 120.200 -0.521 0.000 2.248 204 E HA 0.673 5.023 4.350 -0.000 0.000 0.272 204 E C -1.532 174.746 176.600 -0.536 0.000 1.008 204 E CA -0.558 55.572 56.400 -0.451 0.000 0.856 204 E CB 0.702 30.283 29.700 -0.200 0.000 1.120 204 E HN 0.462 nan 8.360 nan 0.000 0.397 205 F N 1.202 121.146 119.950 -0.010 0.000 2.551 205 F HA 0.407 4.934 4.527 -0.000 0.000 0.316 205 F C 0.508 176.307 175.800 -0.001 0.000 1.089 205 F CA -0.977 57.020 58.000 -0.005 0.000 0.915 205 F CB 1.958 40.956 39.000 -0.002 0.000 1.186 205 F HN 0.461 nan 8.300 nan 0.000 0.456 206 S N 1.191 117.022 115.700 0.218 0.000 2.758 206 S HA 0.314 4.784 4.470 -0.000 0.000 0.292 206 S C 0.834 175.494 174.600 0.100 0.000 1.131 206 S CA -0.761 57.509 58.200 0.117 0.000 0.997 206 S CB 1.471 64.719 63.200 0.080 0.000 1.111 206 S HN 0.806 nan 8.310 nan 0.000 0.552 207 K N 0.337 120.775 120.400 0.063 0.000 2.362 207 K HA -0.000 4.320 4.320 -0.000 0.000 0.200 207 K C 0.396 177.012 176.600 0.026 0.000 1.046 207 K CA 1.113 57.425 56.287 0.042 0.000 0.952 207 K CB -0.522 31.999 32.500 0.035 0.000 0.753 207 K HN 0.471 nan 8.250 nan 0.000 0.466 208 N N 0.961 119.680 118.700 0.032 0.000 2.214 208 N HA 0.013 4.753 4.740 -0.000 0.000 0.214 208 N C -0.226 175.294 175.510 0.016 0.000 1.132 208 N CA 0.216 53.278 53.050 0.019 0.000 0.856 208 N CB 0.792 39.292 38.487 0.023 0.000 1.020 208 N HN 0.243 nan 8.380 nan 0.000 0.509 209 D N 0.202 120.614 120.400 0.020 0.000 2.379 209 D HA 0.226 4.866 4.640 -0.000 0.000 0.208 209 D C 0.580 176.779 176.300 -0.168 0.000 1.065 209 D CA 0.244 54.249 54.000 0.008 0.000 0.848 209 D CB 1.349 42.263 40.800 0.190 0.000 0.949 209 D HN 0.179 nan 8.370 nan 0.000 0.509 210 L N -0.121 121.002 121.223 -0.167 0.000 2.283 210 L HA 0.542 4.882 4.340 -0.000 0.000 0.259 210 L C -0.336 176.464 176.870 -0.117 0.000 1.027 210 L CA -0.853 53.849 54.840 -0.231 0.000 0.828 210 L CB 2.657 44.558 42.059 -0.264 0.000 1.380 210 L HN -0.281 nan 8.230 nan 0.000 0.425 211 E N 0.283 120.417 120.200 -0.110 0.000 2.304 211 E HA 0.592 4.942 4.350 -0.000 0.000 0.277 211 E C -2.033 174.529 176.600 -0.063 0.000 0.898 211 E CA -0.468 55.893 56.400 -0.066 0.000 0.764 211 E CB 2.671 32.342 29.700 -0.049 0.000 1.216 211 E HN 0.276 nan 8.360 nan 0.000 0.419 212 V N 2.268 122.150 119.914 -0.054 0.000 2.789 212 V HA 0.817 4.937 4.120 -0.000 0.000 0.311 212 V C 0.114 176.131 176.094 -0.127 0.000 1.073 212 V CA -0.568 61.694 62.300 -0.063 0.000 0.921 212 V CB 2.006 33.811 31.823 -0.031 0.000 1.009 212 V HN 0.726 nan 8.190 nan 0.000 0.426 213 G N 2.075 110.780 108.800 -0.159 0.000 2.566 213 G HA2 0.702 4.662 3.960 -0.000 0.000 0.311 213 G HA3 0.702 4.662 3.960 -0.000 0.000 0.311 213 G C -1.555 173.019 174.900 -0.543 0.000 1.322 213 G CA -0.565 44.313 45.100 -0.370 0.000 0.969 213 G HN 0.576 nan 8.290 nan 0.000 0.490 214 V N 0.489 119.701 119.914 -1.171 0.000 2.735 214 V HA 0.831 4.951 4.120 -0.000 0.000 0.310 214 V C 0.061 175.498 176.094 -1.094 0.000 1.061 214 V CA -0.865 60.796 62.300 -1.064 0.000 0.913 214 V CB 1.812 32.767 31.823 -1.448 0.000 1.005 214 V HN 1.185 nan 8.190 nan 0.000 0.428 215 A N 2.624 125.198 122.820 -0.410 0.000 2.330 215 A HA 0.919 5.239 4.320 -0.000 0.000 0.313 215 A C -0.047 177.490 177.584 -0.078 0.000 1.124 215 A CA -0.206 51.776 52.037 -0.093 0.000 0.774 215 A CB 1.437 20.549 19.000 0.185 0.000 1.198 215 A HN 1.038 nan 8.150 nan 0.000 0.465 216 T N -0.864 113.684 114.554 -0.010 0.000 2.888 216 T HA 0.630 4.980 4.350 -0.000 0.000 0.288 216 T C -0.169 174.586 174.700 0.091 0.000 1.063 216 T CA -0.932 61.204 62.100 0.061 0.000 1.010 216 T CB 0.909 69.842 68.868 0.109 0.000 1.214 216 T HN 0.582 nan 8.240 nan 0.000 0.533 217 K N 1.774 122.230 120.400 0.094 0.000 2.437 217 K HA 0.187 4.507 4.320 -0.000 0.000 0.277 217 K C -0.107 176.547 176.600 0.090 0.000 1.073 217 K CA 0.846 57.185 56.287 0.086 0.000 1.105 217 K CB -1.230 31.317 32.500 0.079 0.000 0.881 217 K HN 0.721 nan 8.250 nan 0.000 0.475 221 F N 5.814 125.808 119.950 0.074 0.000 2.507 221 F HA 0.725 5.252 4.527 -0.000 0.000 0.325 221 F C -1.555 174.262 175.800 0.028 0.000 1.116 221 F CA -0.525 57.441 58.000 -0.057 0.000 0.930 221 F CB 0.945 39.914 39.000 -0.052 0.000 1.146 221 F HN 0.444 nan 8.300 nan 0.000 0.447 222 F N 1.703 121.097 119.950 -0.928 0.000 2.643 222 F HA 0.804 5.331 4.527 -0.000 0.000 0.314 222 F C -1.031 174.303 175.800 -0.778 0.000 1.096 222 F CA -0.964 56.662 58.000 -0.623 0.000 0.953 222 F CB 1.246 40.019 39.000 -0.379 0.000 1.345 222 F HN 0.505 nan 8.300 nan 0.000 0.468 223 T N 0.130 114.560 114.554 -0.207 0.000 2.888 223 T HA 0.722 5.072 4.350 -0.000 0.000 0.284 223 T C -0.561 174.134 174.700 -0.008 0.000 1.017 223 T CA -0.848 61.139 62.100 -0.189 0.000 1.022 223 T CB 1.465 70.281 68.868 -0.086 0.000 1.013 223 T HN 0.796 nan 8.240 nan 0.000 0.465 224 L N 2.643 123.852 121.223 -0.023 0.000 2.418 224 L HA 0.471 4.811 4.340 -0.000 0.000 0.265 224 L C 1.170 178.059 176.870 0.031 0.000 1.143 224 L CA -0.893 53.979 54.840 0.053 0.000 0.809 224 L CB 1.049 43.155 42.059 0.079 0.000 1.124 224 L HN 0.974 nan 8.230 nan 0.000 0.456 225 S N 0.742 116.469 115.700 0.044 0.000 2.693 225 S HA 0.432 4.902 4.470 -0.000 0.000 0.276 225 S C 1.004 175.621 174.600 0.029 0.000 1.192 225 S CA -0.237 57.979 58.200 0.026 0.000 0.994 225 S CB 1.635 64.850 63.200 0.024 0.000 1.012 225 S HN 0.691 nan 8.310 nan 0.000 0.550 226 A N 0.857 123.688 122.820 0.019 0.000 1.948 226 A HA -0.139 4.181 4.320 -0.000 0.000 0.220 226 A C 2.110 179.712 177.584 0.030 0.000 1.177 226 A CA 1.658 53.707 52.037 0.020 0.000 0.636 226 A CB -0.911 18.098 19.000 0.014 0.000 0.815 226 A HN 0.839 nan 8.150 nan 0.000 0.449 227 E N 0.254 120.473 120.200 0.031 0.000 2.072 227 E HA -0.138 4.212 4.350 -0.000 0.000 0.190 227 E C 1.753 178.382 176.600 0.049 0.000 0.982 227 E CA 1.306 57.726 56.400 0.034 0.000 0.803 227 E CB -0.700 29.016 29.700 0.028 0.000 0.755 227 E HN 0.836 nan 8.360 nan 0.000 0.453 228 N N 0.684 119.424 118.700 0.066 0.000 2.223 228 N HA -0.088 4.652 4.740 -0.000 0.000 0.185 228 N C 1.999 177.571 175.510 0.103 0.000 1.016 228 N CA 0.682 53.794 53.050 0.104 0.000 0.863 228 N CB -0.048 38.532 38.487 0.155 0.000 0.983 228 N HN 0.134 nan 8.380 nan 0.000 0.429 229 I N 0.867 121.485 120.570 0.079 0.000 2.286 229 I HA -0.178 3.992 4.170 -0.000 0.000 0.245 229 I C 2.524 178.676 176.117 0.057 0.000 1.104 229 I CA 1.041 62.382 61.300 0.068 0.000 1.397 229 I CB -0.337 37.688 38.000 0.042 0.000 1.072 229 I HN 0.130 nan 8.210 nan 0.000 0.417 230 E N 1.732 121.961 120.200 0.048 0.000 2.085 230 E HA -0.297 4.053 4.350 -0.000 0.000 0.194 230 E C 2.017 178.640 176.600 0.038 0.000 0.994 230 E CA 1.720 58.145 56.400 0.041 0.000 0.801 230 E CB -0.200 29.520 29.700 0.033 0.000 0.743 230 E HN 0.426 nan 8.360 nan 0.000 0.453 231 E N -0.649 119.574 120.200 0.038 0.000 2.118 231 E HA -0.260 4.090 4.350 -0.000 0.000 0.195 231 E C 2.044 178.660 176.600 0.026 0.000 0.992 231 E CA 1.006 57.423 56.400 0.028 0.000 0.804 231 E CB -0.005 29.712 29.700 0.029 0.000 0.741 231 E HN 0.011 nan 8.360 nan 0.000 0.458 232 R N -0.149 120.377 120.500 0.043 0.000 2.073 232 R HA -0.046 4.294 4.340 -0.000 0.000 0.229 232 R C 2.170 178.497 176.300 0.044 0.000 1.120 232 R CA 0.738 56.866 56.100 0.046 0.000 0.967 232 R CB -0.521 29.824 30.300 0.076 0.000 0.862 232 R HN 0.177 nan 8.270 nan 0.000 0.436 233 L N -0.321 120.931 121.223 0.050 0.000 2.083 233 L HA -0.115 4.225 4.340 -0.000 0.000 0.209 233 L C 2.162 179.052 176.870 0.033 0.000 1.083 233 L CA 1.330 56.201 54.840 0.051 0.000 0.752 233 L CB -0.770 41.326 42.059 0.061 0.000 0.899 233 L HN -0.004 nan 8.230 nan 0.000 0.433 234 V N -0.402 119.527 119.914 0.026 0.000 2.295 234 V HA -0.297 3.823 4.120 -0.000 0.000 0.246 234 V C 2.700 178.800 176.094 0.010 0.000 1.049 234 V CA 1.624 63.934 62.300 0.016 0.000 1.024 234 V CB -1.091 30.740 31.823 0.012 0.000 0.648 234 V HN 0.496 nan 8.190 nan 0.000 0.447 235 A N 0.819 123.644 122.820 0.009 0.000 1.908 235 A HA -0.216 4.104 4.320 -0.000 0.000 0.218 235 A C 2.104 179.693 177.584 0.007 0.000 1.181 235 A CA 2.232 54.271 52.037 0.004 0.000 0.627 235 A CB -0.686 18.313 19.000 -0.002 0.000 0.818 235 A HN 0.748 nan 8.150 nan 0.000 0.445 236 I N -2.698 117.880 120.570 0.014 0.000 2.676 236 I HA 0.095 4.265 4.170 -0.000 0.000 0.259 236 I C 2.214 178.331 176.117 0.000 0.000 1.194 236 I CA 1.357 62.663 61.300 0.009 0.000 1.473 236 I CB -0.453 37.557 38.000 0.017 0.000 1.096 236 I HN 0.125 nan 8.210 nan 0.000 0.443 237 A N 1.063 123.885 122.820 0.003 0.000 1.968 237 A HA -0.047 4.273 4.320 -0.000 0.000 0.217 237 A C 1.829 179.409 177.584 -0.005 0.000 1.169 237 A CA 1.061 53.096 52.037 -0.003 0.000 0.638 237 A CB -0.669 18.332 19.000 0.001 0.000 0.812 237 A HN 0.626 nan 8.150 nan 0.000 0.446 238 E N -0.639 119.560 120.200 -0.003 0.000 2.351 238 E HA 0.104 4.454 4.350 -0.000 0.000 0.236 238 E C 0.698 177.296 176.600 -0.004 0.000 1.341 238 E CA -0.067 56.331 56.400 -0.004 0.000 1.579 238 E CB 0.089 29.788 29.700 -0.002 0.000 1.393 238 E HN 0.736 nan 8.360 nan 0.000 0.438 239 Q N -0.207 119.589 119.800 -0.007 0.000 2.106 239 Q HA 0.036 4.376 4.340 -0.000 0.000 0.230 239 Q C -0.100 175.892 176.000 -0.013 0.000 0.720 239 Q CA -0.040 55.759 55.803 -0.007 0.000 0.899 239 Q CB 0.893 29.629 28.738 -0.004 0.000 1.232 239 Q HN 0.156 nan 8.270 nan 0.000 0.461 240 D N 0.000 120.389 120.400 -0.019 0.000 6.856 240 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 240 D CA 0.000 53.985 54.000 -0.025 0.000 0.868 240 D CB 0.000 40.779 40.800 -0.035 0.000 0.688 240 D HN 0.000 nan 8.370 nan 0.000 0.683