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 3pcb_1_D DATA FIRST_RESID 1 DATA SEQUENCE PIELLPETPS QTAGPYVHIG LALEAAGNPT RDQEIWNRLA KPDAPGEHIL DATA SEQUENCE LLGQVYDGNG HLVRDSFLEV WQADANGEYQ DAYNLENAFN SFGRTATTFD DATA SEQUENCE AGEWTLHTVK PGVVNNAAGV PMAPHINISL FARGINIHLH TRLYFDDEAQ DATA SEQUENCE ANAKCPVLNL IEQPQRRETL IAKRCEVDGK TAYRFDIRIQ GEGETVFFDF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.302 177.300 0.003 0.000 1.155 1 P CA 0.000 63.102 63.100 0.003 0.000 0.800 1 P CB 0.000 31.702 31.700 0.003 0.000 0.726 2 I N 1.489 122.061 120.570 0.003 0.000 2.441 2 I HA 0.242 4.412 4.170 -0.000 0.000 0.287 2 I C 0.273 176.392 176.117 0.003 0.000 1.049 2 I CA -0.042 61.260 61.300 0.003 0.000 1.381 2 I CB 0.568 38.570 38.000 0.003 0.000 1.409 2 I HN 0.292 nan 8.210 nan 0.000 0.523 3 E N 5.641 125.843 120.200 0.003 0.000 2.199 3 E HA 0.481 4.831 4.350 -0.000 0.000 0.269 3 E C -0.618 175.984 176.600 0.003 0.000 0.899 3 E CA -0.876 55.526 56.400 0.003 0.000 0.772 3 E CB 2.789 32.491 29.700 0.002 0.000 1.155 3 E HN 0.211 nan 8.360 nan 0.000 0.408 4 L N 1.206 122.431 121.223 0.003 0.000 2.635 4 L HA 0.424 4.764 4.340 -0.000 0.000 0.250 4 L C 0.311 177.182 176.870 0.003 0.000 1.117 4 L CA -0.810 54.032 54.840 0.003 0.000 0.834 4 L CB 0.227 42.289 42.059 0.004 0.000 1.544 4 L HN 0.444 nan 8.230 nan 0.000 0.511 5 L N 2.644 123.868 121.223 0.003 0.000 2.416 5 L HA 0.219 4.558 4.340 -0.000 0.000 0.272 5 L C -1.785 175.087 176.870 0.004 0.000 1.161 5 L CA -1.550 53.291 54.840 0.002 0.000 0.845 5 L CB 0.091 42.151 42.059 0.002 0.000 1.119 5 L HN 0.477 nan 8.230 nan 0.000 0.464 6 P HA 0.092 nan 4.420 nan 0.000 0.275 6 P C -0.593 176.710 177.300 0.006 0.000 1.227 6 P CA -0.469 62.634 63.100 0.004 0.000 0.781 6 P CB 0.938 32.639 31.700 0.003 0.000 0.906 7 E N 1.280 121.485 120.200 0.008 0.000 2.398 7 E HA 0.063 4.413 4.350 -0.000 0.000 0.263 7 E C -0.378 176.229 176.600 0.011 0.000 1.046 7 E CA -0.207 56.200 56.400 0.012 0.000 0.908 7 E CB 0.421 30.131 29.700 0.016 0.000 0.963 7 E HN 0.353 nan 8.360 nan 0.000 0.431 8 T N 5.698 120.260 114.554 0.013 0.000 2.902 8 T HA 0.123 4.473 4.350 -0.000 0.000 0.301 8 T C -2.193 172.518 174.700 0.019 0.000 1.012 8 T CA -0.883 61.224 62.100 0.013 0.000 1.151 8 T CB 0.534 69.409 68.868 0.012 0.000 0.946 8 T HN 0.389 nan 8.240 nan 0.000 0.542 9 P HA 0.230 nan 4.420 nan 0.000 0.271 9 P C -0.213 177.104 177.300 0.027 0.000 1.216 9 P CA -0.376 62.734 63.100 0.016 0.000 0.776 9 P CB 0.595 32.300 31.700 0.009 0.000 0.881 10 S N 2.233 117.955 115.700 0.036 0.000 2.600 10 S HA 0.242 4.712 4.470 -0.000 0.000 0.265 10 S C -0.574 174.050 174.600 0.040 0.000 1.325 10 S CA -0.262 57.974 58.200 0.060 0.000 1.002 10 S CB -0.040 63.205 63.200 0.074 0.000 0.921 10 S HN 0.321 nan 8.310 nan 0.000 0.554 11 Q N 1.126 120.958 119.800 0.053 0.000 2.377 11 Q HA 0.231 4.571 4.340 -0.000 0.000 0.279 11 Q C -0.588 175.447 176.000 0.058 0.000 1.049 11 Q CA -0.608 55.217 55.803 0.037 0.000 0.825 11 Q CB 1.523 30.273 28.738 0.021 0.000 1.401 11 Q HN 0.803 nan 8.270 nan 0.000 0.404 12 T N 0.090 114.667 114.554 0.039 0.000 2.908 12 T HA 0.120 4.470 4.350 -0.000 0.000 0.325 12 T C 1.212 175.939 174.700 0.046 0.000 1.092 12 T CA 0.903 63.031 62.100 0.047 0.000 1.125 12 T CB 0.503 69.377 68.868 0.009 0.000 1.016 12 T HN 0.644 nan 8.240 nan 0.000 0.550 13 A N 3.423 126.287 122.820 0.073 0.000 2.014 13 A HA 0.474 4.794 4.320 -0.000 0.000 0.218 13 A C 1.482 179.037 177.584 -0.048 0.000 1.163 13 A CA 1.094 53.140 52.037 0.015 0.000 0.652 13 A CB -1.367 17.655 19.000 0.038 0.000 0.808 13 A HN 2.031 nan 8.150 nan 0.000 0.449 14 G N -1.461 107.309 108.800 -0.050 0.000 2.795 14 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.664 14 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.664 14 G C -1.392 173.383 174.900 -0.209 0.000 1.381 14 G CA -0.168 44.863 45.100 -0.116 0.000 0.853 14 G HN 0.194 nan 8.290 nan 0.000 0.545 15 P HA 0.021 nan 4.420 nan 0.000 0.229 15 P C 0.695 177.634 177.300 -0.602 0.000 1.160 15 P CA 1.370 64.139 63.100 -0.551 0.000 0.777 15 P CB 0.013 31.247 31.700 -0.778 0.000 0.814 16 Y N -1.196 119.032 120.300 -0.120 0.000 2.571 16 Y HA 0.145 4.695 4.550 -0.001 0.000 0.275 16 Y C 2.241 178.055 175.900 -0.143 0.000 1.179 16 Y CA -0.875 57.162 58.100 -0.105 0.000 1.242 16 Y CB -1.141 37.276 38.460 -0.071 0.000 1.126 16 Y HN -0.231 nan 8.280 nan 0.000 0.524 17 V N 0.210 120.024 119.914 -0.167 0.000 2.439 17 V HA -0.386 3.734 4.120 -0.000 0.000 0.253 17 V C 1.875 177.834 176.094 -0.225 0.000 1.074 17 V CA 2.429 64.576 62.300 -0.256 0.000 1.076 17 V CB -0.292 31.325 31.823 -0.343 0.000 0.664 17 V HN 0.598 nan 8.190 nan 0.000 0.461 18 H N 0.137 119.218 119.070 0.018 0.000 2.387 18 H HA -0.134 4.422 4.556 -0.000 0.000 0.299 18 H C 2.326 177.645 175.328 -0.014 0.000 1.099 18 H CA 1.927 57.994 56.048 0.032 0.000 1.315 18 H CB -0.266 29.620 29.762 0.207 0.000 1.380 18 H HN 0.657 nan 8.280 nan 0.000 0.513 19 I N -0.765 119.878 120.570 0.122 0.000 2.335 19 I HA -0.110 4.060 4.170 -0.000 0.000 0.251 19 I C 2.299 178.406 176.117 -0.016 0.000 1.129 19 I CA 1.939 63.267 61.300 0.045 0.000 1.402 19 I CB -0.366 37.653 38.000 0.032 0.000 1.069 19 I HN 0.195 nan 8.210 nan 0.000 0.424 20 G N 1.358 110.126 108.800 -0.054 0.000 2.441 20 G HA2 0.159 4.118 3.960 -0.000 0.000 0.212 20 G HA3 0.159 4.118 3.960 -0.000 0.000 0.212 20 G C 1.479 176.305 174.900 -0.124 0.000 1.164 20 G CA 0.275 45.319 45.100 -0.094 0.000 0.811 20 G HN 0.422 nan 8.290 nan 0.000 0.535 21 L N -0.231 120.879 121.223 -0.190 0.000 3.016 21 L HA 0.523 4.863 4.340 -0.000 0.000 0.267 21 L C 0.731 177.581 176.870 -0.033 0.000 1.182 21 L CA 0.106 54.822 54.840 -0.207 0.000 0.997 21 L CB 1.016 42.667 42.059 -0.680 0.000 1.354 21 L HN 0.215 nan 8.230 nan 0.000 0.569 22 A N -0.270 122.532 122.820 -0.030 0.000 3.464 22 A HA 0.373 4.693 4.320 -0.000 0.000 0.243 22 A C 0.516 177.964 177.584 -0.226 0.000 1.100 22 A CA -0.327 51.636 52.037 -0.124 0.000 0.957 22 A CB 0.007 19.103 19.000 0.161 0.000 1.340 22 A HN 0.068 nan 8.150 nan 0.000 0.645 23 L N 0.368 121.464 121.223 -0.212 0.000 1.978 23 L HA -0.241 4.099 4.340 -0.000 0.000 0.218 23 L C 2.413 179.162 176.870 -0.201 0.000 1.075 23 L CA 2.663 57.408 54.840 -0.158 0.000 0.767 23 L CB -0.658 41.331 42.059 -0.117 0.000 0.890 23 L HN 0.777 nan 8.230 nan 0.000 0.434 24 E N -0.802 119.194 120.200 -0.339 0.000 2.070 24 E HA -0.288 4.062 4.350 -0.000 0.000 0.197 24 E C 2.208 178.638 176.600 -0.284 0.000 1.004 24 E CA 1.283 57.492 56.400 -0.318 0.000 0.805 24 E CB -0.136 29.284 29.700 -0.467 0.000 0.744 24 E HN 0.492 nan 8.360 nan 0.000 0.451 25 A N 0.771 123.347 122.820 -0.407 0.000 1.933 25 A HA -0.095 4.224 4.320 -0.000 0.000 0.218 25 A C 2.267 179.694 177.584 -0.262 0.000 1.175 25 A CA 1.670 53.472 52.037 -0.392 0.000 0.628 25 A CB -0.524 18.170 19.000 -0.510 0.000 0.814 25 A HN 0.374 nan 8.150 nan 0.000 0.444 26 A N -1.628 121.162 122.820 -0.050 0.000 2.167 26 A HA 0.382 4.702 4.320 -0.000 0.000 0.214 26 A C 1.770 179.437 177.584 0.137 0.000 1.151 26 A CA 1.268 53.426 52.037 0.201 0.000 0.735 26 A CB -0.972 18.141 19.000 0.189 0.000 0.802 26 A HN 1.968 nan 8.150 nan 0.000 0.467 27 G N -0.509 108.302 108.800 0.018 0.000 2.248 27 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.263 27 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.263 27 G C -0.446 174.457 174.900 0.006 0.000 1.082 27 G CA 0.184 45.292 45.100 0.013 0.000 0.863 27 G HN 0.487 nan 8.290 nan 0.000 0.495 28 N N 0.251 118.940 118.700 -0.018 0.000 2.362 28 N HA 0.660 5.400 4.740 -0.000 0.000 0.299 28 N C -2.382 173.105 175.510 -0.039 0.000 1.170 28 N CA -1.670 51.368 53.050 -0.020 0.000 0.825 28 N CB 1.840 40.318 38.487 -0.016 0.000 1.299 28 N HN 0.090 nan 8.380 nan 0.000 0.502 29 P HA 0.037 nan 4.420 nan 0.000 0.265 29 P C -0.138 177.137 177.300 -0.042 0.000 1.193 29 P CA 0.036 63.117 63.100 -0.032 0.000 0.765 29 P CB 0.103 31.790 31.700 -0.022 0.000 0.823 30 T N 1.265 115.790 114.554 -0.047 0.000 2.897 30 T HA 0.534 4.884 4.350 -0.000 0.000 0.278 30 T C 0.494 175.178 174.700 -0.027 0.000 0.981 30 T CA -0.832 61.237 62.100 -0.052 0.000 0.973 30 T CB 1.267 70.091 68.868 -0.074 0.000 1.092 30 T HN 0.283 nan 8.240 nan 0.000 0.543 31 R N -0.034 120.455 120.500 -0.018 0.000 2.606 31 R HA 0.357 4.697 4.340 -0.000 0.000 0.249 31 R C 1.015 177.321 176.300 0.010 0.000 1.127 31 R CA -0.871 55.227 56.100 -0.002 0.000 1.133 31 R CB 0.275 30.576 30.300 0.003 0.000 1.243 31 R HN 0.628 nan 8.270 nan 0.000 0.558 32 D N 0.970 121.380 120.400 0.017 0.000 2.116 32 D HA -0.155 4.485 4.640 -0.000 0.000 0.193 32 D C -0.082 176.244 176.300 0.042 0.000 0.998 32 D CA 1.763 55.779 54.000 0.026 0.000 0.836 32 D CB 0.284 41.100 40.800 0.026 0.000 0.951 32 D HN 0.349 nan 8.370 nan 0.000 0.449 33 Q N 0.313 120.145 119.800 0.054 0.000 2.321 33 Q HA 0.367 4.707 4.340 -0.000 0.000 0.270 33 Q C -0.744 175.317 176.000 0.102 0.000 1.032 33 Q CA -0.597 55.259 55.803 0.089 0.000 0.784 33 Q CB 2.578 31.378 28.738 0.104 0.000 1.264 33 Q HN -0.037 nan 8.270 nan 0.000 0.448 34 E N 2.253 122.533 120.200 0.135 0.000 2.317 34 E HA 0.443 4.792 4.350 -0.000 0.000 0.270 34 E C -0.720 176.039 176.600 0.265 0.000 0.885 34 E CA -0.770 55.721 56.400 0.152 0.000 0.760 34 E CB 2.384 32.134 29.700 0.084 0.000 1.227 34 E HN 0.541 nan 8.360 nan 0.000 0.434 35 I N 2.255 122.988 120.570 0.271 0.000 2.322 35 I HA 0.254 4.424 4.170 -0.000 0.000 0.292 35 I C 0.301 176.705 176.117 0.477 0.000 1.060 35 I CA -0.215 61.280 61.300 0.325 0.000 1.309 35 I CB 0.634 38.740 38.000 0.177 0.000 1.415 35 I HN 0.267 nan 8.210 nan 0.000 0.492 36 W N 5.976 127.357 121.300 0.136 0.000 3.810 36 W HA 0.187 4.846 4.660 -0.001 0.000 0.395 36 W C 0.504 177.061 176.519 0.062 0.000 1.216 36 W CA -0.586 56.814 57.345 0.092 0.000 0.895 36 W CB 1.232 30.750 29.460 0.096 0.000 2.031 36 W HN 0.520 nan 8.180 nan 0.000 0.639 37 N N 1.751 120.018 118.700 -0.720 0.000 2.362 37 N HA 0.019 4.759 4.740 -0.000 0.000 0.204 37 N C -0.411 175.032 175.510 -0.112 0.000 1.166 37 N CA 0.178 52.899 53.050 -0.548 0.000 0.831 37 N CB -0.143 37.824 38.487 -0.868 0.000 1.008 37 N HN 0.158 nan 8.380 nan 0.000 0.472 38 R N 0.296 120.807 120.500 0.017 0.000 2.335 38 R HA 0.326 4.666 4.340 -0.000 0.000 0.302 38 R C 0.302 176.625 176.300 0.038 0.000 1.147 38 R CA -0.428 55.731 56.100 0.098 0.000 1.111 38 R CB 0.360 30.727 30.300 0.110 0.000 1.122 38 R HN 0.004 nan 8.270 nan 0.000 0.557 39 L N 1.411 122.628 121.223 -0.009 0.000 2.240 39 L HA 0.259 4.599 4.340 -0.000 0.000 0.211 39 L C 0.702 177.493 176.870 -0.132 0.000 1.106 39 L CA 1.060 55.802 54.840 -0.164 0.000 0.793 39 L CB -0.074 41.833 42.059 -0.254 0.000 0.927 39 L HN 0.509 nan 8.230 nan 0.000 0.446 40 A N -0.955 121.914 122.820 0.082 0.000 2.386 40 A HA 0.606 4.926 4.320 -0.000 0.000 0.311 40 A C -0.369 177.309 177.584 0.157 0.000 1.068 40 A CA -0.676 51.467 52.037 0.176 0.000 0.743 40 A CB 0.960 20.054 19.000 0.156 0.000 1.258 40 A HN 0.012 nan 8.150 nan 0.000 0.429 41 K N 2.214 122.711 120.400 0.161 0.000 2.098 41 K HA 0.364 4.684 4.320 -0.000 0.000 0.261 41 K C -1.832 174.904 176.600 0.228 0.000 0.987 41 K CA -1.876 54.496 56.287 0.142 0.000 0.916 41 K CB 1.076 33.630 32.500 0.090 0.000 1.039 41 K HN 0.293 nan 8.250 nan 0.000 0.455 42 P HA -0.258 nan 4.420 nan 0.000 0.219 42 P C 0.285 177.592 177.300 0.011 0.000 1.151 42 P CA 1.535 64.658 63.100 0.038 0.000 0.850 42 P CB 0.088 31.778 31.700 -0.016 0.000 0.784 43 D N -1.785 118.658 120.400 0.072 0.000 2.395 43 D HA 0.132 4.772 4.640 -0.000 0.000 0.226 43 D C 0.122 176.489 176.300 0.112 0.000 1.146 43 D CA -0.313 53.720 54.000 0.056 0.000 0.830 43 D CB -0.207 40.610 40.800 0.028 0.000 0.958 43 D HN 0.000 nan 8.370 nan 0.000 0.501 44 A N 1.616 124.569 122.820 0.222 0.000 2.354 44 A HA 0.519 4.838 4.320 -0.000 0.000 0.269 44 A C -2.350 175.329 177.584 0.159 0.000 1.109 44 A CA -1.192 50.940 52.037 0.158 0.000 0.800 44 A CB 0.319 19.406 19.000 0.144 0.000 1.045 44 A HN 0.088 nan 8.150 nan 0.000 0.489 45 P HA 0.476 nan 4.420 nan 0.000 0.272 45 P C 0.540 177.782 177.300 -0.097 0.000 1.223 45 P CA 1.210 64.295 63.100 -0.025 0.000 0.784 45 P CB 0.737 32.392 31.700 -0.075 0.000 0.923 46 G N 0.643 109.406 108.800 -0.061 0.000 2.498 46 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.651 46 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.651 46 G C -1.247 173.652 174.900 -0.002 0.000 1.284 46 G CA -0.765 44.268 45.100 -0.111 0.000 0.950 46 G HN 0.675 nan 8.290 nan 0.000 0.511 47 E N 0.418 120.589 120.200 -0.049 0.000 2.089 47 E HA 0.300 4.650 4.350 -0.000 0.000 0.284 47 E C 0.093 176.712 176.600 0.031 0.000 1.023 47 E CA -0.546 55.869 56.400 0.026 0.000 0.819 47 E CB 0.025 29.705 29.700 -0.034 0.000 1.076 47 E HN 0.501 nan 8.360 nan 0.000 0.396 48 H N 5.565 124.627 119.070 -0.013 0.000 2.848 48 H HA 0.178 4.734 4.556 -0.000 0.000 0.317 48 H C 0.428 175.788 175.328 0.054 0.000 1.046 48 H CA 0.215 56.280 56.048 0.028 0.000 1.470 48 H CB 0.459 30.245 29.762 0.040 0.000 1.483 48 H HN 0.482 nan 8.280 nan 0.000 0.548 49 I N 0.698 121.355 120.570 0.145 0.000 3.174 49 I HA 0.460 4.629 4.170 -0.000 0.000 0.313 49 I C -1.438 174.779 176.117 0.167 0.000 1.155 49 I CA -1.436 59.966 61.300 0.169 0.000 0.977 49 I CB 2.408 40.546 38.000 0.230 0.000 1.248 49 I HN 0.270 nan 8.210 nan 0.000 0.453 50 L N 3.583 124.899 121.223 0.155 0.000 2.341 50 L HA 0.665 5.005 4.340 -0.000 0.000 0.278 50 L C -1.607 175.333 176.870 0.116 0.000 1.005 50 L CA -0.284 54.603 54.840 0.079 0.000 0.818 50 L CB 1.664 43.750 42.059 0.044 0.000 1.259 50 L HN 0.613 nan 8.230 nan 0.000 0.418 51 L N 6.550 127.815 121.223 0.070 0.000 2.322 51 L HA 0.675 5.015 4.340 -0.000 0.000 0.281 51 L C -0.873 175.912 176.870 -0.142 0.000 1.014 51 L CA -0.820 54.088 54.840 0.114 0.000 0.815 51 L CB 1.728 43.962 42.059 0.292 0.000 1.247 51 L HN 0.581 nan 8.230 nan 0.000 0.421 52 L N 0.791 121.778 121.223 -0.394 0.000 2.469 52 L HA 1.057 5.397 4.340 -0.000 0.000 0.256 52 L C -0.716 175.527 176.870 -1.046 0.000 1.006 52 L CA -0.319 54.018 54.840 -0.839 0.000 0.832 52 L CB 1.453 43.256 42.059 -0.426 0.000 1.421 52 L HN 0.650 nan 8.230 nan 0.000 0.410 53 G N 0.881 108.808 108.800 -1.454 0.000 2.466 53 G HA2 0.499 4.459 3.960 -0.000 0.000 0.291 53 G HA3 0.499 4.459 3.960 -0.000 0.000 0.291 53 G C -2.095 172.419 174.900 -0.643 0.000 1.460 53 G CA -0.578 44.007 45.100 -0.859 0.000 0.791 53 G HN 0.757 nan 8.290 nan 0.000 0.505 54 Q N -1.212 118.478 119.800 -0.184 0.000 2.399 54 Q HA 0.725 5.065 4.340 -0.000 0.000 0.276 54 Q C -1.055 174.926 176.000 -0.031 0.000 1.098 54 Q CA -1.041 54.691 55.803 -0.119 0.000 0.827 54 Q CB 3.210 31.827 28.738 -0.202 0.000 1.386 54 Q HN 0.388 nan 8.270 nan 0.000 0.443 55 V N 1.618 121.435 119.914 -0.160 0.000 2.487 55 V HA 0.444 4.564 4.120 -0.000 0.000 0.298 55 V C -1.410 174.498 176.094 -0.310 0.000 1.028 55 V CA -0.779 61.483 62.300 -0.062 0.000 0.860 55 V CB 0.889 32.764 31.823 0.087 0.000 0.991 55 V HN 0.620 nan 8.190 nan 0.000 0.427 56 Y N 2.203 122.544 120.300 0.069 0.000 2.468 56 Y HA 0.570 5.120 4.550 -0.001 0.000 0.342 56 Y C 0.356 176.284 175.900 0.047 0.000 1.021 56 Y CA -1.016 57.115 58.100 0.051 0.000 1.079 56 Y CB 1.590 40.059 38.460 0.015 0.000 1.226 56 Y HN 0.841 nan 8.280 nan 0.000 0.460 57 D N -0.175 120.338 120.400 0.188 0.000 2.478 57 D HA 0.222 4.862 4.640 -0.000 0.000 0.269 57 D C 1.390 177.740 176.300 0.082 0.000 1.232 57 D CA -0.456 53.612 54.000 0.113 0.000 1.059 57 D CB 0.362 41.220 40.800 0.096 0.000 1.104 57 D HN 0.644 nan 8.370 nan 0.000 0.566 58 G N -1.175 107.649 108.800 0.041 0.000 2.559 58 G HA2 -0.201 3.758 3.960 -0.000 0.000 0.216 58 G HA3 -0.201 3.758 3.960 -0.000 0.000 0.216 58 G C 0.902 175.778 174.900 -0.040 0.000 1.126 58 G CA 0.137 45.242 45.100 0.008 0.000 0.778 58 G HN 0.438 nan 8.290 nan 0.000 0.543 59 N N 0.233 118.882 118.700 -0.085 0.000 2.280 59 N HA 0.118 4.858 4.740 -0.000 0.000 0.192 59 N C 1.602 176.857 175.510 -0.426 0.000 1.109 59 N CA 0.740 53.642 53.050 -0.248 0.000 0.855 59 N CB 0.520 38.846 38.487 -0.268 0.000 0.974 59 N HN 0.330 nan 8.380 nan 0.000 0.482 60 G N 0.768 109.459 108.800 -0.182 0.000 2.147 60 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.244 60 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.244 60 G C -0.410 174.554 174.900 0.106 0.000 1.005 60 G CA 0.111 45.173 45.100 -0.063 0.000 0.713 60 G HN 0.551 nan 8.290 nan 0.000 0.515 61 H N -1.030 118.169 119.070 0.215 0.000 2.472 61 H HA 0.596 5.151 4.556 -0.001 0.000 0.335 61 H C 0.829 176.223 175.328 0.109 0.000 1.136 61 H CA -1.119 55.023 56.048 0.158 0.000 1.264 61 H CB 1.276 31.089 29.762 0.085 0.000 1.486 61 H HN 0.148 nan 8.280 nan 0.000 0.517 62 L N 2.714 124.020 121.223 0.139 0.000 2.455 62 L HA 0.043 4.383 4.340 -0.000 0.000 0.272 62 L C -0.310 176.558 176.870 -0.003 0.000 1.174 62 L CA -0.367 54.413 54.840 -0.100 0.000 0.869 62 L CB 0.568 42.569 42.059 -0.096 0.000 1.130 62 L HN 0.386 nan 8.230 nan 0.000 0.474 63 V N 5.639 125.532 119.914 -0.035 0.000 2.353 63 V HA 0.163 4.283 4.120 -0.000 0.000 0.264 63 V C 0.999 177.144 176.094 0.085 0.000 1.049 63 V CA -0.165 62.162 62.300 0.045 0.000 0.896 63 V CB 0.834 32.690 31.823 0.054 0.000 1.025 63 V HN 0.713 nan 8.190 nan 0.000 0.475 64 R N 2.231 122.805 120.500 0.124 0.000 2.334 64 R HA 0.112 4.452 4.340 -0.000 0.000 0.220 64 R C 0.156 176.667 176.300 0.352 0.000 0.917 64 R CA 0.275 56.501 56.100 0.210 0.000 1.073 64 R CB 0.172 30.596 30.300 0.207 0.000 1.056 64 R HN 0.851 nan 8.270 nan 0.000 0.506 65 D N -1.003 119.573 120.400 0.294 0.000 2.563 65 D HA -0.022 4.618 4.640 -0.000 0.000 0.237 65 D C 0.040 176.515 176.300 0.292 0.000 1.282 65 D CA -0.383 53.833 54.000 0.361 0.000 0.816 65 D CB 0.034 40.919 40.800 0.142 0.000 1.066 65 D HN -0.040 nan 8.370 nan 0.000 0.501 66 S N -0.017 115.863 115.700 0.299 0.000 2.585 66 S HA 0.493 4.963 4.470 -0.000 0.000 0.273 66 S C -0.352 174.503 174.600 0.424 0.000 1.339 66 S CA -0.764 57.603 58.200 0.278 0.000 1.028 66 S CB 0.729 64.044 63.200 0.191 0.000 0.906 66 S HN 0.234 nan 8.310 nan 0.000 0.528 67 F N 2.403 122.486 119.950 0.221 0.000 2.529 67 F HA 0.724 5.251 4.527 -0.001 0.000 0.320 67 F C -1.841 174.084 175.800 0.207 0.000 1.118 67 F CA -1.182 56.959 58.000 0.235 0.000 0.915 67 F CB 1.187 40.308 39.000 0.200 0.000 1.161 67 F HN 0.554 nan 8.300 nan 0.000 0.445 68 L N 5.135 125.955 121.223 -0.672 0.000 2.386 68 L HA 0.537 4.876 4.340 -0.000 0.000 0.271 68 L C -0.901 175.489 176.870 -0.800 0.000 0.993 68 L CA -0.529 53.953 54.840 -0.597 0.000 0.819 68 L CB 2.224 43.921 42.059 -0.603 0.000 1.294 68 L HN 0.550 nan 8.230 nan 0.000 0.414 69 E N 1.834 121.783 120.200 -0.418 0.000 2.199 69 E HA 0.682 5.032 4.350 -0.000 0.000 0.269 69 E C -1.156 175.336 176.600 -0.180 0.000 0.899 69 E CA -0.844 55.369 56.400 -0.310 0.000 0.772 69 E CB 2.949 32.666 29.700 0.028 0.000 1.155 69 E HN 0.422 nan 8.360 nan 0.000 0.408 70 V N 0.068 119.816 119.914 -0.277 0.000 2.769 70 V HA 0.662 4.782 4.120 -0.000 0.000 0.312 70 V C -1.133 175.071 176.094 0.184 0.000 1.061 70 V CA -0.809 61.446 62.300 -0.075 0.000 0.931 70 V CB 2.021 33.742 31.823 -0.170 0.000 1.010 70 V HN 0.820 nan 8.190 nan 0.000 0.433 71 W N 6.054 127.407 121.300 0.089 0.000 3.042 71 W HA 0.688 5.348 4.660 0.000 0.000 0.337 71 W C -1.502 175.168 176.519 0.251 0.000 1.086 71 W CA -0.452 57.037 57.345 0.240 0.000 1.236 71 W CB 2.149 31.788 29.460 0.298 0.000 1.381 71 W HN 1.041 nan 8.180 nan 0.000 0.472 72 Q N 3.792 123.470 119.800 -0.203 0.000 2.534 72 Q HA 0.766 5.106 4.340 -0.000 0.000 0.290 72 Q C -1.503 174.079 176.000 -0.696 0.000 0.991 72 Q CA -0.966 54.648 55.803 -0.316 0.000 0.783 72 Q CB 1.958 30.604 28.738 -0.153 0.000 1.470 72 Q HN 0.392 nan 8.270 nan 0.000 0.406 73 A N 1.213 123.400 122.820 -1.055 0.000 2.304 73 A HA 0.481 4.801 4.320 -0.000 0.000 0.271 73 A C -0.378 176.882 177.584 -0.540 0.000 1.091 73 A CA -0.020 51.366 52.037 -1.084 0.000 0.812 73 A CB 0.144 18.469 19.000 -1.125 0.000 1.056 73 A HN 0.858 nan 8.150 nan 0.000 0.489 74 D N -0.008 120.078 120.400 -0.524 0.000 2.414 74 D HA 0.374 5.014 4.640 -0.000 0.000 0.251 74 D C 1.087 177.019 176.300 -0.615 0.000 1.252 74 D CA 0.129 53.591 54.000 -0.896 0.000 0.999 74 D CB 0.454 40.804 40.800 -0.751 0.000 1.093 74 D HN 0.479 nan 8.370 nan 0.000 0.515 75 A N 0.149 122.611 122.820 -0.597 0.000 2.139 75 A HA -0.220 4.100 4.320 -0.000 0.000 0.221 75 A C 1.332 178.744 177.584 -0.287 0.000 1.159 75 A CA 1.175 52.980 52.037 -0.388 0.000 0.662 75 A CB -0.743 18.062 19.000 -0.324 0.000 0.796 75 A HN 0.541 nan 8.150 nan 0.000 0.463 76 N N -0.597 117.940 118.700 -0.272 0.000 2.268 76 N HA 0.211 4.951 4.740 -0.000 0.000 0.204 76 N C 0.950 176.347 175.510 -0.189 0.000 1.124 76 N CA 0.828 53.764 53.050 -0.190 0.000 0.838 76 N CB 0.206 38.606 38.487 -0.145 0.000 0.994 76 N HN 0.574 nan 8.380 nan 0.000 0.489 77 G N 0.896 109.542 108.800 -0.256 0.000 2.246 77 G HA2 -0.278 3.681 3.960 -0.000 0.000 0.273 77 G HA3 -0.278 3.681 3.960 -0.000 0.000 0.273 77 G C -0.265 174.482 174.900 -0.254 0.000 1.055 77 G CA 0.055 44.994 45.100 -0.268 0.000 0.851 77 G HN 0.404 nan 8.290 nan 0.000 0.500 78 E N -1.073 118.960 120.200 -0.278 0.000 2.212 78 E HA 0.530 4.880 4.350 -0.000 0.000 0.268 78 E C -0.848 175.608 176.600 -0.241 0.000 0.902 78 E CA -0.969 55.325 56.400 -0.175 0.000 0.779 78 E CB 1.133 30.782 29.700 -0.084 0.000 1.172 78 E HN 0.235 nan 8.360 nan 0.000 0.409 79 Y N 2.065 122.318 120.300 -0.078 0.000 2.404 79 Y HA 0.098 4.648 4.550 -0.000 0.000 0.344 79 Y C 0.063 175.964 175.900 0.001 0.000 0.970 79 Y CA -0.568 57.454 58.100 -0.130 0.000 1.180 79 Y CB 0.956 39.354 38.460 -0.104 0.000 1.138 79 Y HN 0.194 nan 8.280 nan 0.000 0.510 80 Q N 4.092 123.977 119.800 0.141 0.000 2.441 80 Q HA 0.063 4.403 4.340 -0.000 0.000 0.234 80 Q C 0.376 176.558 176.000 0.303 0.000 1.078 80 Q CA -0.183 55.734 55.803 0.191 0.000 0.907 80 Q CB 0.754 29.603 28.738 0.185 0.000 1.269 80 Q HN 0.809 nan 8.270 nan 0.000 0.502 81 D N 0.671 121.284 120.400 0.354 0.000 2.249 81 D HA -0.055 4.585 4.640 -0.000 0.000 0.205 81 D C 0.267 176.739 176.300 0.286 0.000 0.962 81 D CA 0.121 54.382 54.000 0.434 0.000 0.860 81 D CB 0.169 41.183 40.800 0.357 0.000 0.955 81 D HN 0.297 nan 8.370 nan 0.000 0.505 82 A N 0.797 123.738 122.820 0.201 0.000 2.655 82 A HA 0.134 4.454 4.320 -0.000 0.000 0.297 82 A C -0.704 176.974 177.584 0.158 0.000 1.461 82 A CA -0.435 51.693 52.037 0.151 0.000 1.146 82 A CB -1.335 17.725 19.000 0.100 0.000 1.108 82 A HN 0.285 nan 8.150 nan 0.000 0.550 83 Y N 3.494 123.850 120.300 0.094 0.000 2.544 83 Y HA 0.287 4.837 4.550 -0.000 0.000 0.330 83 Y C 0.277 176.222 175.900 0.074 0.000 1.136 83 Y CA 0.912 59.070 58.100 0.097 0.000 1.417 83 Y CB 0.280 38.800 38.460 0.100 0.000 1.229 83 Y HN 0.743 nan 8.280 nan 0.000 0.532 84 N N 5.277 123.678 118.700 -0.499 0.000 2.521 84 N HA 0.106 4.846 4.740 -0.000 0.000 0.269 84 N C -0.441 174.864 175.510 -0.342 0.000 1.079 84 N CA -0.557 52.334 53.050 -0.266 0.000 0.980 84 N CB 0.953 39.389 38.487 -0.085 0.000 1.667 84 N HN 0.744 nan 8.380 nan 0.000 0.498 85 L N 1.755 122.866 121.223 -0.187 0.000 2.275 85 L HA 0.004 4.344 4.340 -0.000 0.000 0.215 85 L C 1.522 178.354 176.870 -0.064 0.000 1.119 85 L CA 0.982 55.759 54.840 -0.103 0.000 0.790 85 L CB -0.025 42.038 42.059 0.006 0.000 0.919 85 L HN 0.631 nan 8.230 nan 0.000 0.443 86 E N -0.229 119.939 120.200 -0.053 0.000 2.208 86 E HA -0.063 4.287 4.350 -0.000 0.000 0.193 86 E C 0.400 176.984 176.600 -0.027 0.000 0.988 86 E CA -0.034 56.351 56.400 -0.025 0.000 0.828 86 E CB 0.162 29.855 29.700 -0.011 0.000 0.763 86 E HN 0.407 nan 8.360 nan 0.000 0.478 87 N N 0.071 118.737 118.700 -0.057 0.000 2.395 87 N HA -0.031 4.708 4.740 -0.000 0.000 0.246 87 N C 0.383 175.889 175.510 -0.007 0.000 1.246 87 N CA 0.375 53.403 53.050 -0.037 0.000 0.879 87 N CB 0.953 39.393 38.487 -0.079 0.000 1.098 87 N HN 0.062 nan 8.380 nan 0.000 0.444 88 A N 1.329 124.174 122.820 0.042 0.000 1.970 88 A HA 0.059 4.379 4.320 -0.000 0.000 0.216 88 A C 0.305 177.981 177.584 0.153 0.000 1.170 88 A CA 0.837 52.923 52.037 0.083 0.000 0.645 88 A CB -0.105 18.946 19.000 0.085 0.000 0.816 88 A HN 0.580 nan 8.150 nan 0.000 0.447 89 F N 0.060 119.986 119.950 -0.040 0.000 2.561 89 F HA 0.526 5.053 4.527 -0.000 0.000 0.313 89 F C -1.485 174.286 175.800 -0.048 0.000 1.126 89 F CA -1.222 56.746 58.000 -0.052 0.000 0.918 89 F CB 1.471 40.424 39.000 -0.078 0.000 1.199 89 F HN -0.058 nan 8.300 nan 0.000 0.444 90 N N 3.341 121.546 118.700 -0.824 0.000 2.314 90 N HA 0.208 4.948 4.740 -0.000 0.000 0.294 90 N C -0.163 174.716 175.510 -1.050 0.000 1.029 90 N CA -0.377 52.318 53.050 -0.592 0.000 0.845 90 N CB 2.185 40.494 38.487 -0.298 0.000 1.321 90 N HN 0.590 nan 8.380 nan 0.000 0.481 91 S N 0.758 116.193 115.700 -0.442 0.000 2.489 91 S HA 0.082 4.551 4.470 -0.000 0.000 0.228 91 S C 0.179 174.823 174.600 0.074 0.000 0.995 91 S CA 0.381 58.391 58.200 -0.318 0.000 0.934 91 S CB -0.054 62.902 63.200 -0.406 0.000 0.771 91 S HN 0.524 nan 8.310 nan 0.000 0.522 92 F N 0.772 120.859 119.950 0.229 0.000 2.480 92 F HA 0.690 5.217 4.527 -0.000 0.000 0.329 92 F C 0.201 176.119 175.800 0.196 0.000 1.091 92 F CA -0.378 57.846 58.000 0.374 0.000 0.972 92 F CB 1.402 40.670 39.000 0.447 0.000 1.150 92 F HN -0.000 nan 8.300 nan 0.000 0.467 93 G N 4.518 112.857 108.800 -0.768 0.000 2.660 93 G HA2 0.600 4.560 3.960 -0.000 0.000 0.290 93 G HA3 0.600 4.560 3.960 -0.000 0.000 0.290 93 G C -1.994 172.389 174.900 -0.862 0.000 1.432 93 G CA -1.126 43.597 45.100 -0.628 0.000 0.807 93 G HN 0.687 nan 8.290 nan 0.000 0.485 94 R N -0.553 119.639 120.500 -0.512 0.000 2.750 94 R HA 0.822 5.162 4.340 -0.000 0.000 0.281 94 R C -1.160 174.705 176.300 -0.725 0.000 0.972 94 R CA -0.723 55.111 56.100 -0.445 0.000 0.912 94 R CB 2.531 32.880 30.300 0.082 0.000 1.187 94 R HN 0.571 nan 8.270 nan 0.000 0.464 95 T N -0.127 114.014 114.554 -0.689 0.000 2.821 95 T HA 0.781 5.131 4.350 -0.000 0.000 0.306 95 T C -1.858 172.721 174.700 -0.202 0.000 1.313 95 T CA -0.399 61.266 62.100 -0.726 0.000 1.012 95 T CB 1.887 70.449 68.868 -0.509 0.000 1.298 95 T HN 0.731 nan 8.240 nan 0.000 0.502 96 A N 1.157 124.031 122.820 0.089 0.000 2.606 96 A HA 0.787 5.107 4.320 -0.000 0.000 0.293 96 A C -0.253 177.489 177.584 0.263 0.000 1.082 96 A CA -0.479 51.738 52.037 0.301 0.000 0.685 96 A CB 1.241 20.538 19.000 0.494 0.000 1.284 96 A HN 1.080 nan 8.150 nan 0.000 0.408 97 T N -0.211 114.507 114.554 0.275 0.000 2.845 97 T HA 0.560 4.910 4.350 -0.000 0.000 0.288 97 T C 0.511 175.264 174.700 0.089 0.000 0.980 97 T CA 0.306 62.540 62.100 0.223 0.000 1.071 97 T CB 0.510 69.528 68.868 0.250 0.000 0.941 97 T HN 1.578 nan 8.240 nan 0.000 0.487 98 T N 1.513 116.086 114.554 0.031 0.000 2.946 98 T HA 0.095 4.444 4.350 -0.000 0.000 0.311 98 T C 0.703 175.435 174.700 0.054 0.000 1.063 98 T CA -0.535 61.525 62.100 -0.067 0.000 1.139 98 T CB -0.134 68.727 68.868 -0.012 0.000 0.994 98 T HN 0.447 nan 8.240 nan 0.000 0.547 99 F N 1.381 121.379 119.950 0.080 0.000 2.451 99 F HA 0.041 4.568 4.527 -0.000 0.000 0.299 99 F C 1.999 177.833 175.800 0.057 0.000 1.101 99 F CA 0.326 58.375 58.000 0.082 0.000 1.436 99 F CB -0.733 38.320 39.000 0.089 0.000 1.074 99 F HN 0.721 nan 8.300 nan 0.000 0.553 100 D N 0.183 120.689 120.400 0.176 0.000 2.634 100 D HA 0.082 4.721 4.640 -0.000 0.000 0.262 100 D C 2.198 178.543 176.300 0.074 0.000 1.354 100 D CA 0.796 54.862 54.000 0.110 0.000 1.028 100 D CB -0.959 39.889 40.800 0.080 0.000 1.061 100 D HN 0.095 nan 8.370 nan 0.000 0.387 101 A N 0.383 123.233 122.820 0.050 0.000 1.933 101 A HA 0.225 4.545 4.320 -0.000 0.000 0.218 101 A C 1.999 179.597 177.584 0.024 0.000 1.175 101 A CA 2.502 54.556 52.037 0.029 0.000 0.628 101 A CB -1.244 17.765 19.000 0.015 0.000 0.814 101 A HN 0.935 nan 8.150 nan 0.000 0.444 102 G N -0.836 107.989 108.800 0.042 0.000 2.225 102 G HA2 -0.224 3.735 3.960 -0.000 0.000 0.264 102 G HA3 -0.224 3.735 3.960 -0.000 0.000 0.264 102 G C -0.153 174.759 174.900 0.020 0.000 1.060 102 G CA 0.559 45.690 45.100 0.051 0.000 0.833 102 G HN 0.807 nan 8.290 nan 0.000 0.498 103 E N -0.090 120.115 120.200 0.008 0.000 2.238 103 E HA 0.609 4.958 4.350 -0.000 0.000 0.267 103 E C 0.535 177.134 176.600 -0.001 0.000 0.887 103 E CA -1.432 54.927 56.400 -0.068 0.000 0.769 103 E CB 1.218 30.843 29.700 -0.125 0.000 1.187 103 E HN 0.431 nan 8.360 nan 0.000 0.416 104 W N 2.646 123.940 121.300 -0.009 0.000 2.578 104 W HA 0.659 5.319 4.660 -0.000 0.000 0.346 104 W C -1.012 175.473 176.519 -0.057 0.000 1.075 104 W CA -0.871 56.454 57.345 -0.034 0.000 1.233 104 W CB 0.964 30.402 29.460 -0.038 0.000 1.358 104 W HN 0.535 nan 8.180 nan 0.000 0.574 105 T N 0.212 114.900 114.554 0.223 0.000 2.900 105 T HA 0.688 5.037 4.350 -0.000 0.000 0.303 105 T C -1.808 172.917 174.700 0.041 0.000 1.142 105 T CA -0.762 61.346 62.100 0.013 0.000 1.007 105 T CB 2.255 71.049 68.868 -0.122 0.000 1.156 105 T HN 0.483 nan 8.240 nan 0.000 0.490 106 L N 1.632 122.808 121.223 -0.079 0.000 2.445 106 L HA 0.551 4.891 4.340 -0.000 0.000 0.262 106 L C -1.306 175.367 176.870 -0.327 0.000 0.974 106 L CA -0.505 54.251 54.840 -0.139 0.000 0.822 106 L CB 2.191 44.301 42.059 0.085 0.000 1.339 106 L HN 0.859 nan 8.230 nan 0.000 0.409 107 H N 2.815 121.908 119.070 0.039 0.000 2.595 107 H HA 0.619 5.175 4.556 -0.000 0.000 0.313 107 H C -0.552 174.809 175.328 0.056 0.000 1.023 107 H CA -0.241 55.845 56.048 0.064 0.000 1.218 107 H CB 1.897 31.698 29.762 0.065 0.000 1.403 107 H HN 0.634 nan 8.280 nan 0.000 0.477 108 T N 1.515 116.153 114.554 0.141 0.000 2.606 108 T HA 0.456 4.806 4.350 -0.000 0.000 0.289 108 T C -1.094 173.602 174.700 -0.006 0.000 1.113 108 T CA -0.293 61.875 62.100 0.114 0.000 1.106 108 T CB 1.070 70.014 68.868 0.127 0.000 1.611 108 T HN 0.378 nan 8.240 nan 0.000 0.471 109 V N 0.243 120.127 119.914 -0.049 0.000 3.001 109 V HA 0.760 4.879 4.120 -0.000 0.000 0.314 109 V C -0.479 175.498 176.094 -0.195 0.000 1.099 109 V CA -1.017 61.154 62.300 -0.216 0.000 0.989 109 V CB 1.662 33.235 31.823 -0.417 0.000 1.040 109 V HN 0.939 nan 8.190 nan 0.000 0.434 110 K N 4.056 124.302 120.400 -0.256 0.000 2.412 110 K HA 0.358 4.678 4.320 -0.000 0.000 0.284 110 K C -2.311 174.075 176.600 -0.357 0.000 1.046 110 K CA -1.505 54.550 56.287 -0.388 0.000 0.999 110 K CB 0.688 32.894 32.500 -0.490 0.000 0.941 110 K HN 0.702 nan 8.250 nan 0.000 0.474 111 P HA 0.034 nan 4.420 nan 0.000 0.271 111 P C -0.078 177.029 177.300 -0.321 0.000 1.216 111 P CA -0.281 62.616 63.100 -0.338 0.000 0.776 111 P CB 1.007 32.519 31.700 -0.313 0.000 0.881 112 G N 1.970 110.571 108.800 -0.331 0.000 2.651 112 G HA2 0.304 4.264 3.960 -0.000 0.000 0.260 112 G HA3 0.304 4.264 3.960 -0.000 0.000 0.260 112 G C -0.341 174.426 174.900 -0.222 0.000 1.216 112 G CA -0.552 44.397 45.100 -0.252 0.000 0.913 112 G HN 0.373 nan 8.290 nan 0.000 0.535 113 V N 0.035 119.864 119.914 -0.141 0.000 2.583 113 V HA 0.410 4.530 4.120 -0.000 0.000 0.287 113 V C 0.655 176.710 176.094 -0.065 0.000 1.051 113 V CA -0.235 62.020 62.300 -0.075 0.000 1.010 113 V CB 0.923 32.726 31.823 -0.033 0.000 0.988 113 V HN 0.775 nan 8.190 nan 0.000 0.478 114 V N 2.710 122.618 119.914 -0.010 0.000 2.823 114 V HA 0.722 4.842 4.120 -0.000 0.000 0.312 114 V C -0.528 175.611 176.094 0.075 0.000 1.072 114 V CA -0.945 61.377 62.300 0.038 0.000 0.937 114 V CB 2.344 34.218 31.823 0.085 0.000 1.013 114 V HN 0.734 nan 8.190 nan 0.000 0.430 115 N N 3.364 122.101 118.700 0.062 0.000 2.508 115 N HA 0.403 5.143 4.740 -0.000 0.000 0.285 115 N C -0.309 175.231 175.510 0.049 0.000 1.144 115 N CA -0.310 52.769 53.050 0.048 0.000 0.978 115 N CB 1.209 39.714 38.487 0.031 0.000 1.180 115 N HN 1.052 nan 8.380 nan 0.000 0.484 116 N N -0.244 118.473 118.700 0.030 0.000 2.379 116 N HA 0.209 4.949 4.740 -0.000 0.000 0.260 116 N C 0.818 176.331 175.510 0.004 0.000 1.254 116 N CA -0.263 52.792 53.050 0.007 0.000 0.958 116 N CB 0.064 38.545 38.487 -0.011 0.000 1.208 116 N HN 0.418 nan 8.380 nan 0.000 0.532 117 A N 0.333 123.148 122.820 -0.008 0.000 1.903 117 A HA -0.122 4.197 4.320 -0.000 0.000 0.219 117 A C 2.023 179.607 177.584 -0.001 0.000 1.191 117 A CA 2.637 54.670 52.037 -0.006 0.000 0.638 117 A CB -1.576 17.416 19.000 -0.013 0.000 0.823 117 A HN 0.962 nan 8.150 nan 0.000 0.451 118 A N -2.048 120.771 122.820 -0.002 0.000 2.239 118 A HA 0.391 4.711 4.320 -0.000 0.000 0.209 118 A C 1.848 179.434 177.584 0.004 0.000 1.171 118 A CA 1.234 53.271 52.037 0.000 0.000 0.768 118 A CB -1.115 17.884 19.000 -0.001 0.000 0.790 118 A HN 2.053 nan 8.150 nan 0.000 0.478 119 G N -1.870 106.934 108.800 0.007 0.000 2.157 119 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.248 119 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.248 119 G C 0.139 175.045 174.900 0.011 0.000 0.979 119 G CA 0.135 45.240 45.100 0.009 0.000 0.650 119 G HN 0.852 nan 8.290 nan 0.000 0.529 120 V N 1.810 121.731 119.914 0.010 0.000 2.465 120 V HA 0.492 4.611 4.120 -0.000 0.000 0.279 120 V C -1.632 174.475 176.094 0.022 0.000 1.045 120 V CA -1.709 60.599 62.300 0.012 0.000 0.938 120 V CB 1.508 33.336 31.823 0.007 0.000 0.986 120 V HN 0.127 nan 8.190 nan 0.000 0.467 121 P HA 0.295 nan 4.420 nan 0.000 0.276 121 P C -0.541 176.795 177.300 0.060 0.000 1.230 121 P CA -0.095 63.029 63.100 0.040 0.000 0.776 121 P CB 0.494 32.213 31.700 0.031 0.000 0.888 122 M N 1.871 121.529 119.600 0.096 0.000 2.423 122 M HA 0.535 5.015 4.480 -0.000 0.000 0.335 122 M C 0.594 177.021 176.300 0.212 0.000 1.177 122 M CA -0.884 54.505 55.300 0.149 0.000 1.038 122 M CB 1.652 34.355 32.600 0.171 0.000 1.641 122 M HN 0.302 nan 8.290 nan 0.000 0.455 123 A N 2.924 125.920 122.820 0.294 0.000 2.425 123 A HA 0.443 4.763 4.320 -0.000 0.000 0.242 123 A C -2.392 175.397 177.584 0.342 0.000 1.077 123 A CA -1.138 51.089 52.037 0.316 0.000 0.781 123 A CB -0.831 18.400 19.000 0.385 0.000 1.020 123 A HN 0.445 nan 8.150 nan 0.000 0.494 124 P HA 0.100 nan 4.420 nan 0.000 0.263 124 P C -0.513 176.848 177.300 0.103 0.000 1.175 124 P CA 1.094 64.244 63.100 0.082 0.000 0.761 124 P CB 0.157 31.874 31.700 0.029 0.000 0.794 125 H N 1.358 120.346 119.070 -0.136 0.000 3.037 125 H HA 0.508 5.063 4.556 -0.000 0.000 0.336 125 H C -1.584 173.603 175.328 -0.236 0.000 1.323 125 H CA -0.958 54.839 56.048 -0.418 0.000 1.159 125 H CB 0.679 29.919 29.762 -0.869 0.000 1.882 125 H HN 0.168 nan 8.280 nan 0.000 0.535 126 I N 2.277 122.727 120.570 -0.201 0.000 2.436 126 I HA 0.181 4.351 4.170 -0.000 0.000 0.289 126 I C -0.497 175.628 176.117 0.013 0.000 1.010 126 I CA -0.872 60.365 61.300 -0.105 0.000 1.098 126 I CB 1.817 39.732 38.000 -0.142 0.000 1.266 126 I HN 0.402 nan 8.210 nan 0.000 0.434 127 N N 7.728 126.525 118.700 0.163 0.000 2.444 127 N HA 0.509 5.249 4.740 -0.000 0.000 0.271 127 N C -0.695 174.948 175.510 0.222 0.000 1.069 127 N CA -0.109 53.094 53.050 0.255 0.000 0.965 127 N CB 2.127 40.838 38.487 0.373 0.000 1.092 127 N HN 0.446 nan 8.380 nan 0.000 0.476 128 I N 0.667 121.375 120.570 0.231 0.000 2.569 128 I HA 0.256 4.426 4.170 -0.000 0.000 0.296 128 I C -0.138 176.128 176.117 0.249 0.000 1.028 128 I CA -0.661 60.741 61.300 0.169 0.000 1.082 128 I CB 1.958 40.022 38.000 0.107 0.000 1.264 128 I HN 0.224 nan 8.210 nan 0.000 0.429 129 S N 5.583 121.371 115.700 0.147 0.000 2.605 129 S HA 0.521 4.991 4.470 -0.000 0.000 0.308 129 S C -0.860 173.673 174.600 -0.111 0.000 1.113 129 S CA -0.431 57.805 58.200 0.061 0.000 1.049 129 S CB 1.613 64.928 63.200 0.191 0.000 1.001 129 S HN 0.384 nan 8.310 nan 0.000 0.480 130 L N 4.498 125.563 121.223 -0.263 0.000 2.307 130 L HA 0.772 5.112 4.340 -0.000 0.000 0.284 130 L C -1.744 174.895 176.870 -0.384 0.000 1.023 130 L CA -0.109 54.602 54.840 -0.214 0.000 0.810 130 L CB 0.161 42.147 42.059 -0.123 0.000 1.231 130 L HN 0.514 nan 8.230 nan 0.000 0.423 131 F N 4.138 124.123 119.950 0.057 0.000 2.576 131 F HA 0.927 5.453 4.527 -0.001 0.000 0.313 131 F C 0.183 176.050 175.800 0.111 0.000 1.078 131 F CA -0.118 57.955 58.000 0.121 0.000 0.921 131 F CB 2.100 41.254 39.000 0.256 0.000 1.232 131 F HN 0.752 nan 8.300 nan 0.000 0.459 132 A N 1.638 124.601 122.820 0.239 0.000 2.522 132 A HA 0.554 4.874 4.320 -0.000 0.000 0.294 132 A C -1.161 176.452 177.584 0.049 0.000 1.001 132 A CA -1.213 50.900 52.037 0.125 0.000 0.642 132 A CB 0.974 20.034 19.000 0.099 0.000 1.326 132 A HN 0.925 nan 8.150 nan 0.000 0.435 133 R N 0.484 120.982 120.500 -0.003 0.000 2.585 133 R HA 0.432 4.772 4.340 -0.000 0.000 0.275 133 R C 0.975 177.262 176.300 -0.022 0.000 1.018 133 R CA 1.254 57.329 56.100 -0.040 0.000 1.072 133 R CB 0.201 30.442 30.300 -0.097 0.000 0.953 133 R HN 2.594 nan 8.270 nan 0.000 0.419 134 G N 3.046 111.831 108.800 -0.025 0.000 2.234 134 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.235 134 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.235 134 G C 0.109 174.990 174.900 -0.031 0.000 0.997 134 G CA 0.113 45.199 45.100 -0.023 0.000 0.623 134 G HN 0.583 nan 8.290 nan 0.000 0.514 135 I N 2.095 122.647 120.570 -0.029 0.000 2.330 135 I HA 0.273 4.442 4.170 -0.000 0.000 0.286 135 I C 0.984 177.080 176.117 -0.035 0.000 1.025 135 I CA -0.985 60.280 61.300 -0.058 0.000 1.197 135 I CB 1.257 39.209 38.000 -0.081 0.000 1.358 135 I HN -0.047 nan 8.210 nan 0.000 0.467 136 N N 5.379 124.049 118.700 -0.050 0.000 2.142 136 N HA 0.029 4.769 4.740 -0.000 0.000 0.186 136 N C 0.322 175.819 175.510 -0.021 0.000 1.023 136 N CA 1.343 54.376 53.050 -0.029 0.000 0.852 136 N CB 0.580 39.045 38.487 -0.037 0.000 0.998 136 N HN 0.510 nan 8.380 nan 0.000 0.424 137 I N 1.646 122.165 120.570 -0.084 0.000 2.533 137 I HA 0.073 4.243 4.170 -0.000 0.000 0.290 137 I C -0.333 175.613 176.117 -0.285 0.000 1.056 137 I CA -0.911 60.316 61.300 -0.121 0.000 1.057 137 I CB 1.463 39.367 38.000 -0.160 0.000 1.240 137 I HN 0.162 nan 8.210 nan 0.000 0.423 138 H N 6.755 125.603 119.070 -0.371 0.000 2.929 138 H HA 0.160 4.715 4.556 -0.001 0.000 0.358 138 H C -1.357 173.552 175.328 -0.699 0.000 1.111 138 H CA -0.145 55.477 56.048 -0.709 0.000 1.409 138 H CB 0.472 29.363 29.762 -1.452 0.000 1.373 138 H HN 0.467 nan 8.280 nan 0.000 0.610 139 L N 3.382 124.198 121.223 -0.678 0.000 2.289 139 L HA 0.199 4.539 4.340 -0.000 0.000 0.285 139 L C 0.279 176.920 176.870 -0.382 0.000 1.049 139 L CA -0.611 53.838 54.840 -0.652 0.000 0.804 139 L CB 0.892 42.382 42.059 -0.949 0.000 1.195 139 L HN 0.569 nan 8.230 nan 0.000 0.428 140 H N 1.665 120.725 119.070 -0.017 0.000 2.488 140 H HA 0.425 4.980 4.556 -0.001 0.000 0.322 140 H C -0.280 175.315 175.328 0.445 0.000 1.078 140 H CA -0.116 56.074 56.048 0.237 0.000 1.260 140 H CB 2.045 31.962 29.762 0.258 0.000 1.425 140 H HN 0.508 nan 8.280 nan 0.000 0.471 141 T N 2.517 117.419 114.554 0.581 0.000 2.804 141 T HA 0.569 4.919 4.350 -0.000 0.000 0.290 141 T C -0.734 174.267 174.700 0.501 0.000 1.099 141 T CA -0.759 61.632 62.100 0.485 0.000 1.011 141 T CB 1.825 70.915 68.868 0.370 0.000 1.291 141 T HN 0.593 nan 8.240 nan 0.000 0.523 142 R N 1.140 121.905 120.500 0.442 0.000 2.621 142 R HA 0.556 4.895 4.340 -0.000 0.000 0.284 142 R C -1.396 174.858 176.300 -0.077 0.000 0.998 142 R CA -0.786 55.437 56.100 0.204 0.000 0.895 142 R CB 2.052 32.497 30.300 0.242 0.000 1.195 142 R HN 0.502 nan 8.270 nan 0.000 0.450 143 L N 3.635 124.597 121.223 -0.435 0.000 2.287 143 L HA 0.498 4.838 4.340 -0.000 0.000 0.287 143 L C -1.436 174.951 176.870 -0.805 0.000 1.022 143 L CA -0.564 53.748 54.840 -0.879 0.000 0.814 143 L CB 0.560 41.935 42.059 -1.140 0.000 1.217 143 L HN 0.586 nan 8.230 nan 0.000 0.420 144 Y N 3.620 123.574 120.300 -0.577 0.000 2.567 144 Y HA 0.540 5.090 4.550 -0.001 0.000 0.333 144 Y C -0.537 174.984 175.900 -0.632 0.000 1.106 144 Y CA -0.355 57.483 58.100 -0.436 0.000 1.157 144 Y CB 1.734 40.127 38.460 -0.112 0.000 1.277 144 Y HN 0.362 nan 8.280 nan 0.000 0.490 145 F N 0.672 120.658 119.950 0.061 0.000 2.480 145 F HA 0.221 4.748 4.527 -0.000 0.000 0.329 145 F C 0.992 176.858 175.800 0.110 0.000 1.091 145 F CA -1.117 56.859 58.000 -0.040 0.000 0.972 145 F CB 1.104 39.933 39.000 -0.285 0.000 1.150 145 F HN 0.565 nan 8.300 nan 0.000 0.467 146 D N 0.223 120.834 120.400 0.351 0.000 2.219 146 D HA -0.194 4.446 4.640 -0.000 0.000 0.205 146 D C 0.955 177.390 176.300 0.224 0.000 0.970 146 D CA 1.187 55.337 54.000 0.251 0.000 0.851 146 D CB -0.556 40.373 40.800 0.216 0.000 0.943 146 D HN 0.593 nan 8.370 nan 0.000 0.488 147 D N 0.048 120.619 120.400 0.285 0.000 2.324 147 D HA -0.075 4.565 4.640 -0.000 0.000 0.235 147 D C 0.373 176.759 176.300 0.142 0.000 1.095 147 D CA 0.111 54.228 54.000 0.195 0.000 0.871 147 D CB -0.194 40.730 40.800 0.207 0.000 0.906 147 D HN 0.171 nan 8.370 nan 0.000 0.522 148 E N -0.159 120.136 120.200 0.158 0.000 2.887 148 E HA 0.286 4.636 4.350 -0.000 0.000 0.206 148 E C 1.326 177.989 176.600 0.105 0.000 0.983 148 E CA -0.120 56.355 56.400 0.125 0.000 1.141 148 E CB 0.908 30.710 29.700 0.169 0.000 1.061 148 E HN 0.282 nan 8.360 nan 0.000 0.468 149 A N 1.052 123.924 122.820 0.087 0.000 1.940 149 A HA -0.330 3.989 4.320 -0.000 0.000 0.221 149 A C 2.124 179.731 177.584 0.038 0.000 1.190 149 A CA 1.785 53.856 52.037 0.057 0.000 0.647 149 A CB -0.307 18.722 19.000 0.049 0.000 0.821 149 A HN 0.261 nan 8.150 nan 0.000 0.457 150 Q N -1.045 118.778 119.800 0.038 0.000 2.046 150 Q HA -0.055 4.285 4.340 -0.000 0.000 0.200 150 Q C 2.531 178.548 176.000 0.028 0.000 0.975 150 Q CA 1.392 57.211 55.803 0.027 0.000 0.836 150 Q CB -0.385 28.366 28.738 0.023 0.000 0.896 150 Q HN 0.702 nan 8.270 nan 0.000 0.428 151 A N 1.663 124.509 122.820 0.044 0.000 1.877 151 A HA -0.224 4.096 4.320 -0.000 0.000 0.216 151 A C 1.775 179.389 177.584 0.051 0.000 1.186 151 A CA 1.622 53.693 52.037 0.056 0.000 0.620 151 A CB -0.615 18.435 19.000 0.083 0.000 0.822 151 A HN 0.302 nan 8.150 nan 0.000 0.443 152 N N 0.789 119.518 118.700 0.048 0.000 2.094 152 N HA -0.164 4.575 4.740 -0.000 0.000 0.191 152 N C 1.734 177.206 175.510 -0.062 0.000 1.023 152 N CA 1.696 54.728 53.050 -0.030 0.000 0.857 152 N CB -0.649 37.816 38.487 -0.037 0.000 1.013 152 N HN 0.498 nan 8.380 nan 0.000 0.426 153 A N 0.823 123.629 122.820 -0.024 0.000 2.067 153 A HA -0.072 4.247 4.320 -0.000 0.000 0.219 153 A C 1.570 179.141 177.584 -0.022 0.000 1.158 153 A CA 1.174 53.196 52.037 -0.025 0.000 0.661 153 A CB 0.020 19.014 19.000 -0.010 0.000 0.801 153 A HN 0.127 nan 8.150 nan 0.000 0.452 154 K N -0.991 119.403 120.400 -0.011 0.000 2.373 154 K HA 0.152 4.472 4.320 -0.000 0.000 0.202 154 K C 0.084 176.682 176.600 -0.003 0.000 1.025 154 K CA -0.183 56.102 56.287 -0.004 0.000 1.115 154 K CB -1.141 31.363 32.500 0.007 0.000 0.858 154 K HN 0.347 nan 8.250 nan 0.000 0.525 155 C N 5.245 124.535 119.300 -0.016 0.000 2.651 155 C HA 0.124 4.584 4.460 -0.000 0.000 0.410 155 C C -0.719 174.256 174.990 -0.025 0.000 1.372 155 C CA -1.541 57.473 59.018 -0.007 0.000 1.707 155 C CB 0.327 28.053 27.740 -0.023 0.000 2.501 155 C HN 0.303 nan 8.230 nan 0.000 0.598 156 P HA -0.091 nan 4.420 nan 0.000 0.220 156 P C 1.482 178.759 177.300 -0.039 0.000 1.148 156 P CA 1.349 64.436 63.100 -0.021 0.000 0.803 156 P CB 0.110 31.801 31.700 -0.016 0.000 0.782 157 V N -0.021 119.861 119.914 -0.054 0.000 2.302 157 V HA -0.154 3.966 4.120 -0.000 0.000 0.243 157 V C 2.619 178.685 176.094 -0.046 0.000 1.036 157 V CA 1.144 63.389 62.300 -0.093 0.000 1.020 157 V CB -1.271 30.442 31.823 -0.183 0.000 0.657 157 V HN -0.015 nan 8.190 nan 0.000 0.453 158 L N 0.973 122.148 121.223 -0.081 0.000 2.081 158 L HA -0.178 4.162 4.340 -0.000 0.000 0.212 158 L C 2.165 179.004 176.870 -0.050 0.000 1.080 158 L CA 1.825 56.591 54.840 -0.124 0.000 0.754 158 L CB -1.165 40.691 42.059 -0.338 0.000 0.893 158 L HN 0.386 nan 8.230 nan 0.000 0.433 159 N N -0.848 117.826 118.700 -0.043 0.000 2.453 159 N HA -0.097 4.643 4.740 -0.000 0.000 0.183 159 N C 1.787 177.298 175.510 0.001 0.000 1.041 159 N CA 0.799 53.836 53.050 -0.022 0.000 0.900 159 N CB -0.015 38.458 38.487 -0.023 0.000 0.961 159 N HN 0.395 nan 8.380 nan 0.000 0.443 160 L N 0.767 121.999 121.223 0.016 0.000 2.395 160 L HA 0.097 4.436 4.340 -0.000 0.000 0.218 160 L C 0.627 177.534 176.870 0.061 0.000 1.130 160 L CA 0.290 55.153 54.840 0.038 0.000 0.826 160 L CB -0.052 42.032 42.059 0.042 0.000 0.941 160 L HN 0.002 nan 8.230 nan 0.000 0.451 161 I N 0.450 121.061 120.570 0.069 0.000 2.406 161 I HA -0.057 4.113 4.170 -0.000 0.000 0.293 161 I C 1.433 177.566 176.117 0.026 0.000 1.101 161 I CA 0.085 61.423 61.300 0.063 0.000 1.334 161 I CB 0.651 38.691 38.000 0.065 0.000 1.421 161 I HN 0.191 nan 8.210 nan 0.000 0.513 162 E N 4.061 124.275 120.200 0.024 0.000 2.068 162 E HA -0.228 4.122 4.350 -0.000 0.000 0.207 162 E C 0.415 177.016 176.600 0.002 0.000 1.032 162 E CA 1.394 57.801 56.400 0.012 0.000 0.839 162 E CB 0.170 29.877 29.700 0.011 0.000 0.758 162 E HN 0.554 nan 8.360 nan 0.000 0.457 163 Q N 0.025 119.824 119.800 -0.002 0.000 2.314 163 Q HA 0.095 4.435 4.340 -0.000 0.000 0.257 163 Q C -1.896 174.095 176.000 -0.014 0.000 0.975 163 Q CA -1.664 54.133 55.803 -0.009 0.000 0.933 163 Q CB 1.020 29.750 28.738 -0.013 0.000 1.195 163 Q HN 0.092 nan 8.270 nan 0.000 0.426 164 P HA -0.228 nan 4.420 nan 0.000 0.216 164 P C 0.773 178.060 177.300 -0.021 0.000 1.154 164 P CA 1.495 64.584 63.100 -0.018 0.000 0.865 164 P CB 0.453 32.144 31.700 -0.015 0.000 0.789 165 Q N -0.743 119.044 119.800 -0.020 0.000 2.181 165 Q HA -0.141 4.198 4.340 -0.000 0.000 0.205 165 Q C 2.103 178.084 176.000 -0.031 0.000 0.980 165 Q CA 1.416 57.205 55.803 -0.023 0.000 0.862 165 Q CB -0.742 27.982 28.738 -0.023 0.000 0.905 165 Q HN 0.337 nan 8.270 nan 0.000 0.429 166 R N 0.095 120.574 120.500 -0.035 0.000 2.153 166 R HA 0.071 4.411 4.340 -0.000 0.000 0.218 166 R C 2.122 178.393 176.300 -0.048 0.000 1.072 166 R CA 0.684 56.753 56.100 -0.051 0.000 0.990 166 R CB -0.079 30.186 30.300 -0.058 0.000 0.889 166 R HN 0.244 nan 8.270 nan 0.000 0.452 167 R N 1.049 121.528 120.500 -0.035 0.000 2.096 167 R HA -0.126 4.213 4.340 -0.000 0.000 0.235 167 R C 1.962 178.248 176.300 -0.023 0.000 1.127 167 R CA 1.344 57.422 56.100 -0.037 0.000 0.968 167 R CB -0.151 30.117 30.300 -0.054 0.000 0.861 167 R HN 0.343 nan 8.270 nan 0.000 0.440 168 E N 0.009 120.199 120.200 -0.016 0.000 2.130 168 E HA -0.211 4.138 4.350 -0.000 0.000 0.196 168 E C 1.989 178.607 176.600 0.030 0.000 0.998 168 E CA 1.829 58.233 56.400 0.006 0.000 0.806 168 E CB -0.240 29.459 29.700 -0.002 0.000 0.738 168 E HN 0.474 nan 8.360 nan 0.000 0.459 169 T N -0.500 114.055 114.554 0.003 0.000 2.869 169 T HA -0.141 4.209 4.350 -0.000 0.000 0.270 169 T C 1.657 176.427 174.700 0.116 0.000 1.082 169 T CA 0.873 62.971 62.100 -0.004 0.000 1.123 169 T CB -0.181 68.630 68.868 -0.094 0.000 0.856 169 T HN 0.114 nan 8.240 nan 0.000 0.499 170 L N -0.275 121.049 121.223 0.169 0.000 2.607 170 L HA 0.449 4.789 4.340 -0.000 0.000 0.228 170 L C 0.376 177.437 176.870 0.319 0.000 1.123 170 L CA -0.121 54.917 54.840 0.331 0.000 0.890 170 L CB -0.019 42.200 42.059 0.267 0.000 1.103 170 L HN 0.283 nan 8.230 nan 0.000 0.468 171 I N 0.680 121.393 120.570 0.239 0.000 2.315 171 I HA 0.278 4.448 4.170 -0.000 0.000 0.291 171 I C 0.631 176.888 176.117 0.234 0.000 1.006 171 I CA -0.228 61.178 61.300 0.177 0.000 1.265 171 I CB 1.454 39.526 38.000 0.121 0.000 1.387 171 I HN -0.064 nan 8.210 nan 0.000 0.475 172 A N 5.161 128.074 122.820 0.154 0.000 2.354 172 A HA 0.673 4.992 4.320 -0.000 0.000 0.269 172 A C 0.270 178.052 177.584 0.330 0.000 1.109 172 A CA -0.547 51.645 52.037 0.259 0.000 0.800 172 A CB 0.335 19.384 19.000 0.081 0.000 1.045 172 A HN 0.715 nan 8.150 nan 0.000 0.489 173 K N 2.370 122.949 120.400 0.299 0.000 2.253 173 K HA 0.444 4.764 4.320 -0.000 0.000 0.277 173 K C 0.148 176.859 176.600 0.185 0.000 1.053 173 K CA -0.528 55.892 56.287 0.222 0.000 0.892 173 K CB 0.381 32.957 32.500 0.127 0.000 1.102 173 K HN 0.901 nan 8.250 nan 0.000 0.469 174 R N 1.701 122.269 120.500 0.112 0.000 2.489 174 R HA 0.343 4.683 4.340 -0.000 0.000 0.287 174 R C 0.246 176.438 176.300 -0.179 0.000 1.053 174 R CA 0.518 56.450 56.100 -0.279 0.000 1.036 174 R CB -0.341 29.807 30.300 -0.252 0.000 0.966 174 R HN 0.985 nan 8.270 nan 0.000 0.432 175 C N 1.080 120.241 119.300 -0.232 0.000 3.274 175 C HA 0.770 5.230 4.460 -0.000 0.000 0.371 175 C C -0.947 173.959 174.990 -0.140 0.000 2.432 175 C CA -0.910 58.030 59.018 -0.129 0.000 1.291 175 C CB 1.400 29.098 27.740 -0.070 0.000 2.851 175 C HN 0.841 nan 8.230 nan 0.000 0.456 176 E N -0.715 119.435 120.200 -0.083 0.000 2.321 176 E HA 0.715 5.065 4.350 -0.000 0.000 0.278 176 E C -1.927 174.652 176.600 -0.036 0.000 0.902 176 E CA -0.333 56.030 56.400 -0.061 0.000 0.758 176 E CB 2.210 31.881 29.700 -0.048 0.000 1.213 176 E HN 0.715 nan 8.360 nan 0.000 0.426 177 V N 4.757 124.659 119.914 -0.021 0.000 2.482 177 V HA 0.276 4.396 4.120 -0.000 0.000 0.295 177 V C -0.943 175.155 176.094 0.007 0.000 1.026 177 V CA -0.700 61.597 62.300 -0.006 0.000 0.856 177 V CB 1.769 33.590 31.823 -0.004 0.000 1.001 177 V HN 0.943 nan 8.190 nan 0.000 0.424 178 D N 4.287 124.690 120.400 0.005 0.000 2.697 178 D HA -0.188 4.452 4.640 -0.000 0.000 0.238 178 D C 1.312 177.615 176.300 0.006 0.000 1.152 178 D CA 1.367 55.372 54.000 0.009 0.000 0.666 178 D CB -0.851 39.960 40.800 0.018 0.000 1.037 178 D HN 1.408 nan 8.370 nan 0.000 0.423 179 G N 0.120 108.919 108.800 -0.002 0.000 2.269 179 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.277 179 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.277 179 G C 0.310 175.208 174.900 -0.003 0.000 1.008 179 G CA 1.279 46.375 45.100 -0.006 0.000 0.774 179 G HN 0.686 nan 8.290 nan 0.000 0.511 180 K N 0.541 120.943 120.400 0.003 0.000 2.182 180 K HA 0.614 4.934 4.320 -0.000 0.000 0.262 180 K C 0.479 177.077 176.600 -0.003 0.000 0.957 180 K CA -0.357 55.939 56.287 0.016 0.000 0.842 180 K CB 0.919 33.446 32.500 0.044 0.000 1.099 180 K HN -0.011 nan 8.250 nan 0.000 0.438 181 T N 2.629 117.181 114.554 -0.003 0.000 2.829 181 T HA 0.408 4.757 4.350 -0.000 0.000 0.293 181 T C -0.326 174.349 174.700 -0.042 0.000 0.970 181 T CA -0.032 62.034 62.100 -0.056 0.000 1.168 181 T CB 0.620 69.467 68.868 -0.036 0.000 0.911 181 T HN 0.653 nan 8.240 nan 0.000 0.535 182 A N 3.300 126.036 122.820 -0.141 0.000 2.469 182 A HA 0.808 5.128 4.320 -0.000 0.000 0.299 182 A C -1.698 175.748 177.584 -0.230 0.000 1.098 182 A CA -0.903 51.093 52.037 -0.068 0.000 0.737 182 A CB 1.354 20.334 19.000 -0.033 0.000 1.312 182 A HN 0.761 nan 8.150 nan 0.000 0.414 183 Y N -0.062 120.289 120.300 0.085 0.000 2.421 183 Y HA 0.601 5.150 4.550 -0.000 0.000 0.339 183 Y C 0.205 176.146 175.900 0.069 0.000 0.996 183 Y CA -0.444 57.729 58.100 0.122 0.000 1.046 183 Y CB 2.056 40.654 38.460 0.231 0.000 1.226 183 Y HN 0.808 nan 8.280 nan 0.000 0.445 184 R N 3.332 123.956 120.500 0.206 0.000 2.346 184 R HA 0.598 4.938 4.340 -0.000 0.000 0.311 184 R C -2.059 174.387 176.300 0.243 0.000 0.983 184 R CA -0.485 55.683 56.100 0.113 0.000 0.880 184 R CB 0.718 31.037 30.300 0.032 0.000 1.100 184 R HN 0.640 nan 8.270 nan 0.000 0.453 185 F N 4.485 124.450 119.950 0.024 0.000 2.716 185 F HA 0.357 4.884 4.527 -0.001 0.000 0.354 185 F C -1.372 174.525 175.800 0.163 0.000 1.168 185 F CA -0.976 57.094 58.000 0.118 0.000 1.045 185 F CB 1.161 40.280 39.000 0.199 0.000 1.311 185 F HN 0.543 nan 8.300 nan 0.000 0.477 186 D N 6.151 126.396 120.400 -0.259 0.000 2.193 186 D HA 0.473 5.112 4.640 -0.000 0.000 0.249 186 D C -0.176 175.889 176.300 -0.392 0.000 1.034 186 D CA 0.120 54.026 54.000 -0.157 0.000 0.902 186 D CB 2.365 43.194 40.800 0.048 0.000 1.182 186 D HN 0.413 nan 8.370 nan 0.000 0.436 187 I N 1.756 122.270 120.570 -0.093 0.000 2.433 187 I HA 0.333 4.502 4.170 -0.000 0.000 0.292 187 I C 0.156 176.355 176.117 0.137 0.000 1.001 187 I CA -0.718 60.549 61.300 -0.056 0.000 1.119 187 I CB 1.416 39.459 38.000 0.071 0.000 1.289 187 I HN -0.036 nan 8.210 nan 0.000 0.438 188 R N 6.468 127.015 120.500 0.079 0.000 2.358 188 R HA 0.449 4.788 4.340 -0.000 0.000 0.309 188 R C 0.528 176.927 176.300 0.164 0.000 1.026 188 R CA -0.528 55.644 56.100 0.121 0.000 0.909 188 R CB 1.659 31.961 30.300 0.003 0.000 1.153 188 R HN 0.689 nan 8.270 nan 0.000 0.515 189 I N 0.715 121.424 120.570 0.232 0.000 2.315 189 I HA -0.216 3.954 4.170 -0.000 0.000 0.248 189 I C 0.998 177.247 176.117 0.221 0.000 1.117 189 I CA 1.542 63.013 61.300 0.285 0.000 1.404 189 I CB 0.166 38.238 38.000 0.121 0.000 1.071 189 I HN 0.504 nan 8.210 nan 0.000 0.419 190 Q N -0.625 119.248 119.800 0.122 0.000 2.418 190 Q HA 0.468 4.808 4.340 -0.000 0.000 0.282 190 Q C -0.290 175.728 176.000 0.029 0.000 1.044 190 Q CA 0.070 55.915 55.803 0.069 0.000 0.813 190 Q CB 2.283 31.048 28.738 0.045 0.000 1.428 190 Q HN 0.287 nan 8.270 nan 0.000 0.402 191 G N 2.008 110.813 108.800 0.008 0.000 2.542 191 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.235 191 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.235 191 G C -0.666 174.215 174.900 -0.032 0.000 1.286 191 G CA -0.018 45.072 45.100 -0.016 0.000 0.904 191 G HN 0.765 nan 8.290 nan 0.000 0.577 192 E N 1.404 121.577 120.200 -0.046 0.000 2.585 192 E HA 0.364 4.713 4.350 -0.000 0.000 0.252 192 E C 1.388 177.946 176.600 -0.071 0.000 0.981 192 E CA 1.270 57.637 56.400 -0.056 0.000 0.943 192 E CB -0.604 29.059 29.700 -0.063 0.000 0.923 192 E HN 2.395 nan 8.360 nan 0.000 0.486 193 G N 3.958 112.717 108.800 -0.069 0.000 2.176 193 G HA2 -0.357 3.602 3.960 -0.000 0.000 0.252 193 G HA3 -0.357 3.602 3.960 -0.000 0.000 0.252 193 G C 0.081 174.925 174.900 -0.092 0.000 1.024 193 G CA 0.427 45.477 45.100 -0.082 0.000 0.755 193 G HN 0.693 nan 8.290 nan 0.000 0.507 194 E N 0.948 121.102 120.200 -0.076 0.000 2.558 194 E HA 0.253 4.603 4.350 -0.000 0.000 0.255 194 E C 0.753 177.242 176.600 -0.185 0.000 0.968 194 E CA 0.426 56.779 56.400 -0.078 0.000 0.939 194 E CB 0.241 29.922 29.700 -0.032 0.000 0.921 194 E HN 0.269 nan 8.360 nan 0.000 0.477 195 T N 3.124 117.501 114.554 -0.295 0.000 2.930 195 T HA 0.075 4.425 4.350 -0.000 0.000 0.306 195 T C -0.019 174.148 174.700 -0.888 0.000 1.045 195 T CA -0.665 61.117 62.100 -0.531 0.000 1.134 195 T CB 0.983 69.493 68.868 -0.596 0.000 0.961 195 T HN 0.252 nan 8.240 nan 0.000 0.545 196 V N 3.915 123.422 119.914 -0.678 0.000 2.572 196 V HA 0.287 4.407 4.120 -0.000 0.000 0.291 196 V C -0.407 175.076 176.094 -1.019 0.000 1.039 196 V CA 0.162 62.058 62.300 -0.674 0.000 1.055 196 V CB -0.258 31.286 31.823 -0.465 0.000 0.969 196 V HN 0.636 nan 8.190 nan 0.000 0.482 197 F N 4.364 124.067 119.950 -0.412 0.000 2.551 197 F HA 0.709 5.236 4.527 -0.000 0.000 0.316 197 F C -0.269 175.319 175.800 -0.354 0.000 1.089 197 F CA -0.904 56.889 58.000 -0.345 0.000 0.915 197 F CB 1.419 40.326 39.000 -0.155 0.000 1.186 197 F HN 0.244 nan 8.300 nan 0.000 0.456 198 F N 0.408 120.549 119.950 0.320 0.000 2.509 198 F HA 0.555 5.082 4.527 -0.001 0.000 0.334 198 F C -0.271 175.608 175.800 0.132 0.000 1.060 198 F CA -1.011 57.132 58.000 0.239 0.000 0.997 198 F CB 1.147 40.351 39.000 0.340 0.000 1.271 198 F HN 0.283 nan 8.300 nan 0.000 0.488 199 D N 0.252 120.843 120.400 0.319 0.000 2.896 199 D HA 0.561 5.201 4.640 -0.000 0.000 0.241 199 D C -1.298 175.077 176.300 0.126 0.000 1.188 199 D CA -0.227 53.806 54.000 0.055 0.000 0.879 199 D CB 1.313 42.141 40.800 0.046 0.000 1.553 199 D HN 0.281 nan 8.370 nan 0.000 0.515 200 F N 0.000 119.960 119.950 0.016 0.000 2.286 200 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 200 F CA 0.000 57.975 58.000 -0.041 0.000 1.383 200 F CB 0.000 38.936 39.000 -0.106 0.000 1.145 200 F HN 0.000 nan 8.300 nan 0.000 0.574