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 3oov_1_B DATA FIRST_RESID -2 DATA SEQUENCE SNAFHQISSR IQKSIDVDEV LRLCAEGLHD VLGYERVNIL XADTARTSLS DATA SEQUENCE FVAAVGTADF NPAGVVLPLD QRGGVITKCF TDRQVYXIDD VSAYPTDFRL DATA SEQUENCE QSPYDAIRAL RSKSFVICPI VVKGEAIGVF AVDNRSSXXX XNDTDVDTIK DATA SEQUENCE LFADQASSAI VRINLL 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 -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.679 174.600 0.131 0.000 1.055 -2 S CA 0.000 58.254 58.200 0.091 0.000 1.107 -2 S CB 0.000 63.235 63.200 0.059 0.000 0.593 -1 N N 1.026 119.788 118.700 0.104 0.000 2.132 -1 N HA -0.181 4.559 4.740 -0.001 0.000 0.191 -1 N C 1.616 177.208 175.510 0.136 0.000 1.015 -1 N CA 1.502 54.619 53.050 0.111 0.000 0.864 -1 N CB -0.219 38.313 38.487 0.076 0.000 1.006 -1 N HN 0.453 nan 8.380 nan 0.000 0.430 0 A N 0.410 123.312 122.820 0.136 0.000 1.845 0 A HA -0.180 4.140 4.320 -0.001 0.000 0.215 0 A C 2.006 179.696 177.584 0.178 0.000 1.195 0 A CA 1.277 53.397 52.037 0.137 0.000 0.616 0 A CB -1.165 17.911 19.000 0.127 0.000 0.832 0 A HN 0.504 nan 8.150 nan 0.000 0.443 1 F N 0.027 120.044 119.950 0.112 0.000 2.161 1 F HA -0.210 4.316 4.527 -0.001 0.000 0.300 1 F C 2.196 178.074 175.800 0.130 0.000 1.089 1 F CA 2.372 60.453 58.000 0.135 0.000 1.282 1 F CB -0.455 38.626 39.000 0.135 0.000 1.010 1 F HN 0.491 nan 8.300 nan 0.000 0.485 2 H N -0.369 118.706 119.070 0.010 0.000 2.357 2 H HA -0.128 4.428 4.556 -0.001 0.000 0.301 2 H C 2.277 177.524 175.328 -0.136 0.000 1.082 2 H CA 2.116 58.103 56.048 -0.102 0.000 1.342 2 H CB -0.251 29.527 29.762 0.027 0.000 1.389 2 H HN 0.278 nan 8.280 nan 0.000 0.511 3 Q N -0.172 119.573 119.800 -0.092 0.000 2.084 3 Q HA -0.084 4.256 4.340 -0.001 0.000 0.202 3 Q C 2.048 177.946 176.000 -0.169 0.000 0.978 3 Q CA 1.650 57.382 55.803 -0.119 0.000 0.844 3 Q CB -0.237 28.492 28.738 -0.016 0.000 0.898 3 Q HN 0.475 nan 8.270 nan 0.000 0.426 4 I N -0.485 119.990 120.570 -0.159 0.000 2.142 4 I HA -0.274 3.895 4.170 -0.001 0.000 0.240 4 I C 2.385 178.356 176.117 -0.243 0.000 1.078 4 I CA 1.690 62.911 61.300 -0.131 0.000 1.343 4 I CB -1.034 36.949 38.000 -0.028 0.000 1.046 4 I HN 0.204 nan 8.210 nan 0.000 0.405 5 S N -0.716 114.688 115.700 -0.493 0.000 2.359 5 S HA -0.241 4.228 4.470 -0.001 0.000 0.224 5 S C 2.361 176.748 174.600 -0.355 0.000 1.035 5 S CA 2.161 60.055 58.200 -0.511 0.000 1.018 5 S CB -0.575 62.184 63.200 -0.736 0.000 0.876 5 S HN 0.422 nan 8.310 nan 0.000 0.448 6 S N 0.896 116.330 115.700 -0.443 0.000 2.359 6 S HA -0.031 4.438 4.470 -0.001 0.000 0.224 6 S C 2.033 176.527 174.600 -0.177 0.000 1.035 6 S CA 1.333 59.338 58.200 -0.326 0.000 1.018 6 S CB -0.353 62.620 63.200 -0.379 0.000 0.876 6 S HN 0.604 nan 8.310 nan 0.000 0.448 7 R N 0.808 121.218 120.500 -0.149 0.000 2.148 7 R HA 0.025 4.364 4.340 -0.001 0.000 0.227 7 R C 2.359 178.624 176.300 -0.058 0.000 1.103 7 R CA 1.233 57.284 56.100 -0.082 0.000 0.983 7 R CB -0.396 29.869 30.300 -0.058 0.000 0.874 7 R HN 0.465 nan 8.270 nan 0.000 0.451 8 I N 0.550 121.080 120.570 -0.067 0.000 2.202 8 I HA -0.256 3.914 4.170 -0.001 0.000 0.242 8 I C 1.959 178.053 176.117 -0.038 0.000 1.091 8 I CA 1.792 63.071 61.300 -0.034 0.000 1.368 8 I CB -0.484 37.507 38.000 -0.015 0.000 1.058 8 I HN 0.281 nan 8.210 nan 0.000 0.410 9 Q N 1.004 120.766 119.800 -0.063 0.000 2.170 9 Q HA -0.215 4.125 4.340 -0.001 0.000 0.203 9 Q C 1.996 177.975 176.000 -0.035 0.000 0.976 9 Q CA 1.681 57.455 55.803 -0.049 0.000 0.858 9 Q CB 0.121 28.820 28.738 -0.064 0.000 0.907 9 Q HN 0.614 nan 8.270 nan 0.000 0.433 10 K N -0.342 120.034 120.400 -0.040 0.000 2.314 10 K HA 0.075 4.395 4.320 -0.001 0.000 0.198 10 K C 0.963 177.551 176.600 -0.019 0.000 1.045 10 K CA -0.065 56.205 56.287 -0.028 0.000 0.988 10 K CB 0.265 32.745 32.500 -0.033 0.000 0.783 10 K HN -0.077 nan 8.250 nan 0.000 0.484 11 S N 1.172 116.861 115.700 -0.018 0.000 2.568 11 S HA 0.073 4.542 4.470 -0.001 0.000 0.282 11 S C 0.772 175.370 174.600 -0.004 0.000 1.338 11 S CA -0.344 57.851 58.200 -0.008 0.000 1.045 11 S CB 0.287 63.485 63.200 -0.002 0.000 0.873 11 S HN 0.327 nan 8.310 nan 0.000 0.516 12 I N 0.270 120.838 120.570 -0.002 0.000 3.966 12 I HA 0.535 4.705 4.170 -0.001 0.000 0.324 12 I C -0.301 175.816 176.117 0.001 0.000 1.517 12 I CA -0.535 60.764 61.300 -0.000 0.000 1.117 12 I CB 0.462 38.461 38.000 -0.002 0.000 1.190 12 I HN 0.379 nan 8.210 nan 0.000 0.466 13 D N 0.238 120.640 120.400 0.002 0.000 2.629 13 D HA 0.386 5.025 4.640 -0.001 0.000 0.250 13 D C 0.874 177.179 176.300 0.008 0.000 1.126 13 D CA -0.550 53.452 54.000 0.003 0.000 0.852 13 D CB 2.603 43.403 40.800 -0.001 0.000 1.335 13 D HN -0.121 nan 8.370 nan 0.000 0.518 14 V N 3.331 123.252 119.914 0.010 0.000 2.261 14 V HA -0.208 3.911 4.120 -0.001 0.000 0.246 14 V C 1.413 177.516 176.094 0.015 0.000 1.047 14 V CA 1.804 64.114 62.300 0.017 0.000 1.015 14 V CB -0.379 31.455 31.823 0.017 0.000 0.642 14 V HN 0.683 nan 8.190 nan 0.000 0.446 15 D N -0.502 119.901 120.400 0.006 0.000 2.149 15 D HA -0.209 4.431 4.640 -0.001 0.000 0.198 15 D C 2.131 178.432 176.300 0.001 0.000 0.990 15 D CA 1.576 55.575 54.000 -0.001 0.000 0.839 15 D CB -0.172 40.622 40.800 -0.010 0.000 0.948 15 D HN 0.652 nan 8.370 nan 0.000 0.460 16 E N 0.474 120.677 120.200 0.004 0.000 2.047 16 E HA -0.128 4.222 4.350 -0.001 0.000 0.191 16 E C 2.102 178.715 176.600 0.023 0.000 0.987 16 E CA 0.663 57.068 56.400 0.008 0.000 0.799 16 E CB 0.093 29.794 29.700 0.003 0.000 0.752 16 E HN -0.030 nan 8.360 nan 0.000 0.449 17 V N 1.575 121.507 119.914 0.029 0.000 2.282 17 V HA -0.313 3.807 4.120 -0.001 0.000 0.249 17 V C 2.487 178.631 176.094 0.083 0.000 1.057 17 V CA 1.837 64.168 62.300 0.052 0.000 1.032 17 V CB -0.480 31.375 31.823 0.054 0.000 0.645 17 V HN 0.354 nan 8.190 nan 0.000 0.447 18 L N -0.898 120.362 121.223 0.062 0.000 2.027 18 L HA -0.164 4.175 4.340 -0.001 0.000 0.206 18 L C 2.747 179.639 176.870 0.037 0.000 1.074 18 L CA 1.648 56.517 54.840 0.049 0.000 0.745 18 L CB -0.673 41.374 42.059 -0.020 0.000 0.898 18 L HN 0.217 nan 8.230 nan 0.000 0.433 19 R N 0.197 120.709 120.500 0.021 0.000 2.091 19 R HA -0.162 4.177 4.340 -0.001 0.000 0.238 19 R C 2.291 178.621 176.300 0.050 0.000 1.136 19 R CA 1.326 57.437 56.100 0.018 0.000 0.959 19 R CB -0.523 29.777 30.300 0.000 0.000 0.856 19 R HN 0.333 nan 8.270 nan 0.000 0.437 20 L N -0.276 120.988 121.223 0.068 0.000 2.056 20 L HA -0.217 4.123 4.340 -0.001 0.000 0.207 20 L C 2.685 179.653 176.870 0.162 0.000 1.078 20 L CA 0.909 55.805 54.840 0.092 0.000 0.749 20 L CB -0.640 41.464 42.059 0.075 0.000 0.901 20 L HN 0.294 nan 8.230 nan 0.000 0.433 21 C N 0.190 119.627 119.300 0.229 0.000 2.393 21 C HA -0.250 4.210 4.460 -0.001 0.000 0.276 21 C C 3.210 178.322 174.990 0.203 0.000 1.215 21 C CA 1.048 60.293 59.018 0.380 0.000 1.743 21 C CB -1.082 26.987 27.740 0.548 0.000 2.044 21 C HN 0.644 nan 8.230 nan 0.000 0.464 22 A N -0.021 122.895 122.820 0.161 0.000 1.877 22 A HA -0.228 4.091 4.320 -0.001 0.000 0.216 22 A C 2.144 179.781 177.584 0.088 0.000 1.186 22 A CA 1.912 54.012 52.037 0.105 0.000 0.620 22 A CB -0.806 18.222 19.000 0.046 0.000 0.822 22 A HN 0.739 nan 8.150 nan 0.000 0.443 23 E N -0.274 119.975 120.200 0.081 0.000 2.070 23 E HA -0.177 4.172 4.350 -0.001 0.000 0.197 23 E C 2.074 178.739 176.600 0.109 0.000 1.004 23 E CA 1.438 57.898 56.400 0.099 0.000 0.805 23 E CB -0.597 29.148 29.700 0.075 0.000 0.744 23 E HN 0.471 nan 8.360 nan 0.000 0.451 24 G N 1.611 110.468 108.800 0.094 0.000 2.553 24 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.218 24 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.218 24 G C 1.646 176.516 174.900 -0.049 0.000 1.195 24 G CA 1.299 46.459 45.100 0.100 0.000 0.779 24 G HN 0.279 nan 8.290 nan 0.000 0.577 25 L N -0.515 120.546 121.223 -0.271 0.000 2.046 25 L HA -0.081 4.258 4.340 -0.001 0.000 0.208 25 L C 2.602 179.560 176.870 0.146 0.000 1.077 25 L CA 1.612 56.367 54.840 -0.143 0.000 0.747 25 L CB -0.492 41.464 42.059 -0.172 0.000 0.896 25 L HN 0.403 nan 8.230 nan 0.000 0.432 26 H N 0.186 119.292 119.070 0.060 0.000 2.256 26 H HA -0.169 4.387 4.556 -0.001 0.000 0.301 26 H C 1.942 177.287 175.328 0.028 0.000 1.062 26 H CA 2.149 58.238 56.048 0.069 0.000 1.283 26 H CB 0.016 29.816 29.762 0.063 0.000 1.379 26 H HN 0.200 nan 8.280 nan 0.000 0.493 27 D N -0.265 120.193 120.400 0.096 0.000 2.117 27 D HA -0.123 4.517 4.640 -0.001 0.000 0.197 27 D C 2.280 178.582 176.300 0.002 0.000 0.987 27 D CA 1.611 55.632 54.000 0.035 0.000 0.829 27 D CB -0.248 40.620 40.800 0.114 0.000 0.961 27 D HN 0.321 nan 8.370 nan 0.000 0.460 28 V N 0.495 120.440 119.914 0.052 0.000 2.992 28 V HA -0.026 4.093 4.120 -0.001 0.000 0.250 28 V C 1.925 178.029 176.094 0.017 0.000 1.090 28 V CA 0.647 62.997 62.300 0.083 0.000 1.101 28 V CB 0.334 32.292 31.823 0.226 0.000 0.743 28 V HN 0.141 nan 8.190 nan 0.000 0.468 29 L N -0.054 121.143 121.223 -0.043 0.000 2.701 29 L HA 0.441 4.780 4.340 -0.001 0.000 0.238 29 L C 1.703 178.286 176.870 -0.477 0.000 1.106 29 L CA 1.379 56.111 54.840 -0.179 0.000 0.898 29 L CB -0.606 41.444 42.059 -0.015 0.000 1.188 29 L HN 0.535 nan 8.230 nan 0.000 0.508 30 G N -0.101 108.482 108.800 -0.361 0.000 2.136 30 G HA2 -0.317 3.643 3.960 -0.001 0.000 0.242 30 G HA3 -0.317 3.643 3.960 -0.001 0.000 0.242 30 G C -0.153 174.512 174.900 -0.390 0.000 0.989 30 G CA -0.153 44.714 45.100 -0.389 0.000 0.682 30 G HN 0.290 nan 8.290 nan 0.000 0.522 31 Y N 0.678 120.938 120.300 -0.067 0.000 2.319 31 Y HA 0.442 4.991 4.550 -0.001 0.000 0.328 31 Y C 1.663 177.606 175.900 0.071 0.000 1.133 31 Y CA -0.016 58.091 58.100 0.012 0.000 1.265 31 Y CB 0.678 39.165 38.460 0.046 0.000 1.218 31 Y HN 0.266 nan 8.280 nan 0.000 0.508 32 E N 2.137 122.479 120.200 0.237 0.000 2.106 32 E HA -0.049 4.301 4.350 -0.001 0.000 0.192 32 E C 0.006 176.804 176.600 0.331 0.000 0.984 32 E CA 0.898 57.448 56.400 0.249 0.000 0.806 32 E CB 0.217 30.018 29.700 0.168 0.000 0.750 32 E HN 0.418 nan 8.360 nan 0.000 0.458 33 R N 0.584 121.241 120.500 0.261 0.000 2.532 33 R HA 0.415 4.754 4.340 -0.001 0.000 0.297 33 R C -1.343 175.064 176.300 0.180 0.000 0.984 33 R CA -0.450 55.761 56.100 0.186 0.000 0.884 33 R CB 2.311 32.693 30.300 0.137 0.000 1.182 33 R HN -0.147 nan 8.270 nan 0.000 0.442 34 V N 3.953 123.958 119.914 0.151 0.000 2.462 34 V HA 0.302 4.422 4.120 -0.001 0.000 0.288 34 V C -0.562 175.593 176.094 0.101 0.000 1.020 34 V CA -0.990 61.391 62.300 0.135 0.000 0.857 34 V CB 1.676 33.591 31.823 0.152 0.000 1.013 34 V HN 0.622 nan 8.190 nan 0.000 0.431 35 N N 5.016 123.771 118.700 0.091 0.000 2.405 35 N HA 0.698 5.437 4.740 -0.001 0.000 0.299 35 N C -0.921 174.532 175.510 -0.096 0.000 1.075 35 N CA -0.370 52.745 53.050 0.107 0.000 0.884 35 N CB 2.965 41.553 38.487 0.169 0.000 1.194 35 N HN 0.508 nan 8.380 nan 0.000 0.491 36 I N 2.319 122.809 120.570 -0.133 0.000 2.436 36 I HA 0.372 4.541 4.170 -0.001 0.000 0.289 36 I C -0.711 175.279 176.117 -0.212 0.000 1.010 36 I CA -0.642 60.468 61.300 -0.317 0.000 1.098 36 I CB 1.437 39.154 38.000 -0.472 0.000 1.266 36 I HN 0.135 nan 8.210 nan 0.000 0.434 40 D N 0.300 120.660 120.400 -0.067 0.000 2.383 40 D HA 0.365 5.004 4.640 -0.001 0.000 0.248 40 D C 1.020 177.303 176.300 -0.027 0.000 1.170 40 D CA 0.532 54.508 54.000 -0.040 0.000 0.977 40 D CB 0.274 41.046 40.800 -0.047 0.000 1.120 40 D HN 0.326 nan 8.370 nan 0.000 0.481 41 T N 0.438 114.983 114.554 -0.015 0.000 2.699 41 T HA -0.117 4.233 4.350 -0.001 0.000 0.268 41 T C 1.686 176.379 174.700 -0.012 0.000 1.036 41 T CA 2.115 64.211 62.100 -0.007 0.000 1.147 41 T CB -0.403 68.463 68.868 -0.005 0.000 0.862 41 T HN 0.656 nan 8.240 nan 0.000 0.446 42 A N 0.538 123.344 122.820 -0.022 0.000 2.206 42 A HA 0.180 4.500 4.320 -0.001 0.000 0.211 42 A C 1.036 178.599 177.584 -0.034 0.000 1.158 42 A CA 0.180 52.203 52.037 -0.023 0.000 0.761 42 A CB -0.356 18.630 19.000 -0.024 0.000 0.801 42 A HN 0.536 nan 8.150 nan 0.000 0.473 43 R N -1.228 119.241 120.500 -0.051 0.000 3.423 43 R HA -0.146 4.194 4.340 -0.001 0.000 0.271 43 R C 0.491 176.726 176.300 -0.108 0.000 1.093 43 R CA 0.981 57.029 56.100 -0.086 0.000 0.730 43 R CB -2.850 27.422 30.300 -0.046 0.000 1.190 43 R HN 0.715 nan 8.270 nan 0.000 0.437 44 T N -4.863 109.632 114.554 -0.098 0.000 3.043 44 T HA 0.319 4.669 4.350 -0.001 0.000 0.272 44 T C 0.324 174.962 174.700 -0.103 0.000 0.990 44 T CA -0.076 61.968 62.100 -0.092 0.000 0.897 44 T CB 0.851 69.685 68.868 -0.056 0.000 1.111 44 T HN 0.107 nan 8.240 nan 0.000 0.529 45 S N 0.497 116.120 115.700 -0.128 0.000 2.588 45 S HA 0.745 5.215 4.470 -0.001 0.000 0.275 45 S C -1.447 173.051 174.600 -0.170 0.000 1.130 45 S CA -0.921 57.206 58.200 -0.123 0.000 0.855 45 S CB 1.836 64.986 63.200 -0.083 0.000 1.116 45 S HN 0.300 nan 8.310 nan 0.000 0.472 46 L N 2.241 123.370 121.223 -0.157 0.000 2.385 46 L HA 0.651 4.990 4.340 -0.001 0.000 0.273 46 L C -0.348 176.458 176.870 -0.106 0.000 0.990 46 L CA -0.558 54.185 54.840 -0.160 0.000 0.821 46 L CB 2.146 44.104 42.059 -0.168 0.000 1.279 46 L HN 0.819 nan 8.230 nan 0.000 0.412 47 S N 1.402 117.062 115.700 -0.067 0.000 2.568 47 S HA 0.617 5.087 4.470 -0.001 0.000 0.302 47 S C -0.811 173.795 174.600 0.010 0.000 1.082 47 S CA -0.697 57.496 58.200 -0.011 0.000 1.009 47 S CB 1.914 65.114 63.200 -0.000 0.000 1.069 47 S HN 0.347 nan 8.310 nan 0.000 0.500 48 F N 1.319 121.236 119.950 -0.055 0.000 2.396 48 F HA 0.426 4.953 4.527 -0.001 0.000 0.343 48 F C 0.906 176.656 175.800 -0.084 0.000 1.104 48 F CA -0.080 57.889 58.000 -0.051 0.000 1.161 48 F CB 1.300 40.273 39.000 -0.045 0.000 1.146 48 F HN 0.440 nan 8.300 nan 0.000 0.522 49 V N 2.909 122.925 119.914 0.169 0.000 3.371 49 V HA 0.409 4.529 4.120 -0.001 0.000 0.246 49 V C 0.165 176.279 176.094 0.035 0.000 1.303 49 V CA 0.448 62.777 62.300 0.049 0.000 1.156 49 V CB 0.469 32.287 31.823 -0.008 0.000 0.929 49 V HN 0.730 nan 8.190 nan 0.000 0.459 50 A N -0.071 122.806 122.820 0.096 0.000 2.486 50 A HA 0.886 5.205 4.320 -0.001 0.000 0.300 50 A C -0.624 177.058 177.584 0.164 0.000 1.048 50 A CA 0.182 52.248 52.037 0.049 0.000 0.696 50 A CB 1.843 20.837 19.000 -0.010 0.000 1.278 50 A HN 0.698 nan 8.150 nan 0.000 0.405 51 A N 1.948 124.805 122.820 0.061 0.000 3.410 51 A HA 0.550 4.869 4.320 -0.001 0.000 0.276 51 A C -0.423 177.188 177.584 0.044 0.000 0.995 51 A CA -0.179 51.932 52.037 0.123 0.000 0.934 51 A CB -0.120 18.924 19.000 0.074 0.000 1.191 51 A HN 1.112 nan 8.150 nan 0.000 0.511 52 V N 0.730 120.649 119.914 0.008 0.000 2.585 52 V HA 0.457 4.576 4.120 -0.001 0.000 0.296 52 V C 1.612 177.639 176.094 -0.111 0.000 1.035 52 V CA 1.792 64.037 62.300 -0.092 0.000 1.084 52 V CB 0.834 32.592 31.823 -0.109 0.000 0.953 52 V HN 1.718 nan 8.190 nan 0.000 0.483 53 G N 3.919 112.594 108.800 -0.208 0.000 2.176 53 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.253 53 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.253 53 G C 0.293 175.194 174.900 0.002 0.000 0.979 53 G CA 0.122 45.158 45.100 -0.105 0.000 0.641 53 G HN 0.748 nan 8.290 nan 0.000 0.530 54 T N 1.335 115.896 114.554 0.011 0.000 2.758 54 T HA 0.728 5.078 4.350 -0.001 0.000 0.285 54 T C 0.498 175.223 174.700 0.041 0.000 0.981 54 T CA 0.486 62.603 62.100 0.030 0.000 0.965 54 T CB 1.662 70.556 68.868 0.042 0.000 0.927 54 T HN 1.196 nan 8.240 nan 0.000 0.448 55 A N 2.524 125.360 122.820 0.026 0.000 2.271 55 A HA 0.600 4.920 4.320 -0.001 0.000 0.288 55 A C 0.421 178.035 177.584 0.049 0.000 1.094 55 A CA -0.573 51.480 52.037 0.027 0.000 0.828 55 A CB 0.017 19.025 19.000 0.014 0.000 1.091 55 A HN 0.864 nan 8.150 nan 0.000 0.493 56 D N -1.888 118.536 120.400 0.041 0.000 2.837 56 D HA -0.177 4.463 4.640 -0.001 0.000 0.230 56 D C -0.740 175.636 176.300 0.126 0.000 1.152 56 D CA 1.707 55.736 54.000 0.048 0.000 0.736 56 D CB -1.337 39.479 40.800 0.026 0.000 1.084 56 D HN 0.416 nan 8.370 nan 0.000 0.429 57 F N 1.604 121.491 119.950 -0.104 0.000 2.539 57 F HA 0.423 4.949 4.527 -0.001 0.000 0.328 57 F C -0.786 174.917 175.800 -0.161 0.000 1.148 57 F CA -1.666 56.245 58.000 -0.148 0.000 0.940 57 F CB 1.291 40.176 39.000 -0.191 0.000 1.194 57 F HN -0.209 nan 8.300 nan 0.000 0.438 58 N N 7.924 126.352 118.700 -0.453 0.000 2.479 58 N HA 0.491 5.230 4.740 -0.001 0.000 0.261 58 N C -2.134 172.915 175.510 -0.769 0.000 0.979 58 N CA -2.238 50.497 53.050 -0.525 0.000 0.930 58 N CB 1.762 40.100 38.487 -0.248 0.000 1.172 58 N HN 0.253 nan 8.380 nan 0.000 0.499 59 P HA 0.009 nan 4.420 nan 0.000 0.222 59 P C -0.145 176.963 177.300 -0.322 0.000 1.147 59 P CA 0.333 62.932 63.100 -0.836 0.000 0.790 59 P CB -0.155 31.122 31.700 -0.705 0.000 0.780 60 A N 0.504 123.174 122.820 -0.250 0.000 2.592 60 A HA 0.270 4.590 4.320 -0.001 0.000 0.250 60 A C 1.681 179.209 177.584 -0.093 0.000 1.017 60 A CA 1.014 52.970 52.037 -0.135 0.000 0.794 60 A CB -1.338 17.590 19.000 -0.120 0.000 0.917 60 A HN 0.453 nan 8.150 nan 0.000 0.515 61 G N 1.116 109.882 108.800 -0.056 0.000 2.212 61 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.266 61 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.266 61 G C 0.311 175.198 174.900 -0.020 0.000 0.978 61 G CA 0.197 45.275 45.100 -0.036 0.000 0.632 61 G HN 1.672 nan 8.290 nan 0.000 0.537 62 V N 2.445 122.353 119.914 -0.010 0.000 2.390 62 V HA 0.404 4.524 4.120 -0.001 0.000 0.260 62 V C 1.044 177.157 176.094 0.032 0.000 1.043 62 V CA 0.134 62.458 62.300 0.040 0.000 1.047 62 V CB 0.618 32.521 31.823 0.134 0.000 1.066 62 V HN 0.881 nan 8.190 nan 0.000 0.481 63 V N 4.352 124.259 119.914 -0.012 0.000 2.532 63 V HA 0.713 4.832 4.120 -0.001 0.000 0.295 63 V C -0.405 175.631 176.094 -0.097 0.000 1.041 63 V CA -0.869 61.404 62.300 -0.046 0.000 0.926 63 V CB 1.734 33.531 31.823 -0.044 0.000 0.992 63 V HN 0.557 nan 8.190 nan 0.000 0.457 64 L N 5.090 126.221 121.223 -0.154 0.000 2.385 64 L HA 0.573 4.912 4.340 -0.001 0.000 0.273 64 L C -2.440 174.357 176.870 -0.123 0.000 0.990 64 L CA -1.931 52.737 54.840 -0.286 0.000 0.821 64 L CB 2.976 44.661 42.059 -0.622 0.000 1.279 64 L HN 0.486 nan 8.230 nan 0.000 0.412 65 P HA 0.002 nan 4.420 nan 0.000 0.271 65 P C -0.482 176.868 177.300 0.084 0.000 1.220 65 P CA -0.124 62.992 63.100 0.028 0.000 0.768 65 P CB 1.218 32.950 31.700 0.054 0.000 0.848 66 L N 3.864 125.071 121.223 -0.027 0.000 2.466 66 L HA 0.163 4.502 4.340 -0.001 0.000 0.248 66 L C 0.110 176.937 176.870 -0.072 0.000 1.240 66 L CA 0.053 54.836 54.840 -0.095 0.000 1.180 66 L CB -0.655 41.248 42.059 -0.261 0.000 1.413 66 L HN 0.484 nan 8.230 nan 0.000 0.406 67 D N -0.581 119.801 120.400 -0.031 0.000 3.076 67 D HA 0.058 4.697 4.640 -0.001 0.000 0.301 67 D C 0.690 176.951 176.300 -0.064 0.000 1.260 67 D CA -0.463 53.514 54.000 -0.039 0.000 1.027 67 D CB 0.185 40.975 40.800 -0.016 0.000 1.370 67 D HN 0.061 nan 8.370 nan 0.000 0.602 68 Q N 0.235 120.005 119.800 -0.049 0.000 2.364 68 Q HA -0.092 4.248 4.340 -0.001 0.000 0.207 68 Q C 1.366 177.310 176.000 -0.093 0.000 0.970 68 Q CA 1.132 56.896 55.803 -0.064 0.000 0.888 68 Q CB -0.353 28.367 28.738 -0.030 0.000 0.951 68 Q HN 0.522 nan 8.270 nan 0.000 0.469 69 R N 0.330 120.788 120.500 -0.070 0.000 2.189 69 R HA 0.013 4.352 4.340 -0.001 0.000 0.218 69 R C 2.281 178.374 176.300 -0.345 0.000 1.074 69 R CA 0.912 56.970 56.100 -0.070 0.000 0.991 69 R CB -0.404 29.948 30.300 0.086 0.000 0.883 69 R HN 0.473 nan 8.270 nan 0.000 0.457 70 G N 0.512 108.992 108.800 -0.534 0.000 2.559 70 G HA2 0.022 3.982 3.960 -0.001 0.000 0.216 70 G HA3 0.022 3.982 3.960 -0.001 0.000 0.216 70 G C 0.952 175.477 174.900 -0.625 0.000 1.126 70 G CA 0.496 44.969 45.100 -1.045 0.000 0.778 70 G HN 0.501 nan 8.290 nan 0.000 0.543 71 G N -0.418 108.164 108.800 -0.364 0.000 2.651 71 G HA2 -0.382 3.578 3.960 -0.001 0.000 0.315 71 G HA3 -0.382 3.578 3.960 -0.001 0.000 0.315 71 G C 1.329 176.021 174.900 -0.346 0.000 1.258 71 G CA 1.283 46.227 45.100 -0.261 0.000 1.002 71 G HN 0.930 nan 8.290 nan 0.000 0.551 72 V N 1.186 120.862 119.914 -0.397 0.000 2.490 72 V HA -0.034 4.085 4.120 -0.001 0.000 0.250 72 V C 2.811 178.586 176.094 -0.532 0.000 1.061 72 V CA 2.730 64.615 62.300 -0.692 0.000 1.064 72 V CB -0.500 30.907 31.823 -0.694 0.000 0.670 72 V HN 0.534 nan 8.190 nan 0.000 0.461 73 I N -0.176 120.198 120.570 -0.327 0.000 2.179 73 I HA -0.230 3.940 4.170 -0.001 0.000 0.242 73 I C 2.493 178.612 176.117 0.004 0.000 1.088 73 I CA 2.140 63.347 61.300 -0.155 0.000 1.357 73 I CB -0.648 37.288 38.000 -0.106 0.000 1.051 73 I HN 0.291 nan 8.210 nan 0.000 0.409 74 T N 0.560 115.059 114.554 -0.091 0.000 2.788 74 T HA -0.181 4.168 4.350 -0.001 0.000 0.268 74 T C 1.881 176.583 174.700 0.004 0.000 1.044 74 T CA 1.210 63.314 62.100 0.008 0.000 1.139 74 T CB -0.150 68.651 68.868 -0.110 0.000 0.867 74 T HN 0.299 nan 8.240 nan 0.000 0.454 75 K N 0.270 120.565 120.400 -0.175 0.000 2.063 75 K HA -0.102 4.217 4.320 -0.001 0.000 0.208 75 K C 2.683 179.254 176.600 -0.048 0.000 1.048 75 K CA 1.218 57.391 56.287 -0.189 0.000 0.928 75 K CB -0.588 31.607 32.500 -0.509 0.000 0.713 75 K HN 0.320 nan 8.250 nan 0.000 0.442 76 C N 0.557 119.799 119.300 -0.096 0.000 2.413 76 C HA -0.152 4.307 4.460 -0.001 0.000 0.276 76 C C 2.399 177.361 174.990 -0.047 0.000 1.236 76 C CA 0.791 59.826 59.018 0.028 0.000 1.735 76 C CB -1.110 26.580 27.740 -0.084 0.000 2.031 76 C HN 0.391 nan 8.230 nan 0.000 0.474 77 F N 1.026 120.969 119.950 -0.012 0.000 2.161 77 F HA -0.131 4.395 4.527 -0.001 0.000 0.300 77 F C 2.628 178.430 175.800 0.004 0.000 1.089 77 F CA 2.210 60.208 58.000 -0.004 0.000 1.282 77 F CB -0.844 38.143 39.000 -0.022 0.000 1.010 77 F HN 0.206 nan 8.300 nan 0.000 0.485 78 T N -0.848 113.815 114.554 0.182 0.000 2.851 78 T HA -0.125 4.224 4.350 -0.001 0.000 0.262 78 T C 1.153 175.903 174.700 0.083 0.000 1.043 78 T CA 1.614 63.781 62.100 0.111 0.000 1.140 78 T CB -0.345 68.567 68.868 0.073 0.000 0.872 78 T HN 0.394 nan 8.240 nan 0.000 0.446 79 D N -0.257 120.193 120.400 0.084 0.000 2.441 79 D HA 0.112 4.752 4.640 -0.001 0.000 0.210 79 D C 0.462 176.787 176.300 0.041 0.000 1.102 79 D CA -0.401 53.641 54.000 0.070 0.000 0.840 79 D CB -0.283 40.570 40.800 0.089 0.000 0.990 79 D HN 0.151 nan 8.370 nan 0.000 0.505 80 R N -0.090 120.429 120.500 0.032 0.000 3.516 80 R HA -0.167 4.172 4.340 -0.001 0.000 0.271 80 R C -0.582 175.701 176.300 -0.028 0.000 1.098 80 R CA 0.568 56.663 56.100 -0.008 0.000 0.732 80 R CB -2.001 28.293 30.300 -0.010 0.000 1.152 80 R HN 0.344 nan 8.270 nan 0.000 0.455 81 Q N 0.139 119.920 119.800 -0.032 0.000 2.205 81 Q HA 0.461 4.801 4.340 -0.001 0.000 0.249 81 Q C 0.273 176.175 176.000 -0.164 0.000 0.948 81 Q CA -0.755 54.950 55.803 -0.162 0.000 0.895 81 Q CB 1.544 30.069 28.738 -0.355 0.000 1.249 81 Q HN 0.039 nan 8.270 nan 0.000 0.458 82 V N 2.550 122.344 119.914 -0.199 0.000 2.461 82 V HA 0.203 4.323 4.120 -0.001 0.000 0.275 82 V C -0.459 175.485 176.094 -0.251 0.000 1.047 82 V CA -0.117 62.109 62.300 -0.124 0.000 0.955 82 V CB -0.268 31.503 31.823 -0.087 0.000 0.988 82 V HN 0.553 nan 8.190 nan 0.000 0.471 86 D N 3.376 123.764 120.400 -0.020 0.000 2.106 86 D HA -0.020 4.619 4.640 -0.001 0.000 0.203 86 D C 0.346 176.665 176.300 0.032 0.000 0.977 86 D CA 1.162 55.182 54.000 0.033 0.000 0.844 86 D CB 0.442 41.295 40.800 0.088 0.000 1.002 86 D HN 0.444 nan 8.370 nan 0.000 0.461 87 D N -0.613 119.859 120.400 0.120 0.000 2.375 87 D HA 0.054 4.693 4.640 -0.001 0.000 0.241 87 D C 0.414 176.839 176.300 0.208 0.000 1.361 87 D CA -0.679 53.387 54.000 0.111 0.000 0.995 87 D CB 1.699 42.546 40.800 0.078 0.000 1.312 87 D HN -0.079 nan 8.370 nan 0.000 0.576 88 V N 3.534 123.536 119.914 0.146 0.000 2.828 88 V HA -0.173 3.947 4.120 -0.001 0.000 0.260 88 V C 1.790 178.025 176.094 0.235 0.000 1.101 88 V CA 2.786 65.205 62.300 0.199 0.000 1.123 88 V CB -0.409 31.559 31.823 0.241 0.000 0.704 88 V HN 0.659 nan 8.190 nan 0.000 0.493 89 S N -0.007 115.790 115.700 0.162 0.000 2.489 89 S HA 0.135 4.605 4.470 -0.001 0.000 0.228 89 S C 1.758 176.389 174.600 0.051 0.000 0.995 89 S CA 0.742 59.001 58.200 0.099 0.000 0.934 89 S CB -0.148 63.092 63.200 0.067 0.000 0.771 89 S HN 0.745 nan 8.310 nan 0.000 0.522 90 A N -0.242 122.604 122.820 0.045 0.000 2.278 90 A HA 0.450 4.769 4.320 -0.001 0.000 0.212 90 A C 0.065 177.437 177.584 -0.352 0.000 1.213 90 A CA -0.200 51.748 52.037 -0.150 0.000 0.840 90 A CB -0.342 18.528 19.000 -0.217 0.000 0.866 90 A HN 0.553 nan 8.150 nan 0.000 0.489 91 Y N -0.825 119.347 120.300 -0.214 0.000 2.650 91 Y HA 0.492 5.042 4.550 -0.001 0.000 0.331 91 Y C -1.996 173.695 175.900 -0.349 0.000 1.082 91 Y CA -2.468 55.367 58.100 -0.442 0.000 1.171 91 Y CB 0.573 38.546 38.460 -0.811 0.000 1.326 91 Y HN -0.008 nan 8.280 nan 0.000 0.513 92 P HA -0.013 nan 4.420 nan 0.000 0.271 92 P C 0.674 178.019 177.300 0.075 0.000 1.238 92 P CA 0.297 63.368 63.100 -0.048 0.000 0.794 92 P CB 0.447 32.164 31.700 0.029 0.000 0.959 93 T N -2.899 111.705 114.554 0.084 0.000 2.915 93 T HA -0.166 4.184 4.350 -0.001 0.000 0.269 93 T C 1.054 175.831 174.700 0.128 0.000 1.071 93 T CA 1.281 63.435 62.100 0.090 0.000 1.132 93 T CB -0.752 68.151 68.868 0.058 0.000 0.878 93 T HN 0.496 nan 8.240 nan 0.000 0.479 94 D N -0.023 120.483 120.400 0.175 0.000 2.363 94 D HA -0.006 4.633 4.640 -0.001 0.000 0.226 94 D C 1.250 177.669 176.300 0.198 0.000 1.020 94 D CA -0.086 54.009 54.000 0.158 0.000 0.892 94 D CB -0.644 40.229 40.800 0.122 0.000 0.900 94 D HN 0.379 nan 8.370 nan 0.000 0.531 95 F N 1.092 121.033 119.950 -0.014 0.000 2.187 95 F HA 0.169 4.696 4.527 -0.001 0.000 0.295 95 F C 1.566 177.347 175.800 -0.032 0.000 1.091 95 F CA -0.030 57.943 58.000 -0.045 0.000 1.308 95 F CB -0.593 38.394 39.000 -0.021 0.000 1.030 95 F HN -0.135 nan 8.300 nan 0.000 0.487 96 R N 1.812 122.427 120.500 0.191 0.000 2.538 96 R HA 0.037 4.376 4.340 -0.001 0.000 0.282 96 R C -0.498 175.812 176.300 0.018 0.000 1.009 96 R CA -0.104 56.064 56.100 0.113 0.000 1.063 96 R CB 0.047 30.404 30.300 0.095 0.000 0.945 96 R HN 0.153 nan 8.270 nan 0.000 0.414 97 L N 5.396 126.613 121.223 -0.010 0.000 2.462 97 L HA 0.024 4.363 4.340 -0.001 0.000 0.272 97 L C 0.759 177.624 176.870 -0.007 0.000 1.166 97 L CA 0.390 55.181 54.840 -0.081 0.000 0.880 97 L CB 0.762 42.793 42.059 -0.047 0.000 1.142 97 L HN 0.653 nan 8.230 nan 0.000 0.473 98 Q N 1.411 121.201 119.800 -0.017 0.000 2.171 98 Q HA 0.255 4.595 4.340 -0.001 0.000 0.217 98 Q C 0.071 176.142 176.000 0.119 0.000 0.995 98 Q CA -0.663 55.167 55.803 0.044 0.000 0.979 98 Q CB 1.297 30.051 28.738 0.026 0.000 1.152 98 Q HN 0.661 nan 8.270 nan 0.000 0.525 99 S N 0.816 116.573 115.700 0.095 0.000 2.549 99 S HA 0.100 4.570 4.470 -0.001 0.000 0.283 99 S C -1.725 172.953 174.600 0.130 0.000 1.320 99 S CA -1.224 57.034 58.200 0.097 0.000 1.058 99 S CB 0.396 63.628 63.200 0.053 0.000 0.882 99 S HN 0.390 nan 8.310 nan 0.000 0.498 100 P HA 0.077 nan 4.420 nan 0.000 0.245 100 P C 0.526 177.844 177.300 0.030 0.000 1.206 100 P CA 0.501 63.617 63.100 0.026 0.000 0.781 100 P CB -0.109 31.561 31.700 -0.050 0.000 0.994 101 Y N 2.290 122.588 120.300 -0.004 0.000 2.224 101 Y HA -0.189 4.361 4.550 -0.001 0.000 0.289 101 Y C 2.224 178.113 175.900 -0.018 0.000 1.146 101 Y CA 1.558 59.653 58.100 -0.008 0.000 1.182 101 Y CB -0.762 37.677 38.460 -0.035 0.000 0.983 101 Y HN 0.092 nan 8.280 nan 0.000 0.524 102 D N -0.339 120.151 120.400 0.150 0.000 2.349 102 D HA -0.006 4.634 4.640 -0.001 0.000 0.224 102 D C 1.287 177.605 176.300 0.029 0.000 1.029 102 D CA 0.823 54.868 54.000 0.075 0.000 0.879 102 D CB -0.273 40.564 40.800 0.063 0.000 0.906 102 D HN 0.222 nan 8.370 nan 0.000 0.528 103 A N 0.381 123.210 122.820 0.015 0.000 2.462 103 A HA 0.376 4.695 4.320 -0.001 0.000 0.261 103 A C 0.513 178.055 177.584 -0.069 0.000 1.323 103 A CA -0.419 51.605 52.037 -0.021 0.000 0.913 103 A CB -0.406 18.585 19.000 -0.014 0.000 1.028 103 A HN 0.249 nan 8.150 nan 0.000 0.511 104 I N -0.282 120.238 120.570 -0.085 0.000 2.411 104 I HA 0.257 4.427 4.170 -0.001 0.000 0.284 104 I C 1.052 177.033 176.117 -0.228 0.000 1.012 104 I CA -0.642 60.534 61.300 -0.206 0.000 1.119 104 I CB 1.689 39.604 38.000 -0.142 0.000 1.261 104 I HN 0.232 nan 8.210 nan 0.000 0.448 105 R N 3.684 123.992 120.500 -0.319 0.000 2.091 105 R HA -0.190 4.150 4.340 -0.001 0.000 0.238 105 R C 2.211 178.399 176.300 -0.186 0.000 1.136 105 R CA 1.751 57.719 56.100 -0.220 0.000 0.959 105 R CB -0.239 29.931 30.300 -0.216 0.000 0.856 105 R HN 0.812 nan 8.270 nan 0.000 0.437 106 A N 1.055 123.697 122.820 -0.296 0.000 1.986 106 A HA -0.137 4.182 4.320 -0.001 0.000 0.220 106 A C 1.943 179.547 177.584 0.034 0.000 1.171 106 A CA 1.302 53.292 52.037 -0.078 0.000 0.640 106 A CB -0.370 18.627 19.000 -0.004 0.000 0.811 106 A HN 0.229 nan 8.150 nan 0.000 0.451 107 L N -1.978 119.255 121.223 0.018 0.000 2.607 107 L HA 0.163 4.502 4.340 -0.001 0.000 0.228 107 L C 1.934 178.769 176.870 -0.057 0.000 1.123 107 L CA 0.026 54.862 54.840 -0.006 0.000 0.890 107 L CB -0.077 42.022 42.059 0.067 0.000 1.103 107 L HN 0.273 nan 8.230 nan 0.000 0.468 108 R N -0.433 120.048 120.500 -0.031 0.000 2.334 108 R HA 0.089 4.429 4.340 -0.001 0.000 0.220 108 R C 1.018 177.342 176.300 0.039 0.000 0.917 108 R CA -0.164 55.935 56.100 -0.002 0.000 1.073 108 R CB 0.365 30.660 30.300 -0.007 0.000 1.056 108 R HN 0.074 nan 8.270 nan 0.000 0.506 109 S N 0.085 115.814 115.700 0.049 0.000 2.584 109 S HA 0.055 4.524 4.470 -0.001 0.000 0.270 109 S C 0.928 175.700 174.600 0.286 0.000 1.346 109 S CA -0.129 58.160 58.200 0.149 0.000 1.018 109 S CB 0.913 64.222 63.200 0.181 0.000 0.899 109 S HN -0.029 nan 8.310 nan 0.000 0.542 110 K N 1.109 121.676 120.400 0.279 0.000 2.348 110 K HA 0.239 4.559 4.320 -0.001 0.000 0.194 110 K C 0.256 176.985 176.600 0.215 0.000 1.052 110 K CA 0.279 56.724 56.287 0.263 0.000 1.004 110 K CB 0.392 32.981 32.500 0.148 0.000 0.873 110 K HN 0.599 nan 8.250 nan 0.000 0.523 111 S N -0.132 115.700 115.700 0.220 0.000 2.536 111 S HA 0.811 5.281 4.470 -0.001 0.000 0.287 111 S C -0.606 174.102 174.600 0.180 0.000 1.101 111 S CA -0.797 57.404 58.200 0.003 0.000 0.950 111 S CB 1.074 64.290 63.200 0.026 0.000 1.056 111 S HN 0.141 nan 8.310 nan 0.000 0.481 112 F N -1.146 118.832 119.950 0.047 0.000 3.069 112 F HA 0.616 5.143 4.527 -0.001 0.000 0.333 112 F C -2.423 173.394 175.800 0.028 0.000 1.111 112 F CA -1.361 56.661 58.000 0.037 0.000 0.868 112 F CB 0.287 39.306 39.000 0.032 0.000 1.409 112 F HN 0.461 nan 8.300 nan 0.000 0.450 113 V N 3.044 123.171 119.914 0.356 0.000 2.531 113 V HA 0.596 4.715 4.120 -0.001 0.000 0.301 113 V C -0.661 175.590 176.094 0.262 0.000 1.034 113 V CA -0.620 61.809 62.300 0.216 0.000 0.865 113 V CB 1.631 33.497 31.823 0.072 0.000 0.995 113 V HN 0.620 nan 8.190 nan 0.000 0.424 114 I N 3.670 124.393 120.570 0.255 0.000 2.404 114 I HA 0.461 4.631 4.170 -0.001 0.000 0.293 114 I C -0.166 176.021 176.117 0.117 0.000 0.992 114 I CA -0.334 61.066 61.300 0.167 0.000 1.149 114 I CB 1.388 39.475 38.000 0.145 0.000 1.315 114 I HN 0.704 nan 8.210 nan 0.000 0.446 115 C N 9.528 128.876 119.300 0.080 0.000 2.397 115 C HA 0.652 5.111 4.460 -0.001 0.000 0.325 115 C C -2.476 172.528 174.990 0.024 0.000 1.201 115 C CA -1.517 57.523 59.018 0.036 0.000 1.377 115 C CB 1.787 29.525 27.740 -0.003 0.000 2.038 115 C HN 0.578 nan 8.230 nan 0.000 0.457 116 P HA 0.364 nan 4.420 nan 0.000 0.274 116 P C -0.974 176.316 177.300 -0.016 0.000 1.231 116 P CA 0.018 63.050 63.100 -0.112 0.000 0.790 116 P CB 0.919 32.543 31.700 -0.126 0.000 0.951 117 I N 1.702 122.270 120.570 -0.003 0.000 2.330 117 I HA 0.245 4.415 4.170 -0.001 0.000 0.289 117 I C -0.218 175.917 176.117 0.029 0.000 1.001 117 I CA -0.821 60.526 61.300 0.078 0.000 1.193 117 I CB 1.622 39.716 38.000 0.156 0.000 1.345 117 I HN -0.020 nan 8.210 nan 0.000 0.461 118 V N 7.543 127.473 119.914 0.026 0.000 2.448 118 V HA 0.494 4.613 4.120 -0.001 0.000 0.295 118 V C -0.246 175.865 176.094 0.027 0.000 1.025 118 V CA -0.632 61.678 62.300 0.018 0.000 0.859 118 V CB 2.071 33.895 31.823 0.002 0.000 0.988 118 V HN 0.376 nan 8.190 nan 0.000 0.431 119 V N 4.796 124.730 119.914 0.033 0.000 2.638 119 V HA 0.567 4.687 4.120 -0.001 0.000 0.306 119 V C 0.369 176.480 176.094 0.028 0.000 1.052 119 V CA -0.989 61.330 62.300 0.031 0.000 0.885 119 V CB 1.821 33.666 31.823 0.037 0.000 0.999 119 V HN 0.876 nan 8.190 nan 0.000 0.424 120 K N 3.478 123.891 120.400 0.022 0.000 3.096 120 K HA -0.206 4.113 4.320 -0.001 0.000 0.266 120 K C 0.975 177.588 176.600 0.020 0.000 1.043 120 K CA 0.913 57.212 56.287 0.019 0.000 0.758 120 K CB -1.287 31.226 32.500 0.021 0.000 1.260 120 K HN 1.856 nan 8.250 nan 0.000 0.481 121 G N -0.170 108.641 108.800 0.018 0.000 2.168 121 G HA2 -0.312 3.648 3.960 -0.001 0.000 0.257 121 G HA3 -0.312 3.648 3.960 -0.001 0.000 0.257 121 G C -0.225 174.690 174.900 0.025 0.000 0.997 121 G CA 0.862 45.972 45.100 0.018 0.000 0.708 121 G HN 0.483 nan 8.290 nan 0.000 0.520 122 E N -0.310 119.909 120.200 0.033 0.000 2.263 122 E HA 0.599 4.948 4.350 -0.001 0.000 0.268 122 E C 0.130 176.763 176.600 0.055 0.000 0.884 122 E CA -0.355 56.075 56.400 0.050 0.000 0.766 122 E CB 1.507 31.240 29.700 0.056 0.000 1.196 122 E HN 0.663 nan 8.360 nan 0.000 0.416 123 A N 4.404 127.258 122.820 0.057 0.000 2.451 123 A HA 0.212 4.532 4.320 -0.001 0.000 0.266 123 A C 0.841 178.512 177.584 0.144 0.000 1.119 123 A CA 0.030 52.076 52.037 0.014 0.000 0.786 123 A CB -0.471 18.452 19.000 -0.127 0.000 1.061 123 A HN 0.687 nan 8.150 nan 0.000 0.503 124 I N 0.313 120.957 120.570 0.124 0.000 4.057 124 I HA 0.558 4.728 4.170 -0.001 0.000 0.334 124 I C 0.705 176.997 176.117 0.292 0.000 1.308 124 I CA 0.216 61.640 61.300 0.207 0.000 1.125 124 I CB 0.245 38.315 38.000 0.116 0.000 1.034 124 I HN 0.594 nan 8.210 nan 0.000 0.401 125 G N 0.960 109.852 108.800 0.153 0.000 2.554 125 G HA2 0.579 4.538 3.960 -0.001 0.000 0.306 125 G HA3 0.579 4.538 3.960 -0.001 0.000 0.306 125 G C -1.518 173.231 174.900 -0.251 0.000 1.320 125 G CA 0.018 45.187 45.100 0.115 0.000 0.800 125 G HN 0.372 nan 8.290 nan 0.000 0.481 126 V N -2.998 116.814 119.914 -0.170 0.000 3.049 126 V HA 0.860 4.980 4.120 -0.001 0.000 0.309 126 V C -1.416 174.646 176.094 -0.053 0.000 1.148 126 V CA -1.307 60.908 62.300 -0.142 0.000 0.990 126 V CB 1.770 33.435 31.823 -0.263 0.000 1.039 126 V HN 0.641 nan 8.190 nan 0.000 0.430 127 F N 2.155 122.061 119.950 -0.074 0.000 2.408 127 F HA 0.844 5.371 4.527 -0.001 0.000 0.344 127 F C 0.744 176.515 175.800 -0.047 0.000 1.112 127 F CA -0.128 57.848 58.000 -0.041 0.000 1.096 127 F CB 1.816 40.798 39.000 -0.030 0.000 1.129 127 F HN 0.925 nan 8.300 nan 0.000 0.486 128 A N 4.022 126.885 122.820 0.071 0.000 2.285 128 A HA 0.761 5.080 4.320 -0.001 0.000 0.310 128 A C -1.295 176.333 177.584 0.073 0.000 1.266 128 A CA -0.587 51.472 52.037 0.038 0.000 0.832 128 A CB 0.651 19.601 19.000 -0.083 0.000 1.163 128 A HN 0.524 nan 8.150 nan 0.000 0.499 129 V N 2.928 122.904 119.914 0.102 0.000 2.604 129 V HA 0.666 4.786 4.120 -0.001 0.000 0.305 129 V C -0.791 175.389 176.094 0.142 0.000 1.043 129 V CA -0.351 62.000 62.300 0.085 0.000 0.888 129 V CB 1.954 33.748 31.823 -0.048 0.000 0.995 129 V HN 1.113 nan 8.190 nan 0.000 0.429 130 D N 1.695 122.192 120.400 0.163 0.000 2.736 130 D HA 0.360 4.999 4.640 -0.001 0.000 0.223 130 D C -0.976 175.438 176.300 0.191 0.000 1.231 130 D CA -0.718 53.399 54.000 0.195 0.000 0.818 130 D CB 1.386 42.317 40.800 0.219 0.000 1.587 130 D HN 0.213 nan 8.370 nan 0.000 0.463 131 N N 1.280 120.086 118.700 0.177 0.000 3.025 131 N HA 0.194 4.934 4.740 -0.001 0.000 0.315 131 N C 0.663 176.243 175.510 0.116 0.000 1.511 131 N CA -0.243 52.896 53.050 0.147 0.000 1.097 131 N CB 0.578 39.146 38.487 0.135 0.000 1.395 131 N HN 0.427 nan 8.380 nan 0.000 0.511 132 R N 0.106 120.677 120.500 0.117 0.000 2.279 132 R HA -0.161 4.178 4.340 -0.001 0.000 0.264 132 R C 0.260 176.605 176.300 0.075 0.000 1.138 132 R CA 1.591 57.748 56.100 0.096 0.000 0.981 132 R CB -0.207 30.144 30.300 0.085 0.000 0.909 132 R HN 0.114 nan 8.270 nan 0.000 0.462 133 S N -0.198 115.543 115.700 0.069 0.000 3.548 133 S HA 0.318 4.787 4.470 -0.001 0.000 0.195 133 S C -0.544 174.084 174.600 0.047 0.000 1.432 133 S CA -0.424 57.807 58.200 0.052 0.000 1.087 133 S CB 0.940 64.168 63.200 0.047 0.000 1.337 133 S HN 0.292 nan 8.310 nan 0.000 0.505 140 D N -0.416 119.995 120.400 0.019 0.000 2.219 140 D HA -0.113 4.526 4.640 -0.001 0.000 0.205 140 D C 1.362 177.671 176.300 0.015 0.000 0.970 140 D CA 2.182 56.188 54.000 0.010 0.000 0.851 140 D CB -0.139 40.662 40.800 0.003 0.000 0.943 140 D HN 0.742 nan 8.370 nan 0.000 0.488 141 T N -0.280 114.290 114.554 0.026 0.000 2.985 141 T HA -0.104 4.245 4.350 -0.001 0.000 0.266 141 T C 1.324 176.062 174.700 0.063 0.000 1.076 141 T CA 0.940 63.061 62.100 0.035 0.000 1.135 141 T CB 0.101 68.987 68.868 0.028 0.000 0.890 141 T HN -0.175 nan 8.240 nan 0.000 0.480 142 D N 0.910 121.359 120.400 0.081 0.000 2.117 142 D HA -0.025 4.614 4.640 -0.001 0.000 0.198 142 D C 2.309 178.617 176.300 0.014 0.000 0.982 142 D CA 0.899 54.969 54.000 0.117 0.000 0.828 142 D CB -0.541 40.351 40.800 0.152 0.000 0.967 142 D HN 0.320 nan 8.370 nan 0.000 0.464 143 V N 1.470 121.382 119.914 -0.003 0.000 2.287 143 V HA -0.236 3.883 4.120 -0.001 0.000 0.248 143 V C 1.793 177.868 176.094 -0.032 0.000 1.053 143 V CA 1.856 64.137 62.300 -0.032 0.000 1.027 143 V CB -0.411 31.399 31.823 -0.023 0.000 0.646 143 V HN 0.094 nan 8.190 nan 0.000 0.447 144 D N -0.523 119.872 120.400 -0.007 0.000 2.144 144 D HA -0.114 4.526 4.640 -0.001 0.000 0.200 144 D C 2.298 178.604 176.300 0.010 0.000 0.978 144 D CA 1.594 55.590 54.000 -0.006 0.000 0.833 144 D CB -0.324 40.476 40.800 -0.001 0.000 0.961 144 D HN 0.369 nan 8.370 nan 0.000 0.470 145 T N 0.658 115.240 114.554 0.047 0.000 2.777 145 T HA -0.028 4.322 4.350 -0.001 0.000 0.266 145 T C 2.173 176.966 174.700 0.155 0.000 1.040 145 T CA 0.467 62.640 62.100 0.122 0.000 1.141 145 T CB -0.107 68.874 68.868 0.188 0.000 0.868 145 T HN 0.121 nan 8.240 nan 0.000 0.444 146 I N 0.659 121.227 120.570 -0.003 0.000 2.226 146 I HA -0.172 3.997 4.170 -0.001 0.000 0.245 146 I C 2.600 178.618 176.117 -0.165 0.000 1.100 146 I CA 1.282 62.502 61.300 -0.132 0.000 1.374 146 I CB -0.272 37.585 38.000 -0.238 0.000 1.057 146 I HN 0.149 nan 8.210 nan 0.000 0.413 147 K N 0.603 120.936 120.400 -0.112 0.000 2.063 147 K HA -0.230 4.090 4.320 -0.001 0.000 0.208 147 K C 2.181 178.723 176.600 -0.096 0.000 1.048 147 K CA 1.511 57.730 56.287 -0.114 0.000 0.928 147 K CB -0.496 31.962 32.500 -0.069 0.000 0.713 147 K HN 0.262 nan 8.250 nan 0.000 0.442 148 L N 0.467 121.659 121.223 -0.050 0.000 1.978 148 L HA -0.262 4.078 4.340 -0.001 0.000 0.218 148 L C 2.201 178.992 176.870 -0.132 0.000 1.075 148 L CA 1.825 56.617 54.840 -0.080 0.000 0.767 148 L CB -0.382 41.634 42.059 -0.072 0.000 0.890 148 L HN 0.065 nan 8.230 nan 0.000 0.434 149 F N -0.304 119.552 119.950 -0.157 0.000 2.216 149 F HA -0.202 4.325 4.527 -0.001 0.000 0.300 149 F C 2.494 178.119 175.800 -0.292 0.000 1.085 149 F CA 1.130 59.023 58.000 -0.178 0.000 1.326 149 F CB -0.688 38.201 39.000 -0.186 0.000 1.027 149 F HN 0.229 nan 8.300 nan 0.000 0.497 150 A N -0.334 122.274 122.820 -0.354 0.000 1.969 150 A HA -0.163 4.157 4.320 -0.001 0.000 0.218 150 A C 1.907 179.478 177.584 -0.021 0.000 1.169 150 A CA 1.830 53.722 52.037 -0.241 0.000 0.635 150 A CB -0.647 18.190 19.000 -0.271 0.000 0.810 150 A HN 0.226 nan 8.150 nan 0.000 0.445 151 D N -0.335 120.031 120.400 -0.057 0.000 2.097 151 D HA -0.129 4.511 4.640 -0.001 0.000 0.195 151 D C 2.194 178.487 176.300 -0.012 0.000 0.989 151 D CA 1.258 55.240 54.000 -0.030 0.000 0.827 151 D CB -0.235 40.536 40.800 -0.049 0.000 0.966 151 D HN 0.324 nan 8.370 nan 0.000 0.456 152 Q N 0.451 120.231 119.800 -0.033 0.000 2.084 152 Q HA -0.062 4.278 4.340 -0.001 0.000 0.202 152 Q C 2.216 178.243 176.000 0.045 0.000 0.978 152 Q CA 1.213 57.003 55.803 -0.022 0.000 0.844 152 Q CB -0.680 28.006 28.738 -0.086 0.000 0.898 152 Q HN 0.263 nan 8.270 nan 0.000 0.426 153 A N 0.742 123.632 122.820 0.118 0.000 1.883 153 A HA -0.215 4.105 4.320 -0.001 0.000 0.217 153 A C 2.407 180.058 177.584 0.111 0.000 1.186 153 A CA 2.196 54.337 52.037 0.173 0.000 0.624 153 A CB -0.820 18.379 19.000 0.331 0.000 0.822 153 A HN 0.397 nan 8.150 nan 0.000 0.444 154 S N -0.653 115.103 115.700 0.093 0.000 2.356 154 S HA -0.128 4.341 4.470 -0.001 0.000 0.223 154 S C 2.231 176.855 174.600 0.041 0.000 1.032 154 S CA 1.962 60.201 58.200 0.065 0.000 1.005 154 S CB -0.448 62.782 63.200 0.050 0.000 0.867 154 S HN 0.540 nan 8.310 nan 0.000 0.449 155 S N 1.338 117.055 115.700 0.028 0.000 2.368 155 S HA 0.087 4.556 4.470 -0.001 0.000 0.224 155 S C 2.230 176.842 174.600 0.019 0.000 1.029 155 S CA 1.007 59.216 58.200 0.016 0.000 0.988 155 S CB -0.674 62.529 63.200 0.004 0.000 0.838 155 S HN 0.722 nan 8.310 nan 0.000 0.462 156 A N 1.295 124.130 122.820 0.026 0.000 1.972 156 A HA -0.021 4.298 4.320 -0.001 0.000 0.219 156 A C 2.022 179.623 177.584 0.028 0.000 1.169 156 A CA 1.042 53.094 52.037 0.025 0.000 0.635 156 A CB -0.635 18.384 19.000 0.031 0.000 0.810 156 A HN 0.492 nan 8.150 nan 0.000 0.446 157 I N -0.765 119.827 120.570 0.037 0.000 2.202 157 I HA -0.199 3.971 4.170 -0.001 0.000 0.242 157 I C 2.373 178.506 176.117 0.026 0.000 1.091 157 I CA 0.992 62.312 61.300 0.034 0.000 1.368 157 I CB -0.381 37.645 38.000 0.044 0.000 1.058 157 I HN 0.150 nan 8.210 nan 0.000 0.410 158 V N 1.162 121.090 119.914 0.024 0.000 2.231 158 V HA -0.351 3.769 4.120 -0.001 0.000 0.248 158 V C 2.689 178.791 176.094 0.014 0.000 1.054 158 V CA 2.426 64.737 62.300 0.018 0.000 1.015 158 V CB -0.795 31.038 31.823 0.016 0.000 0.638 158 V HN 0.459 nan 8.190 nan 0.000 0.444 159 R N -0.170 120.337 120.500 0.012 0.000 2.091 159 R HA -0.180 4.160 4.340 -0.001 0.000 0.238 159 R C 2.218 178.523 176.300 0.008 0.000 1.136 159 R CA 2.158 58.263 56.100 0.008 0.000 0.959 159 R CB -0.406 29.898 30.300 0.006 0.000 0.856 159 R HN 0.492 nan 8.270 nan 0.000 0.437 160 I N 1.288 121.864 120.570 0.010 0.000 2.202 160 I HA -0.266 3.903 4.170 -0.001 0.000 0.242 160 I C 1.863 177.985 176.117 0.008 0.000 1.091 160 I CA 1.108 62.414 61.300 0.009 0.000 1.368 160 I CB -0.375 37.632 38.000 0.011 0.000 1.058 160 I HN 0.251 nan 8.210 nan 0.000 0.410 161 N N 0.743 119.449 118.700 0.011 0.000 2.069 161 N HA -0.213 4.527 4.740 -0.001 0.000 0.191 161 N C 1.819 177.334 175.510 0.008 0.000 1.031 161 N CA 1.253 54.309 53.050 0.010 0.000 0.852 161 N CB -0.618 37.876 38.487 0.013 0.000 1.018 161 N HN 0.189 nan 8.380 nan 0.000 0.423 162 L N 0.459 121.686 121.223 0.007 0.000 2.043 162 L HA -0.067 4.273 4.340 -0.001 0.000 0.212 162 L C 0.919 177.792 176.870 0.004 0.000 1.075 162 L CA 1.240 56.083 54.840 0.006 0.000 0.752 162 L CB -0.502 41.560 42.059 0.005 0.000 0.891 162 L HN 0.142 nan 8.230 nan 0.000 0.432 163 L N 0.000 121.225 121.223 0.004 0.000 2.949 163 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 163 L CA 0.000 54.842 54.840 0.003 0.000 0.813 163 L CB 0.000 42.060 42.059 0.002 0.000 0.961 163 L HN 0.000 nan 8.230 nan 0.000 0.502