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 3ovk_1_C DATA FIRST_RESID 2 DATA SEQUENCE SGFLEQRLGH CLRQXAEKGL EALLVTHLTN SYYLTGFSGT AATVLITAKR DATA SEQUENCE RVLITDSRYT LLAKASVEGF DIIESRTPLK VVAELLEADQ IDCLGFEDQV DATA SEQUENCE SFSFYQAXQA ELSGITLLAQ SGFVEHLR 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 0.000 174.580 174.600 -0.033 0.000 1.055 2 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 2 S CB 0.000 63.212 63.200 0.020 0.000 0.593 3 G N 0.548 109.315 108.800 -0.056 0.000 2.380 3 G HA2 0.413 4.385 3.960 0.019 0.000 0.242 3 G HA3 0.413 4.385 3.960 0.019 0.000 0.242 3 G C 0.401 175.326 174.900 0.042 0.000 1.298 3 G CA -0.467 44.572 45.100 -0.101 0.000 0.878 3 G HN 0.530 nan 8.290 nan 0.000 0.542 4 F N 1.725 121.655 119.950 -0.033 0.000 2.120 4 F HA -0.107 4.432 4.527 0.019 0.000 0.300 4 F C 2.365 178.111 175.800 -0.090 0.000 1.095 4 F CA 0.687 58.656 58.000 -0.051 0.000 1.249 4 F CB -0.886 38.084 39.000 -0.050 0.000 0.995 4 F HN 0.391 nan 8.300 nan 0.000 0.480 5 L N 0.231 121.509 121.223 0.092 0.000 2.023 5 L HA -0.106 4.246 4.340 0.019 0.000 0.205 5 L C 2.267 179.139 176.870 0.003 0.000 1.073 5 L CA 1.712 56.542 54.840 -0.017 0.000 0.745 5 L CB -1.018 41.026 42.059 -0.026 0.000 0.900 5 L HN 0.094 nan 8.230 nan 0.000 0.435 6 E N -0.822 119.395 120.200 0.028 0.000 2.085 6 E HA -0.311 4.050 4.350 0.019 0.000 0.194 6 E C 2.116 178.743 176.600 0.046 0.000 0.994 6 E CA 1.478 57.898 56.400 0.034 0.000 0.801 6 E CB -0.141 29.570 29.700 0.018 0.000 0.743 6 E HN 0.596 nan 8.360 nan 0.000 0.453 7 Q N 0.505 120.340 119.800 0.058 0.000 2.096 7 Q HA -0.196 4.155 4.340 0.019 0.000 0.204 7 Q C 2.203 178.261 176.000 0.098 0.000 0.982 7 Q CA 1.284 57.133 55.803 0.076 0.000 0.850 7 Q CB 0.025 28.821 28.738 0.097 0.000 0.901 7 Q HN 0.191 nan 8.270 nan 0.000 0.422 8 R N -0.144 120.386 120.500 0.050 0.000 2.081 8 R HA -0.174 4.177 4.340 0.019 0.000 0.235 8 R C 2.361 178.737 176.300 0.125 0.000 1.131 8 R CA 1.251 57.374 56.100 0.039 0.000 0.960 8 R CB -0.351 29.760 30.300 -0.315 0.000 0.856 8 R HN 0.227 nan 8.270 nan 0.000 0.436 9 L N 0.305 121.585 121.223 0.094 0.000 2.072 9 L HA 0.044 4.395 4.340 0.019 0.000 0.205 9 L C 2.141 179.081 176.870 0.117 0.000 1.079 9 L CA 2.023 56.937 54.840 0.123 0.000 0.752 9 L CB -0.896 41.225 42.059 0.103 0.000 0.906 9 L HN 0.146 nan 8.230 nan 0.000 0.436 10 G N -1.478 107.385 108.800 0.104 0.000 2.469 10 G HA2 -0.366 3.606 3.960 0.019 0.000 0.219 10 G HA3 -0.366 3.606 3.960 0.019 0.000 0.219 10 G C 1.662 176.665 174.900 0.172 0.000 1.150 10 G CA 1.136 46.300 45.100 0.106 0.000 0.763 10 G HN 0.670 nan 8.290 nan 0.000 0.561 11 H N -0.790 118.328 119.070 0.079 0.000 2.321 11 H HA -0.148 4.419 4.556 0.020 0.000 0.300 11 H C 2.705 178.107 175.328 0.124 0.000 1.087 11 H CA 1.235 57.336 56.048 0.089 0.000 1.319 11 H CB -0.150 29.667 29.762 0.092 0.000 1.379 11 H HN 0.354 nan 8.280 nan 0.000 0.501 12 C N 0.888 120.262 119.300 0.124 0.000 2.376 12 C HA -0.214 4.257 4.460 0.019 0.000 0.275 12 C C 2.880 177.984 174.990 0.190 0.000 1.200 12 C CA 1.537 60.654 59.018 0.164 0.000 1.756 12 C CB -1.337 26.540 27.740 0.228 0.000 2.050 12 C HN 0.572 nan 8.230 nan 0.000 0.460 13 L N 0.120 121.430 121.223 0.145 0.000 2.046 13 L HA -0.133 4.218 4.340 0.019 0.000 0.208 13 L C 3.033 179.973 176.870 0.116 0.000 1.077 13 L CA 1.760 56.667 54.840 0.111 0.000 0.747 13 L CB -0.722 41.379 42.059 0.070 0.000 0.896 13 L HN 0.352 nan 8.230 nan 0.000 0.432 14 R N -0.444 120.132 120.500 0.127 0.000 2.091 14 R HA -0.143 4.209 4.340 0.019 0.000 0.238 14 R C 1.340 177.715 176.300 0.126 0.000 1.136 14 R CA 0.737 56.912 56.100 0.125 0.000 0.959 14 R CB -0.276 30.117 30.300 0.154 0.000 0.856 14 R HN 0.261 nan 8.270 nan 0.000 0.437 18 E N 1.308 121.556 120.200 0.079 0.000 2.077 18 E HA -0.127 4.234 4.350 0.019 0.000 0.193 18 E C 1.737 178.377 176.600 0.067 0.000 0.989 18 E CA 1.838 58.277 56.400 0.066 0.000 0.800 18 E CB -0.100 29.638 29.700 0.063 0.000 0.746 18 E HN 0.401 nan 8.360 nan 0.000 0.452 19 K N -0.717 119.738 120.400 0.092 0.000 2.366 19 K HA -0.005 4.327 4.320 0.019 0.000 0.198 19 K C 0.831 177.473 176.600 0.070 0.000 1.044 19 K CA 0.876 57.220 56.287 0.094 0.000 0.973 19 K CB -0.061 32.534 32.500 0.158 0.000 0.767 19 K HN 0.339 nan 8.250 nan 0.000 0.475 20 G N 1.620 110.457 108.800 0.061 0.000 2.143 20 G HA2 -0.254 3.717 3.960 0.019 0.000 0.248 20 G HA3 -0.254 3.717 3.960 0.019 0.000 0.248 20 G C -0.158 174.765 174.900 0.037 0.000 0.991 20 G CA 0.321 45.447 45.100 0.044 0.000 0.689 20 G HN 0.279 nan 8.290 nan 0.000 0.522 21 L N 0.975 122.223 121.223 0.042 0.000 2.385 21 L HA 0.510 4.861 4.340 0.019 0.000 0.281 21 L C 1.362 178.232 176.870 -0.001 0.000 1.106 21 L CA 0.312 55.158 54.840 0.011 0.000 0.856 21 L CB 0.360 42.407 42.059 -0.022 0.000 1.186 21 L HN 0.325 nan 8.230 nan 0.000 0.453 22 E N 3.777 123.978 120.200 0.001 0.000 2.285 22 E HA 0.182 4.544 4.350 0.019 0.000 0.194 22 E C 0.067 176.662 176.600 -0.009 0.000 0.997 22 E CA 0.678 57.079 56.400 0.001 0.000 0.845 22 E CB 0.184 29.887 29.700 0.005 0.000 0.782 22 E HN 0.698 nan 8.360 nan 0.000 0.491 23 A N 0.837 123.645 122.820 -0.020 0.000 2.574 23 A HA 0.589 4.920 4.320 0.019 0.000 0.297 23 A C -1.947 175.610 177.584 -0.044 0.000 1.062 23 A CA -0.697 51.329 52.037 -0.019 0.000 0.686 23 A CB 1.527 20.528 19.000 0.002 0.000 1.285 23 A HN 0.060 nan 8.150 nan 0.000 0.403 24 L N 1.780 122.977 121.223 -0.045 0.000 2.439 24 L HA 0.734 5.086 4.340 0.019 0.000 0.270 24 L C -1.717 175.158 176.870 0.008 0.000 0.972 24 L CA -0.493 54.295 54.840 -0.085 0.000 0.836 24 L CB 1.703 43.631 42.059 -0.218 0.000 1.255 24 L HN 0.749 nan 8.230 nan 0.000 0.404 25 L N 6.158 127.421 121.223 0.066 0.000 2.264 25 L HA 0.698 5.050 4.340 0.019 0.000 0.289 25 L C -1.069 175.871 176.870 0.116 0.000 1.044 25 L CA -0.044 54.865 54.840 0.115 0.000 0.807 25 L CB 1.465 43.631 42.059 0.178 0.000 1.192 25 L HN 0.439 nan 8.230 nan 0.000 0.425 26 V N 4.728 124.699 119.914 0.095 0.000 2.378 26 V HA 0.425 4.557 4.120 0.019 0.000 0.288 26 V C 0.650 176.765 176.094 0.036 0.000 1.016 26 V CA 0.207 62.557 62.300 0.083 0.000 0.840 26 V CB 1.222 33.104 31.823 0.099 0.000 0.994 26 V HN 0.944 nan 8.190 nan 0.000 0.431 27 T N -0.163 114.374 114.554 -0.027 0.000 2.964 27 T HA 0.206 4.567 4.350 0.019 0.000 0.249 27 T C 0.493 175.050 174.700 -0.239 0.000 1.000 27 T CA 0.096 62.080 62.100 -0.194 0.000 0.992 27 T CB -0.060 68.532 68.868 -0.460 0.000 1.087 27 T HN 0.565 nan 8.240 nan 0.000 0.489 28 H N 0.961 119.998 119.070 -0.056 0.000 2.722 28 H HA 0.421 4.988 4.556 0.018 0.000 0.328 28 H C 1.241 176.559 175.328 -0.017 0.000 1.067 28 H CA -0.397 55.622 56.048 -0.048 0.000 1.447 28 H CB 1.316 31.054 29.762 -0.040 0.000 1.469 28 H HN -0.006 nan 8.280 nan 0.000 0.544 29 L N 2.289 123.559 121.223 0.077 0.000 2.051 29 L HA -0.287 4.064 4.340 0.019 0.000 0.214 29 L C 2.350 179.275 176.870 0.092 0.000 1.076 29 L CA 2.138 57.001 54.840 0.038 0.000 0.758 29 L CB -0.363 41.685 42.059 -0.019 0.000 0.890 29 L HN 0.874 nan 8.230 nan 0.000 0.433 30 T N -3.875 110.740 114.554 0.103 0.000 2.904 30 T HA -0.105 4.257 4.350 0.019 0.000 0.267 30 T C 1.714 176.537 174.700 0.205 0.000 1.059 30 T CA 1.160 63.346 62.100 0.144 0.000 1.137 30 T CB -0.426 68.487 68.868 0.075 0.000 0.879 30 T HN 0.315 nan 8.240 nan 0.000 0.467 31 N N 2.245 121.034 118.700 0.148 0.000 2.135 31 N HA -0.055 4.696 4.740 0.019 0.000 0.186 31 N C 2.369 177.996 175.510 0.195 0.000 1.027 31 N CA 1.788 54.932 53.050 0.156 0.000 0.849 31 N CB -0.645 37.907 38.487 0.109 0.000 1.002 31 N HN 0.724 nan 8.380 nan 0.000 0.425 32 S N 0.017 115.805 115.700 0.147 0.000 2.383 32 S HA -0.136 4.346 4.470 0.019 0.000 0.227 32 S C 2.063 176.730 174.600 0.110 0.000 1.026 32 S CA 0.462 58.721 58.200 0.100 0.000 0.981 32 S CB -0.801 62.434 63.200 0.058 0.000 0.818 32 S HN 0.406 nan 8.310 nan 0.000 0.472 33 Y N 1.566 121.889 120.300 0.038 0.000 2.181 33 Y HA -0.167 4.394 4.550 0.019 0.000 0.288 33 Y C 2.275 178.218 175.900 0.072 0.000 1.146 33 Y CA 1.347 59.463 58.100 0.027 0.000 1.164 33 Y CB -1.030 37.433 38.460 0.004 0.000 0.982 33 Y HN 0.297 nan 8.280 nan 0.000 0.515 34 Y N 0.253 120.510 120.300 -0.071 0.000 2.139 34 Y HA -0.299 4.263 4.550 0.020 0.000 0.282 34 Y C 1.978 177.814 175.900 -0.107 0.000 1.179 34 Y CA 2.301 60.332 58.100 -0.115 0.000 1.161 34 Y CB -0.445 38.021 38.460 0.010 0.000 0.970 34 Y HN 0.211 nan 8.280 nan 0.000 0.511 35 L N -1.381 119.838 121.223 -0.007 0.000 2.354 35 L HA -0.016 4.336 4.340 0.019 0.000 0.212 35 L C 2.171 179.012 176.870 -0.048 0.000 1.091 35 L CA 1.385 56.231 54.840 0.010 0.000 0.828 35 L CB -0.313 41.856 42.059 0.183 0.000 0.973 35 L HN 0.351 nan 8.230 nan 0.000 0.461 36 T N -5.508 108.924 114.554 -0.203 0.000 2.978 36 T HA 0.222 4.584 4.350 0.019 0.000 0.248 36 T C 1.474 176.071 174.700 -0.172 0.000 1.018 36 T CA 0.602 62.492 62.100 -0.349 0.000 1.026 36 T CB 0.862 69.367 68.868 -0.605 0.000 1.032 36 T HN 0.286 nan 8.240 nan 0.000 0.485 37 G N 1.376 110.038 108.800 -0.229 0.000 2.148 37 G HA2 -0.224 3.748 3.960 0.019 0.000 0.254 37 G HA3 -0.224 3.748 3.960 0.019 0.000 0.254 37 G C -0.200 174.801 174.900 0.168 0.000 0.981 37 G CA 0.168 45.140 45.100 -0.213 0.000 0.670 37 G HN 0.690 nan 8.290 nan 0.000 0.528 38 F N 1.917 121.895 119.950 0.046 0.000 2.408 38 F HA 0.652 5.190 4.527 0.019 0.000 0.344 38 F C 1.299 177.187 175.800 0.146 0.000 1.112 38 F CA -0.131 57.905 58.000 0.060 0.000 1.096 38 F CB 1.584 40.533 39.000 -0.085 0.000 1.129 38 F HN -0.026 nan 8.300 nan 0.000 0.486 39 S N 3.321 118.602 115.700 -0.698 0.000 2.356 39 S HA 0.117 4.598 4.470 0.019 0.000 0.219 39 S C 1.206 175.271 174.600 -0.892 0.000 1.036 39 S CA 0.362 58.163 58.200 -0.665 0.000 0.965 39 S CB -1.029 61.880 63.200 -0.484 0.000 0.864 39 S HN 0.997 nan 8.310 nan 0.000 0.471 40 G N 2.580 110.471 108.800 -1.515 0.000 2.572 40 G HA2 -0.071 3.901 3.960 0.019 0.000 0.254 40 G HA3 -0.071 3.901 3.960 0.019 0.000 0.254 40 G C 0.976 175.377 174.900 -0.831 0.000 0.688 40 G CA 0.726 44.949 45.100 -1.462 0.000 1.025 40 G HN 0.514 nan 8.290 nan 0.000 0.313 41 T N -0.489 113.751 114.554 -0.524 0.000 2.962 41 T HA 0.234 4.596 4.350 0.019 0.000 0.270 41 T C 1.177 175.808 174.700 -0.115 0.000 1.088 41 T CA 1.314 63.299 62.100 -0.192 0.000 1.127 41 T CB 0.128 68.979 68.868 -0.027 0.000 0.883 41 T HN 1.369 nan 8.240 nan 0.000 0.493 42 A N 0.795 123.545 122.820 -0.116 0.000 2.277 42 A HA 0.824 5.155 4.320 0.019 0.000 0.318 42 A C -0.065 177.542 177.584 0.039 0.000 1.339 42 A CA -0.435 51.616 52.037 0.024 0.000 0.875 42 A CB 0.420 19.523 19.000 0.172 0.000 1.158 42 A HN 0.933 nan 8.150 nan 0.000 0.514 43 A N 2.497 125.333 122.820 0.027 0.000 2.456 43 A HA 0.692 5.024 4.320 0.019 0.000 0.288 43 A C -0.405 177.190 177.584 0.017 0.000 1.042 43 A CA -0.355 51.717 52.037 0.057 0.000 0.738 43 A CB 0.925 20.012 19.000 0.145 0.000 1.266 43 A HN 0.644 nan 8.150 nan 0.000 0.407 44 T N 2.145 116.715 114.554 0.027 0.000 2.756 44 T HA 0.520 4.882 4.350 0.019 0.000 0.290 44 T C -0.350 174.378 174.700 0.046 0.000 0.985 44 T CA -0.314 61.809 62.100 0.038 0.000 0.955 44 T CB 1.113 70.025 68.868 0.074 0.000 0.930 44 T HN 0.490 nan 8.240 nan 0.000 0.451 45 V N 4.704 124.651 119.914 0.055 0.000 2.435 45 V HA 0.521 4.652 4.120 0.019 0.000 0.290 45 V C -0.408 175.757 176.094 0.118 0.000 1.030 45 V CA -0.843 61.511 62.300 0.090 0.000 0.881 45 V CB 1.575 33.444 31.823 0.077 0.000 0.983 45 V HN 0.678 nan 8.190 nan 0.000 0.445 46 L N 6.944 128.249 121.223 0.137 0.000 2.325 46 L HA 0.643 4.994 4.340 0.019 0.000 0.281 46 L C -0.735 176.206 176.870 0.118 0.000 1.004 46 L CA 0.102 55.005 54.840 0.105 0.000 0.823 46 L CB 1.238 43.340 42.059 0.072 0.000 1.236 46 L HN 0.438 nan 8.230 nan 0.000 0.415 47 I N 4.451 125.074 120.570 0.087 0.000 2.406 47 I HA 0.471 4.652 4.170 0.019 0.000 0.290 47 I C 0.209 176.334 176.117 0.014 0.000 0.999 47 I CA -0.286 61.048 61.300 0.056 0.000 1.124 47 I CB 1.762 39.810 38.000 0.079 0.000 1.289 47 I HN 0.724 nan 8.210 nan 0.000 0.441 48 T N 1.448 116.000 114.554 -0.005 0.000 2.883 48 T HA 0.608 4.969 4.350 0.019 0.000 0.284 48 T C 1.153 175.844 174.700 -0.015 0.000 1.041 48 T CA -0.119 61.976 62.100 -0.009 0.000 1.007 48 T CB 1.956 70.819 68.868 -0.008 0.000 1.220 48 T HN 0.528 nan 8.240 nan 0.000 0.552 49 A N 0.508 123.324 122.820 -0.007 0.000 1.986 49 A HA -0.070 4.262 4.320 0.019 0.000 0.220 49 A C 2.065 179.635 177.584 -0.023 0.000 1.171 49 A CA 1.753 53.785 52.037 -0.008 0.000 0.640 49 A CB -0.798 18.202 19.000 0.000 0.000 0.811 49 A HN 0.662 nan 8.150 nan 0.000 0.451 50 K N -1.333 119.051 120.400 -0.026 0.000 2.365 50 K HA 0.223 4.555 4.320 0.019 0.000 0.195 50 K C 0.483 177.053 176.600 -0.050 0.000 1.079 50 K CA 0.420 56.687 56.287 -0.033 0.000 0.979 50 K CB 0.417 32.904 32.500 -0.022 0.000 0.929 50 K HN 0.398 nan 8.250 nan 0.000 0.523 51 R N 0.415 120.884 120.500 -0.051 0.000 2.740 51 R HA 0.471 4.823 4.340 0.019 0.000 0.282 51 R C -0.691 175.551 176.300 -0.097 0.000 0.969 51 R CA -0.715 55.348 56.100 -0.062 0.000 0.918 51 R CB 2.122 32.405 30.300 -0.028 0.000 1.175 51 R HN -0.145 nan 8.270 nan 0.000 0.464 52 R N 1.343 121.747 120.500 -0.161 0.000 2.507 52 R HA 0.392 4.744 4.340 0.019 0.000 0.298 52 R C -1.196 175.065 176.300 -0.065 0.000 1.087 52 R CA -0.504 55.419 56.100 -0.294 0.000 0.917 52 R CB 2.129 31.927 30.300 -0.836 0.000 1.173 52 R HN 0.230 nan 8.270 nan 0.000 0.472 53 V N 4.333 124.368 119.914 0.202 0.000 2.540 53 V HA 0.414 4.546 4.120 0.019 0.000 0.302 53 V C -0.825 175.445 176.094 0.293 0.000 1.035 53 V CA -0.868 61.564 62.300 0.219 0.000 0.873 53 V CB 2.266 34.148 31.823 0.099 0.000 0.992 53 V HN 0.494 nan 8.190 nan 0.000 0.428 54 L N 6.879 128.215 121.223 0.189 0.000 2.316 54 L HA 0.638 4.990 4.340 0.019 0.000 0.280 54 L C -0.844 176.015 176.870 -0.019 0.000 1.006 54 L CA -0.108 54.740 54.840 0.014 0.000 0.836 54 L CB 1.243 43.201 42.059 -0.168 0.000 1.221 54 L HN 0.584 nan 8.230 nan 0.000 0.418 55 I N 4.481 125.050 120.570 -0.002 0.000 2.336 55 I HA 0.432 4.613 4.170 0.019 0.000 0.292 55 I C 0.364 176.487 176.117 0.010 0.000 0.991 55 I CA -0.028 61.278 61.300 0.010 0.000 1.227 55 I CB 1.959 39.979 38.000 0.034 0.000 1.366 55 I HN 0.583 nan 8.210 nan 0.000 0.466 56 T N 3.182 117.748 114.554 0.019 0.000 2.812 56 T HA 0.399 4.761 4.350 0.019 0.000 0.294 56 T C -1.242 173.522 174.700 0.106 0.000 1.159 56 T CA -0.663 61.482 62.100 0.075 0.000 1.008 56 T CB 1.529 70.433 68.868 0.059 0.000 1.289 56 T HN 0.705 nan 8.240 nan 0.000 0.514 57 D N 0.280 120.784 120.400 0.175 0.000 2.506 57 D HA 0.454 5.105 4.640 0.019 0.000 0.272 57 D C 1.508 177.875 176.300 0.112 0.000 1.214 57 D CA -0.298 53.778 54.000 0.126 0.000 1.067 57 D CB -0.044 40.827 40.800 0.118 0.000 1.117 57 D HN 0.317 nan 8.370 nan 0.000 0.578 58 S N -1.000 114.731 115.700 0.053 0.000 2.393 58 S HA -0.306 4.176 4.470 0.019 0.000 0.235 58 S C 1.834 176.422 174.600 -0.021 0.000 1.061 58 S CA 1.832 60.041 58.200 0.015 0.000 1.129 58 S CB -0.426 62.771 63.200 -0.005 0.000 1.011 58 S HN 0.465 nan 8.310 nan 0.000 0.436 59 R N -1.360 119.075 120.500 -0.109 0.000 2.185 59 R HA -0.144 4.207 4.340 0.019 0.000 0.247 59 R C 1.181 177.295 176.300 -0.310 0.000 1.159 59 R CA 1.811 57.718 56.100 -0.322 0.000 0.988 59 R CB -0.196 29.706 30.300 -0.664 0.000 0.871 59 R HN 0.541 nan 8.270 nan 0.000 0.458 60 Y N -2.489 117.867 120.300 0.094 0.000 2.499 60 Y HA 0.182 4.744 4.550 0.019 0.000 0.253 60 Y C 1.897 177.844 175.900 0.077 0.000 1.105 60 Y CA -0.150 58.047 58.100 0.160 0.000 1.240 60 Y CB 0.301 38.956 38.460 0.324 0.000 1.289 60 Y HN -0.097 nan 8.280 nan 0.000 0.534 61 T N 1.101 115.746 114.554 0.150 0.000 2.652 61 T HA -0.210 4.152 4.350 0.019 0.000 0.267 61 T C 2.061 176.783 174.700 0.036 0.000 1.039 61 T CA 1.738 63.870 62.100 0.053 0.000 1.153 61 T CB -0.512 68.377 68.868 0.034 0.000 0.863 61 T HN 0.225 nan 8.240 nan 0.000 0.428 62 L N 0.290 121.543 121.223 0.051 0.000 1.990 62 L HA -0.146 4.205 4.340 0.019 0.000 0.213 62 L C 2.544 179.456 176.870 0.069 0.000 1.072 62 L CA 1.153 56.021 54.840 0.047 0.000 0.755 62 L CB -0.726 41.358 42.059 0.041 0.000 0.889 62 L HN 0.224 nan 8.230 nan 0.000 0.432 63 L N 0.205 121.506 121.223 0.129 0.000 1.990 63 L HA -0.237 4.115 4.340 0.019 0.000 0.213 63 L C 2.660 179.616 176.870 0.145 0.000 1.072 63 L CA 2.236 57.191 54.840 0.191 0.000 0.755 63 L CB -0.848 41.419 42.059 0.347 0.000 0.889 63 L HN 0.189 nan 8.230 nan 0.000 0.432 64 A N -0.551 122.282 122.820 0.021 0.000 1.873 64 A HA -0.298 4.034 4.320 0.019 0.000 0.218 64 A C 2.350 179.870 177.584 -0.107 0.000 1.193 64 A CA 2.408 54.283 52.037 -0.271 0.000 0.629 64 A CB -0.698 17.966 19.000 -0.561 0.000 0.826 64 A HN 0.573 nan 8.150 nan 0.000 0.447 65 K N -0.642 119.727 120.400 -0.053 0.000 2.147 65 K HA -0.019 4.312 4.320 0.019 0.000 0.205 65 K C 1.743 178.347 176.600 0.007 0.000 1.049 65 K CA 1.060 57.335 56.287 -0.020 0.000 0.936 65 K CB -0.235 32.261 32.500 -0.007 0.000 0.722 65 K HN 0.448 nan 8.250 nan 0.000 0.446 66 A N 0.473 123.308 122.820 0.026 0.000 2.307 66 A HA 0.042 4.374 4.320 0.019 0.000 0.218 66 A C 1.485 179.100 177.584 0.052 0.000 1.228 66 A CA 0.672 52.732 52.037 0.039 0.000 0.857 66 A CB -0.033 18.994 19.000 0.046 0.000 0.897 66 A HN 0.307 nan 8.150 nan 0.000 0.495 67 S N -2.519 113.214 115.700 0.055 0.000 2.917 67 S HA 0.154 4.636 4.470 0.019 0.000 0.269 67 S C -0.021 174.619 174.600 0.067 0.000 1.072 67 S CA 0.267 58.513 58.200 0.077 0.000 0.967 67 S CB -0.090 63.190 63.200 0.133 0.000 0.906 67 S HN 0.108 nan 8.310 nan 0.000 0.463 68 V N 3.781 123.716 119.914 0.036 0.000 2.368 68 V HA 0.402 4.533 4.120 0.019 0.000 0.266 68 V C -0.260 175.881 176.094 0.078 0.000 1.045 68 V CA -0.255 62.065 62.300 0.033 0.000 0.899 68 V CB 0.569 32.345 31.823 -0.077 0.000 1.006 68 V HN 0.397 nan 8.190 nan 0.000 0.470 69 E N 3.115 123.378 120.200 0.104 0.000 2.277 69 E HA 0.545 4.906 4.350 0.019 0.000 0.274 69 E C 1.112 177.808 176.600 0.160 0.000 1.022 69 E CA 0.053 56.513 56.400 0.099 0.000 0.853 69 E CB 1.455 31.191 29.700 0.060 0.000 1.086 69 E HN 0.887 nan 8.360 nan 0.000 0.397 70 G N 1.843 110.695 108.800 0.087 0.000 2.155 70 G HA2 -0.297 3.675 3.960 0.019 0.000 0.257 70 G HA3 -0.297 3.675 3.960 0.019 0.000 0.257 70 G C -0.319 174.504 174.900 -0.128 0.000 0.983 70 G CA 0.053 45.151 45.100 -0.004 0.000 0.676 70 G HN 0.390 nan 8.290 nan 0.000 0.528 71 F N 0.619 120.555 119.950 -0.024 0.000 2.540 71 F HA 0.429 4.967 4.527 0.019 0.000 0.317 71 F C 0.046 175.825 175.800 -0.036 0.000 1.104 71 F CA -1.082 56.900 58.000 -0.028 0.000 0.913 71 F CB 1.647 40.624 39.000 -0.038 0.000 1.170 71 F HN -0.129 nan 8.300 nan 0.000 0.450 72 D N 3.788 124.250 120.400 0.103 0.000 2.390 72 D HA 0.203 4.855 4.640 0.019 0.000 0.249 72 D C -0.121 176.225 176.300 0.076 0.000 1.144 72 D CA 0.234 54.271 54.000 0.061 0.000 0.880 72 D CB 1.202 42.017 40.800 0.025 0.000 1.182 72 D HN 0.088 nan 8.370 nan 0.000 0.451 73 I N 3.369 123.958 120.570 0.031 0.000 2.353 73 I HA 0.358 4.540 4.170 0.019 0.000 0.293 73 I C 0.491 176.606 176.117 -0.004 0.000 0.992 73 I CA -0.539 60.756 61.300 -0.007 0.000 1.268 73 I CB 0.857 38.830 38.000 -0.046 0.000 1.387 73 I HN 0.178 nan 8.210 nan 0.000 0.478 74 I N 4.836 125.402 120.570 -0.006 0.000 2.468 74 I HA 0.240 4.421 4.170 0.019 0.000 0.285 74 I C 0.189 176.308 176.117 0.004 0.000 1.039 74 I CA -0.623 60.679 61.300 0.004 0.000 1.074 74 I CB 2.146 40.154 38.000 0.013 0.000 1.228 74 I HN 0.569 nan 8.210 nan 0.000 0.436 75 E N 5.297 125.502 120.200 0.008 0.000 2.259 75 E HA 0.433 4.794 4.350 0.019 0.000 0.281 75 E C -0.805 175.806 176.600 0.020 0.000 1.037 75 E CA 0.038 56.449 56.400 0.018 0.000 0.854 75 E CB 0.998 30.709 29.700 0.018 0.000 1.051 75 E HN 0.559 nan 8.360 nan 0.000 0.409 76 S N 3.265 118.981 115.700 0.028 0.000 2.556 76 S HA 0.232 4.713 4.470 0.019 0.000 0.280 76 S C -0.299 174.320 174.600 0.032 0.000 1.141 76 S CA -0.877 57.337 58.200 0.024 0.000 0.883 76 S CB 0.853 64.064 63.200 0.019 0.000 1.103 76 S HN 0.661 nan 8.310 nan 0.000 0.453 77 R N 1.369 121.884 120.500 0.025 0.000 2.427 77 R HA 0.214 4.565 4.340 0.019 0.000 0.262 77 R C -0.105 176.209 176.300 0.023 0.000 0.943 77 R CA 0.073 56.191 56.100 0.030 0.000 1.081 77 R CB -0.321 29.994 30.300 0.024 0.000 1.166 77 R HN 0.564 nan 8.270 nan 0.000 0.534 78 T N -1.506 113.057 114.554 0.016 0.000 3.418 78 T HA 0.278 4.640 4.350 0.019 0.000 0.315 78 T C -2.163 172.540 174.700 0.004 0.000 1.447 78 T CA -1.515 60.587 62.100 0.003 0.000 1.641 78 T CB 1.666 70.526 68.868 -0.013 0.000 0.904 78 T HN -0.143 nan 8.240 nan 0.000 0.640 79 P HA 0.031 nan 4.420 nan 0.000 0.221 79 P C 1.508 178.817 177.300 0.015 0.000 1.150 79 P CA 0.389 63.509 63.100 0.034 0.000 0.800 79 P CB 0.250 31.991 31.700 0.069 0.000 0.787 80 L N -0.630 120.583 121.223 -0.017 0.000 2.217 80 L HA -0.064 4.288 4.340 0.019 0.000 0.211 80 L C 2.630 179.455 176.870 -0.074 0.000 1.107 80 L CA 1.270 56.065 54.840 -0.075 0.000 0.783 80 L CB -0.623 41.326 42.059 -0.184 0.000 0.919 80 L HN -0.045 nan 8.230 nan 0.000 0.442 81 K N -0.372 119.995 120.400 -0.056 0.000 2.103 81 K HA -0.089 4.242 4.320 0.019 0.000 0.204 81 K C 2.055 178.636 176.600 -0.031 0.000 1.052 81 K CA 0.873 57.131 56.287 -0.048 0.000 0.945 81 K CB 0.048 32.525 32.500 -0.040 0.000 0.722 81 K HN 0.093 nan 8.250 nan 0.000 0.443 82 V N 0.918 120.821 119.914 -0.018 0.000 2.295 82 V HA -0.230 3.902 4.120 0.019 0.000 0.246 82 V C 2.258 178.348 176.094 -0.006 0.000 1.049 82 V CA 1.442 63.738 62.300 -0.007 0.000 1.024 82 V CB -0.312 31.514 31.823 0.005 0.000 0.648 82 V HN 0.070 nan 8.190 nan 0.000 0.447 83 V N 0.451 120.361 119.914 -0.007 0.000 2.287 83 V HA -0.318 3.813 4.120 0.019 0.000 0.248 83 V C 2.748 178.829 176.094 -0.022 0.000 1.053 83 V CA 2.247 64.543 62.300 -0.007 0.000 1.027 83 V CB -1.238 30.581 31.823 -0.006 0.000 0.646 83 V HN 0.573 nan 8.190 nan 0.000 0.447 84 A N -0.438 122.358 122.820 -0.040 0.000 1.908 84 A HA -0.275 4.057 4.320 0.019 0.000 0.218 84 A C 2.164 179.729 177.584 -0.031 0.000 1.181 84 A CA 2.059 54.068 52.037 -0.046 0.000 0.627 84 A CB -0.526 18.437 19.000 -0.062 0.000 0.818 84 A HN 0.660 nan 8.150 nan 0.000 0.445 85 E N -0.345 119.840 120.200 -0.025 0.000 2.077 85 E HA -0.164 4.197 4.350 0.019 0.000 0.193 85 E C 1.956 178.548 176.600 -0.013 0.000 0.989 85 E CA 1.199 57.588 56.400 -0.019 0.000 0.800 85 E CB -0.308 29.383 29.700 -0.015 0.000 0.746 85 E HN 0.627 nan 8.360 nan 0.000 0.452 86 L N 0.660 121.877 121.223 -0.010 0.000 2.056 86 L HA -0.185 4.167 4.340 0.019 0.000 0.207 86 L C 2.415 179.281 176.870 -0.007 0.000 1.078 86 L CA 0.897 55.734 54.840 -0.005 0.000 0.749 86 L CB -0.262 41.798 42.059 0.001 0.000 0.901 86 L HN 0.151 nan 8.230 nan 0.000 0.433 87 L N -0.517 120.700 121.223 -0.010 0.000 2.141 87 L HA -0.203 4.148 4.340 0.019 0.000 0.209 87 L C 2.557 179.420 176.870 -0.012 0.000 1.094 87 L CA 1.254 56.088 54.840 -0.010 0.000 0.763 87 L CB -0.457 41.594 42.059 -0.014 0.000 0.908 87 L HN 0.347 nan 8.230 nan 0.000 0.437 88 E N 0.793 120.984 120.200 -0.015 0.000 2.046 88 E HA -0.181 4.181 4.350 0.019 0.000 0.190 88 E C 2.232 178.825 176.600 -0.011 0.000 0.982 88 E CA 1.253 57.644 56.400 -0.015 0.000 0.800 88 E CB -0.064 29.625 29.700 -0.018 0.000 0.756 88 E HN 0.321 nan 8.360 nan 0.000 0.449 89 A N 0.760 123.574 122.820 -0.011 0.000 1.940 89 A HA -0.186 4.145 4.320 0.019 0.000 0.219 89 A C 1.575 179.155 177.584 -0.007 0.000 1.176 89 A CA 1.948 53.980 52.037 -0.009 0.000 0.631 89 A CB -0.479 18.516 19.000 -0.008 0.000 0.814 89 A HN 0.327 nan 8.150 nan 0.000 0.446 90 D N -0.442 119.954 120.400 -0.007 0.000 2.349 90 D HA 0.102 4.753 4.640 0.019 0.000 0.214 90 D C -0.063 176.234 176.300 -0.005 0.000 1.063 90 D CA 0.296 54.292 54.000 -0.006 0.000 0.847 90 D CB -0.011 40.786 40.800 -0.006 0.000 0.933 90 D HN 0.520 nan 8.370 nan 0.000 0.513 91 Q N -0.121 119.676 119.800 -0.005 0.000 2.453 91 Q HA -0.214 4.138 4.340 0.019 0.000 0.294 91 Q C -0.231 175.767 176.000 -0.002 0.000 1.295 91 Q CA 0.574 56.374 55.803 -0.004 0.000 0.853 91 Q CB -2.232 26.504 28.738 -0.003 0.000 1.193 91 Q HN 0.444 nan 8.270 nan 0.000 0.461 92 I N 0.743 121.311 120.570 -0.003 0.000 2.353 92 I HA 0.131 4.313 4.170 0.019 0.000 0.293 92 I C 0.991 177.108 176.117 0.000 0.000 0.992 92 I CA -0.209 61.091 61.300 0.000 0.000 1.268 92 I CB 1.070 39.070 38.000 0.001 0.000 1.387 92 I HN 0.003 nan 8.210 nan 0.000 0.478 93 D N 3.922 124.325 120.400 0.004 0.000 2.407 93 D HA 0.165 4.817 4.640 0.019 0.000 0.208 93 D C -0.356 175.952 176.300 0.013 0.000 1.083 93 D CA 0.459 54.462 54.000 0.005 0.000 0.844 93 D CB 0.561 41.366 40.800 0.007 0.000 0.967 93 D HN 0.374 nan 8.370 nan 0.000 0.506 94 C N 1.011 120.322 119.300 0.018 0.000 2.563 94 C HA 0.676 5.148 4.460 0.019 0.000 0.314 94 C C -0.679 174.333 174.990 0.037 0.000 1.199 94 C CA -0.948 58.090 59.018 0.033 0.000 1.564 94 C CB 1.686 29.445 27.740 0.033 0.000 2.173 94 C HN 0.159 nan 8.230 nan 0.000 0.485 95 L N 2.537 123.799 121.223 0.066 0.000 2.439 95 L HA 0.735 5.087 4.340 0.019 0.000 0.270 95 L C 0.182 177.148 176.870 0.158 0.000 0.972 95 L CA 0.232 55.122 54.840 0.083 0.000 0.836 95 L CB 1.278 43.378 42.059 0.069 0.000 1.255 95 L HN 0.869 nan 8.230 nan 0.000 0.404 96 G N 3.888 112.737 108.800 0.082 0.000 2.432 96 G HA2 0.494 4.466 3.960 0.019 0.000 0.257 96 G HA3 0.494 4.466 3.960 0.019 0.000 0.257 96 G C -0.916 174.093 174.900 0.181 0.000 1.238 96 G CA -0.134 44.994 45.100 0.047 0.000 0.838 96 G HN 0.753 nan 8.290 nan 0.000 0.547 97 F N -1.105 118.853 119.950 0.013 0.000 2.715 97 F HA 0.666 5.202 4.527 0.015 0.000 0.318 97 F C -0.496 175.351 175.800 0.079 0.000 1.141 97 F CA -1.501 56.538 58.000 0.066 0.000 0.950 97 F CB 1.245 40.331 39.000 0.144 0.000 1.374 97 F HN 0.400 nan 8.300 nan 0.000 0.477 98 E N 1.179 121.492 120.200 0.187 0.000 2.259 98 E HA 0.094 4.455 4.350 0.019 0.000 0.281 98 E C -0.231 176.387 176.600 0.029 0.000 1.027 98 E CA -0.148 56.291 56.400 0.066 0.000 0.838 98 E CB 1.157 30.979 29.700 0.202 0.000 1.066 98 E HN 0.695 nan 8.360 nan 0.000 0.401 99 D N 2.843 123.177 120.400 -0.111 0.000 2.350 99 D HA -0.194 4.457 4.640 0.019 0.000 0.216 99 D C 0.920 177.266 176.300 0.077 0.000 0.968 99 D CA 0.914 54.879 54.000 -0.059 0.000 0.894 99 D CB 0.163 40.897 40.800 -0.109 0.000 0.909 99 D HN 0.267 nan 8.370 nan 0.000 0.520 100 Q N 0.578 120.427 119.800 0.082 0.000 2.444 100 Q HA 0.080 4.432 4.340 0.019 0.000 0.206 100 Q C 0.916 177.099 176.000 0.304 0.000 0.948 100 Q CA 0.035 55.885 55.803 0.079 0.000 0.946 100 Q CB 0.092 28.724 28.738 -0.178 0.000 1.027 100 Q HN 0.513 nan 8.270 nan 0.000 0.513 101 V N 0.072 120.215 119.914 0.380 0.000 2.999 101 V HA 0.169 4.301 4.120 0.019 0.000 0.307 101 V C 0.681 176.949 176.094 0.290 0.000 1.084 101 V CA -0.716 61.775 62.300 0.319 0.000 1.155 101 V CB 0.647 32.678 31.823 0.347 0.000 0.975 101 V HN 0.241 nan 8.190 nan 0.000 0.490 102 S N 2.761 118.604 115.700 0.239 0.000 2.593 102 S HA 0.271 4.753 4.470 0.019 0.000 0.269 102 S C 0.473 175.253 174.600 0.300 0.000 1.334 102 S CA 0.071 58.420 58.200 0.249 0.000 1.015 102 S CB 0.508 63.828 63.200 0.201 0.000 0.912 102 S HN 0.903 nan 8.310 nan 0.000 0.541 103 F N 2.461 122.516 119.950 0.175 0.000 2.134 103 F HA -0.114 4.422 4.527 0.014 0.000 0.299 103 F C 2.702 178.624 175.800 0.202 0.000 1.097 103 F CA 2.005 60.116 58.000 0.185 0.000 1.264 103 F CB -0.872 38.199 39.000 0.117 0.000 1.001 103 F HN 0.795 nan 8.300 nan 0.000 0.479 104 S N -0.117 115.701 115.700 0.197 0.000 2.387 104 S HA -0.324 4.158 4.470 0.019 0.000 0.230 104 S C 2.039 176.639 174.600 -0.001 0.000 1.035 104 S CA 1.464 59.715 58.200 0.086 0.000 1.014 104 S CB -1.661 61.614 63.200 0.126 0.000 0.836 104 S HN 0.476 nan 8.310 nan 0.000 0.466 105 F N 1.335 121.257 119.950 -0.048 0.000 2.163 105 F HA 0.047 4.586 4.527 0.019 0.000 0.297 105 F C 2.251 177.956 175.800 -0.159 0.000 1.094 105 F CA 0.838 58.791 58.000 -0.078 0.000 1.290 105 F CB -0.692 38.289 39.000 -0.032 0.000 1.017 105 F HN 0.205 nan 8.300 nan 0.000 0.483 106 Y N 1.484 121.639 120.300 -0.242 0.000 2.151 106 Y HA -0.326 4.232 4.550 0.013 0.000 0.284 106 Y C 2.457 178.012 175.900 -0.574 0.000 1.166 106 Y CA 2.384 60.193 58.100 -0.485 0.000 1.163 106 Y CB -0.725 37.455 38.460 -0.467 0.000 0.974 106 Y HN 0.227 nan 8.280 nan 0.000 0.511 107 Q N 0.401 119.847 119.800 -0.590 0.000 2.084 107 Q HA -0.068 4.284 4.340 0.019 0.000 0.202 107 Q C 1.410 177.148 176.000 -0.436 0.000 0.978 107 Q CA 0.650 56.156 55.803 -0.495 0.000 0.844 107 Q CB -0.411 28.156 28.738 -0.284 0.000 0.898 107 Q HN 0.504 nan 8.270 nan 0.000 0.426 111 A N 1.514 124.159 122.820 -0.292 0.000 1.902 111 A HA -0.177 4.154 4.320 0.019 0.000 0.217 111 A C 1.792 179.270 177.584 -0.176 0.000 1.181 111 A CA 1.609 53.526 52.037 -0.200 0.000 0.623 111 A CB -0.144 18.746 19.000 -0.183 0.000 0.818 111 A HN 0.240 nan 8.150 nan 0.000 0.443 112 E N -0.737 119.339 120.200 -0.208 0.000 2.400 112 E HA 0.148 4.510 4.350 0.019 0.000 0.195 112 E C 0.377 176.888 176.600 -0.147 0.000 1.012 112 E CA 0.230 56.533 56.400 -0.162 0.000 0.875 112 E CB 0.116 29.717 29.700 -0.165 0.000 0.859 112 E HN 0.587 nan 8.360 nan 0.000 0.498 113 L N 2.484 123.601 121.223 -0.178 0.000 3.096 113 L HA 0.171 4.522 4.340 0.019 0.000 0.247 113 L C 0.261 177.057 176.870 -0.122 0.000 1.321 113 L CA -0.459 54.294 54.840 -0.144 0.000 1.044 113 L CB 0.238 42.196 42.059 -0.169 0.000 1.434 113 L HN -0.098 nan 8.230 nan 0.000 0.533 114 S N -0.974 114.664 115.700 -0.103 0.000 2.572 114 S HA 0.444 4.926 4.470 0.019 0.000 0.279 114 S C 1.378 175.943 174.600 -0.058 0.000 1.341 114 S CA 0.218 58.369 58.200 -0.082 0.000 1.043 114 S CB 1.449 64.608 63.200 -0.068 0.000 0.887 114 S HN 0.678 nan 8.310 nan 0.000 0.516 115 G N 1.250 110.023 108.800 -0.045 0.000 2.234 115 G HA2 -0.217 3.755 3.960 0.019 0.000 0.260 115 G HA3 -0.217 3.755 3.960 0.019 0.000 0.260 115 G C 0.067 174.952 174.900 -0.024 0.000 0.987 115 G CA 0.221 45.303 45.100 -0.029 0.000 0.625 115 G HN 0.712 nan 8.290 nan 0.000 0.532 116 I N 1.956 122.504 120.570 -0.036 0.000 2.353 116 I HA 0.324 4.506 4.170 0.019 0.000 0.293 116 I C 0.523 176.636 176.117 -0.007 0.000 0.992 116 I CA -0.174 61.112 61.300 -0.023 0.000 1.268 116 I CB 1.251 39.229 38.000 -0.038 0.000 1.387 116 I HN -0.044 nan 8.210 nan 0.000 0.478 117 T N 7.591 122.158 114.554 0.021 0.000 2.737 117 T HA 0.368 4.730 4.350 0.019 0.000 0.296 117 T C 0.344 175.098 174.700 0.090 0.000 0.922 117 T CA -0.278 61.854 62.100 0.052 0.000 1.079 117 T CB 0.002 68.900 68.868 0.051 0.000 0.892 117 T HN 0.232 nan 8.240 nan 0.000 0.514 118 L N 4.953 126.258 121.223 0.137 0.000 2.292 118 L HA 0.488 4.840 4.340 0.019 0.000 0.284 118 L C -0.210 176.893 176.870 0.388 0.000 1.065 118 L CA -0.659 54.344 54.840 0.272 0.000 0.806 118 L CB 0.727 42.919 42.059 0.222 0.000 1.175 118 L HN 0.432 nan 8.230 nan 0.000 0.431 119 L N 3.912 125.366 121.223 0.386 0.000 2.366 119 L HA 0.498 4.850 4.340 0.019 0.000 0.266 119 L C 0.360 177.132 176.870 -0.164 0.000 1.010 119 L CA -0.415 54.510 54.840 0.142 0.000 0.879 119 L CB 1.501 43.600 42.059 0.066 0.000 1.228 119 L HN 0.675 nan 8.230 nan 0.000 0.439 120 A N 3.246 125.825 122.820 -0.402 0.000 2.511 120 A HA 0.432 4.763 4.320 0.019 0.000 0.242 120 A C -0.116 177.198 177.584 -0.450 0.000 1.069 120 A CA -0.039 51.414 52.037 -0.974 0.000 0.763 120 A CB 0.260 18.903 19.000 -0.594 0.000 1.001 120 A HN 0.618 nan 8.150 nan 0.000 0.498 121 Q N 1.099 120.655 119.800 -0.407 0.000 2.342 121 Q HA 0.495 4.847 4.340 0.019 0.000 0.267 121 Q C -0.572 175.385 176.000 -0.072 0.000 1.038 121 Q CA -0.392 55.340 55.803 -0.118 0.000 0.832 121 Q CB 1.900 30.623 28.738 -0.024 0.000 1.323 121 Q HN 0.807 nan 8.270 nan 0.000 0.448 122 S N -0.930 114.770 115.700 0.000 0.000 2.438 122 S HA 0.581 5.063 4.470 0.019 0.000 0.316 122 S C 0.779 175.359 174.600 -0.034 0.000 1.084 122 S CA -0.117 58.074 58.200 -0.016 0.000 1.107 122 S CB 1.118 64.322 63.200 0.007 0.000 0.981 122 S HN 0.913 nan 8.310 nan 0.000 0.466 123 G N 2.437 111.144 108.800 -0.156 0.000 2.283 123 G HA2 -0.339 3.632 3.960 0.019 0.000 0.280 123 G HA3 -0.339 3.632 3.960 0.019 0.000 0.280 123 G C 0.218 174.870 174.900 -0.414 0.000 1.029 123 G CA 0.477 45.315 45.100 -0.438 0.000 0.840 123 G HN 0.847 nan 8.290 nan 0.000 0.505 124 F N 0.011 119.838 119.950 -0.205 0.000 2.043 124 F HA -0.135 4.403 4.527 0.019 0.000 0.297 124 F C 2.580 178.305 175.800 -0.124 0.000 1.121 124 F CA 2.713 60.650 58.000 -0.105 0.000 1.199 124 F CB -0.145 38.823 39.000 -0.054 0.000 0.968 124 F HN 0.129 nan 8.300 nan 0.000 0.478 125 V N -0.189 119.800 119.914 0.126 0.000 2.548 125 V HA -0.212 3.920 4.120 0.019 0.000 0.249 125 V C 2.032 177.970 176.094 -0.259 0.000 1.055 125 V CA 1.801 64.106 62.300 0.009 0.000 1.065 125 V CB -0.660 31.214 31.823 0.086 0.000 0.681 125 V HN 0.248 nan 8.190 nan 0.000 0.462 126 E N 0.061 120.086 120.200 -0.291 0.000 2.097 126 E HA -0.239 4.123 4.350 0.019 0.000 0.196 126 E C 1.915 178.351 176.600 -0.274 0.000 1.000 126 E CA 1.779 57.970 56.400 -0.349 0.000 0.804 126 E CB -0.367 29.090 29.700 -0.405 0.000 0.740 126 E HN 0.772 nan 8.360 nan 0.000 0.454 127 H N -0.811 118.134 119.070 -0.209 0.000 2.547 127 H HA 0.143 4.710 4.556 0.019 0.000 0.266 127 H C 1.444 176.653 175.328 -0.199 0.000 0.988 127 H CA -0.166 55.763 56.048 -0.197 0.000 1.147 127 H CB 0.231 29.863 29.762 -0.216 0.000 1.365 127 H HN 0.088 nan 8.280 nan 0.000 0.589 128 L N 0.789 121.926 121.223 -0.144 0.000 2.209 128 L HA 0.012 4.363 4.340 0.019 0.000 0.207 128 L C 1.349 178.302 176.870 0.137 0.000 1.094 128 L CA 0.471 55.259 54.840 -0.086 0.000 0.790 128 L CB -0.001 42.009 42.059 -0.083 0.000 0.932 128 L HN 0.307 nan 8.230 nan 0.000 0.447 129 R N 0.000 120.480 120.500 -0.033 0.000 2.786 129 R HA 0.000 4.352 4.340 0.019 0.000 0.208 129 R CA 0.000 56.122 56.100 0.036 0.000 0.921 129 R CB 0.000 30.223 30.300 -0.128 0.000 0.687 129 R HN 0.000 nan 8.270 nan 0.000 0.535