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 2po6_1_G DATA FIRST_RESID 1 DATA SEQUENCE NQVEQSPQSL IILEGKNCTL QcNYTVSPFS NLRWYKQDTG RGPVSLTIMT DATA SEQUENCE FSENTKSNGR XYTATLDADT KQSSLHITAS QLSDSASYIc VVSDRGSTLG DATA SEQUENCE XXRLYFGRGT QLTVWPDIQN PDPAVYQLRD SKSSDKSVcL FTDFDSQTNV DATA SEQUENCE SQSKDSDVYI TDKCVLDMRS MDFKSNSAVA WSNKSDFAcA NAFNNSIIPE DATA SEQUENCE DTFFPSP 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.548 175.510 0.064 0.000 1.280 1 N CA 0.000 53.093 53.050 0.072 0.000 0.885 1 N CB 0.000 38.528 38.487 0.068 0.000 1.341 2 Q N 0.323 120.177 119.800 0.090 0.000 2.311 2 Q HA 0.170 4.510 4.340 0.000 0.000 0.203 2 Q C -0.127 175.892 176.000 0.032 0.000 0.954 2 Q CA 0.849 56.674 55.803 0.036 0.000 0.885 2 Q CB 0.753 29.479 28.738 -0.020 0.000 0.963 2 Q HN 0.372 nan 8.270 nan 0.000 0.471 3 V N 1.326 121.277 119.914 0.061 0.000 2.483 3 V HA 0.303 4.423 4.120 0.000 0.000 0.297 3 V C -0.667 175.447 176.094 0.035 0.000 1.027 3 V CA -0.575 61.753 62.300 0.046 0.000 0.855 3 V CB 2.065 33.909 31.823 0.035 0.000 0.995 3 V HN 0.031 nan 8.190 nan 0.000 0.424 4 E N 2.950 123.162 120.200 0.019 0.000 2.256 4 E HA 0.688 5.038 4.350 0.000 0.000 0.267 4 E C -1.119 175.498 176.600 0.030 0.000 0.892 4 E CA -0.669 55.744 56.400 0.023 0.000 0.775 4 E CB 2.620 32.327 29.700 0.011 0.000 1.207 4 E HN 0.681 nan 8.360 nan 0.000 0.420 5 Q N 0.663 120.494 119.800 0.052 0.000 2.433 5 Q HA 0.677 5.017 4.340 0.000 0.000 0.279 5 Q C -1.298 174.750 176.000 0.080 0.000 1.105 5 Q CA -0.810 55.047 55.803 0.090 0.000 0.815 5 Q CB 2.594 31.411 28.738 0.132 0.000 1.403 5 Q HN 0.305 nan 8.270 nan 0.000 0.435 6 S N 1.189 116.943 115.700 0.090 0.000 2.541 6 S HA 0.596 5.066 4.470 0.000 0.000 0.271 6 S C -2.614 172.018 174.600 0.053 0.000 1.133 6 S CA -0.992 57.244 58.200 0.059 0.000 0.876 6 S CB 1.682 64.903 63.200 0.035 0.000 1.105 6 S HN 0.422 nan 8.310 nan 0.000 0.470 7 P HA 0.250 nan 4.420 nan 0.000 0.277 7 P C 0.088 177.412 177.300 0.040 0.000 1.276 7 P CA -0.242 62.872 63.100 0.024 0.000 0.788 7 P CB 0.540 32.242 31.700 0.003 0.000 1.114 8 Q N -0.510 119.310 119.800 0.033 0.000 2.083 8 Q HA 0.031 4.371 4.340 0.000 0.000 0.198 8 Q C 0.756 176.781 176.000 0.041 0.000 0.969 8 Q CA 1.374 57.202 55.803 0.041 0.000 0.838 8 Q CB -0.587 28.171 28.738 0.032 0.000 0.900 8 Q HN 0.689 nan 8.270 nan 0.000 0.436 9 S N -0.643 115.070 115.700 0.021 0.000 2.542 9 S HA 0.675 5.146 4.470 0.000 0.000 0.276 9 S C -0.679 173.905 174.600 -0.026 0.000 1.148 9 S CA -1.127 57.078 58.200 0.008 0.000 0.886 9 S CB 1.242 64.448 63.200 0.009 0.000 1.109 9 S HN 0.266 nan 8.310 nan 0.000 0.458 10 L N -0.489 120.703 121.223 -0.051 0.000 2.341 10 L HA 0.878 5.218 4.340 0.000 0.000 0.254 10 L C -1.682 175.088 176.870 -0.166 0.000 1.040 10 L CA -1.498 53.285 54.840 -0.095 0.000 0.837 10 L CB 1.712 43.722 42.059 -0.080 0.000 1.425 10 L HN 0.761 nan 8.230 nan 0.000 0.414 11 I N 2.565 122.993 120.570 -0.236 0.000 2.468 11 I HA 0.479 4.649 4.170 0.000 0.000 0.285 11 I C -0.547 175.380 176.117 -0.316 0.000 1.039 11 I CA -0.431 60.620 61.300 -0.416 0.000 1.074 11 I CB 2.059 39.626 38.000 -0.722 0.000 1.228 11 I HN 0.602 nan 8.210 nan 0.000 0.436 12 I N 4.007 124.427 120.570 -0.250 0.000 2.740 12 I HA 0.599 4.769 4.170 0.000 0.000 0.303 12 I C -0.890 175.196 176.117 -0.051 0.000 1.044 12 I CA -0.963 60.261 61.300 -0.126 0.000 1.064 12 I CB 1.842 39.789 38.000 -0.088 0.000 1.249 12 I HN 0.359 nan 8.210 nan 0.000 0.433 13 L N 2.912 124.140 121.223 0.009 0.000 2.453 13 L HA 0.279 4.619 4.340 0.000 0.000 0.261 13 L C 0.601 177.493 176.870 0.038 0.000 1.179 13 L CA -0.506 54.374 54.840 0.066 0.000 0.813 13 L CB 0.622 42.720 42.059 0.064 0.000 1.110 13 L HN 0.737 nan 8.230 nan 0.000 0.466 14 E N 0.574 120.803 120.200 0.048 0.000 2.360 14 E HA 0.309 4.659 4.350 0.000 0.000 0.269 14 E C 0.725 177.329 176.600 0.005 0.000 1.022 14 E CA 0.060 56.474 56.400 0.024 0.000 0.887 14 E CB 0.650 30.364 29.700 0.023 0.000 0.990 14 E HN 0.791 nan 8.360 nan 0.000 0.426 15 G N 2.314 111.110 108.800 -0.006 0.000 2.143 15 G HA2 -0.217 3.743 3.960 0.000 0.000 0.249 15 G HA3 -0.217 3.743 3.960 0.000 0.000 0.249 15 G C -0.191 174.698 174.900 -0.017 0.000 0.981 15 G CA 0.092 45.184 45.100 -0.014 0.000 0.665 15 G HN 0.424 nan 8.290 nan 0.000 0.528 16 K N 0.242 120.629 120.400 -0.022 0.000 2.123 16 K HA 0.520 4.840 4.320 0.000 0.000 0.248 16 K C 0.418 176.985 176.600 -0.057 0.000 0.969 16 K CA -0.955 55.315 56.287 -0.029 0.000 0.882 16 K CB 0.784 33.270 32.500 -0.024 0.000 1.080 16 K HN 0.136 nan 8.250 nan 0.000 0.441 17 N N 0.114 118.777 118.700 -0.061 0.000 2.405 17 N HA 0.416 5.156 4.740 0.000 0.000 0.269 17 N C -0.004 175.424 175.510 -0.136 0.000 1.249 17 N CA -0.301 52.678 53.050 -0.118 0.000 0.974 17 N CB 0.511 38.967 38.487 -0.051 0.000 1.204 17 N HN 0.761 nan 8.380 nan 0.000 0.565 18 C N -3.249 115.912 119.300 -0.232 0.000 3.197 18 C HA 0.670 5.130 4.460 0.000 0.000 0.343 18 C C -1.394 173.474 174.990 -0.203 0.000 1.291 18 C CA -0.938 57.980 59.018 -0.168 0.000 1.191 18 C CB 0.866 28.508 27.740 -0.163 0.000 1.444 18 C HN 0.660 nan 8.230 nan 0.000 0.468 19 T N 2.317 116.819 114.554 -0.088 0.000 3.011 19 T HA 0.608 4.958 4.350 0.000 0.000 0.303 19 T C -0.573 174.058 174.700 -0.115 0.000 0.997 19 T CA -0.379 61.694 62.100 -0.044 0.000 1.007 19 T CB 1.013 69.950 68.868 0.116 0.000 1.017 19 T HN 0.776 nan 8.240 nan 0.000 0.443 20 L N 2.319 123.407 121.223 -0.225 0.000 2.375 20 L HA 0.630 4.970 4.340 0.000 0.000 0.268 20 L C 0.273 177.106 176.870 -0.060 0.000 1.058 20 L CA -1.087 53.645 54.840 -0.179 0.000 0.803 20 L CB 0.811 42.693 42.059 -0.294 0.000 1.212 20 L HN 0.368 nan 8.230 nan 0.000 0.451 21 Q N 0.705 120.574 119.800 0.115 0.000 2.387 21 Q HA 0.512 4.852 4.340 0.000 0.000 0.273 21 Q C -1.389 174.816 176.000 0.341 0.000 1.089 21 Q CA -0.402 55.519 55.803 0.196 0.000 0.824 21 Q CB 2.880 31.672 28.738 0.091 0.000 1.367 21 Q HN 0.709 nan 8.270 nan 0.000 0.443 22 c N 2.317 121.089 118.600 0.286 0.000 2.701 22 c HA 0.533 5.103 4.570 0.000 0.000 0.336 22 c C -1.439 172.682 174.090 0.052 0.000 1.123 22 c CA -0.416 55.999 56.329 0.143 0.000 1.326 22 c CB 0.794 43.301 42.510 -0.003 0.000 1.833 22 c HN 0.808 nan 8.230 nan 0.000 0.473 23 N N 4.189 122.885 118.700 -0.007 0.000 2.504 23 N HA 0.383 5.123 4.740 0.000 0.000 0.280 23 N C -1.524 173.928 175.510 -0.097 0.000 1.052 23 N CA -0.217 52.765 53.050 -0.113 0.000 0.887 23 N CB 1.825 40.248 38.487 -0.107 0.000 1.323 23 N HN 0.793 nan 8.380 nan 0.000 0.509 24 Y N -0.557 119.663 120.300 -0.133 0.000 2.534 24 Y HA 0.611 5.161 4.550 0.000 0.000 0.329 24 Y C 1.216 177.031 175.900 -0.142 0.000 1.154 24 Y CA -0.719 57.297 58.100 -0.141 0.000 1.192 24 Y CB 0.924 39.286 38.460 -0.163 0.000 1.275 24 Y HN 0.353 nan 8.280 nan 0.000 0.491 25 T N -2.495 112.108 114.554 0.083 0.000 3.016 25 T HA 0.199 4.549 4.350 0.000 0.000 0.271 25 T C -0.140 174.587 174.700 0.046 0.000 0.968 25 T CA -0.027 62.081 62.100 0.014 0.000 0.891 25 T CB -0.581 68.266 68.868 -0.035 0.000 1.149 25 T HN 0.456 nan 8.240 nan 0.000 0.524 26 V N 2.810 122.731 119.914 0.011 0.000 2.681 26 V HA 0.344 4.464 4.120 0.000 0.000 0.306 26 V C 0.459 176.546 176.094 -0.011 0.000 1.077 26 V CA 0.532 62.715 62.300 -0.196 0.000 1.224 26 V CB 0.644 32.205 31.823 -0.437 0.000 0.879 26 V HN 0.627 nan 8.190 nan 0.000 0.494 27 S N 6.046 121.719 115.700 -0.045 0.000 2.614 27 S HA 0.657 5.127 4.470 0.000 0.000 0.275 27 S C -2.359 172.252 174.600 0.017 0.000 1.161 27 S CA -1.085 57.136 58.200 0.035 0.000 0.969 27 S CB 1.773 64.999 63.200 0.042 0.000 1.059 27 S HN 0.785 nan 8.310 nan 0.000 0.482 28 P HA 0.385 nan 4.420 nan 0.000 0.277 28 P C -1.145 176.203 177.300 0.080 0.000 1.240 28 P CA -0.446 62.690 63.100 0.060 0.000 0.798 28 P CB 0.361 32.076 31.700 0.025 0.000 0.979 29 F N 0.933 120.869 119.950 -0.023 0.000 2.421 29 F HA 0.409 4.936 4.527 0.000 0.000 0.337 29 F C 1.139 176.920 175.800 -0.032 0.000 1.105 29 F CA 0.018 57.975 58.000 -0.071 0.000 1.049 29 F CB 1.946 40.921 39.000 -0.042 0.000 1.139 29 F HN 0.353 nan 8.300 nan 0.000 0.479 30 S N 3.092 118.217 115.700 -0.958 0.000 3.249 30 S HA 0.264 4.734 4.470 0.000 0.000 0.237 30 S C -0.671 173.326 174.600 -1.005 0.000 1.007 30 S CA 0.357 58.123 58.200 -0.724 0.000 0.811 30 S CB -0.268 62.710 63.200 -0.371 0.000 0.832 30 S HN 0.830 nan 8.310 nan 0.000 0.573 31 N N 0.660 118.749 118.700 -1.018 0.000 2.308 31 N HA 0.468 5.208 4.740 0.000 0.000 0.283 31 N C -1.508 173.751 175.510 -0.417 0.000 1.105 31 N CA -0.864 51.829 53.050 -0.596 0.000 0.840 31 N CB 1.205 39.530 38.487 -0.270 0.000 1.633 31 N HN 0.229 nan 8.380 nan 0.000 0.476 32 L N 1.137 122.283 121.223 -0.128 0.000 2.317 32 L HA 0.617 4.958 4.340 0.000 0.000 0.281 32 L C -0.633 176.157 176.870 -0.134 0.000 1.024 32 L CA -0.377 54.413 54.840 -0.084 0.000 0.810 32 L CB 1.104 43.206 42.059 0.072 0.000 1.240 32 L HN 0.815 nan 8.230 nan 0.000 0.427 33 R N 3.428 123.747 120.500 -0.300 0.000 2.750 33 R HA 0.435 4.775 4.340 0.000 0.000 0.281 33 R C -1.785 174.238 176.300 -0.461 0.000 0.972 33 R CA -0.456 55.477 56.100 -0.278 0.000 0.912 33 R CB 2.004 32.083 30.300 -0.368 0.000 1.187 33 R HN 0.545 nan 8.270 nan 0.000 0.464 34 W N 2.385 123.654 121.300 -0.052 0.000 2.424 34 W HA 0.371 5.031 4.660 0.000 0.000 0.318 34 W C -0.934 175.721 176.519 0.227 0.000 1.016 34 W CA -0.459 56.897 57.345 0.019 0.000 1.268 34 W CB 1.131 30.620 29.460 0.049 0.000 1.297 34 W HN 0.344 nan 8.180 nan 0.000 0.428 35 Y N 2.730 123.192 120.300 0.270 0.000 2.342 35 Y HA 0.349 4.899 4.550 -0.000 0.000 0.334 35 Y C 0.275 176.258 175.900 0.138 0.000 1.067 35 Y CA -2.341 55.864 58.100 0.176 0.000 1.128 35 Y CB 1.378 39.920 38.460 0.136 0.000 1.200 35 Y HN 0.217 nan 8.280 nan 0.000 0.464 36 K N 3.389 123.887 120.400 0.163 0.000 2.240 36 K HA 0.281 4.601 4.320 0.000 0.000 0.271 36 K C -0.921 175.605 176.600 -0.122 0.000 1.018 36 K CA -0.473 55.719 56.287 -0.159 0.000 0.874 36 K CB 0.792 33.153 32.500 -0.232 0.000 1.098 36 K HN 0.786 nan 8.250 nan 0.000 0.458 37 Q N 4.638 124.339 119.800 -0.165 0.000 2.347 37 Q HA 0.161 4.501 4.340 0.000 0.000 0.265 37 Q C -1.283 174.656 176.000 -0.101 0.000 1.024 37 Q CA -0.696 55.057 55.803 -0.084 0.000 0.731 37 Q CB 1.342 30.072 28.738 -0.012 0.000 1.245 37 Q HN 0.664 nan 8.270 nan 0.000 0.472 38 D N 2.290 122.644 120.400 -0.077 0.000 2.341 38 D HA 0.105 4.745 4.640 0.000 0.000 0.245 38 D C -0.257 176.029 176.300 -0.023 0.000 1.106 38 D CA 0.161 54.130 54.000 -0.051 0.000 0.905 38 D CB 1.280 42.061 40.800 -0.030 0.000 1.202 38 D HN 0.458 nan 8.370 nan 0.000 0.426 39 T N 1.147 115.697 114.554 -0.007 0.000 2.849 39 T HA 0.270 4.620 4.350 0.000 0.000 0.289 39 T C 1.392 176.095 174.700 0.005 0.000 1.010 39 T CA 1.039 63.143 62.100 0.006 0.000 1.161 39 T CB 0.363 69.245 68.868 0.022 0.000 0.989 39 T HN 0.656 nan 8.240 nan 0.000 0.523 40 G N 4.032 112.834 108.800 0.003 0.000 2.454 40 G HA2 -0.249 3.711 3.960 0.000 0.000 0.225 40 G HA3 -0.249 3.711 3.960 0.000 0.000 0.225 40 G C 0.417 175.314 174.900 -0.005 0.000 1.138 40 G CA 0.006 45.106 45.100 0.001 0.000 0.667 40 G HN 0.758 nan 8.290 nan 0.000 0.512 41 R N 1.098 121.593 120.500 -0.009 0.000 2.531 41 R HA 0.552 4.892 4.340 0.000 0.000 0.260 41 R C 0.990 177.278 176.300 -0.020 0.000 1.144 41 R CA -0.167 55.924 56.100 -0.014 0.000 1.171 41 R CB 0.045 30.335 30.300 -0.015 0.000 1.199 41 R HN 0.442 nan 8.270 nan 0.000 0.594 42 G N 0.764 109.549 108.800 -0.025 0.000 2.537 42 G HA2 0.376 4.336 3.960 0.000 0.000 0.273 42 G HA3 0.376 4.336 3.960 0.000 0.000 0.273 42 G C -2.369 172.506 174.900 -0.041 0.000 1.189 42 G CA -1.189 43.891 45.100 -0.033 0.000 0.881 42 G HN 0.273 nan 8.290 nan 0.000 0.535 43 P HA 0.323 nan 4.420 nan 0.000 0.271 43 P C -0.647 176.561 177.300 -0.154 0.000 1.218 43 P CA -0.379 62.685 63.100 -0.061 0.000 0.780 43 P CB 1.335 33.035 31.700 -0.001 0.000 0.901 44 V N 1.769 121.598 119.914 -0.141 0.000 2.487 44 V HA 0.280 4.400 4.120 0.000 0.000 0.298 44 V C 0.331 176.331 176.094 -0.156 0.000 1.028 44 V CA -0.584 61.634 62.300 -0.137 0.000 0.860 44 V CB 1.721 33.524 31.823 -0.034 0.000 0.991 44 V HN 0.531 nan 8.190 nan 0.000 0.427 45 S N 3.773 119.332 115.700 -0.234 0.000 2.531 45 S HA 0.404 4.874 4.470 0.000 0.000 0.279 45 S C 0.816 175.510 174.600 0.156 0.000 1.305 45 S CA -0.257 57.923 58.200 -0.033 0.000 1.058 45 S CB 0.373 63.557 63.200 -0.026 0.000 0.899 45 S HN 0.597 nan 8.310 nan 0.000 0.493 46 L N 3.429 124.825 121.223 0.288 0.000 2.433 46 L HA 0.258 4.598 4.340 0.000 0.000 0.200 46 L C 0.747 177.767 176.870 0.251 0.000 1.059 46 L CA 0.140 55.135 54.840 0.258 0.000 0.835 46 L CB -0.127 42.072 42.059 0.233 0.000 1.076 46 L HN 0.688 nan 8.230 nan 0.000 0.481 47 T N -0.811 113.916 114.554 0.288 0.000 2.933 47 T HA 0.699 5.049 4.350 0.000 0.000 0.305 47 T C -0.757 174.068 174.700 0.208 0.000 1.092 47 T CA -0.503 61.742 62.100 0.243 0.000 1.008 47 T CB 2.361 71.400 68.868 0.284 0.000 1.102 47 T HN 0.021 nan 8.240 nan 0.000 0.469 48 I N 1.725 122.384 120.570 0.148 0.000 2.466 48 I HA 0.606 4.776 4.170 0.000 0.000 0.289 48 I C -0.467 175.699 176.117 0.082 0.000 1.026 48 I CA -1.048 60.309 61.300 0.095 0.000 1.078 48 I CB 1.929 39.971 38.000 0.071 0.000 1.249 48 I HN 0.460 nan 8.210 nan 0.000 0.429 49 M N 4.368 124.007 119.600 0.066 0.000 2.518 49 M HA 0.512 4.992 4.480 0.000 0.000 0.300 49 M C -0.245 176.084 176.300 0.048 0.000 1.175 49 M CA -0.613 54.734 55.300 0.078 0.000 0.890 49 M CB 2.949 35.623 32.600 0.123 0.000 1.710 49 M HN 0.760 nan 8.290 nan 0.000 0.453 50 T N -1.999 112.596 114.554 0.068 0.000 2.936 50 T HA 0.422 4.772 4.350 0.000 0.000 0.282 50 T C 0.754 175.582 174.700 0.213 0.000 1.003 50 T CA -0.694 61.452 62.100 0.077 0.000 1.005 50 T CB 1.132 70.043 68.868 0.071 0.000 1.097 50 T HN 0.600 nan 8.240 nan 0.000 0.532 51 F N 1.244 121.284 119.950 0.150 0.000 2.063 51 F HA -0.239 4.288 4.527 0.000 0.000 0.298 51 F C 2.904 178.784 175.800 0.134 0.000 1.105 51 F CA 2.742 60.886 58.000 0.240 0.000 1.215 51 F CB -0.605 38.518 39.000 0.205 0.000 0.972 51 F HN 0.739 nan 8.300 nan 0.000 0.483 52 S N -0.082 115.866 115.700 0.414 0.000 2.368 52 S HA -0.253 4.217 4.470 0.000 0.000 0.226 52 S C 0.661 175.342 174.600 0.136 0.000 1.044 52 S CA 1.397 59.751 58.200 0.256 0.000 1.062 52 S CB -0.822 62.481 63.200 0.172 0.000 0.931 52 S HN 0.552 nan 8.310 nan 0.000 0.440 53 E N 2.154 122.420 120.200 0.110 0.000 2.129 53 E HA 0.139 4.489 4.350 0.000 0.000 0.283 53 E C 0.183 176.817 176.600 0.057 0.000 1.080 53 E CA 0.016 56.461 56.400 0.076 0.000 0.867 53 E CB 0.509 30.254 29.700 0.075 0.000 1.056 53 E HN 0.729 nan 8.360 nan 0.000 0.404 54 N N 1.889 120.610 118.700 0.035 0.000 2.336 54 N HA -0.042 4.698 4.740 0.000 0.000 0.189 54 N C -0.354 175.173 175.510 0.027 0.000 1.113 54 N CA -0.123 52.935 53.050 0.013 0.000 0.858 54 N CB 1.052 39.532 38.487 -0.011 0.000 0.970 54 N HN 0.264 nan 8.380 nan 0.000 0.471 55 T N -0.937 113.643 114.554 0.044 0.000 3.767 55 T HA 0.197 4.547 4.350 0.000 0.000 0.360 55 T C -2.315 172.422 174.700 0.061 0.000 1.181 55 T CA -0.897 61.232 62.100 0.049 0.000 1.110 55 T CB 0.737 69.621 68.868 0.027 0.000 1.201 55 T HN 0.058 nan 8.240 nan 0.000 0.474 56 K N 2.896 123.344 120.400 0.080 0.000 2.324 56 K HA 0.658 4.978 4.320 0.000 0.000 0.253 56 K C -1.252 175.401 176.600 0.090 0.000 0.932 56 K CA -0.628 55.711 56.287 0.086 0.000 0.799 56 K CB 2.056 34.619 32.500 0.105 0.000 1.154 56 K HN 0.577 nan 8.250 nan 0.000 0.425 57 S N 3.080 118.828 115.700 0.080 0.000 2.596 57 S HA 0.298 4.768 4.470 0.000 0.000 0.318 57 S C -1.043 173.608 174.600 0.085 0.000 1.097 57 S CA -0.703 57.545 58.200 0.080 0.000 1.080 57 S CB 0.351 63.584 63.200 0.054 0.000 0.991 57 S HN 0.624 nan 8.310 nan 0.000 0.471 58 N N 3.747 122.517 118.700 0.117 0.000 2.898 58 N HA 0.522 5.262 4.740 0.000 0.000 0.245 58 N C 0.744 176.295 175.510 0.068 0.000 1.185 58 N CA 0.833 53.952 53.050 0.116 0.000 0.879 58 N CB 0.349 38.939 38.487 0.172 0.000 1.157 58 N HN 0.901 nan 8.380 nan 0.000 0.503 59 G N 2.215 111.018 108.800 0.006 0.000 3.127 59 G HA2 -0.293 3.667 3.960 0.000 0.000 0.280 59 G HA3 -0.293 3.667 3.960 0.000 0.000 0.280 59 G C -0.040 174.789 174.900 -0.119 0.000 1.491 59 G CA 0.155 45.214 45.100 -0.068 0.000 1.029 59 G HN 0.717 nan 8.290 nan 0.000 0.582 63 T N 1.556 116.199 114.554 0.149 0.000 3.109 63 T HA 0.800 5.150 4.350 0.000 0.000 0.311 63 T C -0.700 174.017 174.700 0.028 0.000 1.011 63 T CA -0.577 61.579 62.100 0.094 0.000 1.026 63 T CB 1.378 70.302 68.868 0.093 0.000 1.047 63 T HN 0.846 nan 8.240 nan 0.000 0.448 64 A N 2.662 125.508 122.820 0.043 0.000 2.295 64 A HA 0.879 5.199 4.320 0.000 0.000 0.318 64 A C 0.036 177.669 177.584 0.083 0.000 1.134 64 A CA -0.547 51.520 52.037 0.050 0.000 0.827 64 A CB 0.750 19.867 19.000 0.195 0.000 1.136 64 A HN 0.687 nan 8.150 nan 0.000 0.493 65 T N 1.283 115.901 114.554 0.107 0.000 2.916 65 T HA 0.512 4.862 4.350 0.000 0.000 0.298 65 T C -1.344 173.422 174.700 0.110 0.000 1.031 65 T CA -0.173 61.973 62.100 0.077 0.000 0.993 65 T CB 1.163 70.047 68.868 0.027 0.000 1.045 65 T HN 0.589 nan 8.240 nan 0.000 0.454 66 L N 3.445 124.707 121.223 0.066 0.000 2.388 66 L HA 0.500 4.840 4.340 0.000 0.000 0.267 66 L C -0.968 175.875 176.870 -0.045 0.000 0.995 66 L CA -0.457 54.410 54.840 0.045 0.000 0.864 66 L CB 1.155 43.261 42.059 0.077 0.000 1.216 66 L HN 0.498 nan 8.230 nan 0.000 0.430 67 D N 3.798 124.159 120.400 -0.065 0.000 2.468 67 D HA 0.329 4.969 4.640 0.000 0.000 0.218 67 D C 0.907 177.087 176.300 -0.199 0.000 1.155 67 D CA 0.341 54.266 54.000 -0.126 0.000 0.924 67 D CB 1.749 42.489 40.800 -0.101 0.000 1.029 67 D HN 0.669 nan 8.370 nan 0.000 0.515 68 A N 3.601 126.234 122.820 -0.312 0.000 2.066 68 A HA -0.117 4.203 4.320 0.000 0.000 0.218 68 A C 1.631 179.041 177.584 -0.289 0.000 1.157 68 A CA 0.799 52.581 52.037 -0.426 0.000 0.670 68 A CB 0.087 18.489 19.000 -0.997 0.000 0.804 68 A HN 0.416 nan 8.150 nan 0.000 0.453 69 D N -0.266 120.002 120.400 -0.220 0.000 2.178 69 D HA -0.084 4.556 4.640 0.000 0.000 0.202 69 D C 1.807 178.030 176.300 -0.127 0.000 0.974 69 D CA 1.926 55.861 54.000 -0.108 0.000 0.841 69 D CB -0.348 40.411 40.800 -0.068 0.000 0.953 69 D HN 0.602 nan 8.370 nan 0.000 0.478 70 T N -2.528 111.922 114.554 -0.173 0.000 3.134 70 T HA 0.202 4.552 4.350 0.000 0.000 0.260 70 T C 0.409 174.919 174.700 -0.316 0.000 1.027 70 T CA -0.491 61.495 62.100 -0.191 0.000 0.913 70 T CB -0.035 68.747 68.868 -0.143 0.000 1.046 70 T HN -0.032 nan 8.240 nan 0.000 0.553 71 K N 0.566 120.695 120.400 -0.451 0.000 3.257 71 K HA -0.203 4.117 4.320 0.000 0.000 0.270 71 K C -0.304 175.757 176.600 -0.899 0.000 0.984 71 K CA 0.349 56.029 56.287 -1.012 0.000 0.739 71 K CB -1.462 30.376 32.500 -1.103 0.000 1.351 71 K HN 0.691 nan 8.250 nan 0.000 0.463 72 Q N 0.302 119.856 119.800 -0.410 0.000 2.359 72 Q HA 0.545 4.885 4.340 0.000 0.000 0.274 72 Q C -1.606 174.399 176.000 0.007 0.000 1.074 72 Q CA -0.634 55.065 55.803 -0.173 0.000 0.810 72 Q CB 2.524 31.184 28.738 -0.131 0.000 1.342 72 Q HN 0.172 nan 8.270 nan 0.000 0.427 73 S N 1.219 116.991 115.700 0.121 0.000 2.541 73 S HA 0.752 5.222 4.470 0.000 0.000 0.280 73 S C -1.552 173.261 174.600 0.355 0.000 1.112 73 S CA -0.405 57.950 58.200 0.258 0.000 0.925 73 S CB 1.735 65.135 63.200 0.333 0.000 1.067 73 S HN 0.511 nan 8.310 nan 0.000 0.479 74 S N 3.137 118.992 115.700 0.258 0.000 2.502 74 S HA 0.601 5.071 4.470 0.000 0.000 0.304 74 S C -1.202 173.315 174.600 -0.138 0.000 1.097 74 S CA -0.559 57.697 58.200 0.093 0.000 1.045 74 S CB 1.378 64.587 63.200 0.016 0.000 1.019 74 S HN 0.702 nan 8.310 nan 0.000 0.481 75 L N 3.409 124.268 121.223 -0.606 0.000 2.295 75 L HA 0.588 4.928 4.340 0.000 0.000 0.285 75 L C -0.772 175.849 176.870 -0.415 0.000 1.035 75 L CA -0.148 54.182 54.840 -0.849 0.000 0.806 75 L CB 0.944 41.966 42.059 -1.729 0.000 1.214 75 L HN 0.800 nan 8.230 nan 0.000 0.426 76 H N 4.524 123.402 119.070 -0.320 0.000 2.529 76 H HA 0.640 5.196 4.556 0.000 0.000 0.348 76 H C -1.176 174.094 175.328 -0.096 0.000 1.079 76 H CA -0.560 55.375 56.048 -0.188 0.000 1.198 76 H CB 1.087 30.779 29.762 -0.116 0.000 1.521 76 H HN 0.561 nan 8.280 nan 0.000 0.514 77 I N 4.716 124.939 120.570 -0.579 0.000 2.441 77 I HA 0.333 4.503 4.170 0.000 0.000 0.295 77 I C -0.193 175.666 176.117 -0.431 0.000 0.994 77 I CA -0.738 60.380 61.300 -0.304 0.000 1.144 77 I CB 2.044 39.951 38.000 -0.156 0.000 1.314 77 I HN 0.548 nan 8.210 nan 0.000 0.445 78 T N 2.914 117.336 114.554 -0.220 0.000 2.952 78 T HA 0.511 4.861 4.350 0.000 0.000 0.286 78 T C 0.518 175.157 174.700 -0.102 0.000 1.024 78 T CA -0.405 61.608 62.100 -0.145 0.000 1.029 78 T CB 1.654 70.485 68.868 -0.061 0.000 1.094 78 T HN 0.827 nan 8.240 nan 0.000 0.515 79 A N 2.112 124.891 122.820 -0.069 0.000 2.151 79 A HA -0.080 4.240 4.320 0.000 0.000 0.271 79 A C 0.863 178.418 177.584 -0.049 0.000 1.348 79 A CA 0.487 52.494 52.037 -0.050 0.000 0.763 79 A CB -2.202 16.771 19.000 -0.044 0.000 1.117 79 A HN 1.337 nan 8.150 nan 0.000 0.342 80 S N 0.583 116.257 115.700 -0.044 0.000 2.549 80 S HA 0.433 4.903 4.470 0.000 0.000 0.286 80 S C 0.153 174.754 174.600 0.002 0.000 1.314 80 S CA 0.175 58.365 58.200 -0.016 0.000 1.062 80 S CB 0.751 63.941 63.200 -0.017 0.000 0.865 80 S HN 1.030 nan 8.310 nan 0.000 0.498 81 Q N 2.513 122.325 119.800 0.021 0.000 2.297 81 Q HA 0.478 4.818 4.340 0.000 0.000 0.269 81 Q C 0.738 176.769 176.000 0.052 0.000 1.051 81 Q CA -1.099 54.720 55.803 0.026 0.000 0.869 81 Q CB 0.946 29.692 28.738 0.013 0.000 1.346 81 Q HN 0.602 nan 8.270 nan 0.000 0.457 82 L N 0.765 122.016 121.223 0.047 0.000 2.137 82 L HA -0.276 4.064 4.340 0.000 0.000 0.213 82 L C 2.602 179.514 176.870 0.071 0.000 1.085 82 L CA 1.854 56.732 54.840 0.063 0.000 0.760 82 L CB -0.641 41.445 42.059 0.044 0.000 0.893 82 L HN 0.903 nan 8.230 nan 0.000 0.434 83 S N -0.217 115.520 115.700 0.062 0.000 2.420 83 S HA -0.223 4.247 4.470 0.000 0.000 0.237 83 S C 1.519 176.181 174.600 0.103 0.000 1.023 83 S CA 1.761 60.003 58.200 0.070 0.000 0.991 83 S CB -0.302 62.933 63.200 0.059 0.000 0.792 83 S HN 0.455 nan 8.310 nan 0.000 0.488 84 D N 1.292 121.775 120.400 0.139 0.000 2.317 84 D HA 0.071 4.711 4.640 0.000 0.000 0.211 84 D C 0.377 176.798 176.300 0.200 0.000 0.966 84 D CA 0.328 54.464 54.000 0.227 0.000 0.876 84 D CB -0.411 40.549 40.800 0.266 0.000 0.927 84 D HN 0.340 nan 8.370 nan 0.000 0.519 85 S N 0.983 116.763 115.700 0.132 0.000 2.780 85 S HA 0.314 4.784 4.470 0.000 0.000 0.339 85 S C 0.301 174.937 174.600 0.059 0.000 1.183 85 S CA -0.148 58.117 58.200 0.109 0.000 1.358 85 S CB -0.106 63.156 63.200 0.103 0.000 1.167 85 S HN 0.325 nan 8.310 nan 0.000 0.556 86 A N 2.553 125.398 122.820 0.041 0.000 2.599 86 A HA 0.748 5.068 4.320 0.000 0.000 0.290 86 A C -0.265 177.254 177.584 -0.108 0.000 1.101 86 A CA -0.770 51.196 52.037 -0.118 0.000 0.674 86 A CB 0.954 19.752 19.000 -0.337 0.000 1.277 86 A HN 0.505 nan 8.150 nan 0.000 0.419 87 S N -0.321 115.310 115.700 -0.114 0.000 2.523 87 S HA 0.609 5.079 4.470 0.000 0.000 0.275 87 S C -1.278 173.246 174.600 -0.128 0.000 1.281 87 S CA 0.048 58.238 58.200 -0.017 0.000 1.050 87 S CB -0.167 63.045 63.200 0.022 0.000 0.937 87 S HN 0.443 nan 8.310 nan 0.000 0.492 88 Y N 4.389 124.757 120.300 0.113 0.000 2.328 88 Y HA 0.528 5.078 4.550 0.000 0.000 0.337 88 Y C 0.190 176.247 175.900 0.262 0.000 0.966 88 Y CA -0.749 57.458 58.100 0.178 0.000 1.136 88 Y CB 1.101 39.641 38.460 0.133 0.000 1.170 88 Y HN 0.515 nan 8.280 nan 0.000 0.470 89 I N 3.191 123.985 120.570 0.373 0.000 2.460 89 I HA 0.356 4.526 4.170 0.000 0.000 0.298 89 I C -0.580 175.546 176.117 0.014 0.000 0.989 89 I CA -0.799 60.635 61.300 0.223 0.000 1.173 89 I CB 1.459 39.603 38.000 0.239 0.000 1.338 89 I HN 0.566 nan 8.210 nan 0.000 0.456 90 c N 7.782 126.221 118.600 -0.268 0.000 2.298 90 c HA 0.762 5.332 4.570 0.000 0.000 0.323 90 c C -0.090 173.669 174.090 -0.551 0.000 1.284 90 c CA -0.374 55.492 56.329 -0.770 0.000 1.577 90 c CB 0.146 41.991 42.510 -1.108 0.000 2.249 90 c HN 0.661 nan 8.230 nan 0.000 0.497 91 V N 6.759 126.259 119.914 -0.689 0.000 2.769 91 V HA 0.918 5.038 4.120 0.000 0.000 0.312 91 V C -0.966 174.833 176.094 -0.492 0.000 1.061 91 V CA -0.285 61.611 62.300 -0.673 0.000 0.931 91 V CB 1.954 33.130 31.823 -1.078 0.000 1.010 91 V HN 0.718 nan 8.190 nan 0.000 0.433 92 V N 3.984 123.690 119.914 -0.346 0.000 2.604 92 V HA 0.683 4.803 4.120 0.000 0.000 0.305 92 V C 0.030 176.037 176.094 -0.145 0.000 1.043 92 V CA -0.128 62.038 62.300 -0.222 0.000 0.888 92 V CB 1.862 33.590 31.823 -0.158 0.000 0.995 92 V HN 1.142 nan 8.190 nan 0.000 0.429 93 S N 1.467 117.041 115.700 -0.211 0.000 2.472 93 S HA 0.384 4.854 4.470 0.000 0.000 0.303 93 S C 0.431 174.937 174.600 -0.157 0.000 1.099 93 S CA -0.474 57.641 58.200 -0.141 0.000 1.077 93 S CB 1.414 64.510 63.200 -0.173 0.000 1.031 93 S HN 0.946 nan 8.310 nan 0.000 0.487 94 D N 3.211 123.604 120.400 -0.012 0.000 2.340 94 D HA 0.125 4.765 4.640 0.000 0.000 0.220 94 D C 0.278 176.543 176.300 -0.058 0.000 1.039 94 D CA 0.246 54.234 54.000 -0.020 0.000 0.866 94 D CB 0.203 41.071 40.800 0.113 0.000 0.913 94 D HN 0.199 nan 8.370 nan 0.000 0.523 95 R N -0.698 119.756 120.500 -0.077 0.000 2.795 95 R HA 0.590 4.930 4.340 0.000 0.000 0.275 95 R C 0.639 176.879 176.300 -0.101 0.000 0.981 95 R CA -0.630 55.425 56.100 -0.076 0.000 0.917 95 R CB 1.300 31.575 30.300 -0.041 0.000 1.202 95 R HN 0.009 nan 8.270 nan 0.000 0.469 96 G N 0.251 108.998 108.800 -0.090 0.000 3.424 96 G HA2 0.133 4.093 3.960 0.000 0.000 0.263 96 G HA3 0.133 4.093 3.960 0.000 0.000 0.263 96 G C -0.077 174.790 174.900 -0.055 0.000 1.310 96 G CA 0.285 45.335 45.100 -0.083 0.000 1.089 96 G HN 0.531 nan 8.290 nan 0.000 0.534 97 S N -2.566 113.105 115.700 -0.048 0.000 2.672 97 S HA 0.392 4.862 4.470 0.000 0.000 0.271 97 S C 0.892 175.476 174.600 -0.027 0.000 1.171 97 S CA 0.273 58.454 58.200 -0.031 0.000 0.817 97 S CB 0.900 64.085 63.200 -0.025 0.000 1.150 97 S HN 0.261 nan 8.310 nan 0.000 0.478 98 T N -0.608 113.936 114.554 -0.017 0.000 3.163 98 T HA 0.091 4.441 4.350 0.000 0.000 0.260 98 T C 1.377 176.070 174.700 -0.011 0.000 1.156 98 T CA 0.753 62.846 62.100 -0.011 0.000 1.072 98 T CB -0.620 68.245 68.868 -0.004 0.000 0.937 98 T HN 0.512 nan 8.240 nan 0.000 0.528 99 L N 0.861 122.075 121.223 -0.014 0.000 2.478 99 L HA 0.348 4.688 4.340 0.000 0.000 0.223 99 L C 1.570 178.432 176.870 -0.013 0.000 1.140 99 L CA 0.003 54.836 54.840 -0.012 0.000 0.842 99 L CB -0.544 41.508 42.059 -0.012 0.000 0.953 99 L HN 0.425 nan 8.230 nan 0.000 0.452 104 L N 3.762 124.857 121.223 -0.213 0.000 2.333 104 L HA 0.543 4.883 4.340 0.000 0.000 0.280 104 L C -1.206 175.461 176.870 -0.338 0.000 1.004 104 L CA -0.781 53.925 54.840 -0.222 0.000 0.820 104 L CB 1.407 43.338 42.059 -0.213 0.000 1.247 104 L HN 0.533 nan 8.230 nan 0.000 0.416 105 Y N 2.688 122.838 120.300 -0.251 0.000 2.331 105 Y HA 0.471 5.021 4.550 -0.000 0.000 0.338 105 Y C -0.371 175.370 175.900 -0.264 0.000 0.976 105 Y CA -0.518 57.505 58.100 -0.128 0.000 1.137 105 Y CB 1.086 39.503 38.460 -0.073 0.000 1.172 105 Y HN 0.273 nan 8.280 nan 0.000 0.478 106 F N 1.388 121.364 119.950 0.044 0.000 2.421 106 F HA 0.640 5.167 4.527 0.000 0.000 0.337 106 F C 0.987 176.787 175.800 0.000 0.000 1.105 106 F CA -0.840 57.151 58.000 -0.014 0.000 1.049 106 F CB 1.378 40.370 39.000 -0.014 0.000 1.139 106 F HN 0.585 nan 8.300 nan 0.000 0.479 107 G N 1.733 110.610 108.800 0.130 0.000 2.562 107 G HA2 0.275 4.235 3.960 0.000 0.000 0.275 107 G HA3 0.275 4.235 3.960 0.000 0.000 0.275 107 G C 0.574 175.544 174.900 0.116 0.000 1.196 107 G CA -0.697 44.456 45.100 0.088 0.000 0.908 107 G HN 0.738 nan 8.290 nan 0.000 0.524 108 R N -0.070 120.483 120.500 0.089 0.000 2.316 108 R HA 0.198 4.538 4.340 0.000 0.000 0.202 108 R C 1.424 177.780 176.300 0.092 0.000 1.029 108 R CA 0.709 56.857 56.100 0.081 0.000 1.018 108 R CB -0.329 30.009 30.300 0.064 0.000 0.888 108 R HN 0.964 nan 8.270 nan 0.000 0.471 109 G N 0.172 109.040 108.800 0.112 0.000 2.814 109 G HA2 -0.228 3.732 3.960 0.000 0.000 0.677 109 G HA3 -0.228 3.732 3.960 0.000 0.000 0.677 109 G C -0.636 174.355 174.900 0.152 0.000 1.429 109 G CA -0.645 44.545 45.100 0.150 0.000 0.868 109 G HN 0.128 nan 8.290 nan 0.000 0.553 110 T N 0.990 115.665 114.554 0.201 0.000 2.841 110 T HA 0.518 4.868 4.350 0.000 0.000 0.285 110 T C -0.047 174.763 174.700 0.183 0.000 0.991 110 T CA -0.319 61.884 62.100 0.171 0.000 0.966 110 T CB 1.725 70.698 68.868 0.174 0.000 0.962 110 T HN 0.719 nan 8.240 nan 0.000 0.438 111 Q N 3.109 122.981 119.800 0.119 0.000 2.389 111 Q HA 0.453 4.793 4.340 0.000 0.000 0.244 111 Q C -0.981 175.073 176.000 0.091 0.000 1.056 111 Q CA -0.441 55.424 55.803 0.103 0.000 0.908 111 Q CB 0.074 28.851 28.738 0.064 0.000 1.273 111 Q HN 0.580 nan 8.270 nan 0.000 0.471 112 L N 3.467 124.783 121.223 0.156 0.000 2.305 112 L HA 0.536 4.876 4.340 0.000 0.000 0.281 112 L C -0.793 176.114 176.870 0.062 0.000 1.085 112 L CA 0.387 55.291 54.840 0.107 0.000 0.813 112 L CB 1.402 43.579 42.059 0.196 0.000 1.157 112 L HN 0.530 nan 8.230 nan 0.000 0.436 113 T N 4.668 119.196 114.554 -0.043 0.000 2.815 113 T HA 0.445 4.795 4.350 0.000 0.000 0.289 113 T C -0.553 174.060 174.700 -0.144 0.000 1.000 113 T CA -0.430 61.618 62.100 -0.087 0.000 0.958 113 T CB 1.224 69.972 68.868 -0.200 0.000 0.944 113 T HN 0.310 nan 8.240 nan 0.000 0.442 114 V N 4.308 124.219 119.914 -0.004 0.000 2.383 114 V HA 0.374 4.494 4.120 0.000 0.000 0.275 114 V C -0.486 175.725 176.094 0.195 0.000 1.036 114 V CA -0.891 61.431 62.300 0.037 0.000 0.889 114 V CB 0.524 32.388 31.823 0.069 0.000 0.985 114 V HN 0.734 nan 8.190 nan 0.000 0.459 115 W N 5.972 127.275 121.300 0.004 0.000 2.436 115 W HA 0.519 5.179 4.660 0.000 0.000 0.347 115 W C -2.094 174.405 176.519 -0.034 0.000 1.136 115 W CA -2.718 54.620 57.345 -0.011 0.000 1.286 115 W CB 0.793 30.252 29.460 -0.002 0.000 1.253 115 W HN 0.284 nan 8.180 nan 0.000 0.617 116 P HA -0.008 nan 4.420 nan 0.000 0.274 116 P C -0.415 176.887 177.300 0.004 0.000 1.237 116 P CA -0.013 63.091 63.100 0.008 0.000 0.793 116 P CB 1.204 32.839 31.700 -0.109 0.000 0.977 117 D N 1.949 122.332 120.400 -0.028 0.000 2.485 117 D HA 0.279 4.919 4.640 0.000 0.000 0.221 117 D C -0.410 175.843 176.300 -0.079 0.000 1.112 117 D CA -0.422 53.560 54.000 -0.030 0.000 0.911 117 D CB -0.258 40.533 40.800 -0.014 0.000 1.019 117 D HN 0.203 nan 8.370 nan 0.000 0.516 118 I N 4.223 124.733 120.570 -0.100 0.000 2.281 118 I HA 0.057 4.227 4.170 0.000 0.000 0.293 118 I C 1.650 177.717 176.117 -0.083 0.000 1.085 118 I CA -0.346 60.870 61.300 -0.140 0.000 1.257 118 I CB 1.309 39.188 38.000 -0.201 0.000 1.430 118 I HN 0.113 nan 8.210 nan 0.000 0.489 119 Q N 3.239 122.999 119.800 -0.066 0.000 2.269 119 Q HA 0.129 4.469 4.340 0.000 0.000 0.201 119 Q C 0.137 176.123 176.000 -0.022 0.000 0.946 119 Q CA 0.911 56.694 55.803 -0.032 0.000 0.877 119 Q CB 0.174 28.899 28.738 -0.021 0.000 0.963 119 Q HN 0.581 nan 8.270 nan 0.000 0.472 120 N N 2.057 120.740 118.700 -0.028 0.000 2.706 120 N HA 0.240 4.980 4.740 0.000 0.000 0.240 120 N C -2.464 173.038 175.510 -0.014 0.000 1.039 120 N CA -0.877 52.172 53.050 -0.002 0.000 0.888 120 N CB 1.803 40.312 38.487 0.036 0.000 1.128 120 N HN 0.079 nan 8.380 nan 0.000 0.512 121 P HA 0.324 nan 4.420 nan 0.000 0.279 121 P C -0.741 176.558 177.300 -0.002 0.000 1.252 121 P CA -0.121 62.962 63.100 -0.027 0.000 0.811 121 P CB 1.471 33.163 31.700 -0.014 0.000 1.035 122 D N 0.837 121.235 120.400 -0.004 0.000 3.118 122 D HA 0.256 4.896 4.640 0.000 0.000 0.259 122 D C -2.743 173.559 176.300 0.002 0.000 1.292 122 D CA -1.449 52.556 54.000 0.008 0.000 0.784 122 D CB 0.057 40.873 40.800 0.026 0.000 1.413 122 D HN 0.056 nan 8.370 nan 0.000 0.583 123 P HA 0.521 nan 4.420 nan 0.000 0.271 123 P C -0.988 176.279 177.300 -0.056 0.000 1.216 123 P CA -0.208 62.869 63.100 -0.038 0.000 0.771 123 P CB 1.424 33.156 31.700 0.053 0.000 0.864 124 A N 2.410 125.128 122.820 -0.170 0.000 2.612 124 A HA 0.613 4.933 4.320 0.000 0.000 0.293 124 A C -1.568 175.738 177.584 -0.462 0.000 1.075 124 A CA -0.540 51.280 52.037 -0.361 0.000 0.680 124 A CB 1.270 20.003 19.000 -0.445 0.000 1.279 124 A HN 0.246 nan 8.150 nan 0.000 0.411 125 V N 1.958 121.488 119.914 -0.639 0.000 2.349 125 V HA 0.440 4.560 4.120 0.000 0.000 0.284 125 V C -1.531 174.420 176.094 -0.238 0.000 1.014 125 V CA -0.311 61.814 62.300 -0.292 0.000 0.826 125 V CB 0.504 32.245 31.823 -0.137 0.000 1.009 125 V HN 0.695 nan 8.190 nan 0.000 0.431 126 Y N 2.424 122.826 120.300 0.170 0.000 2.341 126 Y HA 0.531 5.081 4.550 0.000 0.000 0.337 126 Y C 0.432 176.436 175.900 0.174 0.000 1.014 126 Y CA -0.751 57.441 58.100 0.153 0.000 1.111 126 Y CB 1.475 40.018 38.460 0.139 0.000 1.194 126 Y HN 0.623 nan 8.280 nan 0.000 0.462 127 Q N 3.783 123.760 119.800 0.296 0.000 2.314 127 Q HA 0.374 4.714 4.340 0.000 0.000 0.257 127 Q C -1.389 174.733 176.000 0.203 0.000 0.975 127 Q CA -0.290 55.652 55.803 0.231 0.000 0.933 127 Q CB 0.434 29.275 28.738 0.171 0.000 1.195 127 Q HN 0.682 nan 8.270 nan 0.000 0.426 128 L N 4.850 126.190 121.223 0.195 0.000 2.331 128 L HA 0.385 4.725 4.340 0.000 0.000 0.278 128 L C 0.600 177.536 176.870 0.111 0.000 1.106 128 L CA -0.419 54.504 54.840 0.139 0.000 0.824 128 L CB 0.710 42.847 42.059 0.130 0.000 1.142 128 L HN 0.702 nan 8.230 nan 0.000 0.443 129 R N 1.211 121.760 120.500 0.081 0.000 2.734 129 R HA 0.023 4.363 4.340 0.000 0.000 0.266 129 R C -0.597 175.736 176.300 0.056 0.000 1.044 129 R CA -0.664 55.476 56.100 0.066 0.000 1.128 129 R CB 0.252 30.581 30.300 0.048 0.000 1.010 129 R HN 0.486 nan 8.270 nan 0.000 0.461 130 D N 0.715 121.146 120.400 0.052 0.000 2.533 130 D HA -0.077 4.563 4.640 0.000 0.000 0.236 130 D C 0.023 176.337 176.300 0.023 0.000 1.137 130 D CA 0.600 54.624 54.000 0.041 0.000 0.867 130 D CB 0.534 41.357 40.800 0.039 0.000 1.170 130 D HN 0.274 nan 8.370 nan 0.000 0.474 131 S N 2.422 118.129 115.700 0.011 0.000 2.670 131 S HA -0.089 4.381 4.470 0.000 0.000 0.308 131 S C 1.368 175.969 174.600 0.002 0.000 1.232 131 S CA -0.214 57.984 58.200 -0.002 0.000 1.126 131 S CB 0.066 63.254 63.200 -0.020 0.000 0.897 131 S HN 0.321 nan 8.310 nan 0.000 0.508 132 K N 3.223 123.625 120.400 0.003 0.000 2.081 132 K HA -0.225 4.095 4.320 0.000 0.000 0.222 132 K C 2.170 178.772 176.600 0.005 0.000 1.055 132 K CA 2.436 58.726 56.287 0.005 0.000 0.954 132 K CB -0.599 31.903 32.500 0.003 0.000 0.732 132 K HN 0.699 nan 8.250 nan 0.000 0.458 133 S N 0.345 116.045 115.700 -0.000 0.000 2.406 133 S HA -0.059 4.411 4.470 0.000 0.000 0.228 133 S C 1.387 175.987 174.600 0.001 0.000 1.020 133 S CA 0.357 58.556 58.200 -0.000 0.000 0.965 133 S CB 0.059 63.255 63.200 -0.005 0.000 0.798 133 S HN 0.307 nan 8.310 nan 0.000 0.488 134 S N 1.453 117.152 115.700 -0.001 0.000 2.602 134 S HA 0.124 4.594 4.470 0.000 0.000 0.257 134 S C 0.351 174.960 174.600 0.015 0.000 1.250 134 S CA 0.316 58.517 58.200 0.002 0.000 0.986 134 S CB 0.368 63.562 63.200 -0.009 0.000 1.040 134 S HN 0.521 nan 8.310 nan 0.000 0.562 135 D N -1.494 118.920 120.400 0.023 0.000 2.523 135 D HA 0.212 4.852 4.640 0.000 0.000 0.269 135 D C -0.240 176.091 176.300 0.051 0.000 1.374 135 D CA -0.315 53.706 54.000 0.035 0.000 0.820 135 D CB -0.332 40.488 40.800 0.033 0.000 1.211 135 D HN 0.248 nan 8.370 nan 0.000 0.502 136 K N 0.372 120.801 120.400 0.049 0.000 2.276 136 K HA 0.343 4.663 4.320 0.000 0.000 0.259 136 K C -0.243 176.417 176.600 0.100 0.000 1.001 136 K CA -0.048 56.283 56.287 0.075 0.000 0.927 136 K CB 0.871 33.406 32.500 0.058 0.000 0.969 136 K HN 0.009 nan 8.250 nan 0.000 0.490 137 S N 1.517 117.304 115.700 0.144 0.000 2.498 137 S HA 0.358 4.828 4.470 0.000 0.000 0.317 137 S C -1.086 173.681 174.600 0.277 0.000 1.090 137 S CA -0.812 57.513 58.200 0.209 0.000 1.089 137 S CB 0.826 64.192 63.200 0.277 0.000 0.997 137 S HN 0.262 nan 8.310 nan 0.000 0.470 138 V N 5.103 125.176 119.914 0.265 0.000 2.448 138 V HA 0.450 4.570 4.120 0.000 0.000 0.295 138 V C -0.186 176.113 176.094 0.343 0.000 1.025 138 V CA -0.759 61.729 62.300 0.313 0.000 0.859 138 V CB 1.198 33.146 31.823 0.209 0.000 0.988 138 V HN 1.001 nan 8.190 nan 0.000 0.431 139 c N 5.853 124.703 118.600 0.417 0.000 2.341 139 c HA 0.664 5.234 4.570 0.000 0.000 0.338 139 c C -0.038 174.355 174.090 0.505 0.000 1.257 139 c CA -0.604 55.971 56.329 0.411 0.000 1.883 139 c CB 0.901 43.621 42.510 0.349 0.000 2.334 139 c HN 0.733 nan 8.230 nan 0.000 0.524 140 L N 4.398 125.910 121.223 0.481 0.000 2.316 140 L HA 0.580 4.920 4.340 0.000 0.000 0.280 140 L C -0.863 176.271 176.870 0.440 0.000 1.006 140 L CA -0.194 54.927 54.840 0.468 0.000 0.836 140 L CB 0.293 42.577 42.059 0.375 0.000 1.221 140 L HN 0.598 nan 8.230 nan 0.000 0.418 141 F N 4.715 124.750 119.950 0.143 0.000 2.420 141 F HA 0.703 5.230 4.527 0.000 0.000 0.352 141 F C 0.189 176.052 175.800 0.105 0.000 1.108 141 F CA 0.171 58.041 58.000 -0.216 0.000 1.162 141 F CB 1.099 39.450 39.000 -1.082 0.000 1.118 141 F HN 0.653 nan 8.300 nan 0.000 0.510 142 T N 3.369 117.785 114.554 -0.229 0.000 2.762 142 T HA 0.322 4.672 4.350 0.000 0.000 0.301 142 T C -0.998 173.589 174.700 -0.188 0.000 1.299 142 T CA -0.322 61.714 62.100 -0.107 0.000 1.005 142 T CB 1.051 69.973 68.868 0.090 0.000 1.377 142 T HN 0.549 nan 8.240 nan 0.000 0.504 143 D N -0.005 120.241 120.400 -0.256 0.000 2.983 143 D HA -0.139 4.501 4.640 0.000 0.000 0.225 143 D C -0.153 176.000 176.300 -0.246 0.000 1.174 143 D CA 1.587 55.459 54.000 -0.214 0.000 0.831 143 D CB -1.983 38.818 40.800 0.001 0.000 1.104 143 D HN 0.503 nan 8.370 nan 0.000 0.421 144 F N 0.052 119.762 119.950 -0.400 0.000 2.375 144 F HA 0.489 5.016 4.527 0.000 0.000 0.333 144 F C 1.042 176.699 175.800 -0.239 0.000 1.104 144 F CA -1.351 56.449 58.000 -0.333 0.000 1.149 144 F CB 0.711 39.432 39.000 -0.465 0.000 1.190 144 F HN -0.183 nan 8.300 nan 0.000 0.533 145 D N 0.811 121.183 120.400 -0.047 0.000 2.380 145 D HA 0.058 4.698 4.640 0.000 0.000 0.254 145 D C 0.770 177.023 176.300 -0.079 0.000 1.288 145 D CA -0.494 53.443 54.000 -0.105 0.000 1.008 145 D CB 0.498 41.278 40.800 -0.034 0.000 1.099 145 D HN 0.554 nan 8.370 nan 0.000 0.537 146 S N -1.359 114.289 115.700 -0.086 0.000 2.453 146 S HA -0.151 4.319 4.470 0.000 0.000 0.231 146 S C 1.628 176.213 174.600 -0.026 0.000 1.005 146 S CA 0.614 58.744 58.200 -0.117 0.000 0.949 146 S CB -0.271 62.952 63.200 0.038 0.000 0.774 146 S HN 0.528 nan 8.310 nan 0.000 0.510 147 Q N 1.028 120.870 119.800 0.069 0.000 2.124 147 Q HA -0.084 4.256 4.340 0.000 0.000 0.202 147 Q C -0.041 176.015 176.000 0.093 0.000 0.977 147 Q CA 0.896 56.765 55.803 0.110 0.000 0.850 147 Q CB -0.202 28.592 28.738 0.094 0.000 0.901 147 Q HN 0.408 nan 8.270 nan 0.000 0.429 148 T N 2.597 117.211 114.554 0.099 0.000 2.919 148 T HA 0.177 4.527 4.350 0.000 0.000 0.302 148 T C -0.206 174.518 174.700 0.041 0.000 1.031 148 T CA -0.415 61.734 62.100 0.083 0.000 1.127 148 T CB 0.518 69.454 68.868 0.113 0.000 0.952 148 T HN 0.393 nan 8.240 nan 0.000 0.540 149 N N 0.247 118.951 118.700 0.008 0.000 2.242 149 N HA 0.438 5.178 4.740 0.000 0.000 0.292 149 N C -1.525 173.978 175.510 -0.012 0.000 1.125 149 N CA -1.027 52.028 53.050 0.008 0.000 0.783 149 N CB 1.029 39.553 38.487 0.062 0.000 1.558 149 N HN 0.294 nan 8.380 nan 0.000 0.472 150 V N 0.561 120.482 119.914 0.012 0.000 2.432 150 V HA 0.439 4.559 4.120 0.000 0.000 0.275 150 V C 0.453 176.581 176.094 0.057 0.000 1.043 150 V CA -0.464 61.843 62.300 0.010 0.000 0.925 150 V CB 0.879 32.741 31.823 0.065 0.000 0.985 150 V HN 0.821 nan 8.190 nan 0.000 0.466 151 S N 3.346 119.071 115.700 0.041 0.000 2.646 151 S HA 0.468 4.938 4.470 0.000 0.000 0.276 151 S C -0.264 174.367 174.600 0.051 0.000 1.222 151 S CA -0.512 57.716 58.200 0.045 0.000 1.014 151 S CB 1.443 64.658 63.200 0.025 0.000 0.991 151 S HN 0.790 nan 8.310 nan 0.000 0.533 152 Q N 1.371 121.193 119.800 0.036 0.000 2.299 152 Q HA 0.418 4.758 4.340 0.000 0.000 0.246 152 Q C -0.035 175.955 176.000 -0.017 0.000 0.935 152 Q CA 0.131 55.943 55.803 0.016 0.000 0.887 152 Q CB 1.240 29.987 28.738 0.015 0.000 1.223 152 Q HN 0.646 nan 8.270 nan 0.000 0.439 153 S N 1.397 117.064 115.700 -0.055 0.000 2.686 153 S HA 0.487 4.957 4.470 0.000 0.000 0.270 153 S C -0.175 174.366 174.600 -0.097 0.000 1.194 153 S CA -0.342 57.807 58.200 -0.086 0.000 0.990 153 S CB 0.954 64.076 63.200 -0.130 0.000 1.029 153 S HN 0.646 nan 8.310 nan 0.000 0.560 154 K N -0.226 120.111 120.400 -0.106 0.000 3.224 154 K HA 0.290 4.610 4.320 0.000 0.000 0.302 154 K C -0.303 176.206 176.600 -0.152 0.000 0.977 154 K CA 0.663 56.880 56.287 -0.117 0.000 1.343 154 K CB -0.311 32.145 32.500 -0.074 0.000 3.431 154 K HN 0.735 nan 8.250 nan 0.000 1.096 155 D N -0.343 119.988 120.400 -0.115 0.000 3.061 155 D HA -0.306 4.334 4.640 0.000 0.000 0.220 155 D C 0.222 176.431 176.300 -0.153 0.000 1.184 155 D CA 1.724 55.654 54.000 -0.116 0.000 0.922 155 D CB -1.609 39.127 40.800 -0.107 0.000 1.119 155 D HN 0.464 nan 8.370 nan 0.000 0.400 156 S N -1.696 113.892 115.700 -0.187 0.000 2.868 156 S HA -0.362 4.108 4.470 0.000 0.000 0.270 156 S C 0.507 174.887 174.600 -0.367 0.000 1.300 156 S CA 1.937 60.013 58.200 -0.206 0.000 1.362 156 S CB -1.473 61.668 63.200 -0.099 0.000 1.685 156 S HN 0.675 nan 8.310 nan 0.000 0.682 157 D N -0.237 119.908 120.400 -0.424 0.000 2.433 157 D HA 0.380 5.021 4.640 0.000 0.000 0.211 157 D C -0.362 175.498 176.300 -0.733 0.000 1.114 157 D CA 0.336 54.038 54.000 -0.496 0.000 0.837 157 D CB 1.105 41.760 40.800 -0.242 0.000 0.984 157 D HN 0.308 nan 8.370 nan 0.000 0.505 158 V N 1.563 121.015 119.914 -0.770 0.000 2.409 158 V HA 0.355 4.475 4.120 0.000 0.000 0.291 158 V C -1.001 174.570 176.094 -0.872 0.000 1.020 158 V CA -0.849 61.001 62.300 -0.749 0.000 0.848 158 V CB 0.956 32.552 31.823 -0.378 0.000 0.990 158 V HN 0.008 nan 8.190 nan 0.000 0.430 159 Y N 5.010 124.884 120.300 -0.710 0.000 2.360 159 Y HA 0.752 5.302 4.550 0.000 0.000 0.337 159 Y C 0.115 175.570 175.900 -0.742 0.000 1.039 159 Y CA -0.802 56.781 58.100 -0.862 0.000 1.109 159 Y CB 1.699 39.238 38.460 -1.535 0.000 1.201 159 Y HN 0.417 nan 8.280 nan 0.000 0.458 160 I N 2.400 122.806 120.570 -0.274 0.000 2.569 160 I HA 0.307 4.477 4.170 0.000 0.000 0.290 160 I C -0.355 175.801 176.117 0.064 0.000 1.088 160 I CA -0.847 60.420 61.300 -0.056 0.000 1.047 160 I CB 2.522 40.532 38.000 0.016 0.000 1.237 160 I HN 0.656 nan 8.210 nan 0.000 0.421 161 T N -0.070 114.613 114.554 0.214 0.000 2.881 161 T HA 0.328 4.678 4.350 0.000 0.000 0.278 161 T C -0.196 174.637 174.700 0.222 0.000 0.982 161 T CA -0.705 61.538 62.100 0.239 0.000 0.989 161 T CB 1.888 70.947 68.868 0.319 0.000 1.058 161 T HN 0.417 nan 8.240 nan 0.000 0.529 162 D N 0.201 120.713 120.400 0.187 0.000 2.398 162 D HA 0.184 4.824 4.640 0.000 0.000 0.247 162 D C 0.201 176.614 176.300 0.188 0.000 1.227 162 D CA -0.525 53.579 54.000 0.173 0.000 0.980 162 D CB 0.857 41.746 40.800 0.148 0.000 1.106 162 D HN 0.731 nan 8.370 nan 0.000 0.493 163 K N -0.598 119.907 120.400 0.175 0.000 2.326 163 K HA 0.339 4.660 4.320 0.000 0.000 0.275 163 K C -0.629 176.017 176.600 0.075 0.000 1.018 163 K CA -0.649 55.742 56.287 0.173 0.000 0.962 163 K CB 0.907 33.528 32.500 0.200 0.000 0.953 163 K HN 0.220 nan 8.250 nan 0.000 0.475 164 C N 3.040 122.362 119.300 0.036 0.000 2.535 164 C HA 0.450 4.910 4.460 0.000 0.000 0.319 164 C C -0.879 174.075 174.990 -0.060 0.000 1.171 164 C CA -0.567 58.458 59.018 0.012 0.000 1.394 164 C CB 1.023 28.796 27.740 0.056 0.000 1.990 164 C HN 0.704 nan 8.230 nan 0.000 0.466 165 V N 6.939 126.817 119.914 -0.060 0.000 2.407 165 V HA 0.457 4.577 4.120 0.000 0.000 0.278 165 V C 0.017 176.074 176.094 -0.062 0.000 1.037 165 V CA -0.372 61.869 62.300 -0.099 0.000 0.900 165 V CB 1.167 32.941 31.823 -0.081 0.000 0.983 165 V HN 0.830 nan 8.190 nan 0.000 0.459 166 L N 3.434 124.609 121.223 -0.081 0.000 2.333 166 L HA 0.751 5.091 4.340 0.000 0.000 0.280 166 L C -1.065 175.781 176.870 -0.041 0.000 1.004 166 L CA -0.323 54.494 54.840 -0.040 0.000 0.820 166 L CB 1.922 43.969 42.059 -0.019 0.000 1.247 166 L HN 0.575 nan 8.230 nan 0.000 0.416 167 D N 5.898 126.290 120.400 -0.013 0.000 2.441 167 D HA 0.328 4.968 4.640 0.000 0.000 0.231 167 D C -0.382 175.936 176.300 0.030 0.000 1.073 167 D CA -0.160 53.837 54.000 -0.006 0.000 0.850 167 D CB 1.301 42.096 40.800 -0.009 0.000 1.062 167 D HN 0.578 nan 8.370 nan 0.000 0.524 168 M N 4.416 124.060 119.600 0.074 0.000 3.213 168 M HA 0.193 4.673 4.480 0.000 0.000 0.275 168 M C 1.533 177.874 176.300 0.069 0.000 1.424 168 M CA -0.226 55.128 55.300 0.090 0.000 1.561 168 M CB 0.491 33.187 32.600 0.161 0.000 1.109 168 M HN 0.177 nan 8.290 nan 0.000 0.552 169 R N 0.487 121.010 120.500 0.038 0.000 2.096 169 R HA -0.144 4.196 4.340 0.000 0.000 0.240 169 R C 2.052 178.368 176.300 0.026 0.000 1.139 169 R CA 1.998 58.114 56.100 0.027 0.000 0.952 169 R CB -0.493 29.816 30.300 0.015 0.000 0.854 169 R HN 0.637 nan 8.270 nan 0.000 0.436 170 S N -0.617 115.096 115.700 0.021 0.000 2.660 170 S HA 0.030 4.500 4.470 0.000 0.000 0.228 170 S C 1.387 175.995 174.600 0.014 0.000 0.966 170 S CA 0.689 58.897 58.200 0.012 0.000 0.940 170 S CB 0.154 63.357 63.200 0.004 0.000 0.773 170 S HN 0.253 nan 8.310 nan 0.000 0.535 171 M N 0.444 120.063 119.600 0.032 0.000 2.241 171 M HA 0.243 4.723 4.480 0.000 0.000 0.374 171 M C -0.450 175.896 176.300 0.076 0.000 0.922 171 M CA 0.005 55.327 55.300 0.036 0.000 1.031 171 M CB 0.639 33.248 32.600 0.014 0.000 1.864 171 M HN 0.162 nan 8.290 nan 0.000 0.636 172 D N 1.782 122.228 120.400 0.075 0.000 2.904 172 D HA -0.246 4.394 4.640 0.000 0.000 0.231 172 D C -1.284 175.101 176.300 0.143 0.000 1.185 172 D CA 0.857 54.901 54.000 0.074 0.000 0.783 172 D CB -0.573 40.253 40.800 0.043 0.000 0.961 172 D HN 0.352 nan 8.370 nan 0.000 0.409 173 F N 1.386 121.317 119.950 -0.032 0.000 2.607 173 F HA 0.483 5.010 4.527 0.000 0.000 0.322 173 F C -0.945 174.826 175.800 -0.049 0.000 1.176 173 F CA -0.796 57.179 58.000 -0.041 0.000 0.977 173 F CB 1.165 40.139 39.000 -0.042 0.000 1.242 173 F HN -0.124 nan 8.300 nan 0.000 0.465 174 K N 3.344 123.338 120.400 -0.676 0.000 2.203 174 K HA 0.773 5.093 4.320 0.000 0.000 0.251 174 K C -1.142 174.985 176.600 -0.788 0.000 0.944 174 K CA -0.951 55.020 56.287 -0.527 0.000 0.829 174 K CB 2.084 34.401 32.500 -0.306 0.000 1.125 174 K HN 0.573 nan 8.250 nan 0.000 0.430 175 S N 1.522 116.938 115.700 -0.474 0.000 2.649 175 S HA 0.368 4.838 4.470 0.000 0.000 0.274 175 S C -0.826 173.553 174.600 -0.368 0.000 1.176 175 S CA -1.108 56.835 58.200 -0.428 0.000 0.988 175 S CB 0.795 63.870 63.200 -0.208 0.000 1.071 175 S HN 0.467 nan 8.310 nan 0.000 0.478 176 N N 2.046 120.405 118.700 -0.568 0.000 2.371 176 N HA 0.635 5.375 4.740 0.000 0.000 0.243 176 N C -0.266 174.884 175.510 -0.600 0.000 1.287 176 N CA 0.319 52.931 53.050 -0.729 0.000 0.911 176 N CB 1.222 38.897 38.487 -1.353 0.000 1.142 176 N HN 1.061 nan 8.380 nan 0.000 0.451 177 S N -1.776 113.754 115.700 -0.283 0.000 2.606 177 S HA 0.700 5.170 4.470 0.000 0.000 0.290 177 S C -1.482 173.272 174.600 0.257 0.000 1.103 177 S CA -1.110 57.137 58.200 0.077 0.000 0.870 177 S CB 0.643 63.874 63.200 0.052 0.000 1.077 177 S HN 0.687 nan 8.310 nan 0.000 0.448 178 A N 1.553 124.598 122.820 0.375 0.000 2.413 178 A HA 0.921 5.241 4.320 0.000 0.000 0.307 178 A C -0.983 176.877 177.584 0.460 0.000 1.087 178 A CA -0.959 51.304 52.037 0.377 0.000 0.750 178 A CB 1.823 21.053 19.000 0.383 0.000 1.296 178 A HN 1.427 nan 8.150 nan 0.000 0.423 179 V N 0.923 121.124 119.914 0.478 0.000 2.444 179 V HA 0.696 4.816 4.120 0.000 0.000 0.294 179 V C 0.262 176.709 176.094 0.589 0.000 1.022 179 V CA -0.257 62.359 62.300 0.528 0.000 0.850 179 V CB 1.250 33.324 31.823 0.418 0.000 0.992 179 V HN 1.283 nan 8.190 nan 0.000 0.426 180 A N 5.220 128.363 122.820 0.539 0.000 2.330 180 A HA 0.974 5.294 4.320 0.000 0.000 0.327 180 A C -1.135 176.686 177.584 0.395 0.000 1.155 180 A CA -0.560 51.645 52.037 0.280 0.000 0.803 180 A CB 1.065 19.982 19.000 -0.139 0.000 1.208 180 A HN 1.266 nan 8.150 nan 0.000 0.477 181 W N 1.118 122.394 121.300 -0.039 0.000 3.167 181 W HA 0.791 5.451 4.660 0.000 0.000 0.324 181 W C -0.770 175.460 176.519 -0.482 0.000 1.230 181 W CA -0.509 56.719 57.345 -0.194 0.000 1.184 181 W CB 1.049 30.498 29.460 -0.018 0.000 1.414 181 W HN 0.944 nan 8.180 nan 0.000 0.551 182 S N 0.861 116.251 115.700 -0.517 0.000 2.587 182 S HA 0.335 4.805 4.470 0.000 0.000 0.269 182 S C -1.048 173.435 174.600 -0.195 0.000 1.154 182 S CA -0.546 57.334 58.200 -0.533 0.000 0.824 182 S CB 0.957 63.508 63.200 -1.082 0.000 1.118 182 S HN 0.877 nan 8.310 nan 0.000 0.462 183 N N 1.630 120.285 118.700 -0.075 0.000 2.416 183 N HA 0.189 4.929 4.740 0.000 0.000 0.267 183 N C -0.674 174.844 175.510 0.014 0.000 1.294 183 N CA -0.537 52.521 53.050 0.014 0.000 0.891 183 N CB -0.092 38.430 38.487 0.059 0.000 1.238 183 N HN 0.668 nan 8.380 nan 0.000 0.508 184 K N -0.995 119.408 120.400 0.004 0.000 2.156 184 K HA 0.514 4.834 4.320 0.000 0.000 0.254 184 K C 0.300 176.951 176.600 0.086 0.000 0.950 184 K CA -0.729 55.580 56.287 0.036 0.000 0.849 184 K CB 1.649 34.158 32.500 0.015 0.000 1.100 184 K HN -0.211 nan 8.250 nan 0.000 0.434 185 S N 1.411 117.147 115.700 0.061 0.000 2.370 185 S HA -0.251 4.219 4.470 0.000 0.000 0.226 185 S C 1.449 176.089 174.600 0.066 0.000 1.033 185 S CA 1.981 60.217 58.200 0.060 0.000 1.011 185 S CB -0.550 62.670 63.200 0.034 0.000 0.852 185 S HN 0.983 nan 8.310 nan 0.000 0.457 186 D N 0.599 121.034 120.400 0.058 0.000 2.158 186 D HA -0.177 4.464 4.640 0.000 0.000 0.197 186 D C 0.509 176.845 176.300 0.060 0.000 0.995 186 D CA 0.617 54.642 54.000 0.042 0.000 0.846 186 D CB -0.266 40.552 40.800 0.031 0.000 0.941 186 D HN 0.349 nan 8.370 nan 0.000 0.456 187 F N 0.498 120.425 119.950 -0.039 0.000 2.541 187 F HA 0.390 4.917 4.527 0.000 0.000 0.378 187 F C 0.137 175.920 175.800 -0.027 0.000 1.068 187 F CA 0.055 58.027 58.000 -0.046 0.000 1.199 187 F CB 0.424 39.398 39.000 -0.044 0.000 1.091 187 F HN 0.086 nan 8.300 nan 0.000 0.555 188 A N 4.842 127.288 122.820 -0.624 0.000 2.532 188 A HA 0.430 4.750 4.320 0.000 0.000 0.290 188 A C 0.226 177.421 177.584 -0.647 0.000 1.143 188 A CA -0.606 51.157 52.037 -0.456 0.000 0.728 188 A CB 0.677 19.543 19.000 -0.225 0.000 1.317 188 A HN 0.885 nan 8.150 nan 0.000 0.414 189 c N -0.378 118.045 118.600 -0.295 0.000 2.457 189 c HA 0.139 4.709 4.570 0.000 0.000 0.278 189 c C 3.095 177.153 174.090 -0.053 0.000 1.309 189 c CA 1.525 57.772 56.329 -0.137 0.000 1.735 189 c CB -1.267 41.294 42.510 0.084 0.000 1.992 189 c HN 0.926 nan 8.230 nan 0.000 0.493 190 A N 1.754 124.492 122.820 -0.138 0.000 2.024 190 A HA -0.193 4.127 4.320 0.000 0.000 0.220 190 A C 1.638 179.037 177.584 -0.309 0.000 1.164 190 A CA 1.989 53.823 52.037 -0.339 0.000 0.643 190 A CB -0.733 18.015 19.000 -0.419 0.000 0.806 190 A HN 0.909 nan 8.150 nan 0.000 0.451 191 N N -1.474 117.059 118.700 -0.279 0.000 2.200 191 N HA 0.385 5.125 4.740 0.000 0.000 0.224 191 N C 1.299 176.636 175.510 -0.288 0.000 1.179 191 N CA 0.590 53.492 53.050 -0.247 0.000 0.877 191 N CB 0.375 38.729 38.487 -0.222 0.000 1.072 191 N HN 0.268 nan 8.380 nan 0.000 0.519 192 A N 1.763 124.349 122.820 -0.391 0.000 1.835 192 A HA -0.039 4.281 4.320 0.000 0.000 0.215 192 A C 0.740 178.042 177.584 -0.470 0.000 1.199 192 A CA 0.942 52.660 52.037 -0.532 0.000 0.615 192 A CB -0.908 17.667 19.000 -0.709 0.000 0.838 192 A HN 0.297 nan 8.150 nan 0.000 0.444 193 F N 0.488 120.380 119.950 -0.096 0.000 2.871 193 F HA 0.236 4.763 4.527 0.000 0.000 0.317 193 F C 1.063 176.771 175.800 -0.155 0.000 1.193 193 F CA -0.350 57.550 58.000 -0.166 0.000 1.311 193 F CB -0.484 38.297 39.000 -0.365 0.000 1.380 193 F HN 0.121 nan 8.300 nan 0.000 0.557 194 N N 0.284 118.965 118.700 -0.032 0.000 2.463 194 N HA -0.105 4.635 4.740 0.000 0.000 0.181 194 N C 1.823 177.310 175.510 -0.038 0.000 1.078 194 N CA 0.451 53.474 53.050 -0.046 0.000 0.902 194 N CB -0.116 38.324 38.487 -0.079 0.000 0.970 194 N HN 0.219 nan 8.380 nan 0.000 0.451 195 N N -0.341 118.341 118.700 -0.030 0.000 2.376 195 N HA 0.077 4.817 4.740 0.000 0.000 0.177 195 N C -0.384 175.117 175.510 -0.016 0.000 1.024 195 N CA 0.311 53.347 53.050 -0.023 0.000 0.893 195 N CB 0.243 38.716 38.487 -0.024 0.000 0.980 195 N HN -0.002 nan 8.380 nan 0.000 0.439 196 S N 0.294 115.984 115.700 -0.017 0.000 2.616 196 S HA 0.411 4.881 4.470 0.000 0.000 0.277 196 S C 0.515 175.065 174.600 -0.083 0.000 1.234 196 S CA -0.540 57.627 58.200 -0.055 0.000 1.028 196 S CB 1.531 64.666 63.200 -0.108 0.000 0.988 196 S HN 0.089 nan 8.310 nan 0.000 0.522 197 I N 3.869 124.395 120.570 -0.074 0.000 2.234 197 I HA 0.169 4.339 4.170 0.000 0.000 0.287 197 I C 0.546 176.614 176.117 -0.081 0.000 1.131 197 I CA -0.296 60.971 61.300 -0.056 0.000 1.335 197 I CB -0.443 37.545 38.000 -0.019 0.000 1.511 197 I HN 0.520 nan 8.210 nan 0.000 0.588 198 I N 2.500 122.986 120.570 -0.140 0.000 3.004 198 I HA 0.434 4.604 4.170 0.000 0.000 0.287 198 I C -2.277 173.836 176.117 -0.008 0.000 1.144 198 I CA -1.630 59.585 61.300 -0.141 0.000 1.353 198 I CB -0.445 37.343 38.000 -0.353 0.000 1.417 198 I HN 0.103 nan 8.210 nan 0.000 0.602 199 P HA 0.160 nan 4.420 nan 0.000 0.270 199 P C 0.497 177.839 177.300 0.069 0.000 1.223 199 P CA -0.221 62.921 63.100 0.069 0.000 0.785 199 P CB 0.532 32.289 31.700 0.094 0.000 0.923 200 E N 1.027 121.264 120.200 0.061 0.000 2.070 200 E HA -0.192 4.158 4.350 0.000 0.000 0.197 200 E C 0.497 177.149 176.600 0.088 0.000 1.004 200 E CA 1.447 57.886 56.400 0.065 0.000 0.805 200 E CB -0.195 29.536 29.700 0.051 0.000 0.744 200 E HN 0.644 nan 8.360 nan 0.000 0.451 201 D N 0.957 121.409 120.400 0.086 0.000 2.706 201 D HA 0.014 4.654 4.640 0.000 0.000 0.236 201 D C -0.383 175.984 176.300 0.112 0.000 1.231 201 D CA -0.037 54.024 54.000 0.100 0.000 0.828 201 D CB -0.049 40.799 40.800 0.080 0.000 1.015 201 D HN -0.216 nan 8.370 nan 0.000 0.484 202 T N 1.340 115.957 114.554 0.106 0.000 2.888 202 T HA 0.054 4.404 4.350 0.000 0.000 0.301 202 T C -0.291 174.391 174.700 -0.030 0.000 1.001 202 T CA -0.211 61.897 62.100 0.013 0.000 1.147 202 T CB 0.392 69.223 68.868 -0.062 0.000 0.931 202 T HN 0.142 nan 8.240 nan 0.000 0.541 203 F N 4.706 124.505 119.950 -0.251 0.000 2.421 203 F HA 0.459 4.987 4.527 0.000 0.000 0.358 203 F C -0.967 174.598 175.800 -0.392 0.000 1.115 203 F CA -1.653 56.230 58.000 -0.195 0.000 1.160 203 F CB -0.096 38.830 39.000 -0.123 0.000 1.123 203 F HN 0.424 nan 8.300 nan 0.000 0.508 204 F N 7.186 126.789 119.950 -0.579 0.000 2.308 204 F HA 0.403 4.930 4.527 0.000 0.000 0.370 204 F C -2.027 173.291 175.800 -0.804 0.000 1.100 204 F CA -2.409 55.275 58.000 -0.527 0.000 1.108 204 F CB 0.354 39.192 39.000 -0.270 0.000 1.293 204 F HN 0.368 nan 8.300 nan 0.000 0.478 205 P HA 0.093 nan 4.420 nan 0.000 0.267 205 P C -0.487 176.743 177.300 -0.116 0.000 1.205 205 P CA -0.361 62.512 63.100 -0.378 0.000 0.765 205 P CB 0.618 32.324 31.700 0.009 0.000 0.828 206 S N 4.208 119.862 115.700 -0.076 0.000 2.498 206 S HA 0.380 4.850 4.470 0.000 0.000 0.281 206 S C -1.385 173.224 174.600 0.015 0.000 1.265 206 S CA -0.772 57.415 58.200 -0.023 0.000 1.071 206 S CB -0.819 62.374 63.200 -0.012 0.000 0.894 206 S HN 0.349 nan 8.310 nan 0.000 0.491 207 P HA 0.000 nan 4.420 nan 0.000 0.216 207 P CA 0.000 63.121 63.100 0.036 0.000 0.800 207 P CB 0.000 31.722 31.700 0.036 0.000 0.726