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 2h66_1_E DATA FIRST_RESID 2 DATA SEQUENCE PTYVGKEAPF FKAEAVFGDN SFGEVNLTQF IGKKYVLLYF YPLDFTFVCP DATA SEQUENCE SEIIALDKAL DAFHERNVEL LGCSVDSKYT HLAWKKTPLA KGGIGNIKHT DATA SEQUENCE LLSDITKSIS KDYNVLFDDS VSLRAFVLID MNGIVQHLLV NNLAIGRSVD DATA SEQUENCE EILRIIDAIQ H 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.280 177.300 -0.033 0.000 1.155 2 P CA 0.000 63.092 63.100 -0.013 0.000 0.800 2 P CB 0.000 31.688 31.700 -0.019 0.000 0.726 3 T N 0.071 114.581 114.554 -0.075 0.000 2.919 3 T HA 0.307 4.657 4.350 -0.000 0.000 0.302 3 T C 0.706 175.335 174.700 -0.119 0.000 1.031 3 T CA -0.022 61.969 62.100 -0.182 0.000 1.127 3 T CB -0.093 68.662 68.868 -0.188 0.000 0.952 3 T HN 0.394 nan 8.240 nan 0.000 0.540 4 Y N 2.736 123.031 120.300 -0.009 0.000 2.466 4 Y HA 0.521 5.071 4.550 -0.000 0.000 0.272 4 Y C 0.445 176.361 175.900 0.026 0.000 1.169 4 Y CA -0.838 57.259 58.100 -0.005 0.000 1.285 4 Y CB -0.322 38.110 38.460 -0.047 0.000 1.078 4 Y HN 0.179 nan 8.280 nan 0.000 0.523 5 V N 2.703 122.582 119.914 -0.058 0.000 2.529 5 V HA 0.313 4.432 4.120 -0.000 0.000 0.292 5 V C 1.288 177.426 176.094 0.073 0.000 1.028 5 V CA 1.036 63.366 62.300 0.049 0.000 1.074 5 V CB 0.312 32.111 31.823 -0.042 0.000 0.958 5 V HN 0.811 nan 8.190 nan 0.000 0.481 6 G N 3.891 112.759 108.800 0.113 0.000 2.176 6 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.253 6 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.253 6 G C 0.108 175.063 174.900 0.091 0.000 0.979 6 G CA 0.550 45.704 45.100 0.090 0.000 0.641 6 G HN 0.632 nan 8.290 nan 0.000 0.530 7 K N 0.161 120.632 120.400 0.118 0.000 2.208 7 K HA 0.663 4.982 4.320 -0.000 0.000 0.240 7 K C 0.085 176.757 176.600 0.121 0.000 1.088 7 K CA -0.689 55.663 56.287 0.109 0.000 0.902 7 K CB 0.569 33.138 32.500 0.114 0.000 1.355 7 K HN 0.251 nan 8.250 nan 0.000 0.526 8 E N 0.984 121.241 120.200 0.095 0.000 2.223 8 E HA 0.375 4.725 4.350 -0.000 0.000 0.282 8 E C -0.811 175.822 176.600 0.056 0.000 1.046 8 E CA -0.587 55.860 56.400 0.078 0.000 0.857 8 E CB 1.061 30.795 29.700 0.056 0.000 1.055 8 E HN 0.528 nan 8.360 nan 0.000 0.409 9 A N 5.553 128.414 122.820 0.069 0.000 2.580 9 A HA 0.067 4.387 4.320 -0.000 0.000 0.244 9 A C -2.029 175.518 177.584 -0.061 0.000 1.045 9 A CA -0.927 51.109 52.037 -0.002 0.000 0.761 9 A CB -0.517 18.600 19.000 0.196 0.000 0.962 9 A HN 0.367 nan 8.150 nan 0.000 0.512 10 P HA 0.074 nan 4.420 nan 0.000 0.265 10 P C -0.047 177.320 177.300 0.113 0.000 1.193 10 P CA 0.049 63.037 63.100 -0.185 0.000 0.765 10 P CB 0.165 31.567 31.700 -0.497 0.000 0.823 11 F N 5.480 125.440 119.950 0.017 0.000 2.595 11 F HA 0.285 4.812 4.527 -0.000 0.000 0.359 11 F C -0.108 175.785 175.800 0.156 0.000 1.147 11 F CA 0.387 58.391 58.000 0.005 0.000 1.341 11 F CB -0.086 38.896 39.000 -0.031 0.000 1.104 11 F HN 0.290 nan 8.300 nan 0.000 0.603 12 F N 3.324 122.705 119.950 -0.948 0.000 2.645 12 F HA 0.628 5.155 4.527 -0.000 0.000 0.310 12 F C -1.572 173.665 175.800 -0.938 0.000 1.102 12 F CA -1.312 56.290 58.000 -0.664 0.000 0.952 12 F CB 1.610 40.502 39.000 -0.181 0.000 1.326 12 F HN 0.516 nan 8.300 nan 0.000 0.456 13 K N 2.284 122.575 120.400 -0.181 0.000 2.535 13 K HA 0.833 5.153 4.320 -0.000 0.000 0.251 13 K C -2.121 174.525 176.600 0.076 0.000 0.942 13 K CA -0.667 55.579 56.287 -0.068 0.000 0.798 13 K CB 2.131 34.636 32.500 0.007 0.000 1.267 13 K HN 1.337 nan 8.250 nan 0.000 0.434 14 A N 3.280 126.148 122.820 0.081 0.000 2.604 14 A HA 0.431 4.751 4.320 -0.000 0.000 0.295 14 A C -1.365 176.203 177.584 -0.026 0.000 1.067 14 A CA -0.829 51.219 52.037 0.019 0.000 0.683 14 A CB 1.270 20.265 19.000 -0.008 0.000 1.281 14 A HN 0.770 nan 8.150 nan 0.000 0.407 15 E N -0.081 120.070 120.200 -0.082 0.000 2.390 15 E HA 0.528 4.878 4.350 -0.000 0.000 0.261 15 E C 0.051 176.543 176.600 -0.180 0.000 1.076 15 E CA 0.217 56.523 56.400 -0.157 0.000 0.905 15 E CB 1.322 30.890 29.700 -0.220 0.000 0.984 15 E HN 0.974 nan 8.360 nan 0.000 0.427 16 A N 1.450 124.111 122.820 -0.265 0.000 2.594 16 A HA 0.495 4.815 4.320 -0.000 0.000 0.295 16 A C -1.347 176.056 177.584 -0.302 0.000 1.071 16 A CA -0.686 51.190 52.037 -0.268 0.000 0.685 16 A CB 1.523 20.328 19.000 -0.326 0.000 1.285 16 A HN 0.304 nan 8.150 nan 0.000 0.405 17 V N 2.101 121.936 119.914 -0.131 0.000 2.347 17 V HA 0.394 4.514 4.120 -0.000 0.000 0.280 17 V C -0.258 175.812 176.094 -0.039 0.000 1.021 17 V CA -0.181 62.110 62.300 -0.014 0.000 0.847 17 V CB 0.439 32.349 31.823 0.145 0.000 0.990 17 V HN 0.740 nan 8.190 nan 0.000 0.444 18 F N 1.916 121.916 119.950 0.085 0.000 2.399 18 F HA 0.338 4.865 4.527 -0.000 0.000 0.313 18 F C 1.910 177.716 175.800 0.010 0.000 1.202 18 F CA 0.225 58.254 58.000 0.049 0.000 1.192 18 F CB 0.601 39.634 39.000 0.055 0.000 1.256 18 F HN 0.601 nan 8.300 nan 0.000 0.558 19 G N 0.228 109.169 108.800 0.234 0.000 2.469 19 G HA2 -0.311 3.648 3.960 -0.000 0.000 0.220 19 G HA3 -0.311 3.648 3.960 -0.000 0.000 0.220 19 G C 0.903 175.845 174.900 0.069 0.000 1.136 19 G CA 1.112 46.271 45.100 0.099 0.000 0.759 19 G HN 0.747 nan 8.290 nan 0.000 0.562 20 D N -0.739 119.718 120.400 0.095 0.000 2.319 20 D HA 0.067 4.707 4.640 -0.000 0.000 0.230 20 D C 0.957 177.275 176.300 0.030 0.000 1.094 20 D CA -0.130 53.901 54.000 0.051 0.000 0.856 20 D CB -0.320 40.507 40.800 0.044 0.000 0.915 20 D HN 0.172 nan 8.370 nan 0.000 0.517 21 N N -1.196 117.524 118.700 0.033 0.000 2.965 21 N HA -0.195 4.545 4.740 -0.000 0.000 0.232 21 N C -0.313 175.108 175.510 -0.148 0.000 0.913 21 N CA 0.959 53.981 53.050 -0.047 0.000 0.981 21 N CB -1.832 36.616 38.487 -0.066 0.000 1.077 21 N HN 0.301 nan 8.380 nan 0.000 0.589 22 S N -0.527 115.160 115.700 -0.023 0.000 2.579 22 S HA 0.429 4.899 4.470 -0.000 0.000 0.275 22 S C 0.055 174.650 174.600 -0.008 0.000 1.345 22 S CA -0.185 58.008 58.200 -0.013 0.000 1.031 22 S CB 0.262 63.588 63.200 0.211 0.000 0.892 22 S HN 0.208 nan 8.310 nan 0.000 0.529 23 F N 1.859 121.783 119.950 -0.043 0.000 2.422 23 F HA 0.649 5.176 4.527 -0.000 0.000 0.333 23 F C 1.115 176.814 175.800 -0.169 0.000 1.095 23 F CA -0.374 57.514 58.000 -0.188 0.000 1.038 23 F CB 1.906 40.808 39.000 -0.163 0.000 1.156 23 F HN 0.753 nan 8.300 nan 0.000 0.483 24 G N 1.962 110.654 108.800 -0.180 0.000 2.731 24 G HA2 0.430 4.390 3.960 -0.000 0.000 0.309 24 G HA3 0.430 4.390 3.960 -0.000 0.000 0.309 24 G C -2.095 172.709 174.900 -0.159 0.000 1.273 24 G CA -0.582 44.466 45.100 -0.087 0.000 0.798 24 G HN 0.497 nan 8.290 nan 0.000 0.509 25 E N -1.236 118.975 120.200 0.019 0.000 2.317 25 E HA 0.638 4.988 4.350 -0.000 0.000 0.270 25 E C -1.540 175.135 176.600 0.125 0.000 0.885 25 E CA -0.626 55.790 56.400 0.027 0.000 0.760 25 E CB 2.986 32.711 29.700 0.042 0.000 1.227 25 E HN 0.261 nan 8.360 nan 0.000 0.434 26 V N 3.868 123.845 119.914 0.106 0.000 2.760 26 V HA 0.456 4.576 4.120 -0.000 0.000 0.309 26 V C -0.731 175.424 176.094 0.101 0.000 1.077 26 V CA -0.906 61.495 62.300 0.168 0.000 0.910 26 V CB 2.023 34.038 31.823 0.320 0.000 1.008 26 V HN 0.759 nan 8.190 nan 0.000 0.424 27 N N 4.370 123.039 118.700 -0.052 0.000 2.277 27 N HA 0.292 5.032 4.740 -0.000 0.000 0.286 27 N C 0.589 175.807 175.510 -0.487 0.000 1.140 27 N CA -0.799 52.070 53.050 -0.301 0.000 0.799 27 N CB 2.485 40.876 38.487 -0.160 0.000 1.596 27 N HN 0.553 nan 8.380 nan 0.000 0.473 28 L N 1.498 122.091 121.223 -1.050 0.000 2.064 28 L HA -0.236 4.104 4.340 -0.000 0.000 0.216 28 L C 2.146 178.904 176.870 -0.186 0.000 1.077 28 L CA 2.921 57.339 54.840 -0.703 0.000 0.766 28 L CB -0.722 40.801 42.059 -0.894 0.000 0.890 28 L HN 0.911 nan 8.230 nan 0.000 0.435 29 T N -3.069 111.426 114.554 -0.099 0.000 3.072 29 T HA -0.203 4.147 4.350 -0.000 0.000 0.266 29 T C 1.703 176.335 174.700 -0.114 0.000 1.127 29 T CA 0.922 63.017 62.100 -0.008 0.000 1.107 29 T CB -0.324 68.596 68.868 0.088 0.000 0.910 29 T HN 0.678 nan 8.240 nan 0.000 0.513 30 Q N 0.248 119.868 119.800 -0.301 0.000 2.291 30 Q HA -0.021 4.319 4.340 -0.000 0.000 0.205 30 Q C 1.399 177.129 176.000 -0.450 0.000 0.970 30 Q CA 0.995 56.549 55.803 -0.415 0.000 0.876 30 Q CB -0.627 27.783 28.738 -0.546 0.000 0.935 30 Q HN 0.653 nan 8.270 nan 0.000 0.455 31 F N 1.005 120.955 119.950 0.000 0.000 2.698 31 F HA 0.254 4.781 4.527 -0.000 0.000 0.295 31 F C 0.943 176.740 175.800 -0.006 0.000 1.124 31 F CA -0.656 57.350 58.000 0.011 0.000 1.426 31 F CB 0.334 39.352 39.000 0.030 0.000 1.120 31 F HN -0.056 nan 8.300 nan 0.000 0.583 32 I N 1.733 122.369 120.570 0.110 0.000 2.741 32 I HA 0.007 4.177 4.170 -0.000 0.000 0.288 32 I C 1.476 177.613 176.117 0.033 0.000 1.192 32 I CA 1.095 62.431 61.300 0.060 0.000 1.426 32 I CB -0.532 37.489 38.000 0.036 0.000 1.367 32 I HN 0.534 nan 8.210 nan 0.000 0.563 33 G N 5.729 114.538 108.800 0.015 0.000 2.176 33 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.253 33 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.253 33 G C 0.939 175.853 174.900 0.022 0.000 0.979 33 G CA 0.521 45.626 45.100 0.008 0.000 0.641 33 G HN 0.650 nan 8.290 nan 0.000 0.530 34 K N -1.118 119.310 120.400 0.047 0.000 2.485 34 K HA 0.260 4.580 4.320 -0.000 0.000 0.200 34 K C 0.636 177.307 176.600 0.117 0.000 1.344 34 K CA 0.254 56.590 56.287 0.082 0.000 0.948 34 K CB 0.650 33.208 32.500 0.096 0.000 1.454 34 K HN 0.157 nan 8.250 nan 0.000 0.502 35 K N 0.824 121.313 120.400 0.148 0.000 2.426 35 K HA 0.325 4.645 4.320 -0.000 0.000 0.251 35 K C -1.203 175.433 176.600 0.060 0.000 0.941 35 K CA -0.702 55.688 56.287 0.171 0.000 0.808 35 K CB 1.852 34.491 32.500 0.232 0.000 1.265 35 K HN -0.103 nan 8.250 nan 0.000 0.432 36 Y N 0.248 120.592 120.300 0.073 0.000 2.379 36 Y HA 0.141 4.691 4.550 -0.000 0.000 0.337 36 Y C 0.569 176.453 175.900 -0.026 0.000 1.238 36 Y CA -0.245 57.887 58.100 0.053 0.000 1.405 36 Y CB 0.799 39.301 38.460 0.071 0.000 1.310 36 Y HN 0.071 nan 8.280 nan 0.000 0.569 37 V N 4.532 124.512 119.914 0.110 0.000 2.483 37 V HA 0.221 4.341 4.120 -0.000 0.000 0.297 37 V C -1.082 175.035 176.094 0.039 0.000 1.027 37 V CA -0.791 61.482 62.300 -0.045 0.000 0.855 37 V CB 1.644 33.408 31.823 -0.098 0.000 0.995 37 V HN 0.438 nan 8.190 nan 0.000 0.424 38 L N 6.443 127.649 121.223 -0.028 0.000 2.264 38 L HA 0.543 4.883 4.340 -0.000 0.000 0.287 38 L C -0.664 176.172 176.870 -0.056 0.000 1.039 38 L CA 0.142 54.992 54.840 0.018 0.000 0.829 38 L CB 0.909 42.961 42.059 -0.013 0.000 1.211 38 L HN 0.608 nan 8.230 nan 0.000 0.427 39 L N 6.466 127.652 121.223 -0.062 0.000 2.272 39 L HA 0.462 4.802 4.340 -0.000 0.000 0.289 39 L C -1.169 175.551 176.870 -0.249 0.000 1.032 39 L CA -0.803 53.852 54.840 -0.310 0.000 0.810 39 L CB 1.030 42.803 42.059 -0.476 0.000 1.205 39 L HN 0.734 nan 8.230 nan 0.000 0.422 40 Y N 2.860 122.864 120.300 -0.492 0.000 2.509 40 Y HA 0.714 5.264 4.550 -0.000 0.000 0.341 40 Y C -1.576 173.976 175.900 -0.581 0.000 1.038 40 Y CA -1.373 56.398 58.100 -0.549 0.000 1.089 40 Y CB 1.241 39.267 38.460 -0.723 0.000 1.241 40 Y HN 0.300 nan 8.280 nan 0.000 0.468 41 F N 2.673 122.499 119.950 -0.207 0.000 2.546 41 F HA 0.637 5.164 4.527 -0.000 0.000 0.320 41 F C -0.838 174.993 175.800 0.051 0.000 1.076 41 F CA -1.071 56.819 58.000 -0.183 0.000 0.928 41 F CB 1.920 40.811 39.000 -0.181 0.000 1.189 41 F HN 0.645 nan 8.300 nan 0.000 0.465 42 Y N 0.225 120.590 120.300 0.108 0.000 2.609 42 Y HA 0.584 5.134 4.550 -0.000 0.000 0.336 42 Y C -2.824 173.125 175.900 0.081 0.000 1.129 42 Y CA -2.806 55.359 58.100 0.109 0.000 1.040 42 Y CB 0.804 39.357 38.460 0.156 0.000 1.310 42 Y HN 0.199 nan 8.280 nan 0.000 0.460 43 P HA 0.019 nan 4.420 nan 0.000 0.213 43 P C -0.645 176.596 177.300 -0.098 0.000 1.170 43 P CA 1.490 64.588 63.100 -0.002 0.000 0.893 43 P CB 0.607 32.343 31.700 0.061 0.000 0.784 44 L N -2.061 119.162 121.223 -0.001 0.000 2.506 44 L HA 0.332 4.672 4.340 -0.000 0.000 0.257 44 L C -0.950 175.834 176.870 -0.143 0.000 0.964 44 L CA -1.135 53.655 54.840 -0.084 0.000 0.836 44 L CB 2.262 44.272 42.059 -0.083 0.000 1.384 44 L HN -0.269 nan 8.230 nan 0.000 0.410 45 D N 0.760 120.923 120.400 -0.395 0.000 2.344 45 D HA 0.359 4.998 4.640 -0.000 0.000 0.244 45 D C 0.298 176.111 176.300 -0.812 0.000 1.134 45 D CA 0.356 53.611 54.000 -1.242 0.000 0.930 45 D CB 0.487 40.691 40.800 -0.993 0.000 1.175 45 D HN 0.450 nan 8.370 nan 0.000 0.437 46 F N -1.938 117.343 119.950 -1.114 0.000 2.840 46 F HA -0.302 4.225 4.527 -0.000 0.000 0.310 46 F C 1.090 176.811 175.800 -0.133 0.000 0.688 46 F CA 0.456 58.268 58.000 -0.314 0.000 1.286 46 F CB -1.634 37.210 39.000 -0.261 0.000 1.612 46 F HN 0.234 nan 8.300 nan 0.000 0.335 47 T N -0.055 114.497 114.554 -0.003 0.000 2.726 47 T HA 0.187 4.536 4.350 -0.000 0.000 0.294 47 T C 0.996 175.747 174.700 0.084 0.000 1.013 47 T CA -0.096 61.948 62.100 -0.093 0.000 0.996 47 T CB 0.447 69.291 68.868 -0.039 0.000 1.016 47 T HN 0.090 nan 8.240 nan 0.000 0.529 48 F N 0.272 120.295 119.950 0.120 0.000 2.743 48 F HA 0.208 4.735 4.527 -0.000 0.000 0.297 48 F C 1.030 176.891 175.800 0.102 0.000 1.131 48 F CA -0.515 57.551 58.000 0.109 0.000 1.426 48 F CB -0.818 38.231 39.000 0.081 0.000 1.116 48 F HN 0.094 nan 8.300 nan 0.000 0.583 49 V N 2.296 122.357 119.914 0.246 0.000 2.521 49 V HA -0.002 4.118 4.120 -0.000 0.000 0.286 49 V C 0.705 176.912 176.094 0.189 0.000 1.034 49 V CA -1.639 60.770 62.300 0.182 0.000 1.045 49 V CB -0.212 31.695 31.823 0.141 0.000 0.974 49 V HN 0.404 nan 8.190 nan 0.000 0.480 50 C N 5.588 124.977 119.300 0.150 0.000 2.652 50 C HA 0.477 4.937 4.460 -0.000 0.000 0.412 50 C C -1.194 173.855 174.990 0.099 0.000 1.294 50 C CA -1.359 57.736 59.018 0.127 0.000 2.127 50 C CB -0.064 27.726 27.740 0.082 0.000 2.691 50 C HN 0.785 nan 8.230 nan 0.000 0.615 51 P HA 0.168 nan 4.420 nan 0.000 0.208 51 P C 0.974 178.237 177.300 -0.062 0.000 1.837 51 P CA 0.100 63.201 63.100 0.002 0.000 0.953 51 P CB -0.198 31.441 31.700 -0.102 0.000 1.870 52 S N -0.308 115.379 115.700 -0.022 0.000 2.368 52 S HA -0.232 4.238 4.470 -0.000 0.000 0.225 52 S C 1.885 176.458 174.600 -0.045 0.000 1.030 52 S CA 1.133 59.314 58.200 -0.032 0.000 0.999 52 S CB -0.669 62.526 63.200 -0.008 0.000 0.844 52 S HN 0.167 nan 8.310 nan 0.000 0.459 53 E N 1.794 121.974 120.200 -0.033 0.000 2.049 53 E HA -0.124 4.226 4.350 -0.000 0.000 0.198 53 E C 1.772 178.298 176.600 -0.123 0.000 1.007 53 E CA 1.722 58.094 56.400 -0.047 0.000 0.809 53 E CB -0.706 28.992 29.700 -0.003 0.000 0.749 53 E HN 0.687 nan 8.360 nan 0.000 0.450 54 I N -0.148 120.330 120.570 -0.153 0.000 2.361 54 I HA -0.229 3.941 4.170 -0.000 0.000 0.251 54 I C 2.232 178.303 176.117 -0.076 0.000 1.133 54 I CA 0.813 62.026 61.300 -0.145 0.000 1.413 54 I CB -0.150 37.736 38.000 -0.191 0.000 1.073 54 I HN 0.161 nan 8.210 nan 0.000 0.424 55 I N 0.226 120.734 120.570 -0.105 0.000 2.333 55 I HA -0.213 3.957 4.170 -0.000 0.000 0.246 55 I C 2.720 178.811 176.117 -0.043 0.000 1.106 55 I CA 1.132 62.383 61.300 -0.081 0.000 1.411 55 I CB -0.331 37.608 38.000 -0.101 0.000 1.082 55 I HN 0.146 nan 8.210 nan 0.000 0.420 56 A N 0.799 123.591 122.820 -0.046 0.000 1.908 56 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 56 A C 2.263 179.839 177.584 -0.013 0.000 1.181 56 A CA 1.515 53.533 52.037 -0.031 0.000 0.627 56 A CB -0.882 18.098 19.000 -0.034 0.000 0.818 56 A HN 0.373 nan 8.150 nan 0.000 0.445 57 L N -0.917 120.281 121.223 -0.041 0.000 2.046 57 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 57 L C 2.370 179.246 176.870 0.010 0.000 1.077 57 L CA 1.813 56.627 54.840 -0.042 0.000 0.747 57 L CB -0.548 41.337 42.059 -0.290 0.000 0.896 57 L HN 0.414 nan 8.230 nan 0.000 0.432 58 D N -0.170 120.261 120.400 0.053 0.000 2.144 58 D HA -0.206 4.434 4.640 -0.000 0.000 0.199 58 D C 2.140 178.486 176.300 0.077 0.000 0.984 58 D CA 1.025 55.108 54.000 0.138 0.000 0.834 58 D CB 0.196 41.085 40.800 0.148 0.000 0.955 58 D HN -0.064 nan 8.370 nan 0.000 0.465 59 K N -0.021 120.402 120.400 0.038 0.000 2.063 59 K HA 0.005 4.325 4.320 -0.000 0.000 0.208 59 K C 1.513 178.125 176.600 0.019 0.000 1.048 59 K CA 1.335 57.632 56.287 0.016 0.000 0.928 59 K CB -0.303 32.193 32.500 -0.006 0.000 0.713 59 K HN 0.136 nan 8.250 nan 0.000 0.442 60 A N 0.474 123.316 122.820 0.037 0.000 2.327 60 A HA 0.072 4.392 4.320 -0.000 0.000 0.228 60 A C 1.569 179.202 177.584 0.082 0.000 1.275 60 A CA 0.016 52.053 52.037 0.001 0.000 0.875 60 A CB -0.578 18.374 19.000 -0.080 0.000 0.925 60 A HN 0.293 nan 8.150 nan 0.000 0.493 61 L N -0.617 120.674 121.223 0.113 0.000 2.129 61 L HA -0.213 4.127 4.340 -0.000 0.000 0.212 61 L C 1.618 178.445 176.870 -0.071 0.000 1.087 61 L CA 1.937 56.810 54.840 0.055 0.000 0.757 61 L CB -0.378 41.680 42.059 -0.002 0.000 0.896 61 L HN 0.430 nan 8.230 nan 0.000 0.434 62 D N -0.102 120.304 120.400 0.010 0.000 2.097 62 D HA -0.154 4.485 4.640 -0.000 0.000 0.195 62 D C 2.179 178.480 176.300 0.002 0.000 0.989 62 D CA 1.398 55.432 54.000 0.058 0.000 0.827 62 D CB 0.015 40.844 40.800 0.049 0.000 0.966 62 D HN 0.384 nan 8.370 nan 0.000 0.456 63 A N 0.685 123.445 122.820 -0.100 0.000 1.903 63 A HA -0.229 4.091 4.320 -0.000 0.000 0.219 63 A C 2.188 179.622 177.584 -0.249 0.000 1.191 63 A CA 1.447 53.352 52.037 -0.220 0.000 0.638 63 A CB -1.235 17.544 19.000 -0.368 0.000 0.823 63 A HN 0.195 nan 8.150 nan 0.000 0.451 64 F N -0.830 119.044 119.950 -0.127 0.000 2.102 64 F HA -0.189 4.338 4.527 -0.000 0.000 0.298 64 F C 2.412 178.177 175.800 -0.059 0.000 1.105 64 F CA 1.953 59.872 58.000 -0.135 0.000 1.239 64 F CB -0.715 38.161 39.000 -0.208 0.000 0.991 64 F HN 0.353 nan 8.300 nan 0.000 0.474 65 H N -0.729 118.442 119.070 0.167 0.000 2.387 65 H HA -0.158 4.397 4.556 -0.000 0.000 0.299 65 H C 2.080 177.442 175.328 0.057 0.000 1.099 65 H CA 1.293 57.401 56.048 0.100 0.000 1.315 65 H CB -0.129 29.680 29.762 0.078 0.000 1.380 65 H HN 0.332 nan 8.280 nan 0.000 0.513 66 E N 0.488 120.772 120.200 0.140 0.000 2.153 66 E HA -0.119 4.231 4.350 -0.000 0.000 0.194 66 E C 1.308 177.923 176.600 0.025 0.000 0.988 66 E CA 0.490 56.924 56.400 0.057 0.000 0.811 66 E CB 0.262 29.964 29.700 0.003 0.000 0.746 66 E HN 0.401 nan 8.360 nan 0.000 0.466 67 R N 0.715 121.219 120.500 0.007 0.000 2.391 67 R HA 0.067 4.407 4.340 -0.000 0.000 0.249 67 R C 0.278 176.581 176.300 0.004 0.000 0.957 67 R CA -0.005 56.068 56.100 -0.046 0.000 1.093 67 R CB -0.977 29.253 30.300 -0.118 0.000 1.156 67 R HN 0.275 nan 8.270 nan 0.000 0.526 68 N N 0.634 119.397 118.700 0.104 0.000 2.735 68 N HA -0.186 4.554 4.740 -0.000 0.000 0.248 68 N C -0.607 175.051 175.510 0.246 0.000 1.083 68 N CA 0.550 53.710 53.050 0.183 0.000 0.703 68 N CB -0.503 38.110 38.487 0.210 0.000 1.005 68 N HN 0.169 nan 8.380 nan 0.000 0.550 69 V N -0.071 119.967 119.914 0.208 0.000 2.513 69 V HA 0.624 4.743 4.120 -0.000 0.000 0.299 69 V C -0.087 176.080 176.094 0.122 0.000 1.035 69 V CA -0.632 61.788 62.300 0.200 0.000 0.889 69 V CB 1.934 33.884 31.823 0.213 0.000 0.988 69 V HN 0.275 nan 8.190 nan 0.000 0.440 70 E N 4.792 124.986 120.200 -0.010 0.000 2.167 70 E HA 0.408 4.758 4.350 -0.000 0.000 0.284 70 E C -0.972 175.505 176.600 -0.205 0.000 1.016 70 E CA -0.371 55.960 56.400 -0.116 0.000 0.817 70 E CB 1.386 30.856 29.700 -0.384 0.000 1.080 70 E HN 0.890 nan 8.360 nan 0.000 0.397 71 L N 6.783 127.877 121.223 -0.214 0.000 2.257 71 L HA 0.387 4.727 4.340 -0.000 0.000 0.290 71 L C -1.241 175.531 176.870 -0.164 0.000 1.044 71 L CA -0.585 54.055 54.840 -0.335 0.000 0.810 71 L CB 0.268 41.953 42.059 -0.624 0.000 1.193 71 L HN 0.633 nan 8.230 nan 0.000 0.425 72 L N 5.114 126.228 121.223 -0.182 0.000 2.343 72 L HA 0.511 4.851 4.340 -0.000 0.000 0.278 72 L C 0.435 176.999 176.870 -0.510 0.000 0.996 72 L CA -0.537 54.174 54.840 -0.215 0.000 0.831 72 L CB 1.802 43.707 42.059 -0.256 0.000 1.232 72 L HN 0.585 nan 8.230 nan 0.000 0.413 73 G N 1.382 109.856 108.800 -0.543 0.000 2.377 73 G HA2 0.489 4.449 3.960 -0.000 0.000 0.299 73 G HA3 0.489 4.449 3.960 -0.000 0.000 0.299 73 G C -1.145 173.324 174.900 -0.719 0.000 1.150 73 G CA -0.274 44.110 45.100 -1.194 0.000 0.847 73 G HN 0.638 nan 8.290 nan 0.000 0.501 74 C N 1.662 120.482 119.300 -0.799 0.000 2.609 74 C HA 0.904 5.364 4.460 -0.000 0.000 0.313 74 C C 0.004 174.653 174.990 -0.568 0.000 1.175 74 C CA -0.195 58.443 59.018 -0.633 0.000 1.434 74 C CB 0.878 28.038 27.740 -0.967 0.000 2.005 74 C HN 1.078 nan 8.230 nan 0.000 0.471 75 S N 2.988 118.457 115.700 -0.385 0.000 2.625 75 S HA 0.499 4.969 4.470 -0.000 0.000 0.271 75 S C -0.028 174.455 174.600 -0.197 0.000 1.161 75 S CA -0.263 57.669 58.200 -0.447 0.000 0.820 75 S CB 1.348 64.013 63.200 -0.891 0.000 1.137 75 S HN 0.903 nan 8.310 nan 0.000 0.470 76 V N 1.977 121.777 119.914 -0.189 0.000 3.217 76 V HA 0.082 4.202 4.120 -0.000 0.000 0.264 76 V C 0.566 176.561 176.094 -0.165 0.000 1.135 76 V CA 1.101 63.319 62.300 -0.136 0.000 1.142 76 V CB -0.757 31.005 31.823 -0.103 0.000 0.754 76 V HN 0.730 nan 8.190 nan 0.000 0.484 77 D N 0.730 120.996 120.400 -0.223 0.000 2.361 77 D HA 0.106 4.746 4.640 -0.000 0.000 0.239 77 D C 0.631 176.700 176.300 -0.386 0.000 1.200 77 D CA 0.453 54.282 54.000 -0.284 0.000 0.915 77 D CB 0.890 41.488 40.800 -0.337 0.000 1.170 77 D HN 0.413 nan 8.370 nan 0.000 0.444 78 S N -0.401 115.129 115.700 -0.282 0.000 2.593 78 S HA 0.044 4.514 4.470 -0.000 0.000 0.269 78 S C 1.185 175.574 174.600 -0.353 0.000 1.334 78 S CA -0.551 57.515 58.200 -0.224 0.000 1.015 78 S CB 1.241 64.418 63.200 -0.039 0.000 0.912 78 S HN 0.504 nan 8.310 nan 0.000 0.541 79 K N 0.414 120.624 120.400 -0.317 0.000 2.218 79 K HA -0.215 4.105 4.320 -0.000 0.000 0.205 79 K C 1.236 177.717 176.600 -0.199 0.000 1.046 79 K CA 1.863 57.944 56.287 -0.343 0.000 0.933 79 K CB -0.719 31.370 32.500 -0.685 0.000 0.728 79 K HN 0.723 nan 8.250 nan 0.000 0.454 80 Y N 2.049 122.312 120.300 -0.061 0.000 2.286 80 Y HA -0.063 4.487 4.550 -0.000 0.000 0.293 80 Y C 2.672 178.659 175.900 0.145 0.000 1.124 80 Y CA 1.368 59.536 58.100 0.113 0.000 1.178 80 Y CB -0.357 38.144 38.460 0.068 0.000 1.010 80 Y HN 0.067 nan 8.280 nan 0.000 0.536 81 T N -0.995 113.680 114.554 0.202 0.000 2.674 81 T HA -0.205 4.145 4.350 -0.000 0.000 0.265 81 T C 1.470 176.370 174.700 0.333 0.000 1.039 81 T CA 1.856 64.094 62.100 0.231 0.000 1.150 81 T CB -0.424 68.488 68.868 0.074 0.000 0.864 81 T HN 0.351 nan 8.240 nan 0.000 0.427 82 H N 0.772 119.960 119.070 0.197 0.000 2.289 82 H HA -0.063 4.493 4.556 -0.000 0.000 0.294 82 H C 2.250 177.722 175.328 0.241 0.000 1.095 82 H CA 1.300 57.480 56.048 0.221 0.000 1.256 82 H CB -1.019 28.826 29.762 0.137 0.000 1.359 82 H HN 0.157 nan 8.280 nan 0.000 0.487 83 L N 0.668 122.109 121.223 0.364 0.000 1.970 83 L HA -0.152 4.188 4.340 -0.000 0.000 0.212 83 L C 2.586 179.621 176.870 0.275 0.000 1.071 83 L CA 2.161 57.162 54.840 0.268 0.000 0.751 83 L CB -1.269 40.947 42.059 0.261 0.000 0.889 83 L HN 0.259 nan 8.230 nan 0.000 0.432 84 A N -1.233 121.797 122.820 0.350 0.000 1.929 84 A HA -0.342 3.978 4.320 -0.000 0.000 0.221 84 A C 2.176 180.071 177.584 0.517 0.000 1.211 84 A CA 2.402 54.699 52.037 0.433 0.000 0.657 84 A CB -1.725 17.579 19.000 0.506 0.000 0.827 84 A HN 0.768 nan 8.150 nan 0.000 0.462 85 W N 0.484 121.845 121.300 0.102 0.000 2.402 85 W HA -0.031 4.629 4.660 -0.000 0.000 0.286 85 W C 2.063 178.492 176.519 -0.150 0.000 1.221 85 W CA 1.415 58.542 57.345 -0.362 0.000 1.257 85 W CB -0.188 28.959 29.460 -0.521 0.000 1.120 85 W HN 0.354 nan 8.180 nan 0.000 0.551 86 K N -0.487 119.958 120.400 0.074 0.000 2.228 86 K HA -0.119 4.201 4.320 -0.000 0.000 0.202 86 K C 1.779 178.372 176.600 -0.011 0.000 1.051 86 K CA 0.863 57.118 56.287 -0.054 0.000 0.960 86 K CB -0.044 32.443 32.500 -0.021 0.000 0.743 86 K HN -0.233 nan 8.250 nan 0.000 0.458 87 K N 0.472 120.920 120.400 0.079 0.000 2.365 87 K HA 0.026 4.346 4.320 -0.000 0.000 0.199 87 K C 0.102 176.764 176.600 0.103 0.000 1.045 87 K CA 0.689 57.032 56.287 0.093 0.000 0.962 87 K CB 0.154 32.740 32.500 0.144 0.000 0.759 87 K HN -0.040 nan 8.250 nan 0.000 0.469 88 T N 3.687 118.312 114.554 0.120 0.000 2.743 88 T HA 0.254 4.604 4.350 -0.000 0.000 0.293 88 T C -2.545 172.170 174.700 0.025 0.000 0.945 88 T CA -1.699 60.484 62.100 0.138 0.000 1.030 88 T CB 1.612 70.659 68.868 0.298 0.000 0.912 88 T HN 0.004 nan 8.240 nan 0.000 0.483 89 P HA 0.194 nan 4.420 nan 0.000 0.273 89 P C 1.068 178.357 177.300 -0.018 0.000 1.250 89 P CA -0.516 62.578 63.100 -0.010 0.000 0.793 89 P CB 0.899 32.604 31.700 0.008 0.000 1.011 90 L N 0.593 121.789 121.223 -0.046 0.000 2.046 90 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 90 L C 2.631 179.504 176.870 0.005 0.000 1.077 90 L CA 2.207 57.020 54.840 -0.046 0.000 0.747 90 L CB -1.630 40.395 42.059 -0.057 0.000 0.896 90 L HN 0.374 nan 8.230 nan 0.000 0.432 91 A N 0.528 123.357 122.820 0.014 0.000 1.948 91 A HA -0.188 4.131 4.320 -0.000 0.000 0.220 91 A C 2.042 179.660 177.584 0.057 0.000 1.177 91 A CA 1.614 53.669 52.037 0.029 0.000 0.636 91 A CB -0.310 18.705 19.000 0.024 0.000 0.815 91 A HN 0.327 nan 8.150 nan 0.000 0.449 92 K N -0.903 119.543 120.400 0.077 0.000 2.476 92 K HA 0.216 4.536 4.320 -0.000 0.000 0.196 92 K C 0.902 177.615 176.600 0.189 0.000 1.025 92 K CA 0.654 57.016 56.287 0.125 0.000 1.138 92 K CB -0.559 32.023 32.500 0.137 0.000 0.860 92 K HN 0.918 nan 8.250 nan 0.000 0.515 93 G N 1.134 110.028 108.800 0.157 0.000 2.182 93 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.248 93 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.248 93 G C 0.368 175.417 174.900 0.249 0.000 1.042 93 G CA 0.077 45.310 45.100 0.221 0.000 0.775 93 G HN 0.575 nan 8.290 nan 0.000 0.501 94 G N -0.934 107.896 108.800 0.050 0.000 2.613 94 G HA2 0.767 4.727 3.960 -0.000 0.000 0.303 94 G HA3 0.767 4.727 3.960 -0.000 0.000 0.303 94 G C 1.068 175.612 174.900 -0.593 0.000 1.312 94 G CA -0.409 44.538 45.100 -0.256 0.000 1.036 94 G HN 0.986 nan 8.290 nan 0.000 0.513 95 I N -2.424 117.567 120.570 -0.965 0.000 4.057 95 I HA 0.489 4.659 4.170 -0.000 0.000 0.334 95 I C 1.128 176.984 176.117 -0.435 0.000 1.308 95 I CA 0.259 61.082 61.300 -0.795 0.000 1.125 95 I CB -0.256 37.072 38.000 -1.121 0.000 1.034 95 I HN 0.944 nan 8.210 nan 0.000 0.401 96 G N 2.602 111.209 108.800 -0.322 0.000 2.692 96 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.248 96 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.248 96 G C -0.197 174.604 174.900 -0.166 0.000 1.340 96 G CA 0.203 45.195 45.100 -0.180 0.000 0.896 96 G HN 0.625 nan 8.290 nan 0.000 0.570 97 N N 0.813 119.449 118.700 -0.106 0.000 3.050 97 N HA 0.250 4.990 4.740 -0.000 0.000 0.289 97 N C 1.146 176.601 175.510 -0.092 0.000 1.209 97 N CA 0.033 53.033 53.050 -0.083 0.000 1.154 97 N CB -0.553 37.906 38.487 -0.046 0.000 1.444 97 N HN 0.658 nan 8.380 nan 0.000 0.529 98 I N -1.011 119.472 120.570 -0.144 0.000 2.882 98 I HA 0.138 4.308 4.170 -0.000 0.000 0.286 98 I C 0.691 176.737 176.117 -0.118 0.000 1.139 98 I CA -0.341 60.865 61.300 -0.156 0.000 1.379 98 I CB 0.891 38.720 38.000 -0.286 0.000 1.410 98 I HN -0.028 nan 8.210 nan 0.000 0.594 99 K N 1.442 121.809 120.400 -0.055 0.000 2.334 99 K HA 0.111 4.431 4.320 -0.000 0.000 0.195 99 K C 0.445 177.089 176.600 0.073 0.000 1.045 99 K CA 0.227 56.530 56.287 0.027 0.000 1.004 99 K CB -0.099 32.451 32.500 0.083 0.000 0.837 99 K HN 0.745 nan 8.250 nan 0.000 0.510 100 H N -0.818 118.273 119.070 0.036 0.000 2.509 100 H HA 0.215 4.771 4.556 -0.000 0.000 0.359 100 H C -0.214 175.153 175.328 0.065 0.000 1.253 100 H CA -0.217 55.859 56.048 0.047 0.000 1.373 100 H CB 0.744 30.501 29.762 -0.009 0.000 1.555 100 H HN -0.119 nan 8.280 nan 0.000 0.586 101 T N 0.974 115.655 114.554 0.212 0.000 2.889 101 T HA 0.403 4.753 4.350 -0.000 0.000 0.291 101 T C -0.123 174.595 174.700 0.030 0.000 0.995 101 T CA -0.869 61.327 62.100 0.160 0.000 1.092 101 T CB -0.062 69.032 68.868 0.378 0.000 0.954 101 T HN 0.454 nan 8.240 nan 0.000 0.506 102 L N 5.162 126.343 121.223 -0.070 0.000 2.287 102 L HA 0.479 4.819 4.340 -0.000 0.000 0.287 102 L C -0.137 176.656 176.870 -0.128 0.000 1.022 102 L CA -0.946 53.781 54.840 -0.189 0.000 0.814 102 L CB 1.466 43.295 42.059 -0.383 0.000 1.217 102 L HN 0.548 nan 8.230 nan 0.000 0.420 103 L N 2.299 123.423 121.223 -0.165 0.000 2.326 103 L HA 0.301 4.641 4.340 -0.000 0.000 0.278 103 L C 0.548 177.423 176.870 0.009 0.000 1.092 103 L CA -0.066 54.702 54.840 -0.121 0.000 0.810 103 L CB 1.535 43.440 42.059 -0.257 0.000 1.153 103 L HN 0.535 nan 8.230 nan 0.000 0.439 104 S N 1.137 116.830 115.700 -0.012 0.000 2.410 104 S HA 0.115 4.585 4.470 -0.000 0.000 0.304 104 S C -0.182 174.360 174.600 -0.098 0.000 1.095 104 S CA -0.667 57.495 58.200 -0.064 0.000 1.089 104 S CB 0.401 63.510 63.200 -0.152 0.000 0.968 104 S HN 0.573 nan 8.310 nan 0.000 0.480 105 D N 5.184 125.524 120.400 -0.099 0.000 2.943 105 D HA 0.154 4.794 4.640 -0.000 0.000 0.249 105 D C 1.114 177.371 176.300 -0.070 0.000 1.231 105 D CA -0.427 53.527 54.000 -0.076 0.000 0.979 105 D CB -0.231 40.535 40.800 -0.056 0.000 1.053 105 D HN 0.501 nan 8.370 nan 0.000 0.504 106 I N 0.947 121.471 120.570 -0.077 0.000 2.335 106 I HA -0.205 3.965 4.170 -0.000 0.000 0.251 106 I C 2.182 178.270 176.117 -0.049 0.000 1.129 106 I CA 1.665 62.920 61.300 -0.075 0.000 1.402 106 I CB -0.348 37.606 38.000 -0.076 0.000 1.069 106 I HN 0.360 nan 8.210 nan 0.000 0.424 107 T N -3.720 110.815 114.554 -0.031 0.000 3.065 107 T HA 0.076 4.426 4.350 -0.000 0.000 0.252 107 T C 1.231 175.923 174.700 -0.013 0.000 1.099 107 T CA 0.440 62.529 62.100 -0.017 0.000 1.063 107 T CB -0.117 68.751 68.868 0.000 0.000 0.948 107 T HN 0.421 nan 8.240 nan 0.000 0.506 108 K N -0.266 120.125 120.400 -0.015 0.000 3.547 108 K HA -0.201 4.119 4.320 -0.000 0.000 0.309 108 K C 1.494 178.104 176.600 0.017 0.000 1.324 108 K CA 0.819 57.102 56.287 -0.008 0.000 0.988 108 K CB -2.163 30.325 32.500 -0.020 0.000 1.261 108 K HN 0.375 nan 8.250 nan 0.000 0.444 109 S N 0.687 116.406 115.700 0.032 0.000 2.383 109 S HA -0.087 4.383 4.470 -0.000 0.000 0.229 109 S C 1.766 176.426 174.600 0.099 0.000 1.030 109 S CA 1.585 59.821 58.200 0.060 0.000 1.002 109 S CB -0.113 63.131 63.200 0.072 0.000 0.829 109 S HN 0.297 nan 8.310 nan 0.000 0.467 110 I N 0.816 121.454 120.570 0.112 0.000 2.233 110 I HA -0.109 4.060 4.170 -0.000 0.000 0.243 110 I C 2.441 178.690 176.117 0.220 0.000 1.093 110 I CA 0.804 62.224 61.300 0.200 0.000 1.380 110 I CB -0.497 37.560 38.000 0.095 0.000 1.067 110 I HN 0.165 nan 8.210 nan 0.000 0.413 111 S N 0.798 116.560 115.700 0.103 0.000 2.370 111 S HA -0.196 4.274 4.470 -0.000 0.000 0.226 111 S C 1.981 176.558 174.600 -0.038 0.000 1.033 111 S CA 1.426 59.584 58.200 -0.069 0.000 1.011 111 S CB -0.216 62.949 63.200 -0.059 0.000 0.852 111 S HN 0.337 nan 8.310 nan 0.000 0.457 112 K N 0.956 121.364 120.400 0.013 0.000 2.009 112 K HA -0.128 4.192 4.320 -0.000 0.000 0.210 112 K C 1.752 178.373 176.600 0.035 0.000 1.049 112 K CA 1.654 57.952 56.287 0.017 0.000 0.929 112 K CB -0.272 32.240 32.500 0.020 0.000 0.714 112 K HN 0.202 nan 8.250 nan 0.000 0.440 113 D N -0.355 120.083 120.400 0.063 0.000 2.182 113 D HA -0.150 4.490 4.640 -0.000 0.000 0.201 113 D C 1.291 177.520 176.300 -0.118 0.000 0.986 113 D CA 1.286 55.288 54.000 0.004 0.000 0.847 113 D CB -0.069 40.750 40.800 0.032 0.000 0.942 113 D HN 0.269 nan 8.370 nan 0.000 0.467 114 Y N -0.096 120.162 120.300 -0.069 0.000 2.466 114 Y HA 0.098 4.648 4.550 0.000 0.000 0.272 114 Y C 0.281 176.218 175.900 0.062 0.000 1.169 114 Y CA -0.082 57.970 58.100 -0.080 0.000 1.285 114 Y CB -0.190 38.160 38.460 -0.184 0.000 1.078 114 Y HN -0.140 nan 8.280 nan 0.000 0.523 115 N N -1.361 117.400 118.700 0.100 0.000 2.776 115 N HA -0.168 4.571 4.740 -0.000 0.000 0.249 115 N C 0.033 175.543 175.510 -0.000 0.000 1.111 115 N CA 0.860 53.949 53.050 0.066 0.000 0.711 115 N CB -1.303 37.252 38.487 0.114 0.000 1.065 115 N HN 0.233 nan 8.380 nan 0.000 0.556 116 V N -3.543 116.313 119.914 -0.097 0.000 3.253 116 V HA 0.343 4.462 4.120 -0.000 0.000 0.320 116 V C 0.633 176.664 176.094 -0.104 0.000 1.442 116 V CA -0.395 61.811 62.300 -0.156 0.000 1.097 116 V CB 0.551 32.140 31.823 -0.389 0.000 1.008 116 V HN 0.249 nan 8.190 nan 0.000 0.463 117 L N 2.346 123.536 121.223 -0.055 0.000 2.360 117 L HA 0.451 4.791 4.340 -0.000 0.000 0.276 117 L C -0.606 176.310 176.870 0.077 0.000 1.121 117 L CA -0.073 54.764 54.840 -0.005 0.000 0.845 117 L CB 1.292 43.337 42.059 -0.023 0.000 1.143 117 L HN 0.505 nan 8.230 nan 0.000 0.452 118 F N 5.352 125.271 119.950 -0.051 0.000 2.420 118 F HA 0.219 4.746 4.527 -0.000 0.000 0.342 118 F C 0.943 176.726 175.800 -0.029 0.000 1.113 118 F CA -0.337 57.643 58.000 -0.034 0.000 1.059 118 F CB 0.647 39.631 39.000 -0.027 0.000 1.128 118 F HN 0.731 nan 8.300 nan 0.000 0.475 119 D N 3.880 123.782 120.400 -0.831 0.000 2.983 119 D HA -0.323 4.316 4.640 -0.000 0.000 0.225 119 D C 0.439 176.501 176.300 -0.396 0.000 1.174 119 D CA 1.940 55.432 54.000 -0.846 0.000 0.831 119 D CB -1.347 38.573 40.800 -1.468 0.000 1.104 119 D HN 0.954 nan 8.370 nan 0.000 0.421 120 D N -2.769 117.487 120.400 -0.240 0.000 3.059 120 D HA -0.226 4.414 4.640 -0.000 0.000 0.220 120 D C 0.649 176.882 176.300 -0.110 0.000 1.169 120 D CA 1.716 55.633 54.000 -0.138 0.000 0.902 120 D CB -1.084 39.643 40.800 -0.120 0.000 1.116 120 D HN 0.394 nan 8.370 nan 0.000 0.417 121 S N -1.961 113.671 115.700 -0.112 0.000 3.066 121 S HA 0.405 4.875 4.470 -0.000 0.000 0.235 121 S C 0.544 175.124 174.600 -0.033 0.000 0.995 121 S CA 0.317 58.476 58.200 -0.068 0.000 0.835 121 S CB 1.100 64.262 63.200 -0.064 0.000 0.814 121 S HN 0.534 nan 8.310 nan 0.000 0.594 122 V N 0.855 120.776 119.914 0.011 0.000 3.130 122 V HA 0.873 4.993 4.120 -0.000 0.000 0.310 122 V C -0.415 175.717 176.094 0.063 0.000 1.158 122 V CA -0.965 61.348 62.300 0.022 0.000 1.029 122 V CB 1.714 33.554 31.823 0.029 0.000 1.057 122 V HN 0.427 nan 8.190 nan 0.000 0.436 123 S N 2.217 117.928 115.700 0.019 0.000 2.669 123 S HA 0.754 5.224 4.470 -0.000 0.000 0.270 123 S C -0.058 174.563 174.600 0.036 0.000 1.225 123 S CA -0.773 57.433 58.200 0.010 0.000 0.991 123 S CB 0.918 64.093 63.200 -0.043 0.000 0.987 123 S HN 0.816 nan 8.310 nan 0.000 0.552 124 L N 0.198 121.426 121.223 0.008 0.000 2.469 124 L HA 0.488 4.828 4.340 -0.000 0.000 0.253 124 L C 0.569 177.467 176.870 0.047 0.000 1.143 124 L CA -1.089 53.753 54.840 0.002 0.000 0.804 124 L CB 0.297 42.340 42.059 -0.027 0.000 1.214 124 L HN 0.593 nan 8.230 nan 0.000 0.476 125 R N 0.716 121.259 120.500 0.072 0.000 2.347 125 R HA 0.607 4.946 4.340 -0.000 0.000 0.304 125 R C -0.666 175.698 176.300 0.107 0.000 1.072 125 R CA 0.083 56.253 56.100 0.117 0.000 0.980 125 R CB 0.770 31.155 30.300 0.141 0.000 0.986 125 R HN 0.677 nan 8.270 nan 0.000 0.448 126 A N 2.860 125.725 122.820 0.075 0.000 2.594 126 A HA 0.739 5.059 4.320 -0.000 0.000 0.295 126 A C -1.648 175.905 177.584 -0.051 0.000 1.071 126 A CA -0.726 51.391 52.037 0.133 0.000 0.685 126 A CB 1.123 20.207 19.000 0.140 0.000 1.285 126 A HN 0.495 nan 8.150 nan 0.000 0.405 127 F N 0.300 120.405 119.950 0.258 0.000 2.540 127 F HA 0.629 5.156 4.527 -0.000 0.000 0.317 127 F C -0.233 175.714 175.800 0.244 0.000 1.104 127 F CA -0.714 57.440 58.000 0.256 0.000 0.913 127 F CB 2.658 41.802 39.000 0.241 0.000 1.170 127 F HN 0.293 nan 8.300 nan 0.000 0.450 128 V N 4.404 124.555 119.914 0.395 0.000 2.447 128 V HA 0.345 4.465 4.120 -0.000 0.000 0.292 128 V C -0.969 175.325 176.094 0.332 0.000 1.021 128 V CA -0.641 61.879 62.300 0.366 0.000 0.850 128 V CB 1.804 33.850 31.823 0.370 0.000 1.005 128 V HN 0.564 nan 8.190 nan 0.000 0.426 129 L N 6.883 128.335 121.223 0.382 0.000 2.261 129 L HA 0.599 4.939 4.340 -0.000 0.000 0.289 129 L C -0.420 176.627 176.870 0.294 0.000 1.059 129 L CA 0.430 55.462 54.840 0.321 0.000 0.816 129 L CB 0.570 42.822 42.059 0.322 0.000 1.191 129 L HN 0.529 nan 8.230 nan 0.000 0.431 130 I N 4.696 125.416 120.570 0.250 0.000 2.359 130 I HA 0.292 4.462 4.170 -0.000 0.000 0.294 130 I C -0.125 176.090 176.117 0.163 0.000 0.987 130 I CA -0.826 60.602 61.300 0.213 0.000 1.225 130 I CB 1.404 39.526 38.000 0.203 0.000 1.366 130 I HN 0.641 nan 8.210 nan 0.000 0.466 131 D N 5.227 125.688 120.400 0.101 0.000 2.447 131 D HA 0.126 4.765 4.640 -0.000 0.000 0.265 131 D C 0.884 176.988 176.300 -0.328 0.000 1.250 131 D CA -0.350 53.581 54.000 -0.115 0.000 1.046 131 D CB 0.691 41.495 40.800 0.006 0.000 1.095 131 D HN 0.460 nan 8.370 nan 0.000 0.555 132 M N -0.592 118.606 119.600 -0.670 0.000 2.358 132 M HA -0.079 4.401 4.480 -0.000 0.000 0.264 132 M C 0.780 176.994 176.300 -0.143 0.000 1.064 132 M CA 0.800 55.862 55.300 -0.397 0.000 1.093 132 M CB -0.291 32.060 32.600 -0.414 0.000 1.401 132 M HN 0.334 nan 8.290 nan 0.000 0.440 133 N N -0.102 118.540 118.700 -0.096 0.000 2.398 133 N HA 0.059 4.799 4.740 -0.000 0.000 0.188 133 N C 1.067 176.582 175.510 0.010 0.000 1.122 133 N CA 0.944 53.980 53.050 -0.023 0.000 0.866 133 N CB 0.434 38.921 38.487 -0.001 0.000 0.970 133 N HN 0.502 nan 8.380 nan 0.000 0.462 134 G N 0.590 109.400 108.800 0.017 0.000 2.132 134 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.234 134 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.234 134 G C -0.166 174.786 174.900 0.086 0.000 0.989 134 G CA -0.236 44.901 45.100 0.063 0.000 0.676 134 G HN 0.210 nan 8.290 nan 0.000 0.522 135 I N 0.794 121.413 120.570 0.082 0.000 2.385 135 I HA 0.428 4.598 4.170 -0.000 0.000 0.294 135 I C 0.898 177.110 176.117 0.158 0.000 0.988 135 I CA -0.755 60.612 61.300 0.112 0.000 1.265 135 I CB 1.877 39.933 38.000 0.093 0.000 1.388 135 I HN -0.049 nan 8.210 nan 0.000 0.480 136 V N 7.062 127.098 119.914 0.203 0.000 2.470 136 V HA 0.084 4.204 4.120 -0.000 0.000 0.276 136 V C 0.842 177.070 176.094 0.223 0.000 1.040 136 V CA -0.165 62.293 62.300 0.263 0.000 1.008 136 V CB 0.617 32.673 31.823 0.388 0.000 0.990 136 V HN 0.712 nan 8.190 nan 0.000 0.477 137 Q N 2.787 122.728 119.800 0.235 0.000 2.281 137 Q HA 0.197 4.537 4.340 -0.000 0.000 0.215 137 Q C 0.179 176.337 176.000 0.262 0.000 0.867 137 Q CA 0.244 56.174 55.803 0.212 0.000 0.940 137 Q CB 0.681 29.541 28.738 0.203 0.000 1.111 137 Q HN 0.957 nan 8.270 nan 0.000 0.513 138 H N -0.738 118.430 119.070 0.165 0.000 3.129 138 H HA 0.504 5.060 4.556 -0.000 0.000 0.342 138 H C -2.200 173.247 175.328 0.198 0.000 1.092 138 H CA -0.742 55.396 56.048 0.149 0.000 1.310 138 H CB 0.940 30.780 29.762 0.129 0.000 1.932 138 H HN -0.004 nan 8.280 nan 0.000 0.507 139 L N 5.547 126.511 121.223 -0.433 0.000 2.436 139 L HA 0.644 4.984 4.340 -0.000 0.000 0.268 139 L C -2.194 174.465 176.870 -0.352 0.000 0.974 139 L CA -0.784 53.920 54.840 -0.227 0.000 0.826 139 L CB 1.690 43.732 42.059 -0.028 0.000 1.291 139 L HN 0.694 nan 8.230 nan 0.000 0.406 140 L N 5.899 127.054 121.223 -0.113 0.000 2.409 140 L HA 0.843 5.183 4.340 -0.000 0.000 0.272 140 L C -1.672 175.297 176.870 0.164 0.000 0.980 140 L CA -0.312 54.551 54.840 0.038 0.000 0.826 140 L CB 2.135 44.276 42.059 0.138 0.000 1.268 140 L HN 0.399 nan 8.230 nan 0.000 0.407 141 V N 4.730 124.705 119.914 0.101 0.000 2.444 141 V HA 0.581 4.701 4.120 -0.000 0.000 0.294 141 V C -0.577 175.565 176.094 0.080 0.000 1.022 141 V CA -0.643 61.712 62.300 0.092 0.000 0.850 141 V CB 1.592 33.438 31.823 0.040 0.000 0.992 141 V HN 0.767 nan 8.190 nan 0.000 0.426 142 N N 2.908 121.667 118.700 0.098 0.000 2.399 142 N HA 0.304 5.044 4.740 -0.000 0.000 0.295 142 N C 0.614 176.138 175.510 0.022 0.000 1.048 142 N CA -0.428 52.664 53.050 0.071 0.000 0.886 142 N CB 1.924 40.480 38.487 0.114 0.000 1.185 142 N HN 0.663 nan 8.380 nan 0.000 0.487 143 N N 1.391 120.084 118.700 -0.010 0.000 2.422 143 N HA 0.186 4.926 4.740 -0.000 0.000 0.181 143 N C -0.573 174.901 175.510 -0.061 0.000 1.080 143 N CA 0.646 53.656 53.050 -0.068 0.000 0.893 143 N CB 0.338 38.774 38.487 -0.086 0.000 0.973 143 N HN 0.474 nan 8.380 nan 0.000 0.456 144 L N -1.037 120.179 121.223 -0.011 0.000 2.327 144 L HA 0.627 4.967 4.340 -0.000 0.000 0.258 144 L C -0.236 176.657 176.870 0.038 0.000 1.024 144 L CA -1.387 53.455 54.840 0.003 0.000 0.825 144 L CB 1.746 43.808 42.059 0.005 0.000 1.386 144 L HN -0.208 nan 8.230 nan 0.000 0.417 145 A N 1.411 124.258 122.820 0.046 0.000 3.077 145 A HA 0.287 4.607 4.320 -0.000 0.000 0.255 145 A C 0.978 178.601 177.584 0.065 0.000 1.728 145 A CA -0.192 51.887 52.037 0.069 0.000 1.383 145 A CB -1.096 17.949 19.000 0.075 0.000 1.097 145 A HN 0.711 nan 8.150 nan 0.000 0.634 146 I N -2.377 118.233 120.570 0.066 0.000 3.427 146 I HA 0.450 4.620 4.170 -0.000 0.000 0.288 146 I C 0.945 177.098 176.117 0.060 0.000 1.249 146 I CA 0.332 61.665 61.300 0.054 0.000 1.421 146 I CB -0.434 37.592 38.000 0.044 0.000 1.086 146 I HN 0.525 nan 8.210 nan 0.000 0.448 147 G N 1.973 110.827 108.800 0.091 0.000 2.814 147 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.677 147 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.677 147 G C -0.738 174.200 174.900 0.063 0.000 1.429 147 G CA -0.587 44.567 45.100 0.091 0.000 0.868 147 G HN 0.543 nan 8.290 nan 0.000 0.553 148 R N 0.047 120.561 120.500 0.024 0.000 2.533 148 R HA 0.559 4.899 4.340 -0.000 0.000 0.288 148 R C 0.219 176.445 176.300 -0.122 0.000 1.039 148 R CA -0.096 55.944 56.100 -0.100 0.000 0.909 148 R CB 1.614 31.715 30.300 -0.332 0.000 1.195 148 R HN 1.108 nan 8.270 nan 0.000 0.438 149 S N 1.922 117.556 115.700 -0.109 0.000 2.549 149 S HA 0.002 4.472 4.470 -0.000 0.000 0.286 149 S C 1.497 176.025 174.600 -0.121 0.000 1.314 149 S CA -0.223 57.921 58.200 -0.094 0.000 1.062 149 S CB 1.013 64.166 63.200 -0.078 0.000 0.865 149 S HN 0.448 nan 8.310 nan 0.000 0.498 150 V N 4.286 124.143 119.914 -0.094 0.000 2.490 150 V HA -0.146 3.974 4.120 -0.000 0.000 0.250 150 V C 1.505 177.517 176.094 -0.137 0.000 1.061 150 V CA 2.588 64.833 62.300 -0.091 0.000 1.064 150 V CB -0.733 31.050 31.823 -0.066 0.000 0.670 150 V HN 0.930 nan 8.190 nan 0.000 0.461 151 D N -0.640 119.685 120.400 -0.126 0.000 2.149 151 D HA -0.136 4.504 4.640 -0.000 0.000 0.201 151 D C 2.094 178.316 176.300 -0.129 0.000 0.972 151 D CA 1.100 55.022 54.000 -0.131 0.000 0.835 151 D CB -0.184 40.554 40.800 -0.102 0.000 0.966 151 D HN 0.537 nan 8.370 nan 0.000 0.476 152 E N 0.327 120.454 120.200 -0.123 0.000 2.114 152 E HA -0.199 4.151 4.350 -0.000 0.000 0.199 152 E C 2.075 178.578 176.600 -0.161 0.000 1.008 152 E CA 0.896 57.220 56.400 -0.127 0.000 0.810 152 E CB -0.168 29.458 29.700 -0.124 0.000 0.739 152 E HN 0.385 nan 8.360 nan 0.000 0.456 153 I N 0.357 120.820 120.570 -0.179 0.000 2.233 153 I HA -0.221 3.949 4.170 -0.000 0.000 0.243 153 I C 2.133 178.158 176.117 -0.153 0.000 1.093 153 I CA 0.431 61.628 61.300 -0.171 0.000 1.380 153 I CB -0.165 37.777 38.000 -0.096 0.000 1.067 153 I HN 0.102 nan 8.210 nan 0.000 0.413 154 L N 0.744 121.848 121.223 -0.198 0.000 2.079 154 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 154 L C 2.569 179.336 176.870 -0.171 0.000 1.081 154 L CA 1.676 56.370 54.840 -0.243 0.000 0.752 154 L CB -1.312 40.566 42.059 -0.301 0.000 0.896 154 L HN 0.245 nan 8.230 nan 0.000 0.433 155 R N -0.504 119.909 120.500 -0.145 0.000 2.115 155 R HA -0.133 4.207 4.340 -0.000 0.000 0.230 155 R C 2.088 178.324 176.300 -0.106 0.000 1.111 155 R CA 0.953 56.987 56.100 -0.110 0.000 0.976 155 R CB 0.099 30.342 30.300 -0.095 0.000 0.870 155 R HN 0.237 nan 8.270 nan 0.000 0.445 156 I N 0.897 121.382 120.570 -0.141 0.000 2.163 156 I HA -0.268 3.902 4.170 -0.000 0.000 0.240 156 I C 2.401 178.449 176.117 -0.115 0.000 1.081 156 I CA 1.289 62.494 61.300 -0.159 0.000 1.353 156 I CB -1.062 36.749 38.000 -0.315 0.000 1.054 156 I HN 0.175 nan 8.210 nan 0.000 0.407 157 I N 1.033 121.533 120.570 -0.116 0.000 2.194 157 I HA -0.326 3.844 4.170 -0.000 0.000 0.246 157 I C 2.176 178.220 176.117 -0.121 0.000 1.093 157 I CA 1.542 62.777 61.300 -0.108 0.000 1.355 157 I CB -0.403 37.536 38.000 -0.102 0.000 1.046 157 I HN 0.203 nan 8.210 nan 0.000 0.413 158 D N 0.762 121.100 120.400 -0.103 0.000 2.123 158 D HA -0.087 4.553 4.640 -0.000 0.000 0.200 158 D C 2.284 178.582 176.300 -0.004 0.000 0.976 158 D CA 1.466 55.427 54.000 -0.066 0.000 0.831 158 D CB -0.244 40.515 40.800 -0.068 0.000 0.974 158 D HN 0.315 nan 8.370 nan 0.000 0.469 159 A N 0.480 123.293 122.820 -0.012 0.000 1.978 159 A HA -0.147 4.173 4.320 -0.000 0.000 0.220 159 A C 2.292 179.869 177.584 -0.012 0.000 1.170 159 A CA 0.953 52.989 52.037 -0.002 0.000 0.636 159 A CB -0.666 18.320 19.000 -0.023 0.000 0.810 159 A HN 0.229 nan 8.150 nan 0.000 0.448 160 I N -1.179 119.387 120.570 -0.007 0.000 2.500 160 I HA -0.197 3.973 4.170 -0.000 0.000 0.252 160 I C 2.387 178.528 176.117 0.040 0.000 1.142 160 I CA 1.001 62.316 61.300 0.026 0.000 1.451 160 I CB -0.170 37.863 38.000 0.056 0.000 1.093 160 I HN 0.373 nan 8.210 nan 0.000 0.430 161 Q N -0.750 119.051 119.800 0.000 0.000 2.444 161 Q HA -0.055 4.285 4.340 -0.000 0.000 0.206 161 Q C 0.339 176.397 176.000 0.097 0.000 0.948 161 Q CA 0.216 56.025 55.803 0.010 0.000 0.946 161 Q CB 0.144 28.815 28.738 -0.111 0.000 1.027 161 Q HN 0.472 nan 8.270 nan 0.000 0.513 162 H N 0.000 119.064 119.070 -0.010 0.000 2.539 162 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 162 H CA 0.000 56.045 56.048 -0.004 0.000 1.023 162 H CB 0.000 29.751 29.762 -0.019 0.000 1.292 162 H HN 0.000 nan 8.280 nan 0.000 0.496