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 1xcl_1_A DATA FIRST_RESID 7 DATA SEQUENCE PLFAPGEDCG PAWRAAPAAY DTSDTHLQIL GKPVMERWET PYMHSLAAAA DATA SEQUENCE ASRGGRVLEV GFGMAIAASR VQQAPIKEHW IIECNDGVFQ RLQNWALKQP DATA SEQUENCE HKVVPLKGLW EEVAPTLPDG HFDGILYDTY PLSEETWHTH QFNFIKTHAF DATA SEQUENCE RLLKPGGILT YCNLTSWGEL MKSKYTDITA MFEETQVPAL LEAGFQRENI DATA SEQUENCE CTEVMALVPP ADCRYYAFPQ MITPLVTKH 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 7 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P C 0.000 177.345 177.300 0.074 0.000 1.155 7 P CA 0.000 63.227 63.100 0.212 0.000 0.800 7 P CB 0.000 31.856 31.700 0.260 0.000 0.726 8 L N 0.596 121.810 121.223 -0.016 0.000 2.081 8 L HA 0.027 -0.005 4.340 -7.287 0.000 0.212 8 L C 0.660 177.086 176.870 -0.740 0.000 1.080 8 L CA 1.747 56.337 54.840 -0.416 0.000 0.754 8 L CB -0.970 40.724 42.059 -0.609 0.000 0.893 8 L HN 0.435 nan 8.230 nan 0.000 0.433 9 F N -1.435 118.354 119.950 -0.268 0.000 2.529 9 F HA 0.637 0.764 4.527 -7.333 0.000 0.320 9 F C 0.424 176.269 175.800 0.076 0.000 1.118 9 F CA -1.235 56.696 58.000 -0.114 0.000 0.915 9 F CB 0.919 39.810 39.000 -0.183 0.000 1.161 9 F HN -0.234 nan 8.300 nan 0.000 0.445 10 A N 3.960 126.912 122.820 0.219 0.000 2.340 10 A HA 0.646 0.594 4.320 -7.287 0.000 0.268 10 A C -2.454 175.257 177.584 0.211 0.000 1.100 10 A CA -1.679 50.468 52.037 0.183 0.000 0.803 10 A CB -0.234 18.837 19.000 0.117 0.000 1.043 10 A HN 0.430 nan 8.150 nan 0.000 0.488 11 P HA 0.054 nan 4.420 nan 0.000 0.261 11 P C 1.059 178.436 177.300 0.129 0.000 1.173 11 P CA 1.918 65.113 63.100 0.159 0.000 0.760 11 P CB 0.325 32.098 31.700 0.122 0.000 0.783 12 G N 1.693 110.565 108.800 0.120 0.000 2.220 12 G HA2 -0.336 -0.748 3.960 -7.287 0.000 0.269 12 G HA3 -0.336 -0.748 3.960 -7.287 0.000 0.269 12 G C 0.297 175.256 174.900 0.098 0.000 0.977 12 G CA 0.423 45.579 45.100 0.093 0.000 0.634 12 G HN 0.685 nan 8.290 nan 0.000 0.539 13 E N 0.848 121.129 120.200 0.134 0.000 2.534 13 E HA 0.280 0.258 4.350 -7.287 0.000 0.264 13 E C -0.662 176.017 176.600 0.131 0.000 0.981 13 E CA 0.499 56.990 56.400 0.150 0.000 0.948 13 E CB 0.247 30.083 29.700 0.227 0.000 0.934 13 E HN 0.188 nan 8.360 nan 0.000 0.459 14 D N 3.384 123.856 120.400 0.119 0.000 2.602 14 D HA 0.193 0.461 4.640 -7.287 0.000 0.245 14 D C -0.860 175.515 176.300 0.125 0.000 1.325 14 D CA -0.611 53.447 54.000 0.097 0.000 0.952 14 D CB 0.748 41.584 40.800 0.061 0.000 1.317 14 D HN 0.383 nan 8.370 nan 0.000 0.577 15 C N 2.870 122.271 119.300 0.168 0.000 2.855 15 C HA 0.394 0.482 4.460 -7.287 0.000 0.279 15 C C 2.219 177.351 174.990 0.237 0.000 1.270 15 C CA 0.128 59.296 59.018 0.250 0.000 1.702 15 C CB -0.599 27.406 27.740 0.442 0.000 1.949 15 C HN 0.746 nan 8.230 nan 0.000 0.618 16 G N 3.487 112.354 108.800 0.111 0.000 2.587 16 G HA2 -0.195 -0.607 3.960 -7.287 0.000 0.217 16 G HA3 -0.195 -0.607 3.960 -7.287 0.000 0.217 16 G C 0.108 175.067 174.900 0.098 0.000 1.240 16 G CA 1.319 46.456 45.100 0.061 0.000 0.794 16 G HN 0.448 nan 8.290 nan 0.000 0.580 17 P HA -0.013 nan 4.420 nan 0.000 0.219 17 P C 1.554 178.900 177.300 0.076 0.000 1.146 17 P CA 1.900 65.036 63.100 0.059 0.000 0.808 17 P CB -0.105 31.619 31.700 0.040 0.000 0.779 18 A N -1.835 121.048 122.820 0.105 0.000 2.195 18 A HA -0.001 -0.053 4.320 -7.287 0.000 0.210 18 A C 2.097 179.732 177.584 0.085 0.000 1.165 18 A CA -0.213 51.869 52.037 0.075 0.000 0.806 18 A CB -1.468 17.563 19.000 0.052 0.000 0.847 18 A HN 0.163 nan 8.150 nan 0.000 0.482 19 W N 1.314 122.601 121.300 -0.022 0.000 2.335 19 W HA -0.201 -0.077 4.660 -7.560 0.000 0.311 19 W C 2.341 178.841 176.519 -0.031 0.000 1.213 19 W CA 2.047 59.376 57.345 -0.028 0.000 1.274 19 W CB -0.246 29.200 29.460 -0.023 0.000 1.148 19 W HN 0.410 nan 8.180 nan 0.000 0.498 20 R N 0.500 121.092 120.500 0.154 0.000 2.083 20 R HA -0.180 -0.212 4.340 -7.287 0.000 0.237 20 R C 2.042 178.323 176.300 -0.032 0.000 1.137 20 R CA 2.190 58.327 56.100 0.061 0.000 0.951 20 R CB -0.679 29.649 30.300 0.047 0.000 0.851 20 R HN 0.086 nan 8.270 nan 0.000 0.434 21 A N 0.078 122.873 122.820 -0.042 0.000 2.275 21 A HA 0.370 0.318 4.320 -7.287 0.000 0.212 21 A C 0.618 178.137 177.584 -0.109 0.000 1.201 21 A CA 0.349 52.350 52.037 -0.061 0.000 0.843 21 A CB 0.073 19.051 19.000 -0.036 0.000 0.873 21 A HN 0.420 nan 8.150 nan 0.000 0.492 22 A N 1.461 124.171 122.820 -0.183 0.000 2.488 22 A HA 0.516 0.464 4.320 -7.287 0.000 0.249 22 A C -2.445 174.980 177.584 -0.266 0.000 1.083 22 A CA -1.060 50.826 52.037 -0.251 0.000 0.768 22 A CB -0.372 18.388 19.000 -0.400 0.000 1.017 22 A HN 0.227 nan 8.150 nan 0.000 0.496 23 P HA 0.245 nan 4.420 nan 0.000 0.268 23 P C -0.458 176.701 177.300 -0.235 0.000 1.205 23 P CA 0.259 63.259 63.100 -0.167 0.000 0.771 23 P CB 0.745 32.374 31.700 -0.118 0.000 0.858 24 A N 3.054 125.765 122.820 -0.182 0.000 2.478 24 A HA 0.557 0.505 4.320 -7.287 0.000 0.327 24 A C 0.393 177.838 177.584 -0.232 0.000 1.431 24 A CA -0.512 51.371 52.037 -0.257 0.000 1.014 24 A CB -0.502 18.422 19.000 -0.127 0.000 1.143 24 A HN 0.524 nan 8.150 nan 0.000 0.532 25 A N 3.098 125.746 122.820 -0.287 0.000 2.343 25 A HA 0.564 0.512 4.320 -7.287 0.000 0.305 25 A C -0.829 176.618 177.584 -0.228 0.000 1.308 25 A CA -0.153 51.778 52.037 -0.178 0.000 0.949 25 A CB -0.429 18.487 19.000 -0.139 0.000 1.148 25 A HN 0.684 nan 8.150 nan 0.000 0.545 26 Y N 2.575 122.853 120.300 -0.036 0.000 2.367 26 Y HA 0.291 0.487 4.550 -7.257 0.000 0.342 26 Y C 0.629 176.530 175.900 0.001 0.000 0.979 26 Y CA -0.918 57.173 58.100 -0.015 0.000 1.161 26 Y CB 0.961 39.410 38.460 -0.018 0.000 1.155 26 Y HN 0.823 nan 8.280 nan 0.000 0.503 27 D N -0.534 119.950 120.400 0.141 0.000 2.362 27 D HA -0.069 0.199 4.640 -7.287 0.000 0.238 27 D C 1.245 177.606 176.300 0.103 0.000 1.212 27 D CA -0.022 54.038 54.000 0.099 0.000 0.902 27 D CB 0.442 41.296 40.800 0.091 0.000 1.180 27 D HN 0.628 nan 8.370 nan 0.000 0.445 28 T N -2.803 111.792 114.554 0.068 0.000 3.077 28 T HA -0.133 -0.155 4.350 -7.287 0.000 0.269 28 T C 1.260 175.993 174.700 0.055 0.000 1.146 28 T CA 1.048 63.180 62.100 0.054 0.000 1.091 28 T CB -0.571 68.318 68.868 0.036 0.000 0.892 28 T HN 0.427 nan 8.240 nan 0.000 0.533 29 S N 0.076 115.820 115.700 0.074 0.000 2.523 29 S HA 0.228 0.326 4.470 -7.287 0.000 0.217 29 S C 0.352 174.995 174.600 0.071 0.000 0.996 29 S CA 0.081 58.322 58.200 0.069 0.000 0.921 29 S CB -0.163 63.086 63.200 0.082 0.000 0.829 29 S HN 0.414 nan 8.310 nan 0.000 0.495 30 D N 1.189 121.645 120.400 0.093 0.000 2.705 30 D HA -0.147 0.121 4.640 -7.287 0.000 0.240 30 D C 0.423 176.763 176.300 0.068 0.000 1.137 30 D CA 1.212 55.269 54.000 0.095 0.000 0.677 30 D CB -1.483 39.341 40.800 0.040 0.000 1.049 30 D HN 0.436 nan 8.370 nan 0.000 0.427 31 T N -1.382 113.224 114.554 0.088 0.000 3.004 31 T HA 0.185 0.163 4.350 -7.287 0.000 0.266 31 T C -0.200 174.357 174.700 -0.239 0.000 0.986 31 T CA 0.223 62.308 62.100 -0.025 0.000 0.902 31 T CB 0.095 68.992 68.868 0.047 0.000 1.118 31 T HN 0.385 nan 8.240 nan 0.000 0.522 32 H N -0.045 119.056 119.070 0.052 0.000 2.996 32 H HA 0.616 0.793 4.556 -7.299 0.000 0.368 32 H C -1.454 173.837 175.328 -0.061 0.000 1.185 32 H CA -0.663 55.394 56.048 0.015 0.000 1.160 32 H CB 1.791 31.569 29.762 0.026 0.000 1.820 32 H HN 0.072 nan 8.280 nan 0.000 0.547 33 L N 2.358 123.553 121.223 -0.046 0.000 2.406 33 L HA 0.470 0.438 4.340 -7.287 0.000 0.272 33 L C -1.316 175.388 176.870 -0.277 0.000 0.980 33 L CA -0.452 54.190 54.840 -0.330 0.000 0.831 33 L CB 1.675 43.462 42.059 -0.454 0.000 1.253 33 L HN 0.719 nan 8.230 nan 0.000 0.406 34 Q N 4.962 124.577 119.800 -0.309 0.000 2.353 34 Q HA 0.686 0.654 4.340 -7.287 0.000 0.268 34 Q C -1.796 173.991 176.000 -0.355 0.000 1.045 34 Q CA -0.648 54.991 55.803 -0.274 0.000 0.811 34 Q CB 2.728 31.356 28.738 -0.183 0.000 1.305 34 Q HN 0.704 nan 8.270 nan 0.000 0.447 35 I N 4.315 124.644 120.570 -0.402 0.000 2.607 35 I HA 0.210 0.008 4.170 -7.287 0.000 0.290 35 I C -0.146 175.701 176.117 -0.450 0.000 1.129 35 I CA -0.738 60.232 61.300 -0.549 0.000 1.042 35 I CB 1.966 39.378 38.000 -0.979 0.000 1.242 35 I HN 0.837 nan 8.210 nan 0.000 0.421 36 L N 6.152 127.163 121.223 -0.353 0.000 3.737 36 L HA -0.296 -0.328 4.340 -7.287 0.000 0.418 36 L C 1.204 177.994 176.870 -0.134 0.000 1.216 36 L CA 0.877 55.599 54.840 -0.197 0.000 0.915 36 L CB -1.638 40.348 42.059 -0.122 0.000 1.834 36 L HN 1.193 nan 8.230 nan 0.000 0.943 37 G N -1.662 107.046 108.800 -0.154 0.000 2.184 37 G HA2 -0.288 -0.700 3.960 -7.287 0.000 0.264 37 G HA3 -0.288 -0.700 3.960 -7.287 0.000 0.264 37 G C 0.334 175.150 174.900 -0.139 0.000 0.975 37 G CA 0.670 45.696 45.100 -0.125 0.000 0.642 37 G HN 0.289 nan 8.290 nan 0.000 0.536 38 K N 0.776 121.073 120.400 -0.171 0.000 2.130 38 K HA 0.498 0.445 4.320 -7.287 0.000 0.268 38 K C -2.624 173.844 176.600 -0.221 0.000 0.983 38 K CA -2.250 53.920 56.287 -0.195 0.000 0.893 38 K CB 2.071 34.473 32.500 -0.164 0.000 1.066 38 K HN 0.100 nan 8.250 nan 0.000 0.450 39 P HA 0.131 nan 4.420 nan 0.000 0.262 39 P C 0.619 177.760 177.300 -0.265 0.000 1.620 39 P CA -0.290 62.771 63.100 -0.065 0.000 1.089 39 P CB 0.515 32.327 31.700 0.187 0.000 1.601 40 V N 2.417 122.068 119.914 -0.438 0.000 2.407 40 V HA -0.008 -0.260 4.120 -7.287 0.000 0.245 40 V C 1.144 177.032 176.094 -0.344 0.000 1.041 40 V CA 1.858 63.782 62.300 -0.626 0.000 1.040 40 V CB -0.503 30.986 31.823 -0.556 0.000 0.671 40 V HN 0.428 nan 8.190 nan 0.000 0.455 41 M N -0.451 119.010 119.600 -0.231 0.000 2.470 41 M HA 0.519 0.627 4.480 -7.287 0.000 0.285 41 M C -1.784 174.450 176.300 -0.110 0.000 1.213 41 M CA -0.806 54.383 55.300 -0.185 0.000 0.901 41 M CB 2.230 34.711 32.600 -0.197 0.000 1.718 41 M HN 0.166 nan 8.290 nan 0.000 0.469 42 E N 1.894 121.992 120.200 -0.171 0.000 2.275 42 E HA 0.385 0.363 4.350 -7.287 0.000 0.270 42 E C -0.346 176.011 176.600 -0.406 0.000 0.882 42 E CA -0.604 55.644 56.400 -0.254 0.000 0.758 42 E CB 2.314 32.025 29.700 0.018 0.000 1.195 42 E HN 0.731 nan 8.360 nan 0.000 0.419 43 R N 2.891 123.216 120.500 -0.293 0.000 2.200 43 R HA -0.104 -0.136 4.340 -7.287 0.000 0.234 43 R C 1.740 177.938 176.300 -0.170 0.000 1.127 43 R CA 1.699 57.674 56.100 -0.208 0.000 0.989 43 R CB 0.018 30.250 30.300 -0.114 0.000 0.869 43 R HN 0.728 nan 8.270 nan 0.000 0.459 44 W N 0.711 121.952 121.300 -0.099 0.000 2.421 44 W HA -0.126 0.159 4.660 -7.291 0.000 0.270 44 W C 0.110 176.601 176.519 -0.047 0.000 1.233 44 W CA 0.631 57.938 57.345 -0.064 0.000 1.226 44 W CB -0.350 29.081 29.460 -0.048 0.000 1.121 44 W HN 0.126 nan 8.180 nan 0.000 0.579 45 E N 0.841 120.580 120.200 -0.769 0.000 2.511 45 E HA -0.070 -0.092 4.350 -7.287 0.000 0.196 45 E C 1.875 178.311 176.600 -0.274 0.000 1.066 45 E CA 0.991 57.004 56.400 -0.646 0.000 0.871 45 E CB -0.298 28.913 29.700 -0.814 0.000 0.863 45 E HN 0.082 nan 8.360 nan 0.000 0.520 46 T N 1.954 116.347 114.554 -0.270 0.000 2.635 46 T HA -0.198 -0.220 4.350 -7.287 0.000 0.265 46 T C -0.871 173.553 174.700 -0.460 0.000 1.058 46 T CA 1.958 63.838 62.100 -0.367 0.000 1.162 46 T CB -1.240 67.422 68.868 -0.343 0.000 0.859 46 T HN 0.233 nan 8.240 nan 0.000 0.449 47 P HA -0.057 nan 4.420 nan 0.000 0.217 47 P C 1.121 178.435 177.300 0.023 0.000 1.150 47 P CA 1.019 64.052 63.100 -0.111 0.000 0.832 47 P CB -0.149 31.553 31.700 0.003 0.000 0.787 48 Y N -0.802 119.440 120.300 -0.096 0.000 2.243 48 Y HA -0.122 0.050 4.550 -7.296 0.000 0.293 48 Y C 2.248 178.113 175.900 -0.059 0.000 1.124 48 Y CA 1.010 59.074 58.100 -0.061 0.000 1.159 48 Y CB -0.358 38.051 38.460 -0.085 0.000 1.008 48 Y HN -0.254 nan 8.280 nan 0.000 0.527 49 M N -0.019 119.454 119.600 -0.211 0.000 2.108 49 M HA -0.271 -0.163 4.480 -7.287 0.000 0.261 49 M C 1.946 178.211 176.300 -0.058 0.000 1.066 49 M CA 1.855 57.019 55.300 -0.227 0.000 1.107 49 M CB -1.613 30.910 32.600 -0.129 0.000 1.356 49 M HN 0.507 nan 8.290 nan 0.000 0.406 50 H N -1.502 117.483 119.070 -0.142 0.000 2.456 50 H HA -0.084 0.099 4.556 -7.288 0.000 0.296 50 H C 2.413 177.683 175.328 -0.096 0.000 1.079 50 H CA 1.225 57.218 56.048 -0.092 0.000 1.322 50 H CB 0.171 29.908 29.762 -0.043 0.000 1.388 50 H HN 0.369 nan 8.280 nan 0.000 0.538 51 S N 0.655 116.364 115.700 0.014 0.000 2.368 51 S HA -0.097 0.001 4.470 -7.287 0.000 0.224 51 S C 2.151 176.685 174.600 -0.110 0.000 1.029 51 S CA 0.648 58.831 58.200 -0.027 0.000 0.988 51 S CB -0.193 63.019 63.200 0.019 0.000 0.838 51 S HN 0.287 nan 8.310 nan 0.000 0.462 52 L N 1.047 122.123 121.223 -0.245 0.000 2.093 52 L HA -0.016 -0.048 4.340 -7.287 0.000 0.208 52 L C 2.993 179.786 176.870 -0.129 0.000 1.085 52 L CA 1.127 55.828 54.840 -0.231 0.000 0.755 52 L CB -0.740 41.105 42.059 -0.355 0.000 0.904 52 L HN 0.418 nan 8.230 nan 0.000 0.435 53 A N 0.273 123.026 122.820 -0.113 0.000 1.877 53 A HA -0.148 -0.200 4.320 -7.287 0.000 0.216 53 A C 2.537 180.074 177.584 -0.079 0.000 1.186 53 A CA 1.667 53.649 52.037 -0.091 0.000 0.620 53 A CB -0.739 18.200 19.000 -0.102 0.000 0.822 53 A HN 0.374 nan 8.150 nan 0.000 0.443 54 A N -0.409 122.372 122.820 -0.064 0.000 2.019 54 A HA 0.182 0.130 4.320 -7.287 0.000 0.219 54 A C 2.383 179.943 177.584 -0.039 0.000 1.164 54 A CA 2.012 54.020 52.037 -0.047 0.000 0.644 54 A CB -0.742 18.243 19.000 -0.026 0.000 0.805 54 A HN 0.960 nan 8.150 nan 0.000 0.449 55 A N -0.279 122.516 122.820 -0.042 0.000 1.874 55 A HA 0.325 0.273 4.320 -7.287 0.000 0.214 55 A C 2.466 180.036 177.584 -0.023 0.000 1.189 55 A CA 1.549 53.568 52.037 -0.029 0.000 0.615 55 A CB -0.992 17.988 19.000 -0.034 0.000 0.830 55 A HN 1.010 nan 8.150 nan 0.000 0.443 56 A N -0.470 122.331 122.820 -0.031 0.000 2.019 56 A HA 0.266 0.214 4.320 -7.287 0.000 0.219 56 A C 2.067 179.635 177.584 -0.027 0.000 1.164 56 A CA 1.774 53.800 52.037 -0.018 0.000 0.644 56 A CB -0.554 18.433 19.000 -0.022 0.000 0.805 56 A HN 1.080 nan 8.150 nan 0.000 0.449 57 A N -0.072 122.718 122.820 -0.051 0.000 2.387 57 A HA 0.317 0.265 4.320 -7.287 0.000 0.234 57 A C 1.871 179.426 177.584 -0.048 0.000 1.253 57 A CA 0.890 52.888 52.037 -0.066 0.000 0.894 57 A CB -0.573 18.366 19.000 -0.102 0.000 0.963 57 A HN 0.788 nan 8.150 nan 0.000 0.508 58 S N -0.610 115.072 115.700 -0.030 0.000 2.547 58 S HA -0.053 0.045 4.470 -7.287 0.000 0.235 58 S C 1.485 176.077 174.600 -0.013 0.000 0.980 58 S CA 1.068 59.256 58.200 -0.019 0.000 0.941 58 S CB -0.193 63.002 63.200 -0.010 0.000 0.763 58 S HN 0.520 nan 8.310 nan 0.000 0.532 59 R N 0.428 120.921 120.500 -0.012 0.000 2.437 59 R HA 0.403 0.371 4.340 -7.287 0.000 0.257 59 R C 1.390 177.679 176.300 -0.019 0.000 0.927 59 R CA 0.569 56.664 56.100 -0.007 0.000 1.078 59 R CB 0.449 30.753 30.300 0.006 0.000 1.161 59 R HN 0.512 nan 8.270 nan 0.000 0.529 60 G N -0.185 108.594 108.800 -0.035 0.000 2.569 60 G HA2 -0.076 -0.488 3.960 -7.287 0.000 0.259 60 G HA3 -0.076 -0.488 3.960 -7.287 0.000 0.259 60 G C 0.585 175.463 174.900 -0.036 0.000 1.263 60 G CA -0.425 44.644 45.100 -0.053 0.000 0.928 60 G HN 0.709 nan 8.290 nan 0.000 0.572 61 G N -0.399 108.381 108.800 -0.033 0.000 2.574 61 G HA2 -0.054 -0.466 3.960 -7.287 0.000 0.286 61 G HA3 -0.054 -0.466 3.960 -7.287 0.000 0.286 61 G C 0.415 175.323 174.900 0.013 0.000 1.212 61 G CA 1.471 46.560 45.100 -0.017 0.000 0.979 61 G HN 1.754 nan 8.290 nan 0.000 0.557 62 R N -0.311 120.194 120.500 0.008 0.000 2.229 62 R HA 0.565 0.533 4.340 -7.287 0.000 0.328 62 R C -0.488 175.931 176.300 0.198 0.000 1.009 62 R CA -0.479 55.667 56.100 0.078 0.000 0.864 62 R CB 0.996 31.207 30.300 -0.148 0.000 1.085 62 R HN 0.492 nan 8.270 nan 0.000 0.453 63 V N 6.264 126.323 119.914 0.242 0.000 2.459 63 V HA 0.353 0.101 4.120 -7.287 0.000 0.295 63 V C -0.654 175.568 176.094 0.213 0.000 1.029 63 V CA -0.946 61.465 62.300 0.186 0.000 0.874 63 V CB 1.499 33.350 31.823 0.047 0.000 0.985 63 V HN 0.610 nan 8.190 nan 0.000 0.438 64 L N 4.239 125.403 121.223 -0.099 0.000 2.296 64 L HA 0.655 0.623 4.340 -7.287 0.000 0.286 64 L C -0.328 176.509 176.870 -0.055 0.000 1.023 64 L CA 0.189 54.842 54.840 -0.311 0.000 0.812 64 L CB 1.439 42.781 42.059 -1.196 0.000 1.223 64 L HN 0.813 nan 8.230 nan 0.000 0.421 65 E N 4.017 124.260 120.200 0.071 0.000 2.191 65 E HA 0.512 0.490 4.350 -7.287 0.000 0.263 65 E C -1.683 174.906 176.600 -0.019 0.000 0.881 65 E CA -0.802 55.635 56.400 0.061 0.000 0.757 65 E CB 1.731 31.564 29.700 0.223 0.000 1.147 65 E HN 0.550 nan 8.360 nan 0.000 0.414 66 V N 3.563 123.391 119.914 -0.144 0.000 2.333 66 V HA 0.680 0.428 4.120 -7.287 0.000 0.274 66 V C 0.345 176.283 176.094 -0.260 0.000 1.028 66 V CA 0.042 62.207 62.300 -0.225 0.000 0.851 66 V CB 0.659 32.192 31.823 -0.484 0.000 1.000 66 V HN 0.905 nan 8.190 nan 0.000 0.456 67 G N 3.615 112.360 108.800 -0.091 0.000 3.439 67 G HA2 -0.187 -0.599 3.960 -7.287 0.000 0.686 67 G HA3 -0.187 -0.599 3.960 -7.287 0.000 0.686 67 G C -0.501 174.405 174.900 0.011 0.000 1.075 67 G CA -0.028 45.036 45.100 -0.059 0.000 0.926 67 G HN 0.717 nan 8.290 nan 0.000 0.485 68 F N 2.886 122.782 119.950 -0.090 0.000 2.317 68 F HA 0.358 0.512 4.527 -7.289 0.000 0.290 68 F C 2.330 178.045 175.800 -0.142 0.000 1.075 68 F CA 2.309 60.220 58.000 -0.149 0.000 1.380 68 F CB 0.049 38.962 39.000 -0.145 0.000 1.093 68 F HN 1.587 nan 8.300 nan 0.000 0.524 69 G N 1.546 110.292 108.800 -0.091 0.000 2.774 69 G HA2 -0.436 -0.848 3.960 -7.287 0.000 0.342 69 G HA3 -0.436 -0.848 3.960 -7.287 0.000 0.342 69 G C 0.826 175.609 174.900 -0.195 0.000 1.185 69 G CA 0.930 45.939 45.100 -0.151 0.000 0.956 69 G HN 0.353 nan 8.290 nan 0.000 0.561 70 M N 1.850 121.253 119.600 -0.329 0.000 2.484 70 M HA 0.510 0.618 4.480 -7.287 0.000 0.307 70 M C 1.471 177.449 176.300 -0.537 0.000 1.149 70 M CA 0.776 55.923 55.300 -0.256 0.000 0.972 70 M CB 0.701 33.231 32.600 -0.118 0.000 1.400 70 M HN 1.837 nan 8.290 nan 0.000 0.508 71 A N 0.312 122.491 122.820 -1.069 0.000 2.798 71 A HA -0.231 -0.283 4.320 -7.287 0.000 0.282 71 A C 0.993 178.257 177.584 -0.533 0.000 1.464 71 A CA 1.007 52.310 52.037 -1.224 0.000 0.844 71 A CB -2.427 15.789 19.000 -1.307 0.000 1.006 71 A HN 0.645 nan 8.150 nan 0.000 0.577 72 I N -1.283 119.076 120.570 -0.352 0.000 2.277 72 I HA -0.115 -0.317 4.170 -7.287 0.000 0.243 72 I C 2.729 178.821 176.117 -0.041 0.000 1.094 72 I CA 1.403 62.633 61.300 -0.117 0.000 1.393 72 I CB -0.357 37.578 38.000 -0.110 0.000 1.078 72 I HN 0.491 nan 8.210 nan 0.000 0.417 73 A N 0.609 123.358 122.820 -0.117 0.000 1.929 73 A HA -0.040 -0.092 4.320 -7.287 0.000 0.216 73 A C 2.496 180.047 177.584 -0.055 0.000 1.176 73 A CA 1.502 53.492 52.037 -0.078 0.000 0.628 73 A CB -0.741 18.186 19.000 -0.122 0.000 0.816 73 A HN 0.398 nan 8.150 nan 0.000 0.444 74 A N -0.373 122.389 122.820 -0.097 0.000 1.877 74 A HA -0.091 -0.143 4.320 -7.287 0.000 0.216 74 A C 2.414 180.190 177.584 0.319 0.000 1.186 74 A CA 2.077 54.173 52.037 0.098 0.000 0.620 74 A CB -0.894 17.910 19.000 -0.326 0.000 0.822 74 A HN 0.434 nan 8.150 nan 0.000 0.443 75 S N -0.921 114.902 115.700 0.206 0.000 2.419 75 S HA -0.123 -0.025 4.470 -7.287 0.000 0.233 75 S C 2.065 176.740 174.600 0.124 0.000 1.016 75 S CA 1.512 59.923 58.200 0.352 0.000 0.974 75 S CB -0.250 63.105 63.200 0.259 0.000 0.786 75 S HN 0.591 nan 8.310 nan 0.000 0.492 76 R N 1.474 121.939 120.500 -0.057 0.000 2.119 76 R HA 0.127 0.095 4.340 -7.287 0.000 0.222 76 R C 1.811 178.051 176.300 -0.098 0.000 1.088 76 R CA 0.912 56.882 56.100 -0.218 0.000 0.984 76 R CB -0.938 29.070 30.300 -0.487 0.000 0.884 76 R HN 0.248 nan 8.270 nan 0.000 0.447 77 V N 0.918 120.804 119.914 -0.047 0.000 2.427 77 V HA -0.189 -0.441 4.120 -7.287 0.000 0.248 77 V C 2.039 178.091 176.094 -0.070 0.000 1.051 77 V CA 1.625 63.853 62.300 -0.120 0.000 1.048 77 V CB -0.441 31.203 31.823 -0.298 0.000 0.666 77 V HN 0.342 nan 8.190 nan 0.000 0.456 78 Q N -0.285 119.577 119.800 0.102 0.000 2.364 78 Q HA -0.144 -0.176 4.340 -7.287 0.000 0.207 78 Q C 2.117 178.228 176.000 0.185 0.000 0.970 78 Q CA 1.086 57.019 55.803 0.216 0.000 0.888 78 Q CB -0.159 28.752 28.738 0.288 0.000 0.951 78 Q HN 0.713 nan 8.270 nan 0.000 0.469 79 Q N -0.663 119.183 119.800 0.076 0.000 2.451 79 Q HA 0.177 0.145 4.340 -7.287 0.000 0.206 79 Q C 0.291 176.312 176.000 0.034 0.000 0.947 79 Q CA 0.089 55.924 55.803 0.053 0.000 0.937 79 Q CB 0.443 29.178 28.738 -0.006 0.000 1.025 79 Q HN 0.136 nan 8.270 nan 0.000 0.511 80 A N 1.687 124.494 122.820 -0.021 0.000 2.264 80 A HA 0.375 0.323 4.320 -7.287 0.000 0.304 80 A C -2.096 175.399 177.584 -0.148 0.000 1.100 80 A CA -1.526 50.468 52.037 -0.071 0.000 0.839 80 A CB 0.074 19.011 19.000 -0.104 0.000 1.121 80 A HN -0.083 nan 8.150 nan 0.000 0.496 81 P HA 0.128 nan 4.420 nan 0.000 0.271 81 P C -0.201 176.942 177.300 -0.261 0.000 1.535 81 P CA -0.156 62.862 63.100 -0.135 0.000 0.820 81 P CB -0.594 31.080 31.700 -0.043 0.000 1.606 82 I N 0.213 120.498 120.570 -0.476 0.000 3.112 82 I HA -0.060 -0.262 4.170 -7.287 0.000 0.284 82 I C 1.774 177.697 176.117 -0.323 0.000 1.227 82 I CA 0.688 61.763 61.300 -0.375 0.000 1.369 82 I CB 0.287 38.075 38.000 -0.352 0.000 1.376 82 I HN -0.074 nan 8.210 nan 0.000 0.608 83 K N 1.140 121.497 120.400 -0.072 0.000 2.306 83 K HA 0.254 0.202 4.320 -7.287 0.000 0.200 83 K C -0.281 176.414 176.600 0.158 0.000 1.083 83 K CA 0.373 56.696 56.287 0.059 0.000 0.959 83 K CB 0.401 32.934 32.500 0.055 0.000 0.994 83 K HN 0.552 nan 8.250 nan 0.000 0.492 84 E N -0.336 119.985 120.200 0.201 0.000 2.331 84 E HA 0.206 0.184 4.350 -7.287 0.000 0.275 84 E C -1.616 175.274 176.600 0.483 0.000 0.895 84 E CA -0.495 56.123 56.400 0.362 0.000 0.753 84 E CB 2.410 32.416 29.700 0.509 0.000 1.216 84 E HN 0.124 nan 8.360 nan 0.000 0.434 85 H N 2.575 121.882 119.070 0.395 0.000 2.791 85 H HA 0.209 0.392 4.556 -7.288 0.000 0.272 85 H C -1.311 174.284 175.328 0.445 0.000 1.188 85 H CA -0.949 55.333 56.048 0.390 0.000 1.436 85 H CB 0.543 30.488 29.762 0.306 0.000 1.467 85 H HN 0.385 nan 8.280 nan 0.000 0.500 86 W N 5.739 127.224 121.300 0.308 0.000 2.322 86 W HA 0.293 0.579 4.660 -7.291 0.000 0.307 86 W C -0.285 176.272 176.519 0.063 0.000 1.220 86 W CA -0.640 56.822 57.345 0.194 0.000 1.210 86 W CB 0.170 29.819 29.460 0.315 0.000 1.223 86 W HN 0.422 nan 8.180 nan 0.000 0.511 87 I N 5.049 125.718 120.570 0.165 0.000 2.447 87 I HA 0.470 0.268 4.170 -7.287 0.000 0.287 87 I C -0.920 175.274 176.117 0.128 0.000 1.023 87 I CA -0.767 60.576 61.300 0.072 0.000 1.083 87 I CB 0.726 38.671 38.000 -0.093 0.000 1.245 87 I HN 0.241 nan 8.210 nan 0.000 0.434 88 I N 6.768 127.416 120.570 0.130 0.000 2.331 88 I HA 0.503 0.301 4.170 -7.287 0.000 0.292 88 I C -0.570 175.639 176.117 0.154 0.000 0.998 88 I CA -0.366 61.026 61.300 0.153 0.000 1.267 88 I CB 1.436 39.531 38.000 0.157 0.000 1.386 88 I HN 0.534 nan 8.210 nan 0.000 0.476 89 E N 5.001 125.315 120.200 0.191 0.000 2.311 89 E HA 0.246 0.224 4.350 -7.287 0.000 0.281 89 E C -0.161 176.529 176.600 0.150 0.000 0.905 89 E CA -0.793 55.739 56.400 0.219 0.000 0.778 89 E CB 1.345 31.240 29.700 0.325 0.000 1.240 89 E HN 0.694 nan 8.360 nan 0.000 0.410 90 C N 3.683 123.072 119.300 0.148 0.000 2.611 90 C HA 0.392 0.480 4.460 -7.287 0.000 0.282 90 C C 0.832 175.918 174.990 0.160 0.000 1.321 90 C CA -0.377 58.706 59.018 0.109 0.000 1.747 90 C CB -0.590 27.212 27.740 0.103 0.000 2.124 90 C HN 0.666 nan 8.230 nan 0.000 0.531 91 N N 1.938 120.784 118.700 0.244 0.000 2.497 91 N HA 0.015 0.382 4.740 -7.287 0.000 0.271 91 N C 0.035 175.611 175.510 0.111 0.000 1.142 91 N CA 0.249 53.380 53.050 0.136 0.000 0.965 91 N CB 0.647 39.160 38.487 0.043 0.000 1.077 91 N HN 0.348 nan 8.380 nan 0.000 0.462 92 D N 3.535 123.966 120.400 0.051 0.000 2.104 92 D HA -0.120 0.148 4.640 -7.287 0.000 0.194 92 D C 1.681 178.051 176.300 0.116 0.000 0.994 92 D CA 1.358 55.404 54.000 0.077 0.000 0.830 92 D CB -0.406 40.410 40.800 0.026 0.000 0.959 92 D HN 0.821 nan 8.370 nan 0.000 0.452 93 G N 0.669 109.508 108.800 0.065 0.000 2.418 93 G HA2 -0.193 -0.605 3.960 -7.287 0.000 0.217 93 G HA3 -0.193 -0.605 3.960 -7.287 0.000 0.217 93 G C 1.860 176.862 174.900 0.171 0.000 1.158 93 G CA 0.896 46.051 45.100 0.092 0.000 0.771 93 G HN 0.256 nan 8.290 nan 0.000 0.545 94 V N 0.116 120.147 119.914 0.195 0.000 2.358 94 V HA -0.064 -0.316 4.120 -7.287 0.000 0.246 94 V C 2.301 178.529 176.094 0.223 0.000 1.047 94 V CA 1.507 63.979 62.300 0.285 0.000 1.035 94 V CB -0.689 31.305 31.823 0.284 0.000 0.658 94 V HN 0.359 nan 8.190 nan 0.000 0.452 95 F N 0.900 120.881 119.950 0.051 0.000 2.202 95 F HA -0.258 -0.107 4.527 -7.294 0.000 0.301 95 F C 2.567 178.336 175.800 -0.053 0.000 1.082 95 F CA 2.049 60.028 58.000 -0.036 0.000 1.313 95 F CB -0.015 38.972 39.000 -0.022 0.000 1.024 95 F HN 0.149 nan 8.300 nan 0.000 0.495 96 Q N 0.551 120.382 119.800 0.051 0.000 2.119 96 Q HA -0.163 -0.195 4.340 -7.287 0.000 0.201 96 Q C 2.166 178.113 176.000 -0.088 0.000 0.972 96 Q CA 1.502 57.291 55.803 -0.025 0.000 0.847 96 Q CB -0.209 28.555 28.738 0.043 0.000 0.903 96 Q HN 0.137 nan 8.270 nan 0.000 0.433 97 R N -0.052 120.431 120.500 -0.029 0.000 2.081 97 R HA -0.100 -0.132 4.340 -7.287 0.000 0.235 97 R C 2.189 178.465 176.300 -0.040 0.000 1.131 97 R CA 1.091 57.188 56.100 -0.005 0.000 0.960 97 R CB -1.166 29.163 30.300 0.048 0.000 0.856 97 R HN 0.367 nan 8.270 nan 0.000 0.436 98 L N 1.541 122.549 121.223 -0.358 0.000 2.083 98 L HA -0.141 -0.173 4.340 -7.287 0.000 0.209 98 L C 2.075 178.647 176.870 -0.496 0.000 1.083 98 L CA 1.731 56.002 54.840 -0.949 0.000 0.752 98 L CB -0.423 40.803 42.059 -1.389 0.000 0.899 98 L HN 0.113 nan 8.230 nan 0.000 0.433 99 Q N -0.733 118.771 119.800 -0.493 0.000 2.119 99 Q HA -0.150 -0.182 4.340 -7.287 0.000 0.201 99 Q C 1.902 177.807 176.000 -0.158 0.000 0.972 99 Q CA 1.526 57.117 55.803 -0.353 0.000 0.847 99 Q CB -0.070 28.474 28.738 -0.324 0.000 0.903 99 Q HN 0.574 nan 8.270 nan 0.000 0.433 100 N N -0.239 118.408 118.700 -0.089 0.000 2.188 100 N HA -0.171 0.197 4.740 -7.287 0.000 0.184 100 N C 1.091 176.618 175.510 0.030 0.000 1.018 100 N CA 0.964 53.998 53.050 -0.027 0.000 0.858 100 N CB -0.421 38.063 38.487 -0.006 0.000 0.989 100 N HN 0.371 nan 8.380 nan 0.000 0.426 101 W N 1.992 123.222 121.300 -0.116 0.000 2.379 101 W HA 0.051 0.348 4.660 -7.271 0.000 0.307 101 W C 2.275 178.751 176.519 -0.073 0.000 1.200 101 W CA 1.960 59.277 57.345 -0.047 0.000 1.297 101 W CB -0.431 29.083 29.460 0.090 0.000 1.140 101 W HN 0.054 nan 8.180 nan 0.000 0.507 102 A N 0.929 123.706 122.820 -0.071 0.000 2.032 102 A HA -0.235 -0.287 4.320 -7.287 0.000 0.221 102 A C 2.077 179.455 177.584 -0.342 0.000 1.165 102 A CA 1.653 53.494 52.037 -0.328 0.000 0.645 102 A CB -1.141 17.770 19.000 -0.147 0.000 0.807 102 A HN 0.480 nan 8.150 nan 0.000 0.453 103 L N 0.020 121.101 121.223 -0.236 0.000 2.079 103 L HA -0.192 -0.224 4.340 -7.287 0.000 0.210 103 L C 2.049 178.790 176.870 -0.215 0.000 1.081 103 L CA 2.693 57.421 54.840 -0.187 0.000 0.752 103 L CB -0.529 41.453 42.059 -0.129 0.000 0.896 103 L HN 0.706 nan 8.230 nan 0.000 0.433 104 K N -1.429 118.800 120.400 -0.285 0.000 2.374 104 K HA 0.094 0.042 4.320 -7.287 0.000 0.196 104 K C 0.427 176.829 176.600 -0.330 0.000 1.023 104 K CA -0.323 55.807 56.287 -0.262 0.000 1.103 104 K CB 0.174 32.547 32.500 -0.213 0.000 0.848 104 K HN 0.108 nan 8.250 nan 0.000 0.528 105 Q N 1.950 121.474 119.800 -0.460 0.000 2.327 105 Q HA 0.107 0.075 4.340 -7.287 0.000 0.254 105 Q C -1.493 174.344 176.000 -0.271 0.000 0.952 105 Q CA -2.140 53.401 55.803 -0.437 0.000 0.884 105 Q CB 0.690 29.056 28.738 -0.619 0.000 1.224 105 Q HN 0.065 nan 8.270 nan 0.000 0.422 106 P HA -0.084 nan 4.420 nan 0.000 0.220 106 P C -0.472 176.554 177.300 -0.458 0.000 1.152 106 P CA 1.161 64.048 63.100 -0.356 0.000 0.812 106 P CB 0.397 31.841 31.700 -0.426 0.000 0.792 107 H N -0.656 118.398 119.070 -0.027 0.000 2.472 107 H HA 0.343 0.527 4.556 -7.287 0.000 0.338 107 H C 0.239 175.587 175.328 0.033 0.000 1.133 107 H CA -0.908 55.152 56.048 0.020 0.000 1.216 107 H CB 1.231 31.027 29.762 0.056 0.000 1.497 107 H HN -0.175 nan 8.280 nan 0.000 0.500 108 K N 2.116 122.610 120.400 0.157 0.000 2.473 108 K HA 0.033 -0.019 4.320 -7.287 0.000 0.277 108 K C -0.954 175.724 176.600 0.131 0.000 1.052 108 K CA 0.061 56.406 56.287 0.096 0.000 1.114 108 K CB 0.065 32.621 32.500 0.094 0.000 0.869 108 K HN 0.309 nan 8.250 nan 0.000 0.481 109 V N 5.527 125.464 119.914 0.038 0.000 2.398 109 V HA 0.235 -0.017 4.120 -7.287 0.000 0.286 109 V C -0.433 175.610 176.094 -0.086 0.000 1.026 109 V CA -0.863 61.454 62.300 0.027 0.000 0.868 109 V CB 1.750 33.562 31.823 -0.018 0.000 0.982 109 V HN 0.517 nan 8.190 nan 0.000 0.443 110 V N 7.452 127.273 119.914 -0.155 0.000 2.266 110 V HA 0.323 0.071 4.120 -7.287 0.000 0.271 110 V C -2.472 173.528 176.094 -0.158 0.000 1.032 110 V CA -1.775 60.333 62.300 -0.320 0.000 0.806 110 V CB 1.402 32.671 31.823 -0.924 0.000 1.052 110 V HN 0.751 nan 8.190 nan 0.000 0.449 111 P HA 0.365 nan 4.420 nan 0.000 0.282 111 P C -0.807 176.638 177.300 0.241 0.000 1.274 111 P CA -0.055 63.071 63.100 0.043 0.000 0.770 111 P CB 0.652 32.263 31.700 -0.149 0.000 0.867 112 L N 3.320 124.707 121.223 0.273 0.000 2.318 112 L HA 0.465 0.433 4.340 -7.287 0.000 0.277 112 L C 0.570 177.483 176.870 0.070 0.000 1.008 112 L CA -0.981 53.960 54.840 0.169 0.000 0.846 112 L CB 1.202 43.361 42.059 0.167 0.000 1.220 112 L HN 0.185 nan 8.230 nan 0.000 0.423 113 K N 2.923 123.131 120.400 -0.321 0.000 2.322 113 K HA 0.765 0.713 4.320 -7.287 0.000 0.283 113 K C 0.132 176.563 176.600 -0.282 0.000 1.042 113 K CA 0.404 56.264 56.287 -0.713 0.000 0.958 113 K CB 1.129 32.786 32.500 -1.405 0.000 0.984 113 K HN 0.735 nan 8.250 nan 0.000 0.473 114 G N 2.118 110.817 108.800 -0.168 0.000 2.347 114 G HA2 0.024 -0.388 3.960 -7.287 0.000 0.477 114 G HA3 0.024 -0.388 3.960 -7.287 0.000 0.477 114 G C -1.470 173.422 174.900 -0.014 0.000 1.349 114 G CA -0.962 44.092 45.100 -0.077 0.000 1.000 114 G HN 0.578 nan 8.290 nan 0.000 0.605 115 L N 1.426 122.623 121.223 -0.043 0.000 2.426 115 L HA 0.239 0.207 4.340 -7.287 0.000 0.271 115 L C 2.212 179.061 176.870 -0.035 0.000 1.169 115 L CA -0.546 54.234 54.840 -0.101 0.000 0.836 115 L CB 0.615 42.542 42.059 -0.220 0.000 1.112 115 L HN 0.853 nan 8.230 nan 0.000 0.465 116 W N 1.214 122.547 121.300 0.054 0.000 2.392 116 W HA -0.124 0.151 4.660 -7.308 0.000 0.279 116 W C 1.001 177.588 176.519 0.113 0.000 1.225 116 W CA 0.562 57.968 57.345 0.101 0.000 1.233 116 W CB -0.424 29.136 29.460 0.167 0.000 1.122 116 W HN 0.613 nan 8.180 nan 0.000 0.561 117 E N 1.090 120.971 120.200 -0.531 0.000 2.265 117 E HA -0.156 -0.178 4.350 -7.287 0.000 0.196 117 E C 1.804 178.354 176.600 -0.084 0.000 0.996 117 E CA 1.797 57.918 56.400 -0.465 0.000 0.832 117 E CB -0.189 29.061 29.700 -0.749 0.000 0.756 117 E HN 0.496 nan 8.360 nan 0.000 0.491 118 E N -0.759 119.402 120.200 -0.064 0.000 2.244 118 E HA 0.028 0.006 4.350 -7.287 0.000 0.196 118 E C 1.799 178.425 176.600 0.044 0.000 0.939 118 E CA 0.304 56.700 56.400 -0.007 0.000 0.884 118 E CB 0.504 30.183 29.700 -0.035 0.000 0.850 118 E HN 0.038 nan 8.360 nan 0.000 0.481 119 V N 1.451 121.407 119.914 0.071 0.000 2.446 119 V HA -0.098 -0.350 4.120 -7.287 0.000 0.244 119 V C 2.347 178.515 176.094 0.123 0.000 1.039 119 V CA 1.582 63.947 62.300 0.108 0.000 1.045 119 V CB -0.488 31.416 31.823 0.135 0.000 0.681 119 V HN 0.250 nan 8.190 nan 0.000 0.459 120 A N 1.024 123.899 122.820 0.092 0.000 1.917 120 A HA -0.155 -0.207 4.320 -7.287 0.000 0.219 120 A C 0.447 177.999 177.584 -0.053 0.000 1.182 120 A CA 2.224 54.211 52.037 -0.084 0.000 0.633 120 A CB -1.954 16.667 19.000 -0.631 0.000 0.819 120 A HN 0.545 nan 8.150 nan 0.000 0.448 121 P HA -0.084 nan 4.420 nan 0.000 0.228 121 P C 1.215 178.589 177.300 0.124 0.000 1.151 121 P CA 1.710 64.912 63.100 0.170 0.000 0.770 121 P CB -0.265 31.552 31.700 0.195 0.000 0.786 122 T N -4.922 109.699 114.554 0.112 0.000 3.107 122 T HA 0.154 0.132 4.350 -7.287 0.000 0.249 122 T C 0.472 175.243 174.700 0.119 0.000 1.096 122 T CA -0.018 62.145 62.100 0.106 0.000 1.012 122 T CB -0.367 68.564 68.868 0.106 0.000 0.977 122 T HN -0.214 nan 8.240 nan 0.000 0.527 123 L N 2.658 123.964 121.223 0.138 0.000 2.325 123 L HA 0.592 0.560 4.340 -7.287 0.000 0.279 123 L C -2.307 174.573 176.870 0.016 0.000 1.054 123 L CA -2.701 52.217 54.840 0.129 0.000 0.804 123 L CB 1.027 43.260 42.059 0.290 0.000 1.200 123 L HN -0.014 nan 8.230 nan 0.000 0.436 124 P HA 0.130 nan 4.420 nan 0.000 0.272 124 P C -0.920 176.334 177.300 -0.077 0.000 1.223 124 P CA -0.486 62.493 63.100 -0.202 0.000 0.784 124 P CB 0.432 31.851 31.700 -0.468 0.000 0.923 125 D N 0.777 121.163 120.400 -0.023 0.000 2.400 125 D HA 0.214 0.482 4.640 -7.287 0.000 0.238 125 D C 1.463 177.764 176.300 0.001 0.000 1.157 125 D CA 0.930 54.938 54.000 0.015 0.000 0.889 125 D CB -0.166 40.643 40.800 0.014 0.000 1.199 125 D HN 0.648 nan 8.370 nan 0.000 0.436 126 G N 0.816 109.618 108.800 0.004 0.000 2.402 126 G HA2 -0.362 -0.774 3.960 -7.287 0.000 0.300 126 G HA3 -0.362 -0.774 3.960 -7.287 0.000 0.300 126 G C 0.818 175.690 174.900 -0.047 0.000 0.987 126 G CA 1.077 46.165 45.100 -0.020 0.000 0.881 126 G HN 0.643 nan 8.290 nan 0.000 0.512 127 H N -1.208 117.695 119.070 -0.278 0.000 2.512 127 H HA 0.372 0.555 4.556 -7.288 0.000 0.279 127 H C 0.550 175.351 175.328 -0.877 0.000 0.999 127 H CA 0.397 56.056 56.048 -0.647 0.000 1.283 127 H CB 0.105 29.276 29.762 -0.986 0.000 1.421 127 H HN 0.393 nan 8.280 nan 0.000 0.554 128 F N -0.414 119.476 119.950 -0.100 0.000 2.482 128 F HA 0.219 0.378 4.527 -7.281 0.000 0.331 128 F C 0.876 176.631 175.800 -0.075 0.000 1.115 128 F CA -0.918 57.002 58.000 -0.134 0.000 0.955 128 F CB 1.823 40.772 39.000 -0.085 0.000 1.136 128 F HN -0.062 nan 8.300 nan 0.000 0.452 129 D N 1.140 121.595 120.400 0.091 0.000 2.317 129 D HA 0.194 0.462 4.640 -7.287 0.000 0.211 129 D C 0.711 177.058 176.300 0.079 0.000 0.966 129 D CA 0.773 54.805 54.000 0.052 0.000 0.876 129 D CB 0.345 41.153 40.800 0.012 0.000 0.927 129 D HN 0.649 nan 8.370 nan 0.000 0.519 130 G N -0.164 108.707 108.800 0.119 0.000 2.759 130 G HA2 0.580 0.168 3.960 -7.287 0.000 0.297 130 G HA3 0.580 0.168 3.960 -7.287 0.000 0.297 130 G C -1.508 173.441 174.900 0.081 0.000 1.434 130 G CA -0.668 44.483 45.100 0.084 0.000 0.980 130 G HN 0.020 nan 8.290 nan 0.000 0.531 131 I N 1.493 122.109 120.570 0.077 0.000 2.498 131 I HA 0.433 0.231 4.170 -7.287 0.000 0.290 131 I C -1.149 175.014 176.117 0.076 0.000 1.032 131 I CA -1.007 60.331 61.300 0.065 0.000 1.073 131 I CB 2.434 40.524 38.000 0.150 0.000 1.251 131 I HN 0.345 nan 8.210 nan 0.000 0.426 132 L N 7.791 129.039 121.223 0.041 0.000 2.345 132 L HA 0.425 0.393 4.340 -7.287 0.000 0.274 132 L C -1.707 175.164 176.870 0.002 0.000 0.999 132 L CA -0.542 54.318 54.840 0.033 0.000 0.849 132 L CB 0.827 42.883 42.059 -0.004 0.000 1.220 132 L HN 0.491 nan 8.230 nan 0.000 0.422 133 Y N 4.632 124.879 120.300 -0.088 0.000 2.504 133 Y HA 0.571 0.755 4.550 -7.275 0.000 0.339 133 Y C -0.886 174.941 175.900 -0.121 0.000 0.974 133 Y CA -0.256 57.708 58.100 -0.227 0.000 1.232 133 Y CB 0.742 38.990 38.460 -0.353 0.000 1.108 133 Y HN 0.718 nan 8.280 nan 0.000 0.509 134 D N 4.664 124.765 120.400 -0.498 0.000 2.330 134 D HA 0.235 0.503 4.640 -7.287 0.000 0.249 134 D C -0.778 175.258 176.300 -0.441 0.000 1.306 134 D CA -0.002 53.777 54.000 -0.369 0.000 0.956 134 D CB 1.275 41.943 40.800 -0.221 0.000 1.261 134 D HN 0.560 nan 8.370 nan 0.000 0.544 135 T N 1.650 115.880 114.554 -0.540 0.000 2.735 135 T HA 0.521 0.499 4.350 -7.287 0.000 0.262 135 T C -1.523 173.095 174.700 -0.136 0.000 0.955 135 T CA -0.324 61.557 62.100 -0.365 0.000 1.022 135 T CB 0.632 69.178 68.868 -0.536 0.000 1.455 135 T HN 0.250 nan 8.240 nan 0.000 0.583 136 Y N 0.836 120.889 120.300 -0.411 0.000 2.524 136 Y HA 0.518 5.102 4.550 0.057 0.000 0.347 136 Y C -2.563 172.892 175.900 -0.742 0.000 1.005 136 Y CA -2.452 55.388 58.100 -0.433 0.000 1.025 136 Y CB 1.861 40.119 38.460 -0.336 0.000 1.275 136 Y HN 0.364 nan 8.280 nan 0.000 0.460 137 P HA 0.060 nan 4.420 nan 0.000 0.271 137 P C -0.013 176.982 177.300 -0.509 0.000 1.233 137 P CA 0.058 62.677 63.100 -0.801 0.000 0.764 137 P CB 0.720 32.020 31.700 -0.666 0.000 0.825 138 L N 1.624 122.582 121.223 -0.442 0.000 2.375 138 L HA 0.084 0.052 4.340 -7.287 0.000 0.215 138 L C 1.086 177.902 176.870 -0.091 0.000 1.108 138 L CA 1.220 55.881 54.840 -0.299 0.000 0.830 138 L CB -1.119 40.745 42.059 -0.324 0.000 0.959 138 L HN 0.392 nan 8.230 nan 0.000 0.457 139 S N -3.027 112.561 115.700 -0.186 0.000 2.661 139 S HA 0.302 0.400 4.470 -7.287 0.000 0.285 139 S C 0.768 175.133 174.600 -0.391 0.000 1.138 139 S CA -0.666 57.456 58.200 -0.131 0.000 0.855 139 S CB 1.895 65.057 63.200 -0.062 0.000 1.136 139 S HN 0.110 nan 8.310 nan 0.000 0.484 140 E N 0.625 120.703 120.200 -0.203 0.000 2.150 140 E HA -0.154 -0.176 4.350 -7.287 0.000 0.193 140 E C 1.221 177.789 176.600 -0.054 0.000 0.985 140 E CA 1.117 57.397 56.400 -0.199 0.000 0.814 140 E CB -0.111 29.676 29.700 0.146 0.000 0.752 140 E HN 0.796 nan 8.360 nan 0.000 0.466 141 E N -0.484 119.702 120.200 -0.023 0.000 2.204 141 E HA -0.102 -0.124 4.350 -7.287 0.000 0.194 141 E C 1.376 177.991 176.600 0.025 0.000 0.989 141 E CA 1.176 57.591 56.400 0.024 0.000 0.824 141 E CB 0.075 29.792 29.700 0.029 0.000 0.756 141 E HN 0.017 nan 8.360 nan 0.000 0.477 142 T N -0.190 114.346 114.554 -0.030 0.000 3.176 142 T HA -0.015 -0.037 4.350 -7.287 0.000 0.263 142 T C 0.672 175.382 174.700 0.016 0.000 1.021 142 T CA -0.474 61.639 62.100 0.023 0.000 0.905 142 T CB -0.197 68.693 68.868 0.037 0.000 1.057 142 T HN 0.312 nan 8.240 nan 0.000 0.558 143 W N 1.952 123.017 121.300 -0.391 0.000 2.304 143 W HA -0.169 0.167 4.660 -7.207 0.000 0.315 143 W C 1.140 177.385 176.519 -0.457 0.000 1.233 143 W CA 1.615 58.595 57.345 -0.607 0.000 1.261 143 W CB -0.553 28.447 29.460 -0.767 0.000 1.150 143 W HN 0.514 nan 8.180 nan 0.000 0.494 144 H N -1.487 117.671 119.070 0.145 0.000 2.586 144 H HA 0.157 0.351 4.556 -7.269 0.000 0.273 144 H C 1.560 176.812 175.328 -0.126 0.000 0.997 144 H CA 1.487 57.548 56.048 0.022 0.000 1.177 144 H CB -0.124 29.626 29.762 -0.020 0.000 1.471 144 H HN 0.198 nan 8.280 nan 0.000 0.538 145 T N -2.954 111.582 114.554 -0.030 0.000 3.016 145 T HA -0.060 -0.082 4.350 -7.287 0.000 0.271 145 T C 1.645 176.244 174.700 -0.168 0.000 0.968 145 T CA 0.061 62.089 62.100 -0.119 0.000 0.891 145 T CB -0.308 68.673 68.868 0.189 0.000 1.149 145 T HN 0.433 nan 8.240 nan 0.000 0.524 146 H N 2.377 121.408 119.070 -0.065 0.000 2.426 146 H HA -0.131 0.064 4.556 -7.269 0.000 0.298 146 H C 2.230 177.568 175.328 0.017 0.000 1.107 146 H CA 1.873 57.970 56.048 0.082 0.000 1.298 146 H CB -0.382 29.464 29.762 0.139 0.000 1.377 146 H HN 0.474 nan 8.280 nan 0.000 0.519 147 Q N 1.032 120.449 119.800 -0.637 0.000 2.119 147 Q HA -0.151 -0.183 4.340 -7.287 0.000 0.201 147 Q C 1.930 177.611 176.000 -0.533 0.000 0.972 147 Q CA 1.419 56.774 55.803 -0.746 0.000 0.847 147 Q CB -0.819 27.491 28.738 -0.714 0.000 0.903 147 Q HN 0.656 nan 8.270 nan 0.000 0.433 148 F N 1.957 121.753 119.950 -0.256 0.000 2.171 148 F HA -0.136 0.029 4.527 -7.270 0.000 0.300 148 F C 2.175 177.898 175.800 -0.129 0.000 1.090 148 F CA 0.604 58.492 58.000 -0.185 0.000 1.293 148 F CB -0.261 38.685 39.000 -0.091 0.000 1.013 148 F HN 0.148 nan 8.300 nan 0.000 0.486 149 N N 0.528 119.315 118.700 0.145 0.000 2.120 149 N HA -0.212 0.156 4.740 -7.287 0.000 0.188 149 N C 1.673 177.236 175.510 0.089 0.000 1.024 149 N CA 1.332 54.512 53.050 0.216 0.000 0.852 149 N CB -0.808 37.941 38.487 0.438 0.000 1.003 149 N HN 0.271 nan 8.380 nan 0.000 0.424 150 F N 1.561 121.241 119.950 -0.450 0.000 2.113 150 F HA 0.045 0.206 4.527 -7.276 0.000 0.297 150 F C 2.118 177.665 175.800 -0.422 0.000 1.103 150 F CA 0.862 58.329 58.000 -0.888 0.000 1.248 150 F CB -0.261 37.717 39.000 -1.703 0.000 0.999 150 F HN -0.107 nan 8.300 nan 0.000 0.475 151 I N 0.576 120.918 120.570 -0.381 0.000 2.179 151 I HA -0.309 -0.511 4.170 -7.287 0.000 0.242 151 I C 2.371 178.403 176.117 -0.141 0.000 1.088 151 I CA 1.558 62.715 61.300 -0.239 0.000 1.357 151 I CB -0.550 37.372 38.000 -0.129 0.000 1.051 151 I HN 0.077 nan 8.210 nan 0.000 0.409 152 K N 0.048 120.381 120.400 -0.111 0.000 2.097 152 K HA -0.111 -0.163 4.320 -7.287 0.000 0.205 152 K C 2.130 178.626 176.600 -0.174 0.000 1.050 152 K CA 1.795 58.020 56.287 -0.104 0.000 0.938 152 K CB -0.215 32.241 32.500 -0.073 0.000 0.718 152 K HN 0.350 nan 8.250 nan 0.000 0.442 153 T N -0.270 114.130 114.554 -0.256 0.000 2.770 153 T HA -0.062 -0.084 4.350 -7.287 0.000 0.258 153 T C 1.405 175.751 174.700 -0.589 0.000 1.039 153 T CA 1.343 63.187 62.100 -0.426 0.000 1.143 153 T CB -0.141 68.428 68.868 -0.498 0.000 0.866 153 T HN 0.367 nan 8.240 nan 0.000 0.428 154 H N 0.029 118.881 119.070 -0.363 0.000 2.594 154 H HA 0.571 0.754 4.556 -7.288 0.000 0.274 154 H C 2.408 177.519 175.328 -0.362 0.000 0.982 154 H CA 0.357 56.178 56.048 -0.379 0.000 1.228 154 H CB -0.292 29.189 29.762 -0.469 0.000 1.447 154 H HN 0.289 nan 8.280 nan 0.000 0.485 155 A N 1.294 123.831 122.820 -0.472 0.000 1.884 155 A HA -0.282 -0.334 4.320 -7.287 0.000 0.219 155 A C 2.073 179.777 177.584 0.200 0.000 1.197 155 A CA 2.121 54.110 52.037 -0.080 0.000 0.637 155 A CB -1.099 17.922 19.000 0.035 0.000 0.827 155 A HN 0.445 nan 8.150 nan 0.000 0.450 156 F N 0.275 120.260 119.950 0.058 0.000 2.134 156 F HA -0.147 0.007 4.527 -7.289 0.000 0.299 156 F C 2.471 178.227 175.800 -0.074 0.000 1.097 156 F CA 2.086 60.021 58.000 -0.108 0.000 1.264 156 F CB -0.174 38.545 39.000 -0.468 0.000 1.001 156 F HN 0.231 nan 8.300 nan 0.000 0.479 157 R N 0.462 121.039 120.500 0.128 0.000 2.092 157 R HA -0.125 -0.157 4.340 -7.287 0.000 0.231 157 R C 2.093 178.415 176.300 0.035 0.000 1.119 157 R CA 1.667 57.811 56.100 0.074 0.000 0.970 157 R CB -0.499 29.856 30.300 0.091 0.000 0.864 157 R HN 0.417 nan 8.270 nan 0.000 0.440 158 L N 0.943 122.220 121.223 0.090 0.000 2.313 158 L HA 0.058 0.026 4.340 -7.287 0.000 0.214 158 L C 0.957 177.932 176.870 0.175 0.000 1.119 158 L CA 0.115 55.064 54.840 0.183 0.000 0.809 158 L CB -0.020 42.211 42.059 0.287 0.000 0.933 158 L HN 0.165 nan 8.230 nan 0.000 0.449 159 L N 1.563 122.833 121.223 0.078 0.000 2.410 159 L HA 0.042 0.010 4.340 -7.287 0.000 0.273 159 L C 0.596 177.450 176.870 -0.027 0.000 1.152 159 L CA -0.103 54.771 54.840 0.056 0.000 0.855 159 L CB 0.905 42.987 42.059 0.039 0.000 1.129 159 L HN 0.121 nan 8.230 nan 0.000 0.463 160 K N 5.965 126.366 120.400 0.001 0.000 2.168 160 K HA 0.300 0.248 4.320 -7.287 0.000 0.258 160 K C -2.491 174.097 176.600 -0.020 0.000 1.010 160 K CA -1.190 55.080 56.287 -0.029 0.000 0.929 160 K CB 0.515 32.992 32.500 -0.037 0.000 0.998 160 K HN 0.149 nan 8.250 nan 0.000 0.479 161 P HA 0.090 nan 4.420 nan 0.000 0.265 161 P C 0.101 177.459 177.300 0.097 0.000 1.222 161 P CA 0.637 63.775 63.100 0.063 0.000 0.767 161 P CB 0.666 32.413 31.700 0.079 0.000 0.801 162 G N 2.234 111.119 108.800 0.142 0.000 2.163 162 G HA2 -0.105 -0.517 3.960 -7.287 0.000 0.213 162 G HA3 -0.105 -0.517 3.960 -7.287 0.000 0.213 162 G C 0.455 175.396 174.900 0.069 0.000 0.991 162 G CA -0.354 44.813 45.100 0.112 0.000 0.653 162 G HN 0.844 nan 8.290 nan 0.000 0.518 163 G N -0.582 108.254 108.800 0.060 0.000 2.476 163 G HA2 0.656 0.244 3.960 -7.287 0.000 0.286 163 G HA3 0.656 0.244 3.960 -7.287 0.000 0.286 163 G C -0.296 174.647 174.900 0.073 0.000 1.177 163 G CA -0.240 44.896 45.100 0.059 0.000 0.870 163 G HN 0.964 nan 8.290 nan 0.000 0.528 164 I N 0.356 120.966 120.570 0.067 0.000 2.569 164 I HA 0.645 0.443 4.170 -7.287 0.000 0.296 164 I C -1.250 174.904 176.117 0.062 0.000 1.028 164 I CA -1.198 60.136 61.300 0.057 0.000 1.082 164 I CB 2.029 40.051 38.000 0.038 0.000 1.264 164 I HN 0.407 nan 8.210 nan 0.000 0.429 165 L N 6.912 128.157 121.223 0.037 0.000 2.346 165 L HA 0.703 0.671 4.340 -7.287 0.000 0.276 165 L C -0.831 176.088 176.870 0.082 0.000 1.006 165 L CA 0.281 55.156 54.840 0.059 0.000 0.817 165 L CB 1.950 44.008 42.059 -0.002 0.000 1.272 165 L HN 0.666 nan 8.230 nan 0.000 0.421 166 T N 3.438 118.075 114.554 0.138 0.000 2.900 166 T HA 0.796 0.774 4.350 -7.287 0.000 0.303 166 T C -1.563 173.292 174.700 0.258 0.000 1.142 166 T CA -0.050 62.131 62.100 0.134 0.000 1.007 166 T CB 0.942 69.821 68.868 0.018 0.000 1.156 166 T HN 0.765 nan 8.240 nan 0.000 0.490 167 Y N -0.269 120.098 120.300 0.112 0.000 2.818 167 Y HA 0.709 0.882 4.550 -7.295 0.000 0.341 167 Y C -1.318 174.666 175.900 0.140 0.000 1.283 167 Y CA -1.432 56.745 58.100 0.128 0.000 1.075 167 Y CB 0.300 38.881 38.460 0.201 0.000 1.370 167 Y HN 1.032 nan 8.280 nan 0.000 0.448 168 C N 1.058 120.390 119.300 0.053 0.000 3.302 168 C HA 0.719 0.807 4.460 -7.287 0.000 0.347 168 C C -1.994 172.737 174.990 -0.432 0.000 1.218 168 C CA -0.765 57.998 59.018 -0.424 0.000 1.234 168 C CB 1.487 29.092 27.740 -0.225 0.000 1.551 168 C HN 1.096 nan 8.230 nan 0.000 0.501 169 N N 1.756 119.781 118.700 -1.125 0.000 2.690 169 N HA 0.409 0.777 4.740 -7.287 0.000 0.255 169 N C 0.101 175.145 175.510 -0.777 0.000 1.195 169 N CA -0.552 52.080 53.050 -0.696 0.000 0.790 169 N CB 0.915 39.076 38.487 -0.544 0.000 1.216 169 N HN 0.717 nan 8.380 nan 0.000 0.528 170 L N 1.247 122.283 121.223 -0.311 0.000 2.217 170 L HA 0.076 0.044 4.340 -7.287 0.000 0.211 170 L C 2.009 179.139 176.870 0.433 0.000 1.107 170 L CA 1.474 56.383 54.840 0.115 0.000 0.783 170 L CB -0.683 41.467 42.059 0.152 0.000 0.919 170 L HN 0.456 nan 8.230 nan 0.000 0.442 171 T N -1.984 112.708 114.554 0.231 0.000 2.951 171 T HA -0.129 -0.151 4.350 -7.287 0.000 0.268 171 T C 2.123 177.191 174.700 0.613 0.000 1.073 171 T CA 1.378 63.685 62.100 0.346 0.000 1.134 171 T CB 0.016 68.868 68.868 -0.027 0.000 0.884 171 T HN 0.392 nan 8.240 nan 0.000 0.479 172 S N -0.351 115.624 115.700 0.458 0.000 2.371 172 S HA -0.055 0.043 4.470 -7.287 0.000 0.219 172 S C 1.733 176.760 174.600 0.712 0.000 1.040 172 S CA 0.486 59.035 58.200 0.583 0.000 0.958 172 S CB -0.438 63.041 63.200 0.464 0.000 0.860 172 S HN 0.564 nan 8.310 nan 0.000 0.487 173 W N 2.068 123.599 121.300 0.386 0.000 2.338 173 W HA 0.135 0.443 4.660 -7.254 0.000 0.304 173 W C 2.715 179.371 176.519 0.228 0.000 1.212 173 W CA 0.493 58.014 57.345 0.294 0.000 1.264 173 W CB -1.694 27.970 29.460 0.340 0.000 1.142 173 W HN 0.512 nan 8.180 nan 0.000 0.512 174 G N -0.026 109.126 108.800 0.586 0.000 2.422 174 G HA2 -0.307 -0.719 3.960 -7.287 0.000 0.218 174 G HA3 -0.307 -0.719 3.960 -7.287 0.000 0.218 174 G C 1.418 176.451 174.900 0.221 0.000 1.146 174 G CA 1.421 46.656 45.100 0.226 0.000 0.769 174 G HN 0.294 nan 8.290 nan 0.000 0.547 175 E N -0.136 120.297 120.200 0.388 0.000 2.152 175 E HA 0.000 -0.022 4.350 -7.287 0.000 0.192 175 E C 2.280 178.992 176.600 0.186 0.000 0.983 175 E CA 0.365 56.958 56.400 0.322 0.000 0.818 175 E CB -0.302 29.659 29.700 0.436 0.000 0.758 175 E HN 0.245 nan 8.360 nan 0.000 0.467 176 L N 0.014 121.361 121.223 0.207 0.000 2.156 176 L HA 0.027 -0.005 4.340 -7.287 0.000 0.208 176 L C 1.863 178.819 176.870 0.143 0.000 1.095 176 L CA 1.216 56.142 54.840 0.144 0.000 0.770 176 L CB -0.527 41.613 42.059 0.135 0.000 0.914 176 L HN 0.269 nan 8.230 nan 0.000 0.439 177 M N -1.510 118.107 119.600 0.028 0.000 2.659 177 M HA -0.050 0.058 4.480 -7.287 0.000 0.243 177 M C 1.823 178.108 176.300 -0.025 0.000 1.111 177 M CA 0.891 56.111 55.300 -0.134 0.000 1.070 177 M CB -0.707 31.634 32.600 -0.432 0.000 1.525 177 M HN 0.175 nan 8.290 nan 0.000 0.517 178 K N -0.379 120.042 120.400 0.036 0.000 2.240 178 K HA 0.032 -0.020 4.320 -7.287 0.000 0.202 178 K C 2.093 178.712 176.600 0.032 0.000 1.053 178 K CA 1.067 57.386 56.287 0.054 0.000 0.973 178 K CB 0.428 32.977 32.500 0.082 0.000 0.924 178 K HN 0.285 nan 8.250 nan 0.000 0.477 179 S N 0.896 116.608 115.700 0.020 0.000 2.421 179 S HA 0.012 0.110 4.470 -7.287 0.000 0.224 179 S C 1.588 176.136 174.600 -0.086 0.000 1.035 179 S CA 0.516 58.703 58.200 -0.022 0.000 0.953 179 S CB 0.053 63.235 63.200 -0.029 0.000 0.810 179 S HN 0.165 nan 8.310 nan 0.000 0.497 180 K N -0.482 119.846 120.400 -0.120 0.000 2.403 180 K HA 0.279 0.227 4.320 -7.287 0.000 0.199 180 K C -0.573 175.695 176.600 -0.554 0.000 1.199 180 K CA 0.178 56.235 56.287 -0.382 0.000 0.924 180 K CB 0.274 32.417 32.500 -0.596 0.000 1.137 180 K HN 0.387 nan 8.250 nan 0.000 0.510 181 Y N 1.084 121.319 120.300 -0.109 0.000 2.509 181 Y HA 0.222 0.399 4.550 -7.288 0.000 0.341 181 Y C 1.119 176.936 175.900 -0.138 0.000 1.038 181 Y CA -0.818 57.202 58.100 -0.134 0.000 1.089 181 Y CB 1.933 40.275 38.460 -0.197 0.000 1.241 181 Y HN 0.020 nan 8.280 nan 0.000 0.468 182 T N -3.882 110.738 114.554 0.109 0.000 3.058 182 T HA 0.151 0.129 4.350 -7.287 0.000 0.278 182 T C -0.493 174.367 174.700 0.266 0.000 0.974 182 T CA -0.137 62.101 62.100 0.230 0.000 0.893 182 T CB 0.179 69.161 68.868 0.189 0.000 1.138 182 T HN 0.463 nan 8.240 nan 0.000 0.529 183 D N 0.848 121.317 120.400 0.115 0.000 2.454 183 D HA 0.364 0.632 4.640 -7.287 0.000 0.247 183 D C 0.775 177.026 176.300 -0.082 0.000 1.129 183 D CA -0.789 53.267 54.000 0.093 0.000 0.877 183 D CB 1.189 42.051 40.800 0.102 0.000 1.082 183 D HN 0.125 nan 8.370 nan 0.000 0.537 184 I N 2.848 123.334 120.570 -0.140 0.000 2.361 184 I HA -0.247 -0.449 4.170 -7.287 0.000 0.251 184 I C 2.087 178.084 176.117 -0.200 0.000 1.133 184 I CA 1.784 62.925 61.300 -0.265 0.000 1.413 184 I CB 0.280 38.221 38.000 -0.099 0.000 1.073 184 I HN 0.515 nan 8.210 nan 0.000 0.424 185 T N -1.705 112.793 114.554 -0.093 0.000 2.951 185 T HA 0.057 0.035 4.350 -7.287 0.000 0.268 185 T C 1.870 176.528 174.700 -0.070 0.000 1.073 185 T CA 0.713 62.773 62.100 -0.068 0.000 1.134 185 T CB -0.437 68.414 68.868 -0.027 0.000 0.884 185 T HN 0.330 nan 8.240 nan 0.000 0.479 186 A N 2.301 125.068 122.820 -0.088 0.000 1.929 186 A HA 0.159 0.107 4.320 -7.287 0.000 0.216 186 A C 2.393 179.784 177.584 -0.323 0.000 1.176 186 A CA 1.769 53.763 52.037 -0.071 0.000 0.628 186 A CB -0.721 18.330 19.000 0.084 0.000 0.816 186 A HN 0.690 nan 8.150 nan 0.000 0.444 187 M N -1.631 117.547 119.600 -0.703 0.000 2.086 187 M HA -0.023 0.084 4.480 -7.287 0.000 0.261 187 M C 1.935 177.827 176.300 -0.681 0.000 1.067 187 M CA 2.262 56.752 55.300 -1.350 0.000 1.116 187 M CB -1.088 30.764 32.600 -1.247 0.000 1.348 187 M HN 0.217 nan 8.290 nan 0.000 0.407 188 F N 0.964 120.563 119.950 -0.584 0.000 2.095 188 F HA -0.177 -0.024 4.527 -7.291 0.000 0.298 188 F C 2.368 178.011 175.800 -0.261 0.000 1.104 188 F CA 2.393 60.117 58.000 -0.460 0.000 1.232 188 F CB -0.405 38.336 39.000 -0.431 0.000 0.987 188 F HN 0.381 nan 8.300 nan 0.000 0.475 189 E N 0.432 120.581 120.200 -0.084 0.000 2.077 189 E HA -0.219 -0.241 4.350 -7.287 0.000 0.193 189 E C 1.963 178.465 176.600 -0.162 0.000 0.989 189 E CA 2.044 58.397 56.400 -0.079 0.000 0.800 189 E CB -0.248 29.452 29.700 -0.000 0.000 0.746 189 E HN 0.610 nan 8.360 nan 0.000 0.452 190 E N -1.161 118.936 120.200 -0.171 0.000 2.170 190 E HA -0.056 -0.078 4.350 -7.287 0.000 0.191 190 E C 1.866 178.375 176.600 -0.151 0.000 0.981 190 E CA 1.452 57.781 56.400 -0.118 0.000 0.830 190 E CB 0.121 29.816 29.700 -0.009 0.000 0.775 190 E HN 0.439 nan 8.360 nan 0.000 0.470 191 T N -1.966 112.450 114.554 -0.231 0.000 3.015 191 T HA 0.075 0.053 4.350 -7.287 0.000 0.250 191 T C 1.742 176.346 174.700 -0.160 0.000 1.057 191 T CA -0.062 61.943 62.100 -0.159 0.000 1.066 191 T CB 0.374 69.173 68.868 -0.114 0.000 0.959 191 T HN -0.119 nan 8.240 nan 0.000 0.488 192 Q N 0.694 120.265 119.800 -0.381 0.000 2.387 192 Q HA 0.295 0.263 4.340 -7.287 0.000 0.208 192 Q C 2.591 178.309 176.000 -0.470 0.000 0.935 192 Q CA 0.627 56.184 55.803 -0.411 0.000 0.891 192 Q CB -0.576 27.561 28.738 -1.003 0.000 1.007 192 Q HN 0.399 nan 8.270 nan 0.000 0.548 193 V N 2.724 122.315 119.914 -0.537 0.000 2.324 193 V HA -0.217 -0.469 4.120 -7.287 0.000 0.250 193 V C -0.707 175.267 176.094 -0.200 0.000 1.060 193 V CA 2.265 64.407 62.300 -0.264 0.000 1.042 193 V CB -1.704 30.033 31.823 -0.143 0.000 0.650 193 V HN 0.200 nan 8.190 nan 0.000 0.450 194 P HA -0.200 nan 4.420 nan 0.000 0.215 194 P C 1.677 178.809 177.300 -0.280 0.000 1.157 194 P CA 2.242 65.206 63.100 -0.228 0.000 0.874 194 P CB -0.176 31.382 31.700 -0.236 0.000 0.790 195 A N -1.224 121.311 122.820 -0.473 0.000 1.930 195 A HA -0.138 -0.190 4.320 -7.287 0.000 0.217 195 A C 2.030 179.481 177.584 -0.222 0.000 1.175 195 A CA 1.287 53.008 52.037 -0.528 0.000 0.627 195 A CB -1.532 16.699 19.000 -1.282 0.000 0.815 195 A HN 0.054 nan 8.150 nan 0.000 0.443 196 L N -0.718 120.430 121.223 -0.126 0.000 2.046 196 L HA -0.128 -0.160 4.340 -7.287 0.000 0.208 196 L C 2.290 179.245 176.870 0.141 0.000 1.077 196 L CA 1.273 56.156 54.840 0.072 0.000 0.747 196 L CB -0.995 41.115 42.059 0.085 0.000 0.896 196 L HN 0.240 nan 8.230 nan 0.000 0.432 197 L N -0.760 120.476 121.223 0.021 0.000 2.056 197 L HA -0.151 -0.183 4.340 -7.287 0.000 0.207 197 L C 2.488 179.318 176.870 -0.068 0.000 1.078 197 L CA 1.376 56.218 54.840 0.003 0.000 0.749 197 L CB -1.122 40.915 42.059 -0.035 0.000 0.901 197 L HN 0.361 nan 8.230 nan 0.000 0.433 198 E N -0.557 119.581 120.200 -0.104 0.000 2.153 198 E HA -0.187 -0.209 4.350 -7.287 0.000 0.194 198 E C 2.101 178.601 176.600 -0.166 0.000 0.988 198 E CA 1.084 57.401 56.400 -0.139 0.000 0.811 198 E CB -0.115 29.494 29.700 -0.150 0.000 0.746 198 E HN 0.472 nan 8.360 nan 0.000 0.466 199 A N -0.180 122.573 122.820 -0.111 0.000 2.168 199 A HA 0.092 0.040 4.320 -7.287 0.000 0.215 199 A C 1.803 179.100 177.584 -0.478 0.000 1.152 199 A CA 1.263 53.212 52.037 -0.146 0.000 0.716 199 A CB -0.189 18.880 19.000 0.115 0.000 0.794 199 A HN 0.399 nan 8.150 nan 0.000 0.465 200 G N -2.584 105.935 108.800 -0.469 0.000 2.255 200 G HA2 -0.163 -0.575 3.960 -7.287 0.000 0.196 200 G HA3 -0.163 -0.575 3.960 -7.287 0.000 0.196 200 G C 0.039 174.610 174.900 -0.549 0.000 0.998 200 G CA -0.171 44.430 45.100 -0.831 0.000 0.656 200 G HN 0.316 nan 8.290 nan 0.000 0.490 201 F N 2.303 122.234 119.950 -0.031 0.000 2.429 201 F HA 0.553 0.708 4.527 -7.286 0.000 0.348 201 F C 1.171 176.988 175.800 0.028 0.000 1.109 201 F CA -0.118 57.941 58.000 0.098 0.000 1.232 201 F CB 0.694 39.776 39.000 0.138 0.000 1.157 201 F HN 0.043 nan 8.300 nan 0.000 0.564 202 Q N 1.459 121.390 119.800 0.218 0.000 2.230 202 Q HA 0.227 0.195 4.340 -7.287 0.000 0.248 202 Q C 1.039 177.114 176.000 0.126 0.000 0.915 202 Q CA -0.803 55.071 55.803 0.118 0.000 0.900 202 Q CB 1.552 30.339 28.738 0.081 0.000 1.229 202 Q HN 0.497 nan 8.270 nan 0.000 0.439 203 R N 1.600 122.150 120.500 0.083 0.000 2.127 203 R HA -0.199 -0.231 4.340 -7.287 0.000 0.238 203 R C 1.786 178.132 176.300 0.076 0.000 1.134 203 R CA 1.699 57.845 56.100 0.076 0.000 0.975 203 R CB -0.050 30.279 30.300 0.048 0.000 0.865 203 R HN 0.687 nan 8.270 nan 0.000 0.447 204 E N 0.154 120.395 120.200 0.069 0.000 2.204 204 E HA -0.162 -0.184 4.350 -7.287 0.000 0.195 204 E C 0.140 176.785 176.600 0.075 0.000 0.990 204 E CA 0.987 57.425 56.400 0.064 0.000 0.821 204 E CB -0.061 29.674 29.700 0.059 0.000 0.750 204 E HN 0.357 nan 8.360 nan 0.000 0.477 205 N N 0.609 119.367 118.700 0.096 0.000 2.276 205 N HA 0.087 0.455 4.740 -7.287 0.000 0.212 205 N C -0.085 175.486 175.510 0.101 0.000 1.127 205 N CA -0.000 53.113 53.050 0.106 0.000 0.834 205 N CB 0.605 39.171 38.487 0.133 0.000 1.014 205 N HN 0.191 nan 8.380 nan 0.000 0.491 206 I N -0.099 120.529 120.570 0.096 0.000 2.410 206 I HA 0.373 0.171 4.170 -7.287 0.000 0.286 206 I C -0.794 175.367 176.117 0.072 0.000 1.009 206 I CA -0.531 60.825 61.300 0.094 0.000 1.111 206 I CB 0.788 38.876 38.000 0.146 0.000 1.262 206 I HN -0.172 nan 8.210 nan 0.000 0.443 207 C N 3.915 123.232 119.300 0.028 0.000 2.668 207 C HA 0.988 1.076 4.460 -7.287 0.000 0.355 207 C C 0.070 175.001 174.990 -0.100 0.000 1.277 207 C CA -0.089 58.920 59.018 -0.015 0.000 1.787 207 C CB 1.988 29.722 27.740 -0.009 0.000 2.233 207 C HN 0.880 nan 8.230 nan 0.000 0.495 208 T N -1.107 113.364 114.554 -0.139 0.000 2.885 208 T HA 0.623 0.601 4.350 -7.287 0.000 0.322 208 T C -1.631 172.987 174.700 -0.137 0.000 1.387 208 T CA -0.488 61.467 62.100 -0.241 0.000 1.041 208 T CB 1.718 70.298 68.868 -0.479 0.000 1.287 208 T HN 0.753 nan 8.240 nan 0.000 0.491 209 E N 1.179 121.315 120.200 -0.106 0.000 2.224 209 E HA 0.621 0.599 4.350 -7.287 0.000 0.265 209 E C -1.228 175.361 176.600 -0.017 0.000 0.878 209 E CA -0.880 55.496 56.400 -0.040 0.000 0.759 209 E CB 1.985 31.680 29.700 -0.007 0.000 1.164 209 E HN 0.651 nan 8.360 nan 0.000 0.414 210 V N 5.309 125.220 119.914 -0.005 0.000 2.481 210 V HA 0.495 0.243 4.120 -7.287 0.000 0.286 210 V C 0.195 176.317 176.094 0.047 0.000 1.042 210 V CA -0.471 61.842 62.300 0.022 0.000 0.928 210 V CB 1.100 32.937 31.823 0.024 0.000 0.986 210 V HN 0.759 nan 8.190 nan 0.000 0.462 211 M N 3.373 123.013 119.600 0.067 0.000 2.572 211 M HA 0.941 1.049 4.480 -7.287 0.000 0.299 211 M C -0.709 175.635 176.300 0.072 0.000 1.205 211 M CA -0.736 54.607 55.300 0.072 0.000 0.876 211 M CB 2.302 34.962 32.600 0.100 0.000 1.728 211 M HN 0.560 nan 8.290 nan 0.000 0.458 212 A N 2.716 125.571 122.820 0.058 0.000 2.328 212 A HA 0.777 0.725 4.320 -7.287 0.000 0.284 212 A C -1.129 176.494 177.584 0.065 0.000 1.160 212 A CA -0.518 51.547 52.037 0.046 0.000 0.818 212 A CB 0.587 19.599 19.000 0.020 0.000 1.087 212 A HN 0.872 nan 8.150 nan 0.000 0.504 213 L N 3.390 124.660 121.223 0.079 0.000 2.639 213 L HA 0.393 0.361 4.340 -7.287 0.000 0.264 213 L C -1.148 175.773 176.870 0.084 0.000 0.948 213 L CA -0.075 54.835 54.840 0.117 0.000 0.912 213 L CB 1.901 44.077 42.059 0.195 0.000 1.294 213 L HN 0.395 nan 8.230 nan 0.000 0.412 214 V N 6.941 126.863 119.914 0.013 0.000 2.368 214 V HA 0.450 0.198 4.120 -7.287 0.000 0.266 214 V C -1.812 174.158 176.094 -0.206 0.000 1.045 214 V CA -1.176 61.077 62.300 -0.078 0.000 0.899 214 V CB 0.804 32.577 31.823 -0.083 0.000 1.006 214 V HN 0.675 nan 8.190 nan 0.000 0.470 215 P HA 0.328 nan 4.420 nan 0.000 0.274 215 P C -2.628 174.275 177.300 -0.661 0.000 1.231 215 P CA -1.502 61.023 63.100 -0.958 0.000 0.790 215 P CB -0.187 30.978 31.700 -0.893 0.000 0.951 216 P HA 0.068 nan 4.420 nan 0.000 0.269 216 P C 0.548 177.681 177.300 -0.279 0.000 1.209 216 P CA -0.027 62.835 63.100 -0.397 0.000 0.776 216 P CB 0.356 31.862 31.700 -0.323 0.000 0.876 217 A N 2.923 125.647 122.820 -0.160 0.000 1.978 217 A HA -0.206 -0.258 4.320 -7.287 0.000 0.220 217 A C 1.555 179.092 177.584 -0.080 0.000 1.170 217 A CA 2.043 54.016 52.037 -0.107 0.000 0.636 217 A CB -1.129 17.829 19.000 -0.069 0.000 0.810 217 A HN 0.668 nan 8.150 nan 0.000 0.448 218 D N -1.234 119.130 120.400 -0.061 0.000 2.349 218 D HA -0.008 0.260 4.640 -7.287 0.000 0.224 218 D C 0.620 176.921 176.300 0.002 0.000 1.029 218 D CA 0.112 54.102 54.000 -0.018 0.000 0.879 218 D CB -1.364 39.439 40.800 0.005 0.000 0.906 218 D HN 0.251 nan 8.370 nan 0.000 0.528 219 C N 2.097 121.359 119.300 -0.064 0.000 2.624 219 C HA 0.299 0.387 4.460 -7.287 0.000 0.397 219 C C 1.668 176.627 174.990 -0.051 0.000 1.331 219 C CA -0.646 58.332 59.018 -0.066 0.000 1.716 219 C CB -0.785 26.769 27.740 -0.310 0.000 2.452 219 C HN 0.318 nan 8.230 nan 0.000 0.586 220 R N 3.314 123.860 120.500 0.077 0.000 2.297 220 R HA 0.039 0.007 4.340 -7.287 0.000 0.197 220 R C 0.598 177.042 176.300 0.240 0.000 0.943 220 R CA 1.007 57.191 56.100 0.141 0.000 1.038 220 R CB -0.235 30.165 30.300 0.165 0.000 0.957 220 R HN 0.970 nan 8.270 nan 0.000 0.484 221 Y N -3.164 117.308 120.300 0.286 0.000 2.445 221 Y HA 0.399 0.645 4.550 -7.173 0.000 0.247 221 Y C -0.290 175.896 175.900 0.478 0.000 1.129 221 Y CA -1.365 56.951 58.100 0.359 0.000 1.251 221 Y CB 0.299 38.974 38.460 0.358 0.000 1.176 221 Y HN -0.110 nan 8.280 nan 0.000 0.522 222 Y N 0.388 120.614 120.300 -0.124 0.000 2.401 222 Y HA 0.657 0.831 4.550 -7.292 0.000 0.330 222 Y C 0.012 175.871 175.900 -0.068 0.000 1.071 222 Y CA -0.770 57.348 58.100 0.030 0.000 1.049 222 Y CB 2.234 40.784 38.460 0.150 0.000 1.239 222 Y HN 0.004 nan 8.280 nan 0.000 0.437 223 A N 4.489 127.248 122.820 -0.101 0.000 2.427 223 A HA 0.215 0.163 4.320 -7.287 0.000 0.225 223 A C -0.625 176.937 177.584 -0.038 0.000 1.257 223 A CA -0.138 51.859 52.037 -0.066 0.000 0.985 223 A CB 0.150 19.132 19.000 -0.031 0.000 1.136 223 A HN 0.535 nan 8.150 nan 0.000 0.538 224 F N 2.339 122.106 119.950 -0.304 0.000 2.495 224 F HA 0.357 0.510 4.527 -7.289 0.000 0.365 224 F C -1.508 174.313 175.800 0.034 0.000 1.090 224 F CA -1.748 56.151 58.000 -0.167 0.000 1.235 224 F CB 1.315 40.161 39.000 -0.257 0.000 1.119 224 F HN 0.015 nan 8.300 nan 0.000 0.562 225 P HA -0.023 nan 4.420 nan 0.000 0.258 225 P C -1.099 176.171 177.300 -0.050 0.000 1.403 225 P CA 0.646 63.645 63.100 -0.168 0.000 0.826 225 P CB 0.118 31.659 31.700 -0.265 0.000 1.414 226 Q N -0.295 119.602 119.800 0.163 0.000 2.379 226 Q HA 0.546 0.514 4.340 -7.287 0.000 0.278 226 Q C -0.674 175.544 176.000 0.362 0.000 1.068 226 Q CA -0.849 55.103 55.803 0.248 0.000 0.816 226 Q CB 2.217 31.117 28.738 0.269 0.000 1.387 226 Q HN -0.062 nan 8.270 nan 0.000 0.413 227 M N 1.907 121.585 119.600 0.130 0.000 2.602 227 M HA 0.577 0.685 4.480 -7.287 0.000 0.312 227 M C -0.896 175.369 176.300 -0.059 0.000 1.181 227 M CA -0.689 54.536 55.300 -0.124 0.000 0.910 227 M CB 1.510 33.723 32.600 -0.645 0.000 1.723 227 M HN 0.681 nan 8.290 nan 0.000 0.459 228 I N 1.073 121.614 120.570 -0.047 0.000 2.436 228 I HA 0.381 0.179 4.170 -7.287 0.000 0.289 228 I C -0.751 175.463 176.117 0.161 0.000 1.010 228 I CA -0.017 61.280 61.300 -0.005 0.000 1.098 228 I CB 1.618 39.504 38.000 -0.190 0.000 1.266 228 I HN 0.645 nan 8.210 nan 0.000 0.434 229 T N 8.821 123.443 114.554 0.114 0.000 2.753 229 T HA 0.416 0.394 4.350 -7.287 0.000 0.297 229 T C -2.559 172.061 174.700 -0.134 0.000 0.981 229 T CA -1.146 61.010 62.100 0.093 0.000 0.956 229 T CB 0.941 69.861 68.868 0.087 0.000 0.936 229 T HN 0.338 nan 8.240 nan 0.000 0.463 230 P HA 0.356 nan 4.420 nan 0.000 0.279 230 P C -1.046 176.205 177.300 -0.082 0.000 1.239 230 P CA -0.717 62.242 63.100 -0.235 0.000 0.789 230 P CB 0.569 32.160 31.700 -0.182 0.000 0.933 231 L N 4.156 125.345 121.223 -0.056 0.000 2.401 231 L HA 0.315 0.283 4.340 -7.287 0.000 0.263 231 L C -0.691 176.177 176.870 -0.003 0.000 1.004 231 L CA -0.460 54.368 54.840 -0.019 0.000 0.881 231 L CB 1.126 43.172 42.059 -0.021 0.000 1.219 231 L HN 0.097 nan 8.230 nan 0.000 0.441 232 V N 2.200 122.101 119.914 -0.022 0.000 2.384 232 V HA 0.784 0.532 4.120 -7.287 0.000 0.287 232 V C 0.510 176.560 176.094 -0.073 0.000 1.020 232 V CA -0.422 61.814 62.300 -0.107 0.000 0.850 232 V CB 1.734 33.357 31.823 -0.334 0.000 0.987 232 V HN 0.809 nan 8.190 nan 0.000 0.436 233 T N 1.345 115.924 114.554 0.042 0.000 2.858 233 T HA 0.547 0.525 4.350 -7.287 0.000 0.285 233 T C 0.343 175.192 174.700 0.248 0.000 1.052 233 T CA -0.767 61.410 62.100 0.129 0.000 1.009 233 T CB 2.446 71.373 68.868 0.098 0.000 1.241 233 T HN 0.395 nan 8.240 nan 0.000 0.542 234 K N -0.796 119.672 120.400 0.114 0.000 2.354 234 K HA 0.236 0.184 4.320 -7.287 0.000 0.194 234 K C 0.310 176.656 176.600 -0.423 0.000 1.045 234 K CA 0.022 56.249 56.287 -0.099 0.000 1.026 234 K CB 0.223 32.556 32.500 -0.278 0.000 0.866 234 K HN 0.525 nan 8.250 nan 0.000 0.530 235 H N 0.000 119.127 119.070 0.095 0.000 2.539 235 H HA 0.000 0.184 4.556 -7.286 0.000 0.296 235 H CA 0.000 56.089 56.048 0.069 0.000 1.023 235 H CB 0.000 29.787 29.762 0.042 0.000 1.292 235 H HN 0.000 nan 8.280 nan 0.000 0.496