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 3n2n_1_E DATA FIRST_RESID 36 DATA SEQUENCE SMAcYGGFDL YFILDKSGSV LHHWNEIYYF VEQLAHKFIS PQLRMSFIVF DATA SEQUENCE STRGTTLMKL TEDREQIRQG LEELQKVLPG GDTYMHEGFE RASEQIYYEN DATA SEQUENCE RQGYRTASVI IALTDGELHE DLFFYSEREA NRSRDLGAIV YAVGVKDFNE DATA SEQUENCE TQLARIADSK DHVFPVNDGF QALQGIIHSI LKKSc 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 36 S HA 0.000 nan 4.470 nan 0.000 0.327 36 S C 0.000 174.543 174.600 -0.096 0.000 1.055 36 S CA 0.000 58.166 58.200 -0.056 0.000 1.107 36 S CB 0.000 63.161 63.200 -0.064 0.000 0.593 37 M N 2.596 122.142 119.600 -0.090 0.000 2.561 37 M HA 0.245 3.312 4.480 -2.355 0.000 0.238 37 M C 0.962 177.171 176.300 -0.151 0.000 1.131 37 M CA 0.302 55.538 55.300 -0.107 0.000 1.046 37 M CB -0.249 32.310 32.600 -0.068 0.000 1.532 37 M HN 0.719 nan 8.290 nan 0.000 0.497 38 A N 1.137 123.858 122.820 -0.165 0.000 2.520 38 A HA 0.175 3.082 4.320 -2.355 0.000 0.245 38 A C 0.675 178.068 177.584 -0.320 0.000 1.072 38 A CA -0.687 51.241 52.037 -0.182 0.000 0.761 38 A CB -0.368 18.548 19.000 -0.139 0.000 1.004 38 A HN 0.673 nan 8.150 nan 0.000 0.499 39 c N 1.647 120.099 118.600 -0.246 0.000 2.745 39 c HA 0.462 3.619 4.570 -2.355 0.000 0.387 39 c C -0.005 173.892 174.090 -0.321 0.000 1.312 39 c CA -1.031 55.131 56.329 -0.279 0.000 2.204 39 c CB -1.083 41.357 42.510 -0.116 0.000 2.686 39 c HN 0.631 nan 8.230 nan 0.000 0.705 40 Y N 0.779 121.055 120.300 -0.039 0.000 2.326 40 Y HA 0.472 3.610 4.550 -2.352 0.000 0.337 40 Y C 1.396 177.294 175.900 -0.003 0.000 1.023 40 Y CA 0.613 58.696 58.100 -0.027 0.000 1.143 40 Y CB 1.082 39.498 38.460 -0.074 0.000 1.183 40 Y HN 0.935 nan 8.280 nan 0.000 0.485 41 G N 1.893 110.801 108.800 0.180 0.000 2.484 41 G HA2 0.260 2.808 3.960 -2.355 0.000 0.218 41 G HA3 0.260 2.808 3.960 -2.355 0.000 0.218 41 G C 0.518 175.435 174.900 0.028 0.000 1.130 41 G CA 0.665 45.833 45.100 0.112 0.000 0.784 41 G HN 0.878 nan 8.290 nan 0.000 0.543 42 G N -1.373 107.484 108.800 0.095 0.000 2.659 42 G HA2 0.479 3.026 3.960 -2.355 0.000 0.296 42 G HA3 0.479 3.026 3.960 -2.355 0.000 0.296 42 G C -2.028 172.948 174.900 0.126 0.000 1.369 42 G CA -0.686 44.446 45.100 0.053 0.000 0.937 42 G HN 0.042 nan 8.290 nan 0.000 0.485 43 F N 1.950 121.835 119.950 -0.108 0.000 2.659 43 F HA 0.499 3.605 4.527 -2.369 0.000 0.342 43 F C -1.561 174.133 175.800 -0.176 0.000 1.168 43 F CA -2.078 55.821 58.000 -0.168 0.000 1.003 43 F CB 1.955 40.851 39.000 -0.174 0.000 1.267 43 F HN 0.236 nan 8.300 nan 0.000 0.463 44 D N 6.376 126.831 120.400 0.091 0.000 2.440 44 D HA 0.299 3.526 4.640 -2.355 0.000 0.239 44 D C -1.072 175.018 176.300 -0.349 0.000 1.084 44 D CA -0.185 53.676 54.000 -0.232 0.000 0.843 44 D CB 2.514 43.237 40.800 -0.128 0.000 1.097 44 D HN 0.401 nan 8.370 nan 0.000 0.531 45 L N 3.613 124.479 121.223 -0.595 0.000 2.280 45 L HA 0.352 3.279 4.340 -2.355 0.000 0.287 45 L C -1.556 174.981 176.870 -0.556 0.000 1.023 45 L CA -0.611 53.918 54.840 -0.519 0.000 0.819 45 L CB 0.454 42.138 42.059 -0.626 0.000 1.212 45 L HN 0.209 nan 8.230 nan 0.000 0.420 46 Y N 5.335 125.503 120.300 -0.219 0.000 2.402 46 Y HA 0.416 3.550 4.550 -2.360 0.000 0.332 46 Y C -0.517 175.303 175.900 -0.134 0.000 0.960 46 Y CA -0.452 57.583 58.100 -0.107 0.000 1.228 46 Y CB 0.651 39.075 38.460 -0.059 0.000 1.120 46 Y HN 0.396 nan 8.280 nan 0.000 0.491 47 F N 4.421 124.513 119.950 0.236 0.000 2.445 47 F HA 0.369 3.476 4.527 -2.367 0.000 0.359 47 F C 0.223 176.146 175.800 0.206 0.000 1.101 47 F CA -0.343 57.801 58.000 0.239 0.000 1.177 47 F CB 0.449 39.640 39.000 0.319 0.000 1.110 47 F HN 0.271 nan 8.300 nan 0.000 0.522 48 I N 5.968 126.708 120.570 0.283 0.000 2.354 48 I HA 0.306 3.063 4.170 -2.355 0.000 0.286 48 I C -0.882 175.450 176.117 0.359 0.000 1.007 48 I CA -0.424 61.014 61.300 0.230 0.000 1.167 48 I CB 0.980 38.922 38.000 -0.097 0.000 1.320 48 I HN 0.384 nan 8.210 nan 0.000 0.458 49 L N 5.288 126.730 121.223 0.364 0.000 2.325 49 L HA 0.408 3.335 4.340 -2.355 0.000 0.281 49 L C -0.139 176.649 176.870 -0.137 0.000 1.004 49 L CA -0.732 54.236 54.840 0.213 0.000 0.823 49 L CB 1.693 43.893 42.059 0.235 0.000 1.236 49 L HN 0.476 nan 8.230 nan 0.000 0.415 50 D N 3.853 124.049 120.400 -0.339 0.000 2.382 50 D HA 0.019 3.246 4.640 -2.355 0.000 0.259 50 D C 0.362 176.501 176.300 -0.267 0.000 1.224 50 D CA 0.113 53.589 54.000 -0.872 0.000 0.894 50 D CB 0.991 41.611 40.800 -0.300 0.000 1.127 50 D HN 0.619 nan 8.370 nan 0.000 0.487 51 K N 1.009 121.153 120.400 -0.427 0.000 2.618 51 K HA 0.190 3.097 4.320 -2.355 0.000 0.207 51 K C 0.310 176.762 176.600 -0.248 0.000 1.058 51 K CA -0.742 55.349 56.287 -0.326 0.000 1.086 51 K CB 0.202 32.379 32.500 -0.537 0.000 0.827 51 K HN 0.198 nan 8.250 nan 0.000 0.481 52 S N -0.667 114.929 115.700 -0.174 0.000 2.608 52 S HA 0.238 3.295 4.470 -2.355 0.000 0.261 52 S C 1.496 176.068 174.600 -0.047 0.000 1.314 52 S CA -0.228 57.932 58.200 -0.066 0.000 0.992 52 S CB 1.029 64.239 63.200 0.015 0.000 0.935 52 S HN 0.304 nan 8.310 nan 0.000 0.564 53 G N 0.786 109.574 108.800 -0.020 0.000 2.475 53 G HA2 -0.238 2.309 3.960 -2.355 0.000 0.220 53 G HA3 -0.238 2.309 3.960 -2.355 0.000 0.220 53 G C 1.587 176.474 174.900 -0.021 0.000 1.125 53 G CA 1.051 46.135 45.100 -0.026 0.000 0.755 53 G HN 1.089 nan 8.290 nan 0.000 0.565 54 S N 0.211 115.920 115.700 0.015 0.000 2.474 54 S HA -0.033 3.024 4.470 -2.355 0.000 0.235 54 S C 1.900 176.538 174.600 0.063 0.000 0.997 54 S CA 1.240 59.464 58.200 0.039 0.000 0.949 54 S CB -0.147 63.086 63.200 0.055 0.000 0.766 54 S HN 0.778 nan 8.310 nan 0.000 0.517 55 V N -1.346 118.606 119.914 0.063 0.000 3.342 55 V HA 0.441 3.148 4.120 -2.355 0.000 0.322 55 V C 1.480 177.664 176.094 0.151 0.000 1.370 55 V CA -0.195 62.196 62.300 0.151 0.000 1.170 55 V CB -0.742 31.174 31.823 0.155 0.000 1.101 55 V HN 0.421 nan 8.190 nan 0.000 0.442 56 L N 0.399 121.611 121.223 -0.019 0.000 2.043 56 L HA -0.120 2.808 4.340 -2.355 0.000 0.212 56 L C 2.500 179.326 176.870 -0.074 0.000 1.075 56 L CA 1.823 56.586 54.840 -0.129 0.000 0.752 56 L CB -0.360 41.502 42.059 -0.327 0.000 0.891 56 L HN 0.532 nan 8.230 nan 0.000 0.432 57 H N -2.118 117.007 119.070 0.092 0.000 2.533 57 H HA 0.120 3.262 4.556 -2.356 0.000 0.271 57 H C 0.806 175.979 175.328 -0.259 0.000 1.000 57 H CA 0.421 56.420 56.048 -0.081 0.000 1.149 57 H CB 0.134 29.797 29.762 -0.164 0.000 1.375 57 H HN 0.500 nan 8.280 nan 0.000 0.582 58 H N -1.962 117.229 119.070 0.201 0.000 3.233 58 H HA -0.051 3.092 4.556 -2.355 0.000 0.263 58 H C 1.532 176.957 175.328 0.162 0.000 1.168 58 H CA -0.384 55.761 56.048 0.162 0.000 1.159 58 H CB 0.493 30.333 29.762 0.130 0.000 1.593 58 H HN 0.409 nan 8.280 nan 0.000 0.580 59 W N 2.721 124.086 121.300 0.108 0.000 2.363 59 W HA -0.171 3.083 4.660 -2.344 0.000 0.296 59 W C 0.994 177.573 176.519 0.100 0.000 1.212 59 W CA 0.982 58.364 57.345 0.062 0.000 1.260 59 W CB 0.125 29.586 29.460 0.001 0.000 1.131 59 W HN 0.130 nan 8.180 nan 0.000 0.530 60 N N 0.924 119.684 118.700 0.099 0.000 2.104 60 N HA -0.219 3.108 4.740 -2.355 0.000 0.190 60 N C 1.485 177.069 175.510 0.123 0.000 1.024 60 N CA 2.068 55.191 53.050 0.122 0.000 0.853 60 N CB -0.855 37.763 38.487 0.219 0.000 1.008 60 N HN 0.423 nan 8.380 nan 0.000 0.424 61 E N 0.567 120.813 120.200 0.076 0.000 2.085 61 E HA -0.104 2.833 4.350 -2.355 0.000 0.194 61 E C 2.091 178.673 176.600 -0.030 0.000 0.994 61 E CA 0.727 57.167 56.400 0.067 0.000 0.801 61 E CB -0.110 29.656 29.700 0.111 0.000 0.743 61 E HN 0.363 nan 8.360 nan 0.000 0.453 62 I N 0.212 120.669 120.570 -0.188 0.000 2.179 62 I HA -0.289 2.468 4.170 -2.355 0.000 0.242 62 I C 2.481 178.294 176.117 -0.507 0.000 1.088 62 I CA 1.246 62.329 61.300 -0.362 0.000 1.357 62 I CB -0.355 37.345 38.000 -0.500 0.000 1.051 62 I HN 0.147 nan 8.210 nan 0.000 0.409 63 Y N 0.775 120.527 120.300 -0.914 0.000 2.128 63 Y HA -0.345 2.797 4.550 -2.348 0.000 0.284 63 Y C 2.443 177.986 175.900 -0.596 0.000 1.154 63 Y CA 1.759 59.333 58.100 -0.876 0.000 1.149 63 Y CB -0.446 37.448 38.460 -0.944 0.000 0.976 63 Y HN 0.042 nan 8.280 nan 0.000 0.505 64 Y N -1.032 118.977 120.300 -0.485 0.000 2.293 64 Y HA -0.213 2.921 4.550 -2.361 0.000 0.291 64 Y C 2.265 177.896 175.900 -0.449 0.000 1.137 64 Y CA 1.612 59.413 58.100 -0.497 0.000 1.202 64 Y CB -0.900 37.411 38.460 -0.247 0.000 0.990 64 Y HN 0.317 nan 8.280 nan 0.000 0.537 65 F N -0.201 119.572 119.950 -0.294 0.000 2.095 65 F HA -0.273 2.788 4.527 -2.443 0.000 0.298 65 F C 2.115 177.744 175.800 -0.286 0.000 1.104 65 F CA 1.640 59.511 58.000 -0.216 0.000 1.232 65 F CB -0.585 38.349 39.000 -0.109 0.000 0.987 65 F HN -0.189 nan 8.300 nan 0.000 0.475 66 V N 0.308 120.016 119.914 -0.344 0.000 2.307 66 V HA -0.278 2.429 4.120 -2.355 0.000 0.245 66 V C 2.387 178.039 176.094 -0.737 0.000 1.045 66 V CA 2.235 64.101 62.300 -0.723 0.000 1.024 66 V CB -0.769 30.446 31.823 -1.015 0.000 0.651 66 V HN 0.414 nan 8.190 nan 0.000 0.449 67 E N -0.141 119.496 120.200 -0.938 0.000 2.077 67 E HA -0.278 2.659 4.350 -2.355 0.000 0.193 67 E C 2.306 178.505 176.600 -0.668 0.000 0.989 67 E CA 1.545 57.376 56.400 -0.949 0.000 0.800 67 E CB -0.038 28.901 29.700 -1.267 0.000 0.746 67 E HN 0.679 nan 8.360 nan 0.000 0.452 68 Q N 0.179 119.671 119.800 -0.514 0.000 2.050 68 Q HA -0.161 2.766 4.340 -2.355 0.000 0.202 68 Q C 2.449 178.410 176.000 -0.066 0.000 0.980 68 Q CA 1.395 56.968 55.803 -0.383 0.000 0.840 68 Q CB -0.061 28.205 28.738 -0.786 0.000 0.898 68 Q HN 0.344 nan 8.270 nan 0.000 0.424 69 L N -0.066 121.161 121.223 0.006 0.000 2.017 69 L HA -0.185 2.742 4.340 -2.355 0.000 0.208 69 L C 2.514 179.542 176.870 0.264 0.000 1.073 69 L CA 0.975 55.969 54.840 0.257 0.000 0.745 69 L CB -0.604 41.590 42.059 0.223 0.000 0.894 69 L HN 0.237 nan 8.230 nan 0.000 0.432 70 A N -0.836 122.044 122.820 0.100 0.000 1.902 70 A HA -0.242 2.665 4.320 -2.355 0.000 0.217 70 A C 2.023 179.745 177.584 0.229 0.000 1.181 70 A CA 1.569 53.708 52.037 0.170 0.000 0.623 70 A CB -0.950 18.121 19.000 0.120 0.000 0.818 70 A HN 0.510 nan 8.150 nan 0.000 0.443 71 H N -1.610 117.453 119.070 -0.011 0.000 2.462 71 H HA -0.002 3.142 4.556 -2.353 0.000 0.292 71 H C 2.000 177.284 175.328 -0.074 0.000 1.049 71 H CA 0.882 56.909 56.048 -0.036 0.000 1.334 71 H CB 0.258 29.984 29.762 -0.060 0.000 1.404 71 H HN 0.281 nan 8.280 nan 0.000 0.544 72 K N 0.914 121.314 120.400 -0.001 0.000 2.116 72 K HA -0.038 2.869 4.320 -2.355 0.000 0.203 72 K C -0.396 175.904 176.600 -0.501 0.000 1.052 72 K CA 0.679 56.780 56.287 -0.310 0.000 0.952 72 K CB 0.231 32.439 32.500 -0.486 0.000 0.729 72 K HN 0.103 nan 8.250 nan 0.000 0.446 73 F N 1.547 121.538 119.950 0.067 0.000 2.310 73 F HA 0.252 3.358 4.527 -2.368 0.000 0.365 73 F C 1.043 176.856 175.800 0.022 0.000 1.080 73 F CA -0.722 57.302 58.000 0.039 0.000 1.187 73 F CB 0.388 39.400 39.000 0.020 0.000 1.465 73 F HN -0.120 nan 8.300 nan 0.000 0.496 74 I N -1.780 118.865 120.570 0.124 0.000 3.883 74 I HA 0.216 2.973 4.170 -2.355 0.000 0.326 74 I C 0.900 177.050 176.117 0.056 0.000 1.283 74 I CA -0.024 61.319 61.300 0.071 0.000 1.161 74 I CB 0.077 38.090 38.000 0.021 0.000 1.012 74 I HN 0.341 nan 8.210 nan 0.000 0.421 75 S N 2.545 118.295 115.700 0.082 0.000 2.533 75 S HA 0.240 3.297 4.470 -2.355 0.000 0.282 75 S C -1.278 173.334 174.600 0.020 0.000 1.304 75 S CA -0.890 57.343 58.200 0.054 0.000 1.063 75 S CB 0.659 63.907 63.200 0.079 0.000 0.881 75 S HN 0.102 nan 8.310 nan 0.000 0.493 76 P HA -0.067 nan 4.420 nan 0.000 0.228 76 P C 1.022 178.305 177.300 -0.029 0.000 1.151 76 P CA 0.901 63.990 63.100 -0.020 0.000 0.770 76 P CB 0.072 31.762 31.700 -0.017 0.000 0.786 77 Q N -1.192 118.604 119.800 -0.007 0.000 2.224 77 Q HA -0.082 2.846 4.340 -2.355 0.000 0.203 77 Q C 0.555 176.549 176.000 -0.010 0.000 0.970 77 Q CA 0.497 56.304 55.803 0.006 0.000 0.865 77 Q CB -0.259 28.505 28.738 0.044 0.000 0.922 77 Q HN 0.220 nan 8.270 nan 0.000 0.445 78 L N 1.345 122.525 121.223 -0.071 0.000 2.257 78 L HA 0.238 3.165 4.340 -2.355 0.000 0.290 78 L C -0.726 175.999 176.870 -0.241 0.000 1.044 78 L CA 0.019 54.706 54.840 -0.256 0.000 0.810 78 L CB 0.846 42.703 42.059 -0.337 0.000 1.193 78 L HN -0.139 nan 8.230 nan 0.000 0.425 79 R N 6.579 126.904 120.500 -0.292 0.000 2.428 79 R HA 0.722 3.649 4.340 -2.355 0.000 0.294 79 R C -0.564 175.516 176.300 -0.368 0.000 1.000 79 R CA -0.607 55.333 56.100 -0.267 0.000 0.960 79 R CB 1.651 31.821 30.300 -0.217 0.000 1.076 79 R HN 0.805 nan 8.270 nan 0.000 0.475 80 M N -1.042 118.361 119.600 -0.327 0.000 2.550 80 M HA 0.538 3.605 4.480 -2.355 0.000 0.292 80 M C -1.074 174.979 176.300 -0.411 0.000 1.221 80 M CA -0.752 54.337 55.300 -0.353 0.000 0.873 80 M CB 2.521 35.032 32.600 -0.147 0.000 1.727 80 M HN 0.399 nan 8.290 nan 0.000 0.459 81 S N 1.170 116.665 115.700 -0.342 0.000 2.526 81 S HA 0.834 3.891 4.470 -2.355 0.000 0.293 81 S C -1.834 172.792 174.600 0.043 0.000 1.092 81 S CA -0.542 57.525 58.200 -0.222 0.000 0.980 81 S CB 1.142 64.317 63.200 -0.043 0.000 1.048 81 S HN 0.535 nan 8.310 nan 0.000 0.483 82 F N 3.943 123.996 119.950 0.171 0.000 2.388 82 F HA 0.576 3.687 4.527 -2.360 0.000 0.358 82 F C 0.025 175.932 175.800 0.179 0.000 1.122 82 F CA -1.293 56.824 58.000 0.195 0.000 1.056 82 F CB 0.802 39.877 39.000 0.126 0.000 1.155 82 F HN 0.372 nan 8.300 nan 0.000 0.461 83 I N 4.361 125.170 120.570 0.398 0.000 2.404 83 I HA 0.533 3.290 4.170 -2.355 0.000 0.293 83 I C -0.416 175.876 176.117 0.292 0.000 0.992 83 I CA -1.101 60.370 61.300 0.285 0.000 1.149 83 I CB 1.807 39.941 38.000 0.222 0.000 1.315 83 I HN 0.380 nan 8.210 nan 0.000 0.446 84 V N 3.810 123.865 119.914 0.235 0.000 2.769 84 V HA 0.762 3.469 4.120 -2.355 0.000 0.312 84 V C -0.829 175.405 176.094 0.233 0.000 1.058 84 V CA -0.702 61.710 62.300 0.185 0.000 0.952 84 V CB 1.678 33.549 31.823 0.081 0.000 1.019 84 V HN 0.645 nan 8.190 nan 0.000 0.445 85 F N 1.718 121.716 119.950 0.080 0.000 2.596 85 F HA 0.917 4.028 4.527 -2.361 0.000 0.311 85 F C -0.013 175.824 175.800 0.060 0.000 1.116 85 F CA 0.253 58.290 58.000 0.062 0.000 0.957 85 F CB 1.341 40.388 39.000 0.079 0.000 1.250 85 F HN 0.840 nan 8.300 nan 0.000 0.444 86 S N 0.770 116.579 115.700 0.180 0.000 4.274 86 S HA 0.201 3.258 4.470 -2.355 0.000 0.171 86 S C 0.946 175.692 174.600 0.242 0.000 1.154 86 S CA 0.473 58.764 58.200 0.152 0.000 1.145 86 S CB 0.249 63.444 63.200 -0.008 0.000 1.986 86 S HN 0.598 nan 8.310 nan 0.000 0.795 87 T N 2.539 117.149 114.554 0.095 0.000 2.788 87 T HA 0.180 3.117 4.350 -2.355 0.000 0.268 87 T C 0.708 175.303 174.700 -0.176 0.000 1.044 87 T CA 1.181 63.263 62.100 -0.031 0.000 1.139 87 T CB -0.319 68.510 68.868 -0.066 0.000 0.867 87 T HN 0.373 nan 8.240 nan 0.000 0.454 88 R N -0.564 119.909 120.500 -0.045 0.000 2.888 88 R HA 0.595 3.522 4.340 -2.355 0.000 0.264 88 R C -0.378 175.964 176.300 0.071 0.000 1.045 88 R CA -0.920 55.155 56.100 -0.041 0.000 0.962 88 R CB 1.704 31.965 30.300 -0.065 0.000 1.210 88 R HN 0.183 nan 8.270 nan 0.000 0.479 89 G N 0.434 109.263 108.800 0.049 0.000 2.335 89 G HA2 0.498 3.045 3.960 -2.355 0.000 0.316 89 G HA3 0.498 3.045 3.960 -2.355 0.000 0.316 89 G C -0.821 174.119 174.900 0.067 0.000 1.129 89 G CA -0.140 45.020 45.100 0.100 0.000 0.899 89 G HN 0.359 nan 8.290 nan 0.000 0.448 90 T N 0.802 115.413 114.554 0.094 0.000 2.912 90 T HA 0.420 3.357 4.350 -2.355 0.000 0.299 90 T C -0.106 174.655 174.700 0.101 0.000 1.052 90 T CA -0.471 61.672 62.100 0.072 0.000 0.996 90 T CB 1.807 70.705 68.868 0.050 0.000 1.070 90 T HN 0.338 nan 8.240 nan 0.000 0.465 91 T N 3.279 117.887 114.554 0.089 0.000 2.782 91 T HA 0.190 3.128 4.350 -2.355 0.000 0.298 91 T C 1.482 176.248 174.700 0.108 0.000 0.944 91 T CA -0.356 61.811 62.100 0.111 0.000 1.001 91 T CB 0.218 69.141 68.868 0.093 0.000 0.932 91 T HN 0.509 nan 8.240 nan 0.000 0.524 92 L N 3.568 124.882 121.223 0.151 0.000 2.156 92 L HA 0.351 3.278 4.340 -2.355 0.000 0.208 92 L C 0.734 177.695 176.870 0.152 0.000 1.095 92 L CA 1.121 56.052 54.840 0.152 0.000 0.770 92 L CB 0.120 42.297 42.059 0.196 0.000 0.914 92 L HN 0.554 nan 8.230 nan 0.000 0.439 93 M N 0.576 120.270 119.600 0.156 0.000 2.224 93 M HA 0.296 3.363 4.480 -2.355 0.000 0.281 93 M C -1.202 175.097 176.300 -0.002 0.000 1.025 93 M CA -0.646 54.686 55.300 0.054 0.000 0.954 93 M CB 1.585 34.182 32.600 -0.005 0.000 1.639 93 M HN -0.128 nan 8.290 nan 0.000 0.461 94 K N 2.477 122.874 120.400 -0.005 0.000 2.258 94 K HA 0.236 3.144 4.320 -2.355 0.000 0.264 94 K C -0.371 176.196 176.600 -0.056 0.000 1.007 94 K CA -0.643 55.645 56.287 0.001 0.000 0.941 94 K CB 0.699 33.202 32.500 0.005 0.000 0.966 94 K HN 0.640 nan 8.250 nan 0.000 0.480 95 L N 1.791 122.995 121.223 -0.033 0.000 2.667 95 L HA -0.061 2.866 4.340 -2.355 0.000 0.278 95 L C -0.018 176.790 176.870 -0.103 0.000 1.217 95 L CA 1.574 56.341 54.840 -0.121 0.000 0.935 95 L CB 0.010 42.020 42.059 -0.081 0.000 1.193 95 L HN 0.658 nan 8.230 nan 0.000 0.493 96 T N 2.948 117.406 114.554 -0.159 0.000 2.932 96 T HA 0.352 3.289 4.350 -2.355 0.000 0.318 96 T C 0.353 174.974 174.700 -0.132 0.000 1.265 96 T CA 0.031 62.060 62.100 -0.118 0.000 1.036 96 T CB 1.159 69.967 68.868 -0.101 0.000 1.209 96 T HN 0.806 nan 8.240 nan 0.000 0.484 97 E N 1.589 121.734 120.200 -0.093 0.000 2.452 97 E HA 0.155 3.092 4.350 -2.355 0.000 0.197 97 E C -0.055 176.510 176.600 -0.058 0.000 1.022 97 E CA -0.238 56.113 56.400 -0.082 0.000 0.890 97 E CB 0.222 29.881 29.700 -0.068 0.000 0.918 97 E HN 0.506 nan 8.360 nan 0.000 0.496 98 D N 0.721 121.089 120.400 -0.052 0.000 2.338 98 D HA 0.064 3.291 4.640 -2.355 0.000 0.255 98 D C 0.689 176.974 176.300 -0.025 0.000 1.237 98 D CA -0.210 53.771 54.000 -0.032 0.000 0.883 98 D CB 0.813 41.598 40.800 -0.026 0.000 1.087 98 D HN -0.116 nan 8.370 nan 0.000 0.485 99 R N 2.133 122.626 120.500 -0.012 0.000 2.148 99 R HA -0.050 2.877 4.340 -2.355 0.000 0.227 99 R C 1.541 177.849 176.300 0.013 0.000 1.103 99 R CA 0.866 56.968 56.100 0.003 0.000 0.983 99 R CB -0.011 30.290 30.300 0.002 0.000 0.874 99 R HN 0.523 nan 8.270 nan 0.000 0.451 100 E N 0.396 120.600 120.200 0.007 0.000 2.072 100 E HA -0.166 2.772 4.350 -2.355 0.000 0.191 100 E C 1.866 178.480 176.600 0.022 0.000 0.985 100 E CA 1.007 57.416 56.400 0.014 0.000 0.801 100 E CB -0.007 29.698 29.700 0.007 0.000 0.750 100 E HN 0.472 nan 8.360 nan 0.000 0.452 101 Q N 0.188 119.993 119.800 0.009 0.000 2.096 101 Q HA -0.123 2.805 4.340 -2.355 0.000 0.204 101 Q C 2.421 178.434 176.000 0.023 0.000 0.982 101 Q CA 1.050 56.857 55.803 0.006 0.000 0.850 101 Q CB -0.168 28.557 28.738 -0.022 0.000 0.901 101 Q HN 0.312 nan 8.270 nan 0.000 0.422 102 I N 0.343 120.921 120.570 0.013 0.000 2.226 102 I HA -0.302 2.455 4.170 -2.355 0.000 0.245 102 I C 2.701 178.923 176.117 0.175 0.000 1.100 102 I CA 1.077 62.412 61.300 0.059 0.000 1.374 102 I CB -0.327 37.693 38.000 0.034 0.000 1.057 102 I HN 0.183 nan 8.210 nan 0.000 0.413 103 R N 1.034 121.608 120.500 0.123 0.000 2.083 103 R HA -0.243 2.684 4.340 -2.355 0.000 0.237 103 R C 2.278 178.656 176.300 0.131 0.000 1.137 103 R CA 1.903 58.081 56.100 0.131 0.000 0.951 103 R CB -0.217 30.129 30.300 0.077 0.000 0.851 103 R HN 0.429 nan 8.270 nan 0.000 0.434 104 Q N -0.856 119.006 119.800 0.102 0.000 2.084 104 Q HA -0.095 2.832 4.340 -2.355 0.000 0.202 104 Q C 2.118 178.197 176.000 0.132 0.000 0.978 104 Q CA 1.439 57.297 55.803 0.091 0.000 0.844 104 Q CB -0.209 28.566 28.738 0.062 0.000 0.898 104 Q HN 0.587 nan 8.270 nan 0.000 0.426 105 G N 0.931 109.850 108.800 0.199 0.000 2.418 105 G HA2 -0.231 2.316 3.960 -2.355 0.000 0.217 105 G HA3 -0.231 2.316 3.960 -2.355 0.000 0.217 105 G C 1.387 176.485 174.900 0.330 0.000 1.158 105 G CA 0.541 45.848 45.100 0.345 0.000 0.771 105 G HN 0.180 nan 8.290 nan 0.000 0.545 106 L N -0.045 121.359 121.223 0.302 0.000 2.083 106 L HA -0.039 2.888 4.340 -2.355 0.000 0.209 106 L C 2.871 179.816 176.870 0.125 0.000 1.083 106 L CA 1.127 56.056 54.840 0.149 0.000 0.752 106 L CB -0.344 41.802 42.059 0.144 0.000 0.899 106 L HN 0.291 nan 8.230 nan 0.000 0.433 107 E N -0.104 120.153 120.200 0.095 0.000 2.106 107 E HA -0.217 2.720 4.350 -2.355 0.000 0.192 107 E C 2.047 178.639 176.600 -0.014 0.000 0.984 107 E CA 1.064 57.478 56.400 0.023 0.000 0.806 107 E CB 0.059 29.781 29.700 0.037 0.000 0.750 107 E HN 0.528 nan 8.360 nan 0.000 0.458 108 E N 0.547 120.765 120.200 0.030 0.000 2.072 108 E HA -0.118 2.819 4.350 -2.355 0.000 0.190 108 E C 2.184 178.787 176.600 0.006 0.000 0.982 108 E CA 0.500 56.911 56.400 0.019 0.000 0.803 108 E CB 0.014 29.749 29.700 0.060 0.000 0.755 108 E HN 0.221 nan 8.360 nan 0.000 0.453 109 L N 1.218 122.463 121.223 0.036 0.000 2.083 109 L HA -0.223 2.704 4.340 -2.355 0.000 0.209 109 L C 2.815 179.700 176.870 0.025 0.000 1.083 109 L CA 1.009 55.911 54.840 0.103 0.000 0.752 109 L CB -0.329 41.770 42.059 0.067 0.000 0.899 109 L HN 0.220 nan 8.230 nan 0.000 0.433 110 Q N 0.933 120.513 119.800 -0.367 0.000 2.124 110 Q HA -0.223 2.705 4.340 -2.355 0.000 0.202 110 Q C 1.724 177.575 176.000 -0.249 0.000 0.977 110 Q CA 1.577 56.943 55.803 -0.728 0.000 0.850 110 Q CB 0.071 28.344 28.738 -0.775 0.000 0.901 110 Q HN 0.476 nan 8.270 nan 0.000 0.429 111 K N -0.005 120.301 120.400 -0.157 0.000 2.487 111 K HA 0.118 3.026 4.320 -2.355 0.000 0.192 111 K C 0.230 176.730 176.600 -0.166 0.000 1.027 111 K CA -0.240 55.971 56.287 -0.126 0.000 1.054 111 K CB 0.563 33.005 32.500 -0.096 0.000 0.824 111 K HN -0.026 nan 8.250 nan 0.000 0.510 112 V N 2.376 122.159 119.914 -0.218 0.000 2.599 112 V HA -0.045 2.662 4.120 -2.355 0.000 0.300 112 V C 0.158 175.893 176.094 -0.598 0.000 1.034 112 V CA 0.324 62.336 62.300 -0.480 0.000 1.115 112 V CB 0.369 31.698 31.823 -0.823 0.000 0.934 112 V HN 0.174 nan 8.190 nan 0.000 0.485 113 L N 7.901 128.850 121.223 -0.457 0.000 2.301 113 L HA 0.422 3.349 4.340 -2.355 0.000 0.278 113 L C -2.191 174.452 176.870 -0.378 0.000 1.022 113 L CA -1.597 53.032 54.840 -0.352 0.000 0.854 113 L CB 1.080 43.014 42.059 -0.207 0.000 1.226 113 L HN 0.470 nan 8.230 nan 0.000 0.429 114 P HA 0.350 nan 4.420 nan 0.000 0.265 114 P C 0.072 177.259 177.300 -0.189 0.000 1.187 114 P CA -0.059 62.852 63.100 -0.316 0.000 0.766 114 P CB 0.871 32.447 31.700 -0.207 0.000 0.820 115 G N -0.161 108.549 108.800 -0.149 0.000 2.376 115 G HA2 0.556 3.103 3.960 -2.355 0.000 0.302 115 G HA3 0.556 3.103 3.960 -2.355 0.000 0.302 115 G C -0.624 174.243 174.900 -0.056 0.000 1.586 115 G CA 0.445 45.493 45.100 -0.087 0.000 0.907 115 G HN 0.822 nan 8.290 nan 0.000 0.655 116 G N 0.099 108.892 108.800 -0.011 0.000 2.631 116 G HA2 0.235 2.782 3.960 -2.355 0.000 0.504 116 G HA3 0.235 2.782 3.960 -2.355 0.000 0.504 116 G C -0.367 174.584 174.900 0.085 0.000 1.306 116 G CA 0.065 45.182 45.100 0.028 0.000 0.897 116 G HN 0.914 nan 8.290 nan 0.000 0.520 117 D N -0.665 119.828 120.400 0.155 0.000 2.398 117 D HA 0.474 3.701 4.640 -2.355 0.000 0.264 117 D C 0.479 176.959 176.300 0.300 0.000 1.263 117 D CA 0.619 54.779 54.000 0.265 0.000 1.037 117 D CB 0.333 41.410 40.800 0.462 0.000 1.101 117 D HN 0.396 nan 8.370 nan 0.000 0.551 118 T N 0.817 115.566 114.554 0.325 0.000 3.390 118 T HA 0.165 3.102 4.350 -2.355 0.000 0.351 118 T C -0.529 174.383 174.700 0.353 0.000 1.759 118 T CA -0.384 61.931 62.100 0.357 0.000 1.561 118 T CB -0.544 68.452 68.868 0.214 0.000 1.011 118 T HN 0.183 nan 8.240 nan 0.000 0.689 119 Y N 2.366 122.832 120.300 0.277 0.000 2.767 119 Y HA 0.309 3.446 4.550 -2.355 0.000 0.354 119 Y C 1.567 177.410 175.900 -0.095 0.000 1.292 119 Y CA -0.974 57.218 58.100 0.153 0.000 1.749 119 Y CB -0.062 38.447 38.460 0.082 0.000 1.841 119 Y HN 0.526 nan 8.280 nan 0.000 0.454 120 M N 0.761 120.253 119.600 -0.179 0.000 2.213 120 M HA -0.235 2.832 4.480 -2.355 0.000 0.263 120 M C 2.590 178.695 176.300 -0.326 0.000 1.062 120 M CA 1.767 56.556 55.300 -0.853 0.000 1.105 120 M CB -0.181 32.063 32.600 -0.594 0.000 1.385 120 M HN 0.738 nan 8.290 nan 0.000 0.417 121 H N -0.738 118.278 119.070 -0.089 0.000 2.426 121 H HA -0.169 2.973 4.556 -2.356 0.000 0.298 121 H C 1.310 176.676 175.328 0.063 0.000 1.107 121 H CA 1.881 57.934 56.048 0.008 0.000 1.298 121 H CB -0.878 28.903 29.762 0.032 0.000 1.377 121 H HN 0.571 nan 8.280 nan 0.000 0.519 122 E N 0.712 120.589 120.200 -0.538 0.000 2.150 122 E HA -0.063 2.875 4.350 -2.355 0.000 0.193 122 E C 2.596 179.143 176.600 -0.088 0.000 0.985 122 E CA 0.629 56.858 56.400 -0.285 0.000 0.814 122 E CB -0.180 29.361 29.700 -0.265 0.000 0.752 122 E HN 0.690 nan 8.360 nan 0.000 0.466 123 G N 0.824 109.557 108.800 -0.112 0.000 2.446 123 G HA2 -0.254 2.293 3.960 -2.355 0.000 0.217 123 G HA3 -0.254 2.293 3.960 -2.355 0.000 0.217 123 G C 1.279 176.110 174.900 -0.115 0.000 1.168 123 G CA 0.497 45.555 45.100 -0.070 0.000 0.771 123 G HN 0.151 nan 8.290 nan 0.000 0.551 124 F N 1.028 120.906 119.950 -0.119 0.000 2.186 124 F HA 0.049 3.159 4.527 -2.361 0.000 0.299 124 F C 2.771 178.531 175.800 -0.068 0.000 1.090 124 F CA 1.424 59.373 58.000 -0.085 0.000 1.307 124 F CB -0.080 38.862 39.000 -0.096 0.000 1.019 124 F HN 0.183 nan 8.300 nan 0.000 0.489 125 E N -0.072 120.193 120.200 0.108 0.000 2.085 125 E HA -0.217 2.720 4.350 -2.355 0.000 0.194 125 E C 2.350 178.960 176.600 0.016 0.000 0.994 125 E CA 0.911 57.340 56.400 0.049 0.000 0.801 125 E CB -0.102 29.616 29.700 0.030 0.000 0.743 125 E HN 0.242 nan 8.360 nan 0.000 0.453 126 R N 0.248 120.753 120.500 0.009 0.000 2.096 126 R HA -0.093 2.834 4.340 -2.355 0.000 0.235 126 R C 2.163 178.463 176.300 -0.000 0.000 1.127 126 R CA 1.209 57.321 56.100 0.019 0.000 0.968 126 R CB -0.768 29.559 30.300 0.045 0.000 0.861 126 R HN 0.171 nan 8.270 nan 0.000 0.440 127 A N 0.488 123.265 122.820 -0.071 0.000 1.872 127 A HA -0.082 2.825 4.320 -2.355 0.000 0.214 127 A C 2.428 179.853 177.584 -0.265 0.000 1.187 127 A CA 1.600 53.489 52.037 -0.246 0.000 0.614 127 A CB -0.501 18.289 19.000 -0.350 0.000 0.826 127 A HN 0.252 nan 8.150 nan 0.000 0.442 128 S N -0.255 115.378 115.700 -0.110 0.000 2.368 128 S HA -0.180 2.877 4.470 -2.355 0.000 0.225 128 S C 1.846 176.461 174.600 0.025 0.000 1.030 128 S CA 1.643 59.818 58.200 -0.042 0.000 0.999 128 S CB -0.308 62.898 63.200 0.011 0.000 0.844 128 S HN 0.689 nan 8.310 nan 0.000 0.459 129 E N 0.934 121.152 120.200 0.030 0.000 2.085 129 E HA -0.191 2.746 4.350 -2.355 0.000 0.194 129 E C 2.393 179.097 176.600 0.173 0.000 0.994 129 E CA 1.175 57.624 56.400 0.082 0.000 0.801 129 E CB -0.111 29.616 29.700 0.046 0.000 0.743 129 E HN 0.562 nan 8.360 nan 0.000 0.453 130 Q N 0.139 120.018 119.800 0.132 0.000 2.083 130 Q HA -0.111 2.816 4.340 -2.355 0.000 0.198 130 Q C 2.343 178.496 176.000 0.255 0.000 0.969 130 Q CA 0.976 56.921 55.803 0.236 0.000 0.838 130 Q CB -0.069 28.847 28.738 0.296 0.000 0.900 130 Q HN 0.340 nan 8.270 nan 0.000 0.436 131 I N -0.039 120.573 120.570 0.070 0.000 2.208 131 I HA -0.318 2.439 4.170 -2.355 0.000 0.245 131 I C 2.309 178.501 176.117 0.125 0.000 1.097 131 I CA 1.366 62.704 61.300 0.062 0.000 1.363 131 I CB -0.373 37.571 38.000 -0.093 0.000 1.051 131 I HN 0.214 nan 8.210 nan 0.000 0.413 132 Y N 0.856 121.184 120.300 0.048 0.000 2.128 132 Y HA -0.393 2.743 4.550 -2.356 0.000 0.284 132 Y C 2.656 178.607 175.900 0.086 0.000 1.154 132 Y CA 1.995 60.129 58.100 0.057 0.000 1.149 132 Y CB -0.725 37.769 38.460 0.056 0.000 0.976 132 Y HN 0.232 nan 8.280 nan 0.000 0.505 133 Y N 1.021 121.403 120.300 0.137 0.000 2.128 133 Y HA -0.249 2.887 4.550 -2.356 0.000 0.284 133 Y C 2.240 178.138 175.900 -0.002 0.000 1.154 133 Y CA 2.104 60.237 58.100 0.054 0.000 1.149 133 Y CB -0.329 38.204 38.460 0.121 0.000 0.976 133 Y HN 0.131 nan 8.280 nan 0.000 0.505 134 E N 0.518 120.599 120.200 -0.199 0.000 2.110 134 E HA -0.195 2.742 4.350 -2.355 0.000 0.193 134 E C 1.793 178.278 176.600 -0.191 0.000 0.988 134 E CA 1.078 57.334 56.400 -0.240 0.000 0.804 134 E CB -0.545 29.186 29.700 0.051 0.000 0.745 134 E HN 0.567 nan 8.360 nan 0.000 0.458 135 N N 1.211 119.822 118.700 -0.149 0.000 2.137 135 N HA -0.167 3.160 4.740 -2.355 0.000 0.190 135 N C 1.705 177.091 175.510 -0.207 0.000 1.017 135 N CA 0.952 53.913 53.050 -0.147 0.000 0.859 135 N CB -0.351 38.040 38.487 -0.160 0.000 1.002 135 N HN 0.190 nan 8.380 nan 0.000 0.428 136 R N 0.073 120.388 120.500 -0.309 0.000 2.241 136 R HA -0.041 2.886 4.340 -2.355 0.000 0.224 136 R C 1.600 177.771 176.300 -0.215 0.000 1.101 136 R CA 0.688 56.624 56.100 -0.274 0.000 0.995 136 R CB -0.018 30.107 30.300 -0.291 0.000 0.870 136 R HN 0.181 nan 8.270 nan 0.000 0.463 137 Q N -0.596 119.074 119.800 -0.216 0.000 2.297 137 Q HA 0.052 2.980 4.340 -2.355 0.000 0.204 137 Q C 1.173 177.046 176.000 -0.213 0.000 0.962 137 Q CA 1.218 56.937 55.803 -0.141 0.000 0.879 137 Q CB 0.236 28.975 28.738 0.001 0.000 0.947 137 Q HN 0.509 nan 8.270 nan 0.000 0.462 138 G N -1.243 107.453 108.800 -0.173 0.000 2.136 138 G HA2 -0.307 2.240 3.960 -2.355 0.000 0.242 138 G HA3 -0.307 2.240 3.960 -2.355 0.000 0.242 138 G C -0.402 174.356 174.900 -0.236 0.000 0.989 138 G CA 0.057 45.035 45.100 -0.203 0.000 0.682 138 G HN 0.314 nan 8.290 nan 0.000 0.522 139 Y N -0.259 120.021 120.300 -0.033 0.000 2.301 139 Y HA 0.486 3.623 4.550 -2.355 0.000 0.325 139 Y C 1.212 177.124 175.900 0.020 0.000 1.203 139 Y CA -0.590 57.508 58.100 -0.004 0.000 1.255 139 Y CB 0.717 39.178 38.460 0.002 0.000 1.232 139 Y HN 0.186 nan 8.280 nan 0.000 0.501 140 R N 2.022 122.652 120.500 0.217 0.000 2.288 140 R HA 0.221 3.148 4.340 -2.355 0.000 0.330 140 R C -1.209 175.241 176.300 0.250 0.000 1.069 140 R CA 0.199 56.410 56.100 0.184 0.000 0.941 140 R CB -0.085 30.294 30.300 0.132 0.000 0.998 140 R HN 0.684 nan 8.270 nan 0.000 0.452 141 T N 3.184 117.867 114.554 0.215 0.000 2.841 141 T HA 0.418 3.355 4.350 -2.355 0.000 0.283 141 T C -0.624 174.101 174.700 0.041 0.000 1.000 141 T CA -0.602 61.590 62.100 0.153 0.000 0.977 141 T CB 1.802 70.745 68.868 0.126 0.000 0.979 141 T HN 0.649 nan 8.240 nan 0.000 0.446 142 A N 2.696 125.361 122.820 -0.258 0.000 2.539 142 A HA 0.505 3.412 4.320 -2.355 0.000 0.306 142 A C 0.442 178.008 177.584 -0.031 0.000 1.392 142 A CA -0.424 51.324 52.037 -0.482 0.000 1.060 142 A CB -0.269 18.018 19.000 -1.187 0.000 1.134 142 A HN 0.655 nan 8.150 nan 0.000 0.542 143 S N 1.951 117.688 115.700 0.063 0.000 2.415 143 S HA 0.416 3.473 4.470 -2.355 0.000 0.313 143 S C -0.157 174.570 174.600 0.212 0.000 1.067 143 S CA -0.377 57.950 58.200 0.212 0.000 1.099 143 S CB 0.584 63.907 63.200 0.205 0.000 0.991 143 S HN 0.490 nan 8.310 nan 0.000 0.491 144 V N 5.416 125.494 119.914 0.273 0.000 2.448 144 V HA 0.469 3.176 4.120 -2.355 0.000 0.295 144 V C -0.132 176.111 176.094 0.248 0.000 1.025 144 V CA -0.655 61.802 62.300 0.262 0.000 0.859 144 V CB 1.492 33.489 31.823 0.290 0.000 0.988 144 V HN 0.743 nan 8.190 nan 0.000 0.431 145 I N 5.630 126.337 120.570 0.227 0.000 2.359 145 I HA 0.478 3.235 4.170 -2.355 0.000 0.294 145 I C -0.526 175.694 176.117 0.173 0.000 0.987 145 I CA -0.326 61.061 61.300 0.146 0.000 1.225 145 I CB 1.576 39.614 38.000 0.063 0.000 1.366 145 I HN 0.442 nan 8.210 nan 0.000 0.466 146 I N 6.152 126.755 120.570 0.055 0.000 2.382 146 I HA 0.448 3.205 4.170 -2.355 0.000 0.285 146 I C 0.037 176.238 176.117 0.139 0.000 1.007 146 I CA -0.457 60.921 61.300 0.131 0.000 1.142 146 I CB 1.609 39.659 38.000 0.083 0.000 1.289 146 I HN 0.559 nan 8.210 nan 0.000 0.453 147 A N 7.927 130.839 122.820 0.153 0.000 2.260 147 A HA 0.672 3.579 4.320 -2.355 0.000 0.314 147 A C -0.632 177.031 177.584 0.132 0.000 1.257 147 A CA -0.455 51.672 52.037 0.151 0.000 0.871 147 A CB 0.623 19.739 19.000 0.194 0.000 1.166 147 A HN 0.575 nan 8.150 nan 0.000 0.522 148 L N 2.615 123.915 121.223 0.129 0.000 2.272 148 L HA 0.686 3.613 4.340 -2.355 0.000 0.289 148 L C 0.369 177.293 176.870 0.090 0.000 1.032 148 L CA 0.372 55.215 54.840 0.005 0.000 0.810 148 L CB 0.843 42.855 42.059 -0.079 0.000 1.205 148 L HN 0.890 nan 8.230 nan 0.000 0.422 149 T N 0.533 115.112 114.554 0.040 0.000 2.786 149 T HA 0.203 3.140 4.350 -2.355 0.000 0.316 149 T C -0.039 174.684 174.700 0.039 0.000 1.503 149 T CA -0.480 61.688 62.100 0.113 0.000 1.019 149 T CB 1.366 70.404 68.868 0.283 0.000 1.415 149 T HN 0.670 nan 8.240 nan 0.000 0.496 150 D N 0.361 120.808 120.400 0.078 0.000 2.340 150 D HA 0.245 3.472 4.640 -2.355 0.000 0.220 150 D C 1.578 177.980 176.300 0.170 0.000 1.039 150 D CA 1.008 55.059 54.000 0.086 0.000 0.866 150 D CB -0.439 40.382 40.800 0.036 0.000 0.913 150 D HN 1.224 nan 8.370 nan 0.000 0.523 151 G N 0.451 109.367 108.800 0.193 0.000 2.189 151 G HA2 -0.356 2.192 3.960 -2.355 0.000 0.267 151 G HA3 -0.356 2.192 3.960 -2.355 0.000 0.267 151 G C 0.024 175.050 174.900 0.210 0.000 0.975 151 G CA 0.193 45.442 45.100 0.248 0.000 0.644 151 G HN 0.477 nan 8.290 nan 0.000 0.537 152 E N 0.832 121.120 120.200 0.147 0.000 1.842 152 E HA 0.322 3.259 4.350 -2.355 0.000 0.278 152 E C 0.203 176.823 176.600 0.033 0.000 1.171 152 E CA -0.153 56.297 56.400 0.083 0.000 1.127 152 E CB 0.203 29.940 29.700 0.061 0.000 1.100 152 E HN 0.202 nan 8.360 nan 0.000 0.456 153 L N 3.264 124.542 121.223 0.091 0.000 2.313 153 L HA 0.286 3.214 4.340 -2.355 0.000 0.283 153 L C 0.499 177.401 176.870 0.052 0.000 1.013 153 L CA -0.735 54.148 54.840 0.072 0.000 0.816 153 L CB 0.969 43.220 42.059 0.321 0.000 1.236 153 L HN 0.451 nan 8.230 nan 0.000 0.419 154 H N 1.844 120.966 119.070 0.088 0.000 2.836 154 H HA -0.039 3.105 4.556 -2.353 0.000 0.368 154 H C 0.905 176.256 175.328 0.038 0.000 1.164 154 H CA 0.092 56.164 56.048 0.039 0.000 1.425 154 H CB 0.902 30.675 29.762 0.018 0.000 1.414 154 H HN 0.618 nan 8.280 nan 0.000 0.614 155 E N 0.864 121.145 120.200 0.135 0.000 2.065 155 E HA -0.248 2.689 4.350 -2.355 0.000 0.201 155 E C 0.792 177.412 176.600 0.032 0.000 1.016 155 E CA 1.850 58.285 56.400 0.059 0.000 0.818 155 E CB 0.177 29.875 29.700 -0.003 0.000 0.749 155 E HN 0.554 nan 8.360 nan 0.000 0.453 156 D N 0.101 120.460 120.400 -0.068 0.000 2.144 156 D HA -0.114 3.113 4.640 -2.355 0.000 0.200 156 D C 2.106 178.179 176.300 -0.378 0.000 0.978 156 D CA 0.692 54.511 54.000 -0.301 0.000 0.833 156 D CB -0.164 40.464 40.800 -0.288 0.000 0.961 156 D HN 0.272 nan 8.370 nan 0.000 0.470 157 L N -0.461 120.705 121.223 -0.094 0.000 2.083 157 L HA -0.140 2.787 4.340 -2.355 0.000 0.209 157 L C 2.313 179.203 176.870 0.033 0.000 1.083 157 L CA 0.704 55.536 54.840 -0.013 0.000 0.752 157 L CB -0.366 41.660 42.059 -0.055 0.000 0.899 157 L HN -0.016 nan 8.230 nan 0.000 0.433 158 F N -0.079 119.837 119.950 -0.057 0.000 2.146 158 F HA -0.265 2.846 4.527 -2.359 0.000 0.298 158 F C 2.363 178.120 175.800 -0.070 0.000 1.096 158 F CA 1.338 59.311 58.000 -0.044 0.000 1.275 158 F CB -0.211 38.776 39.000 -0.021 0.000 1.008 158 F HN -0.088 nan 8.300 nan 0.000 0.480 159 F N -0.221 119.676 119.950 -0.088 0.000 2.069 159 F HA -0.322 2.793 4.527 -2.353 0.000 0.298 159 F C 2.087 177.746 175.800 -0.234 0.000 1.113 159 F CA 1.869 59.747 58.000 -0.204 0.000 1.214 159 F CB -0.822 37.980 39.000 -0.331 0.000 0.978 159 F HN -0.030 nan 8.300 nan 0.000 0.474 160 Y N -0.013 120.296 120.300 0.015 0.000 2.224 160 Y HA -0.190 2.946 4.550 -2.356 0.000 0.289 160 Y C 2.815 178.569 175.900 -0.243 0.000 1.146 160 Y CA 1.175 59.163 58.100 -0.187 0.000 1.182 160 Y CB -1.542 36.611 38.460 -0.511 0.000 0.983 160 Y HN 0.033 nan 8.280 nan 0.000 0.524 161 S N -0.425 115.194 115.700 -0.136 0.000 2.355 161 S HA -0.214 2.843 4.470 -2.355 0.000 0.222 161 S C 2.021 176.286 174.600 -0.559 0.000 1.031 161 S CA 1.353 59.356 58.200 -0.329 0.000 0.993 161 S CB -0.259 62.686 63.200 -0.424 0.000 0.859 161 S HN 0.556 nan 8.310 nan 0.000 0.453 162 E N 1.226 121.076 120.200 -0.583 0.000 2.077 162 E HA -0.184 2.753 4.350 -2.355 0.000 0.193 162 E C 2.327 178.658 176.600 -0.447 0.000 0.989 162 E CA 0.791 56.864 56.400 -0.546 0.000 0.800 162 E CB -0.056 29.350 29.700 -0.491 0.000 0.746 162 E HN 0.321 nan 8.360 nan 0.000 0.452 163 R N 0.350 120.602 120.500 -0.414 0.000 2.083 163 R HA -0.166 2.761 4.340 -2.355 0.000 0.237 163 R C 1.961 178.132 176.300 -0.216 0.000 1.137 163 R CA 1.669 57.593 56.100 -0.293 0.000 0.951 163 R CB -0.048 30.127 30.300 -0.210 0.000 0.851 163 R HN 0.131 nan 8.270 nan 0.000 0.434 164 E N 0.240 120.314 120.200 -0.209 0.000 2.152 164 E HA -0.101 2.836 4.350 -2.355 0.000 0.192 164 E C 1.824 178.270 176.600 -0.257 0.000 0.983 164 E CA 1.099 57.411 56.400 -0.147 0.000 0.818 164 E CB -0.166 29.524 29.700 -0.015 0.000 0.758 164 E HN 0.466 nan 8.360 nan 0.000 0.467 165 A N 1.874 124.342 122.820 -0.587 0.000 1.898 165 A HA -0.189 2.718 4.320 -2.355 0.000 0.216 165 A C 1.931 179.352 177.584 -0.272 0.000 1.181 165 A CA 1.411 53.062 52.037 -0.645 0.000 0.620 165 A CB -0.425 18.034 19.000 -0.901 0.000 0.819 165 A HN 0.141 nan 8.150 nan 0.000 0.442 166 N N -0.050 118.498 118.700 -0.253 0.000 2.120 166 N HA -0.131 3.196 4.740 -2.355 0.000 0.188 166 N C 1.801 177.250 175.510 -0.102 0.000 1.024 166 N CA 1.316 54.267 53.050 -0.164 0.000 0.852 166 N CB -0.460 37.927 38.487 -0.168 0.000 1.003 166 N HN 0.506 nan 8.380 nan 0.000 0.424 167 R N 0.429 120.874 120.500 -0.092 0.000 2.091 167 R HA 0.010 2.937 4.340 -2.355 0.000 0.238 167 R C 2.216 178.509 176.300 -0.012 0.000 1.136 167 R CA 1.314 57.389 56.100 -0.042 0.000 0.959 167 R CB -0.227 30.054 30.300 -0.032 0.000 0.856 167 R HN 0.173 nan 8.270 nan 0.000 0.437 168 S N 0.356 116.058 115.700 0.003 0.000 2.368 168 S HA -0.111 2.946 4.470 -2.355 0.000 0.225 168 S C 1.808 176.413 174.600 0.009 0.000 1.030 168 S CA 1.080 59.300 58.200 0.034 0.000 0.999 168 S CB -0.148 63.133 63.200 0.135 0.000 0.844 168 S HN 0.324 nan 8.310 nan 0.000 0.459 169 R N 1.003 121.493 120.500 -0.016 0.000 2.096 169 R HA -0.089 2.838 4.340 -2.355 0.000 0.235 169 R C 1.683 177.972 176.300 -0.019 0.000 1.127 169 R CA 1.504 57.585 56.100 -0.031 0.000 0.968 169 R CB -0.368 29.892 30.300 -0.068 0.000 0.861 169 R HN 0.319 nan 8.270 nan 0.000 0.440 170 D N 0.567 120.956 120.400 -0.018 0.000 2.178 170 D HA -0.123 3.104 4.640 -2.355 0.000 0.201 170 D C 1.681 177.992 176.300 0.017 0.000 0.980 170 D CA 1.004 55.002 54.000 -0.004 0.000 0.842 170 D CB -0.003 40.793 40.800 -0.006 0.000 0.948 170 D HN 0.217 nan 8.370 nan 0.000 0.472 171 L N -0.947 120.292 121.223 0.027 0.000 2.552 171 L HA 0.146 3.073 4.340 -2.355 0.000 0.227 171 L C 1.498 178.388 176.870 0.033 0.000 1.146 171 L CA 0.604 55.472 54.840 0.046 0.000 0.858 171 L CB 0.102 42.199 42.059 0.063 0.000 0.969 171 L HN 0.173 nan 8.230 nan 0.000 0.451 172 G N -0.700 108.114 108.800 0.024 0.000 2.175 172 G HA2 -0.147 2.400 3.960 -2.355 0.000 0.182 172 G HA3 -0.147 2.400 3.960 -2.355 0.000 0.182 172 G C 0.266 175.186 174.900 0.033 0.000 1.003 172 G CA -0.216 44.902 45.100 0.030 0.000 0.666 172 G HN 0.394 nan 8.290 nan 0.000 0.506 173 A N -0.023 122.811 122.820 0.024 0.000 2.371 173 A HA 0.764 3.671 4.320 -2.355 0.000 0.257 173 A C 0.241 177.836 177.584 0.019 0.000 1.089 173 A CA 0.013 52.071 52.037 0.036 0.000 0.794 173 A CB 0.396 19.410 19.000 0.024 0.000 1.029 173 A HN 0.754 nan 8.150 nan 0.000 0.488 174 I N 2.006 122.602 120.570 0.044 0.000 2.339 174 I HA 0.287 3.044 4.170 -2.355 0.000 0.290 174 I C -0.672 175.454 176.117 0.015 0.000 0.994 174 I CA -0.492 60.801 61.300 -0.011 0.000 1.191 174 I CB 1.766 39.800 38.000 0.057 0.000 1.343 174 I HN 0.273 nan 8.210 nan 0.000 0.458 175 V N 7.277 127.126 119.914 -0.107 0.000 2.350 175 V HA 0.311 3.018 4.120 -2.355 0.000 0.276 175 V C -0.606 175.442 176.094 -0.076 0.000 1.028 175 V CA -0.589 61.721 62.300 0.017 0.000 0.860 175 V CB 0.546 32.422 31.823 0.087 0.000 0.990 175 V HN 0.402 nan 8.190 nan 0.000 0.453 176 Y N 2.493 122.912 120.300 0.198 0.000 2.387 176 Y HA 0.725 3.879 4.550 -2.327 0.000 0.336 176 Y C 0.454 176.470 175.900 0.194 0.000 1.067 176 Y CA -0.588 57.663 58.100 0.253 0.000 1.114 176 Y CB 1.897 40.539 38.460 0.304 0.000 1.208 176 Y HN 0.675 nan 8.280 nan 0.000 0.458 177 A N 2.535 125.544 122.820 0.315 0.000 2.330 177 A HA 0.739 3.646 4.320 -2.355 0.000 0.313 177 A C -1.510 176.140 177.584 0.110 0.000 1.124 177 A CA -0.671 51.474 52.037 0.180 0.000 0.774 177 A CB 0.665 19.738 19.000 0.121 0.000 1.198 177 A HN 0.517 nan 8.150 nan 0.000 0.465 178 V N 2.573 122.480 119.914 -0.012 0.000 2.357 178 V HA 0.609 3.317 4.120 -2.355 0.000 0.284 178 V C 0.868 176.734 176.094 -0.379 0.000 1.018 178 V CA -0.198 61.997 62.300 -0.175 0.000 0.841 178 V CB 1.447 33.065 31.823 -0.342 0.000 0.991 178 V HN 1.086 nan 8.190 nan 0.000 0.437 179 G N 3.610 111.947 108.800 -0.772 0.000 2.356 179 G HA2 0.614 3.161 3.960 -2.355 0.000 0.298 179 G HA3 0.614 3.161 3.960 -2.355 0.000 0.298 179 G C -0.369 174.176 174.900 -0.590 0.000 1.145 179 G CA -0.315 44.067 45.100 -1.196 0.000 0.850 179 G HN 0.888 nan 8.290 nan 0.000 0.487 180 V N 0.229 120.011 119.914 -0.220 0.000 3.096 180 V HA 0.859 3.566 4.120 -2.355 0.000 0.319 180 V C 0.652 176.752 176.094 0.010 0.000 1.103 180 V CA -0.649 61.617 62.300 -0.057 0.000 1.016 180 V CB 1.274 33.038 31.823 -0.099 0.000 1.090 180 V HN 1.143 nan 8.190 nan 0.000 0.449 181 K N -0.231 120.088 120.400 -0.134 0.000 2.147 181 K HA -0.196 2.711 4.320 -2.355 0.000 0.295 181 K C -0.256 176.398 176.600 0.090 0.000 1.670 181 K CA 1.699 57.889 56.287 -0.161 0.000 0.554 181 K CB -1.133 31.194 32.500 -0.288 0.000 0.875 181 K HN 0.993 nan 8.250 nan 0.000 0.734 182 D N 1.350 121.792 120.400 0.070 0.000 3.058 182 D HA 0.212 3.439 4.640 -2.355 0.000 0.272 182 D C -0.358 175.949 176.300 0.012 0.000 1.350 182 D CA 0.004 54.020 54.000 0.026 0.000 0.863 182 D CB -0.812 39.998 40.800 0.015 0.000 1.064 182 D HN 0.317 nan 8.370 nan 0.000 0.488 183 F N -0.204 119.749 119.950 0.005 0.000 2.553 183 F HA 0.167 3.283 4.527 -2.353 0.000 0.356 183 F C 0.487 176.302 175.800 0.025 0.000 1.142 183 F CA -1.016 56.997 58.000 0.023 0.000 1.322 183 F CB 0.341 39.363 39.000 0.037 0.000 1.126 183 F HN -0.201 nan 8.300 nan 0.000 0.599 184 N N 2.764 121.497 118.700 0.055 0.000 2.408 184 N HA 0.040 3.367 4.740 -2.355 0.000 0.257 184 N C 0.839 176.413 175.510 0.106 0.000 1.064 184 N CA -0.310 52.718 53.050 -0.037 0.000 0.952 184 N CB 0.782 39.259 38.487 -0.016 0.000 1.093 184 N HN 0.888 nan 8.380 nan 0.000 0.490 185 E N 1.836 122.031 120.200 -0.009 0.000 2.110 185 E HA -0.177 2.760 4.350 -2.355 0.000 0.193 185 E C 0.771 177.450 176.600 0.132 0.000 0.988 185 E CA 1.343 57.843 56.400 0.166 0.000 0.804 185 E CB 0.234 29.974 29.700 0.066 0.000 0.745 185 E HN 0.706 nan 8.360 nan 0.000 0.458 186 T N 1.144 115.733 114.554 0.059 0.000 2.821 186 T HA -0.133 2.804 4.350 -2.355 0.000 0.267 186 T C 1.782 176.533 174.700 0.085 0.000 1.046 186 T CA 0.872 63.001 62.100 0.049 0.000 1.139 186 T CB -0.073 68.800 68.868 0.008 0.000 0.871 186 T HN 0.171 nan 8.240 nan 0.000 0.454 187 Q N 0.804 120.659 119.800 0.092 0.000 2.020 187 Q HA 0.065 2.992 4.340 -2.355 0.000 0.202 187 Q C 2.492 178.733 176.000 0.401 0.000 0.982 187 Q CA 1.055 56.949 55.803 0.153 0.000 0.838 187 Q CB -0.544 28.184 28.738 -0.018 0.000 0.899 187 Q HN 0.485 nan 8.270 nan 0.000 0.423 188 L N 0.312 121.721 121.223 0.309 0.000 2.275 188 L HA -0.090 2.837 4.340 -2.355 0.000 0.215 188 L C 2.279 179.236 176.870 0.145 0.000 1.119 188 L CA 0.613 55.602 54.840 0.247 0.000 0.790 188 L CB -0.540 41.658 42.059 0.231 0.000 0.919 188 L HN 0.118 nan 8.230 nan 0.000 0.443 189 A N 0.165 123.064 122.820 0.131 0.000 2.121 189 A HA -0.142 2.766 4.320 -2.355 0.000 0.218 189 A C 2.306 179.907 177.584 0.028 0.000 1.154 189 A CA 0.997 53.072 52.037 0.064 0.000 0.679 189 A CB -0.330 18.703 19.000 0.055 0.000 0.795 189 A HN 0.368 nan 8.150 nan 0.000 0.458 190 R N -0.694 119.846 120.500 0.066 0.000 2.200 190 R HA 0.100 3.027 4.340 -2.355 0.000 0.208 190 R C 1.408 177.628 176.300 -0.133 0.000 1.033 190 R CA 0.694 56.797 56.100 0.005 0.000 1.000 190 R CB -0.074 30.303 30.300 0.128 0.000 0.906 190 R HN 0.419 nan 8.270 nan 0.000 0.462 191 I N 0.913 121.395 120.570 -0.146 0.000 2.364 191 I HA 0.045 2.803 4.170 -2.355 0.000 0.241 191 I C 1.520 177.541 176.117 -0.159 0.000 1.082 191 I CA 0.351 61.494 61.300 -0.261 0.000 1.401 191 I CB -1.304 36.557 38.000 -0.233 0.000 1.126 191 I HN -0.021 nan 8.210 nan 0.000 0.429 192 A N 1.169 123.956 122.820 -0.056 0.000 2.366 192 A HA -0.011 2.896 4.320 -2.355 0.000 0.250 192 A C 1.152 178.628 177.584 -0.180 0.000 1.099 192 A CA 0.139 52.138 52.037 -0.063 0.000 0.794 192 A CB -0.070 18.938 19.000 0.015 0.000 1.056 192 A HN 0.296 nan 8.150 nan 0.000 0.499 193 D N -0.683 119.487 120.400 -0.383 0.000 2.144 193 D HA 0.044 3.271 4.640 -2.355 0.000 0.199 193 D C 0.881 176.992 176.300 -0.315 0.000 0.984 193 D CA 2.125 55.810 54.000 -0.525 0.000 0.834 193 D CB 0.000 40.131 40.800 -1.115 0.000 0.955 193 D HN 0.713 nan 8.370 nan 0.000 0.465 194 S N -2.543 113.066 115.700 -0.153 0.000 2.636 194 S HA 0.270 3.328 4.470 -2.355 0.000 0.266 194 S C 0.250 174.889 174.600 0.065 0.000 1.147 194 S CA -0.950 57.263 58.200 0.022 0.000 0.815 194 S CB 1.315 64.576 63.200 0.102 0.000 1.119 194 S HN -0.173 nan 8.310 nan 0.000 0.470 195 K N 0.263 120.683 120.400 0.032 0.000 2.211 195 K HA -0.099 2.808 4.320 -2.355 0.000 0.204 195 K C 0.523 177.085 176.600 -0.063 0.000 1.047 195 K CA 1.640 57.928 56.287 0.001 0.000 0.935 195 K CB -0.370 32.132 32.500 0.003 0.000 0.728 195 K HN 0.534 nan 8.250 nan 0.000 0.452 196 D N -0.153 120.223 120.400 -0.040 0.000 2.347 196 D HA -0.064 3.163 4.640 -2.355 0.000 0.215 196 D C 0.826 176.921 176.300 -0.342 0.000 0.976 196 D CA 0.958 54.862 54.000 -0.160 0.000 0.884 196 D CB 0.058 40.804 40.800 -0.089 0.000 0.915 196 D HN 0.351 nan 8.370 nan 0.000 0.526 197 H N -0.892 118.051 119.070 -0.212 0.000 2.517 197 H HA 0.210 3.364 4.556 -2.337 0.000 0.282 197 H C -0.161 175.083 175.328 -0.139 0.000 1.023 197 H CA -0.095 55.858 56.048 -0.158 0.000 1.169 197 H CB 0.535 30.091 29.762 -0.344 0.000 1.454 197 H HN -0.164 nan 8.280 nan 0.000 0.556 198 V N 1.459 121.193 119.914 -0.299 0.000 2.417 198 V HA 0.318 3.025 4.120 -2.355 0.000 0.291 198 V C -0.739 175.074 176.094 -0.468 0.000 1.024 198 V CA -0.683 61.503 62.300 -0.189 0.000 0.861 198 V CB 0.977 32.802 31.823 0.003 0.000 0.985 198 V HN 0.085 nan 8.190 nan 0.000 0.436 199 F N 5.239 125.263 119.950 0.123 0.000 2.576 199 F HA 0.648 5.225 4.527 0.083 0.000 0.313 199 F C -2.328 173.490 175.800 0.031 0.000 1.078 199 F CA -2.551 55.523 58.000 0.124 0.000 0.921 199 F CB 2.379 41.455 39.000 0.126 0.000 1.232 199 F HN 0.285 nan 8.300 nan 0.000 0.459 200 P HA 0.042 nan 4.420 nan 0.000 0.274 200 P C 0.762 178.159 177.300 0.161 0.000 1.237 200 P CA -0.031 63.237 63.100 0.281 0.000 0.793 200 P CB 1.728 33.675 31.700 0.412 0.000 0.977 201 V N 2.110 122.065 119.914 0.068 0.000 2.407 201 V HA -0.217 2.490 4.120 -2.355 0.000 0.248 201 V C 1.937 178.138 176.094 0.178 0.000 1.055 201 V CA 1.942 64.264 62.300 0.036 0.000 1.049 201 V CB -0.997 30.815 31.823 -0.018 0.000 0.662 201 V HN 0.465 nan 8.190 nan 0.000 0.455 202 N N -0.112 118.694 118.700 0.177 0.000 2.396 202 N HA -0.121 3.206 4.740 -2.355 0.000 0.180 202 N C 1.357 176.983 175.510 0.193 0.000 1.028 202 N CA 1.618 54.772 53.050 0.173 0.000 0.893 202 N CB -0.077 38.494 38.487 0.139 0.000 0.967 202 N HN 0.626 nan 8.380 nan 0.000 0.440 203 D N -0.365 120.161 120.400 0.210 0.000 2.392 203 D HA 0.093 3.320 4.640 -2.355 0.000 0.206 203 D C 1.816 178.215 176.300 0.166 0.000 1.046 203 D CA 0.217 54.331 54.000 0.191 0.000 0.865 203 D CB -0.016 40.911 40.800 0.212 0.000 0.969 203 D HN 0.132 nan 8.370 nan 0.000 0.509 204 G N -0.015 108.931 108.800 0.243 0.000 2.422 204 G HA2 -0.269 2.279 3.960 -2.355 0.000 0.218 204 G HA3 -0.269 2.279 3.960 -2.355 0.000 0.218 204 G C 1.419 176.488 174.900 0.282 0.000 1.146 204 G CA 0.650 45.890 45.100 0.233 0.000 0.769 204 G HN 0.344 nan 8.290 nan 0.000 0.547 205 F N 1.495 121.584 119.950 0.232 0.000 2.075 205 F HA -0.107 3.015 4.527 -2.341 0.000 0.297 205 F C 2.875 178.612 175.800 -0.104 0.000 1.113 205 F CA 1.945 59.896 58.000 -0.082 0.000 1.218 205 F CB -0.173 38.750 39.000 -0.128 0.000 0.984 205 F HN 0.092 nan 8.300 nan 0.000 0.472 206 Q N 0.651 120.349 119.800 -0.171 0.000 2.084 206 Q HA -0.148 2.779 4.340 -2.355 0.000 0.202 206 Q C 2.517 178.337 176.000 -0.300 0.000 0.978 206 Q CA 1.610 57.250 55.803 -0.272 0.000 0.844 206 Q CB -1.236 27.467 28.738 -0.058 0.000 0.898 206 Q HN 0.565 nan 8.270 nan 0.000 0.426 207 A N 0.669 123.302 122.820 -0.313 0.000 1.873 207 A HA -0.082 2.825 4.320 -2.355 0.000 0.215 207 A C 2.249 179.567 177.584 -0.444 0.000 1.186 207 A CA 0.967 52.755 52.037 -0.415 0.000 0.616 207 A CB -0.625 17.912 19.000 -0.771 0.000 0.823 207 A HN 0.285 nan 8.150 nan 0.000 0.442 208 L N -0.551 120.385 121.223 -0.477 0.000 2.179 208 L HA -0.149 2.778 4.340 -2.355 0.000 0.208 208 L C 2.817 179.507 176.870 -0.300 0.000 1.096 208 L CA 1.162 55.768 54.840 -0.391 0.000 0.779 208 L CB -0.315 41.587 42.059 -0.262 0.000 0.922 208 L HN 0.524 nan 8.230 nan 0.000 0.443 209 Q N 0.601 120.182 119.800 -0.366 0.000 2.096 209 Q HA -0.192 2.735 4.340 -2.355 0.000 0.204 209 Q C 2.024 178.010 176.000 -0.024 0.000 0.982 209 Q CA 2.138 57.824 55.803 -0.195 0.000 0.850 209 Q CB -0.345 28.015 28.738 -0.630 0.000 0.901 209 Q HN 0.484 nan 8.270 nan 0.000 0.422 210 G N 1.224 109.944 108.800 -0.133 0.000 2.421 210 G HA2 -0.217 2.330 3.960 -2.355 0.000 0.216 210 G HA3 -0.217 2.330 3.960 -2.355 0.000 0.216 210 G C 1.642 176.531 174.900 -0.019 0.000 1.171 210 G CA 0.982 46.049 45.100 -0.055 0.000 0.775 210 G HN 0.388 nan 8.290 nan 0.000 0.543 211 I N 0.547 121.053 120.570 -0.107 0.000 2.142 211 I HA -0.161 2.597 4.170 -2.355 0.000 0.240 211 I C 2.690 178.734 176.117 -0.122 0.000 1.078 211 I CA 0.928 62.162 61.300 -0.110 0.000 1.343 211 I CB -0.233 37.651 38.000 -0.193 0.000 1.046 211 I HN 0.134 nan 8.210 nan 0.000 0.405 212 I N -0.014 120.453 120.570 -0.173 0.000 2.208 212 I HA -0.369 2.388 4.170 -2.355 0.000 0.245 212 I C 2.667 178.658 176.117 -0.211 0.000 1.097 212 I CA 1.763 62.932 61.300 -0.219 0.000 1.363 212 I CB -0.600 37.012 38.000 -0.648 0.000 1.051 212 I HN 0.308 nan 8.210 nan 0.000 0.413 213 H N 0.072 119.043 119.070 -0.165 0.000 2.352 213 H HA -0.200 2.940 4.556 -2.360 0.000 0.299 213 H C 2.472 177.804 175.328 0.007 0.000 1.097 213 H CA 2.093 58.178 56.048 0.062 0.000 1.311 213 H CB -0.009 29.857 29.762 0.173 0.000 1.377 213 H HN 0.197 nan 8.280 nan 0.000 0.504 214 S N -0.706 115.005 115.700 0.019 0.000 2.368 214 S HA -0.101 2.956 4.470 -2.355 0.000 0.225 214 S C 2.200 176.734 174.600 -0.110 0.000 1.030 214 S CA 1.382 59.564 58.200 -0.030 0.000 0.999 214 S CB -0.369 62.841 63.200 0.016 0.000 0.844 214 S HN 0.500 nan 8.310 nan 0.000 0.459 215 I N 1.137 121.584 120.570 -0.205 0.000 2.252 215 I HA -0.147 2.610 4.170 -2.355 0.000 0.245 215 I C 2.221 178.175 176.117 -0.271 0.000 1.102 215 I CA 0.993 62.071 61.300 -0.370 0.000 1.385 215 I CB -0.333 37.054 38.000 -1.023 0.000 1.064 215 I HN 0.293 nan 8.210 nan 0.000 0.414 216 L N 0.418 121.537 121.223 -0.173 0.000 2.131 216 L HA -0.180 2.747 4.340 -2.355 0.000 0.210 216 L C 2.434 179.260 176.870 -0.074 0.000 1.092 216 L CA 1.090 55.912 54.840 -0.031 0.000 0.759 216 L CB -0.443 41.633 42.059 0.029 0.000 0.903 216 L HN 0.168 nan 8.230 nan 0.000 0.435 217 K N 0.161 120.469 120.400 -0.154 0.000 2.365 217 K HA -0.122 2.785 4.320 -2.355 0.000 0.199 217 K C 1.597 178.161 176.600 -0.059 0.000 1.045 217 K CA 0.806 57.019 56.287 -0.125 0.000 0.962 217 K CB 0.037 32.437 32.500 -0.166 0.000 0.759 217 K HN 0.209 nan 8.250 nan 0.000 0.469 218 K N 0.948 121.327 120.400 -0.034 0.000 2.437 218 K HA 0.111 3.018 4.320 -2.355 0.000 0.205 218 K C -0.363 176.255 176.600 0.031 0.000 1.026 218 K CA -0.069 56.212 56.287 -0.011 0.000 1.153 218 K CB 0.461 32.971 32.500 0.017 0.000 0.863 218 K HN -0.145 nan 8.250 nan 0.000 0.502 219 S N 0.666 116.388 115.700 0.037 0.000 2.565 219 S HA 0.097 3.154 4.470 -2.355 0.000 0.276 219 S C 0.299 174.911 174.600 0.020 0.000 1.326 219 S CA -0.829 57.406 58.200 0.059 0.000 1.045 219 S CB 0.616 63.850 63.200 0.057 0.000 0.918 219 S HN 0.275 nan 8.310 nan 0.000 0.505 220 c N 0.000 118.614 118.600 0.024 0.000 2.653 220 c HA 0.000 3.157 4.570 -2.355 0.000 0.325 220 c CA 0.000 56.334 56.329 0.008 0.000 1.963 220 c CB 0.000 42.521 42.510 0.018 0.000 2.134 220 c HN 0.000 nan 8.230 nan 0.000 0.568