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 2wks_1_F DATA FIRST_RESID 1 DATA SEQUENCE MKILVIQGPN LNMLGHRDPR LYGMVTLDQI HEIMQTFVKQ GNLDVELEFF DATA SEQUENCE QTNFEGEIID KIQESVGSDY EGIIINPGAF SHTSIAIADA IMLAGKPVIE DATA SEQUENCE VHLTNIQARE EFRKNSYTGA ACGGVIMGFG PLGYNMALMA MVNILAEMKA DATA SEQUENCE FQE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.312 176.300 0.020 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.610 32.600 0.017 0.000 1.302 2 K N 4.382 124.801 120.400 0.031 0.000 2.227 2 K HA 0.576 4.900 4.320 0.006 0.000 0.280 2 K C -0.800 175.918 176.600 0.198 0.000 1.041 2 K CA -0.583 55.763 56.287 0.098 0.000 0.905 2 K CB 1.354 33.867 32.500 0.022 0.000 1.068 2 K HN 0.474 nan 8.250 nan 0.000 0.470 3 I N 4.380 125.016 120.570 0.110 0.000 2.378 3 I HA 0.201 4.374 4.170 0.006 0.000 0.291 3 I C -0.344 175.716 176.117 -0.096 0.000 0.992 3 I CA -1.140 60.175 61.300 0.026 0.000 1.154 3 I CB 1.082 39.080 38.000 -0.003 0.000 1.315 3 I HN 0.426 nan 8.210 nan 0.000 0.448 4 L N 8.361 129.439 121.223 -0.241 0.000 2.265 4 L HA 0.440 4.784 4.340 0.006 0.000 0.288 4 L C -0.491 176.277 176.870 -0.169 0.000 1.058 4 L CA -0.092 54.518 54.840 -0.383 0.000 0.809 4 L CB 1.211 42.852 42.059 -0.698 0.000 1.179 4 L HN 0.297 nan 8.230 nan 0.000 0.429 5 V N 7.401 127.245 119.914 -0.116 0.000 2.328 5 V HA 0.415 4.538 4.120 0.006 0.000 0.278 5 V C 0.207 176.383 176.094 0.136 0.000 1.021 5 V CA -0.362 61.969 62.300 0.052 0.000 0.838 5 V CB 1.128 33.034 31.823 0.139 0.000 0.999 5 V HN 0.593 nan 8.190 nan 0.000 0.447 6 I N 5.216 125.881 120.570 0.158 0.000 2.339 6 I HA 0.429 4.602 4.170 0.006 0.000 0.290 6 I C -0.304 175.924 176.117 0.185 0.000 0.994 6 I CA -0.478 60.944 61.300 0.204 0.000 1.191 6 I CB 1.569 39.684 38.000 0.193 0.000 1.343 6 I HN 0.459 nan 8.210 nan 0.000 0.458 7 Q N 5.340 125.225 119.800 0.142 0.000 2.333 7 Q HA 0.431 4.775 4.340 0.006 0.000 0.265 7 Q C 0.170 176.184 176.000 0.024 0.000 0.989 7 Q CA -0.399 55.465 55.803 0.101 0.000 0.842 7 Q CB 2.403 31.196 28.738 0.092 0.000 1.262 7 Q HN 0.848 nan 8.270 nan 0.000 0.451 8 G N 3.176 111.992 108.800 0.026 0.000 2.508 8 G HA2 0.372 4.335 3.960 0.006 0.000 0.278 8 G HA3 0.372 4.335 3.960 0.006 0.000 0.278 8 G C -2.305 172.516 174.900 -0.132 0.000 1.389 8 G CA -0.968 44.120 45.100 -0.020 0.000 1.050 8 G HN 0.356 nan 8.290 nan 0.000 0.522 9 P HA 0.009 nan 4.420 nan 0.000 0.266 9 P C -0.112 177.041 177.300 -0.245 0.000 1.195 9 P CA 0.257 63.174 63.100 -0.305 0.000 0.768 9 P CB 0.724 32.074 31.700 -0.583 0.000 0.838 10 N N 0.086 118.672 118.700 -0.190 0.000 2.961 10 N HA -0.175 4.568 4.740 0.006 0.000 0.223 10 N C 1.128 176.521 175.510 -0.196 0.000 0.866 10 N CA 1.075 54.013 53.050 -0.186 0.000 1.030 10 N CB -1.767 36.590 38.487 -0.217 0.000 1.037 10 N HN 0.397 nan 8.380 nan 0.000 0.608 11 L N 1.858 122.976 121.223 -0.174 0.000 2.201 11 L HA -0.079 4.264 4.340 0.006 0.000 0.212 11 L C 2.140 178.911 176.870 -0.165 0.000 1.105 11 L CA 1.453 56.195 54.840 -0.163 0.000 0.775 11 L CB -0.397 41.603 42.059 -0.098 0.000 0.913 11 L HN 0.371 nan 8.230 nan 0.000 0.440 12 N N -0.237 118.382 118.700 -0.135 0.000 2.453 12 N HA -0.193 4.550 4.740 0.006 0.000 0.183 12 N C 1.405 176.857 175.510 -0.097 0.000 1.041 12 N CA 1.024 54.006 53.050 -0.114 0.000 0.900 12 N CB -0.111 38.336 38.487 -0.067 0.000 0.961 12 N HN 0.325 nan 8.380 nan 0.000 0.443 13 M N 0.678 120.213 119.600 -0.108 0.000 2.561 13 M HA 0.253 4.737 4.480 0.006 0.000 0.238 13 M C 0.573 176.793 176.300 -0.134 0.000 1.131 13 M CA -0.368 54.892 55.300 -0.067 0.000 1.046 13 M CB -0.589 31.968 32.600 -0.073 0.000 1.532 13 M HN 0.069 nan 8.290 nan 0.000 0.497 14 L N 0.550 121.647 121.223 -0.211 0.000 2.543 14 L HA 0.036 4.380 4.340 0.006 0.000 0.285 14 L C 1.623 178.338 176.870 -0.258 0.000 1.236 14 L CA 0.913 55.626 54.840 -0.211 0.000 0.871 14 L CB -0.014 41.922 42.059 -0.205 0.000 1.121 14 L HN 0.650 nan 8.230 nan 0.000 0.501 15 G N 1.268 109.986 108.800 -0.137 0.000 2.674 15 G HA2 -0.407 3.557 3.960 0.006 0.000 0.236 15 G HA3 -0.407 3.557 3.960 0.006 0.000 0.236 15 G C 0.962 175.833 174.900 -0.048 0.000 1.178 15 G CA 0.854 45.889 45.100 -0.109 0.000 0.721 15 G HN 0.876 nan 8.290 nan 0.000 0.515 16 H N 0.292 119.339 119.070 -0.038 0.000 2.390 16 H HA -0.044 4.516 4.556 0.006 0.000 0.298 16 H C 2.591 177.905 175.328 -0.024 0.000 1.106 16 H CA 1.346 57.373 56.048 -0.034 0.000 1.297 16 H CB 0.126 29.863 29.762 -0.041 0.000 1.375 16 H HN 0.289 nan 8.280 nan 0.000 0.509 17 R N 1.015 121.574 120.500 0.099 0.000 2.334 17 R HA 0.003 4.346 4.340 0.006 0.000 0.216 17 R C -0.183 176.139 176.300 0.037 0.000 0.905 17 R CA 0.689 56.821 56.100 0.052 0.000 1.064 17 R CB -0.571 29.750 30.300 0.035 0.000 1.046 17 R HN 0.568 nan 8.270 nan 0.000 0.508 18 D N -0.960 119.461 120.400 0.034 0.000 2.702 18 D HA -0.142 4.502 4.640 0.006 0.000 0.233 18 D C -1.905 174.418 176.300 0.038 0.000 1.164 18 D CA 0.373 54.390 54.000 0.029 0.000 0.638 18 D CB -1.629 39.185 40.800 0.023 0.000 1.041 18 D HN 0.197 nan 8.370 nan 0.000 0.422 19 P HA 0.142 nan 4.420 nan 0.000 0.261 19 P C 0.907 178.263 177.300 0.093 0.000 1.650 19 P CA 0.230 63.369 63.100 0.065 0.000 0.846 19 P CB 0.372 32.109 31.700 0.062 0.000 1.758 20 R N -0.496 120.042 120.500 0.063 0.000 1.200 20 R HA -0.301 4.043 4.340 0.006 0.000 0.019 20 R C 1.137 177.450 176.300 0.023 0.000 0.961 20 R CA 2.381 58.503 56.100 0.037 0.000 1.980 20 R CB -2.281 28.032 30.300 0.021 0.000 0.141 20 R HN 0.160 nan 8.270 nan 0.000 0.730 21 L N -0.872 120.363 121.223 0.021 0.000 2.046 21 L HA -0.021 4.322 4.340 0.006 0.000 0.208 21 L C 2.360 179.093 176.870 -0.230 0.000 1.077 21 L CA 2.259 57.014 54.840 -0.142 0.000 0.747 21 L CB -0.702 41.201 42.059 -0.259 0.000 0.896 21 L HN 0.375 nan 8.230 nan 0.000 0.432 22 Y N -0.610 119.685 120.300 -0.009 0.000 2.509 22 Y HA 0.490 5.043 4.550 0.005 0.000 0.270 22 Y C 1.618 177.513 175.900 -0.009 0.000 1.103 22 Y CA 0.253 58.351 58.100 -0.004 0.000 1.278 22 Y CB -0.057 38.401 38.460 -0.005 0.000 1.087 22 Y HN 0.223 nan 8.280 nan 0.000 0.542 23 G N -0.268 108.603 108.800 0.118 0.000 2.384 23 G HA2 -0.184 3.779 3.960 0.006 0.000 0.204 23 G HA3 -0.184 3.779 3.960 0.006 0.000 0.204 23 G C 0.279 175.199 174.900 0.033 0.000 1.237 23 G CA -0.119 45.014 45.100 0.055 0.000 1.060 23 G HN -0.024 nan 8.290 nan 0.000 0.514 24 M N -0.052 119.554 119.600 0.011 0.000 2.379 24 M HA 0.213 4.696 4.480 0.006 0.000 0.265 24 M C 0.756 177.036 176.300 -0.034 0.000 1.095 24 M CA 0.476 55.772 55.300 -0.006 0.000 1.075 24 M CB 0.977 33.577 32.600 -0.000 0.000 1.443 24 M HN 0.289 nan 8.290 nan 0.000 0.519 25 V N 1.890 121.778 119.914 -0.042 0.000 2.530 25 V HA 0.166 4.289 4.120 0.006 0.000 0.282 25 V C 0.861 176.868 176.094 -0.145 0.000 1.048 25 V CA -0.666 61.588 62.300 -0.077 0.000 0.997 25 V CB 0.589 32.377 31.823 -0.059 0.000 0.987 25 V HN 0.402 nan 8.190 nan 0.000 0.477 26 T N 1.934 116.368 114.554 -0.200 0.000 2.816 26 T HA 0.331 4.685 4.350 0.006 0.000 0.282 26 T C 0.933 175.431 174.700 -0.336 0.000 0.993 26 T CA -0.460 61.446 62.100 -0.323 0.000 0.994 26 T CB 1.025 69.661 68.868 -0.387 0.000 1.025 26 T HN 0.346 nan 8.240 nan 0.000 0.529 27 L N 0.650 121.636 121.223 -0.395 0.000 2.083 27 L HA 0.000 4.344 4.340 0.006 0.000 0.209 27 L C 2.103 178.566 176.870 -0.679 0.000 1.083 27 L CA 1.872 56.398 54.840 -0.523 0.000 0.752 27 L CB -1.015 40.785 42.059 -0.431 0.000 0.899 27 L HN 0.718 nan 8.230 nan 0.000 0.433 28 D N -0.887 119.268 120.400 -0.408 0.000 2.117 28 D HA -0.219 4.424 4.640 0.006 0.000 0.197 28 D C 2.161 178.294 176.300 -0.279 0.000 0.987 28 D CA 1.248 55.071 54.000 -0.296 0.000 0.829 28 D CB -0.100 40.619 40.800 -0.136 0.000 0.961 28 D HN 0.507 nan 8.370 nan 0.000 0.460 29 Q N 0.038 119.695 119.800 -0.238 0.000 2.124 29 Q HA -0.082 4.262 4.340 0.006 0.000 0.202 29 Q C 2.474 178.356 176.000 -0.198 0.000 0.977 29 Q CA 0.684 56.385 55.803 -0.170 0.000 0.850 29 Q CB 0.010 28.669 28.738 -0.131 0.000 0.901 29 Q HN 0.367 nan 8.270 nan 0.000 0.429 30 I N -0.153 120.225 120.570 -0.319 0.000 2.226 30 I HA -0.301 3.873 4.170 0.006 0.000 0.245 30 I C 1.872 177.819 176.117 -0.284 0.000 1.100 30 I CA 1.459 62.558 61.300 -0.335 0.000 1.374 30 I CB -0.387 37.304 38.000 -0.514 0.000 1.057 30 I HN 0.326 nan 8.210 nan 0.000 0.413 31 H N 0.152 118.957 119.070 -0.441 0.000 2.423 31 H HA -0.138 4.421 4.556 0.006 0.000 0.297 31 H C 2.124 177.263 175.328 -0.314 0.000 1.075 31 H CA 0.953 56.597 56.048 -0.673 0.000 1.342 31 H CB 0.107 29.032 29.762 -1.395 0.000 1.395 31 H HN 0.379 nan 8.280 nan 0.000 0.530 32 E N 0.843 120.989 120.200 -0.091 0.000 2.047 32 E HA -0.122 4.231 4.350 0.006 0.000 0.191 32 E C 2.114 178.744 176.600 0.050 0.000 0.987 32 E CA 0.776 57.175 56.400 -0.000 0.000 0.799 32 E CB 0.056 29.746 29.700 -0.016 0.000 0.752 32 E HN 0.427 nan 8.360 nan 0.000 0.449 33 I N 0.724 121.308 120.570 0.024 0.000 2.248 33 I HA -0.355 3.819 4.170 0.006 0.000 0.248 33 I C 2.362 178.563 176.117 0.139 0.000 1.107 33 I CA 1.197 62.537 61.300 0.068 0.000 1.373 33 I CB -0.282 37.737 38.000 0.031 0.000 1.055 33 I HN 0.252 nan 8.210 nan 0.000 0.418 34 M N -0.392 119.297 119.600 0.148 0.000 2.099 34 M HA -0.207 4.277 4.480 0.006 0.000 0.262 34 M C 2.424 178.894 176.300 0.284 0.000 1.067 34 M CA 1.613 57.055 55.300 0.236 0.000 1.124 34 M CB -0.485 32.303 32.600 0.312 0.000 1.353 34 M HN 0.227 nan 8.290 nan 0.000 0.410 35 Q N -0.279 119.681 119.800 0.266 0.000 2.030 35 Q HA -0.157 4.187 4.340 0.006 0.000 0.204 35 Q C 2.078 178.179 176.000 0.168 0.000 0.986 35 Q CA 2.078 58.011 55.803 0.218 0.000 0.843 35 Q CB -1.031 27.824 28.738 0.195 0.000 0.904 35 Q HN 0.504 nan 8.270 nan 0.000 0.420 36 T N 1.471 116.117 114.554 0.153 0.000 2.635 36 T HA -0.194 4.160 4.350 0.006 0.000 0.267 36 T C 1.494 176.278 174.700 0.139 0.000 1.040 36 T CA 1.573 63.746 62.100 0.122 0.000 1.156 36 T CB -0.520 68.415 68.868 0.112 0.000 0.863 36 T HN 0.278 nan 8.240 nan 0.000 0.430 37 F N 1.275 121.259 119.950 0.057 0.000 2.161 37 F HA -0.134 4.397 4.527 0.007 0.000 0.300 37 F C 2.220 178.048 175.800 0.047 0.000 1.089 37 F CA 0.807 58.837 58.000 0.050 0.000 1.282 37 F CB -0.348 38.688 39.000 0.059 0.000 1.010 37 F HN -0.074 nan 8.300 nan 0.000 0.485 38 V N 0.500 120.527 119.914 0.189 0.000 2.358 38 V HA -0.279 3.845 4.120 0.006 0.000 0.246 38 V C 2.365 178.454 176.094 -0.007 0.000 1.047 38 V CA 2.065 64.425 62.300 0.100 0.000 1.035 38 V CB -0.551 31.356 31.823 0.140 0.000 0.658 38 V HN 0.265 nan 8.190 nan 0.000 0.452 39 K N -0.382 120.022 120.400 0.006 0.000 1.984 39 K HA -0.131 4.193 4.320 0.006 0.000 0.209 39 K C 2.038 178.597 176.600 -0.067 0.000 1.046 39 K CA 1.056 57.333 56.287 -0.017 0.000 0.934 39 K CB -0.294 32.212 32.500 0.010 0.000 0.717 39 K HN 0.345 nan 8.250 nan 0.000 0.438 40 Q N -0.274 119.470 119.800 -0.093 0.000 2.576 40 Q HA -0.085 4.259 4.340 0.006 0.000 0.218 40 Q C 1.430 177.304 176.000 -0.211 0.000 0.983 40 Q CA 1.079 56.803 55.803 -0.132 0.000 0.920 40 Q CB -0.057 28.608 28.738 -0.122 0.000 0.973 40 Q HN 0.498 nan 8.270 nan 0.000 0.528 41 G N -0.569 108.083 108.800 -0.247 0.000 3.443 41 G HA2 -0.004 3.959 3.960 0.006 0.000 0.252 41 G HA3 -0.004 3.959 3.960 0.006 0.000 0.252 41 G C 0.352 175.171 174.900 -0.136 0.000 1.015 41 G CA -0.402 44.547 45.100 -0.252 0.000 0.891 41 G HN 0.188 nan 8.290 nan 0.000 0.510 42 N N -0.275 118.367 118.700 -0.097 0.000 2.708 42 N HA -0.132 4.612 4.740 0.006 0.000 0.251 42 N C 0.282 175.771 175.510 -0.034 0.000 1.123 42 N CA 0.530 53.549 53.050 -0.051 0.000 0.739 42 N CB -1.254 37.208 38.487 -0.041 0.000 1.113 42 N HN 0.366 nan 8.380 nan 0.000 0.561 43 L N 0.562 121.763 121.223 -0.037 0.000 2.461 43 L HA 0.063 4.407 4.340 0.006 0.000 0.272 43 L C 1.171 178.048 176.870 0.012 0.000 1.197 43 L CA 0.152 54.991 54.840 -0.003 0.000 0.836 43 L CB 0.262 42.337 42.059 0.025 0.000 1.105 43 L HN -0.017 nan 8.230 nan 0.000 0.477 44 D N 2.428 122.838 120.400 0.017 0.000 2.741 44 D HA 0.315 4.959 4.640 0.006 0.000 0.233 44 D C -1.113 175.199 176.300 0.019 0.000 1.160 44 D CA 0.028 54.036 54.000 0.014 0.000 1.003 44 D CB 0.183 40.989 40.800 0.009 0.000 1.064 44 D HN 0.122 nan 8.370 nan 0.000 0.503 45 V N 2.166 122.095 119.914 0.024 0.000 2.623 45 V HA 0.333 4.457 4.120 0.006 0.000 0.304 45 V C -0.401 175.701 176.094 0.015 0.000 1.054 45 V CA -0.958 61.358 62.300 0.027 0.000 0.882 45 V CB 2.027 33.880 31.823 0.049 0.000 1.002 45 V HN 0.196 nan 8.190 nan 0.000 0.424 46 E N 4.850 125.050 120.200 0.000 0.000 2.134 46 E HA 0.616 4.969 4.350 0.006 0.000 0.278 46 E C -1.012 175.553 176.600 -0.058 0.000 0.959 46 E CA -0.389 55.998 56.400 -0.021 0.000 0.783 46 E CB 1.761 31.448 29.700 -0.021 0.000 1.095 46 E HN 0.524 nan 8.360 nan 0.000 0.399 47 L N 2.477 123.609 121.223 -0.152 0.000 2.312 47 L HA 0.363 4.707 4.340 0.006 0.000 0.281 47 L C 0.382 176.965 176.870 -0.478 0.000 1.070 47 L CA -0.448 54.162 54.840 -0.383 0.000 0.805 47 L CB 0.910 42.573 42.059 -0.661 0.000 1.174 47 L HN 0.539 nan 8.230 nan 0.000 0.434 48 E N 2.613 122.569 120.200 -0.407 0.000 2.158 48 E HA 0.412 4.766 4.350 0.006 0.000 0.271 48 E C -1.598 174.733 176.600 -0.449 0.000 0.911 48 E CA -0.674 55.548 56.400 -0.297 0.000 0.767 48 E CB 1.351 31.059 29.700 0.014 0.000 1.120 48 E HN 0.256 nan 8.360 nan 0.000 0.405 49 F N 3.645 123.557 119.950 -0.063 0.000 2.422 49 F HA 0.499 5.029 4.527 0.005 0.000 0.333 49 F C -0.249 175.595 175.800 0.073 0.000 1.095 49 F CA -0.794 57.111 58.000 -0.160 0.000 1.038 49 F CB 1.027 39.734 39.000 -0.488 0.000 1.156 49 F HN 0.327 nan 8.300 nan 0.000 0.483 50 F N 3.461 123.470 119.950 0.098 0.000 2.588 50 F HA 0.400 4.930 4.527 0.005 0.000 0.318 50 F C -1.310 174.561 175.800 0.119 0.000 1.155 50 F CA -0.518 57.535 58.000 0.090 0.000 0.967 50 F CB 1.440 40.463 39.000 0.038 0.000 1.236 50 F HN 0.381 nan 8.300 nan 0.000 0.455 51 Q N 4.290 123.751 119.800 -0.565 0.000 2.353 51 Q HA 0.591 4.934 4.340 0.006 0.000 0.268 51 Q C -1.549 174.034 176.000 -0.695 0.000 1.045 51 Q CA -0.221 55.311 55.803 -0.453 0.000 0.811 51 Q CB 2.371 31.012 28.738 -0.162 0.000 1.305 51 Q HN 0.903 nan 8.270 nan 0.000 0.447 52 T N 1.967 116.281 114.554 -0.400 0.000 2.853 52 T HA 0.439 4.793 4.350 0.006 0.000 0.311 52 T C -0.511 174.208 174.700 0.033 0.000 1.307 52 T CA -0.428 61.574 62.100 -0.164 0.000 1.019 52 T CB 0.908 69.722 68.868 -0.090 0.000 1.264 52 T HN 0.579 nan 8.240 nan 0.000 0.497 53 N N 0.854 119.643 118.700 0.148 0.000 2.236 53 N HA 0.259 5.003 4.740 0.006 0.000 0.196 53 N C -0.879 174.704 175.510 0.122 0.000 1.114 53 N CA 0.098 53.170 53.050 0.038 0.000 0.859 53 N CB 0.187 38.610 38.487 -0.106 0.000 0.982 53 N HN 0.439 nan 8.380 nan 0.000 0.493 54 F N 1.122 121.199 119.950 0.212 0.000 2.404 54 F HA 0.252 4.782 4.527 0.006 0.000 0.354 54 F C 1.819 177.740 175.800 0.202 0.000 1.122 54 F CA -0.974 57.148 58.000 0.204 0.000 1.080 54 F CB 1.511 40.586 39.000 0.125 0.000 1.131 54 F HN -0.062 nan 8.300 nan 0.000 0.471 55 E N 2.690 122.958 120.200 0.114 0.000 2.070 55 E HA -0.209 4.144 4.350 0.006 0.000 0.197 55 E C 2.208 178.812 176.600 0.006 0.000 1.004 55 E CA 1.656 57.897 56.400 -0.265 0.000 0.805 55 E CB -0.104 29.186 29.700 -0.682 0.000 0.744 55 E HN 0.964 nan 8.360 nan 0.000 0.451 56 G N 0.214 109.070 108.800 0.093 0.000 2.432 56 G HA2 -0.269 3.695 3.960 0.006 0.000 0.219 56 G HA3 -0.269 3.695 3.960 0.006 0.000 0.219 56 G C 1.349 176.317 174.900 0.112 0.000 1.135 56 G CA 0.780 45.931 45.100 0.085 0.000 0.767 56 G HN 0.299 nan 8.290 nan 0.000 0.550 57 E N -0.151 120.170 120.200 0.200 0.000 2.072 57 E HA -0.011 4.342 4.350 0.006 0.000 0.191 57 E C 2.493 179.267 176.600 0.290 0.000 0.985 57 E CA 0.397 56.939 56.400 0.237 0.000 0.801 57 E CB -0.110 29.800 29.700 0.349 0.000 0.750 57 E HN 0.488 nan 8.360 nan 0.000 0.452 58 I N 0.799 121.548 120.570 0.298 0.000 2.163 58 I HA -0.318 3.855 4.170 0.006 0.000 0.243 58 I C 2.216 178.413 176.117 0.133 0.000 1.085 58 I CA 1.168 62.621 61.300 0.254 0.000 1.347 58 I CB -0.312 37.834 38.000 0.243 0.000 1.044 58 I HN 0.160 nan 8.210 nan 0.000 0.408 59 I N 0.458 121.078 120.570 0.083 0.000 2.179 59 I HA -0.291 3.882 4.170 0.006 0.000 0.242 59 I C 2.143 178.272 176.117 0.020 0.000 1.088 59 I CA 1.353 62.675 61.300 0.036 0.000 1.357 59 I CB -0.583 37.423 38.000 0.011 0.000 1.051 59 I HN 0.198 nan 8.210 nan 0.000 0.409 60 D N 1.042 121.454 120.400 0.019 0.000 2.126 60 D HA -0.228 4.416 4.640 0.006 0.000 0.190 60 D C 2.124 178.396 176.300 -0.048 0.000 1.001 60 D CA 1.467 55.458 54.000 -0.015 0.000 0.841 60 D CB -0.184 40.602 40.800 -0.023 0.000 0.949 60 D HN 0.064 nan 8.370 nan 0.000 0.446 61 K N 0.260 120.620 120.400 -0.067 0.000 2.025 61 K HA 0.027 4.350 4.320 0.006 0.000 0.207 61 K C 2.140 178.687 176.600 -0.088 0.000 1.049 61 K CA 0.509 56.705 56.287 -0.152 0.000 0.933 61 K CB -0.439 31.909 32.500 -0.253 0.000 0.714 61 K HN 0.162 nan 8.250 nan 0.000 0.438 62 I N 0.663 121.214 120.570 -0.032 0.000 2.208 62 I HA -0.379 3.794 4.170 0.006 0.000 0.245 62 I C 2.309 178.415 176.117 -0.018 0.000 1.097 62 I CA 1.465 62.752 61.300 -0.023 0.000 1.363 62 I CB -0.266 37.738 38.000 0.006 0.000 1.051 62 I HN 0.297 nan 8.210 nan 0.000 0.413 63 Q N 0.427 120.219 119.800 -0.014 0.000 2.079 63 Q HA -0.227 4.116 4.340 0.006 0.000 0.200 63 Q C 2.037 178.035 176.000 -0.004 0.000 0.974 63 Q CA 1.454 57.253 55.803 -0.007 0.000 0.840 63 Q CB -0.102 28.631 28.738 -0.009 0.000 0.898 63 Q HN 0.527 nan 8.270 nan 0.000 0.430 64 E N 0.261 120.451 120.200 -0.017 0.000 2.338 64 E HA -0.136 4.218 4.350 0.006 0.000 0.197 64 E C 1.954 178.589 176.600 0.058 0.000 1.007 64 E CA 1.008 57.408 56.400 0.000 0.000 0.849 64 E CB 0.022 29.703 29.700 -0.032 0.000 0.774 64 E HN 0.246 nan 8.360 nan 0.000 0.506 65 S N -0.152 115.581 115.700 0.055 0.000 2.481 65 S HA -0.065 4.409 4.470 0.006 0.000 0.231 65 S C 1.979 176.651 174.600 0.119 0.000 0.996 65 S CA 0.415 58.703 58.200 0.147 0.000 0.942 65 S CB -0.047 63.158 63.200 0.008 0.000 0.768 65 S HN 0.050 nan 8.310 nan 0.000 0.520 66 V N 2.228 122.177 119.914 0.058 0.000 2.223 66 V HA -0.017 4.107 4.120 0.006 0.000 0.244 66 V C 2.983 179.097 176.094 0.034 0.000 1.045 66 V CA 2.021 64.345 62.300 0.039 0.000 1.000 66 V CB -1.632 30.204 31.823 0.021 0.000 0.635 66 V HN 0.637 nan 8.190 nan 0.000 0.445 67 G N 0.151 108.965 108.800 0.023 0.000 2.470 67 G HA2 -0.167 3.797 3.960 0.006 0.000 0.220 67 G HA3 -0.167 3.797 3.960 0.006 0.000 0.220 67 G C 1.033 175.933 174.900 0.001 0.000 1.121 67 G CA 1.049 46.155 45.100 0.009 0.000 0.766 67 G HN 0.654 nan 8.290 nan 0.000 0.553 68 S N 0.492 116.201 115.700 0.014 0.000 2.671 68 S HA 0.282 4.755 4.470 0.006 0.000 0.272 68 S C 0.591 175.157 174.600 -0.058 0.000 1.174 68 S CA 0.186 58.362 58.200 -0.040 0.000 1.004 68 S CB 1.223 64.383 63.200 -0.067 0.000 1.077 68 S HN 0.211 nan 8.310 nan 0.000 0.553 69 D N -0.687 119.615 120.400 -0.163 0.000 2.690 69 D HA 0.088 4.731 4.640 0.006 0.000 0.236 69 D C -0.848 175.333 176.300 -0.198 0.000 1.218 69 D CA -0.238 53.670 54.000 -0.153 0.000 0.829 69 D CB -1.038 39.658 40.800 -0.173 0.000 1.009 69 D HN 0.568 nan 8.370 nan 0.000 0.482 70 Y N 0.975 121.259 120.300 -0.027 0.000 2.350 70 Y HA 0.136 4.690 4.550 0.007 0.000 0.340 70 Y C 1.642 177.531 175.900 -0.018 0.000 1.006 70 Y CA -0.643 57.440 58.100 -0.029 0.000 1.166 70 Y CB 1.505 39.945 38.460 -0.034 0.000 1.168 70 Y HN -0.084 nan 8.280 nan 0.000 0.502 71 E N 2.478 122.782 120.200 0.173 0.000 2.190 71 E HA 0.136 4.489 4.350 0.006 0.000 0.191 71 E C 0.716 177.360 176.600 0.074 0.000 0.978 71 E CA 0.388 56.843 56.400 0.092 0.000 0.839 71 E CB 0.563 30.302 29.700 0.065 0.000 0.787 71 E HN 0.833 nan 8.360 nan 0.000 0.473 72 G N 0.489 109.332 108.800 0.071 0.000 2.646 72 G HA2 0.563 4.527 3.960 0.006 0.000 0.291 72 G HA3 0.563 4.527 3.960 0.006 0.000 0.291 72 G C -1.453 173.442 174.900 -0.009 0.000 1.445 72 G CA -0.776 44.342 45.100 0.030 0.000 0.814 72 G HN -0.040 nan 8.290 nan 0.000 0.495 73 I N 0.491 121.050 120.570 -0.018 0.000 2.465 73 I HA 0.464 4.637 4.170 0.006 0.000 0.291 73 I C -0.599 175.514 176.117 -0.007 0.000 1.014 73 I CA -0.761 60.516 61.300 -0.038 0.000 1.093 73 I CB 2.302 40.278 38.000 -0.041 0.000 1.267 73 I HN 0.215 nan 8.210 nan 0.000 0.431 74 I N 6.899 127.475 120.570 0.010 0.000 2.378 74 I HA 0.497 4.671 4.170 0.006 0.000 0.291 74 I C -0.653 175.507 176.117 0.071 0.000 0.992 74 I CA -0.468 60.856 61.300 0.040 0.000 1.154 74 I CB 1.876 39.929 38.000 0.088 0.000 1.315 74 I HN 0.443 nan 8.210 nan 0.000 0.448 75 I N 6.652 127.243 120.570 0.035 0.000 2.569 75 I HA 0.402 4.575 4.170 0.006 0.000 0.290 75 I C -1.362 174.745 176.117 -0.017 0.000 1.088 75 I CA -0.462 60.868 61.300 0.051 0.000 1.047 75 I CB 1.820 39.847 38.000 0.044 0.000 1.237 75 I HN 0.497 nan 8.210 nan 0.000 0.421 76 N N 8.682 127.408 118.700 0.042 0.000 2.626 76 N HA 0.470 5.213 4.740 0.006 0.000 0.242 76 N C -2.421 173.101 175.510 0.022 0.000 1.005 76 N CA -2.355 50.667 53.050 -0.046 0.000 0.905 76 N CB 1.830 40.357 38.487 0.066 0.000 1.128 76 N HN 0.286 nan 8.380 nan 0.000 0.512 77 P HA 0.152 nan 4.420 nan 0.000 0.245 77 P C 0.761 178.078 177.300 0.028 0.000 1.212 77 P CA 0.395 63.552 63.100 0.096 0.000 0.774 77 P CB -0.002 31.783 31.700 0.141 0.000 0.999 78 G N 0.869 109.682 108.800 0.022 0.000 2.582 78 G HA2 -0.341 3.623 3.960 0.006 0.000 0.288 78 G HA3 -0.341 3.623 3.960 0.006 0.000 0.288 78 G C 1.261 176.108 174.900 -0.089 0.000 1.247 78 G CA 0.265 45.353 45.100 -0.020 0.000 0.972 78 G HN 0.313 nan 8.290 nan 0.000 0.557 79 A N -1.369 121.363 122.820 -0.148 0.000 2.131 79 A HA 0.226 4.550 4.320 0.006 0.000 0.220 79 A C 2.104 179.691 177.584 0.005 0.000 1.158 79 A CA 2.485 54.505 52.037 -0.029 0.000 0.665 79 A CB -0.460 18.529 19.000 -0.018 0.000 0.795 79 A HN 0.823 nan 8.150 nan 0.000 0.460 80 F N 0.627 120.571 119.950 -0.011 0.000 2.502 80 F HA -0.038 4.492 4.527 0.004 0.000 0.298 80 F C 2.480 178.266 175.800 -0.024 0.000 1.111 80 F CA 0.487 58.493 58.000 0.010 0.000 1.445 80 F CB -1.046 37.972 39.000 0.031 0.000 1.081 80 F HN 0.154 nan 8.300 nan 0.000 0.558 81 S N -0.729 114.964 115.700 -0.011 0.000 2.387 81 S HA -0.217 4.257 4.470 0.006 0.000 0.230 81 S C 1.665 176.242 174.600 -0.039 0.000 1.035 81 S CA 1.604 59.757 58.200 -0.078 0.000 1.014 81 S CB -0.507 62.566 63.200 -0.212 0.000 0.836 81 S HN 0.488 nan 8.310 nan 0.000 0.466 82 H N 0.446 119.651 119.070 0.226 0.000 2.544 82 H HA 0.152 4.712 4.556 0.007 0.000 0.269 82 H C 2.256 177.755 175.328 0.285 0.000 0.970 82 H CA 1.609 57.748 56.048 0.152 0.000 1.219 82 H CB -0.314 29.537 29.762 0.149 0.000 1.421 82 H HN 0.639 nan 8.280 nan 0.000 0.555 83 T N -3.265 111.554 114.554 0.441 0.000 2.964 83 T HA 0.091 4.444 4.350 0.006 0.000 0.249 83 T C 1.124 175.989 174.700 0.275 0.000 1.000 83 T CA -0.091 62.253 62.100 0.407 0.000 0.992 83 T CB -0.059 68.980 68.868 0.285 0.000 1.087 83 T HN 0.054 nan 8.240 nan 0.000 0.489 84 S N 1.182 117.021 115.700 0.232 0.000 2.642 84 S HA 0.414 4.887 4.470 0.006 0.000 0.309 84 S C 1.111 175.672 174.600 -0.065 0.000 1.125 84 S CA -0.718 57.495 58.200 0.021 0.000 1.055 84 S CB -0.866 62.319 63.200 -0.025 0.000 1.157 84 S HN 0.417 nan 8.310 nan 0.000 0.513 85 I N 3.906 124.313 120.570 -0.272 0.000 2.286 85 I HA -0.156 4.018 4.170 0.006 0.000 0.248 85 I C 2.715 178.746 176.117 -0.143 0.000 1.115 85 I CA 1.296 62.402 61.300 -0.323 0.000 1.392 85 I CB -0.496 37.264 38.000 -0.400 0.000 1.065 85 I HN 0.710 nan 8.210 nan 0.000 0.418 86 A N 1.293 124.040 122.820 -0.121 0.000 1.883 86 A HA -0.213 4.111 4.320 0.006 0.000 0.217 86 A C 2.313 179.867 177.584 -0.050 0.000 1.186 86 A CA 1.798 53.785 52.037 -0.082 0.000 0.624 86 A CB -0.925 18.020 19.000 -0.091 0.000 0.822 86 A HN 0.402 nan 8.150 nan 0.000 0.444 87 I N -0.345 120.201 120.570 -0.040 0.000 2.286 87 I HA -0.261 3.912 4.170 0.006 0.000 0.248 87 I C 2.947 179.080 176.117 0.025 0.000 1.115 87 I CA 0.905 62.209 61.300 0.006 0.000 1.392 87 I CB -0.337 37.688 38.000 0.041 0.000 1.065 87 I HN 0.368 nan 8.210 nan 0.000 0.418 88 A N 0.655 123.492 122.820 0.028 0.000 1.883 88 A HA -0.260 4.064 4.320 0.006 0.000 0.217 88 A C 1.966 179.564 177.584 0.023 0.000 1.186 88 A CA 2.205 54.271 52.037 0.048 0.000 0.624 88 A CB -0.618 18.423 19.000 0.068 0.000 0.822 88 A HN 0.330 nan 8.150 nan 0.000 0.444 89 D N -0.014 120.384 120.400 -0.004 0.000 2.097 89 D HA -0.060 4.583 4.640 0.006 0.000 0.195 89 D C 2.282 178.584 176.300 0.003 0.000 0.989 89 D CA 1.598 55.595 54.000 -0.005 0.000 0.827 89 D CB -0.540 40.248 40.800 -0.021 0.000 0.966 89 D HN 0.410 nan 8.370 nan 0.000 0.456 90 A N 0.699 123.520 122.820 0.002 0.000 1.917 90 A HA -0.190 4.133 4.320 0.006 0.000 0.219 90 A C 2.393 179.986 177.584 0.014 0.000 1.182 90 A CA 1.167 53.208 52.037 0.007 0.000 0.633 90 A CB -0.826 18.179 19.000 0.008 0.000 0.819 90 A HN 0.237 nan 8.150 nan 0.000 0.448 91 I N -1.319 119.264 120.570 0.023 0.000 2.226 91 I HA -0.280 3.893 4.170 0.006 0.000 0.245 91 I C 2.701 178.832 176.117 0.023 0.000 1.100 91 I CA 1.589 62.905 61.300 0.026 0.000 1.374 91 I CB -0.228 37.795 38.000 0.037 0.000 1.057 91 I HN 0.339 nan 8.210 nan 0.000 0.413 92 M N 0.217 119.830 119.600 0.023 0.000 2.279 92 M HA -0.155 4.328 4.480 0.006 0.000 0.264 92 M C 1.665 177.975 176.300 0.016 0.000 1.062 92 M CA 1.517 56.829 55.300 0.021 0.000 1.099 92 M CB -0.019 32.593 32.600 0.020 0.000 1.394 92 M HN 0.277 nan 8.290 nan 0.000 0.426 93 L N -3.225 118.006 121.223 0.013 0.000 2.607 93 L HA 0.456 4.800 4.340 0.006 0.000 0.228 93 L C 1.841 178.719 176.870 0.013 0.000 1.123 93 L CA 0.410 55.257 54.840 0.011 0.000 0.890 93 L CB -1.278 40.785 42.059 0.007 0.000 1.103 93 L HN -0.028 nan 8.230 nan 0.000 0.468 94 A N 0.865 123.694 122.820 0.015 0.000 2.121 94 A HA 0.282 4.606 4.320 0.006 0.000 0.218 94 A C 1.949 179.545 177.584 0.020 0.000 1.154 94 A CA 0.631 52.678 52.037 0.016 0.000 0.679 94 A CB -1.255 17.753 19.000 0.014 0.000 0.795 94 A HN 0.830 nan 8.150 nan 0.000 0.458 95 G N 0.073 108.885 108.800 0.020 0.000 2.422 95 G HA2 -0.297 3.666 3.960 0.006 0.000 0.301 95 G HA3 -0.297 3.666 3.960 0.006 0.000 0.301 95 G C 0.052 174.968 174.900 0.026 0.000 0.981 95 G CA 1.192 46.305 45.100 0.022 0.000 0.994 95 G HN 1.244 nan 8.290 nan 0.000 0.514 96 K N -2.152 118.264 120.400 0.026 0.000 2.625 96 K HA 0.571 4.895 4.320 0.006 0.000 0.284 96 K C -3.458 173.156 176.600 0.024 0.000 0.984 96 K CA -2.148 54.156 56.287 0.029 0.000 0.865 96 K CB 0.908 33.430 32.500 0.036 0.000 1.468 96 K HN -0.097 nan 8.250 nan 0.000 0.407 97 P HA 0.099 nan 4.420 nan 0.000 0.267 97 P C -1.016 176.293 177.300 0.014 0.000 1.209 97 P CA -0.388 62.723 63.100 0.019 0.000 0.763 97 P CB 0.680 32.391 31.700 0.020 0.000 0.816 98 V N 5.345 125.266 119.914 0.012 0.000 2.487 98 V HA 0.431 4.554 4.120 0.006 0.000 0.298 98 V C 0.198 176.295 176.094 0.004 0.000 1.028 98 V CA -0.499 61.806 62.300 0.008 0.000 0.860 98 V CB 1.708 33.538 31.823 0.013 0.000 0.991 98 V HN 0.377 nan 8.190 nan 0.000 0.427 99 I N 3.483 124.050 120.570 -0.005 0.000 2.406 99 I HA 0.461 4.634 4.170 0.006 0.000 0.290 99 I C 0.012 176.102 176.117 -0.045 0.000 0.999 99 I CA -0.389 60.900 61.300 -0.020 0.000 1.124 99 I CB 1.951 39.936 38.000 -0.026 0.000 1.289 99 I HN 0.685 nan 8.210 nan 0.000 0.441 100 E N 5.865 126.031 120.200 -0.057 0.000 2.197 100 E HA 0.544 4.897 4.350 0.006 0.000 0.281 100 E C -1.536 174.931 176.600 -0.221 0.000 0.995 100 E CA -0.563 55.762 56.400 -0.125 0.000 0.808 100 E CB 1.621 31.277 29.700 -0.072 0.000 1.093 100 E HN 0.352 nan 8.360 nan 0.000 0.394 101 V N 5.071 124.754 119.914 -0.384 0.000 2.628 101 V HA 0.358 4.482 4.120 0.006 0.000 0.306 101 V C -0.657 175.051 176.094 -0.643 0.000 1.045 101 V CA -0.776 61.242 62.300 -0.469 0.000 0.905 101 V CB 1.818 33.198 31.823 -0.738 0.000 0.997 101 V HN 0.713 nan 8.190 nan 0.000 0.436 102 H N 4.524 123.532 119.070 -0.104 0.000 2.667 102 H HA 0.430 4.990 4.556 0.007 0.000 0.353 102 H C 0.485 175.808 175.328 -0.007 0.000 1.072 102 H CA -0.568 55.465 56.048 -0.025 0.000 1.214 102 H CB 2.372 32.141 29.762 0.013 0.000 1.600 102 H HN 0.447 nan 8.280 nan 0.000 0.527 103 L N 1.422 122.749 121.223 0.173 0.000 1.989 103 L HA -0.135 4.208 4.340 0.006 0.000 0.211 103 L C 1.462 178.370 176.870 0.063 0.000 1.071 103 L CA 1.676 56.609 54.840 0.154 0.000 0.749 103 L CB -0.274 41.925 42.059 0.234 0.000 0.890 103 L HN 0.592 nan 8.230 nan 0.000 0.431 104 T N -3.023 111.546 114.554 0.025 0.000 2.902 104 T HA 0.149 4.503 4.350 0.006 0.000 0.280 104 T C 0.197 174.839 174.700 -0.097 0.000 0.992 104 T CA -0.822 61.214 62.100 -0.107 0.000 1.015 104 T CB 1.155 69.879 68.868 -0.241 0.000 1.044 104 T HN -0.016 nan 8.240 nan 0.000 0.520 105 N N 1.592 120.199 118.700 -0.156 0.000 2.466 105 N HA 0.057 4.801 4.740 0.006 0.000 0.263 105 N C 1.311 176.721 175.510 -0.165 0.000 1.178 105 N CA -0.856 52.096 53.050 -0.163 0.000 0.983 105 N CB -0.482 37.892 38.487 -0.189 0.000 1.331 105 N HN 0.755 nan 8.380 nan 0.000 0.500 106 I N -0.078 120.385 120.570 -0.177 0.000 2.916 106 I HA -0.157 4.017 4.170 0.006 0.000 0.267 106 I C 1.299 177.301 176.117 -0.192 0.000 1.263 106 I CA 0.699 61.876 61.300 -0.206 0.000 1.471 106 I CB 0.011 37.855 38.000 -0.261 0.000 1.089 106 I HN 0.288 nan 8.210 nan 0.000 0.468 107 Q N 2.097 121.803 119.800 -0.157 0.000 2.167 107 Q HA -0.027 4.316 4.340 0.006 0.000 0.202 107 Q C 2.010 177.921 176.000 -0.148 0.000 0.970 107 Q CA 1.657 57.377 55.803 -0.138 0.000 0.855 107 Q CB -0.073 28.599 28.738 -0.109 0.000 0.911 107 Q HN 0.751 nan 8.270 nan 0.000 0.438 108 A N 0.626 123.352 122.820 -0.156 0.000 2.507 108 A HA 0.195 4.519 4.320 0.006 0.000 0.270 108 A C 0.558 178.040 177.584 -0.170 0.000 1.318 108 A CA -0.217 51.731 52.037 -0.149 0.000 0.924 108 A CB 0.155 19.072 19.000 -0.138 0.000 1.061 108 A HN 0.051 nan 8.150 nan 0.000 0.516 109 R N -0.366 120.009 120.500 -0.209 0.000 3.173 109 R HA 0.458 4.802 4.340 0.006 0.000 0.225 109 R C -0.633 175.481 176.300 -0.311 0.000 1.587 109 R CA -1.019 54.932 56.100 -0.248 0.000 1.033 109 R CB 0.197 30.338 30.300 -0.265 0.000 1.804 109 R HN 0.281 nan 8.270 nan 0.000 0.526 110 E N 1.278 121.216 120.200 -0.436 0.000 2.492 110 E HA -0.160 4.193 4.350 0.006 0.000 0.266 110 E C 0.606 176.864 176.600 -0.570 0.000 1.047 110 E CA 0.266 56.317 56.400 -0.582 0.000 0.968 110 E CB 0.373 29.424 29.700 -1.081 0.000 0.960 110 E HN 0.437 nan 8.360 nan 0.000 0.452 111 E N 1.562 121.532 120.200 -0.383 0.000 2.097 111 E HA -0.225 4.128 4.350 0.006 0.000 0.196 111 E C 1.358 177.816 176.600 -0.237 0.000 1.000 111 E CA 1.641 57.901 56.400 -0.233 0.000 0.804 111 E CB -0.234 29.407 29.700 -0.099 0.000 0.740 111 E HN 0.653 nan 8.360 nan 0.000 0.454 112 F N -0.829 119.042 119.950 -0.133 0.000 2.641 112 F HA 0.131 4.657 4.527 -0.000 0.000 0.298 112 F C 1.609 177.212 175.800 -0.328 0.000 1.146 112 F CA 0.605 58.514 58.000 -0.151 0.000 1.464 112 F CB -0.293 38.655 39.000 -0.086 0.000 1.101 112 F HN -0.107 nan 8.300 nan 0.000 0.585 113 R N 0.318 120.454 120.500 -0.607 0.000 2.365 113 R HA 0.163 4.507 4.340 0.006 0.000 0.223 113 R C 1.736 177.709 176.300 -0.546 0.000 0.899 113 R CA -0.016 55.514 56.100 -0.951 0.000 1.059 113 R CB 0.048 29.902 30.300 -0.744 0.000 1.086 113 R HN 0.295 nan 8.270 nan 0.000 0.522 114 K N 0.831 121.038 120.400 -0.321 0.000 2.062 114 K HA -0.072 4.252 4.320 0.006 0.000 0.205 114 K C 0.740 177.275 176.600 -0.107 0.000 1.051 114 K CA 0.636 56.810 56.287 -0.188 0.000 0.941 114 K CB -0.197 32.207 32.500 -0.160 0.000 0.719 114 K HN -0.018 nan 8.250 nan 0.000 0.440 115 N N 1.160 119.800 118.700 -0.100 0.000 2.454 115 N HA -0.065 4.678 4.740 0.006 0.000 0.260 115 N C -1.299 174.218 175.510 0.011 0.000 1.218 115 N CA 0.315 53.304 53.050 -0.103 0.000 0.904 115 N CB 0.794 39.165 38.487 -0.195 0.000 1.065 115 N HN -0.126 nan 8.380 nan 0.000 0.462 116 S N 3.368 119.043 115.700 -0.040 0.000 2.745 116 S HA 0.282 4.756 4.470 0.006 0.000 0.283 116 S C 0.177 174.781 174.600 0.005 0.000 1.170 116 S CA -0.644 57.575 58.200 0.031 0.000 1.119 116 S CB -0.135 63.126 63.200 0.101 0.000 1.035 116 S HN 0.550 nan 8.310 nan 0.000 0.483 117 Y N 2.863 123.222 120.300 0.099 0.000 2.097 117 Y HA -0.177 4.376 4.550 0.004 0.000 0.282 117 Y C 3.075 179.014 175.900 0.064 0.000 1.152 117 Y CA 2.221 60.365 58.100 0.073 0.000 1.136 117 Y CB -1.077 37.424 38.460 0.068 0.000 0.975 117 Y HN 0.793 nan 8.280 nan 0.000 0.498 118 T N -3.119 111.585 114.554 0.249 0.000 2.720 118 T HA -0.152 4.201 4.350 0.006 0.000 0.268 118 T C 2.332 177.105 174.700 0.122 0.000 1.037 118 T CA 1.357 63.553 62.100 0.159 0.000 1.144 118 T CB -1.203 67.749 68.868 0.140 0.000 0.864 118 T HN 0.369 nan 8.240 nan 0.000 0.444 119 G N 1.050 109.926 108.800 0.127 0.000 2.422 119 G HA2 0.131 4.094 3.960 0.006 0.000 0.218 119 G HA3 0.131 4.094 3.960 0.006 0.000 0.218 119 G C 1.854 176.804 174.900 0.083 0.000 1.140 119 G CA 0.666 45.830 45.100 0.107 0.000 0.775 119 G HN 0.763 nan 8.290 nan 0.000 0.545 120 A N 0.800 123.673 122.820 0.088 0.000 2.014 120 A HA 0.430 4.754 4.320 0.006 0.000 0.218 120 A C 2.610 180.236 177.584 0.071 0.000 1.163 120 A CA 1.807 53.888 52.037 0.075 0.000 0.652 120 A CB -0.353 18.698 19.000 0.085 0.000 0.808 120 A HN 0.645 nan 8.150 nan 0.000 0.449 121 A N -1.439 121.429 122.820 0.080 0.000 2.123 121 A HA 0.210 4.534 4.320 0.006 0.000 0.214 121 A C 1.104 178.716 177.584 0.048 0.000 1.152 121 A CA 0.483 52.558 52.037 0.063 0.000 0.728 121 A CB -0.679 18.361 19.000 0.066 0.000 0.814 121 A HN 0.492 nan 8.150 nan 0.000 0.464 122 C N -1.339 117.990 119.300 0.048 0.000 2.500 122 C HA 0.494 4.957 4.460 0.006 0.000 0.367 122 C C 2.329 177.336 174.990 0.028 0.000 1.283 122 C CA -0.043 58.995 59.018 0.034 0.000 2.456 122 C CB 0.650 28.408 27.740 0.030 0.000 2.457 122 C HN 0.587 nan 8.230 nan 0.000 0.632 123 G N 0.391 109.202 108.800 0.020 0.000 2.408 123 G HA2 0.383 4.346 3.960 0.006 0.000 0.217 123 G HA3 0.383 4.346 3.960 0.006 0.000 0.217 123 G C 0.575 175.484 174.900 0.015 0.000 1.150 123 G CA 1.079 46.188 45.100 0.016 0.000 0.776 123 G HN 1.121 nan 8.290 nan 0.000 0.542 124 G N -2.117 106.691 108.800 0.014 0.000 2.677 124 G HA2 0.517 4.481 3.960 0.006 0.000 0.291 124 G HA3 0.517 4.481 3.960 0.006 0.000 0.291 124 G C -2.095 172.815 174.900 0.017 0.000 1.435 124 G CA -0.343 44.766 45.100 0.015 0.000 0.826 124 G HN 0.465 nan 8.290 nan 0.000 0.491 125 V N 0.355 120.287 119.914 0.030 0.000 2.760 125 V HA 0.617 4.741 4.120 0.006 0.000 0.309 125 V C -0.679 175.453 176.094 0.062 0.000 1.077 125 V CA -0.595 61.733 62.300 0.047 0.000 0.910 125 V CB 1.881 33.757 31.823 0.088 0.000 1.008 125 V HN 0.692 nan 8.190 nan 0.000 0.424 126 I N 5.423 126.028 120.570 0.058 0.000 2.447 126 I HA 0.652 4.825 4.170 0.006 0.000 0.287 126 I C -0.394 175.824 176.117 0.168 0.000 1.023 126 I CA -0.380 60.990 61.300 0.116 0.000 1.083 126 I CB 1.729 39.741 38.000 0.020 0.000 1.245 126 I HN 0.730 nan 8.210 nan 0.000 0.434 127 M N 3.899 123.630 119.600 0.218 0.000 2.446 127 M HA 0.794 5.278 4.480 0.006 0.000 0.294 127 M C 0.193 176.436 176.300 -0.096 0.000 1.158 127 M CA -0.399 54.978 55.300 0.128 0.000 0.899 127 M CB 2.326 34.985 32.600 0.098 0.000 1.687 127 M HN 0.691 nan 8.290 nan 0.000 0.455 128 G N 1.817 110.551 108.800 -0.110 0.000 2.130 128 G HA2 -0.207 3.756 3.960 0.006 0.000 0.216 128 G HA3 -0.207 3.756 3.960 0.006 0.000 0.216 128 G C -0.464 174.196 174.900 -0.399 0.000 0.999 128 G CA 0.232 45.158 45.100 -0.291 0.000 0.686 128 G HN 0.766 nan 8.290 nan 0.000 0.515 129 F N 1.180 121.121 119.950 -0.014 0.000 2.668 129 F HA 0.466 4.997 4.527 0.006 0.000 0.301 129 F C 1.823 177.627 175.800 0.006 0.000 1.106 129 F CA 0.546 58.539 58.000 -0.011 0.000 1.289 129 F CB 0.628 39.615 39.000 -0.022 0.000 1.006 129 F HN 0.708 nan 8.300 nan 0.000 0.535 130 G N 1.703 110.589 108.800 0.143 0.000 2.601 130 G HA2 -0.305 3.658 3.960 0.006 0.000 0.261 130 G HA3 -0.305 3.658 3.960 0.006 0.000 0.261 130 G C -1.748 173.267 174.900 0.192 0.000 1.289 130 G CA -0.278 44.903 45.100 0.135 0.000 0.920 130 G HN 0.171 nan 8.290 nan 0.000 0.571 131 P HA -0.032 nan 4.420 nan 0.000 0.219 131 P C 2.204 179.641 177.300 0.229 0.000 1.146 131 P CA 1.303 64.545 63.100 0.236 0.000 0.808 131 P CB -0.039 31.716 31.700 0.091 0.000 0.779 132 L N -0.020 121.284 121.223 0.135 0.000 2.129 132 L HA -0.100 4.244 4.340 0.006 0.000 0.212 132 L C 2.195 179.060 176.870 -0.008 0.000 1.087 132 L CA 2.315 57.186 54.840 0.053 0.000 0.757 132 L CB -1.653 40.437 42.059 0.051 0.000 0.896 132 L HN -0.027 nan 8.230 nan 0.000 0.434 133 G N -1.432 107.400 108.800 0.054 0.000 2.469 133 G HA2 -0.353 3.610 3.960 0.006 0.000 0.220 133 G HA3 -0.353 3.610 3.960 0.006 0.000 0.220 133 G C 1.357 176.164 174.900 -0.155 0.000 1.136 133 G CA 1.263 46.327 45.100 -0.060 0.000 0.759 133 G HN 0.543 nan 8.290 nan 0.000 0.562 134 Y N 1.050 121.321 120.300 -0.049 0.000 2.242 134 Y HA -0.075 4.479 4.550 0.006 0.000 0.291 134 Y C 2.823 178.631 175.900 -0.155 0.000 1.137 134 Y CA 1.296 59.364 58.100 -0.054 0.000 1.181 134 Y CB -0.096 38.370 38.460 0.010 0.000 0.989 134 Y HN 0.126 nan 8.280 nan 0.000 0.527 135 N N -0.251 118.371 118.700 -0.129 0.000 2.216 135 N HA -0.124 4.620 4.740 0.006 0.000 0.183 135 N C 1.701 176.869 175.510 -0.570 0.000 1.017 135 N CA 1.346 54.060 53.050 -0.559 0.000 0.861 135 N CB -0.397 37.603 38.487 -0.811 0.000 0.986 135 N HN 0.400 nan 8.380 nan 0.000 0.428 136 M N 0.443 119.829 119.600 -0.356 0.000 2.159 136 M HA -0.080 4.403 4.480 0.006 0.000 0.263 136 M C 2.181 178.366 176.300 -0.191 0.000 1.063 136 M CA 1.484 56.614 55.300 -0.283 0.000 1.110 136 M CB -0.247 32.157 32.600 -0.327 0.000 1.374 136 M HN 0.128 nan 8.290 nan 0.000 0.411 137 A N 0.488 123.213 122.820 -0.159 0.000 1.898 137 A HA -0.098 4.225 4.320 0.006 0.000 0.216 137 A C 2.147 179.701 177.584 -0.050 0.000 1.181 137 A CA 1.282 53.264 52.037 -0.092 0.000 0.620 137 A CB -0.878 18.075 19.000 -0.079 0.000 0.819 137 A HN 0.426 nan 8.150 nan 0.000 0.442 138 L N -0.973 120.214 121.223 -0.060 0.000 1.989 138 L HA -0.263 4.081 4.340 0.006 0.000 0.211 138 L C 2.872 179.774 176.870 0.054 0.000 1.071 138 L CA 2.081 56.925 54.840 0.007 0.000 0.749 138 L CB -0.443 41.624 42.059 0.015 0.000 0.890 138 L HN 0.655 nan 8.230 nan 0.000 0.431 139 M N -0.275 119.331 119.600 0.011 0.000 2.073 139 M HA -0.280 4.203 4.480 0.006 0.000 0.258 139 M C 2.300 178.633 176.300 0.055 0.000 1.070 139 M CA 2.442 57.809 55.300 0.113 0.000 1.103 139 M CB -0.236 32.419 32.600 0.093 0.000 1.321 139 M HN 0.239 nan 8.290 nan 0.000 0.405 140 A N 0.213 123.035 122.820 0.004 0.000 1.933 140 A HA -0.203 4.120 4.320 0.006 0.000 0.218 140 A C 2.094 179.688 177.584 0.016 0.000 1.175 140 A CA 1.959 53.997 52.037 0.002 0.000 0.628 140 A CB -0.761 18.227 19.000 -0.021 0.000 0.814 140 A HN 0.708 nan 8.150 nan 0.000 0.444 141 M N -0.102 119.510 119.600 0.020 0.000 2.086 141 M HA -0.092 4.391 4.480 0.006 0.000 0.261 141 M C 1.928 178.253 176.300 0.041 0.000 1.067 141 M CA 1.876 57.193 55.300 0.029 0.000 1.116 141 M CB -0.767 31.852 32.600 0.031 0.000 1.348 141 M HN 0.101 nan 8.290 nan 0.000 0.407 142 V N 1.044 120.992 119.914 0.057 0.000 2.332 142 V HA -0.310 3.813 4.120 0.006 0.000 0.248 142 V C 2.330 178.453 176.094 0.047 0.000 1.055 142 V CA 2.115 64.451 62.300 0.060 0.000 1.038 142 V CB -1.015 30.859 31.823 0.085 0.000 0.651 142 V HN 0.562 nan 8.190 nan 0.000 0.450 143 N N -0.348 118.378 118.700 0.044 0.000 2.270 143 N HA -0.023 4.720 4.740 0.006 0.000 0.181 143 N C 1.819 177.346 175.510 0.028 0.000 1.016 143 N CA 1.373 54.443 53.050 0.034 0.000 0.870 143 N CB -0.020 38.484 38.487 0.028 0.000 0.979 143 N HN 0.428 nan 8.380 nan 0.000 0.431 144 I N 1.192 121.778 120.570 0.026 0.000 2.252 144 I HA -0.218 3.956 4.170 0.006 0.000 0.245 144 I C 2.176 178.311 176.117 0.030 0.000 1.102 144 I CA 0.770 62.083 61.300 0.022 0.000 1.385 144 I CB -0.080 37.930 38.000 0.017 0.000 1.064 144 I HN 0.059 nan 8.210 nan 0.000 0.414 145 L N 0.300 121.543 121.223 0.034 0.000 2.027 145 L HA -0.165 4.178 4.340 0.006 0.000 0.206 145 L C 2.905 179.800 176.870 0.041 0.000 1.074 145 L CA 1.256 56.119 54.840 0.038 0.000 0.745 145 L CB -0.857 41.225 42.059 0.038 0.000 0.898 145 L HN 0.219 nan 8.230 nan 0.000 0.433 146 A N 0.009 122.852 122.820 0.039 0.000 1.927 146 A HA -0.322 4.002 4.320 0.006 0.000 0.220 146 A C 2.228 179.841 177.584 0.048 0.000 1.185 146 A CA 2.406 54.467 52.037 0.039 0.000 0.639 146 A CB -0.606 18.415 19.000 0.035 0.000 0.820 146 A HN 0.502 nan 8.150 nan 0.000 0.451 147 E N -1.379 118.848 120.200 0.045 0.000 2.216 147 E HA -0.004 4.349 4.350 0.006 0.000 0.192 147 E C 2.020 178.668 176.600 0.081 0.000 0.988 147 E CA 0.549 56.980 56.400 0.052 0.000 0.834 147 E CB -0.117 29.599 29.700 0.026 0.000 0.772 147 E HN 0.672 nan 8.360 nan 0.000 0.479 148 M N 0.080 119.724 119.600 0.074 0.000 2.175 148 M HA -0.128 4.355 4.480 0.006 0.000 0.264 148 M C 1.831 178.204 176.300 0.123 0.000 1.063 148 M CA 1.474 56.833 55.300 0.099 0.000 1.119 148 M CB 0.130 32.772 32.600 0.070 0.000 1.377 148 M HN -0.057 nan 8.290 nan 0.000 0.415 149 K N -0.327 120.124 120.400 0.085 0.000 2.262 149 K HA 0.119 4.442 4.320 0.006 0.000 0.200 149 K C 2.010 178.650 176.600 0.066 0.000 1.049 149 K CA 0.803 57.128 56.287 0.064 0.000 0.979 149 K CB -0.065 32.459 32.500 0.041 0.000 0.773 149 K HN 0.209 nan 8.250 nan 0.000 0.474 150 A N 1.579 124.451 122.820 0.087 0.000 1.865 150 A HA -0.198 4.125 4.320 0.006 0.000 0.217 150 A C 1.994 179.651 177.584 0.120 0.000 1.191 150 A CA 1.298 53.389 52.037 0.089 0.000 0.623 150 A CB -0.865 18.191 19.000 0.093 0.000 0.826 150 A HN 0.353 nan 8.150 nan 0.000 0.444 151 F N 0.557 120.511 119.950 0.005 0.000 2.126 151 F HA -0.273 4.258 4.527 0.006 0.000 0.299 151 F C 2.638 178.441 175.800 0.004 0.000 1.096 151 F CA 2.134 60.137 58.000 0.005 0.000 1.255 151 F CB -0.126 38.877 39.000 0.006 0.000 0.997 151 F HN 0.430 nan 8.300 nan 0.000 0.479 152 Q N 1.210 120.967 119.800 -0.071 0.000 2.012 152 Q HA -0.265 4.079 4.340 0.006 0.000 0.211 152 Q C 0.510 176.398 176.000 -0.187 0.000 1.009 152 Q CA 2.023 57.741 55.803 -0.142 0.000 0.866 152 Q CB -0.629 28.088 28.738 -0.035 0.000 0.945 152 Q HN 0.562 nan 8.270 nan 0.000 0.414 153 E N 0.000 120.137 120.200 -0.105 0.000 2.725 153 E HA 0.000 4.354 4.350 0.006 0.000 0.291 153 E CA 0.000 56.349 56.400 -0.085 0.000 0.976 153 E CB 0.000 29.677 29.700 -0.038 0.000 0.812 153 E HN 0.000 nan 8.360 nan 0.000 0.440