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 2a5g_1_B DATA FIRST_RESID 1 DATA SEQUENCE NDDKLYRADS RPPDEIKQSG GLMPRGQSEY FDRGTQMNIN LYDHARGTQX DATA SEQUENCE XFVRHDDGYV STSISLRSAH LVGQTILSGH STYYIYVIAT APNMFNVNDV DATA SEQUENCE LGAYSPHPDD QDVSALGGIP YSQIYGWYRV HFGVLDEQLH RNRGYRDRYY DATA SEQUENCE SNLDIAPAAD GYGLAGFPPE HRAWREEPWI HHAPPGS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.530 175.510 0.033 0.000 1.280 1 N CA 0.000 53.064 53.050 0.023 0.000 0.885 1 N CB 0.000 nan 38.487 nan 0.000 1.341 2 D N -0.110 120.308 120.400 0.030 0.000 2.943 2 D HA 0.198 4.845 4.640 0.011 0.000 0.347 2 D C -1.140 175.161 176.300 0.002 0.000 1.305 2 D CA -0.195 53.827 54.000 0.037 0.000 0.870 2 D CB -0.396 40.437 40.800 0.054 0.000 1.081 2 D HN 0.694 nan 8.370 nan 0.000 0.492 3 D N 0.112 120.510 120.400 -0.004 0.000 2.451 3 D HA 0.404 5.050 4.640 0.011 0.000 0.259 3 D C 0.048 176.311 176.300 -0.062 0.000 1.201 3 D CA -0.371 53.614 54.000 -0.024 0.000 1.028 3 D CB 1.518 42.320 40.800 0.003 0.000 1.095 3 D HN 0.040 nan 8.370 nan 0.000 0.539 4 K N -1.004 119.334 120.400 -0.103 0.000 2.512 4 K HA 0.576 4.902 4.320 0.011 0.000 0.263 4 K C -0.866 175.560 176.600 -0.291 0.000 0.966 4 K CA -0.816 55.331 56.287 -0.232 0.000 0.851 4 K CB 2.197 34.460 32.500 -0.395 0.000 1.395 4 K HN 0.282 nan 8.250 nan 0.000 0.440 5 L N 1.396 122.410 121.223 -0.349 0.000 2.319 5 L HA 0.570 4.917 4.340 0.011 0.000 0.267 5 L C -1.258 175.363 176.870 -0.415 0.000 1.011 5 L CA -1.003 53.699 54.840 -0.230 0.000 0.818 5 L CB 1.030 43.060 42.059 -0.048 0.000 1.316 5 L HN 0.505 nan 8.230 nan 0.000 0.432 6 Y N 0.567 120.929 120.300 0.105 0.000 2.409 6 Y HA 0.629 5.188 4.550 0.016 0.000 0.343 6 Y C -0.312 175.686 175.900 0.163 0.000 0.973 6 Y CA -0.762 57.428 58.100 0.150 0.000 1.064 6 Y CB 1.877 40.426 38.460 0.148 0.000 1.207 6 Y HN 0.400 nan 8.280 nan 0.000 0.452 7 R N 2.040 122.746 120.500 0.343 0.000 2.502 7 R HA 0.835 5.181 4.340 0.011 0.000 0.300 7 R C -1.293 175.208 176.300 0.334 0.000 0.984 7 R CA -0.730 55.545 56.100 0.292 0.000 0.882 7 R CB 1.089 31.536 30.300 0.245 0.000 1.180 7 R HN 0.857 nan 8.270 nan 0.000 0.444 8 A N 3.466 126.431 122.820 0.242 0.000 2.401 8 A HA 0.315 4.641 4.320 0.011 0.000 0.259 8 A C -0.640 177.057 177.584 0.189 0.000 1.103 8 A CA 0.105 52.271 52.037 0.214 0.000 0.789 8 A CB 0.537 19.556 19.000 0.032 0.000 1.035 8 A HN 0.810 nan 8.150 nan 0.000 0.491 9 D N 0.762 121.328 120.400 0.276 0.000 2.886 9 D HA 0.207 4.853 4.640 0.011 0.000 0.216 9 D C 0.622 177.087 176.300 0.275 0.000 1.256 9 D CA 0.301 54.449 54.000 0.245 0.000 0.844 9 D CB 1.833 42.856 40.800 0.370 0.000 1.669 9 D HN 0.412 nan 8.370 nan 0.000 0.513 10 S N 2.023 117.793 115.700 0.115 0.000 2.562 10 S HA 0.138 4.614 4.470 0.011 0.000 0.221 10 S C 0.806 175.545 174.600 0.231 0.000 0.975 10 S CA -0.112 58.172 58.200 0.139 0.000 0.918 10 S CB 0.121 63.269 63.200 -0.086 0.000 0.772 10 S HN 0.300 nan 8.310 nan 0.000 0.531 11 R N 2.977 123.602 120.500 0.208 0.000 2.265 11 R HA 0.378 4.724 4.340 0.011 0.000 0.314 11 R C -2.653 173.708 176.300 0.101 0.000 1.053 11 R CA -1.971 54.207 56.100 0.130 0.000 0.931 11 R CB 0.359 30.690 30.300 0.052 0.000 1.024 11 R HN 0.286 nan 8.270 nan 0.000 0.457 12 P HA 0.130 nan 4.420 nan 0.000 0.274 12 P C -2.270 174.760 177.300 -0.451 0.000 1.237 12 P CA -1.751 61.095 63.100 -0.423 0.000 0.793 12 P CB 0.705 32.272 31.700 -0.222 0.000 0.977 13 P HA -0.172 nan 4.420 nan 0.000 0.218 13 P C 0.782 177.831 177.300 -0.419 0.000 1.148 13 P CA 1.551 64.203 63.100 -0.745 0.000 0.822 13 P CB -0.099 30.736 31.700 -1.441 0.000 0.784 14 D N -0.863 119.342 120.400 -0.326 0.000 2.178 14 D HA -0.161 4.485 4.640 0.011 0.000 0.202 14 D C 1.942 178.129 176.300 -0.189 0.000 0.974 14 D CA 0.984 54.859 54.000 -0.209 0.000 0.841 14 D CB -0.516 40.194 40.800 -0.150 0.000 0.953 14 D HN 0.335 nan 8.370 nan 0.000 0.478 15 E N 0.018 120.112 120.200 -0.177 0.000 2.107 15 E HA -0.115 4.241 4.350 0.011 0.000 0.191 15 E C 1.846 178.353 176.600 -0.155 0.000 0.982 15 E CA 0.492 56.811 56.400 -0.135 0.000 0.809 15 E CB 0.158 29.802 29.700 -0.093 0.000 0.756 15 E HN 0.086 nan 8.360 nan 0.000 0.459 16 I N 1.245 121.699 120.570 -0.194 0.000 2.315 16 I HA -0.213 3.963 4.170 0.011 0.000 0.248 16 I C 2.521 178.512 176.117 -0.210 0.000 1.117 16 I CA 0.978 62.163 61.300 -0.191 0.000 1.404 16 I CB -1.194 36.636 38.000 -0.283 0.000 1.071 16 I HN 0.047 nan 8.210 nan 0.000 0.419 17 K N 1.057 121.250 120.400 -0.346 0.000 2.057 17 K HA -0.182 4.145 4.320 0.011 0.000 0.206 17 K C 2.371 178.716 176.600 -0.425 0.000 1.050 17 K CA 1.711 57.573 56.287 -0.708 0.000 0.935 17 K CB -0.772 31.338 32.500 -0.650 0.000 0.715 17 K HN 0.617 nan 8.250 nan 0.000 0.439 18 Q N -0.158 119.486 119.800 -0.259 0.000 2.230 18 Q HA 0.042 4.388 4.340 0.011 0.000 0.202 18 Q C 2.227 178.145 176.000 -0.136 0.000 0.963 18 Q CA 1.994 57.693 55.803 -0.174 0.000 0.866 18 Q CB -0.817 27.843 28.738 -0.130 0.000 0.931 18 Q HN 0.684 nan 8.270 nan 0.000 0.452 19 S N -1.100 114.522 115.700 -0.129 0.000 2.461 19 S HA 0.332 4.809 4.470 0.011 0.000 0.228 19 S C 1.784 176.348 174.600 -0.060 0.000 1.005 19 S CA 0.847 58.999 58.200 -0.079 0.000 0.942 19 S CB 0.176 63.338 63.200 -0.063 0.000 0.776 19 S HN 1.432 nan 8.310 nan 0.000 0.514 20 G N 0.407 109.154 108.800 -0.088 0.000 2.159 20 G HA2 0.138 4.104 3.960 0.011 0.000 0.227 20 G HA3 0.138 4.104 3.960 0.011 0.000 0.227 20 G C 0.408 175.346 174.900 0.064 0.000 0.986 20 G CA -0.246 44.839 45.100 -0.026 0.000 0.651 20 G HN 1.235 nan 8.290 nan 0.000 0.523 21 G N -1.467 107.363 108.800 0.050 0.000 2.346 21 G HA2 0.365 4.332 3.960 0.011 0.000 0.294 21 G HA3 0.365 4.332 3.960 0.011 0.000 0.294 21 G C -0.632 174.258 174.900 -0.017 0.000 1.294 21 G CA -0.427 44.729 45.100 0.094 0.000 0.962 21 G HN 1.055 nan 8.290 nan 0.000 0.508 22 L N 1.772 122.962 121.223 -0.056 0.000 2.401 22 L HA 0.361 4.708 4.340 0.011 0.000 0.283 22 L C 0.760 177.617 176.870 -0.022 0.000 1.151 22 L CA -0.320 54.468 54.840 -0.087 0.000 0.942 22 L CB 0.243 42.231 42.059 -0.119 0.000 1.283 22 L HN 0.380 nan 8.230 nan 0.000 0.442 23 M N 3.818 123.414 119.600 -0.006 0.000 2.368 23 M HA 0.479 4.966 4.480 0.011 0.000 0.311 23 M C -2.150 174.168 176.300 0.030 0.000 1.168 23 M CA -2.333 52.979 55.300 0.019 0.000 1.044 23 M CB 0.512 33.135 32.600 0.038 0.000 1.506 23 M HN 0.104 nan 8.290 nan 0.000 0.475 24 P HA 0.317 nan 4.420 nan 0.000 0.278 24 P C 0.469 177.808 177.300 0.065 0.000 1.258 24 P CA -0.472 62.655 63.100 0.044 0.000 0.811 24 P CB 0.757 32.459 31.700 0.004 0.000 1.063 25 R N 1.296 121.851 120.500 0.091 0.000 2.120 25 R HA -0.044 4.303 4.340 0.011 0.000 0.234 25 R C 2.129 178.490 176.300 0.103 0.000 1.123 25 R CA 1.942 58.107 56.100 0.110 0.000 0.975 25 R CB -1.681 28.707 30.300 0.146 0.000 0.866 25 R HN 0.734 nan 8.270 nan 0.000 0.446 26 G N -0.164 108.685 108.800 0.081 0.000 2.534 26 G HA2 -0.254 3.713 3.960 0.011 0.000 0.217 26 G HA3 -0.254 3.713 3.960 0.011 0.000 0.217 26 G C 1.331 176.260 174.900 0.049 0.000 1.128 26 G CA 0.460 45.599 45.100 0.066 0.000 0.784 26 G HN 0.441 nan 8.290 nan 0.000 0.542 27 Q N 1.206 121.032 119.800 0.043 0.000 2.049 27 Q HA -0.125 4.221 4.340 0.011 0.000 0.198 27 Q C 2.721 178.824 176.000 0.171 0.000 0.971 27 Q CA 1.970 57.801 55.803 0.045 0.000 0.833 27 Q CB -0.178 28.613 28.738 0.088 0.000 0.896 27 Q HN 0.527 nan 8.270 nan 0.000 0.434 28 S N -0.380 115.432 115.700 0.186 0.000 2.423 28 S HA -0.144 4.333 4.470 0.011 0.000 0.231 28 S C 1.690 176.382 174.600 0.153 0.000 1.014 28 S CA 1.106 59.433 58.200 0.211 0.000 0.965 28 S CB -0.139 63.138 63.200 0.129 0.000 0.785 28 S HN 0.384 nan 8.310 nan 0.000 0.495 29 E N 0.981 121.245 120.200 0.107 0.000 2.107 29 E HA -0.089 4.267 4.350 0.011 0.000 0.191 29 E C 1.707 178.340 176.600 0.055 0.000 0.982 29 E CA 0.974 57.417 56.400 0.072 0.000 0.809 29 E CB -0.542 29.206 29.700 0.081 0.000 0.756 29 E HN 0.732 nan 8.360 nan 0.000 0.459 30 Y N -0.575 119.664 120.300 -0.102 0.000 2.200 30 Y HA -0.133 4.434 4.550 0.029 0.000 0.290 30 Y C 1.506 177.279 175.900 -0.213 0.000 1.137 30 Y CA 1.756 59.724 58.100 -0.222 0.000 1.163 30 Y CB -0.294 37.919 38.460 -0.412 0.000 0.988 30 Y HN 0.066 nan 8.280 nan 0.000 0.518 31 F N 0.070 120.058 119.950 0.064 0.000 2.558 31 F HA -0.085 4.444 4.527 0.003 0.000 0.298 31 F C 1.620 177.373 175.800 -0.079 0.000 1.119 31 F CA 0.766 58.746 58.000 -0.033 0.000 1.451 31 F CB 0.026 39.074 39.000 0.079 0.000 1.091 31 F HN 0.112 nan 8.300 nan 0.000 0.563 32 D N -0.923 119.532 120.400 0.091 0.000 2.369 32 D HA 0.002 4.649 4.640 0.011 0.000 0.231 32 D C 2.262 178.549 176.300 -0.021 0.000 0.967 32 D CA 0.625 54.647 54.000 0.037 0.000 0.905 32 D CB -0.053 40.770 40.800 0.038 0.000 1.044 32 D HN -0.106 nan 8.370 nan 0.000 0.487 33 R N -1.129 119.344 120.500 -0.046 0.000 2.307 33 R HA 0.421 4.768 4.340 0.011 0.000 0.200 33 R C 1.518 177.755 176.300 -0.105 0.000 0.893 33 R CA 0.547 56.614 56.100 -0.056 0.000 1.042 33 R CB 0.211 30.495 30.300 -0.026 0.000 1.059 33 R HN 0.369 nan 8.270 nan 0.000 0.530 34 G N 0.510 109.187 108.800 -0.206 0.000 2.157 34 G HA2 -0.261 3.705 3.960 0.011 0.000 0.248 34 G HA3 -0.261 3.705 3.960 0.011 0.000 0.248 34 G C 0.311 175.105 174.900 -0.176 0.000 0.979 34 G CA 0.366 45.274 45.100 -0.320 0.000 0.650 34 G HN 0.469 nan 8.290 nan 0.000 0.529 35 T N 2.892 117.406 114.554 -0.067 0.000 2.769 35 T HA 0.382 4.738 4.350 0.011 0.000 0.293 35 T C 0.535 175.302 174.700 0.113 0.000 0.931 35 T CA 0.032 62.147 62.100 0.024 0.000 1.139 35 T CB 1.087 69.978 68.868 0.038 0.000 0.881 35 T HN 0.296 nan 8.240 nan 0.000 0.532 36 Q N 3.298 123.166 119.800 0.113 0.000 2.337 36 Q HA 0.170 4.517 4.340 0.011 0.000 0.270 36 Q C 0.547 176.579 176.000 0.054 0.000 1.002 36 Q CA 0.237 56.111 55.803 0.117 0.000 0.888 36 Q CB 0.542 29.323 28.738 0.070 0.000 1.222 36 Q HN 0.646 nan 8.270 nan 0.000 0.400 37 M N 2.043 121.644 119.600 0.001 0.000 2.245 37 M HA 0.004 4.490 4.480 0.011 0.000 0.330 37 M C 0.760 177.052 176.300 -0.012 0.000 1.098 37 M CA 0.183 55.471 55.300 -0.020 0.000 1.172 37 M CB 0.201 32.746 32.600 -0.091 0.000 1.467 37 M HN 0.380 nan 8.290 nan 0.000 0.454 38 N N 3.503 122.212 118.700 0.016 0.000 2.462 38 N HA 0.225 4.971 4.740 0.011 0.000 0.242 38 N C -0.092 175.451 175.510 0.055 0.000 1.010 38 N CA -0.173 52.904 53.050 0.045 0.000 0.939 38 N CB 0.533 39.067 38.487 0.078 0.000 1.127 38 N HN 0.711 nan 8.380 nan 0.000 0.509 39 I N -0.160 120.422 120.570 0.019 0.000 3.855 39 I HA 0.294 4.471 4.170 0.011 0.000 0.327 39 I C -0.521 175.731 176.117 0.225 0.000 1.359 39 I CA -0.598 60.700 61.300 -0.005 0.000 1.142 39 I CB -0.314 37.609 38.000 -0.128 0.000 1.041 39 I HN 0.024 nan 8.210 nan 0.000 0.403 40 N N 2.302 121.123 118.700 0.201 0.000 2.405 40 N HA 0.083 4.830 4.740 0.011 0.000 0.260 40 N C 0.775 176.346 175.510 0.101 0.000 1.152 40 N CA -0.173 52.959 53.050 0.136 0.000 0.948 40 N CB 1.679 40.229 38.487 0.105 0.000 1.111 40 N HN 0.278 nan 8.380 nan 0.000 0.485 41 L N 3.488 124.667 121.223 -0.074 0.000 2.131 41 L HA -0.141 4.205 4.340 0.011 0.000 0.210 41 L C 1.706 178.461 176.870 -0.192 0.000 1.092 41 L CA 1.638 56.254 54.840 -0.373 0.000 0.759 41 L CB -0.592 41.205 42.059 -0.436 0.000 0.903 41 L HN 0.591 nan 8.230 nan 0.000 0.435 42 Y N 0.178 120.277 120.300 -0.335 0.000 2.242 42 Y HA -0.212 4.343 4.550 0.008 0.000 0.291 42 Y C 2.220 178.040 175.900 -0.132 0.000 1.137 42 Y CA 1.831 59.744 58.100 -0.311 0.000 1.181 42 Y CB -0.250 37.904 38.460 -0.511 0.000 0.989 42 Y HN 0.298 nan 8.280 nan 0.000 0.527 43 D N -1.444 118.915 120.400 -0.067 0.000 2.178 43 D HA -0.183 4.464 4.640 0.011 0.000 0.202 43 D C 1.937 178.203 176.300 -0.058 0.000 0.974 43 D CA 1.718 55.673 54.000 -0.075 0.000 0.841 43 D CB -0.464 40.358 40.800 0.036 0.000 0.953 43 D HN 0.537 nan 8.370 nan 0.000 0.478 44 H N 0.706 119.707 119.070 -0.115 0.000 2.357 44 H HA 0.058 4.627 4.556 0.021 0.000 0.301 44 H C 1.829 177.083 175.328 -0.123 0.000 1.082 44 H CA 2.051 58.037 56.048 -0.103 0.000 1.342 44 H CB -0.055 29.578 29.762 -0.215 0.000 1.389 44 H HN 0.036 nan 8.280 nan 0.000 0.511 45 A N 0.365 123.043 122.820 -0.237 0.000 1.968 45 A HA -0.047 4.280 4.320 0.011 0.000 0.217 45 A C 2.421 179.914 177.584 -0.151 0.000 1.169 45 A CA 1.222 53.130 52.037 -0.215 0.000 0.638 45 A CB -0.326 18.608 19.000 -0.109 0.000 0.812 45 A HN 0.434 nan 8.150 nan 0.000 0.446 46 R N -1.331 119.018 120.500 -0.253 0.000 2.055 46 R HA 0.239 4.585 4.340 0.011 0.000 0.228 46 R C 1.754 177.994 176.300 -0.100 0.000 1.143 46 R CA 1.072 57.050 56.100 -0.202 0.000 0.945 46 R CB -0.452 29.631 30.300 -0.362 0.000 0.841 46 R HN 0.650 nan 8.270 nan 0.000 0.429 47 G N -0.912 107.807 108.800 -0.136 0.000 2.588 47 G HA2 -0.139 3.828 3.960 0.011 0.000 0.273 47 G HA3 -0.139 3.828 3.960 0.011 0.000 0.273 47 G C 0.124 174.971 174.900 -0.088 0.000 1.211 47 G CA 0.484 45.516 45.100 -0.113 0.000 0.958 47 G HN 0.896 nan 8.290 nan 0.000 0.543 48 T N -1.812 112.696 114.554 -0.076 0.000 3.712 48 T HA 0.531 4.887 4.350 0.011 0.000 0.299 48 T C -0.171 174.491 174.700 -0.062 0.000 0.706 48 T CA 1.109 63.171 62.100 -0.063 0.000 0.961 48 T CB -1.073 67.752 68.868 -0.071 0.000 1.326 48 T HN 1.007 nan 8.240 nan 0.000 0.459 53 V N 1.624 121.512 119.914 -0.043 0.000 2.881 53 V HA 0.674 4.800 4.120 0.011 0.000 0.303 53 V C 0.489 176.536 176.094 -0.079 0.000 1.070 53 V CA -1.148 61.131 62.300 -0.036 0.000 1.074 53 V CB 0.726 nan 31.823 nan 0.000 1.012 53 V HN 1.008 nan 8.190 nan 0.000 0.482 54 R N 2.667 123.132 120.500 -0.059 0.000 2.641 54 R HA 0.249 4.595 4.340 0.011 0.000 0.269 54 R C 0.374 176.661 176.300 -0.022 0.000 1.074 54 R CA -0.439 55.596 56.100 -0.108 0.000 1.133 54 R CB 0.371 30.657 30.300 -0.023 0.000 1.029 54 R HN 0.903 nan 8.270 nan 0.000 0.488 55 H N 1.145 120.243 119.070 0.046 0.000 2.502 55 H HA -0.069 4.493 4.556 0.009 0.000 0.283 55 H C 0.887 176.245 175.328 0.050 0.000 1.015 55 H CA 1.144 57.219 56.048 0.046 0.000 1.298 55 H CB 0.109 29.894 29.762 0.038 0.000 1.411 55 H HN 0.636 nan 8.280 nan 0.000 0.556 56 D N -0.188 120.302 120.400 0.151 0.000 2.363 56 D HA -0.047 4.599 4.640 0.011 0.000 0.214 56 D C 0.107 176.459 176.300 0.087 0.000 1.093 56 D CA -0.296 53.767 54.000 0.105 0.000 0.837 56 D CB -0.197 40.654 40.800 0.085 0.000 0.948 56 D HN -0.038 nan 8.370 nan 0.000 0.507 57 D N 0.531 120.997 120.400 0.110 0.000 2.488 57 D HA 0.192 4.838 4.640 0.011 0.000 0.238 57 D C 1.199 177.550 176.300 0.085 0.000 1.138 57 D CA 0.371 54.457 54.000 0.142 0.000 0.873 57 D CB 1.171 42.095 40.800 0.206 0.000 1.183 57 D HN 0.215 nan 8.370 nan 0.000 0.458 58 G N 2.465 111.280 108.800 0.024 0.000 3.453 58 G HA2 0.104 4.071 3.960 0.011 0.000 0.263 58 G HA3 0.104 4.071 3.960 0.011 0.000 0.263 58 G C -0.326 174.386 174.900 -0.314 0.000 1.060 58 G CA -0.124 44.883 45.100 -0.155 0.000 0.793 58 G HN 0.387 nan 8.290 nan 0.000 0.532 59 Y N -0.893 119.332 120.300 -0.126 0.000 2.549 59 Y HA 0.606 5.173 4.550 0.028 0.000 0.339 59 Y C -0.279 175.547 175.900 -0.124 0.000 1.053 59 Y CA -1.037 56.899 58.100 -0.273 0.000 1.105 59 Y CB 2.645 40.571 38.460 -0.889 0.000 1.258 59 Y HN -0.167 nan 8.280 nan 0.000 0.478 60 V N 1.886 121.862 119.914 0.103 0.000 2.409 60 V HA 0.288 4.414 4.120 0.011 0.000 0.290 60 V C -0.439 175.759 176.094 0.174 0.000 1.017 60 V CA -0.887 61.497 62.300 0.139 0.000 0.841 60 V CB 1.335 33.208 31.823 0.082 0.000 1.003 60 V HN 0.807 nan 8.190 nan 0.000 0.426 61 S N 3.603 119.455 115.700 0.253 0.000 2.576 61 S HA 0.597 5.073 4.470 0.011 0.000 0.276 61 S C 0.428 175.129 174.600 0.167 0.000 1.339 61 S CA -0.213 58.136 58.200 0.248 0.000 1.039 61 S CB 1.021 64.359 63.200 0.231 0.000 0.902 61 S HN 1.009 nan 8.310 nan 0.000 0.516 62 T N -0.424 114.223 114.554 0.155 0.000 2.865 62 T HA 0.728 5.084 4.350 0.011 0.000 0.294 62 T C -0.628 174.162 174.700 0.149 0.000 1.119 62 T CA -0.840 61.348 62.100 0.147 0.000 1.007 62 T CB 1.455 70.396 68.868 0.122 0.000 1.225 62 T HN 0.361 nan 8.240 nan 0.000 0.515 63 S N 0.060 115.869 115.700 0.183 0.000 2.607 63 S HA 0.503 4.980 4.470 0.011 0.000 0.303 63 S C 1.508 176.252 174.600 0.240 0.000 1.086 63 S CA -0.931 57.379 58.200 0.183 0.000 0.995 63 S CB 1.209 64.513 63.200 0.173 0.000 1.084 63 S HN 0.866 nan 8.310 nan 0.000 0.507 64 I N -0.445 120.241 120.570 0.194 0.000 2.716 64 I HA 0.131 4.308 4.170 0.011 0.000 0.259 64 I C 0.787 177.074 176.117 0.285 0.000 1.172 64 I CA 0.177 61.602 61.300 0.209 0.000 1.478 64 I CB -0.148 37.927 38.000 0.125 0.000 1.104 64 I HN 0.469 nan 8.210 nan 0.000 0.439 65 S N 0.082 115.870 115.700 0.148 0.000 2.709 65 S HA 0.438 4.914 4.470 0.011 0.000 0.302 65 S C 0.210 174.545 174.600 -0.442 0.000 1.127 65 S CA -0.795 57.339 58.200 -0.110 0.000 0.905 65 S CB 2.254 65.410 63.200 -0.073 0.000 1.151 65 S HN 0.161 nan 8.310 nan 0.000 0.510 66 L N 0.946 121.741 121.223 -0.714 0.000 2.131 66 L HA 0.201 4.548 4.340 0.011 0.000 0.206 66 L C 3.123 179.875 176.870 -0.197 0.000 1.087 66 L CA 2.251 56.737 54.840 -0.590 0.000 0.767 66 L CB -1.304 40.430 42.059 -0.541 0.000 0.917 66 L HN 0.935 nan 8.230 nan 0.000 0.441 67 R N -0.916 119.490 120.500 -0.157 0.000 2.096 67 R HA -0.072 4.274 4.340 0.011 0.000 0.235 67 R C 2.224 178.519 176.300 -0.007 0.000 1.127 67 R CA 1.862 57.915 56.100 -0.078 0.000 0.968 67 R CB -1.867 28.378 30.300 -0.090 0.000 0.861 67 R HN 0.587 nan 8.270 nan 0.000 0.440 68 S N 0.249 115.942 115.700 -0.011 0.000 2.371 68 S HA 0.074 4.551 4.470 0.011 0.000 0.224 68 S C 2.577 177.220 174.600 0.071 0.000 1.029 68 S CA 0.870 59.089 58.200 0.032 0.000 0.978 68 S CB -0.244 62.980 63.200 0.040 0.000 0.833 68 S HN 0.811 nan 8.310 nan 0.000 0.466 69 A N 1.013 123.884 122.820 0.086 0.000 1.902 69 A HA -0.168 4.158 4.320 0.011 0.000 0.217 69 A C 1.821 179.495 177.584 0.150 0.000 1.181 69 A CA 1.904 54.024 52.037 0.139 0.000 0.623 69 A CB -0.979 18.149 19.000 0.212 0.000 0.818 69 A HN 0.663 nan 8.150 nan 0.000 0.443 70 H N -1.289 117.814 119.070 0.055 0.000 2.353 70 H HA -0.115 4.447 4.556 0.011 0.000 0.300 70 H C 1.901 177.263 175.328 0.056 0.000 1.090 70 H CA 1.567 57.666 56.048 0.084 0.000 1.327 70 H CB -0.049 29.722 29.762 0.016 0.000 1.383 70 H HN 0.344 nan 8.280 nan 0.000 0.508 71 L N 0.095 121.441 121.223 0.206 0.000 2.046 71 L HA -0.154 4.193 4.340 0.011 0.000 0.208 71 L C 2.304 179.203 176.870 0.048 0.000 1.077 71 L CA 1.199 56.107 54.840 0.113 0.000 0.747 71 L CB -0.677 41.414 42.059 0.054 0.000 0.896 71 L HN 0.224 nan 8.230 nan 0.000 0.432 72 V N -0.092 119.836 119.914 0.024 0.000 2.332 72 V HA -0.268 3.859 4.120 0.011 0.000 0.248 72 V C 2.583 178.593 176.094 -0.141 0.000 1.055 72 V CA 1.865 64.141 62.300 -0.039 0.000 1.038 72 V CB -1.631 30.183 31.823 -0.015 0.000 0.651 72 V HN 0.634 nan 8.190 nan 0.000 0.450 73 G N 0.087 108.770 108.800 -0.196 0.000 2.408 73 G HA2 -0.263 3.703 3.960 0.011 0.000 0.217 73 G HA3 -0.263 3.703 3.960 0.011 0.000 0.217 73 G C 1.397 176.065 174.900 -0.387 0.000 1.150 73 G CA 0.859 45.580 45.100 -0.632 0.000 0.776 73 G HN 0.698 nan 8.290 nan 0.000 0.542 74 Q N 0.265 120.040 119.800 -0.042 0.000 2.403 74 Q HA 0.095 4.441 4.340 0.011 0.000 0.203 74 Q C 1.793 177.801 176.000 0.014 0.000 0.932 74 Q CA 1.323 57.161 55.803 0.058 0.000 0.945 74 Q CB -0.049 28.803 28.738 0.190 0.000 1.045 74 Q HN 0.506 nan 8.270 nan 0.000 0.511 75 T N -1.951 112.584 114.554 -0.032 0.000 3.348 75 T HA 0.194 4.551 4.350 0.011 0.000 0.233 75 T C 1.862 176.528 174.700 -0.056 0.000 0.960 75 T CA -0.016 62.065 62.100 -0.032 0.000 1.343 75 T CB -0.599 68.250 68.868 -0.031 0.000 1.068 75 T HN 0.143 nan 8.240 nan 0.000 0.410 76 I N 1.238 121.754 120.570 -0.091 0.000 2.353 76 I HA 0.122 4.299 4.170 0.011 0.000 0.248 76 I C 1.505 177.552 176.117 -0.115 0.000 1.119 76 I CA 1.123 62.366 61.300 -0.096 0.000 1.417 76 I CB -0.149 37.788 38.000 -0.106 0.000 1.078 76 I HN 0.201 nan 8.210 nan 0.000 0.421 77 L N 0.201 121.290 121.223 -0.223 0.000 2.783 77 L HA 0.160 4.507 4.340 0.011 0.000 0.236 77 L C 0.824 177.654 176.870 -0.065 0.000 1.225 77 L CA -0.243 54.420 54.840 -0.294 0.000 1.026 77 L CB -0.135 41.502 42.059 -0.704 0.000 1.314 77 L HN 0.044 nan 8.230 nan 0.000 0.489 78 S N 0.091 115.796 115.700 0.008 0.000 2.531 78 S HA 0.418 4.895 4.470 0.011 0.000 0.279 78 S C 1.167 175.844 174.600 0.128 0.000 1.305 78 S CA 0.786 59.027 58.200 0.069 0.000 1.058 78 S CB 0.829 64.053 63.200 0.040 0.000 0.899 78 S HN 0.692 nan 8.310 nan 0.000 0.493 79 G N 3.687 112.563 108.800 0.126 0.000 2.284 79 G HA2 -0.163 3.803 3.960 0.011 0.000 0.216 79 G HA3 -0.163 3.803 3.960 0.011 0.000 0.216 79 G C 0.036 174.972 174.900 0.059 0.000 1.009 79 G CA -0.245 44.900 45.100 0.076 0.000 0.625 79 G HN 0.786 nan 8.290 nan 0.000 0.501 80 H N 1.771 120.884 119.070 0.071 0.000 2.819 80 H HA 0.385 4.948 4.556 0.012 0.000 0.303 80 H C 1.484 176.880 175.328 0.114 0.000 1.058 80 H CA 0.558 56.662 56.048 0.094 0.000 1.471 80 H CB 1.411 31.235 29.762 0.103 0.000 1.480 80 H HN 0.262 nan 8.280 nan 0.000 0.517 81 S N 2.503 118.285 115.700 0.136 0.000 2.353 81 S HA -0.086 4.391 4.470 0.011 0.000 0.222 81 S C 0.778 175.327 174.600 -0.084 0.000 1.035 81 S CA 1.215 59.414 58.200 -0.000 0.000 1.025 81 S CB 0.162 63.343 63.200 -0.032 0.000 0.902 81 S HN 0.578 nan 8.310 nan 0.000 0.440 82 T N 1.644 116.208 114.554 0.016 0.000 2.861 82 T HA 0.642 4.999 4.350 0.011 0.000 0.287 82 T C -0.931 173.783 174.700 0.022 0.000 1.003 82 T CA -0.661 61.387 62.100 -0.086 0.000 0.977 82 T CB 1.505 70.283 68.868 -0.149 0.000 0.996 82 T HN 0.418 nan 8.240 nan 0.000 0.448 83 Y N 0.183 120.339 120.300 -0.240 0.000 2.655 83 Y HA 0.794 5.350 4.550 0.010 0.000 0.336 83 Y C -2.210 173.443 175.900 -0.411 0.000 1.154 83 Y CA -1.853 56.137 58.100 -0.183 0.000 1.055 83 Y CB 1.026 39.425 38.460 -0.102 0.000 1.295 83 Y HN 0.537 nan 8.280 nan 0.000 0.465 84 Y N 1.430 121.777 120.300 0.079 0.000 2.446 84 Y HA 0.650 5.207 4.550 0.012 0.000 0.345 84 Y C -0.551 175.349 175.900 -0.001 0.000 0.984 84 Y CA -1.294 56.720 58.100 -0.143 0.000 1.058 84 Y CB 2.113 40.282 38.460 -0.485 0.000 1.220 84 Y HN 0.535 nan 8.280 nan 0.000 0.455 85 I N 3.861 124.518 120.570 0.144 0.000 2.330 85 I HA 0.201 4.377 4.170 0.011 0.000 0.286 85 I C -1.142 175.129 176.117 0.257 0.000 1.025 85 I CA -0.604 60.859 61.300 0.272 0.000 1.197 85 I CB 0.273 38.470 38.000 0.327 0.000 1.358 85 I HN 0.498 nan 8.210 nan 0.000 0.467 86 Y N 5.448 125.963 120.300 0.358 0.000 2.365 86 Y HA 0.258 4.818 4.550 0.017 0.000 0.340 86 Y C 0.368 176.396 175.900 0.214 0.000 1.016 86 Y CA -0.444 57.842 58.100 0.311 0.000 1.196 86 Y CB 0.964 39.562 38.460 0.230 0.000 1.167 86 Y HN 0.203 nan 8.280 nan 0.000 0.509 87 V N 6.488 126.565 119.914 0.271 0.000 2.432 87 V HA 0.278 4.404 4.120 0.011 0.000 0.271 87 V C 0.089 176.161 176.094 -0.037 0.000 1.046 87 V CA -0.470 61.829 62.300 -0.001 0.000 0.945 87 V CB 0.225 32.024 31.823 -0.040 0.000 0.992 87 V HN 0.557 nan 8.190 nan 0.000 0.471 88 I N 3.552 124.028 120.570 -0.158 0.000 2.608 88 I HA 0.734 4.910 4.170 0.011 0.000 0.295 88 I C 0.360 176.394 176.117 -0.137 0.000 1.049 88 I CA -0.678 60.568 61.300 -0.091 0.000 1.063 88 I CB 2.028 39.998 38.000 -0.049 0.000 1.248 88 I HN 0.633 nan 8.210 nan 0.000 0.424 89 A N 2.732 125.510 122.820 -0.069 0.000 2.302 89 A HA 0.637 4.963 4.320 0.011 0.000 0.285 89 A C 0.230 177.753 177.584 -0.101 0.000 1.105 89 A CA -0.391 51.627 52.037 -0.032 0.000 0.816 89 A CB 0.416 19.514 19.000 0.163 0.000 1.067 89 A HN 0.758 nan 8.150 nan 0.000 0.489 90 T N -0.740 113.792 114.554 -0.037 0.000 2.907 90 T HA 0.618 4.975 4.350 0.011 0.000 0.298 90 T C -0.082 174.616 174.700 -0.003 0.000 1.017 90 T CA 0.177 62.257 62.100 -0.033 0.000 1.118 90 T CB 1.057 69.919 68.868 -0.010 0.000 0.948 90 T HN 1.819 nan 8.240 nan 0.000 0.531 91 A N 3.563 126.367 122.820 -0.026 0.000 2.572 91 A HA 0.728 5.055 4.320 0.011 0.000 0.295 91 A C -2.646 174.911 177.584 -0.044 0.000 1.072 91 A CA -1.893 50.163 52.037 0.033 0.000 0.691 91 A CB 1.386 20.420 19.000 0.056 0.000 1.291 91 A HN 0.528 nan 8.150 nan 0.000 0.404 92 P HA -0.030 nan 4.420 nan 0.000 0.251 92 P C 0.475 177.649 177.300 -0.211 0.000 1.251 92 P CA 0.931 63.953 63.100 -0.130 0.000 0.763 92 P CB -0.103 31.554 31.700 -0.072 0.000 1.067 93 N N -1.496 117.112 118.700 -0.154 0.000 2.236 93 N HA 0.044 4.791 4.740 0.011 0.000 0.196 93 N C 0.152 175.556 175.510 -0.176 0.000 1.114 93 N CA 0.128 53.103 53.050 -0.124 0.000 0.859 93 N CB -0.284 38.203 38.487 -0.000 0.000 0.982 93 N HN 0.142 nan 8.380 nan 0.000 0.493 94 M N 0.567 119.984 119.600 -0.306 0.000 2.363 94 M HA 0.410 4.897 4.480 0.011 0.000 0.343 94 M C -1.218 174.817 176.300 -0.442 0.000 1.165 94 M CA -0.547 54.645 55.300 -0.180 0.000 1.046 94 M CB 1.302 33.855 32.600 -0.079 0.000 1.648 94 M HN -0.170 nan 8.290 nan 0.000 0.452 95 F N 0.580 120.557 119.950 0.044 0.000 2.551 95 F HA 0.364 4.889 4.527 -0.005 0.000 0.316 95 F C 0.317 176.130 175.800 0.022 0.000 1.089 95 F CA -1.049 56.964 58.000 0.021 0.000 0.915 95 F CB 1.255 40.268 39.000 0.021 0.000 1.186 95 F HN 0.487 nan 8.300 nan 0.000 0.456 96 N N 2.043 120.854 118.700 0.184 0.000 2.402 96 N HA 0.104 4.851 4.740 0.011 0.000 0.252 96 N C 0.845 176.445 175.510 0.149 0.000 1.118 96 N CA 0.118 53.250 53.050 0.137 0.000 0.945 96 N CB 1.328 39.874 38.487 0.097 0.000 1.147 96 N HN 0.509 nan 8.380 nan 0.000 0.495 97 V N 4.645 124.637 119.914 0.130 0.000 2.282 97 V HA -0.294 3.833 4.120 0.011 0.000 0.249 97 V C 1.918 178.093 176.094 0.134 0.000 1.057 97 V CA 1.874 64.237 62.300 0.105 0.000 1.032 97 V CB -0.589 31.286 31.823 0.086 0.000 0.645 97 V HN 0.735 nan 8.190 nan 0.000 0.447 98 N N -0.083 118.696 118.700 0.130 0.000 2.289 98 N HA -0.169 4.577 4.740 0.011 0.000 0.184 98 N C 1.237 176.855 175.510 0.179 0.000 1.016 98 N CA 1.217 54.353 53.050 0.143 0.000 0.872 98 N CB -0.105 38.449 38.487 0.111 0.000 0.973 98 N HN 0.541 nan 8.380 nan 0.000 0.433 99 D N -0.084 120.420 120.400 0.172 0.000 2.271 99 D HA -0.007 4.640 4.640 0.011 0.000 0.206 99 D C 1.971 178.445 176.300 0.289 0.000 0.967 99 D CA 0.428 54.543 54.000 0.190 0.000 0.867 99 D CB 0.062 40.938 40.800 0.127 0.000 0.960 99 D HN 0.056 nan 8.370 nan 0.000 0.509 100 V N 0.804 120.885 119.914 0.280 0.000 2.379 100 V HA -0.069 4.057 4.120 0.011 0.000 0.243 100 V C 2.375 178.857 176.094 0.647 0.000 1.035 100 V CA 0.928 63.458 62.300 0.384 0.000 1.035 100 V CB -0.228 31.696 31.823 0.169 0.000 0.673 100 V HN 0.142 nan 8.190 nan 0.000 0.457 101 L N -0.314 121.177 121.223 0.446 0.000 2.418 101 L HA 0.306 4.653 4.340 0.011 0.000 0.218 101 L C 1.762 179.021 176.870 0.649 0.000 1.125 101 L CA 0.748 55.881 54.840 0.489 0.000 0.835 101 L CB -0.951 41.266 42.059 0.264 0.000 0.953 101 L HN 0.545 nan 8.230 nan 0.000 0.454 102 G N 0.918 110.047 108.800 0.549 0.000 2.622 102 G HA2 -0.463 3.504 3.960 0.011 0.000 0.307 102 G HA3 -0.463 3.504 3.960 0.011 0.000 0.307 102 G C 1.008 176.050 174.900 0.236 0.000 1.226 102 G CA 0.649 46.013 45.100 0.441 0.000 0.997 102 G HN 0.343 nan 8.290 nan 0.000 0.551 103 A N -1.511 121.375 122.820 0.109 0.000 2.015 103 A HA 0.233 4.559 4.320 0.011 0.000 0.219 103 A C 2.028 179.465 177.584 -0.246 0.000 1.163 103 A CA 2.299 54.236 52.037 -0.168 0.000 0.646 103 A CB -0.364 18.402 19.000 -0.391 0.000 0.806 103 A HN 0.875 nan 8.150 nan 0.000 0.448 104 Y N 0.247 120.561 120.300 0.023 0.000 2.471 104 Y HA 0.212 4.768 4.550 0.010 0.000 0.286 104 Y C 1.430 177.418 175.900 0.147 0.000 1.188 104 Y CA 0.102 58.200 58.100 -0.002 0.000 1.286 104 Y CB -0.386 37.895 38.460 -0.300 0.000 1.072 104 Y HN 0.180 nan 8.280 nan 0.000 0.517 105 S N 2.199 118.036 115.700 0.227 0.000 2.555 105 S HA -0.006 4.470 4.470 0.011 0.000 0.293 105 S C -1.367 173.273 174.600 0.066 0.000 1.248 105 S CA -1.132 57.171 58.200 0.171 0.000 1.096 105 S CB 0.587 63.866 63.200 0.132 0.000 0.881 105 S HN 0.134 nan 8.310 nan 0.000 0.498 106 P HA -0.070 nan 4.420 nan 0.000 0.216 106 P C -0.174 176.770 177.300 -0.593 0.000 1.150 106 P CA 1.319 64.235 63.100 -0.307 0.000 0.837 106 P CB 0.076 31.535 31.700 -0.401 0.000 0.786 107 H N -2.851 116.223 119.070 0.007 0.000 2.490 107 H HA 0.177 4.739 4.556 0.010 0.000 0.230 107 H C -1.872 173.464 175.328 0.013 0.000 1.417 107 H CA -1.501 54.546 56.048 -0.001 0.000 1.449 107 H CB 0.909 30.654 29.762 -0.029 0.000 1.649 107 H HN 0.129 nan 8.280 nan 0.000 0.519 108 P HA -0.117 nan 4.420 nan 0.000 0.222 108 P C 0.842 178.187 177.300 0.075 0.000 1.147 108 P CA 0.866 64.013 63.100 0.078 0.000 0.790 108 P CB 0.597 32.330 31.700 0.056 0.000 0.780 109 D N -0.009 120.438 120.400 0.078 0.000 2.310 109 D HA -0.112 4.535 4.640 0.011 0.000 0.212 109 D C 1.396 177.728 176.300 0.054 0.000 0.965 109 D CA 0.774 54.809 54.000 0.058 0.000 0.879 109 D CB -0.447 40.384 40.800 0.052 0.000 0.921 109 D HN 0.175 nan 8.370 nan 0.000 0.510 110 D N 0.795 121.233 120.400 0.065 0.000 2.178 110 D HA -0.112 4.534 4.640 0.011 0.000 0.201 110 D C 0.575 176.912 176.300 0.062 0.000 0.980 110 D CA 0.420 54.451 54.000 0.052 0.000 0.842 110 D CB -0.066 40.764 40.800 0.049 0.000 0.948 110 D HN 0.272 nan 8.370 nan 0.000 0.472 111 Q N 0.772 120.614 119.800 0.070 0.000 2.423 111 Q HA -0.212 4.134 4.340 0.011 0.000 0.332 111 Q C -0.772 175.279 176.000 0.085 0.000 1.355 111 Q CA 0.343 56.191 55.803 0.075 0.000 0.947 111 Q CB -1.303 27.475 28.738 0.066 0.000 1.189 111 Q HN 0.262 nan 8.270 nan 0.000 0.418 112 D N -0.447 120.007 120.400 0.090 0.000 2.256 112 D HA 0.356 5.002 4.640 0.011 0.000 0.250 112 D C -0.739 175.631 176.300 0.117 0.000 1.093 112 D CA -0.295 53.768 54.000 0.104 0.000 0.882 112 D CB 1.117 41.978 40.800 0.101 0.000 1.185 112 D HN 0.006 nan 8.370 nan 0.000 0.437 113 V N 3.469 123.457 119.914 0.124 0.000 2.313 113 V HA 0.328 4.455 4.120 0.011 0.000 0.278 113 V C -0.176 176.004 176.094 0.143 0.000 1.017 113 V CA -0.650 61.724 62.300 0.124 0.000 0.823 113 V CB 1.263 33.144 31.823 0.096 0.000 1.010 113 V HN 0.552 nan 8.190 nan 0.000 0.443 114 S N 3.738 119.539 115.700 0.168 0.000 2.462 114 S HA 0.721 5.197 4.470 0.011 0.000 0.294 114 S C 0.278 175.033 174.600 0.259 0.000 1.144 114 S CA -0.447 57.857 58.200 0.173 0.000 1.088 114 S CB 1.645 64.847 63.200 0.002 0.000 1.009 114 S HN 0.939 nan 8.310 nan 0.000 0.484 115 A N 3.057 125.999 122.820 0.204 0.000 2.260 115 A HA 0.522 4.849 4.320 0.011 0.000 0.312 115 A C -0.299 177.381 177.584 0.160 0.000 1.321 115 A CA -0.565 51.572 52.037 0.167 0.000 0.928 115 A CB -0.089 18.954 19.000 0.071 0.000 1.158 115 A HN 0.722 nan 8.150 nan 0.000 0.542 116 L N 3.576 124.914 121.223 0.192 0.000 2.418 116 L HA 0.508 4.855 4.340 0.011 0.000 0.274 116 L C 1.193 177.989 176.870 -0.125 0.000 1.135 116 L CA 1.870 56.631 54.840 -0.132 0.000 0.870 116 L CB 0.289 42.364 42.059 0.027 0.000 1.154 116 L HN 1.415 nan 8.230 nan 0.000 0.462 117 G N 2.417 111.091 108.800 -0.210 0.000 2.176 117 G HA2 0.086 4.052 3.960 0.011 0.000 0.253 117 G HA3 0.086 4.052 3.960 0.011 0.000 0.253 117 G C 0.906 175.770 174.900 -0.060 0.000 0.979 117 G CA 0.052 45.076 45.100 -0.128 0.000 0.641 117 G HN 2.026 nan 8.290 nan 0.000 0.530 118 G N -1.201 107.576 108.800 -0.038 0.000 2.712 118 G HA2 0.172 4.139 3.960 0.011 0.000 0.683 118 G HA3 0.172 4.139 3.960 0.011 0.000 0.683 118 G C -0.482 174.421 174.900 0.005 0.000 1.320 118 G CA -0.237 44.860 45.100 -0.004 0.000 0.847 118 G HN 1.296 nan 8.290 nan 0.000 0.553 119 I N 1.815 122.388 120.570 0.006 0.000 2.411 119 I HA 0.339 4.516 4.170 0.011 0.000 0.284 119 I C -2.121 174.012 176.117 0.026 0.000 1.012 119 I CA -2.130 59.168 61.300 -0.003 0.000 1.119 119 I CB 2.434 40.419 38.000 -0.026 0.000 1.261 119 I HN 0.240 nan 8.210 nan 0.000 0.448 120 P HA -0.109 nan 4.420 nan 0.000 0.269 120 P C 0.193 177.587 177.300 0.156 0.000 1.211 120 P CA 0.130 63.310 63.100 0.133 0.000 0.781 120 P CB 0.523 32.344 31.700 0.202 0.000 0.877 121 Y N 1.805 122.147 120.300 0.069 0.000 2.352 121 Y HA -0.183 4.370 4.550 0.005 0.000 0.292 121 Y C 2.167 178.153 175.900 0.143 0.000 1.136 121 Y CA 2.113 60.262 58.100 0.081 0.000 1.227 121 Y CB -0.557 37.940 38.460 0.061 0.000 0.991 121 Y HN 0.341 nan 8.280 nan 0.000 0.545 122 S N -0.908 114.896 115.700 0.174 0.000 2.515 122 S HA -0.189 4.288 4.470 0.011 0.000 0.231 122 S C 1.783 176.491 174.600 0.181 0.000 0.987 122 S CA 1.040 59.302 58.200 0.104 0.000 0.936 122 S CB -0.354 62.916 63.200 0.115 0.000 0.766 122 S HN 0.700 nan 8.310 nan 0.000 0.528 123 Q N 0.321 120.185 119.800 0.106 0.000 2.408 123 Q HA 0.304 4.651 4.340 0.011 0.000 0.205 123 Q C -0.145 175.909 176.000 0.091 0.000 0.919 123 Q CA 0.021 55.723 55.803 -0.169 0.000 0.932 123 Q CB 0.118 28.497 28.738 -0.598 0.000 1.058 123 Q HN 0.611 nan 8.270 nan 0.000 0.517 124 I N 1.897 122.524 120.570 0.095 0.000 2.308 124 I HA -0.027 4.149 4.170 0.011 0.000 0.293 124 I C 0.416 176.541 176.117 0.013 0.000 1.078 124 I CA -0.276 61.072 61.300 0.079 0.000 1.292 124 I CB 0.437 38.490 38.000 0.088 0.000 1.423 124 I HN 0.220 nan 8.210 nan 0.000 0.493 125 Y N 7.121 127.202 120.300 -0.365 0.000 2.181 125 Y HA 0.007 4.561 4.550 0.007 0.000 0.288 125 Y C 1.291 176.846 175.900 -0.574 0.000 1.146 125 Y CA 1.660 59.228 58.100 -0.887 0.000 1.164 125 Y CB 0.256 38.214 38.460 -0.838 0.000 0.982 125 Y HN 0.599 nan 8.280 nan 0.000 0.515 126 G N -2.568 106.081 108.800 -0.251 0.000 2.428 126 G HA2 0.370 4.337 3.960 0.011 0.000 0.305 126 G HA3 0.370 4.337 3.960 0.011 0.000 0.305 126 G C -2.282 172.538 174.900 -0.133 0.000 1.260 126 G CA -0.442 44.309 45.100 -0.581 0.000 0.853 126 G HN 0.315 nan 8.290 nan 0.000 0.480 127 W N -1.493 119.748 121.300 -0.098 0.000 3.372 127 W HA 0.778 5.442 4.660 0.006 0.000 0.315 127 W C -1.862 174.548 176.519 -0.182 0.000 1.223 127 W CA -1.703 55.545 57.345 -0.161 0.000 1.202 127 W CB 0.508 29.796 29.460 -0.287 0.000 1.367 127 W HN 0.538 nan 8.180 nan 0.000 0.531 128 Y N 1.782 122.210 120.300 0.214 0.000 2.354 128 Y HA 0.607 5.163 4.550 0.011 0.000 0.322 128 Y C 0.591 176.535 175.900 0.073 0.000 1.253 128 Y CA -1.054 57.120 58.100 0.122 0.000 1.272 128 Y CB 1.345 39.839 38.460 0.056 0.000 1.255 128 Y HN 0.481 nan 8.280 nan 0.000 0.500 129 R N 0.861 121.434 120.500 0.121 0.000 2.437 129 R HA 0.688 5.035 4.340 0.011 0.000 0.310 129 R C -2.096 173.999 176.300 -0.341 0.000 0.955 129 R CA -0.619 55.321 56.100 -0.267 0.000 0.851 129 R CB 1.081 31.259 30.300 -0.202 0.000 1.161 129 R HN 0.543 nan 8.270 nan 0.000 0.446 130 V N 4.750 124.277 119.914 -0.645 0.000 2.334 130 V HA 0.269 4.395 4.120 0.011 0.000 0.281 130 V C -0.366 175.418 176.094 -0.516 0.000 1.016 130 V CA -0.607 61.298 62.300 -0.658 0.000 0.832 130 V CB 1.046 32.120 31.823 -1.248 0.000 0.999 130 V HN 0.726 nan 8.190 nan 0.000 0.439 131 H N 5.252 124.090 119.070 -0.388 0.000 2.539 131 H HA 0.351 4.913 4.556 0.011 0.000 0.332 131 H C -0.304 174.911 175.328 -0.188 0.000 1.031 131 H CA -0.795 55.021 56.048 -0.387 0.000 1.206 131 H CB 0.793 30.355 29.762 -0.334 0.000 1.446 131 H HN 0.608 nan 8.280 nan 0.000 0.496 132 F N 3.249 123.018 119.950 -0.302 0.000 3.090 132 F HA -0.259 4.275 4.527 0.012 0.000 0.282 132 F C 1.555 177.302 175.800 -0.089 0.000 0.923 132 F CA 1.542 59.406 58.000 -0.227 0.000 0.977 132 F CB -1.830 36.962 39.000 -0.347 0.000 0.954 132 F HN 0.987 nan 8.300 nan 0.000 0.695 133 G N -2.101 106.751 108.800 0.086 0.000 2.234 133 G HA2 -0.255 3.712 3.960 0.011 0.000 0.260 133 G HA3 -0.255 3.712 3.960 0.011 0.000 0.260 133 G C 0.129 175.090 174.900 0.102 0.000 0.987 133 G CA -0.017 45.157 45.100 0.122 0.000 0.625 133 G HN 0.741 nan 8.290 nan 0.000 0.532 134 V N 1.337 121.281 119.914 0.051 0.000 2.546 134 V HA 0.596 4.723 4.120 0.011 0.000 0.284 134 V C 0.782 176.879 176.094 0.006 0.000 1.050 134 V CA -0.175 62.156 62.300 0.053 0.000 0.981 134 V CB 1.806 33.665 31.823 0.060 0.000 0.990 134 V HN 0.333 nan 8.190 nan 0.000 0.474 135 L N 5.081 126.326 121.223 0.037 0.000 2.556 135 L HA 0.418 4.764 4.340 0.011 0.000 0.243 135 L C 0.375 177.242 176.870 -0.005 0.000 1.331 135 L CA -0.217 54.618 54.840 -0.008 0.000 0.927 135 L CB 0.559 42.631 42.059 0.023 0.000 1.219 135 L HN 0.876 nan 8.230 nan 0.000 0.490 136 D N -0.547 119.862 120.400 0.015 0.000 2.398 136 D HA 0.032 4.679 4.640 0.011 0.000 0.210 136 D C 0.137 176.466 176.300 0.047 0.000 1.094 136 D CA -0.159 53.857 54.000 0.025 0.000 0.839 136 D CB 0.391 41.209 40.800 0.031 0.000 0.963 136 D HN 0.352 nan 8.370 nan 0.000 0.506 137 E N 0.955 121.196 120.200 0.068 0.000 2.216 137 E HA 0.178 4.535 4.350 0.011 0.000 0.279 137 E C 0.203 176.915 176.600 0.186 0.000 0.997 137 E CA -0.726 55.736 56.400 0.104 0.000 0.817 137 E CB 1.161 30.917 29.700 0.094 0.000 1.096 137 E HN 0.047 nan 8.360 nan 0.000 0.393 138 Q N 1.117 121.013 119.800 0.161 0.000 2.500 138 Q HA 0.129 4.475 4.340 0.011 0.000 0.215 138 Q C -0.159 175.936 176.000 0.158 0.000 1.062 138 Q CA -0.380 55.543 55.803 0.200 0.000 0.996 138 Q CB 0.407 29.206 28.738 0.102 0.000 1.239 138 Q HN 0.407 nan 8.270 nan 0.000 0.578 139 L N 0.991 122.223 121.223 0.016 0.000 2.416 139 L HA 0.038 4.384 4.340 0.011 0.000 0.272 139 L C -0.295 176.415 176.870 -0.267 0.000 1.161 139 L CA 0.327 54.934 54.840 -0.389 0.000 0.845 139 L CB 0.190 41.940 42.059 -0.515 0.000 1.119 139 L HN 0.513 nan 8.230 nan 0.000 0.464 140 H N 4.672 123.467 119.070 -0.460 0.000 2.594 140 H HA 0.417 4.979 4.556 0.010 0.000 0.304 140 H C -0.540 174.286 175.328 -0.837 0.000 1.068 140 H CA -0.665 55.071 56.048 -0.520 0.000 1.308 140 H CB 0.408 29.916 29.762 -0.423 0.000 1.409 140 H HN 0.522 nan 8.280 nan 0.000 0.460 141 R N 3.614 123.579 120.500 -0.892 0.000 2.438 141 R HA 0.037 4.383 4.340 0.011 0.000 0.287 141 R C -0.163 175.662 176.300 -0.792 0.000 1.077 141 R CA -0.498 55.108 56.100 -0.823 0.000 1.034 141 R CB 0.212 30.134 30.300 -0.631 0.000 0.993 141 R HN 0.668 nan 8.270 nan 0.000 0.459 142 N N 2.303 120.551 118.700 -0.754 0.000 2.408 142 N HA 0.018 4.765 4.740 0.011 0.000 0.257 142 N C 0.677 176.061 175.510 -0.210 0.000 1.064 142 N CA -0.144 52.652 53.050 -0.424 0.000 0.952 142 N CB 0.656 38.932 38.487 -0.351 0.000 1.093 142 N HN 0.222 nan 8.380 nan 0.000 0.490 143 R N 2.540 123.002 120.500 -0.064 0.000 2.237 143 R HA 0.029 4.376 4.340 0.011 0.000 0.219 143 R C 1.353 177.667 176.300 0.023 0.000 1.080 143 R CA 0.747 56.832 56.100 -0.026 0.000 0.995 143 R CB -0.537 29.774 30.300 0.019 0.000 0.875 143 R HN 0.687 nan 8.270 nan 0.000 0.462 144 G N -0.718 108.131 108.800 0.081 0.000 2.712 144 G HA2 -0.193 3.774 3.960 0.011 0.000 0.212 144 G HA3 -0.193 3.774 3.960 0.011 0.000 0.212 144 G C 0.242 175.126 174.900 -0.027 0.000 1.142 144 G CA -0.325 44.837 45.100 0.103 0.000 0.789 144 G HN 0.245 nan 8.290 nan 0.000 0.535 145 Y N 2.364 122.541 120.300 -0.204 0.000 2.620 145 Y HA 0.304 4.860 4.550 0.010 0.000 0.330 145 Y C 0.112 175.902 175.900 -0.182 0.000 1.186 145 Y CA -0.573 57.408 58.100 -0.198 0.000 1.467 145 Y CB 0.542 38.846 38.460 -0.260 0.000 1.262 145 Y HN -0.104 nan 8.280 nan 0.000 0.550 146 R N 5.798 125.786 120.500 -0.853 0.000 2.312 146 R HA 0.082 4.428 4.340 0.011 0.000 0.310 146 R C 0.105 175.825 176.300 -0.967 0.000 1.064 146 R CA -0.416 55.132 56.100 -0.919 0.000 0.983 146 R CB 0.930 30.409 30.300 -1.368 0.000 1.139 146 R HN 0.857 nan 8.270 nan 0.000 0.536 147 D N 2.878 122.794 120.400 -0.807 0.000 2.144 147 D HA -0.145 4.502 4.640 0.011 0.000 0.200 147 D C 2.118 178.331 176.300 -0.145 0.000 0.978 147 D CA 1.838 55.624 54.000 -0.357 0.000 0.833 147 D CB 0.582 41.392 40.800 0.016 0.000 0.961 147 D HN 0.534 nan 8.370 nan 0.000 0.470 148 R N -0.012 120.397 120.500 -0.152 0.000 2.139 148 R HA -0.187 4.160 4.340 0.011 0.000 0.243 148 R C 2.424 178.728 176.300 0.007 0.000 1.145 148 R CA 1.990 58.066 56.100 -0.040 0.000 0.976 148 R CB -2.082 nan 30.300 nan 0.000 0.866 148 R HN 0.549 nan 8.270 nan 0.000 0.449 149 Y N -1.505 118.559 120.300 -0.393 0.000 2.163 149 Y HA -0.207 4.352 4.550 0.015 0.000 0.288 149 Y C 1.918 177.437 175.900 -0.636 0.000 1.136 149 Y CA 1.246 58.941 58.100 -0.676 0.000 1.147 149 Y CB 0.124 37.823 38.460 -1.269 0.000 0.987 149 Y HN 0.396 nan 8.280 nan 0.000 0.509 150 Y N -1.947 118.411 120.300 0.095 0.000 2.426 150 Y HA 0.038 4.575 4.550 -0.022 0.000 0.249 150 Y C 2.373 178.302 175.900 0.050 0.000 1.103 150 Y CA 0.108 58.246 58.100 0.063 0.000 1.256 150 Y CB -0.354 38.152 38.460 0.076 0.000 1.208 150 Y HN 0.003 nan 8.280 nan 0.000 0.519 151 S N 1.190 116.979 115.700 0.149 0.000 2.383 151 S HA -0.268 4.208 4.470 0.011 0.000 0.229 151 S C 1.278 175.922 174.600 0.074 0.000 1.030 151 S CA 1.776 60.043 58.200 0.112 0.000 1.002 151 S CB -1.032 62.215 63.200 0.078 0.000 0.829 151 S HN 0.758 nan 8.310 nan 0.000 0.467 152 N N 0.147 118.878 118.700 0.052 0.000 2.235 152 N HA 0.295 5.041 4.740 0.011 0.000 0.209 152 N C -0.311 175.217 175.510 0.031 0.000 1.122 152 N CA -0.400 52.668 53.050 0.030 0.000 0.845 152 N CB 0.015 38.507 38.487 0.008 0.000 1.004 152 N HN 0.342 nan 8.380 nan 0.000 0.499 153 L N 0.608 121.867 121.223 0.061 0.000 2.346 153 L HA 0.560 4.906 4.340 0.011 0.000 0.276 153 L C -0.193 176.709 176.870 0.054 0.000 1.006 153 L CA -0.704 54.171 54.840 0.058 0.000 0.817 153 L CB 1.577 43.694 42.059 0.097 0.000 1.272 153 L HN 0.171 nan 8.230 nan 0.000 0.421 154 D N 2.672 123.082 120.400 0.016 0.000 2.506 154 D HA 0.684 5.331 4.640 0.011 0.000 0.254 154 D C 0.001 176.276 176.300 -0.041 0.000 1.089 154 D CA -0.751 53.246 54.000 -0.005 0.000 1.050 154 D CB 1.615 42.408 40.800 -0.012 0.000 1.221 154 D HN 0.623 nan 8.370 nan 0.000 0.589 155 I N -2.615 117.917 120.570 -0.063 0.000 2.882 155 I HA 0.569 4.745 4.170 0.011 0.000 0.286 155 I C 0.847 176.853 176.117 -0.185 0.000 1.139 155 I CA -0.823 60.400 61.300 -0.129 0.000 1.379 155 I CB 0.836 38.773 38.000 -0.104 0.000 1.410 155 I HN 0.504 nan 8.210 nan 0.000 0.594 156 A N 4.886 127.490 122.820 -0.360 0.000 2.477 156 A HA 0.474 4.801 4.320 0.011 0.000 0.246 156 A C -2.224 175.223 177.584 -0.229 0.000 1.078 156 A CA -1.080 50.725 52.037 -0.387 0.000 0.770 156 A CB -0.857 17.645 19.000 -0.829 0.000 1.011 156 A HN 0.683 nan 8.150 nan 0.000 0.494 157 P HA 0.218 nan 4.420 nan 0.000 0.269 157 P C 0.860 178.108 177.300 -0.085 0.000 1.215 157 P CA 0.463 63.515 63.100 -0.080 0.000 0.780 157 P CB 0.734 32.397 31.700 -0.061 0.000 0.898 158 A N 2.822 125.571 122.820 -0.119 0.000 1.978 158 A HA -0.199 4.127 4.320 0.011 0.000 0.220 158 A C 2.148 179.229 177.584 -0.839 0.000 1.170 158 A CA 2.219 54.085 52.037 -0.284 0.000 0.636 158 A CB -1.680 17.216 19.000 -0.173 0.000 0.810 158 A HN 0.572 nan 8.150 nan 0.000 0.448 159 A N 0.308 122.781 122.820 -0.579 0.000 1.903 159 A HA -0.274 4.052 4.320 0.011 0.000 0.219 159 A C 1.711 179.100 177.584 -0.326 0.000 1.191 159 A CA 2.251 54.009 52.037 -0.465 0.000 0.638 159 A CB -0.751 18.216 19.000 -0.055 0.000 0.823 159 A HN 0.492 nan 8.150 nan 0.000 0.451 160 D N -0.865 119.453 120.400 -0.138 0.000 2.224 160 D HA 0.048 4.694 4.640 0.011 0.000 0.205 160 D C 1.957 178.294 176.300 0.062 0.000 0.965 160 D CA 1.156 55.171 54.000 0.024 0.000 0.852 160 D CB -0.445 40.417 40.800 0.103 0.000 0.947 160 D HN 0.449 nan 8.370 nan 0.000 0.494 161 G N -0.447 108.372 108.800 0.031 0.000 2.511 161 G HA2 -0.221 3.746 3.960 0.011 0.000 0.217 161 G HA3 -0.221 3.746 3.960 0.011 0.000 0.217 161 G C 0.958 175.769 174.900 -0.148 0.000 1.133 161 G CA 0.142 45.178 45.100 -0.106 0.000 0.792 161 G HN 0.206 nan 8.290 nan 0.000 0.539 162 Y N 1.390 121.627 120.300 -0.104 0.000 2.207 162 Y HA -0.062 4.498 4.550 0.017 0.000 0.287 162 Y C 2.876 178.750 175.900 -0.043 0.000 1.156 162 Y CA 0.388 58.438 58.100 -0.083 0.000 1.182 162 Y CB -0.966 37.330 38.460 -0.274 0.000 0.979 162 Y HN 0.193 nan 8.280 nan 0.000 0.521 163 G N -0.644 108.095 108.800 -0.102 0.000 2.509 163 G HA2 -0.097 3.870 3.960 0.011 0.000 0.218 163 G HA3 -0.097 3.870 3.960 0.011 0.000 0.218 163 G C 1.260 176.248 174.900 0.147 0.000 1.124 163 G CA 0.512 45.681 45.100 0.114 0.000 0.776 163 G HN 0.414 nan 8.290 nan 0.000 0.547 164 L N 0.339 121.581 121.223 0.032 0.000 2.769 164 L HA 0.352 4.698 4.340 0.011 0.000 0.240 164 L C 2.685 179.524 176.870 -0.051 0.000 1.163 164 L CA 0.123 54.951 54.840 -0.021 0.000 0.962 164 L CB 0.350 42.309 42.059 -0.167 0.000 1.258 164 L HN 0.177 nan 8.230 nan 0.000 0.513 165 A N 0.677 123.479 122.820 -0.031 0.000 1.908 165 A HA -0.004 4.323 4.320 0.011 0.000 0.218 165 A C 1.903 179.243 177.584 -0.406 0.000 1.181 165 A CA 1.317 53.157 52.037 -0.328 0.000 0.627 165 A CB -0.812 17.873 19.000 -0.525 0.000 0.818 165 A HN 0.540 nan 8.150 nan 0.000 0.445 166 G N -1.768 107.001 108.800 -0.050 0.000 2.295 166 G HA2 -0.235 3.731 3.960 0.011 0.000 0.287 166 G HA3 -0.235 3.731 3.960 0.011 0.000 0.287 166 G C -0.082 174.820 174.900 0.003 0.000 1.055 166 G CA 0.188 45.345 45.100 0.094 0.000 0.922 166 G HN 0.314 nan 8.290 nan 0.000 0.503 167 F N 0.158 120.060 119.950 -0.080 0.000 2.539 167 F HA 0.390 4.926 4.527 0.017 0.000 0.340 167 F C -0.992 174.877 175.800 0.116 0.000 1.185 167 F CA -1.787 55.919 58.000 -0.490 0.000 1.333 167 F CB -0.001 38.188 39.000 -1.353 0.000 1.152 167 F HN -0.034 nan 8.300 nan 0.000 0.602 168 P HA 0.031 nan 4.420 nan 0.000 0.266 168 P C -2.072 175.459 177.300 0.385 0.000 1.195 168 P CA -0.804 62.476 63.100 0.300 0.000 0.768 168 P CB 0.129 31.978 31.700 0.247 0.000 0.838 169 P HA -0.190 nan 4.420 nan 0.000 0.218 169 P C 0.464 177.877 177.300 0.189 0.000 1.147 169 P CA 1.628 64.815 63.100 0.146 0.000 0.827 169 P CB -0.012 31.717 31.700 0.047 0.000 0.778 170 E N -2.876 117.429 120.200 0.174 0.000 2.496 170 E HA 0.048 4.405 4.350 0.011 0.000 0.200 170 E C 0.007 176.644 176.600 0.061 0.000 1.016 170 E CA -0.295 56.167 56.400 0.105 0.000 0.962 170 E CB -0.248 29.478 29.700 0.043 0.000 1.071 170 E HN 0.387 nan 8.360 nan 0.000 0.457 171 H N 0.293 119.366 119.070 0.005 0.000 2.707 171 H HA 0.003 4.567 4.556 0.013 0.000 0.359 171 H C 1.655 176.761 175.328 -0.369 0.000 1.113 171 H CA 0.292 56.164 56.048 -0.293 0.000 1.422 171 H CB 0.795 30.203 29.762 -0.591 0.000 1.443 171 H HN -0.086 nan 8.280 nan 0.000 0.591 172 R N 2.124 122.252 120.500 -0.620 0.000 2.316 172 R HA 0.125 4.472 4.340 0.011 0.000 0.202 172 R C 1.552 177.590 176.300 -0.436 0.000 1.029 172 R CA 0.723 56.582 56.100 -0.401 0.000 1.018 172 R CB -1.403 28.688 30.300 -0.348 0.000 0.888 172 R HN 0.625 nan 8.270 nan 0.000 0.471 173 A N 0.161 122.500 122.820 -0.802 0.000 2.016 173 A HA 0.138 4.464 4.320 0.011 0.000 0.217 173 A C 1.830 179.128 177.584 -0.478 0.000 1.162 173 A CA 0.680 52.065 52.037 -1.086 0.000 0.662 173 A CB -0.801 16.619 19.000 -2.634 0.000 0.812 173 A HN 0.738 nan 8.150 nan 0.000 0.450 174 W N -0.842 120.337 121.300 -0.201 0.000 2.699 174 W HA 0.074 4.738 4.660 0.006 0.000 0.249 174 W C 2.153 178.675 176.519 0.004 0.000 1.280 174 W CA 0.461 57.806 57.345 -0.000 0.000 1.345 174 W CB 0.153 29.611 29.460 -0.003 0.000 1.128 174 W HN 0.153 nan 8.180 nan 0.000 0.642 175 R N 0.320 120.907 120.500 0.144 0.000 2.280 175 R HA 0.091 4.438 4.340 0.011 0.000 0.195 175 R C 0.055 176.402 176.300 0.078 0.000 0.935 175 R CA 0.634 56.785 56.100 0.085 0.000 1.033 175 R CB 0.128 30.443 30.300 0.026 0.000 0.964 175 R HN 0.113 nan 8.270 nan 0.000 0.489 176 E N -0.394 119.884 120.200 0.130 0.000 2.299 176 E HA 0.204 4.561 4.350 0.011 0.000 0.260 176 E C -0.857 175.846 176.600 0.172 0.000 0.944 176 E CA -0.935 55.558 56.400 0.156 0.000 0.815 176 E CB 1.147 30.985 29.700 0.230 0.000 1.252 176 E HN -0.036 nan 8.360 nan 0.000 0.418 177 E N 1.901 122.140 120.200 0.066 0.000 2.354 177 E HA 0.074 4.431 4.350 0.011 0.000 0.269 177 E C -1.752 174.626 176.600 -0.370 0.000 1.036 177 E CA -1.514 54.845 56.400 -0.069 0.000 0.876 177 E CB 0.664 30.340 29.700 -0.040 0.000 1.009 177 E HN 0.306 nan 8.360 nan 0.000 0.416 178 P HA 0.088 nan 4.420 nan 0.000 0.268 178 P C 0.724 177.879 177.300 -0.241 0.000 1.329 178 P CA 0.140 62.962 63.100 -0.463 0.000 0.899 178 P CB 0.214 31.453 31.700 -0.770 0.000 1.378 179 W N -0.065 121.226 121.300 -0.016 0.000 2.467 179 W HA 0.072 4.736 4.660 0.006 0.000 0.275 179 W C 1.881 178.645 176.519 0.409 0.000 1.239 179 W CA 0.064 57.533 57.345 0.207 0.000 1.266 179 W CB -0.894 28.541 29.460 -0.041 0.000 1.112 179 W HN -0.003 nan 8.180 nan 0.000 0.576 180 I N 0.631 121.417 120.570 0.360 0.000 2.399 180 I HA -0.352 3.824 4.170 0.011 0.000 0.254 180 I C 2.361 178.497 176.117 0.032 0.000 1.146 180 I CA 1.594 62.994 61.300 0.166 0.000 1.412 180 I CB -0.226 37.732 38.000 -0.070 0.000 1.076 180 I HN -0.035 nan 8.210 nan 0.000 0.432 181 H N -0.374 118.780 119.070 0.139 0.000 2.524 181 H HA 0.008 4.570 4.556 0.010 0.000 0.282 181 H C 0.849 176.050 175.328 -0.210 0.000 1.016 181 H CA 1.025 57.031 56.048 -0.070 0.000 1.270 181 H CB -0.032 29.625 29.762 -0.174 0.000 1.394 181 H HN 0.598 nan 8.280 nan 0.000 0.568 182 H N -0.824 118.446 119.070 0.334 0.000 2.674 182 H HA 0.392 4.956 4.556 0.013 0.000 0.274 182 H C 0.533 175.920 175.328 0.098 0.000 1.121 182 H CA -0.115 56.097 56.048 0.274 0.000 1.132 182 H CB 0.676 30.680 29.762 0.404 0.000 1.606 182 H HN 0.098 nan 8.280 nan 0.000 0.558 183 A N 3.602 126.496 122.820 0.123 0.000 2.450 183 A HA 0.267 4.593 4.320 0.011 0.000 0.255 183 A C -1.757 175.571 177.584 -0.427 0.000 1.096 183 A CA -0.972 50.865 52.037 -0.333 0.000 0.778 183 A CB 0.138 19.151 19.000 0.022 0.000 1.031 183 A HN 0.072 nan 8.150 nan 0.000 0.494 184 P HA 0.208 nan 4.420 nan 0.000 0.270 184 P C -2.704 174.434 177.300 -0.270 0.000 1.223 184 P CA -1.257 61.604 63.100 -0.399 0.000 0.785 184 P CB -0.439 31.003 31.700 -0.429 0.000 0.923 185 P HA -0.000 nan 4.420 nan 0.000 0.260 185 P C 0.955 178.198 177.300 -0.094 0.000 1.185 185 P CA 1.130 64.168 63.100 -0.103 0.000 0.763 185 P CB -0.208 31.449 31.700 -0.071 0.000 0.776 186 G N 2.181 110.938 108.800 -0.071 0.000 2.232 186 G HA2 -0.215 3.752 3.960 0.011 0.000 0.226 186 G HA3 -0.215 3.752 3.960 0.011 0.000 0.226 186 G C 0.467 175.345 174.900 -0.037 0.000 0.996 186 G CA 0.098 45.170 45.100 -0.047 0.000 0.626 186 G HN 0.581 nan 8.290 nan 0.000 0.509 187 S N 0.000 115.658 115.700 -0.069 0.000 2.498 187 S HA 0.000 4.476 4.470 0.011 0.000 0.327 187 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 187 S CB 0.000 63.099 63.200 -0.169 0.000 0.593 187 S HN 0.000 nan 8.310 nan 0.000 0.517