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 3opy_1_J DATA FIRST_RESID 5 DATA SEQUENCE DSIIRDLERE NVGPEFGEFL NTLQTDLNSE KPPIEQVKSQ LETHFNLAHE DATA SEQUENCE TQEFSRKNDN APVDKLLTNY YNNYEVNVLE FVLQMGFSRD LSIPLNVWFV DATA SEQUENCE LDMISQLSTS KQDLPLDYYL VLNNSQTGKY SDFVRYLIYE AVGAEIHXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XLANRGPIRG NVGAGDRKIT FHLLCKKTAR DATA SEQUENCE MILVGDDRET DFEMSDRSFV TLLLDYYQRV GTTKKIDLLL LTNNFDTNMN DATA SEQUENCE NKLQQLKILE SLNMLKSNCY VLDYQITVDQ VTANFNSYVE GIPAFRRHEI DATA SEQUENCE ANFLKKRKTP KNADELIFKY VGRWNICYQK KFHQGNISIH QISGYLD 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.243 176.300 -0.095 0.000 2.045 5 D CA 0.000 53.913 54.000 -0.144 0.000 0.868 5 D CB 0.000 40.739 40.800 -0.102 0.000 0.688 6 S N 1.539 117.184 115.700 -0.092 0.000 2.387 6 S HA -0.159 4.311 4.470 0.000 0.000 0.230 6 S C 2.253 176.821 174.600 -0.054 0.000 1.035 6 S CA 1.451 59.613 58.200 -0.063 0.000 1.014 6 S CB -0.600 62.565 63.200 -0.059 0.000 0.836 6 S HN 0.426 nan 8.310 nan 0.000 0.466 7 I N 1.753 122.284 120.570 -0.064 0.000 2.208 7 I HA -0.198 3.972 4.170 0.000 0.000 0.245 7 I C 2.235 178.350 176.117 -0.004 0.000 1.097 7 I CA 1.360 62.642 61.300 -0.029 0.000 1.363 7 I CB -0.639 37.353 38.000 -0.012 0.000 1.051 7 I HN 0.239 nan 8.210 nan 0.000 0.413 8 I N 0.436 121.004 120.570 -0.003 0.000 2.335 8 I HA -0.268 3.902 4.170 0.000 0.000 0.251 8 I C 2.680 178.801 176.117 0.007 0.000 1.129 8 I CA 1.401 62.717 61.300 0.026 0.000 1.402 8 I CB -0.434 37.581 38.000 0.024 0.000 1.069 8 I HN 0.174 nan 8.210 nan 0.000 0.424 9 R N 0.619 121.111 120.500 -0.014 0.000 2.062 9 R HA -0.107 4.233 4.340 0.000 0.000 0.229 9 R C 1.879 178.159 176.300 -0.033 0.000 1.128 9 R CA 1.433 57.521 56.100 -0.020 0.000 0.960 9 R CB -0.542 29.744 30.300 -0.024 0.000 0.855 9 R HN 0.328 nan 8.270 nan 0.000 0.432 10 D N 1.366 121.741 120.400 -0.043 0.000 2.133 10 D HA -0.177 4.463 4.640 0.000 0.000 0.195 10 D C 2.051 178.295 176.300 -0.093 0.000 0.997 10 D CA 1.163 55.124 54.000 -0.065 0.000 0.840 10 D CB -0.323 40.439 40.800 -0.064 0.000 0.947 10 D HN 0.170 nan 8.370 nan 0.000 0.452 11 L N 0.685 121.857 121.223 -0.085 0.000 1.994 11 L HA -0.185 4.155 4.340 0.000 0.000 0.208 11 L C 2.987 179.798 176.870 -0.098 0.000 1.071 11 L CA 2.006 56.768 54.840 -0.129 0.000 0.745 11 L CB -0.904 41.112 42.059 -0.072 0.000 0.892 11 L HN 0.099 nan 8.230 nan 0.000 0.431 12 E N 0.452 120.628 120.200 -0.040 0.000 2.118 12 E HA -0.283 4.067 4.350 0.000 0.000 0.195 12 E C 2.214 178.789 176.600 -0.042 0.000 0.992 12 E CA 1.675 58.062 56.400 -0.023 0.000 0.804 12 E CB -0.638 29.060 29.700 -0.003 0.000 0.741 12 E HN 0.413 nan 8.360 nan 0.000 0.458 13 R N -0.167 120.301 120.500 -0.054 0.000 2.148 13 R HA -0.008 4.332 4.340 0.000 0.000 0.227 13 R C 1.465 177.716 176.300 -0.082 0.000 1.103 13 R CA 1.148 57.212 56.100 -0.059 0.000 0.983 13 R CB 0.309 30.574 30.300 -0.057 0.000 0.874 13 R HN 0.319 nan 8.270 nan 0.000 0.451 14 E N 0.072 120.202 120.200 -0.116 0.000 2.349 14 E HA 0.033 4.383 4.350 0.000 0.000 0.201 14 E C -0.302 176.207 176.600 -0.151 0.000 1.087 14 E CA -0.167 56.141 56.400 -0.153 0.000 1.128 14 E CB 0.334 29.902 29.700 -0.220 0.000 1.188 14 E HN 0.185 nan 8.360 nan 0.000 0.445 15 N N -0.485 118.157 118.700 -0.097 0.000 2.809 15 N HA -0.200 4.540 4.740 0.000 0.000 0.244 15 N C -0.191 175.289 175.510 -0.050 0.000 1.018 15 N CA 0.755 53.767 53.050 -0.064 0.000 0.917 15 N CB -0.938 37.516 38.487 -0.056 0.000 1.130 15 N HN 0.024 nan 8.380 nan 0.000 0.591 16 V N 0.654 120.505 119.914 -0.106 0.000 2.694 16 V HA 0.241 4.361 4.120 0.000 0.000 0.306 16 V C 1.733 177.878 176.094 0.085 0.000 1.054 16 V CA 0.562 62.811 62.300 -0.085 0.000 1.161 16 V CB 0.559 32.166 31.823 -0.360 0.000 0.916 16 V HN 0.368 nan 8.190 nan 0.000 0.490 17 G N 5.997 114.944 108.800 0.246 0.000 2.491 17 G HA2 0.201 4.161 3.960 0.000 0.000 0.238 17 G HA3 0.201 4.161 3.960 0.000 0.000 0.238 17 G C -0.968 174.115 174.900 0.304 0.000 1.277 17 G CA -0.562 44.695 45.100 0.262 0.000 0.851 17 G HN 0.665 nan 8.290 nan 0.000 0.573 18 P HA -0.103 nan 4.420 nan 0.000 0.220 18 P C 1.104 178.527 177.300 0.205 0.000 1.148 18 P CA 0.968 64.172 63.100 0.173 0.000 0.803 18 P CB 0.337 32.102 31.700 0.108 0.000 0.782 19 E N 0.059 120.360 120.200 0.168 0.000 2.136 19 E HA -0.228 4.122 4.350 0.000 0.000 0.208 19 E C 1.792 178.470 176.600 0.130 0.000 1.035 19 E CA 1.606 58.076 56.400 0.115 0.000 0.838 19 E CB -1.547 28.137 29.700 -0.028 0.000 0.748 19 E HN 0.345 nan 8.360 nan 0.000 0.459 20 F N 0.212 120.327 119.950 0.275 0.000 2.051 20 F HA -0.045 4.482 4.527 0.001 0.000 0.296 20 F C 2.655 178.660 175.800 0.341 0.000 1.122 20 F CA 1.395 59.542 58.000 0.244 0.000 1.201 20 F CB -1.122 37.811 39.000 -0.112 0.000 0.978 20 F HN 0.166 nan 8.300 nan 0.000 0.472 21 G N -0.474 108.567 108.800 0.402 0.000 2.450 21 G HA2 -0.225 3.735 3.960 0.000 0.000 0.220 21 G HA3 -0.225 3.735 3.960 0.000 0.000 0.220 21 G C 1.475 176.495 174.900 0.200 0.000 1.130 21 G CA 0.968 46.225 45.100 0.263 0.000 0.760 21 G HN 0.397 nan 8.290 nan 0.000 0.557 22 E N -0.690 119.626 120.200 0.194 0.000 2.152 22 E HA -0.021 4.329 4.350 0.000 0.000 0.192 22 E C 1.986 178.651 176.600 0.109 0.000 0.983 22 E CA 0.325 56.815 56.400 0.151 0.000 0.818 22 E CB -0.176 29.637 29.700 0.188 0.000 0.758 22 E HN 0.544 nan 8.360 nan 0.000 0.467 23 F N 1.391 121.256 119.950 -0.141 0.000 2.146 23 F HA -0.109 4.418 4.527 -0.000 0.000 0.298 23 F C 1.821 177.621 175.800 0.000 0.000 1.096 23 F CA 0.911 58.710 58.000 -0.334 0.000 1.275 23 F CB 0.108 38.892 39.000 -0.360 0.000 1.008 23 F HN -0.096 nan 8.300 nan 0.000 0.480 24 L N 0.290 121.579 121.223 0.110 0.000 2.642 24 L HA -0.196 4.144 4.340 0.000 0.000 0.236 24 L C 1.249 178.102 176.870 -0.028 0.000 1.169 24 L CA 1.073 55.943 54.840 0.051 0.000 0.851 24 L CB -0.951 41.184 42.059 0.127 0.000 0.968 24 L HN 0.355 nan 8.230 nan 0.000 0.453 25 N N -0.927 117.745 118.700 -0.048 0.000 2.420 25 N HA -0.099 4.641 4.740 0.000 0.000 0.185 25 N C 1.845 177.314 175.510 -0.068 0.000 1.033 25 N CA 1.102 54.131 53.050 -0.035 0.000 0.879 25 N CB 0.132 38.618 38.487 -0.001 0.000 1.071 25 N HN 0.222 nan 8.380 nan 0.000 0.437 26 T N -0.295 114.197 114.554 -0.104 0.000 3.072 26 T HA 0.018 4.368 4.350 0.000 0.000 0.266 26 T C 0.727 175.287 174.700 -0.233 0.000 1.127 26 T CA 0.160 62.195 62.100 -0.109 0.000 1.107 26 T CB -0.167 68.694 68.868 -0.012 0.000 0.910 26 T HN 0.009 nan 8.240 nan 0.000 0.513 27 L N 2.418 123.400 121.223 -0.401 0.000 2.315 27 L HA 0.574 4.914 4.340 0.000 0.000 0.283 27 L C -0.228 176.537 176.870 -0.175 0.000 1.089 27 L CA 0.364 54.933 54.840 -0.452 0.000 0.833 27 L CB -0.216 41.441 42.059 -0.670 0.000 1.170 27 L HN 0.657 nan 8.230 nan 0.000 0.442 28 Q N 2.585 122.305 119.800 -0.134 0.000 2.378 28 Q HA 0.475 4.815 4.340 0.000 0.000 0.262 28 Q C -0.475 175.484 176.000 -0.069 0.000 0.978 28 Q CA -0.566 55.193 55.803 -0.073 0.000 0.918 28 Q CB 1.231 29.944 28.738 -0.042 0.000 1.415 28 Q HN 0.715 nan 8.270 nan 0.000 0.409 29 T N -1.677 112.834 114.554 -0.071 0.000 2.882 29 T HA 0.601 4.951 4.350 0.000 0.000 0.287 29 T C 0.961 175.632 174.700 -0.049 0.000 0.992 29 T CA 0.426 62.486 62.100 -0.066 0.000 1.076 29 T CB 1.073 69.887 68.868 -0.091 0.000 0.961 29 T HN 1.065 nan 8.240 nan 0.000 0.490 30 D N 0.820 121.196 120.400 -0.040 0.000 2.317 30 D HA 0.326 4.966 4.640 0.000 0.000 0.211 30 D C 2.439 178.718 176.300 -0.035 0.000 0.966 30 D CA 1.607 55.588 54.000 -0.031 0.000 0.876 30 D CB -0.859 39.928 40.800 -0.022 0.000 0.927 30 D HN 1.502 nan 8.370 nan 0.000 0.519 31 L N -0.492 120.703 121.223 -0.046 0.000 3.437 31 L HA -0.459 3.881 4.340 0.000 0.000 0.069 31 L C 2.466 179.311 176.870 -0.042 0.000 4.438 31 L CA 4.157 58.966 54.840 -0.051 0.000 0.479 31 L CB -2.514 39.512 42.059 -0.055 0.000 3.549 31 L HN 1.233 nan 8.230 nan 0.000 0.729 32 N N 0.554 119.234 118.700 -0.033 0.000 2.192 32 N HA 0.159 4.899 4.740 0.000 0.000 0.188 32 N C 1.480 176.976 175.510 -0.025 0.000 1.013 32 N CA 2.769 55.802 53.050 -0.027 0.000 0.863 32 N CB -0.855 37.619 38.487 -0.022 0.000 0.990 32 N HN 2.681 nan 8.380 nan 0.000 0.430 33 S N -1.668 114.018 115.700 -0.024 0.000 2.563 33 S HA 0.401 4.871 4.470 0.000 0.000 0.284 33 S C 1.388 175.975 174.600 -0.023 0.000 1.331 33 S CA 0.571 58.758 58.200 -0.021 0.000 1.047 33 S CB 0.690 63.879 63.200 -0.019 0.000 0.859 33 S HN 0.843 nan 8.310 nan 0.000 0.514 34 E N 1.955 122.144 120.200 -0.018 0.000 2.160 34 E HA -0.141 4.209 4.350 0.000 0.000 0.195 34 E C 0.895 177.483 176.600 -0.021 0.000 0.991 34 E CA 1.652 58.041 56.400 -0.018 0.000 0.810 34 E CB -0.483 29.209 29.700 -0.013 0.000 0.742 34 E HN 0.832 nan 8.360 nan 0.000 0.466 35 K N 1.728 122.117 120.400 -0.019 0.000 2.379 35 K HA 0.120 4.440 4.320 0.000 0.000 0.284 35 K C -2.527 174.054 176.600 -0.031 0.000 1.044 35 K CA -1.913 54.363 56.287 -0.020 0.000 0.974 35 K CB 0.946 33.439 32.500 -0.011 0.000 0.962 35 K HN 0.114 nan 8.250 nan 0.000 0.474 36 P HA 0.047 nan 4.420 nan 0.000 0.271 36 P C -2.382 174.880 177.300 -0.063 0.000 1.216 36 P CA -1.382 61.685 63.100 -0.055 0.000 0.771 36 P CB 0.853 32.517 31.700 -0.060 0.000 0.864 37 P HA -0.243 nan 4.420 nan 0.000 0.219 37 P C 1.634 178.879 177.300 -0.093 0.000 1.158 37 P CA 1.185 64.233 63.100 -0.088 0.000 0.895 37 P CB -0.309 31.322 31.700 -0.114 0.000 0.792 38 I N -0.398 120.105 120.570 -0.112 0.000 2.145 38 I HA -0.292 3.878 4.170 0.000 0.000 0.244 38 I C 2.067 178.125 176.117 -0.099 0.000 1.075 38 I CA 2.009 63.231 61.300 -0.130 0.000 1.332 38 I CB -0.452 37.453 38.000 -0.158 0.000 1.033 38 I HN -0.178 nan 8.210 nan 0.000 0.410 39 E N 0.155 120.310 120.200 -0.075 0.000 2.106 39 E HA -0.211 4.139 4.350 0.000 0.000 0.192 39 E C 2.168 178.772 176.600 0.006 0.000 0.984 39 E CA 1.267 57.644 56.400 -0.038 0.000 0.806 39 E CB -0.132 29.548 29.700 -0.034 0.000 0.750 39 E HN 0.642 nan 8.360 nan 0.000 0.458 40 Q N -0.408 119.389 119.800 -0.004 0.000 1.967 40 Q HA -0.139 4.201 4.340 0.000 0.000 0.202 40 Q C 2.306 178.339 176.000 0.054 0.000 0.985 40 Q CA 1.686 57.500 55.803 0.018 0.000 0.839 40 Q CB -0.537 28.195 28.738 -0.010 0.000 0.906 40 Q HN 0.289 nan 8.270 nan 0.000 0.423 41 V N 1.047 120.979 119.914 0.030 0.000 2.324 41 V HA -0.361 3.759 4.120 0.000 0.000 0.250 41 V C 2.152 178.355 176.094 0.182 0.000 1.060 41 V CA 2.272 64.624 62.300 0.087 0.000 1.042 41 V CB -0.319 31.510 31.823 0.009 0.000 0.650 41 V HN 0.307 nan 8.190 nan 0.000 0.450 42 K N 0.522 120.987 120.400 0.109 0.000 2.009 42 K HA -0.175 4.145 4.320 0.000 0.000 0.210 42 K C 2.411 179.198 176.600 0.311 0.000 1.049 42 K CA 2.103 58.490 56.287 0.167 0.000 0.929 42 K CB -0.392 32.111 32.500 0.005 0.000 0.714 42 K HN 0.776 nan 8.250 nan 0.000 0.440 43 S N 0.079 115.913 115.700 0.223 0.000 2.423 43 S HA -0.187 4.283 4.470 0.000 0.000 0.231 43 S C 1.988 176.718 174.600 0.218 0.000 1.014 43 S CA 0.999 59.325 58.200 0.210 0.000 0.965 43 S CB -0.227 63.057 63.200 0.139 0.000 0.785 43 S HN 0.319 nan 8.310 nan 0.000 0.495 44 Q N 0.581 120.535 119.800 0.257 0.000 2.167 44 Q HA 0.172 4.512 4.340 0.000 0.000 0.202 44 Q C 2.160 178.440 176.000 0.466 0.000 0.970 44 Q CA 1.130 57.144 55.803 0.352 0.000 0.855 44 Q CB -0.307 28.638 28.738 0.346 0.000 0.911 44 Q HN 0.547 nan 8.270 nan 0.000 0.438 45 L N 0.369 121.835 121.223 0.405 0.000 2.046 45 L HA -0.217 4.123 4.340 0.000 0.000 0.208 45 L C 2.202 179.190 176.870 0.197 0.000 1.077 45 L CA 1.273 56.230 54.840 0.196 0.000 0.747 45 L CB -0.239 42.004 42.059 0.306 0.000 0.896 45 L HN 0.305 nan 8.230 nan 0.000 0.432 46 E N -0.779 119.529 120.200 0.181 0.000 2.085 46 E HA -0.199 4.151 4.350 0.000 0.000 0.194 46 E C 1.981 178.621 176.600 0.067 0.000 0.994 46 E CA 1.901 58.335 56.400 0.057 0.000 0.801 46 E CB -0.067 29.645 29.700 0.020 0.000 0.743 46 E HN 0.529 nan 8.360 nan 0.000 0.453 47 T N -0.243 114.373 114.554 0.103 0.000 2.588 47 T HA -0.209 4.141 4.350 0.000 0.000 0.261 47 T C 1.771 176.492 174.700 0.035 0.000 1.069 47 T CA 1.744 63.890 62.100 0.075 0.000 1.172 47 T CB -0.703 68.227 68.868 0.103 0.000 0.863 47 T HN 0.333 nan 8.240 nan 0.000 0.408 48 H N 0.347 119.384 119.070 -0.056 0.000 2.321 48 H HA -0.105 4.451 4.556 -0.000 0.000 0.295 48 H C 1.396 176.468 175.328 -0.427 0.000 1.102 48 H CA 1.831 57.724 56.048 -0.259 0.000 1.266 48 H CB -0.294 29.250 29.762 -0.363 0.000 1.363 48 H HN 0.351 nan 8.280 nan 0.000 0.492 49 F N -0.314 119.625 119.950 -0.020 0.000 2.765 49 F HA 0.170 4.697 4.527 0.000 0.000 0.302 49 F C 0.938 176.677 175.800 -0.102 0.000 1.111 49 F CA 0.097 58.040 58.000 -0.096 0.000 1.359 49 F CB 0.008 38.924 39.000 -0.139 0.000 1.097 49 F HN 0.115 nan 8.300 nan 0.000 0.577 50 N N 1.500 120.224 118.700 0.040 0.000 2.714 50 N HA -0.203 4.537 4.740 0.000 0.000 0.252 50 N C 0.168 175.678 175.510 0.000 0.000 1.014 50 N CA 0.332 53.384 53.050 0.005 0.000 0.735 50 N CB -1.176 37.300 38.487 -0.020 0.000 0.924 50 N HN 0.333 nan 8.380 nan 0.000 0.540 51 L N -0.623 120.582 121.223 -0.031 0.000 2.718 51 L HA 0.085 4.425 4.340 0.000 0.000 0.242 51 L C 1.957 178.733 176.870 -0.157 0.000 1.203 51 L CA 0.265 55.035 54.840 -0.115 0.000 1.011 51 L CB -0.184 41.741 42.059 -0.224 0.000 1.250 51 L HN 0.299 nan 8.230 nan 0.000 0.437 52 A N -0.608 122.169 122.820 -0.072 0.000 1.887 52 A HA -0.159 4.161 4.320 0.000 0.000 0.212 52 A C 2.115 179.682 177.584 -0.028 0.000 1.198 52 A CA 0.867 52.865 52.037 -0.066 0.000 0.628 52 A CB -0.354 18.631 19.000 -0.025 0.000 0.847 52 A HN 0.485 nan 8.150 nan 0.000 0.449 53 H N -0.266 118.769 119.070 -0.059 0.000 2.299 53 H HA -0.071 4.484 4.556 -0.000 0.000 0.302 53 H C 2.085 177.395 175.328 -0.030 0.000 1.078 53 H CA 1.981 58.007 56.048 -0.037 0.000 1.323 53 H CB -0.070 29.676 29.762 -0.027 0.000 1.381 53 H HN 0.552 nan 8.280 nan 0.000 0.498 54 E N -0.747 119.525 120.200 0.120 0.000 2.085 54 E HA -0.187 4.163 4.350 0.000 0.000 0.194 54 E C 1.845 178.457 176.600 0.021 0.000 0.994 54 E CA 1.790 58.228 56.400 0.063 0.000 0.801 54 E CB 0.030 29.745 29.700 0.025 0.000 0.743 54 E HN 0.548 nan 8.360 nan 0.000 0.453 55 T N 0.803 115.327 114.554 -0.050 0.000 2.708 55 T HA -0.179 4.171 4.350 0.000 0.000 0.266 55 T C 1.871 176.555 174.700 -0.027 0.000 1.037 55 T CA 1.380 63.452 62.100 -0.046 0.000 1.146 55 T CB -0.251 68.456 68.868 -0.268 0.000 0.865 55 T HN 0.257 nan 8.240 nan 0.000 0.435 56 Q N 0.380 120.125 119.800 -0.093 0.000 2.030 56 Q HA -0.160 4.180 4.340 0.000 0.000 0.204 56 Q C 2.595 178.531 176.000 -0.108 0.000 0.986 56 Q CA 1.220 56.954 55.803 -0.115 0.000 0.843 56 Q CB -0.107 28.533 28.738 -0.163 0.000 0.904 56 Q HN 0.429 nan 8.270 nan 0.000 0.420 57 E N 0.332 120.449 120.200 -0.138 0.000 2.038 57 E HA -0.186 4.164 4.350 0.000 0.000 0.195 57 E C 1.712 178.348 176.600 0.061 0.000 1.000 57 E CA 0.790 57.145 56.400 -0.075 0.000 0.803 57 E CB -0.488 29.169 29.700 -0.071 0.000 0.750 57 E HN 0.296 nan 8.360 nan 0.000 0.448 58 F N 1.720 121.636 119.950 -0.058 0.000 2.192 58 F HA -0.236 4.291 4.527 0.000 0.000 0.301 58 F C 2.484 178.285 175.800 0.002 0.000 1.079 58 F CA 1.596 59.582 58.000 -0.023 0.000 1.303 58 F CB -0.604 38.383 39.000 -0.022 0.000 1.024 58 F HN -0.052 nan 8.300 nan 0.000 0.494 59 S N -0.001 115.625 115.700 -0.122 0.000 2.336 59 S HA -0.111 4.359 4.470 0.000 0.000 0.216 59 S C 2.355 176.909 174.600 -0.078 0.000 1.032 59 S CA 0.897 58.991 58.200 -0.176 0.000 0.973 59 S CB -0.506 62.617 63.200 -0.128 0.000 0.888 59 S HN 0.490 nan 8.310 nan 0.000 0.455 60 R N 1.072 121.543 120.500 -0.048 0.000 2.143 60 R HA -0.129 4.211 4.340 0.000 0.000 0.239 60 R C 1.763 178.059 176.300 -0.006 0.000 1.126 60 R CA 2.062 58.143 56.100 -0.031 0.000 0.927 60 R CB -0.421 29.852 30.300 -0.045 0.000 0.860 60 R HN 0.366 nan 8.270 nan 0.000 0.433 61 K N 0.149 120.561 120.400 0.020 0.000 2.633 61 K HA -0.084 4.236 4.320 0.000 0.000 0.193 61 K C 0.241 176.872 176.600 0.051 0.000 1.033 61 K CA 0.749 57.061 56.287 0.042 0.000 0.980 61 K CB -0.155 32.383 32.500 0.063 0.000 0.800 61 K HN 0.322 nan 8.250 nan 0.000 0.493 62 N N 1.015 119.729 118.700 0.025 0.000 2.451 62 N HA -0.024 4.716 4.740 0.000 0.000 0.271 62 N C -1.274 174.224 175.510 -0.020 0.000 1.410 62 N CA -0.091 52.966 53.050 0.012 0.000 0.884 62 N CB 0.707 39.193 38.487 -0.003 0.000 1.332 62 N HN 0.028 nan 8.380 nan 0.000 0.498 63 D N 1.770 122.163 120.400 -0.011 0.000 2.705 63 D HA -0.228 4.412 4.640 0.000 0.000 0.240 63 D C -0.922 175.364 176.300 -0.023 0.000 1.137 63 D CA 0.580 54.571 54.000 -0.015 0.000 0.677 63 D CB -1.461 39.331 40.800 -0.012 0.000 1.049 63 D HN 0.391 nan 8.370 nan 0.000 0.427 64 N N -2.032 116.651 118.700 -0.028 0.000 2.714 64 N HA -0.219 4.521 4.740 0.000 0.000 0.252 64 N C 0.118 175.613 175.510 -0.024 0.000 1.014 64 N CA 1.133 54.165 53.050 -0.031 0.000 0.735 64 N CB -1.390 37.085 38.487 -0.020 0.000 0.924 64 N HN 0.652 nan 8.380 nan 0.000 0.540 65 A N 0.719 123.516 122.820 -0.038 0.000 2.351 65 A HA 0.478 4.798 4.320 0.000 0.000 0.257 65 A C -1.762 175.808 177.584 -0.024 0.000 1.087 65 A CA -1.049 50.990 52.037 0.004 0.000 0.798 65 A CB 0.372 19.376 19.000 0.007 0.000 1.033 65 A HN 0.021 nan 8.150 nan 0.000 0.488 66 P HA 0.180 nan 4.420 nan 0.000 0.241 66 P C 0.732 178.011 177.300 -0.035 0.000 1.780 66 P CA -0.207 62.889 63.100 -0.005 0.000 1.111 66 P CB 0.053 31.765 31.700 0.021 0.000 1.852 67 V N -0.165 119.691 119.914 -0.096 0.000 3.383 67 V HA -0.136 3.984 4.120 0.000 0.000 0.272 67 V C 1.344 177.532 176.094 0.157 0.000 1.181 67 V CA 1.702 63.944 62.300 -0.097 0.000 1.171 67 V CB -1.106 30.363 31.823 -0.589 0.000 0.800 67 V HN 0.324 nan 8.190 nan 0.000 0.515 68 D N 2.306 122.791 120.400 0.141 0.000 2.324 68 D HA -0.061 4.579 4.640 0.000 0.000 0.212 68 D C 1.331 177.652 176.300 0.034 0.000 0.984 68 D CA 0.828 54.970 54.000 0.236 0.000 0.885 68 D CB 0.069 41.011 40.800 0.237 0.000 0.996 68 D HN 0.746 nan 8.370 nan 0.000 0.505 69 K N 0.597 120.991 120.400 -0.011 0.000 3.278 69 K HA 0.333 4.653 4.320 0.000 0.000 0.200 69 K C 1.073 177.621 176.600 -0.088 0.000 1.107 69 K CA -0.338 55.917 56.287 -0.054 0.000 0.923 69 K CB 0.330 32.814 32.500 -0.027 0.000 0.787 69 K HN -0.084 nan 8.250 nan 0.000 0.481 70 L N 0.468 121.613 121.223 -0.130 0.000 2.042 70 L HA -0.206 4.134 4.340 0.000 0.000 0.210 70 L C 1.947 178.696 176.870 -0.203 0.000 1.076 70 L CA 1.581 56.291 54.840 -0.217 0.000 0.749 70 L CB -0.527 41.434 42.059 -0.163 0.000 0.893 70 L HN 0.401 nan 8.230 nan 0.000 0.432 71 L N -1.540 119.638 121.223 -0.075 0.000 2.022 71 L HA -0.116 4.224 4.340 0.000 0.000 0.204 71 L C 2.624 179.582 176.870 0.148 0.000 1.076 71 L CA 1.234 56.144 54.840 0.117 0.000 0.749 71 L CB -1.093 41.021 42.059 0.091 0.000 0.903 71 L HN 0.126 nan 8.230 nan 0.000 0.439 72 T N 0.806 115.380 114.554 0.034 0.000 2.624 72 T HA -0.277 4.073 4.350 0.000 0.000 0.266 72 T C 1.491 176.198 174.700 0.011 0.000 1.050 72 T CA 2.441 64.549 62.100 0.014 0.000 1.163 72 T CB -0.617 68.237 68.868 -0.023 0.000 0.861 72 T HN 0.566 nan 8.240 nan 0.000 0.443 73 N N 0.523 119.213 118.700 -0.017 0.000 2.062 73 N HA -0.138 4.602 4.740 0.000 0.000 0.191 73 N C 1.764 177.242 175.510 -0.053 0.000 1.042 73 N CA 1.690 54.728 53.050 -0.020 0.000 0.845 73 N CB -1.171 37.314 38.487 -0.002 0.000 1.024 73 N HN 0.506 nan 8.380 nan 0.000 0.424 74 Y N 0.267 120.450 120.300 -0.196 0.000 2.040 74 Y HA -0.146 4.404 4.550 0.000 0.000 0.275 74 Y C 0.078 175.833 175.900 -0.241 0.000 1.171 74 Y CA 1.129 59.055 58.100 -0.291 0.000 1.123 74 Y CB -0.690 37.411 38.460 -0.599 0.000 0.963 74 Y HN 0.104 nan 8.280 nan 0.000 0.493 75 Y N 1.240 121.288 120.300 -0.420 0.000 2.307 75 Y HA 0.202 4.752 4.550 -0.000 0.000 0.324 75 Y C 0.508 176.285 175.900 -0.205 0.000 1.238 75 Y CA -0.855 57.019 58.100 -0.376 0.000 1.280 75 Y CB 0.176 38.528 38.460 -0.180 0.000 1.248 75 Y HN 0.236 nan 8.280 nan 0.000 0.508 76 N N -0.428 118.299 118.700 0.046 0.000 2.408 76 N HA 0.088 4.828 4.740 0.000 0.000 0.260 76 N C 0.437 175.988 175.510 0.068 0.000 1.242 76 N CA -0.526 52.550 53.050 0.043 0.000 0.959 76 N CB 0.364 38.879 38.487 0.045 0.000 1.201 76 N HN 0.632 nan 8.380 nan 0.000 0.511 77 N N -1.004 117.729 118.700 0.054 0.000 2.094 77 N HA -0.288 4.452 4.740 0.000 0.000 0.191 77 N C 1.262 176.804 175.510 0.053 0.000 1.023 77 N CA 1.439 54.512 53.050 0.038 0.000 0.857 77 N CB -0.344 38.164 38.487 0.035 0.000 1.013 77 N HN 0.623 nan 8.380 nan 0.000 0.426 78 Y N 1.264 121.556 120.300 -0.014 0.000 2.070 78 Y HA -0.196 4.354 4.550 0.000 0.000 0.279 78 Y C 2.096 177.982 175.900 -0.023 0.000 1.134 78 Y CA 2.108 60.201 58.100 -0.011 0.000 1.113 78 Y CB -0.497 37.966 38.460 0.005 0.000 0.981 78 Y HN 0.191 nan 8.280 nan 0.000 0.487 79 E N -0.575 119.713 120.200 0.147 0.000 2.065 79 E HA -0.312 4.038 4.350 0.000 0.000 0.201 79 E C 2.268 178.676 176.600 -0.319 0.000 1.016 79 E CA 1.965 58.378 56.400 0.023 0.000 0.818 79 E CB -0.703 29.142 29.700 0.241 0.000 0.749 79 E HN 0.442 nan 8.360 nan 0.000 0.453 80 V N 1.576 121.300 119.914 -0.316 0.000 2.343 80 V HA -0.257 3.863 4.120 0.000 0.000 0.247 80 V C 1.146 177.061 176.094 -0.297 0.000 1.051 80 V CA 2.300 64.341 62.300 -0.432 0.000 1.036 80 V CB -0.351 31.339 31.823 -0.221 0.000 0.654 80 V HN 0.236 nan 8.190 nan 0.000 0.451 81 N N -0.913 117.653 118.700 -0.223 0.000 2.461 81 N HA 0.012 4.752 4.740 0.000 0.000 0.188 81 N C 1.186 176.553 175.510 -0.240 0.000 1.134 81 N CA 0.781 53.717 53.050 -0.189 0.000 0.878 81 N CB 0.450 38.856 38.487 -0.136 0.000 0.972 81 N HN 0.405 nan 8.380 nan 0.000 0.456 82 V N 0.568 120.283 119.914 -0.332 0.000 2.992 82 V HA 0.077 4.197 4.120 0.000 0.000 0.250 82 V C 0.749 176.751 176.094 -0.152 0.000 1.090 82 V CA 0.309 62.416 62.300 -0.322 0.000 1.101 82 V CB -0.167 31.347 31.823 -0.515 0.000 0.743 82 V HN 0.269 nan 8.190 nan 0.000 0.468 83 L N 2.346 123.484 121.223 -0.142 0.000 2.615 83 L HA 0.001 4.341 4.340 0.000 0.000 0.271 83 L C 1.486 178.356 176.870 -0.000 0.000 1.183 83 L CA 0.591 55.398 54.840 -0.055 0.000 0.933 83 L CB 0.056 42.048 42.059 -0.110 0.000 1.199 83 L HN 0.495 nan 8.230 nan 0.000 0.487 84 E N 2.714 122.955 120.200 0.069 0.000 2.421 84 E HA 0.062 4.412 4.350 0.000 0.000 0.209 84 E C -0.054 176.656 176.600 0.183 0.000 0.871 84 E CA -0.272 56.185 56.400 0.095 0.000 1.064 84 E CB 0.452 30.191 29.700 0.065 0.000 1.075 84 E HN 0.313 nan 8.360 nan 0.000 0.513 85 F N 2.551 122.532 119.950 0.050 0.000 2.403 85 F HA 0.447 4.974 4.527 -0.000 0.000 0.355 85 F C -1.059 174.760 175.800 0.032 0.000 1.119 85 F CA -1.819 56.226 58.000 0.075 0.000 1.007 85 F CB 1.521 40.560 39.000 0.064 0.000 1.194 85 F HN -0.283 nan 8.300 nan 0.000 0.443 86 V N 7.364 127.540 119.914 0.437 0.000 2.540 86 V HA 0.425 4.545 4.120 0.000 0.000 0.302 86 V C -0.647 175.470 176.094 0.039 0.000 1.035 86 V CA -0.880 61.462 62.300 0.071 0.000 0.873 86 V CB 2.109 33.807 31.823 -0.209 0.000 0.992 86 V HN 0.649 nan 8.190 nan 0.000 0.428 87 L N 4.451 125.668 121.223 -0.011 0.000 2.305 87 L HA 0.566 4.906 4.340 0.000 0.000 0.284 87 L C -0.201 176.663 176.870 -0.011 0.000 1.013 87 L CA -0.282 54.565 54.840 0.011 0.000 0.819 87 L CB 1.541 43.578 42.059 -0.037 0.000 1.227 87 L HN 0.747 nan 8.230 nan 0.000 0.417 88 Q N 4.713 124.536 119.800 0.037 0.000 2.431 88 Q HA 0.224 4.564 4.340 0.000 0.000 0.249 88 Q C -0.504 175.610 176.000 0.190 0.000 1.025 88 Q CA -0.779 55.136 55.803 0.186 0.000 0.835 88 Q CB 1.440 30.411 28.738 0.388 0.000 1.207 88 Q HN 0.607 nan 8.270 nan 0.000 0.490 89 M N 4.270 123.957 119.600 0.144 0.000 3.596 89 M HA 0.254 4.734 4.480 0.000 0.000 0.212 89 M C 0.102 176.469 176.300 0.111 0.000 1.519 89 M CA 0.831 56.188 55.300 0.095 0.000 1.670 89 M CB -0.569 32.054 32.600 0.038 0.000 1.113 89 M HN 0.811 nan 8.290 nan 0.000 0.565 90 G N 0.611 109.510 108.800 0.166 0.000 2.627 90 G HA2 -0.193 3.767 3.960 0.000 0.000 0.214 90 G HA3 -0.193 3.767 3.960 0.000 0.000 0.214 90 G C -0.924 174.215 174.900 0.397 0.000 1.331 90 G CA -0.885 44.324 45.100 0.182 0.000 0.891 90 G HN 0.442 nan 8.290 nan 0.000 0.539 91 F N 0.505 120.513 119.950 0.096 0.000 2.532 91 F HA 0.597 5.124 4.527 0.001 0.000 0.321 91 F C 0.954 176.719 175.800 -0.058 0.000 1.089 91 F CA -0.449 57.601 58.000 0.083 0.000 0.926 91 F CB 2.312 41.374 39.000 0.104 0.000 1.168 91 F HN 0.644 nan 8.300 nan 0.000 0.459 92 S N 2.243 117.927 115.700 -0.027 0.000 2.572 92 S HA 0.074 4.544 4.470 0.000 0.000 0.279 92 S C 1.214 175.652 174.600 -0.270 0.000 1.341 92 S CA -0.621 57.431 58.200 -0.246 0.000 1.043 92 S CB 0.684 63.685 63.200 -0.332 0.000 0.887 92 S HN 0.768 nan 8.310 nan 0.000 0.516 93 R N 2.133 122.337 120.500 -0.494 0.000 2.275 93 R HA 0.119 4.459 4.340 0.000 0.000 0.199 93 R C -0.076 175.995 176.300 -0.382 0.000 0.989 93 R CA 0.633 56.232 56.100 -0.834 0.000 1.016 93 R CB -0.224 29.206 30.300 -1.451 0.000 0.918 93 R HN 0.461 nan 8.270 nan 0.000 0.473 94 D N 1.174 121.394 120.400 -0.300 0.000 2.349 94 D HA 0.152 4.792 4.640 0.000 0.000 0.215 94 D C 0.356 176.524 176.300 -0.221 0.000 1.016 94 D CA 0.484 54.352 54.000 -0.220 0.000 0.870 94 D CB 0.310 40.978 40.800 -0.220 0.000 0.917 94 D HN 0.223 nan 8.370 nan 0.000 0.524 95 L N -0.113 120.965 121.223 -0.242 0.000 2.354 95 L HA 0.365 4.705 4.340 0.000 0.000 0.264 95 L C 0.621 177.401 176.870 -0.150 0.000 1.008 95 L CA -1.162 53.533 54.840 -0.241 0.000 0.819 95 L CB 1.832 43.659 42.059 -0.387 0.000 1.339 95 L HN -0.256 nan 8.230 nan 0.000 0.420 96 S N 0.043 115.663 115.700 -0.133 0.000 2.580 96 S HA 0.194 4.664 4.470 0.000 0.000 0.266 96 S C 0.996 175.492 174.600 -0.173 0.000 1.354 96 S CA -0.372 57.761 58.200 -0.111 0.000 1.008 96 S CB 0.715 63.848 63.200 -0.112 0.000 0.898 96 S HN 0.484 nan 8.310 nan 0.000 0.555 97 I N 1.974 122.433 120.570 -0.185 0.000 2.226 97 I HA 0.020 4.190 4.170 0.000 0.000 0.245 97 I C -0.972 175.000 176.117 -0.242 0.000 1.100 97 I CA 0.839 61.984 61.300 -0.258 0.000 1.374 97 I CB -1.291 36.356 38.000 -0.588 0.000 1.057 97 I HN 0.599 nan 8.210 nan 0.000 0.413 98 P HA -0.123 nan 4.420 nan 0.000 0.219 98 P C 1.897 179.115 177.300 -0.137 0.000 1.150 98 P CA 0.936 63.813 63.100 -0.372 0.000 0.814 98 P CB 0.085 31.223 31.700 -0.936 0.000 0.787 99 L N -0.376 120.755 121.223 -0.152 0.000 2.044 99 L HA -0.046 4.294 4.340 0.000 0.000 0.205 99 L C 1.945 178.804 176.870 -0.018 0.000 1.075 99 L CA 1.856 56.662 54.840 -0.057 0.000 0.747 99 L CB -1.432 40.554 42.059 -0.122 0.000 0.903 99 L HN -0.120 nan 8.230 nan 0.000 0.435 100 N N -0.313 118.220 118.700 -0.278 0.000 2.018 100 N HA -0.199 4.541 4.740 0.000 0.000 0.196 100 N C 1.850 177.090 175.510 -0.450 0.000 1.043 100 N CA 2.118 54.819 53.050 -0.580 0.000 0.856 100 N CB -0.420 37.339 38.487 -1.214 0.000 1.042 100 N HN 0.249 nan 8.380 nan 0.000 0.423 101 V N 0.660 120.366 119.914 -0.348 0.000 2.231 101 V HA -0.270 3.850 4.120 0.000 0.000 0.250 101 V C 2.071 178.247 176.094 0.137 0.000 1.058 101 V CA 2.142 64.483 62.300 0.069 0.000 1.022 101 V CB -0.923 31.047 31.823 0.245 0.000 0.640 101 V HN 0.499 nan 8.190 nan 0.000 0.445 102 W N 0.264 121.565 121.300 0.002 0.000 2.304 102 W HA -0.341 4.319 4.660 -0.000 0.000 0.315 102 W C 2.344 178.898 176.519 0.058 0.000 1.233 102 W CA 2.280 59.645 57.345 0.032 0.000 1.261 102 W CB -0.620 28.862 29.460 0.037 0.000 1.150 102 W HN 0.298 nan 8.180 nan 0.000 0.494 103 F N 0.354 120.385 119.950 0.136 0.000 2.161 103 F HA -0.255 4.272 4.527 0.000 0.000 0.300 103 F C 2.120 177.806 175.800 -0.191 0.000 1.089 103 F CA 2.457 60.423 58.000 -0.057 0.000 1.282 103 F CB -0.723 38.332 39.000 0.092 0.000 1.010 103 F HN -0.208 nan 8.300 nan 0.000 0.485 104 V N 0.084 120.047 119.914 0.082 0.000 2.261 104 V HA -0.316 3.804 4.120 0.000 0.000 0.246 104 V C 2.331 178.277 176.094 -0.247 0.000 1.047 104 V CA 1.820 64.149 62.300 0.048 0.000 1.015 104 V CB -0.840 31.118 31.823 0.226 0.000 0.642 104 V HN 0.268 nan 8.190 nan 0.000 0.446 105 L N 0.267 121.311 121.223 -0.298 0.000 2.046 105 L HA -0.187 4.153 4.340 0.000 0.000 0.208 105 L C 2.208 178.787 176.870 -0.484 0.000 1.077 105 L CA 2.226 56.837 54.840 -0.381 0.000 0.747 105 L CB -0.842 41.015 42.059 -0.338 0.000 0.896 105 L HN 0.398 nan 8.230 nan 0.000 0.432 106 D N -1.430 118.540 120.400 -0.717 0.000 2.117 106 D HA -0.209 4.431 4.640 0.000 0.000 0.198 106 D C 2.197 178.160 176.300 -0.561 0.000 0.982 106 D CA 1.013 54.525 54.000 -0.813 0.000 0.828 106 D CB 0.111 40.057 40.800 -1.423 0.000 0.967 106 D HN 0.066 nan 8.370 nan 0.000 0.464 107 M N -0.199 119.076 119.600 -0.542 0.000 2.132 107 M HA 0.031 4.511 4.480 0.000 0.000 0.263 107 M C 1.968 178.160 176.300 -0.180 0.000 1.065 107 M CA 1.015 56.107 55.300 -0.347 0.000 1.122 107 M CB -0.255 32.203 32.600 -0.237 0.000 1.365 107 M HN 0.096 nan 8.290 nan 0.000 0.411 108 I N -0.722 119.708 120.570 -0.234 0.000 2.099 108 I HA -0.396 3.774 4.170 0.000 0.000 0.239 108 I C 2.408 178.426 176.117 -0.164 0.000 1.066 108 I CA 1.793 62.970 61.300 -0.205 0.000 1.324 108 I CB -0.644 37.150 38.000 -0.343 0.000 1.037 108 I HN 0.418 nan 8.210 nan 0.000 0.401 109 S N 0.499 116.069 115.700 -0.217 0.000 2.372 109 S HA -0.339 4.131 4.470 0.000 0.000 0.227 109 S C 1.901 176.418 174.600 -0.139 0.000 1.044 109 S CA 1.555 59.649 58.200 -0.178 0.000 1.050 109 S CB -0.862 62.214 63.200 -0.206 0.000 0.901 109 S HN 0.502 nan 8.310 nan 0.000 0.447 110 Q N 1.003 120.711 119.800 -0.154 0.000 2.112 110 Q HA -0.081 4.259 4.340 0.000 0.000 0.206 110 Q C 2.013 177.959 176.000 -0.091 0.000 0.987 110 Q CA 1.778 57.510 55.803 -0.119 0.000 0.858 110 Q CB -0.621 28.037 28.738 -0.134 0.000 0.905 110 Q HN 0.640 nan 8.270 nan 0.000 0.420 111 L N -0.086 121.090 121.223 -0.079 0.000 2.599 111 L HA 0.020 4.360 4.340 0.000 0.000 0.230 111 L C 1.179 178.012 176.870 -0.062 0.000 1.141 111 L CA 0.425 55.223 54.840 -0.069 0.000 0.877 111 L CB 0.180 42.224 42.059 -0.026 0.000 1.009 111 L HN 0.044 nan 8.230 nan 0.000 0.447 112 S N -3.420 112.240 115.700 -0.067 0.000 2.843 112 S HA 0.062 4.532 4.470 0.000 0.000 0.249 112 S C 1.436 175.999 174.600 -0.060 0.000 1.047 112 S CA 0.096 58.259 58.200 -0.061 0.000 1.042 112 S CB -0.430 62.731 63.200 -0.065 0.000 0.936 112 S HN 0.387 nan 8.310 nan 0.000 0.531 113 T N -0.734 113.785 114.554 -0.059 0.000 2.915 113 T HA 0.030 4.380 4.350 0.000 0.000 0.269 113 T C 0.958 175.635 174.700 -0.039 0.000 1.071 113 T CA 1.069 63.139 62.100 -0.049 0.000 1.132 113 T CB -0.325 68.516 68.868 -0.044 0.000 0.878 113 T HN 0.422 nan 8.240 nan 0.000 0.479 114 S N 0.449 116.125 115.700 -0.040 0.000 2.578 114 S HA 0.582 5.052 4.470 0.000 0.000 0.283 114 S C 0.880 175.462 174.600 -0.030 0.000 1.195 114 S CA -0.195 57.987 58.200 -0.031 0.000 1.050 114 S CB 1.317 64.500 63.200 -0.029 0.000 1.012 114 S HN 0.547 nan 8.310 nan 0.000 0.511 115 K N 2.347 122.734 120.400 -0.022 0.000 2.417 115 K HA 0.306 4.626 4.320 0.000 0.000 0.196 115 K C 0.772 177.364 176.600 -0.014 0.000 1.023 115 K CA 0.269 56.544 56.287 -0.020 0.000 1.122 115 K CB -0.140 32.350 32.500 -0.017 0.000 0.850 115 K HN 0.648 nan 8.250 nan 0.000 0.521 116 Q N 1.629 121.421 119.800 -0.012 0.000 2.233 116 Q HA 0.199 4.539 4.340 0.000 0.000 0.340 116 Q C -1.394 174.598 176.000 -0.014 0.000 0.899 116 Q CA -0.128 55.673 55.803 -0.004 0.000 1.139 116 Q CB 0.677 29.422 28.738 0.012 0.000 1.273 116 Q HN 0.527 nan 8.270 nan 0.000 0.431 117 D N 0.227 120.612 120.400 -0.025 0.000 2.252 117 D HA 0.340 4.980 4.640 0.000 0.000 0.245 117 D C -0.159 176.125 176.300 -0.025 0.000 1.009 117 D CA -0.646 53.333 54.000 -0.036 0.000 0.870 117 D CB 1.697 42.470 40.800 -0.045 0.000 1.251 117 D HN -0.006 nan 8.370 nan 0.000 0.460 118 L N 2.273 123.482 121.223 -0.025 0.000 2.466 118 L HA 0.359 4.699 4.340 0.000 0.000 0.257 118 L C -1.996 174.866 176.870 -0.012 0.000 1.189 118 L CA -1.685 53.147 54.840 -0.014 0.000 0.813 118 L CB -0.222 41.831 42.059 -0.009 0.000 1.118 118 L HN 0.210 nan 8.230 nan 0.000 0.471 119 P HA 0.087 nan 4.420 nan 0.000 0.268 119 P C -1.141 176.162 177.300 0.006 0.000 1.208 119 P CA -0.146 62.951 63.100 -0.005 0.000 0.777 119 P CB 0.442 32.139 31.700 -0.006 0.000 0.875 120 L N 2.724 123.956 121.223 0.014 0.000 2.317 120 L HA 0.460 4.800 4.340 0.000 0.000 0.281 120 L C -0.609 176.291 176.870 0.051 0.000 1.024 120 L CA 0.081 54.948 54.840 0.046 0.000 0.810 120 L CB 1.276 43.375 42.059 0.067 0.000 1.240 120 L HN 0.225 nan 8.230 nan 0.000 0.427 121 D N 3.672 124.106 120.400 0.056 0.000 2.492 121 D HA 0.217 4.857 4.640 0.000 0.000 0.248 121 D C -1.791 174.586 176.300 0.127 0.000 1.101 121 D CA -0.050 53.965 54.000 0.024 0.000 0.840 121 D CB 1.665 42.371 40.800 -0.156 0.000 1.209 121 D HN 0.458 nan 8.370 nan 0.000 0.524 122 Y N 2.462 122.756 120.300 -0.011 0.000 2.331 122 Y HA 0.299 4.849 4.550 -0.000 0.000 0.334 122 Y C -1.271 174.484 175.900 -0.241 0.000 0.960 122 Y CA -0.746 57.368 58.100 0.024 0.000 1.130 122 Y CB 1.076 39.606 38.460 0.117 0.000 1.164 122 Y HN 0.304 nan 8.280 nan 0.000 0.458 123 Y N 6.380 126.657 120.300 -0.039 0.000 2.334 123 Y HA 0.449 4.999 4.550 -0.000 0.000 0.336 123 Y C -0.932 174.939 175.900 -0.048 0.000 0.960 123 Y CA -0.896 57.179 58.100 -0.041 0.000 1.164 123 Y CB 1.423 39.903 38.460 0.033 0.000 1.155 123 Y HN 0.463 nan 8.280 nan 0.000 0.478 124 L N 5.056 126.270 121.223 -0.016 0.000 2.307 124 L HA 0.701 5.041 4.340 0.000 0.000 0.284 124 L C -1.151 175.794 176.870 0.125 0.000 1.023 124 L CA -0.870 54.050 54.840 0.133 0.000 0.810 124 L CB 1.393 43.581 42.059 0.216 0.000 1.231 124 L HN 0.370 nan 8.230 nan 0.000 0.423 125 V N 6.723 126.724 119.914 0.146 0.000 2.384 125 V HA 0.389 4.509 4.120 0.000 0.000 0.287 125 V C 0.036 176.183 176.094 0.089 0.000 1.020 125 V CA -0.496 61.898 62.300 0.156 0.000 0.850 125 V CB 1.433 33.352 31.823 0.159 0.000 0.987 125 V HN 0.571 nan 8.190 nan 0.000 0.436 126 L N 5.467 126.710 121.223 0.034 0.000 2.494 126 L HA 0.306 4.646 4.340 0.000 0.000 0.251 126 L C 1.126 177.959 176.870 -0.062 0.000 1.119 126 L CA -0.538 54.241 54.840 -0.101 0.000 1.026 126 L CB 0.411 42.342 42.059 -0.212 0.000 1.370 126 L HN 0.767 nan 8.230 nan 0.000 0.426 127 N N 0.915 119.652 118.700 0.062 0.000 2.084 127 N HA -0.184 4.556 4.740 0.000 0.000 0.190 127 N C 0.599 176.103 175.510 -0.011 0.000 1.030 127 N CA 1.055 54.173 53.050 0.113 0.000 0.849 127 N CB -0.414 38.206 38.487 0.222 0.000 1.012 127 N HN 0.582 nan 8.380 nan 0.000 0.423 128 N N -0.235 118.478 118.700 0.020 0.000 2.418 128 N HA 0.086 4.826 4.740 0.000 0.000 0.283 128 N C 0.473 175.944 175.510 -0.064 0.000 1.267 128 N CA 0.153 53.208 53.050 0.009 0.000 0.975 128 N CB 0.653 39.201 38.487 0.102 0.000 1.167 128 N HN 0.250 nan 8.380 nan 0.000 0.581 129 S N -0.772 114.883 115.700 -0.075 0.000 2.461 129 S HA -0.117 4.353 4.470 0.000 0.000 0.228 129 S C 1.606 176.142 174.600 -0.106 0.000 1.005 129 S CA 0.516 58.651 58.200 -0.108 0.000 0.942 129 S CB -0.198 62.938 63.200 -0.106 0.000 0.776 129 S HN 0.532 nan 8.310 nan 0.000 0.514 130 Q N 1.738 121.465 119.800 -0.122 0.000 2.084 130 Q HA -0.041 4.299 4.340 0.000 0.000 0.202 130 Q C 2.464 178.493 176.000 0.048 0.000 0.978 130 Q CA 2.366 58.075 55.803 -0.156 0.000 0.844 130 Q CB -0.702 27.727 28.738 -0.515 0.000 0.898 130 Q HN 0.902 nan 8.270 nan 0.000 0.426 131 T N -3.768 110.839 114.554 0.088 0.000 3.033 131 T HA 0.150 4.500 4.350 0.000 0.000 0.248 131 T C 2.013 176.785 174.700 0.120 0.000 1.040 131 T CA 0.393 62.592 62.100 0.164 0.000 1.133 131 T CB -0.750 68.145 68.868 0.046 0.000 0.895 131 T HN 0.299 nan 8.240 nan 0.000 0.465 132 G N 3.533 112.316 108.800 -0.029 0.000 2.606 132 G HA2 -0.408 3.552 3.960 0.000 0.000 0.221 132 G HA3 -0.408 3.552 3.960 0.000 0.000 0.221 132 G C 1.554 176.394 174.900 -0.100 0.000 1.152 132 G CA 1.577 46.613 45.100 -0.108 0.000 0.765 132 G HN 0.765 nan 8.290 nan 0.000 0.595 133 K N -0.583 119.733 120.400 -0.140 0.000 2.280 133 K HA -0.090 4.230 4.320 0.000 0.000 0.202 133 K C 1.559 177.969 176.600 -0.317 0.000 1.047 133 K CA 1.293 57.416 56.287 -0.274 0.000 0.942 133 K CB -0.372 31.879 32.500 -0.414 0.000 0.739 133 K HN 0.486 nan 8.250 nan 0.000 0.457 134 Y N 2.319 122.557 120.300 -0.103 0.000 2.470 134 Y HA 0.041 4.591 4.550 0.000 0.000 0.284 134 Y C 2.410 178.372 175.900 0.103 0.000 1.188 134 Y CA 0.154 58.240 58.100 -0.024 0.000 1.269 134 Y CB 0.133 38.567 38.460 -0.043 0.000 1.094 134 Y HN 0.230 nan 8.280 nan 0.000 0.518 135 S N -0.261 115.524 115.700 0.141 0.000 2.359 135 S HA -0.260 4.210 4.470 0.000 0.000 0.223 135 S C 1.586 176.291 174.600 0.176 0.000 1.039 135 S CA 1.881 60.160 58.200 0.131 0.000 1.042 135 S CB -0.450 62.780 63.200 0.050 0.000 0.915 135 S HN 0.373 nan 8.310 nan 0.000 0.439 136 D N 0.640 121.123 120.400 0.138 0.000 2.144 136 D HA -0.015 4.625 4.640 0.000 0.000 0.199 136 D C 1.535 177.973 176.300 0.230 0.000 0.984 136 D CA 0.926 55.010 54.000 0.140 0.000 0.834 136 D CB -0.479 40.364 40.800 0.072 0.000 0.955 136 D HN 0.520 nan 8.370 nan 0.000 0.465 137 F N 1.262 121.303 119.950 0.153 0.000 2.075 137 F HA -0.223 4.304 4.527 -0.000 0.000 0.297 137 F C 2.232 178.194 175.800 0.270 0.000 1.113 137 F CA 1.106 59.255 58.000 0.250 0.000 1.218 137 F CB -0.177 39.009 39.000 0.310 0.000 0.984 137 F HN -0.228 nan 8.300 nan 0.000 0.472 138 V N 1.016 121.119 119.914 0.316 0.000 2.407 138 V HA -0.297 3.823 4.120 0.000 0.000 0.248 138 V C 2.450 178.570 176.094 0.044 0.000 1.055 138 V CA 2.222 64.629 62.300 0.178 0.000 1.049 138 V CB -0.699 31.318 31.823 0.323 0.000 0.662 138 V HN 0.307 nan 8.190 nan 0.000 0.455 139 R N -1.393 119.177 120.500 0.118 0.000 2.075 139 R HA -0.162 4.178 4.340 0.000 0.000 0.232 139 R C 2.331 178.663 176.300 0.054 0.000 1.126 139 R CA 1.756 57.912 56.100 0.093 0.000 0.963 139 R CB -0.432 29.948 30.300 0.133 0.000 0.858 139 R HN 0.562 nan 8.270 nan 0.000 0.435 140 Y N 1.036 121.302 120.300 -0.056 0.000 2.352 140 Y HA -0.109 4.441 4.550 -0.000 0.000 0.292 140 Y C 1.859 177.715 175.900 -0.073 0.000 1.136 140 Y CA 1.005 59.055 58.100 -0.083 0.000 1.227 140 Y CB 0.076 38.478 38.460 -0.097 0.000 0.991 140 Y HN -0.006 nan 8.280 nan 0.000 0.545 141 L N -0.972 120.138 121.223 -0.188 0.000 2.068 141 L HA -0.161 4.179 4.340 0.000 0.000 0.204 141 L C 2.180 178.897 176.870 -0.256 0.000 1.076 141 L CA 1.363 56.058 54.840 -0.242 0.000 0.753 141 L CB -0.759 41.153 42.059 -0.244 0.000 0.910 141 L HN 0.252 nan 8.230 nan 0.000 0.439 142 I N -1.129 119.264 120.570 -0.295 0.000 2.546 142 I HA -0.305 3.865 4.170 0.000 0.000 0.255 142 I C 2.325 178.291 176.117 -0.252 0.000 1.163 142 I CA 0.962 62.019 61.300 -0.405 0.000 1.457 142 I CB -0.220 37.299 38.000 -0.802 0.000 1.092 142 I HN 0.157 nan 8.210 nan 0.000 0.434 143 Y N 1.091 121.207 120.300 -0.306 0.000 2.200 143 Y HA -0.206 4.344 4.550 0.000 0.000 0.290 143 Y C 2.350 178.069 175.900 -0.300 0.000 1.137 143 Y CA 1.621 59.562 58.100 -0.264 0.000 1.163 143 Y CB 0.044 38.354 38.460 -0.249 0.000 0.988 143 Y HN 0.120 nan 8.280 nan 0.000 0.518 144 E N 0.217 120.263 120.200 -0.257 0.000 2.107 144 E HA -0.128 4.222 4.350 0.000 0.000 0.191 144 E C 2.369 178.817 176.600 -0.253 0.000 0.982 144 E CA 0.918 57.140 56.400 -0.297 0.000 0.809 144 E CB -0.456 29.046 29.700 -0.330 0.000 0.756 144 E HN 0.581 nan 8.360 nan 0.000 0.459 145 A N 1.363 124.040 122.820 -0.239 0.000 1.902 145 A HA -0.148 4.172 4.320 0.000 0.000 0.217 145 A C 2.497 179.955 177.584 -0.210 0.000 1.181 145 A CA 2.041 53.951 52.037 -0.213 0.000 0.623 145 A CB -0.603 18.253 19.000 -0.241 0.000 0.818 145 A HN 0.217 nan 8.150 nan 0.000 0.443 146 V N -3.718 116.053 119.914 -0.238 0.000 2.825 146 V HA 0.476 4.596 4.120 0.000 0.000 0.246 146 V C 1.353 177.307 176.094 -0.233 0.000 1.068 146 V CA 0.757 62.928 62.300 -0.215 0.000 1.088 146 V CB -1.284 30.420 31.823 -0.198 0.000 0.733 146 V HN 1.773 nan 8.190 nan 0.000 0.468 147 G N 0.934 109.544 108.800 -0.317 0.000 2.531 147 G HA2 0.027 3.987 3.960 0.000 0.000 0.283 147 G HA3 0.027 3.987 3.960 0.000 0.000 0.283 147 G C 0.339 175.011 174.900 -0.380 0.000 1.068 147 G CA 0.166 45.059 45.100 -0.345 0.000 1.273 147 G HN 1.724 nan 8.290 nan 0.000 0.532 148 A N 0.686 123.142 122.820 -0.608 0.000 2.426 148 A HA 0.465 4.785 4.320 0.000 0.000 0.247 148 A C 1.055 178.433 177.584 -0.343 0.000 1.389 148 A CA 0.413 52.172 52.037 -0.463 0.000 1.129 148 A CB 0.004 18.720 19.000 -0.473 0.000 0.928 148 A HN 0.432 nan 8.150 nan 0.000 0.557 149 E N 0.037 120.078 120.200 -0.266 0.000 2.341 149 E HA 0.371 4.721 4.350 0.000 0.000 0.279 149 E C 0.283 176.825 176.600 -0.096 0.000 1.395 149 E CA 0.068 56.385 56.400 -0.138 0.000 1.648 149 E CB -0.228 29.401 29.700 -0.119 0.000 1.524 149 E HN 0.708 nan 8.360 nan 0.000 0.462 150 I N -0.586 119.933 120.570 -0.085 0.000 3.809 150 I HA 0.127 4.297 4.170 0.000 0.000 0.245 150 I C 1.123 177.220 176.117 -0.034 0.000 1.119 150 I CA 0.526 61.790 61.300 -0.060 0.000 1.597 150 I CB -0.295 37.662 38.000 -0.072 0.000 1.605 150 I HN 0.500 nan 8.210 nan 0.000 0.441 177 A N 0.929 123.744 122.820 -0.009 0.000 2.425 177 A HA 0.328 4.648 4.320 0.000 0.000 0.242 177 A C 0.733 178.324 177.584 0.012 0.000 1.077 177 A CA 0.068 52.113 52.037 0.013 0.000 0.781 177 A CB 0.072 19.094 19.000 0.038 0.000 1.020 177 A HN 0.855 nan 8.150 nan 0.000 0.494 178 N N 0.097 118.805 118.700 0.014 0.000 2.166 178 N HA -0.059 4.681 4.740 0.000 0.000 0.186 178 N C 0.806 176.331 175.510 0.026 0.000 1.019 178 N CA 1.140 54.199 53.050 0.014 0.000 0.856 178 N CB -0.040 38.454 38.487 0.013 0.000 0.993 178 N HN 0.647 nan 8.380 nan 0.000 0.426 179 R N -1.358 119.166 120.500 0.039 0.000 3.018 179 R HA 0.521 4.861 4.340 0.000 0.000 0.243 179 R C -0.438 175.900 176.300 0.064 0.000 1.315 179 R CA -0.204 55.926 56.100 0.051 0.000 1.039 179 R CB 1.636 31.970 30.300 0.057 0.000 1.315 179 R HN 0.161 nan 8.270 nan 0.000 0.492 180 G N 1.456 110.303 108.800 0.079 0.000 2.712 180 G HA2 -0.142 3.819 3.960 0.000 0.000 0.686 180 G HA3 -0.142 3.819 3.960 0.000 0.000 0.686 180 G C -2.704 172.238 174.900 0.070 0.000 1.321 180 G CA -1.036 44.117 45.100 0.088 0.000 0.813 180 G HN 0.421 nan 8.290 nan 0.000 0.599 181 P HA 0.494 nan 4.420 nan 0.000 0.275 181 P C -0.275 176.994 177.300 -0.051 0.000 1.227 181 P CA -0.190 62.846 63.100 -0.107 0.000 0.781 181 P CB 0.839 32.377 31.700 -0.270 0.000 0.906 182 I N 3.885 124.438 120.570 -0.028 0.000 2.304 182 I HA 0.286 4.456 4.170 0.000 0.000 0.291 182 I C 0.996 177.087 176.117 -0.043 0.000 1.018 182 I CA -0.163 61.153 61.300 0.026 0.000 1.260 182 I CB 0.619 38.673 38.000 0.090 0.000 1.390 182 I HN 0.117 nan 8.210 nan 0.000 0.475 183 R N 4.636 125.105 120.500 -0.052 0.000 2.514 183 R HA 0.896 5.236 4.340 0.000 0.000 0.301 183 R C -0.016 176.231 176.300 -0.088 0.000 0.962 183 R CA -0.873 55.184 56.100 -0.071 0.000 0.882 183 R CB 2.091 32.357 30.300 -0.058 0.000 1.143 183 R HN 0.820 nan 8.270 nan 0.000 0.452 184 G N 1.285 110.028 108.800 -0.095 0.000 2.428 184 G HA2 0.158 4.118 3.960 0.000 0.000 0.304 184 G HA3 0.158 4.118 3.960 0.000 0.000 0.304 184 G C -1.633 173.210 174.900 -0.096 0.000 1.303 184 G CA -0.796 44.235 45.100 -0.115 0.000 0.825 184 G HN 0.408 nan 8.290 nan 0.000 0.484 185 N N -1.214 117.424 118.700 -0.102 0.000 2.472 185 N HA 0.781 5.521 4.740 0.000 0.000 0.289 185 N C -0.914 174.538 175.510 -0.097 0.000 1.156 185 N CA -0.428 52.571 53.050 -0.085 0.000 0.940 185 N CB 2.129 40.571 38.487 -0.075 0.000 1.200 185 N HN 0.532 nan 8.380 nan 0.000 0.511 186 V N -0.737 119.126 119.914 -0.085 0.000 3.178 186 V HA 0.755 4.875 4.120 0.000 0.000 0.302 186 V C 0.192 176.234 176.094 -0.086 0.000 1.262 186 V CA 0.416 62.657 62.300 -0.098 0.000 1.030 186 V CB 1.300 33.057 31.823 -0.110 0.000 1.074 186 V HN 0.965 nan 8.190 nan 0.000 0.438 187 G N 3.066 111.808 108.800 -0.096 0.000 2.645 187 G HA2 0.138 4.098 3.960 0.000 0.000 0.239 187 G HA3 0.138 4.098 3.960 0.000 0.000 0.239 187 G C 0.940 175.798 174.900 -0.070 0.000 1.331 187 G CA 0.209 45.256 45.100 -0.087 0.000 0.890 187 G HN 2.152 nan 8.290 nan 0.000 0.572 188 A N -0.948 121.836 122.820 -0.061 0.000 2.067 188 A HA 0.393 4.713 4.320 0.000 0.000 0.219 188 A C 2.513 180.071 177.584 -0.043 0.000 1.158 188 A CA 2.344 54.352 52.037 -0.048 0.000 0.661 188 A CB -0.497 18.478 19.000 -0.042 0.000 0.801 188 A HN 2.275 nan 8.150 nan 0.000 0.452 189 G N -1.757 107.016 108.800 -0.045 0.000 3.233 189 G HA2 0.336 4.296 3.960 0.000 0.000 0.234 189 G HA3 0.336 4.296 3.960 0.000 0.000 0.234 189 G C 0.010 174.885 174.900 -0.041 0.000 1.137 189 G CA 0.630 45.706 45.100 -0.039 0.000 0.763 189 G HN 0.321 nan 8.290 nan 0.000 0.549 190 D N -0.636 119.734 120.400 -0.049 0.000 2.811 190 D HA -0.180 4.460 4.640 0.000 0.000 0.231 190 D C 0.876 177.146 176.300 -0.050 0.000 1.157 190 D CA 0.634 54.602 54.000 -0.053 0.000 0.716 190 D CB -0.716 40.056 40.800 -0.048 0.000 1.077 190 D HN 0.503 nan 8.370 nan 0.000 0.428 191 R N 0.301 120.773 120.500 -0.048 0.000 2.446 191 R HA 0.290 4.630 4.340 0.000 0.000 0.314 191 R C 0.462 176.738 176.300 -0.041 0.000 1.003 191 R CA 0.442 56.518 56.100 -0.040 0.000 1.018 191 R CB 0.250 30.527 30.300 -0.038 0.000 0.945 191 R HN 0.172 nan 8.270 nan 0.000 0.419 192 K N 5.569 125.947 120.400 -0.036 0.000 2.466 192 K HA 0.008 4.328 4.320 0.000 0.000 0.278 192 K C -0.115 176.469 176.600 -0.027 0.000 1.048 192 K CA 0.477 56.742 56.287 -0.037 0.000 1.088 192 K CB 0.001 32.483 32.500 -0.031 0.000 0.884 192 K HN 0.696 nan 8.250 nan 0.000 0.478 193 I N 1.135 121.685 120.570 -0.033 0.000 2.740 193 I HA 0.609 4.779 4.170 0.000 0.000 0.303 193 I C -0.081 176.015 176.117 -0.036 0.000 1.044 193 I CA -0.573 60.718 61.300 -0.014 0.000 1.064 193 I CB 2.632 40.629 38.000 -0.005 0.000 1.249 193 I HN 0.676 nan 8.210 nan 0.000 0.433 194 T N 5.674 120.201 114.554 -0.045 0.000 3.038 194 T HA 0.337 4.687 4.350 0.000 0.000 0.344 194 T C -1.160 173.370 174.700 -0.283 0.000 1.054 194 T CA -0.355 61.642 62.100 -0.172 0.000 1.092 194 T CB -0.002 68.760 68.868 -0.178 0.000 1.031 194 T HN 0.360 nan 8.240 nan 0.000 0.482 195 F N 6.323 126.069 119.950 -0.340 0.000 2.445 195 F HA 0.463 4.990 4.527 0.000 0.000 0.359 195 F C 0.297 175.853 175.800 -0.407 0.000 1.101 195 F CA -0.399 57.456 58.000 -0.242 0.000 1.177 195 F CB 0.450 39.374 39.000 -0.127 0.000 1.110 195 F HN 0.576 nan 8.300 nan 0.000 0.522 196 H N 7.529 126.225 119.070 -0.624 0.000 2.511 196 H HA 0.339 4.895 4.556 -0.000 0.000 0.328 196 H C -1.161 173.920 175.328 -0.411 0.000 1.044 196 H CA -0.956 54.810 56.048 -0.470 0.000 1.212 196 H CB 2.090 31.419 29.762 -0.722 0.000 1.428 196 H HN 0.469 nan 8.280 nan 0.000 0.483 197 L N 5.423 126.634 121.223 -0.020 0.000 2.301 197 L HA 0.286 4.626 4.340 0.000 0.000 0.278 197 L C -0.970 175.963 176.870 0.105 0.000 1.022 197 L CA -0.472 54.400 54.840 0.054 0.000 0.854 197 L CB 0.300 42.479 42.059 0.200 0.000 1.226 197 L HN 0.443 nan 8.230 nan 0.000 0.429 198 L N 5.789 127.095 121.223 0.138 0.000 2.260 198 L HA 0.609 4.949 4.340 0.000 0.000 0.289 198 L C 0.162 177.199 176.870 0.279 0.000 1.057 198 L CA -0.453 54.507 54.840 0.198 0.000 0.811 198 L CB 0.502 42.677 42.059 0.193 0.000 1.184 198 L HN 0.742 nan 8.230 nan 0.000 0.429 199 C N 0.542 119.951 119.300 0.183 0.000 3.318 199 C HA 0.448 4.908 4.460 0.000 0.000 0.329 199 C C 1.259 176.062 174.990 -0.311 0.000 1.449 199 C CA -0.965 57.967 59.018 -0.143 0.000 1.397 199 C CB 2.001 29.660 27.740 -0.136 0.000 1.810 199 C HN 0.866 nan 8.230 nan 0.000 0.449 200 K N 0.416 120.445 120.400 -0.619 0.000 2.155 200 K HA 0.013 4.333 4.320 0.000 0.000 0.203 200 K C 2.407 178.883 176.600 -0.207 0.000 1.052 200 K CA 1.771 57.799 56.287 -0.431 0.000 0.948 200 K CB -0.272 31.945 32.500 -0.472 0.000 0.728 200 K HN 0.777 nan 8.250 nan 0.000 0.448 201 K N 1.107 121.398 120.400 -0.181 0.000 2.026 201 K HA -0.130 4.190 4.320 0.000 0.000 0.208 201 K C 2.140 178.700 176.600 -0.066 0.000 1.048 201 K CA 2.192 58.402 56.287 -0.128 0.000 0.929 201 K CB -1.522 30.915 32.500 -0.104 0.000 0.713 201 K HN 0.147 nan 8.250 nan 0.000 0.439 202 T N 0.345 114.878 114.554 -0.034 0.000 2.777 202 T HA 0.056 4.406 4.350 0.000 0.000 0.266 202 T C 2.381 177.090 174.700 0.016 0.000 1.040 202 T CA 1.310 63.410 62.100 0.001 0.000 1.141 202 T CB -0.451 68.424 68.868 0.011 0.000 0.868 202 T HN 0.635 nan 8.240 nan 0.000 0.444 203 A N 1.788 124.636 122.820 0.046 0.000 1.933 203 A HA -0.129 4.191 4.320 0.000 0.000 0.218 203 A C 2.382 180.032 177.584 0.109 0.000 1.175 203 A CA 1.419 53.518 52.037 0.103 0.000 0.628 203 A CB -0.459 18.688 19.000 0.245 0.000 0.814 203 A HN 0.408 nan 8.150 nan 0.000 0.444 204 R N -1.106 119.422 120.500 0.046 0.000 2.062 204 R HA -0.053 4.287 4.340 0.000 0.000 0.231 204 R C 2.350 178.746 176.300 0.160 0.000 1.136 204 R CA 1.672 57.825 56.100 0.087 0.000 0.948 204 R CB -0.439 29.709 30.300 -0.255 0.000 0.845 204 R HN 0.532 nan 8.270 nan 0.000 0.430 205 M N 0.352 119.997 119.600 0.075 0.000 2.089 205 M HA -0.269 4.211 4.480 0.000 0.000 0.257 205 M C 2.295 178.658 176.300 0.106 0.000 1.071 205 M CA 1.873 57.222 55.300 0.081 0.000 1.096 205 M CB -0.576 32.053 32.600 0.048 0.000 1.330 205 M HN 0.150 nan 8.290 nan 0.000 0.403 206 I N 0.223 120.858 120.570 0.108 0.000 2.099 206 I HA -0.332 3.838 4.170 0.000 0.000 0.239 206 I C 2.329 178.530 176.117 0.140 0.000 1.066 206 I CA 1.473 62.851 61.300 0.130 0.000 1.324 206 I CB -0.513 37.571 38.000 0.141 0.000 1.037 206 I HN 0.264 nan 8.210 nan 0.000 0.401 207 L N 0.475 121.795 121.223 0.163 0.000 2.081 207 L HA -0.184 4.156 4.340 0.000 0.000 0.212 207 L C 2.112 179.050 176.870 0.115 0.000 1.080 207 L CA 1.259 56.191 54.840 0.152 0.000 0.754 207 L CB -0.664 41.517 42.059 0.203 0.000 0.893 207 L HN 0.332 nan 8.230 nan 0.000 0.433 208 V N -2.808 117.193 119.914 0.146 0.000 3.499 208 V HA 0.407 4.527 4.120 0.000 0.000 0.308 208 V C 1.199 177.340 176.094 0.079 0.000 1.319 208 V CA 0.125 62.485 62.300 0.100 0.000 1.194 208 V CB -0.778 31.128 31.823 0.137 0.000 1.072 208 V HN 0.489 nan 8.190 nan 0.000 0.426 209 G N 1.042 109.890 108.800 0.080 0.000 2.356 209 G HA2 -0.285 3.675 3.960 0.000 0.000 0.296 209 G HA3 -0.285 3.675 3.960 0.000 0.000 0.296 209 G C 0.103 175.041 174.900 0.063 0.000 1.022 209 G CA 0.492 45.632 45.100 0.067 0.000 0.961 209 G HN 0.814 nan 8.290 nan 0.000 0.510 210 D N -1.166 119.277 120.400 0.073 0.000 2.835 210 D HA -0.168 4.472 4.640 0.000 0.000 0.230 210 D C 0.202 176.535 176.300 0.056 0.000 1.130 210 D CA 1.881 55.919 54.000 0.062 0.000 0.738 210 D CB -1.112 39.720 40.800 0.053 0.000 1.090 210 D HN 0.933 nan 8.370 nan 0.000 0.433 211 D N -0.272 120.168 120.400 0.067 0.000 2.304 211 D HA 0.190 4.830 4.640 0.000 0.000 0.250 211 D C 1.516 177.852 176.300 0.061 0.000 1.107 211 D CA -0.431 53.605 54.000 0.059 0.000 0.885 211 D CB 0.863 41.697 40.800 0.056 0.000 1.192 211 D HN 0.026 nan 8.370 nan 0.000 0.436 212 R N 1.824 122.350 120.500 0.043 0.000 2.159 212 R HA -0.260 4.080 4.340 0.000 0.000 0.252 212 R C 0.172 176.498 176.300 0.042 0.000 1.144 212 R CA 1.494 57.614 56.100 0.034 0.000 0.961 212 R CB -0.070 30.244 30.300 0.025 0.000 0.877 212 R HN 0.507 nan 8.270 nan 0.000 0.444 213 E N 0.547 120.784 120.200 0.061 0.000 1.936 213 E HA 0.017 4.367 4.350 0.000 0.000 0.267 213 E C -0.745 175.951 176.600 0.159 0.000 1.076 213 E CA 0.039 56.490 56.400 0.084 0.000 0.870 213 E CB 0.866 30.610 29.700 0.072 0.000 1.093 213 E HN 0.314 nan 8.360 nan 0.000 0.411 214 T N 0.366 114.994 114.554 0.124 0.000 3.215 214 T HA 0.206 4.556 4.350 0.000 0.000 0.271 214 T C -0.013 174.625 174.700 -0.103 0.000 1.012 214 T CA -0.641 61.514 62.100 0.092 0.000 0.899 214 T CB -0.033 68.822 68.868 -0.021 0.000 1.089 214 T HN 0.147 nan 8.240 nan 0.000 0.552 215 D N 2.309 122.749 120.400 0.066 0.000 2.500 215 D HA 0.466 5.106 4.640 0.000 0.000 0.219 215 D C -0.824 175.561 176.300 0.142 0.000 1.137 215 D CA -0.594 53.410 54.000 0.005 0.000 0.946 215 D CB -0.271 40.537 40.800 0.013 0.000 1.022 215 D HN 0.545 nan 8.370 nan 0.000 0.518 216 F N -0.196 119.748 119.950 -0.010 0.000 2.641 216 F HA 0.440 4.968 4.527 0.002 0.000 0.308 216 F C -0.333 175.463 175.800 -0.006 0.000 1.105 216 F CA -1.595 56.402 58.000 -0.004 0.000 0.964 216 F CB 0.560 39.562 39.000 0.004 0.000 1.294 216 F HN -0.059 nan 8.300 nan 0.000 0.442 217 E N 3.289 123.587 120.200 0.165 0.000 2.418 217 E HA 0.366 4.716 4.350 0.000 0.000 0.261 217 E C -0.726 175.950 176.600 0.128 0.000 1.070 217 E CA -0.448 55.999 56.400 0.078 0.000 0.931 217 E CB 1.373 31.115 29.700 0.071 0.000 0.954 217 E HN 0.917 nan 8.360 nan 0.000 0.439 218 M N 2.939 122.567 119.600 0.047 0.000 2.272 218 M HA 0.187 4.667 4.480 0.000 0.000 0.240 218 M C -1.254 175.074 176.300 0.046 0.000 0.991 218 M CA -0.381 54.964 55.300 0.074 0.000 1.008 218 M CB 1.660 34.277 32.600 0.029 0.000 2.221 218 M HN 0.800 nan 8.290 nan 0.000 0.469 219 S N 2.172 117.919 115.700 0.078 0.000 2.572 219 S HA 0.177 4.647 4.470 0.000 0.000 0.279 219 S C 0.337 175.000 174.600 0.105 0.000 1.341 219 S CA 0.155 58.399 58.200 0.073 0.000 1.043 219 S CB 0.865 64.112 63.200 0.077 0.000 0.887 219 S HN 0.755 nan 8.310 nan 0.000 0.516 220 D N 1.577 122.033 120.400 0.094 0.000 2.182 220 D HA -0.091 4.549 4.640 0.000 0.000 0.201 220 D C 2.025 178.431 176.300 0.177 0.000 0.986 220 D CA 1.317 55.406 54.000 0.148 0.000 0.847 220 D CB -0.125 40.741 40.800 0.109 0.000 0.942 220 D HN 0.583 nan 8.370 nan 0.000 0.467 221 R N 0.330 120.902 120.500 0.122 0.000 2.070 221 R HA -0.100 4.240 4.340 0.000 0.000 0.232 221 R C 2.313 178.679 176.300 0.110 0.000 1.138 221 R CA 1.542 57.702 56.100 0.100 0.000 0.936 221 R CB -0.178 30.173 30.300 0.085 0.000 0.839 221 R HN 0.128 nan 8.270 nan 0.000 0.429 222 S N 0.844 116.620 115.700 0.127 0.000 2.372 222 S HA -0.229 4.241 4.470 0.000 0.000 0.227 222 S C 1.601 176.294 174.600 0.155 0.000 1.044 222 S CA 1.650 59.930 58.200 0.134 0.000 1.050 222 S CB -0.599 62.690 63.200 0.148 0.000 0.901 222 S HN 0.343 nan 8.310 nan 0.000 0.447 223 F N 2.539 122.513 119.950 0.040 0.000 2.120 223 F HA -0.165 4.362 4.527 -0.001 0.000 0.300 223 F C 2.437 178.251 175.800 0.024 0.000 1.095 223 F CA 1.342 59.358 58.000 0.027 0.000 1.249 223 F CB -0.775 38.232 39.000 0.011 0.000 0.995 223 F HN 0.089 nan 8.300 nan 0.000 0.480 224 V N -0.350 119.491 119.914 -0.121 0.000 2.295 224 V HA -0.248 3.872 4.120 0.000 0.000 0.246 224 V C 2.406 178.397 176.094 -0.171 0.000 1.049 224 V CA 3.057 65.230 62.300 -0.211 0.000 1.024 224 V CB -1.164 30.615 31.823 -0.073 0.000 0.648 224 V HN 0.626 nan 8.190 nan 0.000 0.447 225 T N -0.979 113.544 114.554 -0.052 0.000 2.915 225 T HA -0.099 4.251 4.350 0.000 0.000 0.269 225 T C 1.855 176.547 174.700 -0.012 0.000 1.071 225 T CA 1.930 64.028 62.100 -0.003 0.000 1.132 225 T CB -0.542 68.364 68.868 0.062 0.000 0.878 225 T HN 0.560 nan 8.240 nan 0.000 0.479 226 L N -0.025 121.178 121.223 -0.034 0.000 2.179 226 L HA 0.153 4.493 4.340 0.000 0.000 0.208 226 L C 2.749 179.591 176.870 -0.047 0.000 1.096 226 L CA 0.644 55.486 54.840 0.003 0.000 0.779 226 L CB -0.549 41.549 42.059 0.065 0.000 0.922 226 L HN 0.266 nan 8.230 nan 0.000 0.443 227 L N -0.426 120.657 121.223 -0.234 0.000 2.012 227 L HA -0.261 4.079 4.340 0.000 0.000 0.210 227 L C 2.590 179.439 176.870 -0.036 0.000 1.073 227 L CA 1.208 55.913 54.840 -0.225 0.000 0.748 227 L CB -0.385 41.417 42.059 -0.428 0.000 0.891 227 L HN 0.230 nan 8.230 nan 0.000 0.431 228 L N -0.260 120.924 121.223 -0.066 0.000 2.017 228 L HA -0.259 4.081 4.340 0.000 0.000 0.208 228 L C 2.182 179.098 176.870 0.077 0.000 1.073 228 L CA 1.711 56.537 54.840 -0.023 0.000 0.745 228 L CB -0.563 41.445 42.059 -0.085 0.000 0.894 228 L HN 0.212 nan 8.230 nan 0.000 0.432 229 D N -1.710 118.734 120.400 0.073 0.000 2.172 229 D HA -0.281 4.359 4.640 0.000 0.000 0.196 229 D C 1.972 178.351 176.300 0.131 0.000 0.999 229 D CA 1.451 55.508 54.000 0.096 0.000 0.856 229 D CB -0.160 40.700 40.800 0.100 0.000 0.934 229 D HN 0.374 nan 8.370 nan 0.000 0.453 230 Y N -0.482 119.835 120.300 0.028 0.000 2.184 230 Y HA -0.213 4.337 4.550 -0.001 0.000 0.290 230 Y C 2.294 178.221 175.900 0.045 0.000 1.129 230 Y CA 1.212 59.333 58.100 0.035 0.000 1.144 230 Y CB -0.518 37.965 38.460 0.039 0.000 0.995 230 Y HN -0.005 nan 8.280 nan 0.000 0.513 231 Y N 0.937 121.281 120.300 0.072 0.000 2.165 231 Y HA -0.345 4.204 4.550 -0.000 0.000 0.286 231 Y C 2.238 178.096 175.900 -0.070 0.000 1.155 231 Y CA 2.329 60.414 58.100 -0.024 0.000 1.164 231 Y CB -0.339 38.081 38.460 -0.066 0.000 0.978 231 Y HN 0.238 nan 8.280 nan 0.000 0.513 232 Q N -0.716 119.102 119.800 0.029 0.000 2.172 232 Q HA -0.097 4.243 4.340 0.000 0.000 0.200 232 Q C 2.553 178.487 176.000 -0.110 0.000 0.964 232 Q CA 1.674 57.447 55.803 -0.050 0.000 0.855 232 Q CB -0.178 28.579 28.738 0.031 0.000 0.918 232 Q HN 0.544 nan 8.270 nan 0.000 0.444 233 R N 0.306 120.736 120.500 -0.116 0.000 2.210 233 R HA 0.229 4.569 4.340 0.000 0.000 0.203 233 R C 2.048 178.202 176.300 -0.243 0.000 1.010 233 R CA 1.040 57.051 56.100 -0.149 0.000 1.008 233 R CB -1.438 28.796 30.300 -0.111 0.000 0.923 233 R HN 0.295 nan 8.270 nan 0.000 0.469 234 V N -1.287 118.420 119.914 -0.346 0.000 2.649 234 V HA 0.403 4.523 4.120 0.000 0.000 0.248 234 V C 2.208 178.147 176.094 -0.258 0.000 1.054 234 V CA 2.213 64.292 62.300 -0.369 0.000 1.073 234 V CB -0.473 31.075 31.823 -0.459 0.000 0.699 234 V HN 1.015 nan 8.190 nan 0.000 0.463 235 G N -0.852 107.774 108.800 -0.290 0.000 2.254 235 G HA2 -0.205 3.755 3.960 0.000 0.000 0.225 235 G HA3 -0.205 3.755 3.960 0.000 0.000 0.225 235 G C 0.525 175.206 174.900 -0.365 0.000 1.003 235 G CA 0.344 45.281 45.100 -0.273 0.000 0.622 235 G HN 1.290 nan 8.290 nan 0.000 0.507 236 T N 2.298 116.599 114.554 -0.422 0.000 2.367 236 T HA 0.243 4.593 4.350 0.000 0.000 0.207 236 T C 1.168 175.623 174.700 -0.409 0.000 1.065 236 T CA 1.436 63.303 62.100 -0.388 0.000 1.252 236 T CB 0.011 68.679 68.868 -0.333 0.000 1.023 236 T HN 1.149 nan 8.240 nan 0.000 0.462 237 T N -0.007 114.468 114.554 -0.131 0.000 3.266 237 T HA 0.264 4.614 4.350 0.000 0.000 0.278 237 T C 0.241 174.983 174.700 0.069 0.000 1.010 237 T CA -0.793 61.283 62.100 -0.040 0.000 0.909 237 T CB 0.411 69.242 68.868 -0.061 0.000 1.122 237 T HN 0.254 nan 8.240 nan 0.000 0.536 238 K N 2.457 122.964 120.400 0.177 0.000 2.130 238 K HA 0.417 4.737 4.320 0.000 0.000 0.268 238 K C -0.165 176.571 176.600 0.226 0.000 0.983 238 K CA -0.478 55.980 56.287 0.285 0.000 0.893 238 K CB 1.136 33.873 32.500 0.395 0.000 1.066 238 K HN 0.161 nan 8.250 nan 0.000 0.450 239 K N 3.512 123.957 120.400 0.074 0.000 2.185 239 K HA 0.344 4.664 4.320 0.000 0.000 0.269 239 K C 0.348 176.710 176.600 -0.397 0.000 0.987 239 K CA -0.726 55.453 56.287 -0.180 0.000 0.865 239 K CB 1.113 33.561 32.500 -0.087 0.000 1.090 239 K HN 0.489 nan 8.250 nan 0.000 0.450 240 I N 3.367 123.490 120.570 -0.745 0.000 2.668 240 I HA -0.154 4.016 4.170 0.000 0.000 0.285 240 I C 1.091 177.088 176.117 -0.201 0.000 1.168 240 I CA 0.442 61.340 61.300 -0.669 0.000 1.424 240 I CB 0.277 37.934 38.000 -0.572 0.000 1.377 240 I HN 0.642 nan 8.210 nan 0.000 0.560 241 D N 6.343 126.726 120.400 -0.028 0.000 2.433 241 D HA 0.111 4.751 4.640 0.000 0.000 0.211 241 D C -0.017 176.387 176.300 0.174 0.000 1.114 241 D CA 0.123 54.166 54.000 0.071 0.000 0.837 241 D CB 0.725 41.584 40.800 0.097 0.000 0.984 241 D HN 0.219 nan 8.370 nan 0.000 0.505 242 L N 0.997 122.299 121.223 0.130 0.000 2.528 242 L HA 0.404 4.744 4.340 0.000 0.000 0.267 242 L C -1.945 174.992 176.870 0.110 0.000 0.961 242 L CA -0.584 54.362 54.840 0.177 0.000 0.866 242 L CB 2.128 44.267 42.059 0.133 0.000 1.248 242 L HN 0.005 nan 8.230 nan 0.000 0.404 243 L N 6.314 127.625 121.223 0.147 0.000 2.295 243 L HA 0.468 4.808 4.340 0.000 0.000 0.281 243 L C -0.897 176.073 176.870 0.168 0.000 1.018 243 L CA -0.626 54.282 54.840 0.113 0.000 0.841 243 L CB 1.400 43.528 42.059 0.115 0.000 1.218 243 L HN 0.607 nan 8.230 nan 0.000 0.424 244 L N 5.673 126.998 121.223 0.171 0.000 2.260 244 L HA 0.352 4.692 4.340 0.000 0.000 0.289 244 L C -0.686 176.309 176.870 0.208 0.000 1.057 244 L CA -0.504 54.503 54.840 0.278 0.000 0.811 244 L CB 1.179 43.481 42.059 0.405 0.000 1.184 244 L HN 0.405 nan 8.230 nan 0.000 0.429 245 L N 3.153 124.458 121.223 0.137 0.000 2.346 245 L HA 0.743 5.083 4.340 0.000 0.000 0.274 245 L C 0.138 176.822 176.870 -0.310 0.000 1.007 245 L CA 0.158 54.956 54.840 -0.070 0.000 0.818 245 L CB 1.985 43.977 42.059 -0.110 0.000 1.284 245 L HN 0.618 nan 8.230 nan 0.000 0.424 246 T N 0.923 115.228 114.554 -0.415 0.000 2.626 246 T HA 0.405 4.755 4.350 0.000 0.000 0.299 246 T C -1.442 173.017 174.700 -0.403 0.000 1.181 246 T CA -0.685 61.049 62.100 -0.609 0.000 1.053 246 T CB 1.097 69.346 68.868 -1.032 0.000 1.566 246 T HN 0.718 nan 8.240 nan 0.000 0.486 247 N N 1.971 120.439 118.700 -0.387 0.000 2.589 247 N HA 0.349 5.089 4.740 0.000 0.000 0.232 247 N C -0.586 174.737 175.510 -0.312 0.000 1.015 247 N CA -0.837 52.030 53.050 -0.305 0.000 0.931 247 N CB 0.317 38.637 38.487 -0.279 0.000 1.150 247 N HN 0.341 nan 8.380 nan 0.000 0.512 248 N N 1.621 120.189 118.700 -0.219 0.000 2.463 248 N HA 0.247 4.987 4.740 0.000 0.000 0.270 248 N C -0.249 175.153 175.510 -0.179 0.000 1.205 248 N CA -0.184 52.769 53.050 -0.163 0.000 0.974 248 N CB 0.871 39.348 38.487 -0.016 0.000 1.197 248 N HN 0.334 nan 8.380 nan 0.000 0.504 249 F N 0.212 120.158 119.950 -0.007 0.000 2.450 249 F HA 0.031 4.558 4.527 0.000 0.000 0.339 249 F C 1.412 177.211 175.800 -0.002 0.000 1.146 249 F CA 0.353 58.350 58.000 -0.005 0.000 1.267 249 F CB 0.275 39.277 39.000 0.004 0.000 1.178 249 F HN 0.461 nan 8.300 nan 0.000 0.585 250 D N 1.268 121.782 120.400 0.191 0.000 2.897 250 D HA -0.165 4.475 4.640 0.000 0.000 0.250 250 D C 0.833 177.171 176.300 0.063 0.000 1.086 250 D CA 0.607 54.671 54.000 0.108 0.000 0.799 250 D CB -0.776 40.082 40.800 0.098 0.000 1.043 250 D HN 0.683 nan 8.370 nan 0.000 0.427 251 T N -0.269 114.308 114.554 0.039 0.000 3.007 251 T HA -0.131 4.219 4.350 0.000 0.000 0.270 251 T C 1.639 176.348 174.700 0.014 0.000 1.107 251 T CA 1.201 63.304 62.100 0.006 0.000 1.118 251 T CB -0.076 68.782 68.868 -0.017 0.000 0.889 251 T HN 0.391 nan 8.240 nan 0.000 0.506 252 N N 1.366 120.086 118.700 0.032 0.000 2.149 252 N HA -0.089 4.651 4.740 0.000 0.000 0.188 252 N C 1.678 177.208 175.510 0.032 0.000 1.019 252 N CA 1.597 54.669 53.050 0.038 0.000 0.857 252 N CB -0.111 38.404 38.487 0.046 0.000 0.997 252 N HN 0.398 nan 8.380 nan 0.000 0.426 253 M N -1.569 118.052 119.600 0.034 0.000 2.858 253 M HA 0.207 4.688 4.480 0.000 0.000 0.255 253 M C 0.213 176.522 176.300 0.014 0.000 1.336 253 M CA 0.425 55.743 55.300 0.030 0.000 1.220 253 M CB -0.476 32.156 32.600 0.053 0.000 1.252 253 M HN -0.043 nan 8.290 nan 0.000 0.538 254 N N 2.280 120.994 118.700 0.022 0.000 2.441 254 N HA 0.031 4.771 4.740 0.000 0.000 0.225 254 N C -0.179 175.312 175.510 -0.033 0.000 1.208 254 N CA 0.067 53.122 53.050 0.008 0.000 0.847 254 N CB -0.743 37.768 38.487 0.039 0.000 1.121 254 N HN 0.313 nan 8.380 nan 0.000 0.479 255 N N 1.893 120.567 118.700 -0.044 0.000 2.434 255 N HA -0.056 4.684 4.740 0.000 0.000 0.268 255 N C 1.132 176.585 175.510 -0.095 0.000 1.256 255 N CA 0.219 53.228 53.050 -0.068 0.000 0.914 255 N CB 0.832 39.282 38.487 -0.062 0.000 1.088 255 N HN 0.197 nan 8.380 nan 0.000 0.478 256 K N 3.322 123.639 120.400 -0.139 0.000 2.015 256 K HA -0.244 4.076 4.320 0.000 0.000 0.220 256 K C 1.789 178.337 176.600 -0.088 0.000 1.055 256 K CA 1.630 57.793 56.287 -0.207 0.000 0.951 256 K CB -0.201 32.051 32.500 -0.414 0.000 0.725 256 K HN 0.505 nan 8.250 nan 0.000 0.449 257 L N 1.668 122.897 121.223 0.011 0.000 2.012 257 L HA -0.227 4.113 4.340 0.000 0.000 0.210 257 L C 2.159 178.966 176.870 -0.105 0.000 1.073 257 L CA 1.805 56.698 54.840 0.088 0.000 0.748 257 L CB -0.665 41.398 42.059 0.006 0.000 0.891 257 L HN 0.335 nan 8.230 nan 0.000 0.431 258 Q N -0.964 118.745 119.800 -0.152 0.000 2.170 258 Q HA -0.242 4.098 4.340 0.000 0.000 0.203 258 Q C 2.055 177.982 176.000 -0.122 0.000 0.976 258 Q CA 1.896 57.584 55.803 -0.192 0.000 0.858 258 Q CB -0.173 28.448 28.738 -0.194 0.000 0.907 258 Q HN 0.751 nan 8.270 nan 0.000 0.433 259 Q N 0.323 120.075 119.800 -0.080 0.000 2.083 259 Q HA -0.135 4.205 4.340 0.000 0.000 0.198 259 Q C 2.165 178.143 176.000 -0.037 0.000 0.969 259 Q CA 0.914 56.681 55.803 -0.060 0.000 0.838 259 Q CB -0.389 28.317 28.738 -0.053 0.000 0.900 259 Q HN 0.245 nan 8.270 nan 0.000 0.436 260 L N 1.479 122.710 121.223 0.012 0.000 1.970 260 L HA -0.200 4.140 4.340 0.000 0.000 0.212 260 L C 2.306 179.201 176.870 0.041 0.000 1.071 260 L CA 2.027 56.911 54.840 0.073 0.000 0.751 260 L CB -0.457 41.714 42.059 0.186 0.000 0.889 260 L HN 0.027 nan 8.230 nan 0.000 0.432 261 K N -0.467 119.917 120.400 -0.026 0.000 2.071 261 K HA -0.269 4.051 4.320 0.000 0.000 0.217 261 K C 2.008 178.601 176.600 -0.012 0.000 1.054 261 K CA 2.688 58.939 56.287 -0.059 0.000 0.937 261 K CB -0.439 31.921 32.500 -0.234 0.000 0.719 261 K HN 0.429 nan 8.250 nan 0.000 0.454 262 I N 0.472 121.020 120.570 -0.036 0.000 2.113 262 I HA -0.327 3.843 4.170 0.000 0.000 0.238 262 I C 2.108 178.181 176.117 -0.073 0.000 1.070 262 I CA 1.313 62.597 61.300 -0.026 0.000 1.332 262 I CB -0.308 37.662 38.000 -0.051 0.000 1.044 262 I HN 0.148 nan 8.210 nan 0.000 0.402 263 L N 0.373 121.541 121.223 -0.091 0.000 2.081 263 L HA -0.256 4.084 4.340 0.000 0.000 0.212 263 L C 2.465 179.287 176.870 -0.080 0.000 1.080 263 L CA 1.542 56.305 54.840 -0.128 0.000 0.754 263 L CB -0.702 41.289 42.059 -0.113 0.000 0.893 263 L HN 0.270 nan 8.230 nan 0.000 0.433 264 E N -0.290 119.911 120.200 0.003 0.000 2.031 264 E HA -0.188 4.162 4.350 0.000 0.000 0.193 264 E C 2.315 178.928 176.600 0.022 0.000 0.994 264 E CA 1.638 58.065 56.400 0.045 0.000 0.800 264 E CB -0.084 29.695 29.700 0.132 0.000 0.752 264 E HN 0.486 nan 8.360 nan 0.000 0.447 265 S N 1.486 117.209 115.700 0.038 0.000 2.353 265 S HA -0.146 4.324 4.470 0.000 0.000 0.222 265 S C 1.970 176.573 174.600 0.004 0.000 1.035 265 S CA 0.993 59.235 58.200 0.070 0.000 1.025 265 S CB -0.368 62.936 63.200 0.173 0.000 0.902 265 S HN 0.166 nan 8.310 nan 0.000 0.440 266 L N 2.160 123.316 121.223 -0.111 0.000 2.700 266 L HA 0.080 4.420 4.340 0.000 0.000 0.240 266 L C 0.676 177.458 176.870 -0.146 0.000 1.162 266 L CA 0.152 54.875 54.840 -0.195 0.000 0.874 266 L CB -1.301 40.534 42.059 -0.374 0.000 1.001 266 L HN 0.379 nan 8.230 nan 0.000 0.447 267 N N -0.014 118.617 118.700 -0.115 0.000 2.705 267 N HA -0.274 4.466 4.740 0.000 0.000 0.255 267 N C 0.439 175.870 175.510 -0.132 0.000 1.008 267 N CA 0.760 53.739 53.050 -0.118 0.000 0.742 267 N CB -0.813 37.612 38.487 -0.104 0.000 0.906 267 N HN 0.399 nan 8.380 nan 0.000 0.541 268 M N -0.626 118.860 119.600 -0.190 0.000 2.461 268 M HA 0.212 4.692 4.480 0.000 0.000 0.255 268 M C 0.165 176.309 176.300 -0.260 0.000 1.137 268 M CA 0.220 55.361 55.300 -0.265 0.000 1.086 268 M CB 0.371 32.706 32.600 -0.441 0.000 1.356 268 M HN 0.183 nan 8.290 nan 0.000 0.487 269 L N 0.361 121.468 121.223 -0.192 0.000 2.334 269 L HA 0.376 4.716 4.340 0.000 0.000 0.275 269 L C 0.409 177.196 176.870 -0.137 0.000 1.036 269 L CA -0.874 53.865 54.840 -0.169 0.000 0.807 269 L CB 0.807 42.807 42.059 -0.098 0.000 1.231 269 L HN -0.040 nan 8.230 nan 0.000 0.438 270 K N 0.604 120.932 120.400 -0.119 0.000 2.494 270 K HA -0.035 4.285 4.320 0.000 0.000 0.273 270 K C 1.186 177.727 176.600 -0.098 0.000 0.970 270 K CA 0.363 56.599 56.287 -0.085 0.000 0.963 270 K CB 0.813 33.284 32.500 -0.048 0.000 0.913 270 K HN 0.841 nan 8.250 nan 0.000 0.502 271 S N 1.174 116.818 115.700 -0.094 0.000 2.500 271 S HA -0.132 4.338 4.470 0.000 0.000 0.239 271 S C 0.720 175.249 174.600 -0.118 0.000 0.989 271 S CA 1.087 59.222 58.200 -0.108 0.000 0.951 271 S CB -0.265 62.881 63.200 -0.090 0.000 0.759 271 S HN 0.719 nan 8.310 nan 0.000 0.523 272 N N 0.127 118.758 118.700 -0.115 0.000 2.517 272 N HA 0.139 4.879 4.740 0.000 0.000 0.285 272 N C -0.485 174.891 175.510 -0.223 0.000 1.528 272 N CA -0.575 52.373 53.050 -0.170 0.000 0.892 272 N CB -0.777 37.638 38.487 -0.120 0.000 1.356 272 N HN 0.314 nan 8.380 nan 0.000 0.495 273 C N 1.422 120.639 119.300 -0.139 0.000 2.634 273 C HA 0.293 4.753 4.460 0.000 0.000 0.418 273 C C -0.088 174.890 174.990 -0.020 0.000 1.373 273 C CA -0.198 58.791 59.018 -0.048 0.000 1.756 273 C CB -1.364 26.366 27.740 -0.015 0.000 2.589 273 C HN 0.440 nan 8.230 nan 0.000 0.602 274 Y N 3.959 124.356 120.300 0.161 0.000 2.313 274 Y HA 0.470 5.020 4.550 -0.000 0.000 0.332 274 Y C 0.498 176.527 175.900 0.216 0.000 1.071 274 Y CA -0.173 58.057 58.100 0.217 0.000 1.169 274 Y CB 1.104 39.738 38.460 0.289 0.000 1.192 274 Y HN 0.464 nan 8.280 nan 0.000 0.487 275 V N 6.049 126.212 119.914 0.414 0.000 2.326 275 V HA 0.265 4.385 4.120 0.000 0.000 0.281 275 V C -0.489 175.816 176.094 0.352 0.000 1.015 275 V CA -0.832 61.681 62.300 0.356 0.000 0.823 275 V CB 1.172 33.204 31.823 0.349 0.000 1.009 275 V HN 0.606 nan 8.190 nan 0.000 0.436 276 L N 5.824 127.231 121.223 0.306 0.000 2.275 276 L HA 0.604 4.944 4.340 0.000 0.000 0.288 276 L C -0.249 176.803 176.870 0.303 0.000 1.046 276 L CA -0.114 54.901 54.840 0.291 0.000 0.805 276 L CB 0.993 43.219 42.059 0.278 0.000 1.193 276 L HN 0.808 nan 8.230 nan 0.000 0.426 277 D N 4.636 125.208 120.400 0.288 0.000 2.454 277 D HA 0.183 4.823 4.640 0.000 0.000 0.247 277 D C -1.129 175.282 176.300 0.185 0.000 1.129 277 D CA -0.412 53.674 54.000 0.144 0.000 0.877 277 D CB 1.056 41.863 40.800 0.012 0.000 1.082 277 D HN 0.429 nan 8.370 nan 0.000 0.537 278 Y N 0.515 120.870 120.300 0.091 0.000 2.528 278 Y HA 0.614 5.164 4.550 0.000 0.000 0.335 278 Y C -0.106 175.806 175.900 0.020 0.000 1.093 278 Y CA -0.748 57.426 58.100 0.123 0.000 1.134 278 Y CB 1.594 40.189 38.460 0.224 0.000 1.253 278 Y HN 0.607 nan 8.280 nan 0.000 0.478 279 Q N 1.133 121.016 119.800 0.139 0.000 3.092 279 Q HA 0.193 4.533 4.340 0.000 0.000 0.310 279 Q C -1.704 174.370 176.000 0.122 0.000 0.885 279 Q CA -0.658 55.122 55.803 -0.038 0.000 0.838 279 Q CB 0.064 28.690 28.738 -0.187 0.000 1.649 279 Q HN 0.819 nan 8.270 nan 0.000 0.525 280 I N -0.092 120.494 120.570 0.026 0.000 3.136 280 I HA 0.103 4.273 4.170 0.000 0.000 0.262 280 I C 0.683 176.818 176.117 0.030 0.000 1.132 280 I CA 0.321 61.668 61.300 0.079 0.000 1.450 280 I CB 0.541 38.581 38.000 0.067 0.000 1.315 280 I HN 0.599 nan 8.210 nan 0.000 0.460 281 T N 3.592 118.134 114.554 -0.020 0.000 2.888 281 T HA 0.201 4.551 4.350 0.000 0.000 0.301 281 T C -0.134 174.559 174.700 -0.012 0.000 1.001 281 T CA 0.040 62.126 62.100 -0.022 0.000 1.147 281 T CB 0.914 69.749 68.868 -0.055 0.000 0.931 281 T HN -0.120 nan 8.240 nan 0.000 0.541 282 V N 5.323 125.243 119.914 0.009 0.000 2.370 282 V HA 0.477 4.597 4.120 0.000 0.000 0.279 282 V C -0.023 176.079 176.094 0.014 0.000 1.029 282 V CA -0.904 61.411 62.300 0.024 0.000 0.870 282 V CB 1.276 33.125 31.823 0.044 0.000 0.984 282 V HN 0.991 nan 8.190 nan 0.000 0.451 283 D N 3.261 123.668 120.400 0.012 0.000 2.846 283 D HA 0.268 4.908 4.640 0.000 0.000 0.273 283 D C 0.815 177.132 176.300 0.030 0.000 1.145 283 D CA -0.745 53.263 54.000 0.013 0.000 1.091 283 D CB 0.909 41.707 40.800 -0.005 0.000 1.364 283 D HN 0.191 nan 8.370 nan 0.000 0.613 284 Q N -0.384 119.434 119.800 0.030 0.000 2.123 284 Q HA 0.023 4.363 4.340 0.000 0.000 0.199 284 Q C 1.725 177.758 176.000 0.055 0.000 0.966 284 Q CA 1.466 57.296 55.803 0.046 0.000 0.845 284 Q CB -0.566 28.198 28.738 0.044 0.000 0.907 284 Q HN 0.381 nan 8.270 nan 0.000 0.439 285 V N 0.868 120.803 119.914 0.035 0.000 2.282 285 V HA -0.361 3.759 4.120 0.000 0.000 0.249 285 V C 2.365 178.507 176.094 0.080 0.000 1.057 285 V CA 2.434 64.753 62.300 0.032 0.000 1.032 285 V CB -1.419 30.392 31.823 -0.020 0.000 0.645 285 V HN 0.720 nan 8.190 nan 0.000 0.447 286 T N -0.740 113.851 114.554 0.062 0.000 2.720 286 T HA -0.184 4.166 4.350 0.000 0.000 0.268 286 T C 1.938 176.751 174.700 0.188 0.000 1.037 286 T CA 1.549 63.721 62.100 0.121 0.000 1.144 286 T CB -0.606 68.304 68.868 0.070 0.000 0.864 286 T HN 0.530 nan 8.240 nan 0.000 0.444 287 A N 2.751 125.648 122.820 0.127 0.000 1.845 287 A HA -0.136 4.184 4.320 0.000 0.000 0.215 287 A C 2.294 179.962 177.584 0.139 0.000 1.195 287 A CA 1.803 53.908 52.037 0.114 0.000 0.616 287 A CB -1.211 17.838 19.000 0.083 0.000 0.832 287 A HN 0.665 nan 8.150 nan 0.000 0.443 288 N N -1.372 117.412 118.700 0.140 0.000 2.091 288 N HA -0.224 4.516 4.740 0.000 0.000 0.193 288 N C 1.580 177.189 175.510 0.166 0.000 1.021 288 N CA 1.690 54.827 53.050 0.145 0.000 0.862 288 N CB -0.330 38.215 38.487 0.097 0.000 1.018 288 N HN 0.529 nan 8.380 nan 0.000 0.429 289 F N 2.449 122.414 119.950 0.026 0.000 2.051 289 F HA -0.135 4.392 4.527 -0.000 0.000 0.296 289 F C 2.082 177.907 175.800 0.041 0.000 1.122 289 F CA 1.424 59.429 58.000 0.010 0.000 1.201 289 F CB -0.410 38.580 39.000 -0.017 0.000 0.978 289 F HN 0.001 nan 8.300 nan 0.000 0.472 290 N N 0.358 119.088 118.700 0.050 0.000 2.166 290 N HA -0.174 4.566 4.740 0.000 0.000 0.186 290 N C 2.058 177.517 175.510 -0.086 0.000 1.019 290 N CA 1.741 54.754 53.050 -0.061 0.000 0.856 290 N CB -0.720 37.829 38.487 0.104 0.000 0.993 290 N HN 0.471 nan 8.380 nan 0.000 0.426 291 S N -0.273 115.447 115.700 0.033 0.000 2.423 291 S HA -0.123 4.347 4.470 0.000 0.000 0.231 291 S C 1.995 176.766 174.600 0.286 0.000 1.014 291 S CA 0.370 58.623 58.200 0.088 0.000 0.965 291 S CB -0.579 62.726 63.200 0.174 0.000 0.785 291 S HN 0.445 nan 8.310 nan 0.000 0.495 292 Y N 2.403 122.730 120.300 0.046 0.000 2.153 292 Y HA 0.031 4.582 4.550 0.000 0.000 0.289 292 Y C 2.381 178.170 175.900 -0.184 0.000 1.119 292 Y CA 1.333 59.422 58.100 -0.019 0.000 1.116 292 Y CB -0.594 37.790 38.460 -0.127 0.000 1.004 292 Y HN 0.087 nan 8.280 nan 0.000 0.501 293 V N 0.798 120.467 119.914 -0.407 0.000 2.252 293 V HA -0.330 3.790 4.120 0.000 0.000 0.249 293 V C 1.742 177.559 176.094 -0.462 0.000 1.056 293 V CA 2.519 64.368 62.300 -0.752 0.000 1.022 293 V CB -0.633 30.431 31.823 -1.265 0.000 0.641 293 V HN 0.414 nan 8.190 nan 0.000 0.445 294 E N -0.019 119.982 120.200 -0.332 0.000 2.489 294 E HA 0.174 4.524 4.350 0.000 0.000 0.193 294 E C 1.089 177.634 176.600 -0.091 0.000 1.057 294 E CA 0.161 56.474 56.400 -0.146 0.000 0.866 294 E CB 0.036 29.688 29.700 -0.080 0.000 0.916 294 E HN 0.633 nan 8.360 nan 0.000 0.500 295 G N 1.543 110.307 108.800 -0.059 0.000 2.467 295 G HA2 0.348 4.308 3.960 0.000 0.000 0.257 295 G HA3 0.348 4.308 3.960 0.000 0.000 0.257 295 G C 0.317 175.239 174.900 0.037 0.000 1.227 295 G CA -0.655 44.468 45.100 0.038 0.000 0.835 295 G HN 0.205 nan 8.290 nan 0.000 0.556 296 I N 0.442 121.033 120.570 0.035 0.000 2.993 296 I HA 0.234 4.404 4.170 0.000 0.000 0.286 296 I C -1.619 174.531 176.117 0.056 0.000 1.215 296 I CA -1.482 59.834 61.300 0.026 0.000 1.393 296 I CB 0.621 38.617 38.000 -0.006 0.000 1.371 296 I HN 0.225 nan 8.210 nan 0.000 0.602 297 P HA -0.193 nan 4.420 nan 0.000 0.215 297 P C 1.432 178.719 177.300 -0.022 0.000 1.153 297 P CA 2.136 65.327 63.100 0.152 0.000 0.853 297 P CB -0.043 31.822 31.700 0.275 0.000 0.788 298 A N -1.336 121.390 122.820 -0.157 0.000 1.972 298 A HA -0.204 4.116 4.320 0.000 0.000 0.219 298 A C 2.073 179.336 177.584 -0.535 0.000 1.169 298 A CA 1.323 53.114 52.037 -0.409 0.000 0.635 298 A CB -1.772 17.034 19.000 -0.323 0.000 0.810 298 A HN 0.162 nan 8.150 nan 0.000 0.446 299 F N 0.423 120.174 119.950 -0.332 0.000 2.163 299 F HA -0.043 4.484 4.527 0.000 0.000 0.297 299 F C 2.311 178.054 175.800 -0.095 0.000 1.094 299 F CA 1.480 59.347 58.000 -0.221 0.000 1.290 299 F CB -0.225 38.703 39.000 -0.120 0.000 1.017 299 F HN 0.103 nan 8.300 nan 0.000 0.483 300 R N -0.183 120.215 120.500 -0.170 0.000 2.075 300 R HA -0.123 4.217 4.340 0.000 0.000 0.232 300 R C 2.422 178.739 176.300 0.028 0.000 1.126 300 R CA 1.455 57.498 56.100 -0.094 0.000 0.963 300 R CB -0.422 29.825 30.300 -0.088 0.000 0.858 300 R HN 0.228 nan 8.270 nan 0.000 0.435 301 R N 0.049 120.503 120.500 -0.076 0.000 2.081 301 R HA -0.164 4.176 4.340 0.000 0.000 0.235 301 R C 1.834 178.141 176.300 0.013 0.000 1.131 301 R CA 1.701 57.679 56.100 -0.204 0.000 0.960 301 R CB -0.122 29.685 30.300 -0.821 0.000 0.856 301 R HN 0.294 nan 8.270 nan 0.000 0.436 302 H N -0.092 118.851 119.070 -0.212 0.000 2.333 302 H HA -0.049 4.507 4.556 0.000 0.000 0.302 302 H C 1.821 177.053 175.328 -0.160 0.000 1.075 302 H CA 1.504 57.452 56.048 -0.167 0.000 1.348 302 H CB -0.548 29.122 29.762 -0.152 0.000 1.393 302 H HN 0.371 nan 8.280 nan 0.000 0.509 303 E N 1.271 121.367 120.200 -0.173 0.000 2.108 303 E HA -0.183 4.167 4.350 0.000 0.000 0.203 303 E C 2.050 178.652 176.600 0.003 0.000 1.022 303 E CA 1.807 58.095 56.400 -0.186 0.000 0.823 303 E CB -0.630 28.906 29.700 -0.272 0.000 0.744 303 E HN 0.505 nan 8.360 nan 0.000 0.456 304 I N 0.454 121.064 120.570 0.066 0.000 2.142 304 I HA -0.257 3.913 4.170 0.000 0.000 0.240 304 I C 2.562 178.780 176.117 0.168 0.000 1.078 304 I CA 1.148 62.518 61.300 0.117 0.000 1.343 304 I CB -0.601 37.504 38.000 0.175 0.000 1.046 304 I HN 0.300 nan 8.210 nan 0.000 0.405 305 A N 2.091 124.977 122.820 0.110 0.000 1.865 305 A HA -0.278 4.042 4.320 0.000 0.000 0.217 305 A C 1.951 179.575 177.584 0.068 0.000 1.191 305 A CA 2.597 54.677 52.037 0.072 0.000 0.623 305 A CB -1.193 17.804 19.000 -0.004 0.000 0.826 305 A HN 0.667 nan 8.150 nan 0.000 0.444 306 N N -1.060 117.674 118.700 0.056 0.000 2.309 306 N HA -0.116 4.624 4.740 0.000 0.000 0.182 306 N C 1.373 176.932 175.510 0.082 0.000 1.018 306 N CA 1.563 54.638 53.050 0.042 0.000 0.876 306 N CB -0.726 37.775 38.487 0.023 0.000 0.972 306 N HN 0.502 nan 8.380 nan 0.000 0.434 307 F N 0.896 120.849 119.950 0.005 0.000 2.102 307 F HA 0.010 4.537 4.527 -0.000 0.000 0.298 307 F C 1.700 177.549 175.800 0.081 0.000 1.105 307 F CA 0.904 58.918 58.000 0.024 0.000 1.239 307 F CB -0.263 38.732 39.000 -0.009 0.000 0.991 307 F HN -0.029 nan 8.300 nan 0.000 0.474 308 L N 1.663 122.969 121.223 0.138 0.000 1.989 308 L HA -0.164 4.176 4.340 0.000 0.000 0.211 308 L C 2.916 179.750 176.870 -0.061 0.000 1.071 308 L CA 2.883 57.771 54.840 0.081 0.000 0.749 308 L CB -1.888 40.293 42.059 0.205 0.000 0.890 308 L HN 0.264 nan 8.230 nan 0.000 0.431 309 K N -0.108 120.269 120.400 -0.038 0.000 2.032 309 K HA -0.228 4.092 4.320 0.000 0.000 0.209 309 K C 2.292 178.835 176.600 -0.095 0.000 1.048 309 K CA 2.036 58.286 56.287 -0.062 0.000 0.927 309 K CB -0.896 31.579 32.500 -0.042 0.000 0.712 309 K HN 0.328 nan 8.250 nan 0.000 0.441 310 K N 0.101 120.439 120.400 -0.103 0.000 2.031 310 K HA -0.046 4.274 4.320 0.000 0.000 0.205 310 K C 2.381 178.885 176.600 -0.160 0.000 1.049 310 K CA 1.469 57.693 56.287 -0.105 0.000 0.939 310 K CB -0.047 32.414 32.500 -0.065 0.000 0.717 310 K HN 0.391 nan 8.250 nan 0.000 0.438 311 R N 0.561 120.881 120.500 -0.299 0.000 2.223 311 R HA 0.081 4.421 4.340 0.000 0.000 0.198 311 R C 0.655 176.857 176.300 -0.164 0.000 0.984 311 R CA 0.036 55.962 56.100 -0.291 0.000 1.018 311 R CB 0.234 30.195 30.300 -0.566 0.000 0.945 311 R HN -0.005 nan 8.270 nan 0.000 0.479 312 K N 2.518 122.760 120.400 -0.263 0.000 2.378 312 K HA -0.003 4.317 4.320 0.000 0.000 0.288 312 K C -0.506 175.827 176.600 -0.444 0.000 1.057 312 K CA 0.257 56.158 56.287 -0.644 0.000 0.971 312 K CB 0.655 32.789 32.500 -0.610 0.000 0.975 312 K HN -0.031 nan 8.250 nan 0.000 0.475 313 T N 1.446 115.729 114.554 -0.452 0.000 2.940 313 T HA 0.379 4.729 4.350 0.000 0.000 0.288 313 T C -2.039 172.505 174.700 -0.260 0.000 1.033 313 T CA -2.105 59.839 62.100 -0.260 0.000 1.033 313 T CB 1.629 70.407 68.868 -0.149 0.000 1.079 313 T HN 0.295 nan 8.240 nan 0.000 0.496 314 P HA 0.081 nan 4.420 nan 0.000 0.222 314 P C 1.445 178.682 177.300 -0.106 0.000 1.147 314 P CA 1.264 64.284 63.100 -0.134 0.000 0.790 314 P CB -0.151 31.494 31.700 -0.092 0.000 0.780 315 K N -0.750 119.596 120.400 -0.091 0.000 2.137 315 K HA -0.023 4.297 4.320 0.000 0.000 0.202 315 K C 2.043 178.617 176.600 -0.043 0.000 1.052 315 K CA 1.588 57.844 56.287 -0.051 0.000 0.961 315 K CB -2.121 30.360 32.500 -0.031 0.000 0.741 315 K HN 0.294 nan 8.250 nan 0.000 0.452 316 N N 1.070 119.714 118.700 -0.092 0.000 2.216 316 N HA 0.159 4.899 4.740 0.000 0.000 0.183 316 N C 2.460 177.902 175.510 -0.113 0.000 1.017 316 N CA 1.875 54.902 53.050 -0.039 0.000 0.861 316 N CB -0.700 37.725 38.487 -0.104 0.000 0.986 316 N HN 0.755 nan 8.380 nan 0.000 0.428 317 A N 1.058 123.662 122.820 -0.360 0.000 1.957 317 A HA -0.358 3.962 4.320 0.000 0.000 0.224 317 A C 1.824 179.412 177.584 0.007 0.000 1.287 317 A CA 2.381 54.226 52.037 -0.321 0.000 0.682 317 A CB -0.930 17.945 19.000 -0.208 0.000 0.833 317 A HN 0.620 nan 8.150 nan 0.000 0.482 318 D N -0.159 120.282 120.400 0.067 0.000 2.224 318 D HA -0.020 4.620 4.640 0.000 0.000 0.205 318 D C 0.485 176.887 176.300 0.171 0.000 0.965 318 D CA 0.465 54.527 54.000 0.102 0.000 0.852 318 D CB -0.183 40.654 40.800 0.063 0.000 0.947 318 D HN 0.689 nan 8.370 nan 0.000 0.494 319 E N 0.630 120.995 120.200 0.276 0.000 2.534 319 E HA -0.123 4.227 4.350 0.000 0.000 0.264 319 E C 1.076 177.760 176.600 0.141 0.000 0.981 319 E CA -0.446 56.089 56.400 0.225 0.000 0.948 319 E CB 0.753 30.604 29.700 0.253 0.000 0.934 319 E HN -0.028 nan 8.360 nan 0.000 0.459 320 L N 3.889 125.155 121.223 0.071 0.000 2.081 320 L HA -0.225 4.115 4.340 0.000 0.000 0.212 320 L C 1.987 178.850 176.870 -0.012 0.000 1.080 320 L CA 1.672 56.555 54.840 0.070 0.000 0.754 320 L CB -0.504 41.632 42.059 0.128 0.000 0.893 320 L HN 0.717 nan 8.230 nan 0.000 0.433 321 I N -5.259 115.228 120.570 -0.139 0.000 2.530 321 I HA -0.248 3.922 4.170 0.000 0.000 0.257 321 I C 1.614 177.544 176.117 -0.312 0.000 1.179 321 I CA 1.400 62.527 61.300 -0.288 0.000 1.440 321 I CB -0.610 37.139 38.000 -0.417 0.000 1.087 321 I HN 0.006 nan 8.210 nan 0.000 0.440 322 F N 1.238 121.232 119.950 0.074 0.000 2.776 322 F HA 0.253 4.780 4.527 -0.000 0.000 0.300 322 F C 2.088 177.861 175.800 -0.045 0.000 1.116 322 F CA 0.349 58.380 58.000 0.052 0.000 1.375 322 F CB -0.188 38.827 39.000 0.026 0.000 1.109 322 F HN -0.021 nan 8.300 nan 0.000 0.585 323 K N -1.317 119.048 120.400 -0.059 0.000 2.312 323 K HA 0.126 4.446 4.320 0.000 0.000 0.206 323 K C -0.135 176.197 176.600 -0.447 0.000 1.121 323 K CA 0.466 56.542 56.287 -0.352 0.000 0.923 323 K CB 0.106 32.199 32.500 -0.679 0.000 1.162 323 K HN 0.017 nan 8.250 nan 0.000 0.478 324 Y N 2.120 122.432 120.300 0.021 0.000 2.883 324 Y HA 0.068 4.618 4.550 -0.000 0.000 0.385 324 Y C 1.219 177.102 175.900 -0.029 0.000 1.067 324 Y CA -1.137 56.959 58.100 -0.006 0.000 1.682 324 Y CB -0.281 38.161 38.460 -0.030 0.000 1.606 324 Y HN -0.113 nan 8.280 nan 0.000 0.508 325 V N -1.232 118.721 119.914 0.065 0.000 3.140 325 V HA 0.141 4.261 4.120 0.000 0.000 0.269 325 V C 1.066 177.169 176.094 0.016 0.000 1.149 325 V CA 0.826 63.140 62.300 0.024 0.000 1.162 325 V CB -1.336 30.540 31.823 0.089 0.000 0.756 325 V HN 0.703 nan 8.190 nan 0.000 0.523 326 G N 0.100 108.940 108.800 0.065 0.000 2.710 326 G HA2 -0.095 3.865 3.960 0.000 0.000 0.668 326 G HA3 -0.095 3.865 3.960 0.000 0.000 0.668 326 G C -0.575 174.429 174.900 0.173 0.000 1.320 326 G CA -0.347 44.824 45.100 0.119 0.000 0.860 326 G HN 0.802 nan 8.290 nan 0.000 0.538 327 R N 0.253 120.878 120.500 0.210 0.000 2.510 327 R HA 0.263 4.604 4.340 0.000 0.000 0.294 327 R C 1.233 177.558 176.300 0.042 0.000 1.056 327 R CA -0.490 55.654 56.100 0.074 0.000 0.918 327 R CB 1.021 31.329 30.300 0.014 0.000 1.187 327 R HN 0.854 nan 8.270 nan 0.000 0.437 328 W N 4.153 125.467 121.300 0.023 0.000 2.425 328 W HA -0.162 4.497 4.660 -0.000 0.000 0.277 328 W C 0.628 177.065 176.519 -0.136 0.000 1.231 328 W CA 1.417 58.720 57.345 -0.070 0.000 1.248 328 W CB -0.426 29.006 29.460 -0.046 0.000 1.117 328 W HN 0.637 nan 8.180 nan 0.000 0.568 329 N N 1.133 119.280 118.700 -0.923 0.000 2.571 329 N HA -0.004 4.736 4.740 0.000 0.000 0.189 329 N C 0.363 175.501 175.510 -0.620 0.000 1.154 329 N CA 0.208 52.639 53.050 -1.032 0.000 0.907 329 N CB -0.385 37.109 38.487 -1.654 0.000 0.977 329 N HN 0.050 nan 8.380 nan 0.000 0.449 330 I N 1.590 121.954 120.570 -0.344 0.000 2.325 330 I HA 0.166 4.336 4.170 0.000 0.000 0.291 330 I C -0.205 175.782 176.117 -0.217 0.000 1.019 330 I CA -1.011 60.162 61.300 -0.211 0.000 1.302 330 I CB 0.827 38.763 38.000 -0.107 0.000 1.401 330 I HN 0.191 nan 8.210 nan 0.000 0.485 331 C N 5.861 125.017 119.300 -0.241 0.000 2.358 331 C HA 0.576 5.036 4.460 0.000 0.000 0.342 331 C C -0.106 174.700 174.990 -0.308 0.000 1.234 331 C CA -0.805 58.114 59.018 -0.166 0.000 1.969 331 C CB 0.064 27.744 27.740 -0.101 0.000 2.346 331 C HN 0.532 nan 8.230 nan 0.000 0.525 332 Y N 0.164 120.423 120.300 -0.068 0.000 2.621 332 Y HA 0.612 5.162 4.550 -0.000 0.000 0.334 332 Y C 0.215 176.130 175.900 0.025 0.000 1.074 332 Y CA -0.660 57.425 58.100 -0.026 0.000 1.149 332 Y CB 1.185 39.598 38.460 -0.079 0.000 1.302 332 Y HN 0.613 nan 8.280 nan 0.000 0.501 333 Q N 1.571 121.524 119.800 0.254 0.000 2.271 333 Q HA 0.282 4.622 4.340 0.000 0.000 0.268 333 Q C -1.535 174.608 176.000 0.237 0.000 1.021 333 Q CA -1.087 54.830 55.803 0.191 0.000 0.802 333 Q CB 1.474 30.278 28.738 0.110 0.000 1.282 333 Q HN 0.565 nan 8.270 nan 0.000 0.431 334 K N 2.887 123.412 120.400 0.207 0.000 2.412 334 K HA 0.165 4.485 4.320 0.000 0.000 0.281 334 K C -0.224 176.387 176.600 0.019 0.000 1.027 334 K CA -0.223 56.082 56.287 0.030 0.000 0.989 334 K CB 1.149 33.629 32.500 -0.034 0.000 0.935 334 K HN 0.474 nan 8.250 nan 0.000 0.475 335 K N 1.704 122.072 120.400 -0.054 0.000 2.424 335 K HA 0.156 4.476 4.320 0.000 0.000 0.198 335 K C -0.309 176.309 176.600 0.031 0.000 1.190 335 K CA 0.184 56.474 56.287 0.006 0.000 0.935 335 K CB 0.431 32.843 32.500 -0.148 0.000 1.087 335 K HN 0.644 nan 8.250 nan 0.000 0.524 336 F N 0.814 120.628 119.950 -0.225 0.000 2.650 336 F HA 0.353 4.880 4.527 -0.000 0.000 0.310 336 F C -1.752 174.010 175.800 -0.064 0.000 1.112 336 F CA -0.791 57.121 58.000 -0.147 0.000 0.986 336 F CB 1.707 40.536 39.000 -0.284 0.000 1.285 336 F HN -0.027 nan 8.300 nan 0.000 0.440 337 H N 4.977 123.593 119.070 -0.757 0.000 3.278 337 H HA 0.205 4.761 4.556 -0.000 0.000 0.326 337 H C -2.008 172.978 175.328 -0.570 0.000 1.113 337 H CA -0.259 55.511 56.048 -0.463 0.000 1.553 337 H CB 1.612 31.252 29.762 -0.203 0.000 1.997 337 H HN 0.853 nan 8.280 nan 0.000 0.456 338 Q N 3.213 122.529 119.800 -0.805 0.000 2.401 338 Q HA 0.374 4.715 4.340 0.000 0.000 0.260 338 Q C 0.141 175.918 176.000 -0.371 0.000 1.034 338 Q CA -0.602 54.942 55.803 -0.431 0.000 0.737 338 Q CB 0.983 29.558 28.738 -0.273 0.000 1.227 338 Q HN 0.931 nan 8.270 nan 0.000 0.488 339 G N 4.002 112.673 108.800 -0.216 0.000 2.787 339 G HA2 -0.320 3.640 3.960 0.000 0.000 0.343 339 G HA3 -0.320 3.640 3.960 0.000 0.000 0.343 339 G C 0.183 175.037 174.900 -0.076 0.000 0.149 339 G CA 1.154 46.240 45.100 -0.023 0.000 1.222 339 G HN 1.169 nan 8.290 nan 0.000 0.477 340 N N -0.879 117.793 118.700 -0.047 0.000 2.980 340 N HA -0.202 4.538 4.740 0.000 0.000 0.219 340 N C 0.134 175.660 175.510 0.027 0.000 0.883 340 N CA 1.307 54.381 53.050 0.039 0.000 1.018 340 N CB -0.919 37.617 38.487 0.082 0.000 1.041 340 N HN 0.686 nan 8.380 nan 0.000 0.592 341 I N 0.985 121.497 120.570 -0.097 0.000 2.447 341 I HA 0.431 4.601 4.170 0.000 0.000 0.287 341 I C -0.631 175.503 176.117 0.029 0.000 1.023 341 I CA -0.380 60.968 61.300 0.079 0.000 1.083 341 I CB 1.696 39.807 38.000 0.185 0.000 1.245 341 I HN 0.055 nan 8.210 nan 0.000 0.434 342 S N 6.534 122.349 115.700 0.191 0.000 2.564 342 S HA 0.748 5.218 4.470 0.000 0.000 0.274 342 S C -0.763 173.953 174.600 0.194 0.000 1.124 342 S CA -0.813 57.517 58.200 0.216 0.000 0.869 342 S CB 2.193 65.571 63.200 0.297 0.000 1.105 342 S HN 0.373 nan 8.310 nan 0.000 0.472 343 I N 1.917 122.512 120.570 0.043 0.000 2.447 343 I HA 0.467 4.637 4.170 0.000 0.000 0.287 343 I C -1.101 174.904 176.117 -0.186 0.000 1.023 343 I CA -0.510 60.762 61.300 -0.046 0.000 1.083 343 I CB 1.513 39.341 38.000 -0.286 0.000 1.245 343 I HN 0.661 nan 8.210 nan 0.000 0.434 344 H N 3.858 123.036 119.070 0.180 0.000 2.637 344 H HA 0.524 5.080 4.556 0.000 0.000 0.363 344 H C -0.966 174.522 175.328 0.266 0.000 1.131 344 H CA -0.628 55.539 56.048 0.199 0.000 1.183 344 H CB 2.080 31.937 29.762 0.159 0.000 1.637 344 H HN 0.510 nan 8.280 nan 0.000 0.531 345 Q N 2.161 122.152 119.800 0.318 0.000 2.345 345 Q HA 0.439 4.779 4.340 0.000 0.000 0.268 345 Q C -0.855 175.163 176.000 0.030 0.000 1.054 345 Q CA -0.983 54.864 55.803 0.073 0.000 0.835 345 Q CB 1.755 30.363 28.738 -0.216 0.000 1.339 345 Q HN 0.619 nan 8.270 nan 0.000 0.447 346 I N 2.530 122.994 120.570 -0.175 0.000 2.598 346 I HA -0.068 4.102 4.170 0.000 0.000 0.284 346 I C 0.928 176.900 176.117 -0.242 0.000 1.140 346 I CA 0.526 61.566 61.300 -0.434 0.000 1.420 346 I CB 0.939 38.680 38.000 -0.431 0.000 1.387 346 I HN 0.746 nan 8.210 nan 0.000 0.553 347 S N 3.414 118.988 115.700 -0.209 0.000 2.603 347 S HA 0.529 4.999 4.470 0.000 0.000 0.232 347 S C 0.342 174.888 174.600 -0.090 0.000 1.016 347 S CA 0.040 58.176 58.200 -0.106 0.000 0.976 347 S CB 0.613 63.787 63.200 -0.044 0.000 0.921 347 S HN 0.950 nan 8.310 nan 0.000 0.516 348 G N 0.051 108.781 108.800 -0.116 0.000 2.358 348 G HA2 0.370 4.330 3.960 0.000 0.000 0.301 348 G HA3 0.370 4.330 3.960 0.000 0.000 0.301 348 G C -2.298 172.579 174.900 -0.038 0.000 1.539 348 G CA -0.897 44.166 45.100 -0.063 0.000 0.893 348 G HN 0.268 nan 8.290 nan 0.000 0.636 349 Y N 1.584 121.795 120.300 -0.147 0.000 2.363 349 Y HA 0.622 5.171 4.550 -0.000 0.000 0.325 349 Y C 0.128 175.934 175.900 -0.157 0.000 0.984 349 Y CA -1.011 56.986 58.100 -0.172 0.000 1.248 349 Y CB 0.920 39.285 38.460 -0.159 0.000 1.116 349 Y HN 0.543 nan 8.280 nan 0.000 0.470 350 L N 6.638 127.585 121.223 -0.459 0.000 2.360 350 L HA 0.367 4.707 4.340 0.000 0.000 0.276 350 L C -0.688 175.912 176.870 -0.449 0.000 1.121 350 L CA -0.015 54.618 54.840 -0.346 0.000 0.845 350 L CB 0.049 41.946 42.059 -0.270 0.000 1.143 350 L HN 0.642 nan 8.230 nan 0.000 0.452 351 D N 0.000 120.291 120.400 -0.181 0.000 6.856 351 D HA 0.000 4.640 4.640 0.000 0.000 0.175 351 D CA 0.000 53.940 54.000 -0.100 0.000 0.868 351 D CB 0.000 40.820 40.800 0.033 0.000 0.688 351 D HN 0.000 nan 8.370 nan 0.000 0.683