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_L 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 0.000 176.230 176.300 -0.117 0.000 2.045 5 D CA 0.000 53.906 54.000 -0.157 0.000 0.868 5 D CB 0.000 40.737 40.800 -0.104 0.000 0.688 6 S N 0.987 116.613 115.700 -0.123 0.000 2.423 6 S HA 0.010 4.480 4.470 -0.000 0.000 0.231 6 S C 2.200 176.753 174.600 -0.078 0.000 1.014 6 S CA 0.740 58.888 58.200 -0.086 0.000 0.965 6 S CB 0.045 63.198 63.200 -0.078 0.000 0.785 6 S HN 0.353 nan 8.310 nan 0.000 0.495 7 I N 1.557 122.066 120.570 -0.101 0.000 2.252 7 I HA -0.127 4.043 4.170 -0.000 0.000 0.245 7 I C 1.978 178.079 176.117 -0.027 0.000 1.102 7 I CA 1.064 62.328 61.300 -0.061 0.000 1.385 7 I CB -0.544 37.420 38.000 -0.060 0.000 1.064 7 I HN 0.195 nan 8.210 nan 0.000 0.414 8 I N 0.545 121.100 120.570 -0.025 0.000 2.315 8 I HA -0.288 3.882 4.170 -0.000 0.000 0.251 8 I C 2.633 178.747 176.117 -0.006 0.000 1.125 8 I CA 1.427 62.733 61.300 0.011 0.000 1.392 8 I CB -0.501 37.508 38.000 0.015 0.000 1.065 8 I HN 0.139 nan 8.210 nan 0.000 0.424 9 R N 0.592 121.077 120.500 -0.026 0.000 2.062 9 R HA -0.133 4.207 4.340 -0.000 0.000 0.229 9 R C 1.895 178.170 176.300 -0.042 0.000 1.128 9 R CA 1.630 57.712 56.100 -0.030 0.000 0.960 9 R CB -0.476 29.804 30.300 -0.033 0.000 0.855 9 R HN 0.336 nan 8.270 nan 0.000 0.432 10 D N 0.961 121.330 120.400 -0.052 0.000 2.133 10 D HA -0.168 4.472 4.640 -0.000 0.000 0.195 10 D C 1.920 178.159 176.300 -0.102 0.000 0.997 10 D CA 1.182 55.138 54.000 -0.074 0.000 0.840 10 D CB -0.218 40.537 40.800 -0.074 0.000 0.947 10 D HN 0.175 nan 8.370 nan 0.000 0.452 11 L N 0.163 121.326 121.223 -0.099 0.000 2.109 11 L HA -0.050 4.290 4.340 -0.000 0.000 0.207 11 L C 2.814 179.626 176.870 -0.097 0.000 1.086 11 L CA 1.529 56.282 54.840 -0.145 0.000 0.760 11 L CB -0.803 41.176 42.059 -0.133 0.000 0.910 11 L HN 0.074 nan 8.230 nan 0.000 0.437 12 E N 0.668 120.839 120.200 -0.048 0.000 2.204 12 E HA -0.209 4.141 4.350 -0.000 0.000 0.194 12 E C 2.247 178.821 176.600 -0.044 0.000 0.989 12 E CA 1.238 57.620 56.400 -0.030 0.000 0.824 12 E CB -0.519 29.173 29.700 -0.012 0.000 0.756 12 E HN 0.455 nan 8.360 nan 0.000 0.477 13 R N -0.465 120.001 120.500 -0.058 0.000 2.193 13 R HA 0.035 4.375 4.340 -0.000 0.000 0.213 13 R C 1.821 178.074 176.300 -0.078 0.000 1.055 13 R CA 0.922 56.986 56.100 -0.061 0.000 0.995 13 R CB 0.352 30.616 30.300 -0.061 0.000 0.893 13 R HN 0.238 nan 8.270 nan 0.000 0.459 14 E N -0.087 120.049 120.200 -0.106 0.000 2.479 14 E HA -0.003 4.347 4.350 -0.000 0.000 0.193 14 E C -0.176 176.354 176.600 -0.118 0.000 1.049 14 E CA 0.006 56.325 56.400 -0.135 0.000 0.870 14 E CB 0.311 29.887 29.700 -0.207 0.000 0.944 14 E HN 0.136 nan 8.360 nan 0.000 0.492 15 N N -0.503 118.147 118.700 -0.082 0.000 2.800 15 N HA -0.166 4.574 4.740 -0.000 0.000 0.250 15 N C -0.521 174.963 175.510 -0.043 0.000 1.078 15 N CA 0.620 53.639 53.050 -0.052 0.000 0.804 15 N CB -1.264 37.197 38.487 -0.043 0.000 1.135 15 N HN -0.076 nan 8.380 nan 0.000 0.565 16 V N -0.117 119.750 119.914 -0.079 0.000 3.185 16 V HA 0.460 4.580 4.120 -0.000 0.000 0.305 16 V C 1.793 177.926 176.094 0.065 0.000 1.090 16 V CA 0.141 62.402 62.300 -0.064 0.000 1.107 16 V CB 0.995 32.655 31.823 -0.272 0.000 1.061 16 V HN 0.333 nan 8.190 nan 0.000 0.480 17 G N 2.120 111.045 108.800 0.207 0.000 2.483 17 G HA2 0.311 4.271 3.960 -0.000 0.000 0.248 17 G HA3 0.311 4.271 3.960 -0.000 0.000 0.248 17 G C -1.209 173.865 174.900 0.291 0.000 1.248 17 G CA -0.668 44.585 45.100 0.255 0.000 0.838 17 G HN 0.663 nan 8.290 nan 0.000 0.566 18 P HA -0.023 nan 4.420 nan 0.000 0.233 18 P C 0.876 178.274 177.300 0.163 0.000 1.167 18 P CA 0.617 63.809 63.100 0.153 0.000 0.770 18 P CB 0.415 32.169 31.700 0.090 0.000 0.837 19 E N -0.623 119.640 120.200 0.105 0.000 2.284 19 E HA -0.180 4.170 4.350 -0.000 0.000 0.200 19 E C 1.369 177.911 176.600 -0.097 0.000 1.008 19 E CA 1.272 57.645 56.400 -0.045 0.000 0.829 19 E CB -0.821 28.750 29.700 -0.215 0.000 0.744 19 E HN 0.371 nan 8.360 nan 0.000 0.491 20 F N -0.631 119.450 119.950 0.219 0.000 2.220 20 F HA 0.164 4.691 4.527 -0.000 0.000 0.290 20 F C 2.514 178.549 175.800 0.391 0.000 1.080 20 F CA 0.929 59.069 58.000 0.234 0.000 1.318 20 F CB -0.751 38.105 39.000 -0.240 0.000 1.063 20 F HN 0.072 nan 8.300 nan 0.000 0.498 21 G N -0.385 108.650 108.800 0.392 0.000 2.421 21 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.217 21 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.217 21 G C 1.441 176.458 174.900 0.195 0.000 1.143 21 G CA 0.537 45.797 45.100 0.266 0.000 0.784 21 G HN 0.319 nan 8.290 nan 0.000 0.541 22 E N -0.570 119.741 120.200 0.184 0.000 2.153 22 E HA -0.080 4.270 4.350 -0.000 0.000 0.194 22 E C 1.906 178.593 176.600 0.144 0.000 0.988 22 E CA 0.571 57.068 56.400 0.162 0.000 0.811 22 E CB -0.201 29.615 29.700 0.193 0.000 0.746 22 E HN 0.547 nan 8.360 nan 0.000 0.466 23 F N 0.733 120.593 119.950 -0.151 0.000 2.163 23 F HA -0.097 4.430 4.527 -0.000 0.000 0.297 23 F C 1.758 177.571 175.800 0.022 0.000 1.094 23 F CA 0.845 58.646 58.000 -0.331 0.000 1.290 23 F CB 0.165 38.952 39.000 -0.355 0.000 1.017 23 F HN -0.082 nan 8.300 nan 0.000 0.483 24 L N 0.099 121.360 121.223 0.063 0.000 2.275 24 L HA -0.182 4.158 4.340 -0.000 0.000 0.215 24 L C 1.559 178.409 176.870 -0.033 0.000 1.119 24 L CA 1.386 56.227 54.840 0.001 0.000 0.790 24 L CB -0.767 41.350 42.059 0.097 0.000 0.919 24 L HN 0.186 nan 8.230 nan 0.000 0.443 25 N N -1.222 117.471 118.700 -0.013 0.000 2.416 25 N HA -0.100 4.640 4.740 -0.000 0.000 0.177 25 N C 1.602 177.100 175.510 -0.020 0.000 1.036 25 N CA 1.179 54.225 53.050 -0.006 0.000 0.901 25 N CB 0.287 38.786 38.487 0.020 0.000 0.976 25 N HN 0.336 nan 8.380 nan 0.000 0.444 26 T N -2.042 112.478 114.554 -0.056 0.000 3.040 26 T HA 0.142 4.492 4.350 -0.000 0.000 0.250 26 T C 0.556 175.173 174.700 -0.138 0.000 1.058 26 T CA -0.277 61.796 62.100 -0.045 0.000 0.988 26 T CB 0.103 69.002 68.868 0.053 0.000 0.993 26 T HN -0.030 nan 8.240 nan 0.000 0.519 27 L N 3.216 124.268 121.223 -0.284 0.000 2.536 27 L HA 0.444 4.784 4.340 -0.000 0.000 0.282 27 L C 0.159 176.940 176.870 -0.147 0.000 1.147 27 L CA 0.498 55.127 54.840 -0.352 0.000 0.936 27 L CB -0.894 40.856 42.059 -0.515 0.000 1.279 27 L HN 0.597 nan 8.230 nan 0.000 0.461 28 Q N 2.893 122.631 119.800 -0.103 0.000 2.301 28 Q HA 0.716 5.056 4.340 -0.000 0.000 0.267 28 Q C -0.348 175.615 176.000 -0.062 0.000 1.035 28 Q CA -0.637 55.131 55.803 -0.059 0.000 0.856 28 Q CB 1.702 30.421 28.738 -0.031 0.000 1.337 28 Q HN 0.651 nan 8.270 nan 0.000 0.450 29 T N -1.860 112.658 114.554 -0.060 0.000 3.050 29 T HA 0.605 4.955 4.350 -0.000 0.000 0.310 29 T C -0.537 174.130 174.700 -0.054 0.000 0.978 29 T CA 0.119 62.179 62.100 -0.066 0.000 1.013 29 T CB 0.704 69.511 68.868 -0.101 0.000 1.000 29 T HN 0.901 nan 8.240 nan 0.000 0.447 30 D N 1.928 122.303 120.400 -0.041 0.000 2.563 30 D HA 0.555 5.195 4.640 -0.000 0.000 0.222 30 D C 1.543 177.818 176.300 -0.042 0.000 1.145 30 D CA -0.188 53.791 54.000 -0.035 0.000 1.001 30 D CB -0.009 40.778 40.800 -0.022 0.000 1.049 30 D HN 0.909 nan 8.370 nan 0.000 0.515 31 L N -0.467 120.723 121.223 -0.055 0.000 2.749 31 L HA 0.292 4.632 4.340 -0.000 0.000 0.245 31 L C 2.119 178.959 176.870 -0.050 0.000 1.156 31 L CA 1.656 56.458 54.840 -0.063 0.000 0.890 31 L CB -2.054 39.955 42.059 -0.084 0.000 1.036 31 L HN 0.780 nan 8.230 nan 0.000 0.441 32 N N -1.486 117.191 118.700 -0.038 0.000 2.388 32 N HA 0.159 4.899 4.740 -0.000 0.000 0.176 32 N C 1.526 177.020 175.510 -0.026 0.000 1.062 32 N CA 0.903 53.935 53.050 -0.030 0.000 0.895 32 N CB 0.138 38.610 38.487 -0.025 0.000 1.018 32 N HN 0.656 nan 8.380 nan 0.000 0.456 33 S N -0.911 114.774 115.700 -0.025 0.000 2.617 33 S HA 0.419 4.889 4.470 -0.000 0.000 0.259 33 S C 1.685 176.272 174.600 -0.022 0.000 1.301 33 S CA 0.703 58.891 58.200 -0.020 0.000 0.984 33 S CB 0.690 63.880 63.200 -0.017 0.000 0.954 33 S HN 0.687 nan 8.310 nan 0.000 0.572 34 E N 1.061 121.251 120.200 -0.017 0.000 2.112 34 E HA 0.079 4.429 4.350 -0.000 0.000 0.190 34 E C 0.902 177.491 176.600 -0.020 0.000 0.979 34 E CA 0.885 57.274 56.400 -0.017 0.000 0.814 34 E CB -0.317 29.376 29.700 -0.012 0.000 0.762 34 E HN 0.605 nan 8.360 nan 0.000 0.460 35 K N 1.455 121.844 120.400 -0.017 0.000 2.368 35 K HA 0.159 4.479 4.320 -0.000 0.000 0.282 35 K C -2.590 173.991 176.600 -0.032 0.000 1.035 35 K CA -1.920 54.356 56.287 -0.019 0.000 0.973 35 K CB 0.776 33.271 32.500 -0.009 0.000 0.957 35 K HN 0.088 nan 8.250 nan 0.000 0.474 36 P HA 0.125 nan 4.420 nan 0.000 0.276 36 P C -2.316 174.944 177.300 -0.067 0.000 1.230 36 P CA -1.477 61.588 63.100 -0.058 0.000 0.776 36 P CB 0.623 32.285 31.700 -0.063 0.000 0.888 37 P HA -0.227 nan 4.420 nan 0.000 0.218 37 P C 1.470 178.709 177.300 -0.101 0.000 1.152 37 P CA 0.975 64.018 63.100 -0.094 0.000 0.857 37 P CB -0.255 31.370 31.700 -0.125 0.000 0.787 38 I N -0.269 120.229 120.570 -0.121 0.000 2.185 38 I HA -0.282 3.888 4.170 -0.000 0.000 0.246 38 I C 1.880 177.931 176.117 -0.111 0.000 1.088 38 I CA 1.963 63.179 61.300 -0.141 0.000 1.347 38 I CB -0.266 37.636 38.000 -0.164 0.000 1.041 38 I HN -0.138 nan 8.210 nan 0.000 0.415 39 E N -0.430 119.725 120.200 -0.076 0.000 2.299 39 E HA -0.135 4.215 4.350 -0.000 0.000 0.193 39 E C 2.136 178.741 176.600 0.009 0.000 0.998 39 E CA 0.536 56.915 56.400 -0.036 0.000 0.851 39 E CB 0.038 29.723 29.700 -0.025 0.000 0.795 39 E HN 0.589 nan 8.360 nan 0.000 0.492 40 Q N -0.364 119.434 119.800 -0.004 0.000 2.049 40 Q HA -0.116 4.224 4.340 -0.000 0.000 0.198 40 Q C 2.397 178.432 176.000 0.059 0.000 0.971 40 Q CA 1.599 57.414 55.803 0.020 0.000 0.833 40 Q CB -0.106 28.626 28.738 -0.011 0.000 0.896 40 Q HN 0.330 nan 8.270 nan 0.000 0.434 41 V N -0.017 119.917 119.914 0.035 0.000 2.323 41 V HA -0.231 3.889 4.120 -0.000 0.000 0.244 41 V C 1.917 178.120 176.094 0.182 0.000 1.041 41 V CA 1.745 64.107 62.300 0.104 0.000 1.025 41 V CB -0.305 31.532 31.823 0.024 0.000 0.656 41 V HN 0.201 nan 8.190 nan 0.000 0.451 42 K N 1.189 121.635 120.400 0.077 0.000 2.074 42 K HA -0.175 4.145 4.320 -0.000 0.000 0.209 42 K C 2.503 179.272 176.600 0.282 0.000 1.048 42 K CA 2.153 58.496 56.287 0.094 0.000 0.926 42 K CB -0.380 32.066 32.500 -0.090 0.000 0.713 42 K HN 0.808 nan 8.250 nan 0.000 0.444 43 S N 0.380 116.205 115.700 0.210 0.000 2.368 43 S HA -0.199 4.271 4.470 -0.000 0.000 0.224 43 S C 2.052 176.799 174.600 0.244 0.000 1.029 43 S CA 0.940 59.268 58.200 0.213 0.000 0.988 43 S CB -0.283 63.003 63.200 0.143 0.000 0.838 43 S HN 0.269 nan 8.310 nan 0.000 0.462 44 Q N 0.879 120.852 119.800 0.288 0.000 2.061 44 Q HA 0.011 4.351 4.340 -0.000 0.000 0.204 44 Q C 2.238 178.525 176.000 0.477 0.000 0.984 44 Q CA 1.730 57.787 55.803 0.423 0.000 0.846 44 Q CB -0.449 28.562 28.738 0.455 0.000 0.902 44 Q HN 0.538 nan 8.270 nan 0.000 0.421 45 L N 0.466 121.923 121.223 0.389 0.000 1.951 45 L HA -0.308 4.032 4.340 -0.000 0.000 0.222 45 L C 2.324 179.325 176.870 0.218 0.000 1.078 45 L CA 1.733 56.644 54.840 0.118 0.000 0.778 45 L CB -0.441 41.753 42.059 0.225 0.000 0.893 45 L HN 0.347 nan 8.230 nan 0.000 0.436 46 E N -1.143 119.191 120.200 0.224 0.000 2.187 46 E HA -0.241 4.109 4.350 -0.000 0.000 0.199 46 E C 1.677 178.329 176.600 0.087 0.000 1.004 46 E CA 1.903 58.354 56.400 0.084 0.000 0.813 46 E CB 0.058 29.803 29.700 0.075 0.000 0.736 46 E HN 0.600 nan 8.360 nan 0.000 0.468 47 T N -2.395 112.242 114.554 0.139 0.000 3.037 47 T HA 0.003 4.353 4.350 -0.000 0.000 0.251 47 T C 1.359 176.108 174.700 0.082 0.000 1.079 47 T CA 0.537 62.697 62.100 0.101 0.000 1.067 47 T CB -0.019 68.910 68.868 0.101 0.000 0.948 47 T HN 0.287 nan 8.240 nan 0.000 0.496 48 H N -0.022 119.047 119.070 -0.001 0.000 2.451 48 H HA 0.283 4.839 4.556 0.000 0.000 0.294 48 H C 0.932 176.027 175.328 -0.388 0.000 1.028 48 H CA 0.827 56.761 56.048 -0.190 0.000 1.349 48 H CB 0.037 29.645 29.762 -0.256 0.000 1.444 48 H HN 0.315 nan 8.280 nan 0.000 0.538 49 F N -0.054 119.882 119.950 -0.024 0.000 2.695 49 F HA 0.180 4.707 4.527 -0.000 0.000 0.303 49 F C 1.020 176.762 175.800 -0.098 0.000 1.091 49 F CA -0.022 57.926 58.000 -0.087 0.000 1.300 49 F CB 0.134 39.054 39.000 -0.133 0.000 1.071 49 F HN 0.136 nan 8.300 nan 0.000 0.578 50 N N 1.652 120.376 118.700 0.040 0.000 2.708 50 N HA -0.222 4.518 4.740 -0.000 0.000 0.251 50 N C 0.529 176.035 175.510 -0.007 0.000 1.017 50 N CA 0.216 53.266 53.050 -0.001 0.000 0.742 50 N CB -0.965 37.504 38.487 -0.030 0.000 0.943 50 N HN 0.367 nan 8.380 nan 0.000 0.539 51 L N -0.298 120.904 121.223 -0.035 0.000 2.700 51 L HA -0.021 4.319 4.340 -0.000 0.000 0.240 51 L C 2.382 179.168 176.870 -0.140 0.000 1.162 51 L CA 0.736 55.510 54.840 -0.109 0.000 0.874 51 L CB -0.257 41.672 42.059 -0.216 0.000 1.001 51 L HN 0.333 nan 8.230 nan 0.000 0.447 52 A N 0.510 123.279 122.820 -0.085 0.000 1.869 52 A HA -0.357 3.963 4.320 -0.000 0.000 0.218 52 A C 2.224 179.785 177.584 -0.039 0.000 1.203 52 A CA 2.457 54.453 52.037 -0.068 0.000 0.638 52 A CB -0.807 18.182 19.000 -0.018 0.000 0.831 52 A HN 0.571 nan 8.150 nan 0.000 0.450 53 H N -0.940 118.085 119.070 -0.076 0.000 2.357 53 H HA -0.026 4.530 4.556 -0.000 0.000 0.301 53 H C 2.052 177.345 175.328 -0.059 0.000 1.082 53 H CA 1.798 57.812 56.048 -0.057 0.000 1.342 53 H CB -0.093 29.643 29.762 -0.043 0.000 1.389 53 H HN 0.617 nan 8.280 nan 0.000 0.511 54 E N -0.907 119.274 120.200 -0.031 0.000 2.150 54 E HA -0.130 4.220 4.350 -0.000 0.000 0.193 54 E C 1.647 178.177 176.600 -0.116 0.000 0.985 54 E CA 1.506 57.855 56.400 -0.084 0.000 0.814 54 E CB 0.180 29.834 29.700 -0.078 0.000 0.752 54 E HN 0.560 nan 8.360 nan 0.000 0.466 55 T N 0.529 114.986 114.554 -0.162 0.000 2.851 55 T HA -0.095 4.255 4.350 -0.000 0.000 0.262 55 T C 1.791 176.430 174.700 -0.101 0.000 1.043 55 T CA 0.685 62.693 62.100 -0.153 0.000 1.140 55 T CB -0.060 68.603 68.868 -0.340 0.000 0.872 55 T HN 0.177 nan 8.240 nan 0.000 0.446 56 Q N 0.673 120.386 119.800 -0.145 0.000 1.993 56 Q HA -0.106 4.234 4.340 -0.000 0.000 0.202 56 Q C 2.537 178.441 176.000 -0.159 0.000 0.984 56 Q CA 1.082 56.797 55.803 -0.146 0.000 0.837 56 Q CB -0.095 28.552 28.738 -0.151 0.000 0.902 56 Q HN 0.471 nan 8.270 nan 0.000 0.423 57 E N 0.276 120.330 120.200 -0.243 0.000 2.110 57 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 57 E C 1.773 178.353 176.600 -0.034 0.000 0.988 57 E CA 0.649 56.935 56.400 -0.190 0.000 0.804 57 E CB -0.252 29.267 29.700 -0.302 0.000 0.745 57 E HN 0.265 nan 8.360 nan 0.000 0.458 58 F N 1.626 121.473 119.950 -0.171 0.000 2.202 58 F HA -0.179 4.348 4.527 -0.000 0.000 0.301 58 F C 2.503 178.238 175.800 -0.108 0.000 1.082 58 F CA 1.432 59.347 58.000 -0.141 0.000 1.313 58 F CB -0.487 38.404 39.000 -0.182 0.000 1.024 58 F HN -0.117 nan 8.300 nan 0.000 0.495 59 S N 0.125 115.693 115.700 -0.221 0.000 2.348 59 S HA -0.103 4.367 4.470 -0.000 0.000 0.219 59 S C 2.390 176.899 174.600 -0.151 0.000 1.033 59 S CA 0.809 58.849 58.200 -0.267 0.000 0.974 59 S CB -0.487 62.601 63.200 -0.186 0.000 0.868 59 S HN 0.471 nan 8.310 nan 0.000 0.459 60 R N 0.936 121.374 120.500 -0.102 0.000 2.119 60 R HA -0.097 4.243 4.340 -0.000 0.000 0.246 60 R C 1.175 177.444 176.300 -0.052 0.000 1.146 60 R CA 1.706 57.763 56.100 -0.071 0.000 0.962 60 R CB -0.244 30.013 30.300 -0.073 0.000 0.863 60 R HN 0.327 nan 8.270 nan 0.000 0.442 61 K N -0.204 120.174 120.400 -0.037 0.000 2.504 61 K HA 0.053 4.373 4.320 -0.000 0.000 0.199 61 K C 0.096 176.688 176.600 -0.012 0.000 1.028 61 K CA 0.337 56.618 56.287 -0.010 0.000 1.164 61 K CB 0.150 32.660 32.500 0.017 0.000 0.877 61 K HN 0.336 nan 8.250 nan 0.000 0.508 62 N N 0.970 119.638 118.700 -0.053 0.000 2.301 62 N HA -0.042 4.698 4.740 -0.000 0.000 0.247 62 N C -1.494 173.963 175.510 -0.089 0.000 1.347 62 N CA -0.124 52.880 53.050 -0.076 0.000 0.844 62 N CB 0.789 39.194 38.487 -0.137 0.000 1.332 62 N HN 0.019 nan 8.380 nan 0.000 0.494 63 D N 2.123 122.483 120.400 -0.066 0.000 3.357 63 D HA -0.205 4.435 4.640 -0.000 0.000 0.238 63 D C -0.299 175.961 176.300 -0.068 0.000 1.126 63 D CA 0.563 54.527 54.000 -0.059 0.000 0.984 63 D CB -1.366 39.400 40.800 -0.056 0.000 0.925 63 D HN 0.380 nan 8.370 nan 0.000 0.414 64 N N -1.028 117.633 118.700 -0.065 0.000 2.654 64 N HA -0.265 4.475 4.740 -0.000 0.000 0.248 64 N C 0.134 175.612 175.510 -0.054 0.000 1.116 64 N CA 1.214 54.228 53.050 -0.060 0.000 0.730 64 N CB -0.996 37.468 38.487 -0.040 0.000 1.040 64 N HN 0.688 nan 8.380 nan 0.000 0.548 65 A N 0.940 123.716 122.820 -0.072 0.000 2.537 65 A HA 0.224 4.544 4.320 -0.000 0.000 0.260 65 A C -1.784 175.775 177.584 -0.043 0.000 1.082 65 A CA -0.580 51.444 52.037 -0.022 0.000 0.765 65 A CB 0.109 19.082 19.000 -0.044 0.000 1.019 65 A HN -0.026 nan 8.150 nan 0.000 0.507 66 P HA 0.084 nan 4.420 nan 0.000 0.262 66 P C 1.165 178.468 177.300 0.004 0.000 1.455 66 P CA 0.025 63.135 63.100 0.016 0.000 1.217 66 P CB 0.026 31.759 31.700 0.054 0.000 1.625 67 V N 0.751 120.631 119.914 -0.057 0.000 2.407 67 V HA -0.261 3.859 4.120 -0.000 0.000 0.248 67 V C 1.789 178.037 176.094 0.257 0.000 1.055 67 V CA 2.215 64.506 62.300 -0.016 0.000 1.049 67 V CB -1.335 30.283 31.823 -0.341 0.000 0.662 67 V HN 0.238 nan 8.190 nan 0.000 0.455 68 D N 0.946 121.491 120.400 0.241 0.000 2.144 68 D HA -0.139 4.501 4.640 -0.000 0.000 0.199 68 D C 1.788 178.187 176.300 0.165 0.000 0.984 68 D CA 1.498 55.688 54.000 0.315 0.000 0.834 68 D CB -0.080 40.882 40.800 0.271 0.000 0.955 68 D HN 0.619 nan 8.370 nan 0.000 0.465 69 K N -0.367 120.094 120.400 0.102 0.000 2.564 69 K HA 0.202 4.522 4.320 -0.000 0.000 0.205 69 K C 1.381 177.988 176.600 0.012 0.000 1.053 69 K CA -0.214 56.105 56.287 0.053 0.000 1.072 69 K CB 0.783 33.313 32.500 0.051 0.000 0.822 69 K HN 0.121 nan 8.250 nan 0.000 0.497 70 L N 0.795 122.014 121.223 -0.006 0.000 1.997 70 L HA -0.347 3.993 4.340 -0.000 0.000 0.227 70 L C 2.125 178.890 176.870 -0.175 0.000 1.087 70 L CA 1.984 56.741 54.840 -0.139 0.000 0.797 70 L CB -0.857 41.154 42.059 -0.080 0.000 0.902 70 L HN 0.239 nan 8.230 nan 0.000 0.441 71 L N -1.553 119.655 121.223 -0.026 0.000 1.976 71 L HA -0.191 4.149 4.340 -0.000 0.000 0.209 71 L C 2.613 179.579 176.870 0.160 0.000 1.071 71 L CA 1.708 56.642 54.840 0.156 0.000 0.746 71 L CB -1.188 40.995 42.059 0.206 0.000 0.890 71 L HN 0.239 nan 8.230 nan 0.000 0.432 72 T N 0.301 114.908 114.554 0.088 0.000 2.564 72 T HA -0.262 4.088 4.350 -0.000 0.000 0.264 72 T C 1.735 176.459 174.700 0.040 0.000 1.100 72 T CA 2.202 64.339 62.100 0.062 0.000 1.171 72 T CB -0.446 68.442 68.868 0.034 0.000 0.863 72 T HN 0.373 nan 8.240 nan 0.000 0.430 73 N N -0.060 118.654 118.700 0.023 0.000 2.025 73 N HA -0.132 4.608 4.740 -0.000 0.000 0.194 73 N C 1.702 177.217 175.510 0.007 0.000 1.044 73 N CA 1.638 54.709 53.050 0.034 0.000 0.851 73 N CB -0.773 37.760 38.487 0.077 0.000 1.036 73 N HN 0.479 nan 8.380 nan 0.000 0.422 74 Y N 1.277 121.484 120.300 -0.154 0.000 2.049 74 Y HA -0.192 4.358 4.550 -0.000 0.000 0.277 74 Y C 0.588 176.330 175.900 -0.264 0.000 1.143 74 Y CA 1.178 59.115 58.100 -0.273 0.000 1.115 74 Y CB -0.743 37.379 38.460 -0.564 0.000 0.975 74 Y HN -0.039 nan 8.280 nan 0.000 0.487 75 Y N 1.110 121.233 120.300 -0.296 0.000 2.299 75 Y HA 0.152 4.702 4.550 0.000 0.000 0.335 75 Y C 0.725 176.523 175.900 -0.170 0.000 1.287 75 Y CA -0.735 57.183 58.100 -0.303 0.000 1.424 75 Y CB -0.124 38.246 38.460 -0.150 0.000 1.326 75 Y HN 0.251 nan 8.280 nan 0.000 0.567 76 N N -0.544 118.199 118.700 0.072 0.000 2.364 76 N HA 0.085 4.825 4.740 -0.000 0.000 0.264 76 N C 0.297 175.863 175.510 0.093 0.000 1.263 76 N CA -0.473 52.614 53.050 0.061 0.000 0.959 76 N CB 0.220 38.746 38.487 0.065 0.000 1.204 76 N HN 0.606 nan 8.380 nan 0.000 0.550 77 N N -1.576 117.172 118.700 0.080 0.000 2.120 77 N HA -0.213 4.527 4.740 -0.000 0.000 0.188 77 N C 1.288 176.849 175.510 0.086 0.000 1.024 77 N CA 1.166 54.257 53.050 0.068 0.000 0.852 77 N CB -0.361 38.160 38.487 0.057 0.000 1.003 77 N HN 0.593 nan 8.380 nan 0.000 0.424 78 Y N 1.443 121.742 120.300 -0.002 0.000 2.049 78 Y HA -0.236 4.314 4.550 -0.000 0.000 0.277 78 Y C 2.083 177.971 175.900 -0.020 0.000 1.143 78 Y CA 2.107 60.204 58.100 -0.005 0.000 1.115 78 Y CB -0.498 37.965 38.460 0.005 0.000 0.975 78 Y HN 0.159 nan 8.280 nan 0.000 0.487 79 E N -0.597 119.685 120.200 0.137 0.000 2.086 79 E HA -0.320 4.030 4.350 -0.000 0.000 0.205 79 E C 2.210 178.624 176.600 -0.311 0.000 1.027 79 E CA 2.075 58.466 56.400 -0.014 0.000 0.830 79 E CB -0.639 29.157 29.700 0.161 0.000 0.751 79 E HN 0.430 nan 8.360 nan 0.000 0.456 80 V N 1.185 120.925 119.914 -0.290 0.000 2.667 80 V HA -0.157 3.963 4.120 -0.000 0.000 0.252 80 V C 0.862 176.814 176.094 -0.238 0.000 1.065 80 V CA 1.725 63.804 62.300 -0.369 0.000 1.083 80 V CB -0.249 31.478 31.823 -0.160 0.000 0.692 80 V HN 0.211 nan 8.190 nan 0.000 0.468 81 N N -1.120 117.461 118.700 -0.198 0.000 2.336 81 N HA 0.083 4.823 4.740 -0.000 0.000 0.189 81 N C 0.986 176.357 175.510 -0.232 0.000 1.113 81 N CA 0.516 53.464 53.050 -0.170 0.000 0.858 81 N CB 0.903 39.321 38.487 -0.115 0.000 0.970 81 N HN 0.358 nan 8.380 nan 0.000 0.471 82 V N 0.045 119.770 119.914 -0.315 0.000 3.263 82 V HA 0.175 4.295 4.120 -0.000 0.000 0.248 82 V C 0.585 176.580 176.094 -0.165 0.000 1.145 82 V CA 0.143 62.250 62.300 -0.321 0.000 1.107 82 V CB -0.000 31.492 31.823 -0.552 0.000 0.797 82 V HN 0.186 nan 8.190 nan 0.000 0.467 83 L N 2.558 123.688 121.223 -0.155 0.000 2.654 83 L HA 0.003 4.343 4.340 -0.000 0.000 0.271 83 L C 1.466 178.321 176.870 -0.025 0.000 1.169 83 L CA 0.629 55.422 54.840 -0.079 0.000 0.947 83 L CB -0.030 41.949 42.059 -0.133 0.000 1.232 83 L HN 0.488 nan 8.230 nan 0.000 0.486 84 E N 2.648 122.869 120.200 0.034 0.000 2.485 84 E HA 0.038 4.388 4.350 -0.000 0.000 0.213 84 E C -0.011 176.692 176.600 0.171 0.000 0.923 84 E CA -0.264 56.182 56.400 0.076 0.000 1.054 84 E CB 0.485 30.219 29.700 0.057 0.000 1.077 84 E HN 0.352 nan 8.360 nan 0.000 0.509 85 F N 2.692 122.648 119.950 0.010 0.000 2.552 85 F HA 0.353 4.880 4.527 -0.000 0.000 0.369 85 F C -1.016 174.769 175.800 -0.026 0.000 1.112 85 F CA -1.675 56.347 58.000 0.035 0.000 1.129 85 F CB 1.050 40.076 39.000 0.044 0.000 1.360 85 F HN -0.283 nan 8.300 nan 0.000 0.473 86 V N 6.206 126.212 119.914 0.154 0.000 2.546 86 V HA 0.328 4.448 4.120 -0.000 0.000 0.284 86 V C -0.181 175.865 176.094 -0.081 0.000 1.050 86 V CA -0.621 61.611 62.300 -0.113 0.000 0.981 86 V CB 1.705 33.196 31.823 -0.554 0.000 0.990 86 V HN 0.599 nan 8.190 nan 0.000 0.474 87 L N 5.283 126.492 121.223 -0.024 0.000 2.492 87 L HA 0.439 4.779 4.340 -0.000 0.000 0.258 87 L C -0.353 176.546 176.870 0.048 0.000 1.028 87 L CA -0.261 54.613 54.840 0.056 0.000 0.900 87 L CB 1.321 43.469 42.059 0.147 0.000 1.191 87 L HN 0.865 nan 8.230 nan 0.000 0.459 88 Q N 4.218 124.060 119.800 0.071 0.000 2.296 88 Q HA 0.201 4.541 4.340 -0.000 0.000 0.263 88 Q C -0.260 175.858 176.000 0.197 0.000 1.026 88 Q CA -0.416 55.514 55.803 0.211 0.000 0.912 88 Q CB 0.933 29.904 28.738 0.388 0.000 1.198 88 Q HN 0.569 nan 8.270 nan 0.000 0.407 89 M N 4.276 123.975 119.600 0.164 0.000 3.422 89 M HA 0.209 4.689 4.480 -0.000 0.000 0.248 89 M C 0.434 176.811 176.300 0.129 0.000 1.433 89 M CA 0.525 55.890 55.300 0.109 0.000 1.592 89 M CB -0.856 31.773 32.600 0.048 0.000 1.078 89 M HN 0.889 nan 8.290 nan 0.000 0.578 90 G N 1.402 110.298 108.800 0.161 0.000 2.752 90 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.234 90 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.234 90 G C -0.446 174.669 174.900 0.359 0.000 1.367 90 G CA -0.803 44.385 45.100 0.147 0.000 0.879 90 G HN 0.530 nan 8.290 nan 0.000 0.563 91 F N -0.099 119.940 119.950 0.148 0.000 2.380 91 F HA 0.568 5.095 4.527 -0.000 0.000 0.319 91 F C 1.219 177.035 175.800 0.026 0.000 1.113 91 F CA -0.205 57.881 58.000 0.144 0.000 1.056 91 F CB 1.875 40.936 39.000 0.103 0.000 1.289 91 F HN 0.540 nan 8.300 nan 0.000 0.515 92 S N 1.328 117.138 115.700 0.183 0.000 2.452 92 S HA 0.162 4.632 4.470 -0.000 0.000 0.284 92 S C 1.127 175.635 174.600 -0.155 0.000 1.171 92 S CA -0.959 57.210 58.200 -0.052 0.000 1.064 92 S CB 0.774 63.937 63.200 -0.063 0.000 0.967 92 S HN 0.681 nan 8.310 nan 0.000 0.484 93 R N 3.576 123.870 120.500 -0.342 0.000 2.105 93 R HA -0.123 4.217 4.340 -0.000 0.000 0.239 93 R C 0.399 176.543 176.300 -0.261 0.000 1.135 93 R CA 1.840 57.596 56.100 -0.573 0.000 0.967 93 R CB -0.786 28.839 30.300 -1.124 0.000 0.861 93 R HN 0.513 nan 8.270 nan 0.000 0.442 94 D N 1.390 121.664 120.400 -0.210 0.000 2.178 94 D HA -0.023 4.617 4.640 -0.000 0.000 0.201 94 D C 0.917 177.105 176.300 -0.186 0.000 0.980 94 D CA 0.907 54.815 54.000 -0.155 0.000 0.842 94 D CB -0.093 40.627 40.800 -0.134 0.000 0.948 94 D HN 0.260 nan 8.370 nan 0.000 0.472 95 L N 0.805 121.876 121.223 -0.254 0.000 2.360 95 L HA 0.223 4.563 4.340 -0.000 0.000 0.271 95 L C 0.859 177.606 176.870 -0.206 0.000 1.057 95 L CA -0.830 53.823 54.840 -0.311 0.000 0.803 95 L CB 1.486 43.258 42.059 -0.479 0.000 1.207 95 L HN -0.140 nan 8.230 nan 0.000 0.445 96 S N 0.730 116.318 115.700 -0.187 0.000 2.585 96 S HA 0.187 4.657 4.470 -0.000 0.000 0.273 96 S C 1.075 175.543 174.600 -0.220 0.000 1.339 96 S CA -0.582 57.537 58.200 -0.135 0.000 1.028 96 S CB 0.958 64.099 63.200 -0.097 0.000 0.906 96 S HN 0.461 nan 8.310 nan 0.000 0.528 97 I N 2.800 123.250 120.570 -0.200 0.000 2.151 97 I HA -0.070 4.100 4.170 -0.000 0.000 0.243 97 I C -0.551 175.411 176.117 -0.259 0.000 1.080 97 I CA 1.199 62.322 61.300 -0.296 0.000 1.339 97 I CB -1.237 36.459 38.000 -0.507 0.000 1.039 97 I HN 0.652 nan 8.210 nan 0.000 0.409 98 P HA -0.198 nan 4.420 nan 0.000 0.216 98 P C 2.023 179.190 177.300 -0.222 0.000 1.150 98 P CA 1.427 64.260 63.100 -0.445 0.000 0.843 98 P CB -0.032 31.097 31.700 -0.952 0.000 0.787 99 L N -0.085 121.012 121.223 -0.210 0.000 2.109 99 L HA -0.005 4.335 4.340 -0.000 0.000 0.207 99 L C 2.108 178.925 176.870 -0.088 0.000 1.086 99 L CA 1.681 56.436 54.840 -0.142 0.000 0.760 99 L CB -1.398 40.515 42.059 -0.244 0.000 0.910 99 L HN -0.157 nan 8.230 nan 0.000 0.437 100 N N -0.510 117.995 118.700 -0.325 0.000 2.084 100 N HA -0.159 4.581 4.740 -0.000 0.000 0.190 100 N C 1.845 177.168 175.510 -0.312 0.000 1.030 100 N CA 1.858 54.566 53.050 -0.570 0.000 0.849 100 N CB -0.312 37.252 38.487 -1.538 0.000 1.012 100 N HN 0.252 nan 8.380 nan 0.000 0.423 101 V N 0.169 119.972 119.914 -0.185 0.000 2.295 101 V HA -0.218 3.902 4.120 -0.000 0.000 0.246 101 V C 2.052 178.198 176.094 0.087 0.000 1.049 101 V CA 1.550 63.897 62.300 0.077 0.000 1.024 101 V CB -0.769 31.154 31.823 0.166 0.000 0.648 101 V HN 0.430 nan 8.190 nan 0.000 0.447 102 W N 0.219 121.490 121.300 -0.048 0.000 2.338 102 W HA -0.286 4.374 4.660 0.000 0.000 0.304 102 W C 2.288 178.838 176.519 0.052 0.000 1.212 102 W CA 1.894 59.234 57.345 -0.009 0.000 1.264 102 W CB -0.425 29.023 29.460 -0.020 0.000 1.142 102 W HN 0.289 nan 8.180 nan 0.000 0.512 103 F N 0.385 120.458 119.950 0.205 0.000 2.216 103 F HA -0.179 4.348 4.527 0.000 0.000 0.300 103 F C 2.050 177.780 175.800 -0.117 0.000 1.085 103 F CA 1.948 59.992 58.000 0.073 0.000 1.326 103 F CB -0.892 38.155 39.000 0.079 0.000 1.027 103 F HN -0.220 nan 8.300 nan 0.000 0.497 104 V N -0.272 119.576 119.914 -0.109 0.000 2.358 104 V HA -0.263 3.857 4.120 -0.000 0.000 0.246 104 V C 2.398 178.296 176.094 -0.327 0.000 1.047 104 V CA 1.153 63.349 62.300 -0.173 0.000 1.035 104 V CB -0.766 31.073 31.823 0.026 0.000 0.658 104 V HN 0.216 nan 8.190 nan 0.000 0.452 105 L N 0.292 121.310 121.223 -0.342 0.000 2.093 105 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 105 L C 2.212 178.807 176.870 -0.459 0.000 1.085 105 L CA 2.044 56.646 54.840 -0.397 0.000 0.755 105 L CB -1.365 40.462 42.059 -0.387 0.000 0.904 105 L HN 0.418 nan 8.230 nan 0.000 0.435 106 D N -1.244 118.774 120.400 -0.637 0.000 2.117 106 D HA -0.221 4.419 4.640 -0.000 0.000 0.198 106 D C 2.211 178.284 176.300 -0.380 0.000 0.982 106 D CA 1.004 54.629 54.000 -0.626 0.000 0.828 106 D CB 0.172 40.415 40.800 -0.929 0.000 0.967 106 D HN 0.016 nan 8.370 nan 0.000 0.464 107 M N -0.187 119.174 119.600 -0.399 0.000 2.086 107 M HA 0.012 4.492 4.480 -0.000 0.000 0.261 107 M C 2.011 178.241 176.300 -0.117 0.000 1.067 107 M CA 1.149 56.289 55.300 -0.266 0.000 1.116 107 M CB -0.388 32.043 32.600 -0.281 0.000 1.348 107 M HN 0.113 nan 8.290 nan 0.000 0.407 108 I N -0.708 119.767 120.570 -0.158 0.000 2.163 108 I HA -0.367 3.803 4.170 -0.000 0.000 0.243 108 I C 2.386 178.439 176.117 -0.106 0.000 1.085 108 I CA 1.798 63.030 61.300 -0.113 0.000 1.347 108 I CB -0.494 37.354 38.000 -0.253 0.000 1.044 108 I HN 0.434 nan 8.210 nan 0.000 0.408 109 S N -0.146 115.457 115.700 -0.161 0.000 2.423 109 S HA -0.207 4.263 4.470 -0.000 0.000 0.231 109 S C 1.874 176.417 174.600 -0.096 0.000 1.014 109 S CA 0.812 58.932 58.200 -0.134 0.000 0.965 109 S CB -0.390 62.710 63.200 -0.166 0.000 0.785 109 S HN 0.502 nan 8.310 nan 0.000 0.495 110 Q N 0.164 119.906 119.800 -0.097 0.000 2.369 110 Q HA 0.200 4.540 4.340 -0.000 0.000 0.206 110 Q C 1.091 177.065 176.000 -0.043 0.000 0.963 110 Q CA 0.775 56.542 55.803 -0.060 0.000 0.894 110 Q CB -0.182 28.520 28.738 -0.059 0.000 0.965 110 Q HN 0.602 nan 8.270 nan 0.000 0.475 111 L N -0.491 120.707 121.223 -0.042 0.000 2.769 111 L HA 0.138 4.478 4.340 -0.000 0.000 0.240 111 L C 0.551 177.398 176.870 -0.038 0.000 1.163 111 L CA -0.069 54.748 54.840 -0.039 0.000 0.962 111 L CB 0.769 42.826 42.059 -0.004 0.000 1.258 111 L HN -0.017 nan 8.230 nan 0.000 0.513 112 S N -3.399 112.275 115.700 -0.043 0.000 2.901 112 S HA 0.087 4.557 4.470 -0.000 0.000 0.248 112 S C 1.113 175.689 174.600 -0.041 0.000 1.021 112 S CA 0.068 58.242 58.200 -0.043 0.000 1.090 112 S CB -0.221 62.950 63.200 -0.048 0.000 1.039 112 S HN 0.304 nan 8.310 nan 0.000 0.514 113 T N -0.558 113.975 114.554 -0.036 0.000 2.668 113 T HA 0.102 4.452 4.350 -0.000 0.000 0.258 113 T C 1.068 175.755 174.700 -0.021 0.000 1.051 113 T CA 0.959 63.043 62.100 -0.027 0.000 1.155 113 T CB -0.666 68.191 68.868 -0.018 0.000 0.864 113 T HN 0.373 nan 8.240 nan 0.000 0.413 114 S N 1.416 117.105 115.700 -0.019 0.000 2.549 114 S HA 0.483 4.953 4.470 -0.000 0.000 0.279 114 S C 1.069 175.659 174.600 -0.017 0.000 1.321 114 S CA -0.041 58.152 58.200 -0.012 0.000 1.054 114 S CB 0.748 63.946 63.200 -0.003 0.000 0.899 114 S HN 0.717 nan 8.310 nan 0.000 0.497 115 K N 3.063 123.456 120.400 -0.012 0.000 2.476 115 K HA 0.217 4.537 4.320 -0.000 0.000 0.196 115 K C 0.729 177.323 176.600 -0.008 0.000 1.025 115 K CA 0.392 56.671 56.287 -0.014 0.000 1.138 115 K CB -0.119 32.373 32.500 -0.013 0.000 0.860 115 K HN 0.640 nan 8.250 nan 0.000 0.515 116 Q N 1.438 121.236 119.800 -0.004 0.000 2.211 116 Q HA 0.199 4.539 4.340 -0.000 0.000 0.301 116 Q C -1.344 174.653 176.000 -0.004 0.000 0.884 116 Q CA -0.128 55.678 55.803 0.003 0.000 1.115 116 Q CB 0.568 29.317 28.738 0.018 0.000 1.217 116 Q HN 0.562 nan 8.270 nan 0.000 0.451 117 D N -0.023 120.367 120.400 -0.018 0.000 2.269 117 D HA 0.375 5.015 4.640 -0.000 0.000 0.244 117 D C -0.163 176.123 176.300 -0.023 0.000 0.992 117 D CA -0.613 53.367 54.000 -0.033 0.000 0.894 117 D CB 1.586 42.361 40.800 -0.041 0.000 1.248 117 D HN -0.002 nan 8.370 nan 0.000 0.468 118 L N 1.979 123.186 121.223 -0.026 0.000 2.466 118 L HA 0.357 4.697 4.340 -0.000 0.000 0.257 118 L C -2.016 174.850 176.870 -0.007 0.000 1.189 118 L CA -1.325 53.508 54.840 -0.012 0.000 0.813 118 L CB 0.067 42.121 42.059 -0.010 0.000 1.118 118 L HN 0.266 nan 8.230 nan 0.000 0.471 119 P HA 0.166 nan 4.420 nan 0.000 0.270 119 P C -1.337 175.975 177.300 0.020 0.000 1.223 119 P CA -0.268 62.836 63.100 0.006 0.000 0.785 119 P CB 0.537 32.243 31.700 0.009 0.000 0.923 120 L N 1.748 122.985 121.223 0.024 0.000 2.346 120 L HA 0.556 4.896 4.340 -0.000 0.000 0.274 120 L C -1.104 175.794 176.870 0.046 0.000 1.007 120 L CA -0.244 54.624 54.840 0.046 0.000 0.818 120 L CB 1.823 43.917 42.059 0.058 0.000 1.284 120 L HN 0.164 nan 8.230 nan 0.000 0.424 121 D N 3.092 123.516 120.400 0.039 0.000 2.425 121 D HA 0.303 4.943 4.640 -0.000 0.000 0.240 121 D C -1.732 174.546 176.300 -0.037 0.000 1.080 121 D CA 0.253 54.247 54.000 -0.011 0.000 0.836 121 D CB 1.131 41.891 40.800 -0.067 0.000 1.125 121 D HN 0.491 nan 8.370 nan 0.000 0.525 122 Y N 2.534 122.745 120.300 -0.148 0.000 2.328 122 Y HA 0.380 4.930 4.550 -0.000 0.000 0.337 122 Y C -1.128 174.508 175.900 -0.439 0.000 0.966 122 Y CA -0.880 57.134 58.100 -0.142 0.000 1.136 122 Y CB 0.660 39.148 38.460 0.047 0.000 1.170 122 Y HN 0.391 nan 8.280 nan 0.000 0.470 123 Y N 6.908 127.127 120.300 -0.134 0.000 2.417 123 Y HA 0.337 4.887 4.550 -0.000 0.000 0.336 123 Y C -0.843 175.041 175.900 -0.025 0.000 0.961 123 Y CA -0.808 57.219 58.100 -0.121 0.000 1.215 123 Y CB 1.050 39.424 38.460 -0.143 0.000 1.120 123 Y HN 0.474 nan 8.280 nan 0.000 0.499 124 L N 5.299 126.517 121.223 -0.009 0.000 2.262 124 L HA 0.568 4.908 4.340 -0.000 0.000 0.288 124 L C -1.030 175.907 176.870 0.111 0.000 1.035 124 L CA -0.634 54.279 54.840 0.122 0.000 0.820 124 L CB 0.718 42.865 42.059 0.146 0.000 1.204 124 L HN 0.325 nan 8.230 nan 0.000 0.424 125 V N 6.995 126.995 119.914 0.143 0.000 2.406 125 V HA 0.260 4.380 4.120 -0.000 0.000 0.272 125 V C 0.468 176.617 176.094 0.091 0.000 1.043 125 V CA -0.343 62.052 62.300 0.158 0.000 0.915 125 V CB 1.293 33.207 31.823 0.151 0.000 0.988 125 V HN 0.588 nan 8.190 nan 0.000 0.466 126 L N 6.078 127.345 121.223 0.073 0.000 2.589 126 L HA 0.249 4.589 4.340 -0.000 0.000 0.244 126 L C 1.446 178.308 176.870 -0.013 0.000 1.159 126 L CA -0.452 54.339 54.840 -0.081 0.000 1.074 126 L CB 0.322 42.291 42.059 -0.150 0.000 1.391 126 L HN 0.826 nan 8.230 nan 0.000 0.423 127 N N 0.759 119.537 118.700 0.130 0.000 2.272 127 N HA -0.182 4.558 4.740 -0.000 0.000 0.185 127 N C 0.359 175.924 175.510 0.090 0.000 1.014 127 N CA 1.001 54.198 53.050 0.245 0.000 0.870 127 N CB -0.342 38.295 38.487 0.251 0.000 0.975 127 N HN 0.586 nan 8.380 nan 0.000 0.433 128 N N -0.872 117.853 118.700 0.041 0.000 2.563 128 N HA 0.137 4.877 4.740 -0.000 0.000 0.288 128 N C 0.548 176.036 175.510 -0.037 0.000 1.246 128 N CA -0.008 53.066 53.050 0.040 0.000 0.946 128 N CB 1.245 39.825 38.487 0.154 0.000 1.213 128 N HN 0.119 nan 8.380 nan 0.000 0.578 129 S N 0.059 115.733 115.700 -0.043 0.000 2.362 129 S HA -0.180 4.290 4.470 -0.000 0.000 0.221 129 S C 1.523 176.097 174.600 -0.044 0.000 1.032 129 S CA 0.929 59.083 58.200 -0.077 0.000 0.973 129 S CB -0.564 62.585 63.200 -0.086 0.000 0.849 129 S HN 0.599 nan 8.310 nan 0.000 0.465 130 Q N 1.474 121.249 119.800 -0.041 0.000 2.376 130 Q HA -0.048 4.292 4.340 -0.000 0.000 0.211 130 Q C 2.111 178.227 176.000 0.193 0.000 0.986 130 Q CA 1.963 57.756 55.803 -0.016 0.000 0.886 130 Q CB -0.632 27.940 28.738 -0.277 0.000 0.927 130 Q HN 0.964 nan 8.270 nan 0.000 0.457 131 T N -6.436 108.231 114.554 0.189 0.000 2.989 131 T HA 0.187 4.537 4.350 -0.000 0.000 0.250 131 T C 1.922 176.735 174.700 0.188 0.000 0.981 131 T CA 0.255 62.491 62.100 0.227 0.000 0.980 131 T CB -0.482 68.421 68.868 0.058 0.000 1.133 131 T HN 0.200 nan 8.240 nan 0.000 0.489 132 G N 3.018 111.835 108.800 0.029 0.000 2.475 132 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.220 132 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.220 132 G C 1.338 176.210 174.900 -0.046 0.000 1.125 132 G CA 1.139 46.204 45.100 -0.059 0.000 0.755 132 G HN 0.731 nan 8.290 nan 0.000 0.565 133 K N -0.430 119.930 120.400 -0.067 0.000 2.546 133 K HA 0.283 4.603 4.320 -0.000 0.000 0.198 133 K C 0.392 176.773 176.600 -0.365 0.000 1.028 133 K CA 0.204 56.359 56.287 -0.221 0.000 1.150 133 K CB -0.188 32.132 32.500 -0.300 0.000 0.876 133 K HN 0.431 nan 8.250 nan 0.000 0.508 134 Y N -0.212 120.052 120.300 -0.060 0.000 2.527 134 Y HA 0.108 4.658 4.550 -0.000 0.000 0.247 134 Y C 2.159 178.144 175.900 0.143 0.000 1.138 134 Y CA -0.098 58.005 58.100 0.005 0.000 1.228 134 Y CB 0.571 39.036 38.460 0.008 0.000 1.252 134 Y HN 0.267 nan 8.280 nan 0.000 0.531 135 S N 0.335 116.146 115.700 0.185 0.000 2.368 135 S HA -0.257 4.213 4.470 -0.000 0.000 0.226 135 S C 1.582 176.293 174.600 0.185 0.000 1.044 135 S CA 2.183 60.478 58.200 0.159 0.000 1.062 135 S CB -0.400 62.844 63.200 0.073 0.000 0.931 135 S HN 0.377 nan 8.310 nan 0.000 0.440 136 D N 0.222 120.711 120.400 0.148 0.000 2.144 136 D HA -0.000 4.640 4.640 -0.000 0.000 0.200 136 D C 1.590 178.023 176.300 0.222 0.000 0.978 136 D CA 1.019 55.104 54.000 0.142 0.000 0.833 136 D CB -0.438 40.404 40.800 0.070 0.000 0.961 136 D HN 0.551 nan 8.370 nan 0.000 0.470 137 F N 1.715 121.749 119.950 0.140 0.000 2.075 137 F HA -0.237 4.290 4.527 0.000 0.000 0.297 137 F C 2.256 178.214 175.800 0.263 0.000 1.113 137 F CA 1.170 59.305 58.000 0.224 0.000 1.218 137 F CB -0.345 38.811 39.000 0.261 0.000 0.984 137 F HN -0.250 nan 8.300 nan 0.000 0.472 138 V N 1.303 121.418 119.914 0.335 0.000 2.231 138 V HA -0.383 3.737 4.120 -0.000 0.000 0.248 138 V C 2.519 178.652 176.094 0.065 0.000 1.054 138 V CA 2.535 64.956 62.300 0.202 0.000 1.015 138 V CB -0.847 31.179 31.823 0.338 0.000 0.638 138 V HN 0.322 nan 8.190 nan 0.000 0.444 139 R N -1.387 119.196 120.500 0.138 0.000 2.096 139 R HA -0.243 4.097 4.340 -0.000 0.000 0.240 139 R C 2.325 178.662 176.300 0.062 0.000 1.139 139 R CA 2.321 58.485 56.100 0.107 0.000 0.952 139 R CB -0.604 29.787 30.300 0.152 0.000 0.854 139 R HN 0.612 nan 8.270 nan 0.000 0.436 140 Y N 1.335 121.607 120.300 -0.047 0.000 2.224 140 Y HA -0.141 4.409 4.550 -0.000 0.000 0.289 140 Y C 1.875 177.736 175.900 -0.065 0.000 1.146 140 Y CA 1.361 59.420 58.100 -0.068 0.000 1.182 140 Y CB -0.061 38.342 38.460 -0.095 0.000 0.983 140 Y HN -0.026 nan 8.280 nan 0.000 0.524 141 L N -1.359 119.776 121.223 -0.146 0.000 2.109 141 L HA -0.168 4.172 4.340 -0.000 0.000 0.207 141 L C 2.210 178.931 176.870 -0.248 0.000 1.086 141 L CA 0.851 55.563 54.840 -0.214 0.000 0.760 141 L CB -0.562 41.385 42.059 -0.187 0.000 0.910 141 L HN 0.146 nan 8.230 nan 0.000 0.437 142 I N -0.625 119.774 120.570 -0.285 0.000 2.163 142 I HA -0.350 3.820 4.170 -0.000 0.000 0.243 142 I C 2.489 178.422 176.117 -0.306 0.000 1.085 142 I CA 1.548 62.593 61.300 -0.426 0.000 1.347 142 I CB -0.445 37.106 38.000 -0.750 0.000 1.044 142 I HN 0.132 nan 8.210 nan 0.000 0.408 143 Y N 1.257 121.357 120.300 -0.334 0.000 2.228 143 Y HA -0.304 4.245 4.550 -0.000 0.000 0.285 143 Y C 2.286 177.991 175.900 -0.326 0.000 1.178 143 Y CA 1.799 59.720 58.100 -0.299 0.000 1.202 143 Y CB 0.028 38.303 38.460 -0.309 0.000 0.974 143 Y HN 0.230 nan 8.280 nan 0.000 0.527 144 E N -0.605 119.403 120.200 -0.320 0.000 2.166 144 E HA 0.030 4.380 4.350 -0.000 0.000 0.192 144 E C 2.361 178.797 176.600 -0.273 0.000 0.967 144 E CA 0.757 56.963 56.400 -0.324 0.000 0.840 144 E CB -0.313 29.206 29.700 -0.302 0.000 0.795 144 E HN 0.517 nan 8.360 nan 0.000 0.470 145 A N 1.581 124.245 122.820 -0.261 0.000 1.930 145 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 145 A C 2.424 179.869 177.584 -0.231 0.000 1.175 145 A CA 1.735 53.634 52.037 -0.230 0.000 0.627 145 A CB -0.534 18.314 19.000 -0.252 0.000 0.815 145 A HN 0.186 nan 8.150 nan 0.000 0.443 146 V N -3.355 116.397 119.914 -0.269 0.000 3.052 146 V HA 0.446 4.566 4.120 -0.000 0.000 0.254 146 V C 1.296 177.234 176.094 -0.260 0.000 1.100 146 V CA 0.622 62.776 62.300 -0.243 0.000 1.112 146 V CB -1.346 30.334 31.823 -0.237 0.000 0.738 146 V HN 1.603 nan 8.190 nan 0.000 0.469 147 G N 1.076 109.674 108.800 -0.338 0.000 2.381 147 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.281 147 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.281 147 G C 0.513 175.165 174.900 -0.414 0.000 0.984 147 G CA 0.306 45.180 45.100 -0.376 0.000 1.339 147 G HN 1.753 nan 8.290 nan 0.000 0.485 148 A N 0.864 123.294 122.820 -0.651 0.000 2.150 148 A HA 0.376 4.696 4.320 -0.000 0.000 0.220 148 A C 1.174 178.545 177.584 -0.354 0.000 1.356 148 A CA 0.809 52.549 52.037 -0.496 0.000 1.145 148 A CB -0.003 18.705 19.000 -0.488 0.000 0.826 148 A HN 0.549 nan 8.150 nan 0.000 0.524 149 E N -0.013 120.010 120.200 -0.294 0.000 2.427 149 E HA 0.446 4.796 4.350 -0.000 0.000 0.259 149 E C 0.087 176.621 176.600 -0.110 0.000 1.267 149 E CA -0.043 56.264 56.400 -0.155 0.000 1.425 149 E CB -0.198 29.420 29.700 -0.137 0.000 1.482 149 E HN 0.641 nan 8.360 nan 0.000 0.460 150 I N -0.454 120.061 120.570 -0.092 0.000 3.626 150 I HA 0.126 4.296 4.170 -0.000 0.000 0.256 150 I C 1.058 177.149 176.117 -0.043 0.000 1.105 150 I CA 0.526 61.785 61.300 -0.068 0.000 1.656 150 I CB -0.297 37.656 38.000 -0.079 0.000 1.672 150 I HN 0.575 nan 8.210 nan 0.000 0.421 177 A N 1.449 124.272 122.820 0.005 0.000 2.587 177 A HA 0.156 4.476 4.320 -0.000 0.000 0.233 177 A C 0.825 178.420 177.584 0.018 0.000 1.049 177 A CA 0.551 52.601 52.037 0.022 0.000 0.754 177 A CB -0.206 18.821 19.000 0.045 0.000 0.977 177 A HN 0.890 nan 8.150 nan 0.000 0.509 178 N N 0.378 119.088 118.700 0.017 0.000 2.216 178 N HA -0.047 4.693 4.740 -0.000 0.000 0.183 178 N C 0.542 176.068 175.510 0.026 0.000 1.017 178 N CA 0.988 54.046 53.050 0.013 0.000 0.861 178 N CB 0.068 38.559 38.487 0.008 0.000 0.986 178 N HN 0.717 nan 8.380 nan 0.000 0.428 179 R N -0.342 120.180 120.500 0.037 0.000 2.510 179 R HA 0.477 4.817 4.340 -0.000 0.000 0.294 179 R C -1.256 175.084 176.300 0.066 0.000 1.056 179 R CA -0.341 55.788 56.100 0.048 0.000 0.918 179 R CB 1.113 31.435 30.300 0.037 0.000 1.187 179 R HN 0.155 nan 8.270 nan 0.000 0.437 180 G N 3.797 112.646 108.800 0.083 0.000 2.340 180 G HA2 0.186 4.146 3.960 -0.000 0.000 0.300 180 G HA3 0.186 4.146 3.960 -0.000 0.000 0.300 180 G C -3.230 171.721 174.900 0.085 0.000 1.488 180 G CA -0.867 44.289 45.100 0.093 0.000 0.878 180 G HN 0.379 nan 8.290 nan 0.000 0.618 181 P HA 0.605 nan 4.420 nan 0.000 0.290 181 P C -0.597 176.672 177.300 -0.051 0.000 1.276 181 P CA -0.548 62.511 63.100 -0.069 0.000 0.808 181 P CB 1.451 33.004 31.700 -0.246 0.000 0.966 182 I N 3.671 124.237 120.570 -0.007 0.000 2.396 182 I HA 0.235 4.405 4.170 -0.000 0.000 0.289 182 I C 1.111 177.193 176.117 -0.059 0.000 1.056 182 I CA 0.169 61.478 61.300 0.016 0.000 1.365 182 I CB 0.144 38.178 38.000 0.058 0.000 1.407 182 I HN 0.111 nan 8.210 nan 0.000 0.509 183 R N 4.541 125.002 120.500 -0.066 0.000 2.445 183 R HA 0.841 5.181 4.340 -0.000 0.000 0.308 183 R C 0.072 176.308 176.300 -0.107 0.000 0.961 183 R CA -0.659 55.390 56.100 -0.085 0.000 0.862 183 R CB 1.950 32.210 30.300 -0.066 0.000 1.144 183 R HN 0.860 nan 8.270 nan 0.000 0.447 184 G N 1.382 110.115 108.800 -0.113 0.000 2.634 184 G HA2 0.239 4.199 3.960 -0.000 0.000 0.309 184 G HA3 0.239 4.199 3.960 -0.000 0.000 0.309 184 G C -1.586 173.250 174.900 -0.106 0.000 1.299 184 G CA -0.712 44.309 45.100 -0.133 0.000 0.798 184 G HN 0.417 nan 8.290 nan 0.000 0.490 185 N N -1.217 117.417 118.700 -0.111 0.000 2.361 185 N HA 0.737 5.477 4.740 -0.000 0.000 0.302 185 N C -1.014 174.434 175.510 -0.104 0.000 1.074 185 N CA -0.383 52.613 53.050 -0.090 0.000 0.850 185 N CB 2.320 40.760 38.487 -0.079 0.000 1.228 185 N HN 0.446 nan 8.380 nan 0.000 0.491 186 V N 0.413 120.273 119.914 -0.090 0.000 3.114 186 V HA 0.878 4.998 4.120 -0.000 0.000 0.308 186 V C 0.408 176.452 176.094 -0.084 0.000 1.168 186 V CA 0.444 62.683 62.300 -0.102 0.000 1.015 186 V CB 1.325 33.077 31.823 -0.119 0.000 1.050 186 V HN 0.901 nan 8.190 nan 0.000 0.433 187 G N 3.081 111.826 108.800 -0.092 0.000 2.598 187 G HA2 0.077 4.037 3.960 -0.000 0.000 0.244 187 G HA3 0.077 4.037 3.960 -0.000 0.000 0.244 187 G C 0.866 175.728 174.900 -0.062 0.000 1.302 187 G CA 0.178 45.231 45.100 -0.078 0.000 0.903 187 G HN 2.102 nan 8.290 nan 0.000 0.575 188 A N -0.745 122.045 122.820 -0.049 0.000 2.169 188 A HA 0.500 4.820 4.320 -0.000 0.000 0.212 188 A C 2.392 179.956 177.584 -0.033 0.000 1.153 188 A CA 1.941 53.956 52.037 -0.038 0.000 0.756 188 A CB -0.323 18.660 19.000 -0.029 0.000 0.813 188 A HN 2.197 nan 8.150 nan 0.000 0.471 189 G N -1.348 107.431 108.800 -0.036 0.000 3.126 189 G HA2 0.252 4.212 3.960 -0.000 0.000 0.224 189 G HA3 0.252 4.212 3.960 -0.000 0.000 0.224 189 G C -0.029 174.850 174.900 -0.035 0.000 1.142 189 G CA 0.465 45.547 45.100 -0.031 0.000 0.759 189 G HN 0.319 nan 8.290 nan 0.000 0.550 190 D N -0.020 120.354 120.400 -0.044 0.000 2.701 190 D HA -0.164 4.476 4.640 -0.000 0.000 0.235 190 D C 0.716 176.987 176.300 -0.048 0.000 1.155 190 D CA 0.754 54.724 54.000 -0.052 0.000 0.649 190 D CB -0.507 40.263 40.800 -0.049 0.000 1.050 190 D HN 0.460 nan 8.370 nan 0.000 0.425 191 R N 0.414 120.886 120.500 -0.045 0.000 2.537 191 R HA 0.253 4.593 4.340 -0.000 0.000 0.280 191 R C 0.624 176.899 176.300 -0.040 0.000 1.058 191 R CA 0.270 56.348 56.100 -0.038 0.000 1.057 191 R CB 0.441 30.721 30.300 -0.033 0.000 0.973 191 R HN 0.162 nan 8.270 nan 0.000 0.438 192 K N 5.332 125.712 120.400 -0.033 0.000 2.412 192 K HA 0.084 4.404 4.320 -0.000 0.000 0.284 192 K C -0.131 176.453 176.600 -0.026 0.000 1.046 192 K CA 0.154 56.420 56.287 -0.035 0.000 0.999 192 K CB 0.065 32.548 32.500 -0.027 0.000 0.941 192 K HN 0.664 nan 8.250 nan 0.000 0.474 193 I N 1.110 121.659 120.570 -0.035 0.000 2.530 193 I HA 0.567 4.737 4.170 -0.000 0.000 0.297 193 I C 0.001 176.096 176.117 -0.038 0.000 1.011 193 I CA -0.328 60.963 61.300 -0.015 0.000 1.107 193 I CB 2.624 40.616 38.000 -0.013 0.000 1.285 193 I HN 0.593 nan 8.210 nan 0.000 0.436 194 T N 6.744 121.272 114.554 -0.044 0.000 3.077 194 T HA 0.350 4.700 4.350 -0.000 0.000 0.359 194 T C -1.107 173.397 174.700 -0.325 0.000 1.108 194 T CA -0.337 61.667 62.100 -0.160 0.000 1.170 194 T CB -0.189 68.599 68.868 -0.132 0.000 1.045 194 T HN 0.409 nan 8.240 nan 0.000 0.505 195 F N 5.702 125.406 119.950 -0.409 0.000 2.410 195 F HA 0.509 5.036 4.527 -0.000 0.000 0.348 195 F C 0.291 175.787 175.800 -0.507 0.000 1.106 195 F CA -0.354 57.446 58.000 -0.332 0.000 1.163 195 F CB 0.586 39.474 39.000 -0.186 0.000 1.129 195 F HN 0.560 nan 8.300 nan 0.000 0.516 196 H N 7.591 126.278 119.070 -0.638 0.000 2.823 196 H HA 0.259 4.815 4.556 -0.000 0.000 0.332 196 H C -1.132 173.970 175.328 -0.376 0.000 0.980 196 H CA -1.078 54.716 56.048 -0.423 0.000 1.286 196 H CB 1.804 31.250 29.762 -0.526 0.000 1.541 196 H HN 0.402 nan 8.280 nan 0.000 0.521 197 L N 5.484 126.712 121.223 0.008 0.000 2.268 197 L HA 0.278 4.618 4.340 -0.000 0.000 0.289 197 L C -0.498 176.450 176.870 0.131 0.000 1.064 197 L CA -0.350 54.537 54.840 0.078 0.000 0.824 197 L CB -0.028 42.151 42.059 0.201 0.000 1.202 197 L HN 0.566 nan 8.230 nan 0.000 0.433 198 L N 6.391 127.713 121.223 0.165 0.000 2.260 198 L HA 0.480 4.820 4.340 -0.000 0.000 0.289 198 L C 0.176 177.250 176.870 0.340 0.000 1.057 198 L CA -0.483 54.506 54.840 0.247 0.000 0.811 198 L CB 0.760 42.966 42.059 0.245 0.000 1.184 198 L HN 0.683 nan 8.230 nan 0.000 0.429 199 C N 0.396 119.852 119.300 0.261 0.000 3.291 199 C HA 0.396 4.856 4.460 -0.000 0.000 0.316 199 C C 1.281 176.072 174.990 -0.331 0.000 1.391 199 C CA -1.047 57.921 59.018 -0.083 0.000 1.394 199 C CB 2.101 29.784 27.740 -0.096 0.000 1.744 199 C HN 0.863 nan 8.230 nan 0.000 0.461 200 K N 0.516 120.459 120.400 -0.762 0.000 2.209 200 K HA -0.086 4.234 4.320 -0.000 0.000 0.204 200 K C 2.364 178.829 176.600 -0.225 0.000 1.048 200 K CA 2.140 58.107 56.287 -0.534 0.000 0.940 200 K CB -0.344 31.848 32.500 -0.512 0.000 0.729 200 K HN 0.824 nan 8.250 nan 0.000 0.451 201 K N 1.114 121.402 120.400 -0.186 0.000 2.007 201 K HA -0.089 4.231 4.320 -0.000 0.000 0.206 201 K C 2.190 178.752 176.600 -0.064 0.000 1.047 201 K CA 1.956 58.166 56.287 -0.128 0.000 0.937 201 K CB -1.497 30.937 32.500 -0.109 0.000 0.718 201 K HN 0.110 nan 8.250 nan 0.000 0.438 202 T N 0.578 115.115 114.554 -0.028 0.000 2.759 202 T HA -0.041 4.309 4.350 -0.000 0.000 0.269 202 T C 2.307 177.006 174.700 -0.002 0.000 1.042 202 T CA 1.534 63.633 62.100 -0.000 0.000 1.140 202 T CB -0.495 68.389 68.868 0.027 0.000 0.864 202 T HN 0.641 nan 8.240 nan 0.000 0.455 203 A N 1.458 124.298 122.820 0.035 0.000 1.902 203 A HA -0.088 4.232 4.320 -0.000 0.000 0.217 203 A C 2.371 180.007 177.584 0.087 0.000 1.181 203 A CA 1.397 53.481 52.037 0.080 0.000 0.623 203 A CB -0.471 18.661 19.000 0.221 0.000 0.818 203 A HN 0.386 nan 8.150 nan 0.000 0.443 204 R N -1.156 119.369 120.500 0.042 0.000 2.081 204 R HA -0.063 4.277 4.340 -0.000 0.000 0.235 204 R C 2.303 178.685 176.300 0.136 0.000 1.131 204 R CA 1.770 57.907 56.100 0.061 0.000 0.960 204 R CB -0.350 29.815 30.300 -0.225 0.000 0.856 204 R HN 0.575 nan 8.270 nan 0.000 0.436 205 M N -0.020 119.612 119.600 0.053 0.000 2.086 205 M HA -0.175 4.305 4.480 -0.000 0.000 0.261 205 M C 2.266 178.605 176.300 0.066 0.000 1.067 205 M CA 1.664 56.997 55.300 0.056 0.000 1.116 205 M CB -0.349 32.265 32.600 0.023 0.000 1.348 205 M HN 0.115 nan 8.290 nan 0.000 0.407 206 I N 0.556 121.150 120.570 0.039 0.000 2.145 206 I HA -0.351 3.819 4.170 -0.000 0.000 0.244 206 I C 2.273 178.424 176.117 0.057 0.000 1.075 206 I CA 1.556 62.869 61.300 0.021 0.000 1.332 206 I CB -0.329 37.631 38.000 -0.066 0.000 1.033 206 I HN 0.292 nan 8.210 nan 0.000 0.410 207 L N -0.053 121.226 121.223 0.094 0.000 2.072 207 L HA -0.116 4.224 4.340 -0.000 0.000 0.205 207 L C 2.159 179.063 176.870 0.057 0.000 1.079 207 L CA 0.955 55.846 54.840 0.085 0.000 0.752 207 L CB -0.620 41.505 42.059 0.111 0.000 0.906 207 L HN 0.240 nan 8.230 nan 0.000 0.436 208 V N -2.310 117.664 119.914 0.101 0.000 3.620 208 V HA 0.367 4.487 4.120 -0.000 0.000 0.286 208 V C 1.115 177.242 176.094 0.056 0.000 1.288 208 V CA 0.126 62.465 62.300 0.065 0.000 1.178 208 V CB -1.058 30.833 31.823 0.114 0.000 0.986 208 V HN 0.514 nan 8.190 nan 0.000 0.431 209 G N 1.243 110.075 108.800 0.055 0.000 2.350 209 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.298 209 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.298 209 G C 0.104 175.032 174.900 0.045 0.000 1.037 209 G CA 0.435 45.563 45.100 0.046 0.000 1.074 209 G HN 0.753 nan 8.290 nan 0.000 0.511 210 D N -1.513 118.918 120.400 0.051 0.000 3.077 210 D HA -0.186 4.454 4.640 -0.000 0.000 0.217 210 D C 0.465 176.790 176.300 0.041 0.000 1.162 210 D CA 1.984 56.010 54.000 0.043 0.000 0.943 210 D CB -1.044 39.778 40.800 0.036 0.000 1.122 210 D HN 0.910 nan 8.370 nan 0.000 0.413 211 D N 0.016 120.446 120.400 0.050 0.000 2.443 211 D HA 0.066 4.706 4.640 -0.000 0.000 0.239 211 D C 1.508 177.836 176.300 0.047 0.000 1.136 211 D CA -0.046 53.982 54.000 0.046 0.000 0.879 211 D CB 0.721 41.552 40.800 0.051 0.000 1.195 211 D HN 0.020 nan 8.370 nan 0.000 0.443 212 R N 1.459 121.979 120.500 0.034 0.000 2.112 212 R HA -0.222 4.118 4.340 -0.000 0.000 0.242 212 R C 0.130 176.449 176.300 0.031 0.000 1.137 212 R CA 1.350 57.465 56.100 0.025 0.000 0.944 212 R CB -0.093 30.218 30.300 0.018 0.000 0.857 212 R HN 0.544 nan 8.270 nan 0.000 0.435 213 E N 0.152 120.381 120.200 0.049 0.000 2.129 213 E HA -0.007 4.343 4.350 -0.000 0.000 0.283 213 E C -0.374 176.302 176.600 0.127 0.000 1.080 213 E CA 0.184 56.624 56.400 0.066 0.000 0.867 213 E CB 1.184 30.924 29.700 0.067 0.000 1.056 213 E HN 0.321 nan 8.360 nan 0.000 0.404 214 T N 0.136 114.728 114.554 0.062 0.000 3.145 214 T HA 0.193 4.543 4.350 -0.000 0.000 0.281 214 T C -0.107 174.407 174.700 -0.310 0.000 1.003 214 T CA -0.570 61.518 62.100 -0.020 0.000 0.901 214 T CB 0.040 68.851 68.868 -0.095 0.000 1.112 214 T HN 0.184 nan 8.240 nan 0.000 0.535 215 D N 2.952 123.293 120.400 -0.097 0.000 2.688 215 D HA 0.314 4.954 4.640 -0.000 0.000 0.228 215 D C -0.621 175.670 176.300 -0.015 0.000 1.116 215 D CA -0.423 53.502 54.000 -0.126 0.000 1.023 215 D CB -0.627 40.131 40.800 -0.070 0.000 1.100 215 D HN 0.638 nan 8.370 nan 0.000 0.487 216 F N -0.846 119.096 119.950 -0.013 0.000 2.495 216 F HA 0.493 5.020 4.527 -0.000 0.000 0.327 216 F C 0.332 176.127 175.800 -0.009 0.000 1.103 216 F CA -1.802 56.193 58.000 -0.007 0.000 0.949 216 F CB 0.699 39.699 39.000 -0.001 0.000 1.142 216 F HN -0.164 nan 8.300 nan 0.000 0.457 217 E N 3.730 124.007 120.200 0.128 0.000 2.366 217 E HA 0.255 4.605 4.350 -0.000 0.000 0.266 217 E C -0.795 175.867 176.600 0.103 0.000 1.015 217 E CA -0.406 56.025 56.400 0.051 0.000 0.906 217 E CB 1.275 30.998 29.700 0.038 0.000 0.979 217 E HN 0.888 nan 8.360 nan 0.000 0.443 218 M N 4.014 123.632 119.600 0.029 0.000 2.134 218 M HA 0.245 4.725 4.480 -0.000 0.000 0.310 218 M C -0.674 175.655 176.300 0.048 0.000 0.966 218 M CA -0.566 54.775 55.300 0.069 0.000 0.922 218 M CB 1.694 34.313 32.600 0.032 0.000 1.537 218 M HN 0.657 nan 8.290 nan 0.000 0.424 219 S N 2.718 118.467 115.700 0.082 0.000 2.568 219 S HA 0.050 4.520 4.470 -0.000 0.000 0.282 219 S C 0.449 175.114 174.600 0.107 0.000 1.338 219 S CA 0.095 58.343 58.200 0.080 0.000 1.045 219 S CB 0.570 63.822 63.200 0.087 0.000 0.873 219 S HN 0.850 nan 8.310 nan 0.000 0.516 220 D N 2.861 123.321 120.400 0.099 0.000 2.144 220 D HA -0.016 4.624 4.640 -0.000 0.000 0.200 220 D C 2.049 178.455 176.300 0.176 0.000 0.978 220 D CA 1.068 55.157 54.000 0.148 0.000 0.833 220 D CB -0.022 40.847 40.800 0.115 0.000 0.961 220 D HN 0.488 nan 8.370 nan 0.000 0.470 221 R N 0.247 120.821 120.500 0.123 0.000 2.127 221 R HA -0.036 4.304 4.340 -0.000 0.000 0.238 221 R C 1.926 178.291 176.300 0.110 0.000 1.134 221 R CA 1.037 57.199 56.100 0.104 0.000 0.975 221 R CB -0.080 30.274 30.300 0.090 0.000 0.865 221 R HN 0.090 nan 8.270 nan 0.000 0.447 222 S N -0.014 115.765 115.700 0.132 0.000 2.436 222 S HA -0.071 4.399 4.470 -0.000 0.000 0.228 222 S C 1.249 175.954 174.600 0.175 0.000 1.014 222 S CA 0.466 58.748 58.200 0.137 0.000 0.950 222 S CB -0.126 63.157 63.200 0.139 0.000 0.784 222 S HN 0.282 nan 8.310 nan 0.000 0.504 223 F N 2.877 122.851 119.950 0.041 0.000 2.259 223 F HA -0.057 4.470 4.527 -0.000 0.000 0.298 223 F C 2.110 177.926 175.800 0.026 0.000 1.088 223 F CA 0.922 58.941 58.000 0.031 0.000 1.358 223 F CB -0.504 38.508 39.000 0.022 0.000 1.040 223 F HN 0.096 nan 8.300 nan 0.000 0.505 224 V N -1.471 118.376 119.914 -0.112 0.000 2.358 224 V HA -0.183 3.937 4.120 -0.000 0.000 0.246 224 V C 2.438 178.442 176.094 -0.150 0.000 1.047 224 V CA 2.284 64.466 62.300 -0.198 0.000 1.035 224 V CB -1.957 29.814 31.823 -0.086 0.000 0.658 224 V HN 0.498 nan 8.190 nan 0.000 0.452 225 T N -0.635 113.892 114.554 -0.045 0.000 2.867 225 T HA -0.081 4.269 4.350 -0.000 0.000 0.268 225 T C 1.900 176.595 174.700 -0.009 0.000 1.057 225 T CA 1.957 64.056 62.100 -0.003 0.000 1.136 225 T CB -0.633 68.269 68.868 0.056 0.000 0.874 225 T HN 0.513 nan 8.240 nan 0.000 0.466 226 L N -0.028 121.184 121.223 -0.017 0.000 2.179 226 L HA 0.192 4.532 4.340 -0.000 0.000 0.208 226 L C 2.793 179.641 176.870 -0.037 0.000 1.096 226 L CA 0.679 55.525 54.840 0.010 0.000 0.779 226 L CB -0.482 41.621 42.059 0.072 0.000 0.922 226 L HN 0.253 nan 8.230 nan 0.000 0.443 227 L N -0.625 120.483 121.223 -0.191 0.000 2.141 227 L HA -0.217 4.123 4.340 -0.000 0.000 0.209 227 L C 2.511 179.340 176.870 -0.068 0.000 1.094 227 L CA 0.921 55.642 54.840 -0.199 0.000 0.763 227 L CB -0.252 41.542 42.059 -0.441 0.000 0.908 227 L HN 0.254 nan 8.230 nan 0.000 0.437 228 L N -0.365 120.802 121.223 -0.093 0.000 2.056 228 L HA -0.220 4.120 4.340 -0.000 0.000 0.207 228 L C 2.158 179.057 176.870 0.049 0.000 1.078 228 L CA 1.608 56.407 54.840 -0.068 0.000 0.749 228 L CB -0.474 41.517 42.059 -0.114 0.000 0.901 228 L HN 0.206 nan 8.230 nan 0.000 0.433 229 D N -1.855 118.584 120.400 0.066 0.000 2.178 229 D HA -0.236 4.404 4.640 -0.000 0.000 0.201 229 D C 1.908 178.311 176.300 0.172 0.000 0.980 229 D CA 1.063 55.126 54.000 0.106 0.000 0.842 229 D CB 0.004 40.860 40.800 0.094 0.000 0.948 229 D HN 0.316 nan 8.370 nan 0.000 0.472 230 Y N 0.301 120.623 120.300 0.036 0.000 2.184 230 Y HA -0.231 4.319 4.550 0.000 0.000 0.290 230 Y C 2.241 178.173 175.900 0.055 0.000 1.129 230 Y CA 1.001 59.127 58.100 0.045 0.000 1.144 230 Y CB -0.794 37.695 38.460 0.049 0.000 0.995 230 Y HN -0.015 nan 8.280 nan 0.000 0.513 231 Y N 0.806 121.098 120.300 -0.014 0.000 2.207 231 Y HA -0.298 4.252 4.550 0.000 0.000 0.287 231 Y C 2.282 178.120 175.900 -0.103 0.000 1.156 231 Y CA 2.221 60.256 58.100 -0.108 0.000 1.182 231 Y CB -0.290 38.103 38.460 -0.111 0.000 0.979 231 Y HN 0.244 nan 8.280 nan 0.000 0.521 232 Q N -0.660 119.164 119.800 0.040 0.000 2.123 232 Q HA -0.126 4.214 4.340 -0.000 0.000 0.199 232 Q C 2.651 178.604 176.000 -0.079 0.000 0.966 232 Q CA 1.571 57.358 55.803 -0.025 0.000 0.845 232 Q CB -0.149 28.622 28.738 0.056 0.000 0.907 232 Q HN 0.577 nan 8.270 nan 0.000 0.439 233 R N 0.428 120.894 120.500 -0.057 0.000 2.093 233 R HA 0.098 4.438 4.340 -0.000 0.000 0.224 233 R C 2.118 178.334 176.300 -0.141 0.000 1.101 233 R CA 1.269 57.333 56.100 -0.060 0.000 0.979 233 R CB -1.690 28.620 30.300 0.017 0.000 0.877 233 R HN 0.298 nan 8.270 nan 0.000 0.441 234 V N -0.639 119.120 119.914 -0.257 0.000 3.217 234 V HA 0.377 4.497 4.120 -0.000 0.000 0.264 234 V C 2.146 178.091 176.094 -0.249 0.000 1.135 234 V CA 1.637 63.757 62.300 -0.299 0.000 1.142 234 V CB -1.060 30.491 31.823 -0.454 0.000 0.754 234 V HN 1.123 nan 8.190 nan 0.000 0.484 235 G N 0.477 109.111 108.800 -0.276 0.000 2.203 235 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.263 235 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.263 235 G C 0.329 175.017 174.900 -0.354 0.000 1.012 235 G CA 0.474 45.409 45.100 -0.275 0.000 0.749 235 G HN 1.081 nan 8.290 nan 0.000 0.512 236 T N 1.154 115.407 114.554 -0.502 0.000 2.822 236 T HA 0.375 4.725 4.350 -0.000 0.000 0.288 236 T C 1.081 175.489 174.700 -0.486 0.000 0.991 236 T CA 0.974 62.802 62.100 -0.453 0.000 1.176 236 T CB 0.635 69.275 68.868 -0.380 0.000 0.951 236 T HN 0.759 nan 8.240 nan 0.000 0.526 237 T N 0.732 115.172 114.554 -0.189 0.000 3.448 237 T HA 0.293 4.643 4.350 -0.000 0.000 0.271 237 T C -0.039 174.645 174.700 -0.028 0.000 1.002 237 T CA -0.811 61.226 62.100 -0.105 0.000 0.995 237 T CB 0.255 69.059 68.868 -0.106 0.000 1.153 237 T HN 0.287 nan 8.240 nan 0.000 0.510 238 K N 2.168 122.584 120.400 0.027 0.000 2.182 238 K HA 0.415 4.735 4.320 -0.000 0.000 0.262 238 K C -0.433 176.014 176.600 -0.256 0.000 0.957 238 K CA -0.527 55.781 56.287 0.036 0.000 0.842 238 K CB 1.361 34.058 32.500 0.329 0.000 1.099 238 K HN 0.178 nan 8.250 nan 0.000 0.438 239 K N 3.959 124.190 120.400 -0.281 0.000 2.183 239 K HA 0.325 4.645 4.320 -0.000 0.000 0.274 239 K C 0.241 176.510 176.600 -0.552 0.000 1.009 239 K CA -0.710 55.339 56.287 -0.395 0.000 0.888 239 K CB 1.053 33.425 32.500 -0.213 0.000 1.078 239 K HN 0.518 nan 8.250 nan 0.000 0.459 240 I N 3.613 123.787 120.570 -0.660 0.000 2.662 240 I HA -0.158 4.012 4.170 -0.000 0.000 0.285 240 I C 1.209 177.223 176.117 -0.172 0.000 1.161 240 I CA 0.380 61.397 61.300 -0.472 0.000 1.415 240 I CB 0.157 37.952 38.000 -0.342 0.000 1.385 240 I HN 0.649 nan 8.210 nan 0.000 0.552 241 D N 5.957 126.333 120.400 -0.039 0.000 2.423 241 D HA 0.084 4.724 4.640 -0.000 0.000 0.208 241 D C 0.139 176.518 176.300 0.131 0.000 1.068 241 D CA 0.225 54.247 54.000 0.036 0.000 0.860 241 D CB 0.701 41.525 40.800 0.041 0.000 0.992 241 D HN 0.237 nan 8.370 nan 0.000 0.504 242 L N 1.126 122.416 121.223 0.113 0.000 2.476 242 L HA 0.460 4.800 4.340 -0.000 0.000 0.269 242 L C -1.883 175.052 176.870 0.109 0.000 0.965 242 L CA -0.619 54.309 54.840 0.147 0.000 0.845 242 L CB 2.017 44.121 42.059 0.075 0.000 1.259 242 L HN 0.020 nan 8.230 nan 0.000 0.403 243 L N 5.738 127.054 121.223 0.156 0.000 2.313 243 L HA 0.514 4.854 4.340 -0.000 0.000 0.283 243 L C -1.011 175.968 176.870 0.181 0.000 1.013 243 L CA -0.691 54.232 54.840 0.138 0.000 0.816 243 L CB 1.810 43.956 42.059 0.145 0.000 1.236 243 L HN 0.589 nan 8.230 nan 0.000 0.419 244 L N 5.752 127.084 121.223 0.182 0.000 2.280 244 L HA 0.388 4.728 4.340 -0.000 0.000 0.287 244 L C -0.728 176.266 176.870 0.206 0.000 1.023 244 L CA -0.621 54.393 54.840 0.290 0.000 0.819 244 L CB 1.626 43.927 42.059 0.403 0.000 1.212 244 L HN 0.425 nan 8.230 nan 0.000 0.420 245 L N 2.854 124.138 121.223 0.101 0.000 2.334 245 L HA 0.779 5.119 4.340 -0.000 0.000 0.272 245 L C 0.148 176.804 176.870 -0.357 0.000 1.020 245 L CA 0.174 54.954 54.840 -0.100 0.000 0.812 245 L CB 2.035 44.006 42.059 -0.146 0.000 1.264 245 L HN 0.627 nan 8.230 nan 0.000 0.439 246 T N 0.568 114.892 114.554 -0.384 0.000 2.658 246 T HA 0.310 4.660 4.350 -0.000 0.000 0.306 246 T C -1.657 172.863 174.700 -0.301 0.000 1.544 246 T CA -0.624 61.181 62.100 -0.491 0.000 0.991 246 T CB 0.792 69.246 68.868 -0.690 0.000 1.774 246 T HN 0.742 nan 8.240 nan 0.000 0.479 247 N N 1.813 120.357 118.700 -0.261 0.000 2.678 247 N HA 0.362 5.102 4.740 -0.000 0.000 0.231 247 N C -0.046 175.338 175.510 -0.209 0.000 1.038 247 N CA -0.836 52.093 53.050 -0.201 0.000 0.932 247 N CB 0.291 38.670 38.487 -0.180 0.000 1.176 247 N HN 0.342 nan 8.380 nan 0.000 0.511 248 N N 1.475 120.086 118.700 -0.148 0.000 2.322 248 N HA 0.250 4.990 4.740 -0.000 0.000 0.270 248 N C -0.328 175.078 175.510 -0.173 0.000 1.286 248 N CA 0.026 53.011 53.050 -0.108 0.000 0.948 248 N CB 0.559 39.049 38.487 0.005 0.000 1.164 248 N HN 0.321 nan 8.380 nan 0.000 0.551 249 F N -0.065 119.908 119.950 0.039 0.000 2.375 249 F HA 0.129 4.656 4.527 -0.000 0.000 0.317 249 F C 1.046 176.864 175.800 0.030 0.000 1.124 249 F CA -0.331 57.688 58.000 0.032 0.000 1.050 249 F CB 0.542 39.564 39.000 0.036 0.000 1.314 249 F HN 0.393 nan 8.300 nan 0.000 0.511 250 D N 0.298 120.857 120.400 0.264 0.000 2.723 250 D HA -0.171 4.469 4.640 -0.000 0.000 0.236 250 D C 1.160 177.524 176.300 0.106 0.000 1.138 250 D CA 0.955 55.044 54.000 0.148 0.000 0.676 250 D CB -1.206 39.666 40.800 0.120 0.000 1.069 250 D HN 0.683 nan 8.370 nan 0.000 0.430 251 T N -1.518 113.090 114.554 0.090 0.000 2.896 251 T HA -0.264 4.086 4.350 -0.000 0.000 0.270 251 T C 1.548 176.278 174.700 0.050 0.000 1.104 251 T CA 1.422 63.552 62.100 0.050 0.000 1.115 251 T CB -0.079 68.805 68.868 0.025 0.000 0.843 251 T HN 0.259 nan 8.240 nan 0.000 0.523 252 N N 1.473 120.211 118.700 0.063 0.000 2.309 252 N HA -0.067 4.673 4.740 -0.000 0.000 0.182 252 N C 1.702 177.249 175.510 0.062 0.000 1.018 252 N CA 1.328 54.417 53.050 0.064 0.000 0.876 252 N CB -0.213 38.314 38.487 0.067 0.000 0.972 252 N HN 0.604 nan 8.380 nan 0.000 0.434 253 M N -2.651 116.987 119.600 0.063 0.000 2.838 253 M HA 0.306 4.786 4.480 -0.000 0.000 0.251 253 M C -0.314 176.015 176.300 0.048 0.000 1.393 253 M CA 0.373 55.709 55.300 0.060 0.000 1.196 253 M CB -0.260 32.386 32.600 0.076 0.000 1.276 253 M HN -0.134 nan 8.290 nan 0.000 0.541 254 N N 2.839 121.572 118.700 0.055 0.000 3.131 254 N HA 0.195 4.935 4.740 -0.000 0.000 0.312 254 N C -0.874 174.642 175.510 0.011 0.000 1.433 254 N CA -0.037 53.040 53.050 0.044 0.000 1.141 254 N CB -0.174 38.359 38.487 0.076 0.000 1.431 254 N HN 0.330 nan 8.380 nan 0.000 0.523 255 N N 1.010 119.707 118.700 -0.006 0.000 2.530 255 N HA 0.039 4.779 4.740 -0.000 0.000 0.277 255 N C 0.978 176.456 175.510 -0.053 0.000 1.168 255 N CA -0.031 53.002 53.050 -0.028 0.000 0.979 255 N CB 1.598 40.070 38.487 -0.025 0.000 1.141 255 N HN 0.169 nan 8.380 nan 0.000 0.459 256 K N 2.242 122.590 120.400 -0.085 0.000 2.001 256 K HA -0.142 4.178 4.320 -0.000 0.000 0.208 256 K C 1.836 178.414 176.600 -0.038 0.000 1.048 256 K CA 0.908 57.108 56.287 -0.144 0.000 0.932 256 K CB -0.192 32.127 32.500 -0.301 0.000 0.715 256 K HN 0.457 nan 8.250 nan 0.000 0.437 257 L N 1.908 123.164 121.223 0.054 0.000 1.994 257 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 257 L C 2.110 178.937 176.870 -0.072 0.000 1.071 257 L CA 1.792 56.705 54.840 0.122 0.000 0.745 257 L CB -0.874 41.204 42.059 0.030 0.000 0.892 257 L HN 0.289 nan 8.230 nan 0.000 0.431 258 Q N -0.957 118.760 119.800 -0.137 0.000 2.096 258 Q HA -0.295 4.045 4.340 -0.000 0.000 0.204 258 Q C 2.309 178.246 176.000 -0.105 0.000 0.982 258 Q CA 2.004 57.698 55.803 -0.182 0.000 0.850 258 Q CB -0.232 28.403 28.738 -0.173 0.000 0.901 258 Q HN 0.607 nan 8.270 nan 0.000 0.422 259 Q N 0.461 120.224 119.800 -0.062 0.000 2.096 259 Q HA -0.223 4.117 4.340 -0.000 0.000 0.208 259 Q C 2.051 178.035 176.000 -0.026 0.000 0.993 259 Q CA 1.699 57.476 55.803 -0.044 0.000 0.862 259 Q CB -0.176 28.542 28.738 -0.033 0.000 0.915 259 Q HN 0.455 nan 8.270 nan 0.000 0.416 260 L N 0.238 121.475 121.223 0.023 0.000 2.027 260 L HA -0.156 4.184 4.340 -0.000 0.000 0.206 260 L C 1.788 178.683 176.870 0.042 0.000 1.074 260 L CA 1.635 56.521 54.840 0.077 0.000 0.745 260 L CB -0.173 42.008 42.059 0.203 0.000 0.898 260 L HN -0.005 nan 8.230 nan 0.000 0.433 261 K N -0.179 120.205 120.400 -0.027 0.000 2.442 261 K HA -0.109 4.211 4.320 -0.000 0.000 0.199 261 K C 1.801 178.395 176.600 -0.010 0.000 1.044 261 K CA 1.471 57.728 56.287 -0.049 0.000 0.941 261 K CB -0.181 32.191 32.500 -0.213 0.000 0.759 261 K HN 0.477 nan 8.250 nan 0.000 0.472 262 I N -0.035 120.514 120.570 -0.034 0.000 2.731 262 I HA -0.148 4.022 4.170 -0.000 0.000 0.260 262 I C 1.657 177.696 176.117 -0.130 0.000 1.138 262 I CA 0.529 61.792 61.300 -0.063 0.000 1.461 262 I CB 0.092 38.032 38.000 -0.100 0.000 1.128 262 I HN 0.020 nan 8.210 nan 0.000 0.438 263 L N 0.101 121.258 121.223 -0.109 0.000 2.217 263 L HA -0.066 4.274 4.340 -0.000 0.000 0.211 263 L C 2.261 179.080 176.870 -0.085 0.000 1.107 263 L CA 1.062 55.816 54.840 -0.143 0.000 0.783 263 L CB -0.588 41.398 42.059 -0.121 0.000 0.919 263 L HN 0.244 nan 8.230 nan 0.000 0.442 264 E N 0.192 120.391 120.200 -0.001 0.000 2.046 264 E HA -0.128 4.222 4.350 -0.000 0.000 0.190 264 E C 2.369 178.993 176.600 0.039 0.000 0.982 264 E CA 1.240 57.671 56.400 0.051 0.000 0.800 264 E CB 0.107 29.890 29.700 0.139 0.000 0.756 264 E HN 0.334 nan 8.360 nan 0.000 0.449 265 S N 0.819 116.551 115.700 0.054 0.000 2.368 265 S HA -0.059 4.411 4.470 -0.000 0.000 0.224 265 S C 1.883 176.533 174.600 0.083 0.000 1.029 265 S CA 0.735 59.004 58.200 0.116 0.000 0.988 265 S CB -0.016 63.327 63.200 0.237 0.000 0.838 265 S HN 0.167 nan 8.310 nan 0.000 0.462 266 L N 1.356 122.549 121.223 -0.049 0.000 2.554 266 L HA 0.165 4.505 4.340 -0.000 0.000 0.226 266 L C 0.358 177.173 176.870 -0.091 0.000 1.137 266 L CA 0.009 54.779 54.840 -0.116 0.000 0.863 266 L CB -0.586 41.283 42.059 -0.318 0.000 0.985 266 L HN 0.369 nan 8.230 nan 0.000 0.451 267 N N 0.221 118.864 118.700 -0.094 0.000 2.621 267 N HA -0.244 4.496 4.740 -0.000 0.000 0.269 267 N C 0.128 175.556 175.510 -0.137 0.000 1.154 267 N CA 0.562 53.544 53.050 -0.113 0.000 0.696 267 N CB -0.820 37.610 38.487 -0.095 0.000 0.878 267 N HN 0.315 nan 8.380 nan 0.000 0.550 268 M N 0.129 119.612 119.600 -0.195 0.000 2.251 268 M HA 0.234 4.714 4.480 -0.000 0.000 0.308 268 M C -0.101 176.030 176.300 -0.282 0.000 0.967 268 M CA -0.062 55.069 55.300 -0.281 0.000 1.103 268 M CB 0.520 32.861 32.600 -0.431 0.000 1.815 268 M HN 0.166 nan 8.290 nan 0.000 0.623 269 L N 1.029 122.130 121.223 -0.202 0.000 2.307 269 L HA 0.395 4.735 4.340 -0.000 0.000 0.282 269 L C 0.471 177.244 176.870 -0.163 0.000 1.051 269 L CA -0.587 54.152 54.840 -0.167 0.000 0.804 269 L CB 0.867 42.874 42.059 -0.087 0.000 1.197 269 L HN 0.030 nan 8.230 nan 0.000 0.431 270 K N 0.687 120.996 120.400 -0.152 0.000 2.402 270 K HA -0.057 4.263 4.320 -0.000 0.000 0.265 270 K C 1.303 177.822 176.600 -0.134 0.000 0.978 270 K CA 0.564 56.772 56.287 -0.132 0.000 0.913 270 K CB 0.737 33.177 32.500 -0.100 0.000 0.954 270 K HN 0.836 nan 8.250 nan 0.000 0.511 271 S N 0.940 116.564 115.700 -0.126 0.000 2.419 271 S HA -0.192 4.278 4.470 -0.000 0.000 0.235 271 S C 0.740 175.264 174.600 -0.127 0.000 1.019 271 S CA 1.646 59.769 58.200 -0.129 0.000 0.982 271 S CB -0.340 62.797 63.200 -0.105 0.000 0.789 271 S HN 0.750 nan 8.310 nan 0.000 0.490 272 N N -0.009 118.615 118.700 -0.128 0.000 2.497 272 N HA 0.250 4.990 4.740 -0.000 0.000 0.284 272 N C -0.320 175.035 175.510 -0.257 0.000 1.459 272 N CA -0.541 52.406 53.050 -0.172 0.000 0.899 272 N CB -0.562 37.847 38.487 -0.131 0.000 1.316 272 N HN 0.391 nan 8.380 nan 0.000 0.500 273 C N 0.945 120.141 119.300 -0.175 0.000 2.679 273 C HA 0.260 4.720 4.460 -0.000 0.000 0.417 273 C C -0.197 174.729 174.990 -0.105 0.000 1.302 273 C CA -0.196 58.761 59.018 -0.103 0.000 1.973 273 C CB -0.908 26.811 27.740 -0.035 0.000 2.715 273 C HN 0.512 nan 8.230 nan 0.000 0.628 274 Y N 3.311 123.695 120.300 0.140 0.000 2.323 274 Y HA 0.544 5.094 4.550 -0.000 0.000 0.331 274 Y C 0.399 176.426 175.900 0.213 0.000 1.092 274 Y CA -0.351 57.873 58.100 0.206 0.000 1.150 274 Y CB 1.356 39.965 38.460 0.249 0.000 1.200 274 Y HN 0.468 nan 8.280 nan 0.000 0.472 275 V N 5.551 125.720 119.914 0.424 0.000 2.376 275 V HA 0.333 4.453 4.120 -0.000 0.000 0.287 275 V C -0.757 175.563 176.094 0.376 0.000 1.015 275 V CA -0.857 61.665 62.300 0.371 0.000 0.834 275 V CB 1.623 33.678 31.823 0.387 0.000 1.001 275 V HN 0.612 nan 8.190 nan 0.000 0.428 276 L N 5.542 126.954 121.223 0.315 0.000 2.298 276 L HA 0.612 4.952 4.340 -0.000 0.000 0.284 276 L C -0.234 176.808 176.870 0.287 0.000 1.013 276 L CA -0.251 54.771 54.840 0.304 0.000 0.824 276 L CB 1.225 43.458 42.059 0.290 0.000 1.221 276 L HN 0.804 nan 8.230 nan 0.000 0.418 277 D N 4.466 125.005 120.400 0.231 0.000 2.590 277 D HA 0.074 4.714 4.640 -0.000 0.000 0.280 277 D C -0.545 175.789 176.300 0.056 0.000 1.197 277 D CA -0.442 53.568 54.000 0.016 0.000 0.967 277 D CB 0.071 40.746 40.800 -0.208 0.000 0.987 277 D HN 0.376 nan 8.370 nan 0.000 0.508 278 Y N 0.568 120.963 120.300 0.158 0.000 2.397 278 Y HA 0.373 4.923 4.550 -0.000 0.000 0.335 278 Y C 0.526 176.509 175.900 0.139 0.000 1.213 278 Y CA -0.508 57.708 58.100 0.194 0.000 1.391 278 Y CB 0.683 39.335 38.460 0.321 0.000 1.293 278 Y HN 0.432 nan 8.280 nan 0.000 0.557 279 Q N 1.735 121.689 119.800 0.257 0.000 2.944 279 Q HA 0.425 4.765 4.340 -0.000 0.000 0.328 279 Q C -1.366 174.773 176.000 0.231 0.000 0.810 279 Q CA -0.759 55.123 55.803 0.132 0.000 0.847 279 Q CB 0.688 29.403 28.738 -0.038 0.000 1.408 279 Q HN 0.717 nan 8.270 nan 0.000 0.484 280 I N -0.965 119.669 120.570 0.107 0.000 3.664 280 I HA 0.178 4.348 4.170 -0.000 0.000 0.251 280 I C 0.723 176.870 176.117 0.050 0.000 1.134 280 I CA -0.132 61.233 61.300 0.108 0.000 1.520 280 I CB 0.501 38.561 38.000 0.099 0.000 1.638 280 I HN 0.577 nan 8.210 nan 0.000 0.431 281 T N 3.673 118.235 114.554 0.014 0.000 2.928 281 T HA 0.264 4.614 4.350 -0.000 0.000 0.305 281 T C -0.274 174.431 174.700 0.009 0.000 1.035 281 T CA -0.006 62.098 62.100 0.006 0.000 1.145 281 T CB 0.447 69.310 68.868 -0.009 0.000 0.963 281 T HN 0.003 nan 8.240 nan 0.000 0.545 282 V N 6.319 126.245 119.914 0.021 0.000 2.394 282 V HA 0.479 4.599 4.120 -0.000 0.000 0.282 282 V C 0.100 176.208 176.094 0.024 0.000 1.031 282 V CA -1.001 61.316 62.300 0.028 0.000 0.881 282 V CB 1.389 33.237 31.823 0.043 0.000 0.982 282 V HN 0.917 nan 8.190 nan 0.000 0.451 283 D N 3.084 123.498 120.400 0.022 0.000 2.497 283 D HA 0.262 4.902 4.640 -0.000 0.000 0.243 283 D C 0.629 176.951 176.300 0.037 0.000 1.039 283 D CA -0.886 53.127 54.000 0.023 0.000 1.052 283 D CB 2.183 42.988 40.800 0.007 0.000 1.344 283 D HN 0.288 nan 8.370 nan 0.000 0.553 284 Q N 0.038 119.863 119.800 0.040 0.000 2.119 284 Q HA -0.077 4.263 4.340 -0.000 0.000 0.201 284 Q C 1.652 177.689 176.000 0.063 0.000 0.972 284 Q CA 1.551 57.386 55.803 0.053 0.000 0.847 284 Q CB -0.483 28.286 28.738 0.052 0.000 0.903 284 Q HN 0.421 nan 8.270 nan 0.000 0.433 285 V N 0.389 120.333 119.914 0.049 0.000 2.469 285 V HA -0.282 3.838 4.120 -0.000 0.000 0.251 285 V C 2.081 178.220 176.094 0.076 0.000 1.064 285 V CA 2.173 64.502 62.300 0.049 0.000 1.066 285 V CB -0.938 30.894 31.823 0.014 0.000 0.667 285 V HN 0.487 nan 8.190 nan 0.000 0.461 286 T N 0.062 114.652 114.554 0.059 0.000 2.896 286 T HA 0.005 4.355 4.350 -0.000 0.000 0.263 286 T C 2.036 176.831 174.700 0.157 0.000 1.050 286 T CA 1.288 63.441 62.100 0.087 0.000 1.140 286 T CB -0.237 68.655 68.868 0.041 0.000 0.877 286 T HN 0.564 nan 8.240 nan 0.000 0.457 287 A N 2.068 124.957 122.820 0.114 0.000 1.929 287 A HA -0.034 4.286 4.320 -0.000 0.000 0.216 287 A C 2.096 179.751 177.584 0.120 0.000 1.176 287 A CA 1.285 53.383 52.037 0.102 0.000 0.628 287 A CB -0.657 18.387 19.000 0.073 0.000 0.816 287 A HN 0.568 nan 8.150 nan 0.000 0.444 288 N N -1.516 117.264 118.700 0.133 0.000 2.270 288 N HA -0.080 4.660 4.740 -0.000 0.000 0.181 288 N C 1.534 177.147 175.510 0.172 0.000 1.016 288 N CA 1.157 54.294 53.050 0.146 0.000 0.870 288 N CB -0.217 38.335 38.487 0.108 0.000 0.979 288 N HN 0.518 nan 8.380 nan 0.000 0.431 289 F N 2.925 122.892 119.950 0.028 0.000 2.031 289 F HA -0.157 4.370 4.527 -0.000 0.000 0.295 289 F C 2.019 177.832 175.800 0.021 0.000 1.133 289 F CA 1.494 59.500 58.000 0.010 0.000 1.188 289 F CB -0.388 38.599 39.000 -0.021 0.000 0.974 289 F HN -0.019 nan 8.300 nan 0.000 0.473 290 N N 0.468 119.218 118.700 0.082 0.000 2.149 290 N HA -0.206 4.534 4.740 -0.000 0.000 0.188 290 N C 2.150 177.592 175.510 -0.113 0.000 1.019 290 N CA 1.649 54.661 53.050 -0.064 0.000 0.857 290 N CB -0.985 37.554 38.487 0.087 0.000 0.997 290 N HN 0.513 nan 8.380 nan 0.000 0.426 291 S N 0.354 116.051 115.700 -0.006 0.000 2.356 291 S HA -0.196 4.274 4.470 -0.000 0.000 0.223 291 S C 2.103 176.800 174.600 0.161 0.000 1.032 291 S CA 0.713 58.912 58.200 -0.002 0.000 1.005 291 S CB -0.813 62.442 63.200 0.093 0.000 0.867 291 S HN 0.461 nan 8.310 nan 0.000 0.449 292 Y N 2.212 122.582 120.300 0.117 0.000 2.133 292 Y HA -0.015 4.535 4.550 -0.000 0.000 0.287 292 Y C 2.373 178.226 175.900 -0.077 0.000 1.134 292 Y CA 1.737 59.913 58.100 0.126 0.000 1.133 292 Y CB -0.693 37.719 38.460 -0.079 0.000 0.987 292 Y HN 0.142 nan 8.280 nan 0.000 0.502 293 V N 0.732 120.377 119.914 -0.449 0.000 2.407 293 V HA -0.259 3.861 4.120 -0.000 0.000 0.248 293 V C 1.734 177.553 176.094 -0.459 0.000 1.055 293 V CA 2.375 64.197 62.300 -0.796 0.000 1.049 293 V CB -0.517 30.534 31.823 -1.286 0.000 0.662 293 V HN 0.445 nan 8.190 nan 0.000 0.455 294 E N -0.184 119.829 120.200 -0.312 0.000 2.474 294 E HA 0.181 4.531 4.350 -0.000 0.000 0.194 294 E C 1.244 177.779 176.600 -0.109 0.000 1.041 294 E CA 0.189 56.502 56.400 -0.144 0.000 0.874 294 E CB 0.184 29.831 29.700 -0.089 0.000 0.914 294 E HN 0.618 nan 8.360 nan 0.000 0.498 295 G N 1.708 110.449 108.800 -0.100 0.000 2.606 295 G HA2 0.324 4.284 3.960 -0.000 0.000 0.252 295 G HA3 0.324 4.284 3.960 -0.000 0.000 0.252 295 G C 0.277 175.207 174.900 0.050 0.000 1.206 295 G CA -0.617 44.456 45.100 -0.045 0.000 0.861 295 G HN 0.206 nan 8.290 nan 0.000 0.561 296 I N -0.823 119.791 120.570 0.075 0.000 2.720 296 I HA 0.332 4.502 4.170 -0.000 0.000 0.287 296 I C -1.689 174.507 176.117 0.132 0.000 1.090 296 I CA -1.835 59.510 61.300 0.076 0.000 1.384 296 I CB 1.416 39.434 38.000 0.030 0.000 1.420 296 I HN 0.212 nan 8.210 nan 0.000 0.575 297 P HA -0.243 nan 4.420 nan 0.000 0.216 297 P C 1.411 178.787 177.300 0.127 0.000 1.154 297 P CA 2.295 65.557 63.100 0.270 0.000 0.865 297 P CB -0.019 31.899 31.700 0.363 0.000 0.789 298 A N -1.429 121.382 122.820 -0.014 0.000 1.933 298 A HA -0.186 4.134 4.320 -0.000 0.000 0.218 298 A C 2.093 179.526 177.584 -0.252 0.000 1.175 298 A CA 1.345 53.260 52.037 -0.204 0.000 0.628 298 A CB -1.727 17.143 19.000 -0.217 0.000 0.814 298 A HN 0.206 nan 8.150 nan 0.000 0.444 299 F N 0.699 120.539 119.950 -0.184 0.000 2.163 299 F HA -0.067 4.460 4.527 -0.000 0.000 0.297 299 F C 2.280 178.083 175.800 0.005 0.000 1.094 299 F CA 1.541 59.471 58.000 -0.118 0.000 1.290 299 F CB -0.232 38.721 39.000 -0.079 0.000 1.017 299 F HN 0.106 nan 8.300 nan 0.000 0.483 300 R N 0.079 120.516 120.500 -0.104 0.000 2.070 300 R HA -0.151 4.189 4.340 -0.000 0.000 0.233 300 R C 2.350 178.666 176.300 0.027 0.000 1.137 300 R CA 1.601 57.668 56.100 -0.055 0.000 0.945 300 R CB -0.644 29.683 30.300 0.045 0.000 0.845 300 R HN 0.198 nan 8.270 nan 0.000 0.430 301 R N 0.382 120.864 120.500 -0.030 0.000 2.133 301 R HA -0.241 4.099 4.340 -0.000 0.000 0.245 301 R C 1.988 178.234 176.300 -0.089 0.000 1.137 301 R CA 2.142 58.052 56.100 -0.317 0.000 0.947 301 R CB -0.348 29.530 30.300 -0.703 0.000 0.865 301 R HN 0.360 nan 8.270 nan 0.000 0.437 302 H N -0.587 118.331 119.070 -0.253 0.000 2.395 302 H HA -0.027 4.529 4.556 -0.000 0.000 0.299 302 H C 1.835 177.051 175.328 -0.187 0.000 1.070 302 H CA 1.454 57.388 56.048 -0.191 0.000 1.356 302 H CB -0.394 29.275 29.762 -0.154 0.000 1.401 302 H HN 0.433 nan 8.280 nan 0.000 0.524 303 E N 1.345 121.425 120.200 -0.200 0.000 2.021 303 E HA -0.166 4.184 4.350 -0.000 0.000 0.200 303 E C 2.058 178.632 176.600 -0.042 0.000 1.015 303 E CA 1.733 57.994 56.400 -0.232 0.000 0.824 303 E CB -0.690 28.746 29.700 -0.439 0.000 0.762 303 E HN 0.467 nan 8.360 nan 0.000 0.454 304 I N 1.025 121.600 120.570 0.008 0.000 2.087 304 I HA -0.369 3.801 4.170 -0.000 0.000 0.240 304 I C 2.604 178.799 176.117 0.130 0.000 1.054 304 I CA 1.603 62.939 61.300 0.060 0.000 1.311 304 I CB -0.804 37.267 38.000 0.118 0.000 1.024 304 I HN 0.330 nan 8.210 nan 0.000 0.402 305 A N 1.138 123.990 122.820 0.054 0.000 1.927 305 A HA -0.276 4.044 4.320 -0.000 0.000 0.220 305 A C 2.087 179.692 177.584 0.036 0.000 1.185 305 A CA 2.427 54.473 52.037 0.015 0.000 0.639 305 A CB -0.882 18.055 19.000 -0.104 0.000 0.820 305 A HN 0.536 nan 8.150 nan 0.000 0.451 306 N N -0.918 117.810 118.700 0.046 0.000 2.051 306 N HA -0.159 4.581 4.740 -0.000 0.000 0.192 306 N C 1.592 177.161 175.510 0.098 0.000 1.049 306 N CA 1.615 54.696 53.050 0.052 0.000 0.845 306 N CB -0.890 37.628 38.487 0.052 0.000 1.031 306 N HN 0.556 nan 8.380 nan 0.000 0.425 307 F N 1.966 121.924 119.950 0.012 0.000 2.106 307 F HA -0.266 4.261 4.527 -0.000 0.000 0.299 307 F C 1.943 177.813 175.800 0.118 0.000 1.082 307 F CA 1.224 59.253 58.000 0.048 0.000 1.244 307 F CB -0.307 38.702 39.000 0.014 0.000 0.997 307 F HN -0.076 nan 8.300 nan 0.000 0.486 308 L N 1.150 122.421 121.223 0.080 0.000 2.017 308 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 308 L C 2.870 179.682 176.870 -0.097 0.000 1.073 308 L CA 2.827 57.689 54.840 0.036 0.000 0.745 308 L CB -1.777 40.367 42.059 0.143 0.000 0.894 308 L HN 0.308 nan 8.230 nan 0.000 0.432 309 K N -0.562 119.796 120.400 -0.070 0.000 2.116 309 K HA -0.092 4.228 4.320 -0.000 0.000 0.203 309 K C 2.218 178.751 176.600 -0.112 0.000 1.052 309 K CA 1.248 57.481 56.287 -0.089 0.000 0.952 309 K CB -0.626 31.840 32.500 -0.058 0.000 0.729 309 K HN 0.222 nan 8.250 nan 0.000 0.446 310 K N -0.047 120.293 120.400 -0.099 0.000 2.147 310 K HA -0.079 4.241 4.320 -0.000 0.000 0.205 310 K C 1.788 178.303 176.600 -0.140 0.000 1.049 310 K CA 1.561 57.794 56.287 -0.089 0.000 0.936 310 K CB 0.068 32.547 32.500 -0.036 0.000 0.722 310 K HN 0.376 nan 8.250 nan 0.000 0.446 311 R N -0.496 119.852 120.500 -0.253 0.000 2.435 311 R HA 0.116 4.456 4.340 -0.000 0.000 0.221 311 R C 0.157 176.228 176.300 -0.382 0.000 0.885 311 R CA -0.127 55.831 56.100 -0.238 0.000 1.018 311 R CB 0.566 30.701 30.300 -0.275 0.000 1.259 311 R HN -0.131 nan 8.270 nan 0.000 0.597 312 K N 2.665 122.705 120.400 -0.600 0.000 2.278 312 K HA 0.055 4.375 4.320 -0.000 0.000 0.289 312 K C -0.834 175.462 176.600 -0.506 0.000 1.080 312 K CA 0.153 55.864 56.287 -0.959 0.000 0.934 312 K CB 0.437 32.471 32.500 -0.777 0.000 1.093 312 K HN -0.005 nan 8.250 nan 0.000 0.459 313 T N 1.870 116.159 114.554 -0.442 0.000 2.912 313 T HA 0.328 4.678 4.350 -0.000 0.000 0.288 313 T C -1.951 172.624 174.700 -0.208 0.000 1.030 313 T CA -2.216 59.737 62.100 -0.245 0.000 1.020 313 T CB 1.577 70.346 68.868 -0.165 0.000 1.056 313 T HN 0.225 nan 8.240 nan 0.000 0.480 314 P HA -0.153 nan 4.420 nan 0.000 0.218 314 P C 1.830 179.079 177.300 -0.084 0.000 1.154 314 P CA 2.222 65.259 63.100 -0.104 0.000 0.872 314 P CB -0.181 31.475 31.700 -0.073 0.000 0.790 315 K N -1.042 119.315 120.400 -0.071 0.000 2.097 315 K HA -0.125 4.195 4.320 -0.000 0.000 0.205 315 K C 1.904 178.485 176.600 -0.032 0.000 1.050 315 K CA 1.996 58.259 56.287 -0.041 0.000 0.938 315 K CB -2.192 30.291 32.500 -0.028 0.000 0.718 315 K HN 0.418 nan 8.250 nan 0.000 0.442 316 N N 0.303 118.961 118.700 -0.069 0.000 2.336 316 N HA 0.444 5.184 4.740 -0.000 0.000 0.189 316 N C 2.202 177.657 175.510 -0.092 0.000 1.113 316 N CA 1.053 54.082 53.050 -0.034 0.000 0.858 316 N CB -0.155 38.313 38.487 -0.033 0.000 0.970 316 N HN 0.676 nan 8.380 nan 0.000 0.471 317 A N 0.981 123.700 122.820 -0.169 0.000 1.940 317 A HA -0.176 4.144 4.320 -0.000 0.000 0.219 317 A C 1.780 179.374 177.584 0.017 0.000 1.176 317 A CA 1.810 53.746 52.037 -0.168 0.000 0.631 317 A CB -0.353 18.563 19.000 -0.139 0.000 0.814 317 A HN 0.481 nan 8.150 nan 0.000 0.446 318 D N 0.366 120.795 120.400 0.049 0.000 2.182 318 D HA -0.078 4.562 4.640 -0.000 0.000 0.201 318 D C 0.562 176.943 176.300 0.136 0.000 0.986 318 D CA 0.503 54.549 54.000 0.078 0.000 0.847 318 D CB -0.326 40.510 40.800 0.060 0.000 0.942 318 D HN 0.620 nan 8.370 nan 0.000 0.467 319 E N 0.350 120.680 120.200 0.218 0.000 2.565 319 E HA -0.129 4.221 4.350 -0.000 0.000 0.268 319 E C 1.035 177.751 176.600 0.194 0.000 1.000 319 E CA -0.356 56.189 56.400 0.241 0.000 0.964 319 E CB 0.805 30.710 29.700 0.342 0.000 0.955 319 E HN 0.006 nan 8.360 nan 0.000 0.459 320 L N 3.609 124.910 121.223 0.131 0.000 2.265 320 L HA -0.135 4.205 4.340 -0.000 0.000 0.215 320 L C 1.922 178.847 176.870 0.090 0.000 1.117 320 L CA 1.381 56.311 54.840 0.150 0.000 0.782 320 L CB -0.223 41.935 42.059 0.165 0.000 0.914 320 L HN 0.590 nan 8.230 nan 0.000 0.441 321 I N -5.989 114.539 120.570 -0.070 0.000 3.564 321 I HA 0.006 4.176 4.170 -0.000 0.000 0.294 321 I C 0.659 176.542 176.117 -0.390 0.000 1.289 321 I CA 0.743 61.886 61.300 -0.263 0.000 1.325 321 I CB -0.340 37.455 38.000 -0.342 0.000 1.039 321 I HN -0.038 nan 8.210 nan 0.000 0.474 322 F N 0.598 120.625 119.950 0.128 0.000 2.724 322 F HA 0.418 4.945 4.527 -0.000 0.000 0.310 322 F C 1.732 177.522 175.800 -0.018 0.000 1.107 322 F CA -0.314 57.740 58.000 0.090 0.000 1.218 322 F CB 0.126 39.154 39.000 0.046 0.000 1.042 322 F HN -0.129 nan 8.300 nan 0.000 0.540 323 K N -0.856 119.537 120.400 -0.011 0.000 2.380 323 K HA 0.206 4.526 4.320 -0.000 0.000 0.200 323 K C -0.570 175.698 176.600 -0.554 0.000 1.201 323 K CA 0.481 56.578 56.287 -0.317 0.000 0.916 323 K CB 0.632 32.849 32.500 -0.472 0.000 1.187 323 K HN 0.018 nan 8.250 nan 0.000 0.498 324 Y N 1.192 121.511 120.300 0.032 0.000 2.919 324 Y HA 0.112 4.662 4.550 -0.000 0.000 0.341 324 Y C 0.701 176.581 175.900 -0.032 0.000 1.045 324 Y CA -0.964 57.136 58.100 -0.001 0.000 1.218 324 Y CB 0.896 39.340 38.460 -0.026 0.000 1.137 324 Y HN -0.167 nan 8.280 nan 0.000 0.577 325 V N -0.610 119.347 119.914 0.072 0.000 3.406 325 V HA 0.641 4.761 4.120 -0.000 0.000 0.263 325 V C 0.941 177.026 176.094 -0.014 0.000 1.172 325 V CA 0.706 63.017 62.300 0.018 0.000 1.140 325 V CB -0.517 31.362 31.823 0.094 0.000 0.784 325 V HN 0.848 nan 8.190 nan 0.000 0.467 326 G N 0.546 109.380 108.800 0.057 0.000 2.592 326 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.684 326 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.684 326 G C -0.663 174.340 174.900 0.171 0.000 1.291 326 G CA -0.489 44.674 45.100 0.104 0.000 0.891 326 G HN 0.608 nan 8.290 nan 0.000 0.544 327 R N 0.767 121.397 120.500 0.217 0.000 2.468 327 R HA 0.271 4.611 4.340 -0.000 0.000 0.302 327 R C 1.399 177.757 176.300 0.098 0.000 1.041 327 R CA -0.547 55.620 56.100 0.112 0.000 0.899 327 R CB 0.858 31.195 30.300 0.062 0.000 1.167 327 R HN 0.802 nan 8.270 nan 0.000 0.483 328 W N 4.462 125.806 121.300 0.074 0.000 2.363 328 W HA -0.222 4.438 4.660 0.000 0.000 0.296 328 W C 0.694 177.173 176.519 -0.066 0.000 1.212 328 W CA 1.699 59.052 57.345 0.014 0.000 1.260 328 W CB -0.533 28.939 29.460 0.020 0.000 1.131 328 W HN 0.564 nan 8.180 nan 0.000 0.530 329 N N 1.134 119.262 118.700 -0.954 0.000 2.520 329 N HA -0.077 4.663 4.740 -0.000 0.000 0.185 329 N C 0.670 175.811 175.510 -0.615 0.000 1.068 329 N CA 0.736 53.144 53.050 -1.070 0.000 0.911 329 N CB -0.539 37.002 38.487 -1.576 0.000 0.961 329 N HN 0.088 nan 8.380 nan 0.000 0.446 330 I N 1.110 121.477 120.570 -0.338 0.000 2.496 330 I HA 0.032 4.202 4.170 -0.000 0.000 0.285 330 I C -0.304 175.677 176.117 -0.226 0.000 1.080 330 I CA -0.696 60.488 61.300 -0.194 0.000 1.404 330 I CB 0.518 38.453 38.000 -0.109 0.000 1.403 330 I HN 0.261 nan 8.210 nan 0.000 0.539 331 C N 6.801 125.951 119.300 -0.251 0.000 2.281 331 C HA 0.474 4.934 4.460 -0.000 0.000 0.323 331 C C -0.042 174.796 174.990 -0.253 0.000 1.270 331 C CA -0.836 58.081 59.018 -0.169 0.000 1.559 331 C CB -0.546 27.138 27.740 -0.094 0.000 2.239 331 C HN 0.507 nan 8.230 nan 0.000 0.488 332 Y N 1.096 121.363 120.300 -0.055 0.000 2.458 332 Y HA 0.556 5.106 4.550 0.000 0.000 0.322 332 Y C 0.504 176.425 175.900 0.035 0.000 1.259 332 Y CA -0.356 57.736 58.100 -0.013 0.000 1.302 332 Y CB 0.739 39.165 38.460 -0.056 0.000 1.314 332 Y HN 0.588 nan 8.280 nan 0.000 0.509 333 Q N 1.564 121.530 119.800 0.277 0.000 2.271 333 Q HA 0.266 4.606 4.340 -0.000 0.000 0.268 333 Q C -1.560 174.580 176.000 0.234 0.000 1.021 333 Q CA -1.168 54.755 55.803 0.201 0.000 0.802 333 Q CB 1.406 30.214 28.738 0.117 0.000 1.282 333 Q HN 0.651 nan 8.270 nan 0.000 0.431 334 K N 2.861 123.371 120.400 0.184 0.000 2.412 334 K HA 0.187 4.507 4.320 -0.000 0.000 0.281 334 K C -0.154 176.426 176.600 -0.033 0.000 1.027 334 K CA -0.095 56.180 56.287 -0.020 0.000 0.989 334 K CB 0.993 33.496 32.500 0.006 0.000 0.935 334 K HN 0.419 nan 8.250 nan 0.000 0.475 335 K N 2.311 122.637 120.400 -0.124 0.000 2.474 335 K HA 0.172 4.492 4.320 -0.000 0.000 0.204 335 K C -0.638 175.880 176.600 -0.138 0.000 1.220 335 K CA 0.021 56.260 56.287 -0.080 0.000 0.966 335 K CB 0.454 32.881 32.500 -0.120 0.000 1.049 335 K HN 0.629 nan 8.250 nan 0.000 0.554 336 F N 0.719 120.474 119.950 -0.326 0.000 2.688 336 F HA 0.352 4.879 4.527 0.000 0.000 0.308 336 F C -1.713 174.031 175.800 -0.093 0.000 1.117 336 F CA -0.772 57.084 58.000 -0.239 0.000 0.976 336 F CB 1.748 40.520 39.000 -0.379 0.000 1.291 336 F HN -0.036 nan 8.300 nan 0.000 0.439 337 H N 4.714 123.526 119.070 -0.430 0.000 3.267 337 H HA 0.205 4.761 4.556 -0.000 0.000 0.319 337 H C -2.048 173.043 175.328 -0.395 0.000 1.191 337 H CA -0.259 55.652 56.048 -0.230 0.000 1.562 337 H CB 1.643 31.349 29.762 -0.095 0.000 2.076 337 H HN 0.829 nan 8.280 nan 0.000 0.429 338 Q N 3.641 123.009 119.800 -0.721 0.000 2.695 338 Q HA 0.356 4.696 4.340 -0.000 0.000 0.246 338 Q C -0.133 175.616 176.000 -0.419 0.000 0.961 338 Q CA -0.262 55.254 55.803 -0.479 0.000 0.708 338 Q CB 0.841 29.374 28.738 -0.342 0.000 1.282 338 Q HN 0.975 nan 8.270 nan 0.000 0.482 339 G N 3.854 112.393 108.800 -0.434 0.000 2.381 339 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.206 339 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.206 339 G C 0.186 174.986 174.900 -0.165 0.000 0.274 339 G CA 0.855 45.830 45.100 -0.208 0.000 1.035 339 G HN 1.137 nan 8.290 nan 0.000 0.449 340 N N -1.581 117.086 118.700 -0.055 0.000 2.815 340 N HA -0.242 4.498 4.740 -0.000 0.000 0.247 340 N C 0.273 175.823 175.510 0.066 0.000 1.030 340 N CA 1.537 54.637 53.050 0.084 0.000 0.881 340 N CB -0.953 37.586 38.487 0.086 0.000 1.134 340 N HN 0.869 nan 8.380 nan 0.000 0.582 341 I N 0.269 120.822 120.570 -0.029 0.000 2.447 341 I HA 0.474 4.644 4.170 -0.000 0.000 0.287 341 I C -0.233 175.982 176.117 0.163 0.000 1.023 341 I CA -0.763 60.603 61.300 0.110 0.000 1.083 341 I CB 1.817 39.889 38.000 0.120 0.000 1.245 341 I HN 0.144 nan 8.210 nan 0.000 0.434 342 S N 6.227 122.098 115.700 0.285 0.000 2.556 342 S HA 0.801 5.271 4.470 -0.000 0.000 0.271 342 S C -1.031 173.722 174.600 0.256 0.000 1.135 342 S CA -0.780 57.625 58.200 0.341 0.000 0.858 342 S CB 2.163 65.639 63.200 0.459 0.000 1.114 342 S HN 0.462 nan 8.310 nan 0.000 0.468 343 I N 2.000 122.625 120.570 0.092 0.000 2.465 343 I HA 0.504 4.674 4.170 -0.000 0.000 0.291 343 I C -1.001 175.035 176.117 -0.136 0.000 1.014 343 I CA -0.505 60.814 61.300 0.031 0.000 1.093 343 I CB 1.878 39.777 38.000 -0.169 0.000 1.267 343 I HN 0.733 nan 8.210 nan 0.000 0.431 344 H N 3.715 122.931 119.070 0.243 0.000 2.690 344 H HA 0.515 5.071 4.556 -0.000 0.000 0.368 344 H C -1.032 174.466 175.328 0.282 0.000 1.150 344 H CA -0.664 55.527 56.048 0.238 0.000 1.174 344 H CB 1.943 31.819 29.762 0.190 0.000 1.684 344 H HN 0.468 nan 8.280 nan 0.000 0.538 345 Q N 2.561 122.541 119.800 0.301 0.000 2.353 345 Q HA 0.404 4.744 4.340 -0.000 0.000 0.268 345 Q C -0.930 175.090 176.000 0.033 0.000 1.045 345 Q CA -0.895 54.940 55.803 0.053 0.000 0.811 345 Q CB 1.436 30.068 28.738 -0.176 0.000 1.305 345 Q HN 0.665 nan 8.270 nan 0.000 0.447 346 I N 3.774 124.284 120.570 -0.100 0.000 2.574 346 I HA -0.057 4.113 4.170 -0.000 0.000 0.291 346 I C 1.230 177.241 176.117 -0.176 0.000 1.131 346 I CA 0.176 61.318 61.300 -0.264 0.000 1.352 346 I CB 0.258 38.066 38.000 -0.320 0.000 1.431 346 I HN 0.701 nan 8.210 nan 0.000 0.543 347 S N 3.750 119.371 115.700 -0.131 0.000 2.478 347 S HA 0.253 4.723 4.470 -0.000 0.000 0.222 347 S C 0.821 175.379 174.600 -0.071 0.000 1.008 347 S CA 0.226 58.384 58.200 -0.071 0.000 0.928 347 S CB 0.403 63.591 63.200 -0.021 0.000 0.781 347 S HN 0.741 nan 8.310 nan 0.000 0.518 348 G N -0.728 108.012 108.800 -0.100 0.000 2.608 348 G HA2 0.536 4.496 3.960 -0.000 0.000 0.291 348 G HA3 0.536 4.496 3.960 -0.000 0.000 0.291 348 G C -2.352 172.531 174.900 -0.027 0.000 1.425 348 G CA -0.855 44.211 45.100 -0.057 0.000 0.787 348 G HN 0.223 nan 8.290 nan 0.000 0.484 349 Y N 0.737 120.945 120.300 -0.154 0.000 2.301 349 Y HA 0.515 5.065 4.550 0.000 0.000 0.325 349 Y C -0.625 175.181 175.900 -0.157 0.000 1.103 349 Y CA -0.838 57.157 58.100 -0.176 0.000 1.182 349 Y CB 1.065 39.427 38.460 -0.163 0.000 1.139 349 Y HN 0.487 nan 8.280 nan 0.000 0.443 350 L N 6.618 127.551 121.223 -0.484 0.000 2.319 350 L HA 0.454 4.794 4.340 -0.000 0.000 0.280 350 L C -0.835 175.745 176.870 -0.483 0.000 1.099 350 L CA 0.028 54.644 54.840 -0.375 0.000 0.828 350 L CB 0.431 42.304 42.059 -0.308 0.000 1.150 350 L HN 0.675 nan 8.230 nan 0.000 0.442 351 D N 0.000 120.265 120.400 -0.225 0.000 6.856 351 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 351 D CA 0.000 53.917 54.000 -0.138 0.000 0.868 351 D CB 0.000 40.781 40.800 -0.032 0.000 0.688 351 D HN 0.000 nan 8.370 nan 0.000 0.683