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 1uvr_1_A DATA FIRST_RESID 71 DATA SEQUENCE PPQPRKKRPE DFKFGKILGE GSFSTVVLAR ELATSREYAI KILEKRHIIK DATA SEQUENCE ENKVPYVTRE RDVMSRLDHP FFVKLYFTFQ DDEKLYFGLS YAKNGELLKY DATA SEQUENCE IRKIGSFDET CTRFYTAEIV SALEYLHGKG IIHRDLKPEN ILLNEDMHIQ DATA SEQUENCE ITDFGTAKVL SPXXXXARAN XFVGTAQYVS PELLTEKSAC KSSDLWALGC DATA SEQUENCE IIYQLVAGLP PFRAGNEYLI FQKIIKLEYD FPEKFFPKAR DLVEKLLVLD DATA SEQUENCE ATKRLGCEEM EGYGPLKAHP FFESVTWENL HQQTPPKLT 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 71 P HA 0.000 nan 4.420 nan 0.000 0.216 71 P C 0.000 177.307 177.300 0.011 0.000 1.155 71 P CA 0.000 63.105 63.100 0.009 0.000 0.800 71 P CB 0.000 31.706 31.700 0.011 0.000 0.726 72 P HA 0.299 nan 4.420 nan 0.000 0.268 72 P C -0.630 176.679 177.300 0.015 0.000 1.208 72 P CA -0.221 62.885 63.100 0.010 0.000 0.777 72 P CB 0.597 32.301 31.700 0.007 0.000 0.875 73 Q N 1.072 120.882 119.800 0.017 0.000 2.359 73 Q HA 0.499 4.839 4.340 -0.000 0.000 0.275 73 Q C -2.107 173.903 176.000 0.017 0.000 1.082 73 Q CA -1.757 54.060 55.803 0.024 0.000 0.849 73 Q CB 0.373 29.131 28.738 0.032 0.000 1.377 73 Q HN 0.375 nan 8.270 nan 0.000 0.452 74 P HA 0.045 nan 4.420 nan 0.000 0.271 74 P C -1.026 176.265 177.300 -0.015 0.000 1.244 74 P CA -0.417 62.684 63.100 0.001 0.000 0.793 74 P CB 0.534 32.240 31.700 0.010 0.000 0.984 75 R N 0.705 121.179 120.500 -0.043 0.000 2.698 75 R HA 0.084 4.424 4.340 -0.000 0.000 0.266 75 R C 0.200 176.458 176.300 -0.069 0.000 1.026 75 R CA -0.255 55.809 56.100 -0.059 0.000 1.102 75 R CB -0.464 29.783 30.300 -0.088 0.000 0.978 75 R HN 0.306 nan 8.270 nan 0.000 0.436 76 K N 2.574 122.942 120.400 -0.053 0.000 2.383 76 K HA 0.033 4.353 4.320 -0.000 0.000 0.286 76 K C -0.221 176.290 176.600 -0.148 0.000 1.051 76 K CA 0.327 56.591 56.287 -0.038 0.000 0.974 76 K CB 0.377 32.881 32.500 0.007 0.000 0.968 76 K HN 0.331 nan 8.250 nan 0.000 0.475 77 K N 3.769 124.035 120.400 -0.223 0.000 2.219 77 K HA 0.224 4.544 4.320 -0.000 0.000 0.258 77 K C 0.009 176.058 176.600 -0.918 0.000 1.008 77 K CA -0.248 55.731 56.287 -0.513 0.000 0.928 77 K CB 0.636 32.782 32.500 -0.590 0.000 0.983 77 K HN 0.691 nan 8.250 nan 0.000 0.484 78 R N 0.327 120.243 120.500 -0.972 0.000 2.740 78 R HA 0.284 4.624 4.340 -0.000 0.000 0.273 78 R C -2.692 173.209 176.300 -0.665 0.000 0.998 78 R CA -2.036 53.489 56.100 -0.957 0.000 0.900 78 R CB 0.849 30.907 30.300 -0.404 0.000 1.223 78 R HN 0.164 nan 8.270 nan 0.000 0.466 79 P HA -0.253 nan 4.420 nan 0.000 0.220 79 P C 0.241 177.685 177.300 0.239 0.000 1.155 79 P CA 1.602 64.794 63.100 0.154 0.000 0.880 79 P CB 0.159 31.913 31.700 0.091 0.000 0.790 80 E N -0.996 119.224 120.200 0.034 0.000 2.401 80 E HA -0.139 4.211 4.350 -0.000 0.000 0.199 80 E C 1.241 177.782 176.600 -0.099 0.000 1.023 80 E CA 0.844 57.250 56.400 0.010 0.000 0.859 80 E CB -0.906 28.773 29.700 -0.035 0.000 0.780 80 E HN 0.379 nan 8.360 nan 0.000 0.523 81 D N -0.636 119.606 120.400 -0.264 0.000 2.363 81 D HA -0.003 4.637 4.640 -0.000 0.000 0.226 81 D C -0.245 175.587 176.300 -0.779 0.000 1.020 81 D CA 0.555 54.223 54.000 -0.553 0.000 0.892 81 D CB 0.114 40.426 40.800 -0.813 0.000 0.900 81 D HN 0.118 nan 8.370 nan 0.000 0.531 82 F N 0.043 119.894 119.950 -0.166 0.000 2.611 82 F HA 0.352 4.879 4.527 -0.000 0.000 0.324 82 F C 0.503 176.174 175.800 -0.214 0.000 1.061 82 F CA -1.184 56.649 58.000 -0.278 0.000 0.954 82 F CB 1.793 40.407 39.000 -0.644 0.000 1.301 82 F HN -0.519 nan 8.300 nan 0.000 0.482 83 K N 2.097 122.494 120.400 -0.005 0.000 2.507 83 K HA 0.452 4.772 4.320 -0.000 0.000 0.253 83 K C -1.674 174.917 176.600 -0.014 0.000 0.969 83 K CA -0.334 55.981 56.287 0.046 0.000 0.908 83 K CB 0.472 32.998 32.500 0.043 0.000 1.127 83 K HN 0.429 nan 8.250 nan 0.000 0.437 84 F N 1.670 121.710 119.950 0.151 0.000 2.429 84 F HA 0.349 4.876 4.527 -0.000 0.000 0.348 84 F C 1.363 177.208 175.800 0.075 0.000 1.109 84 F CA 0.457 58.525 58.000 0.114 0.000 1.232 84 F CB 1.432 40.499 39.000 0.112 0.000 1.157 84 F HN 0.656 nan 8.300 nan 0.000 0.564 85 G N 1.587 110.510 108.800 0.205 0.000 3.247 85 G HA2 0.354 4.314 3.960 -0.000 0.000 0.163 85 G HA3 0.354 4.314 3.960 -0.000 0.000 0.163 85 G C -0.895 174.068 174.900 0.106 0.000 1.206 85 G CA -0.937 44.236 45.100 0.121 0.000 0.918 85 G HN 0.597 nan 8.290 nan 0.000 0.625 86 K N -0.233 120.204 120.400 0.061 0.000 2.319 86 K HA 0.314 4.634 4.320 -0.000 0.000 0.265 86 K C -0.339 176.290 176.600 0.048 0.000 1.000 86 K CA -0.148 56.169 56.287 0.050 0.000 0.943 86 K CB 1.070 33.593 32.500 0.039 0.000 0.950 86 K HN 0.233 nan 8.250 nan 0.000 0.485 87 I N 3.642 124.238 120.570 0.045 0.000 2.441 87 I HA -0.046 4.124 4.170 -0.000 0.000 0.287 87 I C 1.151 177.291 176.117 0.039 0.000 1.049 87 I CA -0.331 60.993 61.300 0.040 0.000 1.381 87 I CB 0.715 38.732 38.000 0.028 0.000 1.409 87 I HN 0.658 nan 8.210 nan 0.000 0.523 88 L N 5.443 126.692 121.223 0.043 0.000 2.168 88 L HA 0.280 4.620 4.340 -0.000 0.000 0.203 88 L C 1.008 177.916 176.870 0.062 0.000 1.078 88 L CA 0.281 55.158 54.840 0.061 0.000 0.780 88 L CB -0.124 41.983 42.059 0.080 0.000 0.939 88 L HN 0.753 nan 8.230 nan 0.000 0.451 89 G N -0.397 108.434 108.800 0.052 0.000 2.732 89 G HA2 0.466 4.426 3.960 -0.000 0.000 0.296 89 G HA3 0.466 4.426 3.960 -0.000 0.000 0.296 89 G C -1.642 173.275 174.900 0.028 0.000 1.448 89 G CA -0.487 44.639 45.100 0.044 0.000 0.911 89 G HN -0.057 nan 8.290 nan 0.000 0.528 90 E N -0.101 120.110 120.200 0.018 0.000 2.158 90 E HA 0.585 4.935 4.350 -0.000 0.000 0.271 90 E C 0.325 176.924 176.600 -0.002 0.000 0.911 90 E CA -0.686 55.715 56.400 0.001 0.000 0.767 90 E CB 2.367 32.062 29.700 -0.009 0.000 1.120 90 E HN 0.625 nan 8.360 nan 0.000 0.405 91 G N 0.566 109.361 108.800 -0.009 0.000 2.705 91 G HA2 0.222 4.181 3.960 -0.000 0.000 0.299 91 G HA3 0.222 4.181 3.960 -0.000 0.000 0.299 91 G C 0.559 175.412 174.900 -0.078 0.000 1.315 91 G CA -0.523 44.571 45.100 -0.010 0.000 1.045 91 G HN 0.460 nan 8.290 nan 0.000 0.517 92 S N -0.694 114.916 115.700 -0.149 0.000 2.371 92 S HA -0.031 4.439 4.470 -0.000 0.000 0.224 92 S C 1.052 175.234 174.600 -0.697 0.000 1.029 92 S CA 1.194 59.098 58.200 -0.495 0.000 0.978 92 S CB -0.225 62.516 63.200 -0.765 0.000 0.833 92 S HN 0.430 nan 8.310 nan 0.000 0.466 93 F N 1.905 121.813 119.950 -0.069 0.000 2.698 93 F HA 0.469 4.996 4.527 -0.000 0.000 0.304 93 F C 0.711 176.440 175.800 -0.119 0.000 1.108 93 F CA -0.518 57.377 58.000 -0.175 0.000 1.263 93 F CB 0.055 38.867 39.000 -0.315 0.000 1.013 93 F HN 0.122 nan 8.300 nan 0.000 0.532 94 S N -1.737 113.984 115.700 0.034 0.000 2.643 94 S HA 0.750 5.220 4.470 -0.000 0.000 0.266 94 S C -0.829 173.750 174.600 -0.034 0.000 1.130 94 S CA -0.799 57.385 58.200 -0.027 0.000 0.817 94 S CB 2.236 65.407 63.200 -0.049 0.000 1.107 94 S HN -0.123 nan 8.310 nan 0.000 0.471 95 T N 0.959 115.478 114.554 -0.059 0.000 3.032 95 T HA 0.577 4.927 4.350 -0.000 0.000 0.312 95 T C -1.156 173.530 174.700 -0.023 0.000 1.078 95 T CA -0.608 61.471 62.100 -0.035 0.000 1.028 95 T CB 1.591 70.433 68.868 -0.044 0.000 1.091 95 T HN 0.751 nan 8.240 nan 0.000 0.457 96 V N 3.383 123.306 119.914 0.015 0.000 2.370 96 V HA 0.518 4.638 4.120 -0.000 0.000 0.279 96 V C -0.168 175.957 176.094 0.052 0.000 1.029 96 V CA -0.598 61.727 62.300 0.042 0.000 0.870 96 V CB 1.328 33.193 31.823 0.070 0.000 0.984 96 V HN 0.733 nan 8.190 nan 0.000 0.451 97 V N 6.041 126.002 119.914 0.078 0.000 2.495 97 V HA 0.403 4.523 4.120 -0.000 0.000 0.298 97 V C -0.194 175.954 176.094 0.091 0.000 1.031 97 V CA -0.766 61.600 62.300 0.111 0.000 0.871 97 V CB 1.804 33.752 31.823 0.208 0.000 0.988 97 V HN 0.707 nan 8.190 nan 0.000 0.432 98 L N 5.029 126.254 121.223 0.003 0.000 2.410 98 L HA 0.700 5.039 4.340 -0.000 0.000 0.273 98 L C 0.265 177.116 176.870 -0.032 0.000 1.152 98 L CA 0.654 55.414 54.840 -0.133 0.000 0.855 98 L CB 0.440 42.337 42.059 -0.270 0.000 1.129 98 L HN 0.858 nan 8.230 nan 0.000 0.463 99 A N 5.953 128.733 122.820 -0.066 0.000 2.454 99 A HA 0.800 5.120 4.320 -0.000 0.000 0.302 99 A C -0.904 176.694 177.584 0.024 0.000 1.079 99 A CA -0.846 51.116 52.037 -0.125 0.000 0.731 99 A CB 1.214 19.909 19.000 -0.508 0.000 1.299 99 A HN 0.747 nan 8.150 nan 0.000 0.413 100 R N 1.142 121.690 120.500 0.080 0.000 2.437 100 R HA 0.393 4.733 4.340 -0.000 0.000 0.310 100 R C -0.645 175.813 176.300 0.264 0.000 0.955 100 R CA -0.316 55.876 56.100 0.153 0.000 0.851 100 R CB 1.176 31.512 30.300 0.061 0.000 1.161 100 R HN 0.879 nan 8.270 nan 0.000 0.446 101 E N 4.638 125.025 120.200 0.312 0.000 2.290 101 E HA 0.012 4.362 4.350 -0.000 0.000 0.277 101 E C 0.589 177.129 176.600 -0.101 0.000 1.035 101 E CA -0.206 56.203 56.400 0.015 0.000 0.873 101 E CB 0.859 30.639 29.700 0.132 0.000 1.029 101 E HN 0.686 nan 8.360 nan 0.000 0.419 102 L N 4.124 125.214 121.223 -0.222 0.000 1.989 102 L HA -0.233 4.107 4.340 -0.000 0.000 0.211 102 L C 2.371 179.171 176.870 -0.117 0.000 1.071 102 L CA 1.626 56.378 54.840 -0.146 0.000 0.749 102 L CB -0.575 41.384 42.059 -0.166 0.000 0.890 102 L HN 0.726 nan 8.230 nan 0.000 0.431 103 A N -0.289 122.440 122.820 -0.151 0.000 1.933 103 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 103 A C 2.366 179.911 177.584 -0.065 0.000 1.175 103 A CA 2.294 54.267 52.037 -0.106 0.000 0.628 103 A CB -0.746 18.179 19.000 -0.125 0.000 0.814 103 A HN 0.558 nan 8.150 nan 0.000 0.444 104 T N -6.358 108.165 114.554 -0.053 0.000 3.023 104 T HA 0.210 4.559 4.350 -0.000 0.000 0.249 104 T C 0.925 175.619 174.700 -0.011 0.000 1.050 104 T CA 1.281 63.371 62.100 -0.016 0.000 1.088 104 T CB 0.212 69.093 68.868 0.022 0.000 0.946 104 T HN 1.089 nan 8.240 nan 0.000 0.480 105 S N 0.115 115.809 115.700 -0.010 0.000 3.171 105 S HA -0.161 4.308 4.470 -0.000 0.000 0.279 105 S C 0.168 174.760 174.600 -0.014 0.000 1.294 105 S CA 0.209 58.406 58.200 -0.006 0.000 1.077 105 S CB -1.671 61.524 63.200 -0.009 0.000 1.298 105 S HN 0.810 nan 8.310 nan 0.000 0.666 106 R N 1.454 121.938 120.500 -0.027 0.000 2.539 106 R HA 0.424 4.764 4.340 -0.000 0.000 0.275 106 R C 0.125 176.309 176.300 -0.195 0.000 1.077 106 R CA -0.069 55.930 56.100 -0.169 0.000 1.097 106 R CB 0.486 30.588 30.300 -0.331 0.000 1.018 106 R HN 0.480 nan 8.270 nan 0.000 0.483 107 E N 2.325 122.380 120.200 -0.242 0.000 2.197 107 E HA 0.220 4.570 4.350 -0.000 0.000 0.281 107 E C -1.124 175.326 176.600 -0.251 0.000 0.995 107 E CA -0.348 55.981 56.400 -0.118 0.000 0.808 107 E CB 1.268 30.985 29.700 0.029 0.000 1.093 107 E HN 0.375 nan 8.360 nan 0.000 0.394 108 Y N 0.003 120.349 120.300 0.075 0.000 2.536 108 Y HA 0.486 5.036 4.550 -0.000 0.000 0.347 108 Y C -0.143 175.753 175.900 -0.006 0.000 1.000 108 Y CA -1.164 56.982 58.100 0.077 0.000 1.051 108 Y CB 1.929 40.460 38.460 0.118 0.000 1.259 108 Y HN 0.548 nan 8.280 nan 0.000 0.468 109 A N 3.578 126.530 122.820 0.220 0.000 2.280 109 A HA 0.627 4.947 4.320 -0.000 0.000 0.320 109 A C -0.736 176.929 177.584 0.134 0.000 1.366 109 A CA -0.453 51.650 52.037 0.110 0.000 0.938 109 A CB -0.519 18.597 19.000 0.193 0.000 1.157 109 A HN 0.711 nan 8.150 nan 0.000 0.536 110 I N 2.705 123.341 120.570 0.110 0.000 2.304 110 I HA 0.202 4.371 4.170 -0.000 0.000 0.291 110 I C 0.492 176.670 176.117 0.102 0.000 1.018 110 I CA -0.317 61.058 61.300 0.126 0.000 1.260 110 I CB 1.384 39.501 38.000 0.195 0.000 1.390 110 I HN 0.645 nan 8.210 nan 0.000 0.475 111 K N 7.714 128.152 120.400 0.065 0.000 2.258 111 K HA 0.554 4.874 4.320 -0.000 0.000 0.284 111 K C -0.989 175.485 176.600 -0.211 0.000 1.051 111 K CA -0.321 55.944 56.287 -0.037 0.000 0.923 111 K CB 0.805 33.300 32.500 -0.009 0.000 1.046 111 K HN 0.532 nan 8.250 nan 0.000 0.474 112 I N 5.578 125.993 120.570 -0.259 0.000 2.474 112 I HA 0.341 4.511 4.170 -0.000 0.000 0.294 112 I C -1.177 174.710 176.117 -0.382 0.000 1.005 112 I CA -1.203 59.826 61.300 -0.453 0.000 1.113 112 I CB 1.489 39.230 38.000 -0.431 0.000 1.289 112 I HN 0.429 nan 8.210 nan 0.000 0.436 113 L N 5.022 125.978 121.223 -0.445 0.000 2.409 113 L HA 0.457 4.797 4.340 -0.000 0.000 0.262 113 L C -0.259 176.482 176.870 -0.215 0.000 0.992 113 L CA -0.517 54.157 54.840 -0.276 0.000 0.817 113 L CB 1.728 43.612 42.059 -0.293 0.000 1.350 113 L HN 0.506 nan 8.230 nan 0.000 0.411 114 E N 1.939 122.091 120.200 -0.080 0.000 2.130 114 E HA 0.197 4.547 4.350 -0.000 0.000 0.284 114 E C 0.258 176.866 176.600 0.012 0.000 1.018 114 E CA -0.283 56.100 56.400 -0.027 0.000 0.817 114 E CB 0.930 30.652 29.700 0.036 0.000 1.078 114 E HN 0.544 nan 8.360 nan 0.000 0.396 115 K N 3.323 123.719 120.400 -0.007 0.000 2.059 115 K HA -0.257 4.063 4.320 -0.000 0.000 0.212 115 K C 2.090 178.716 176.600 0.044 0.000 1.050 115 K CA 1.762 58.057 56.287 0.013 0.000 0.927 115 K CB -0.041 32.471 32.500 0.020 0.000 0.714 115 K HN 0.445 nan 8.250 nan 0.000 0.447 116 R N 0.240 120.774 120.500 0.058 0.000 2.083 116 R HA -0.203 4.137 4.340 -0.000 0.000 0.237 116 R C 2.272 178.651 176.300 0.133 0.000 1.137 116 R CA 1.872 58.016 56.100 0.073 0.000 0.951 116 R CB -0.323 30.009 30.300 0.053 0.000 0.851 116 R HN 0.452 nan 8.270 nan 0.000 0.434 117 H N -0.214 118.871 119.070 0.025 0.000 2.353 117 H HA -0.099 4.457 4.556 -0.000 0.000 0.300 117 H C 2.105 177.493 175.328 0.099 0.000 1.090 117 H CA 1.747 57.830 56.048 0.059 0.000 1.327 117 H CB 0.050 29.843 29.762 0.053 0.000 1.383 117 H HN 0.238 nan 8.280 nan 0.000 0.508 118 I N 0.483 121.100 120.570 0.078 0.000 2.252 118 I HA -0.265 3.905 4.170 -0.000 0.000 0.245 118 I C 2.309 178.426 176.117 -0.001 0.000 1.102 118 I CA 0.955 62.236 61.300 -0.031 0.000 1.385 118 I CB -0.133 37.838 38.000 -0.048 0.000 1.064 118 I HN 0.323 nan 8.210 nan 0.000 0.414 119 I N 0.573 121.163 120.570 0.034 0.000 2.202 119 I HA -0.262 3.908 4.170 -0.000 0.000 0.242 119 I C 2.552 178.698 176.117 0.048 0.000 1.091 119 I CA 1.325 62.643 61.300 0.031 0.000 1.368 119 I CB -0.390 37.630 38.000 0.034 0.000 1.058 119 I HN 0.135 nan 8.210 nan 0.000 0.410 120 K N 0.632 121.083 120.400 0.086 0.000 2.063 120 K HA -0.173 4.146 4.320 -0.000 0.000 0.208 120 K C 1.360 178.023 176.600 0.105 0.000 1.048 120 K CA 1.173 57.522 56.287 0.103 0.000 0.928 120 K CB -0.077 32.510 32.500 0.146 0.000 0.713 120 K HN 0.264 nan 8.250 nan 0.000 0.442 121 E N 0.748 121.017 120.200 0.115 0.000 2.403 121 E HA 0.013 4.363 4.350 -0.000 0.000 0.188 121 E C -0.607 175.996 176.600 0.004 0.000 1.056 121 E CA -0.080 56.375 56.400 0.091 0.000 0.892 121 E CB -0.287 29.508 29.700 0.158 0.000 1.049 121 E HN 0.207 nan 8.360 nan 0.000 0.465 122 N N 1.514 120.217 118.700 0.004 0.000 2.696 122 N HA -0.165 4.575 4.740 -0.000 0.000 0.256 122 N C 0.150 175.647 175.510 -0.022 0.000 1.031 122 N CA 0.472 53.517 53.050 -0.008 0.000 0.730 122 N CB -0.392 38.101 38.487 0.011 0.000 0.894 122 N HN 0.036 nan 8.380 nan 0.000 0.544 123 K N -0.753 119.611 120.400 -0.060 0.000 2.413 123 K HA 0.263 4.583 4.320 -0.000 0.000 0.204 123 K C 1.234 177.810 176.600 -0.041 0.000 1.041 123 K CA 0.009 56.268 56.287 -0.046 0.000 1.082 123 K CB 0.507 32.851 32.500 -0.261 0.000 0.871 123 K HN 0.163 nan 8.250 nan 0.000 0.535 124 V N 1.818 121.700 119.914 -0.053 0.000 2.380 124 V HA -0.191 3.929 4.120 -0.000 0.000 0.251 124 V C -0.840 175.199 176.094 -0.091 0.000 1.063 124 V CA 1.870 64.140 62.300 -0.050 0.000 1.055 124 V CB -1.238 30.562 31.823 -0.039 0.000 0.657 124 V HN 0.141 nan 8.190 nan 0.000 0.455 125 P HA -0.129 nan 4.420 nan 0.000 0.216 125 P C 1.419 178.504 177.300 -0.358 0.000 1.153 125 P CA 1.463 64.385 63.100 -0.297 0.000 0.848 125 P CB -0.121 31.320 31.700 -0.433 0.000 0.787 126 Y N -1.123 119.100 120.300 -0.128 0.000 2.242 126 Y HA -0.129 4.421 4.550 -0.000 0.000 0.291 126 Y C 2.306 178.154 175.900 -0.087 0.000 1.137 126 Y CA 0.890 58.902 58.100 -0.147 0.000 1.181 126 Y CB -1.409 36.910 38.460 -0.235 0.000 0.989 126 Y HN -0.233 nan 8.280 nan 0.000 0.527 127 V N -1.270 118.676 119.914 0.053 0.000 2.488 127 V HA -0.221 3.899 4.120 -0.000 0.000 0.246 127 V C 2.137 178.304 176.094 0.121 0.000 1.046 127 V CA 2.168 64.527 62.300 0.098 0.000 1.053 127 V CB -0.974 30.884 31.823 0.059 0.000 0.679 127 V HN 0.380 nan 8.190 nan 0.000 0.458 128 T N -0.152 114.424 114.554 0.036 0.000 2.708 128 T HA -0.223 4.127 4.350 -0.000 0.000 0.266 128 T C 2.054 176.744 174.700 -0.017 0.000 1.037 128 T CA 1.851 63.957 62.100 0.010 0.000 1.146 128 T CB -0.248 68.602 68.868 -0.030 0.000 0.865 128 T HN 0.372 nan 8.240 nan 0.000 0.435 129 R N 0.992 121.466 120.500 -0.044 0.000 2.083 129 R HA -0.170 4.170 4.340 -0.000 0.000 0.237 129 R C 2.463 178.758 176.300 -0.009 0.000 1.137 129 R CA 2.074 58.145 56.100 -0.048 0.000 0.951 129 R CB -0.271 29.982 30.300 -0.079 0.000 0.851 129 R HN 0.548 nan 8.270 nan 0.000 0.434 130 E N 0.258 120.487 120.200 0.048 0.000 2.070 130 E HA -0.298 4.052 4.350 -0.000 0.000 0.197 130 E C 2.178 178.784 176.600 0.010 0.000 1.004 130 E CA 1.656 58.114 56.400 0.097 0.000 0.805 130 E CB -0.141 29.669 29.700 0.184 0.000 0.744 130 E HN 0.312 nan 8.360 nan 0.000 0.451 131 R N 0.224 120.699 120.500 -0.041 0.000 2.070 131 R HA -0.170 4.170 4.340 -0.000 0.000 0.233 131 R C 1.779 177.967 176.300 -0.187 0.000 1.137 131 R CA 2.137 58.093 56.100 -0.241 0.000 0.945 131 R CB -0.187 29.930 30.300 -0.306 0.000 0.845 131 R HN 0.188 nan 8.270 nan 0.000 0.430 132 D N 0.023 120.348 120.400 -0.124 0.000 2.104 132 D HA -0.146 4.494 4.640 -0.000 0.000 0.194 132 D C 1.993 178.210 176.300 -0.138 0.000 0.994 132 D CA 1.342 55.272 54.000 -0.117 0.000 0.830 132 D CB -0.367 40.381 40.800 -0.087 0.000 0.959 132 D HN 0.080 nan 8.370 nan 0.000 0.452 133 V N 0.864 120.699 119.914 -0.131 0.000 2.287 133 V HA -0.278 3.842 4.120 -0.000 0.000 0.248 133 V C 2.474 178.388 176.094 -0.301 0.000 1.053 133 V CA 1.574 63.766 62.300 -0.180 0.000 1.027 133 V CB -0.421 31.334 31.823 -0.114 0.000 0.646 133 V HN 0.250 nan 8.190 nan 0.000 0.447 134 M N -0.773 118.646 119.600 -0.302 0.000 2.213 134 M HA -0.152 4.327 4.480 -0.000 0.000 0.263 134 M C 2.430 178.569 176.300 -0.269 0.000 1.062 134 M CA 1.622 56.707 55.300 -0.359 0.000 1.105 134 M CB -0.501 31.946 32.600 -0.255 0.000 1.385 134 M HN 0.304 nan 8.290 nan 0.000 0.417 135 S N 0.245 115.815 115.700 -0.216 0.000 2.370 135 S HA -0.101 4.368 4.470 -0.000 0.000 0.226 135 S C 1.844 176.355 174.600 -0.150 0.000 1.033 135 S CA 1.191 59.288 58.200 -0.170 0.000 1.011 135 S CB -0.247 62.868 63.200 -0.142 0.000 0.852 135 S HN 0.438 nan 8.310 nan 0.000 0.457 136 R N 0.372 120.775 120.500 -0.161 0.000 2.148 136 R HA 0.065 4.405 4.340 -0.000 0.000 0.227 136 R C 0.352 176.576 176.300 -0.126 0.000 1.103 136 R CA 0.455 56.472 56.100 -0.138 0.000 0.983 136 R CB -0.383 29.824 30.300 -0.155 0.000 0.874 136 R HN 0.345 nan 8.270 nan 0.000 0.451 137 L N 1.411 122.520 121.223 -0.189 0.000 2.461 137 L HA 0.035 4.374 4.340 -0.000 0.000 0.272 137 L C -0.107 176.743 176.870 -0.034 0.000 1.197 137 L CA 0.285 55.049 54.840 -0.128 0.000 0.836 137 L CB 0.345 42.184 42.059 -0.366 0.000 1.105 137 L HN 0.028 nan 8.230 nan 0.000 0.477 138 D N 1.355 121.800 120.400 0.076 0.000 3.036 138 D HA 0.174 4.814 4.640 -0.000 0.000 0.244 138 D C -1.157 175.063 176.300 -0.134 0.000 1.337 138 D CA -0.217 53.773 54.000 -0.015 0.000 0.829 138 D CB 0.255 41.058 40.800 0.006 0.000 1.478 138 D HN 0.448 nan 8.370 nan 0.000 0.570 139 H N 1.465 120.361 119.070 -0.290 0.000 2.996 139 H HA 0.359 4.915 4.556 -0.000 0.000 0.368 139 H C -2.239 172.914 175.328 -0.292 0.000 1.185 139 H CA -1.340 54.424 56.048 -0.473 0.000 1.160 139 H CB 2.632 31.857 29.762 -0.894 0.000 1.820 139 H HN -0.034 nan 8.280 nan 0.000 0.547 140 P HA -0.029 nan 4.420 nan 0.000 0.239 140 P C 0.354 177.670 177.300 0.026 0.000 1.184 140 P CA 0.635 63.525 63.100 -0.351 0.000 0.760 140 P CB 0.039 31.186 31.700 -0.921 0.000 0.884 141 F N -1.098 118.954 119.950 0.170 0.000 2.647 141 F HA 0.364 4.891 4.527 -0.000 0.000 0.300 141 F C 0.409 175.940 175.800 -0.449 0.000 1.106 141 F CA -1.114 56.778 58.000 -0.180 0.000 1.313 141 F CB -0.408 38.366 39.000 -0.375 0.000 1.007 141 F HN -0.263 nan 8.300 nan 0.000 0.536 142 F N -1.070 119.030 119.950 0.250 0.000 2.556 142 F HA 0.476 5.003 4.527 -0.000 0.000 0.314 142 F C 0.063 175.961 175.800 0.163 0.000 1.106 142 F CA -1.665 56.467 58.000 0.219 0.000 0.911 142 F CB 1.301 40.383 39.000 0.136 0.000 1.190 142 F HN -0.471 nan 8.300 nan 0.000 0.448 143 V N 3.392 123.547 119.914 0.402 0.000 2.644 143 V HA -0.068 4.052 4.120 -0.000 0.000 0.305 143 V C 0.424 176.619 176.094 0.167 0.000 1.053 143 V CA 0.013 62.483 62.300 0.283 0.000 1.186 143 V CB 0.355 32.369 31.823 0.319 0.000 0.895 143 V HN 0.645 nan 8.190 nan 0.000 0.490 144 K N 4.377 124.817 120.400 0.066 0.000 2.098 144 K HA 0.523 4.843 4.320 -0.000 0.000 0.261 144 K C -0.640 175.851 176.600 -0.182 0.000 0.987 144 K CA -0.740 55.453 56.287 -0.158 0.000 0.916 144 K CB 1.081 33.319 32.500 -0.436 0.000 1.039 144 K HN 0.633 nan 8.250 nan 0.000 0.455 145 L N 5.485 126.553 121.223 -0.259 0.000 2.313 145 L HA 0.226 4.566 4.340 -0.000 0.000 0.273 145 L C -0.393 176.317 176.870 -0.268 0.000 1.028 145 L CA -0.517 54.197 54.840 -0.210 0.000 0.871 145 L CB 0.364 42.295 42.059 -0.213 0.000 1.242 145 L HN 0.867 nan 8.230 nan 0.000 0.434 146 Y N 5.482 125.643 120.300 -0.232 0.000 2.373 146 Y HA -0.017 4.533 4.550 -0.000 0.000 0.293 146 Y C 0.281 176.135 175.900 -0.076 0.000 1.129 146 Y CA 0.948 58.949 58.100 -0.164 0.000 1.226 146 Y CB 0.093 38.475 38.460 -0.131 0.000 1.000 146 Y HN 0.647 nan 8.280 nan 0.000 0.549 147 F N -3.429 116.601 119.950 0.134 0.000 2.944 147 F HA 0.560 5.087 4.527 -0.000 0.000 0.324 147 F C -1.009 174.845 175.800 0.089 0.000 1.151 147 F CA -1.517 56.549 58.000 0.109 0.000 0.883 147 F CB 0.761 39.859 39.000 0.163 0.000 1.341 147 F HN -0.298 nan 8.300 nan 0.000 0.456 148 T N -0.572 114.265 114.554 0.471 0.000 2.889 148 T HA 0.856 5.206 4.350 -0.000 0.000 0.315 148 T C -1.344 173.624 174.700 0.447 0.000 1.291 148 T CA -0.519 61.780 62.100 0.333 0.000 1.028 148 T CB 2.370 71.283 68.868 0.075 0.000 1.235 148 T HN 1.929 nan 8.240 nan 0.000 0.491 149 F N -0.934 119.255 119.950 0.398 0.000 3.052 149 F HA 0.832 5.359 4.527 -0.000 0.000 0.323 149 F C -1.918 174.099 175.800 0.361 0.000 1.178 149 F CA -1.239 56.931 58.000 0.285 0.000 0.892 149 F CB 1.165 40.276 39.000 0.185 0.000 1.416 149 F HN 0.973 nan 8.300 nan 0.000 0.488 150 Q N 0.074 120.239 119.800 0.609 0.000 2.545 150 Q HA 0.507 4.847 4.340 -0.000 0.000 0.273 150 Q C -2.311 173.947 176.000 0.429 0.000 0.975 150 Q CA -0.939 55.168 55.803 0.507 0.000 0.876 150 Q CB 2.735 31.651 28.738 0.297 0.000 1.472 150 Q HN 0.731 nan 8.270 nan 0.000 0.389 151 D N 0.557 121.212 120.400 0.425 0.000 2.541 151 D HA 0.221 4.861 4.640 -0.000 0.000 0.276 151 D C 0.086 176.502 176.300 0.193 0.000 1.190 151 D CA -0.117 54.047 54.000 0.275 0.000 1.095 151 D CB 0.245 41.211 40.800 0.276 0.000 1.173 151 D HN 0.492 nan 8.370 nan 0.000 0.604 152 D N -0.812 119.673 120.400 0.140 0.000 2.144 152 D HA -0.098 4.542 4.640 -0.000 0.000 0.200 152 D C 1.319 177.670 176.300 0.086 0.000 0.978 152 D CA 1.085 55.144 54.000 0.099 0.000 0.833 152 D CB 0.187 41.032 40.800 0.074 0.000 0.961 152 D HN 0.557 nan 8.370 nan 0.000 0.470 153 E N 0.307 120.560 120.200 0.088 0.000 2.490 153 E HA 0.160 4.510 4.350 -0.000 0.000 0.209 153 E C 0.450 177.065 176.600 0.024 0.000 0.971 153 E CA 0.194 56.625 56.400 0.052 0.000 0.988 153 E CB 1.021 30.742 29.700 0.035 0.000 1.029 153 E HN 0.129 nan 8.360 nan 0.000 0.496 154 K N 0.815 121.243 120.400 0.046 0.000 2.395 154 K HA 0.585 4.904 4.320 -0.000 0.000 0.247 154 K C -0.702 175.837 176.600 -0.100 0.000 0.973 154 K CA -0.704 55.518 56.287 -0.107 0.000 0.828 154 K CB 2.509 34.823 32.500 -0.310 0.000 1.272 154 K HN -0.138 nan 8.250 nan 0.000 0.439 155 L N 2.406 123.428 121.223 -0.335 0.000 2.329 155 L HA 0.497 4.837 4.340 -0.000 0.000 0.279 155 L C -1.292 175.224 176.870 -0.590 0.000 1.014 155 L CA -0.907 53.775 54.840 -0.263 0.000 0.814 155 L CB 0.825 42.719 42.059 -0.274 0.000 1.257 155 L HN 0.554 nan 8.230 nan 0.000 0.424 156 Y N 2.238 122.346 120.300 -0.320 0.000 2.376 156 Y HA 0.522 5.072 4.550 -0.000 0.000 0.340 156 Y C -0.488 175.435 175.900 0.039 0.000 0.965 156 Y CA -0.775 57.095 58.100 -0.384 0.000 1.078 156 Y CB 1.829 39.758 38.460 -0.886 0.000 1.193 156 Y HN 0.219 nan 8.280 nan 0.000 0.452 157 F N 1.468 121.362 119.950 -0.092 0.000 2.427 157 F HA 0.511 5.038 4.527 -0.000 0.000 0.348 157 F C 0.641 176.335 175.800 -0.176 0.000 1.125 157 F CA -2.026 55.912 58.000 -0.104 0.000 0.989 157 F CB 1.713 40.673 39.000 -0.066 0.000 1.165 157 F HN 0.633 nan 8.300 nan 0.000 0.442 158 G N 5.418 114.025 108.800 -0.321 0.000 2.394 158 G HA2 0.488 4.448 3.960 -0.000 0.000 0.298 158 G HA3 0.488 4.448 3.960 -0.000 0.000 0.298 158 G C -0.479 174.213 174.900 -0.347 0.000 1.087 158 G CA -0.266 44.319 45.100 -0.858 0.000 1.035 158 G HN 0.513 nan 8.290 nan 0.000 0.420 159 L N 1.985 123.220 121.223 0.020 0.000 2.322 159 L HA 0.490 4.830 4.340 -0.000 0.000 0.269 159 L C 0.967 178.083 176.870 0.410 0.000 1.012 159 L CA -1.043 53.919 54.840 0.205 0.000 0.815 159 L CB 2.032 44.212 42.059 0.202 0.000 1.295 159 L HN 0.600 nan 8.230 nan 0.000 0.438 160 S N 0.136 116.118 115.700 0.471 0.000 2.572 160 S HA 0.117 4.587 4.470 -0.000 0.000 0.279 160 S C -0.668 174.173 174.600 0.401 0.000 1.341 160 S CA -0.319 58.196 58.200 0.524 0.000 1.043 160 S CB 0.530 64.032 63.200 0.504 0.000 0.887 160 S HN 0.429 nan 8.310 nan 0.000 0.516 161 Y N 2.689 123.100 120.300 0.186 0.000 2.518 161 Y HA 0.517 5.067 4.550 -0.000 0.000 0.344 161 Y C 0.096 176.075 175.900 0.131 0.000 0.982 161 Y CA -1.823 56.362 58.100 0.141 0.000 1.234 161 Y CB -0.099 38.418 38.460 0.095 0.000 1.114 161 Y HN 0.934 nan 8.280 nan 0.000 0.515 162 A N 7.135 129.978 122.820 0.038 0.000 2.545 162 A HA 0.174 4.494 4.320 -0.000 0.000 0.297 162 A C 1.229 178.575 177.584 -0.396 0.000 1.340 162 A CA -0.298 51.680 52.037 -0.098 0.000 1.016 162 A CB -0.283 18.758 19.000 0.068 0.000 1.122 162 A HN 0.968 nan 8.150 nan 0.000 0.537 163 K N 1.413 121.444 120.400 -0.614 0.000 2.218 163 K HA -0.140 4.180 4.320 -0.000 0.000 0.205 163 K C 0.513 177.007 176.600 -0.176 0.000 1.046 163 K CA 1.350 57.272 56.287 -0.609 0.000 0.933 163 K CB 0.060 32.336 32.500 -0.374 0.000 0.728 163 K HN 0.643 nan 8.250 nan 0.000 0.454 164 N N 0.240 118.915 118.700 -0.042 0.000 2.268 164 N HA 0.052 4.792 4.740 -0.000 0.000 0.204 164 N C 0.569 176.194 175.510 0.193 0.000 1.124 164 N CA 0.669 53.788 53.050 0.115 0.000 0.838 164 N CB 0.847 39.426 38.487 0.155 0.000 0.994 164 N HN 0.263 nan 8.380 nan 0.000 0.489 165 G N 1.469 110.339 108.800 0.116 0.000 2.682 165 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.256 165 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.256 165 G C -0.455 174.543 174.900 0.163 0.000 1.333 165 G CA -0.414 44.768 45.100 0.136 0.000 0.904 165 G HN 0.389 nan 8.290 nan 0.000 0.569 166 E N -0.441 119.833 120.200 0.124 0.000 2.467 166 E HA 0.183 4.533 4.350 -0.000 0.000 0.264 166 E C 1.512 178.211 176.600 0.165 0.000 1.020 166 E CA 0.032 56.496 56.400 0.108 0.000 0.945 166 E CB 0.632 30.371 29.700 0.066 0.000 0.942 166 E HN 0.596 nan 8.360 nan 0.000 0.449 167 L N 4.414 125.710 121.223 0.121 0.000 2.056 167 L HA -0.139 4.201 4.340 -0.000 0.000 0.207 167 L C 1.785 178.748 176.870 0.154 0.000 1.078 167 L CA 1.433 56.358 54.840 0.141 0.000 0.749 167 L CB -0.573 41.483 42.059 -0.006 0.000 0.901 167 L HN 0.687 nan 8.230 nan 0.000 0.433 168 L N 0.265 121.527 121.223 0.064 0.000 2.089 168 L HA -0.286 4.053 4.340 -0.000 0.000 0.213 168 L C 2.577 179.468 176.870 0.035 0.000 1.079 168 L CA 2.237 57.102 54.840 0.042 0.000 0.758 168 L CB -0.949 41.128 42.059 0.030 0.000 0.891 168 L HN 0.472 nan 8.230 nan 0.000 0.433 169 K N -1.627 118.769 120.400 -0.007 0.000 2.044 169 K HA -0.264 4.056 4.320 -0.000 0.000 0.210 169 K C 2.147 178.612 176.600 -0.224 0.000 1.049 169 K CA 2.295 58.489 56.287 -0.155 0.000 0.927 169 K CB -0.433 31.890 32.500 -0.295 0.000 0.713 169 K HN 0.414 nan 8.250 nan 0.000 0.443 170 Y N 0.873 121.207 120.300 0.056 0.000 2.200 170 Y HA -0.131 4.419 4.550 -0.000 0.000 0.290 170 Y C 2.148 178.160 175.900 0.186 0.000 1.137 170 Y CA 1.215 59.372 58.100 0.095 0.000 1.163 170 Y CB -0.175 38.346 38.460 0.102 0.000 0.988 170 Y HN 0.035 nan 8.280 nan 0.000 0.518 171 I N -0.144 120.613 120.570 0.311 0.000 2.208 171 I HA -0.352 3.818 4.170 -0.000 0.000 0.245 171 I C 2.330 178.532 176.117 0.141 0.000 1.097 171 I CA 1.530 62.974 61.300 0.239 0.000 1.363 171 I CB -0.386 37.644 38.000 0.050 0.000 1.051 171 I HN 0.203 nan 8.210 nan 0.000 0.413 172 R N 0.544 121.086 120.500 0.071 0.000 2.090 172 R HA -0.143 4.197 4.340 -0.000 0.000 0.228 172 R C 2.329 178.644 176.300 0.024 0.000 1.110 172 R CA 0.921 57.041 56.100 0.034 0.000 0.973 172 R CB -0.307 29.995 30.300 0.004 0.000 0.869 172 R HN 0.313 nan 8.270 nan 0.000 0.440 173 K N 1.543 121.946 120.400 0.006 0.000 2.097 173 K HA -0.121 4.199 4.320 -0.000 0.000 0.206 173 K C 1.728 178.345 176.600 0.028 0.000 1.049 173 K CA 1.395 57.676 56.287 -0.010 0.000 0.933 173 K CB 0.092 32.552 32.500 -0.067 0.000 0.717 173 K HN 0.309 nan 8.250 nan 0.000 0.442 174 I N -4.249 116.365 120.570 0.074 0.000 4.009 174 I HA 0.345 4.515 4.170 -0.000 0.000 0.331 174 I C 0.683 176.851 176.117 0.085 0.000 1.462 174 I CA 0.107 61.446 61.300 0.065 0.000 1.117 174 I CB 1.001 39.024 38.000 0.038 0.000 1.091 174 I HN 0.256 nan 8.210 nan 0.000 0.410 175 G N 2.588 111.442 108.800 0.090 0.000 3.377 175 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.304 175 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.304 175 G C 0.187 175.156 174.900 0.116 0.000 1.366 175 G CA 0.460 45.605 45.100 0.075 0.000 1.020 175 G HN 0.951 nan 8.290 nan 0.000 0.621 176 S N 0.155 115.935 115.700 0.132 0.000 2.671 176 S HA 0.833 5.303 4.470 -0.000 0.000 0.299 176 S C -0.724 174.106 174.600 0.383 0.000 1.116 176 S CA -0.744 57.567 58.200 0.184 0.000 0.912 176 S CB 2.267 65.480 63.200 0.022 0.000 1.130 176 S HN 0.794 nan 8.310 nan 0.000 0.501 177 F N 1.897 121.876 119.950 0.048 0.000 2.399 177 F HA 0.464 4.991 4.527 -0.000 0.000 0.328 177 F C 0.718 176.637 175.800 0.199 0.000 1.084 177 F CA -1.386 56.677 58.000 0.106 0.000 1.053 177 F CB 0.930 40.005 39.000 0.124 0.000 1.209 177 F HN 0.793 nan 8.300 nan 0.000 0.502 178 D N -0.291 120.283 120.400 0.290 0.000 2.423 178 D HA 0.142 4.782 4.640 -0.000 0.000 0.255 178 D C 0.959 177.299 176.300 0.068 0.000 1.174 178 D CA -0.423 53.737 54.000 0.267 0.000 1.008 178 D CB 0.414 41.264 40.800 0.083 0.000 1.101 178 D HN 0.600 nan 8.370 nan 0.000 0.516 179 E N -0.360 119.548 120.200 -0.487 0.000 2.065 179 E HA -0.272 4.078 4.350 -0.000 0.000 0.201 179 E C 1.618 178.057 176.600 -0.269 0.000 1.016 179 E CA 2.550 58.460 56.400 -0.818 0.000 0.818 179 E CB -0.477 28.686 29.700 -0.896 0.000 0.749 179 E HN 0.555 nan 8.360 nan 0.000 0.453 180 T N -0.528 113.920 114.554 -0.177 0.000 2.746 180 T HA -0.177 4.173 4.350 -0.000 0.000 0.267 180 T C 1.993 176.708 174.700 0.025 0.000 1.039 180 T CA 1.344 63.385 62.100 -0.099 0.000 1.142 180 T CB -0.510 68.293 68.868 -0.108 0.000 0.866 180 T HN 0.342 nan 8.240 nan 0.000 0.444 181 C N 1.346 120.699 119.300 0.089 0.000 2.450 181 C HA -0.007 4.453 4.460 -0.000 0.000 0.279 181 C C 3.054 178.375 174.990 0.551 0.000 1.335 181 C CA 0.703 59.880 59.018 0.264 0.000 1.749 181 C CB -1.304 26.479 27.740 0.072 0.000 1.963 181 C HN 0.595 nan 8.230 nan 0.000 0.501 182 T N 0.243 115.079 114.554 0.471 0.000 2.737 182 T HA -0.160 4.190 4.350 -0.000 0.000 0.265 182 T C 2.074 177.052 174.700 0.463 0.000 1.038 182 T CA 1.108 63.510 62.100 0.503 0.000 1.144 182 T CB -0.256 68.902 68.868 0.484 0.000 0.866 182 T HN 0.529 nan 8.240 nan 0.000 0.434 183 R N -0.131 120.546 120.500 0.295 0.000 2.082 183 R HA -0.120 4.220 4.340 -0.000 0.000 0.234 183 R C 2.281 178.673 176.300 0.154 0.000 1.136 183 R CA 1.709 57.862 56.100 0.089 0.000 0.935 183 R CB -0.597 29.515 30.300 -0.313 0.000 0.842 183 R HN 0.382 nan 8.270 nan 0.000 0.430 184 F N 0.380 120.304 119.950 -0.044 0.000 2.043 184 F HA -0.277 4.250 4.527 -0.000 0.000 0.297 184 F C 1.810 177.483 175.800 -0.212 0.000 1.121 184 F CA 1.796 59.679 58.000 -0.194 0.000 1.199 184 F CB -0.597 38.210 39.000 -0.322 0.000 0.968 184 F HN 0.069 nan 8.300 nan 0.000 0.478 185 Y N 0.074 120.444 120.300 0.117 0.000 2.293 185 Y HA -0.150 4.400 4.550 -0.000 0.000 0.291 185 Y C 2.677 178.538 175.900 -0.066 0.000 1.137 185 Y CA 1.786 59.875 58.100 -0.018 0.000 1.202 185 Y CB -1.193 37.377 38.460 0.183 0.000 0.990 185 Y HN 0.024 nan 8.280 nan 0.000 0.537 186 T N -0.466 114.220 114.554 0.220 0.000 2.867 186 T HA -0.151 4.199 4.350 -0.000 0.000 0.268 186 T C 2.171 176.968 174.700 0.162 0.000 1.057 186 T CA 1.137 63.396 62.100 0.265 0.000 1.136 186 T CB -0.438 68.742 68.868 0.520 0.000 0.874 186 T HN 0.423 nan 8.240 nan 0.000 0.466 187 A N 1.393 124.204 122.820 -0.015 0.000 2.015 187 A HA -0.069 4.251 4.320 -0.000 0.000 0.219 187 A C 2.177 179.643 177.584 -0.197 0.000 1.163 187 A CA 1.119 52.979 52.037 -0.295 0.000 0.646 187 A CB -0.282 18.278 19.000 -0.734 0.000 0.806 187 A HN 0.524 nan 8.150 nan 0.000 0.448 188 E N -0.298 119.681 120.200 -0.368 0.000 2.076 188 E HA -0.049 4.301 4.350 -0.000 0.000 0.190 188 E C 1.861 178.246 176.600 -0.358 0.000 0.979 188 E CA 0.826 56.904 56.400 -0.537 0.000 0.807 188 E CB -0.236 28.859 29.700 -1.009 0.000 0.761 188 E HN 0.676 nan 8.360 nan 0.000 0.454 189 I N 1.153 121.597 120.570 -0.210 0.000 2.163 189 I HA -0.275 3.895 4.170 -0.000 0.000 0.243 189 I C 2.477 178.592 176.117 -0.002 0.000 1.085 189 I CA 0.934 62.166 61.300 -0.113 0.000 1.347 189 I CB -0.326 37.656 38.000 -0.031 0.000 1.044 189 I HN -0.041 nan 8.210 nan 0.000 0.408 190 V N 0.019 119.987 119.914 0.090 0.000 2.255 190 V HA -0.341 3.779 4.120 -0.000 0.000 0.247 190 V C 2.632 178.805 176.094 0.133 0.000 1.051 190 V CA 2.330 64.737 62.300 0.178 0.000 1.018 190 V CB -0.711 31.236 31.823 0.207 0.000 0.641 190 V HN 0.496 nan 8.190 nan 0.000 0.445 191 S N -0.150 115.666 115.700 0.193 0.000 2.365 191 S HA -0.251 4.219 4.470 -0.000 0.000 0.225 191 S C 2.112 176.773 174.600 0.102 0.000 1.039 191 S CA 1.920 60.248 58.200 0.213 0.000 1.033 191 S CB -0.412 63.053 63.200 0.440 0.000 0.887 191 S HN 0.636 nan 8.310 nan 0.000 0.447 192 A N 1.254 124.126 122.820 0.087 0.000 1.933 192 A HA 0.081 4.401 4.320 -0.000 0.000 0.218 192 A C 2.245 179.891 177.584 0.104 0.000 1.175 192 A CA 1.390 53.408 52.037 -0.032 0.000 0.628 192 A CB -0.728 18.091 19.000 -0.302 0.000 0.814 192 A HN 0.592 nan 8.150 nan 0.000 0.444 193 L N -0.761 120.464 121.223 0.003 0.000 2.093 193 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 193 L C 2.642 179.277 176.870 -0.392 0.000 1.085 193 L CA 1.718 56.475 54.840 -0.138 0.000 0.755 193 L CB -0.525 41.510 42.059 -0.041 0.000 0.904 193 L HN 0.649 nan 8.230 nan 0.000 0.435 194 E N -0.030 119.844 120.200 -0.542 0.000 2.110 194 E HA -0.291 4.059 4.350 -0.000 0.000 0.193 194 E C 2.216 178.606 176.600 -0.352 0.000 0.988 194 E CA 1.359 57.147 56.400 -1.020 0.000 0.804 194 E CB -0.192 28.901 29.700 -1.012 0.000 0.745 194 E HN 0.464 nan 8.360 nan 0.000 0.458 195 Y N 0.874 121.036 120.300 -0.230 0.000 2.133 195 Y HA -0.208 4.342 4.550 -0.000 0.000 0.287 195 Y C 2.133 177.992 175.900 -0.068 0.000 1.134 195 Y CA 1.646 59.690 58.100 -0.094 0.000 1.133 195 Y CB -0.522 37.902 38.460 -0.060 0.000 0.987 195 Y HN 0.167 nan 8.280 nan 0.000 0.502 196 L N 0.309 121.532 121.223 0.000 0.000 1.971 196 L HA -0.295 4.045 4.340 -0.000 0.000 0.215 196 L C 2.355 179.203 176.870 -0.037 0.000 1.072 196 L CA 2.453 57.234 54.840 -0.097 0.000 0.758 196 L CB -1.142 40.994 42.059 0.129 0.000 0.889 196 L HN 0.414 nan 8.230 nan 0.000 0.433 197 H N -1.628 117.433 119.070 -0.015 0.000 2.456 197 H HA -0.071 4.485 4.556 -0.000 0.000 0.296 197 H C 2.034 177.325 175.328 -0.062 0.000 1.079 197 H CA 0.387 56.444 56.048 0.015 0.000 1.322 197 H CB -0.232 29.617 29.762 0.144 0.000 1.388 197 H HN 0.568 nan 8.280 nan 0.000 0.538 198 G N 1.193 109.970 108.800 -0.038 0.000 2.462 198 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.220 198 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.220 198 G C 1.219 176.036 174.900 -0.139 0.000 1.121 198 G CA 0.480 45.520 45.100 -0.100 0.000 0.758 198 G HN 0.369 nan 8.290 nan 0.000 0.559 199 K N 0.271 120.543 120.400 -0.213 0.000 2.446 199 K HA 0.331 4.651 4.320 -0.000 0.000 0.203 199 K C 1.136 177.673 176.600 -0.104 0.000 1.027 199 K CA 0.195 56.363 56.287 -0.199 0.000 1.166 199 K CB 0.485 32.791 32.500 -0.324 0.000 0.869 199 K HN 0.222 nan 8.250 nan 0.000 0.504 200 G N 2.256 111.030 108.800 -0.044 0.000 2.314 200 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.292 200 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.292 200 G C -0.147 174.755 174.900 0.003 0.000 1.059 200 G CA 0.068 45.160 45.100 -0.014 0.000 0.982 200 G HN 0.344 nan 8.290 nan 0.000 0.505 201 I N -0.203 120.399 120.570 0.052 0.000 2.465 201 I HA 0.516 4.686 4.170 -0.000 0.000 0.291 201 I C 0.307 176.558 176.117 0.224 0.000 1.014 201 I CA -1.138 60.215 61.300 0.088 0.000 1.093 201 I CB 1.941 39.960 38.000 0.033 0.000 1.267 201 I HN -0.024 nan 8.210 nan 0.000 0.431 202 I N 5.030 125.713 120.570 0.187 0.000 2.362 202 I HA 0.191 4.361 4.170 -0.000 0.000 0.289 202 I C 1.227 177.513 176.117 0.281 0.000 0.994 202 I CA -0.515 60.932 61.300 0.246 0.000 1.158 202 I CB 1.470 39.555 38.000 0.142 0.000 1.315 202 I HN 0.710 nan 8.210 nan 0.000 0.451 203 H N 7.254 126.475 119.070 0.251 0.000 2.321 203 H HA -0.055 4.501 4.556 -0.000 0.000 0.300 203 H C 1.136 176.562 175.328 0.162 0.000 1.087 203 H CA 2.017 58.170 56.048 0.174 0.000 1.319 203 H CB 0.433 30.269 29.762 0.124 0.000 1.379 203 H HN 0.624 nan 8.280 nan 0.000 0.501 204 R N -0.562 120.180 120.500 0.403 0.000 3.785 204 R HA -0.188 4.152 4.340 -0.000 0.000 0.476 204 R C -0.528 176.056 176.300 0.472 0.000 0.905 204 R CA 1.285 57.615 56.100 0.383 0.000 1.412 204 R CB -1.487 29.052 30.300 0.398 0.000 2.077 204 R HN 0.437 nan 8.270 nan 0.000 0.504 205 D N 0.083 120.867 120.400 0.640 0.000 3.216 205 D HA 0.148 4.788 4.640 -0.000 0.000 0.348 205 D C -1.122 175.371 176.300 0.321 0.000 1.407 205 D CA -0.357 53.932 54.000 0.482 0.000 0.744 205 D CB 0.318 41.428 40.800 0.516 0.000 1.264 205 D HN 0.053 nan 8.370 nan 0.000 0.543 206 L N 2.089 123.302 121.223 -0.017 0.000 2.410 206 L HA 0.466 4.806 4.340 -0.000 0.000 0.273 206 L C -0.243 176.402 176.870 -0.376 0.000 1.152 206 L CA 0.721 55.279 54.840 -0.470 0.000 0.855 206 L CB 0.095 41.926 42.059 -0.380 0.000 1.129 206 L HN 0.254 nan 8.230 nan 0.000 0.463 207 K N 2.538 122.683 120.400 -0.425 0.000 2.625 207 K HA 0.391 4.711 4.320 -0.000 0.000 0.284 207 K C -2.761 173.641 176.600 -0.331 0.000 0.984 207 K CA -1.479 54.438 56.287 -0.617 0.000 0.865 207 K CB 0.522 32.564 32.500 -0.763 0.000 1.468 207 K HN 0.045 nan 8.250 nan 0.000 0.407 208 P HA -0.235 nan 4.420 nan 0.000 0.219 208 P C 0.743 178.005 177.300 -0.063 0.000 1.144 208 P CA 1.301 64.330 63.100 -0.119 0.000 0.806 208 P CB 0.224 31.887 31.700 -0.061 0.000 0.771 209 E N -0.987 119.174 120.200 -0.065 0.000 2.208 209 E HA -0.121 4.229 4.350 -0.000 0.000 0.193 209 E C 1.271 177.874 176.600 0.005 0.000 0.988 209 E CA 0.619 57.016 56.400 -0.006 0.000 0.828 209 E CB -0.140 29.569 29.700 0.015 0.000 0.763 209 E HN 0.160 nan 8.360 nan 0.000 0.478 210 N N 0.093 118.774 118.700 -0.032 0.000 2.373 210 N HA 0.074 4.814 4.740 -0.000 0.000 0.181 210 N C -0.053 175.451 175.510 -0.009 0.000 1.082 210 N CA 0.307 53.355 53.050 -0.003 0.000 0.885 210 N CB 0.545 39.022 38.487 -0.017 0.000 0.977 210 N HN 0.160 nan 8.380 nan 0.000 0.462 211 I N 2.654 123.200 120.570 -0.040 0.000 2.269 211 I HA 0.153 4.323 4.170 -0.000 0.000 0.293 211 I C 0.155 176.282 176.117 0.018 0.000 1.106 211 I CA -0.214 61.065 61.300 -0.034 0.000 1.248 211 I CB 0.312 38.264 38.000 -0.080 0.000 1.444 211 I HN -0.241 nan 8.210 nan 0.000 0.497 212 L N 6.134 127.391 121.223 0.057 0.000 2.454 212 L HA 0.520 4.860 4.340 -0.000 0.000 0.256 212 L C -0.297 176.623 176.870 0.082 0.000 1.136 212 L CA -0.845 54.048 54.840 0.088 0.000 0.804 212 L CB 0.839 42.970 42.059 0.118 0.000 1.181 212 L HN 0.431 nan 8.230 nan 0.000 0.469 213 L N 1.832 123.110 121.223 0.092 0.000 2.343 213 L HA 0.311 4.651 4.340 -0.000 0.000 0.278 213 L C -0.029 176.884 176.870 0.072 0.000 0.996 213 L CA -0.688 54.196 54.840 0.074 0.000 0.831 213 L CB 1.564 43.621 42.059 -0.003 0.000 1.232 213 L HN 0.664 nan 8.230 nan 0.000 0.413 214 N N 1.858 120.621 118.700 0.104 0.000 2.294 214 N HA -0.067 4.673 4.740 -0.000 0.000 0.248 214 N C 0.771 176.311 175.510 0.049 0.000 1.300 214 N CA -0.209 52.887 53.050 0.077 0.000 0.925 214 N CB 0.389 38.959 38.487 0.138 0.000 1.188 214 N HN 0.692 nan 8.380 nan 0.000 0.512 215 E N -1.156 119.056 120.200 0.021 0.000 2.273 215 E HA -0.225 4.125 4.350 -0.000 0.000 0.198 215 E C -0.202 176.424 176.600 0.043 0.000 1.002 215 E CA 1.219 57.627 56.400 0.013 0.000 0.828 215 E CB -0.068 29.634 29.700 0.003 0.000 0.747 215 E HN 0.523 nan 8.360 nan 0.000 0.491 216 D N -0.241 120.218 120.400 0.098 0.000 2.340 216 D HA 0.017 4.657 4.640 -0.000 0.000 0.217 216 D C 0.321 176.643 176.300 0.036 0.000 1.081 216 D CA 0.040 54.108 54.000 0.114 0.000 0.842 216 D CB 0.625 41.591 40.800 0.277 0.000 0.934 216 D HN 0.137 nan 8.370 nan 0.000 0.511 217 M N 0.669 120.289 119.600 0.034 0.000 2.808 217 M HA -0.189 4.291 4.480 -0.000 0.000 0.212 217 M C -0.521 175.824 176.300 0.074 0.000 0.518 217 M CA 0.775 56.073 55.300 -0.004 0.000 0.702 217 M CB -2.529 30.028 32.600 -0.073 0.000 2.583 217 M HN 0.212 nan 8.290 nan 0.000 0.608 218 H N 0.287 119.480 119.070 0.205 0.000 2.502 218 H HA 0.667 5.223 4.556 -0.000 0.000 0.338 218 H C 0.635 176.074 175.328 0.185 0.000 1.155 218 H CA -0.465 55.734 56.048 0.251 0.000 1.237 218 H CB 1.345 31.284 29.762 0.296 0.000 1.534 218 H HN 0.556 nan 8.280 nan 0.000 0.523 219 I N -0.252 120.427 120.570 0.183 0.000 2.823 219 I HA 0.270 4.440 4.170 -0.000 0.000 0.290 219 I C -0.525 175.635 176.117 0.072 0.000 1.091 219 I CA -0.343 60.984 61.300 0.046 0.000 1.365 219 I CB 0.698 38.615 38.000 -0.138 0.000 1.427 219 I HN 0.383 nan 8.210 nan 0.000 0.583 220 Q N 5.488 125.323 119.800 0.058 0.000 2.483 220 Q HA 0.484 4.824 4.340 -0.000 0.000 0.245 220 Q C -1.186 174.871 176.000 0.094 0.000 0.902 220 Q CA -0.448 55.415 55.803 0.101 0.000 0.767 220 Q CB 2.306 31.146 28.738 0.170 0.000 1.341 220 Q HN 0.656 nan 8.270 nan 0.000 0.453 221 I N 1.284 121.877 120.570 0.037 0.000 2.634 221 I HA 0.223 4.393 4.170 -0.000 0.000 0.284 221 I C 0.713 177.092 176.117 0.437 0.000 1.124 221 I CA 0.550 61.939 61.300 0.149 0.000 1.417 221 I CB 1.151 39.209 38.000 0.096 0.000 1.396 221 I HN 0.490 nan 8.210 nan 0.000 0.571 222 T N 2.342 117.050 114.554 0.257 0.000 2.618 222 T HA 0.299 4.649 4.350 -0.000 0.000 0.286 222 T C -1.242 173.411 174.700 -0.079 0.000 1.027 222 T CA -0.285 62.010 62.100 0.325 0.000 1.063 222 T CB 1.199 70.234 68.868 0.278 0.000 1.440 222 T HN 0.757 nan 8.240 nan 0.000 0.505 223 D N -0.166 120.272 120.400 0.063 0.000 3.187 223 D HA -0.140 4.500 4.640 -0.000 0.000 0.244 223 D C -0.409 175.664 176.300 -0.379 0.000 1.114 223 D CA 0.615 54.583 54.000 -0.055 0.000 0.920 223 D CB -1.540 39.253 40.800 -0.012 0.000 0.970 223 D HN 0.435 nan 8.370 nan 0.000 0.418 224 F N -0.143 119.784 119.950 -0.038 0.000 2.653 224 F HA 0.374 4.901 4.527 -0.000 0.000 0.304 224 F C 2.369 178.107 175.800 -0.104 0.000 1.092 224 F CA -0.023 57.900 58.000 -0.128 0.000 1.279 224 F CB 0.522 39.486 39.000 -0.060 0.000 1.044 224 F HN 0.336 nan 8.300 nan 0.000 0.564 225 G N 0.306 109.139 108.800 0.055 0.000 2.442 225 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.219 225 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.219 225 G C 1.646 176.555 174.900 0.014 0.000 1.141 225 G CA 1.598 46.729 45.100 0.052 0.000 0.763 225 G HN 0.379 nan 8.290 nan 0.000 0.554 226 T N -1.578 112.872 114.554 -0.173 0.000 3.188 226 T HA 0.667 5.016 4.350 -0.000 0.000 0.250 226 T C 1.128 175.703 174.700 -0.208 0.000 1.077 226 T CA 0.434 62.317 62.100 -0.361 0.000 0.967 226 T CB 0.303 68.569 68.868 -1.003 0.000 1.006 226 T HN 0.377 nan 8.240 nan 0.000 0.552 227 A N 1.199 123.958 122.820 -0.101 0.000 2.262 227 A HA 0.706 5.026 4.320 -0.000 0.000 0.273 227 A C 0.222 177.822 177.584 0.027 0.000 1.202 227 A CA -0.484 51.547 52.037 -0.009 0.000 0.811 227 A CB 0.268 19.317 19.000 0.082 0.000 1.159 227 A HN 0.446 nan 8.150 nan 0.000 0.505 228 K N -1.596 118.838 120.400 0.056 0.000 2.543 228 K HA 0.519 4.839 4.320 -0.000 0.000 0.255 228 K C -1.957 174.660 176.600 0.027 0.000 0.934 228 K CA -0.307 55.999 56.287 0.033 0.000 0.810 228 K CB 1.886 34.417 32.500 0.052 0.000 1.315 228 K HN 0.424 nan 8.250 nan 0.000 0.433 229 V N 5.504 125.416 119.914 -0.003 0.000 2.370 229 V HA 0.432 4.552 4.120 -0.000 0.000 0.279 229 V C 0.169 176.254 176.094 -0.015 0.000 1.029 229 V CA -0.836 61.456 62.300 -0.013 0.000 0.870 229 V CB 1.028 32.831 31.823 -0.034 0.000 0.984 229 V HN 0.671 nan 8.190 nan 0.000 0.451 230 L N 3.251 124.467 121.223 -0.013 0.000 2.453 230 L HA 0.394 4.734 4.340 -0.000 0.000 0.261 230 L C 1.079 177.936 176.870 -0.022 0.000 1.179 230 L CA 0.344 55.174 54.840 -0.016 0.000 0.813 230 L CB 1.399 43.448 42.059 -0.017 0.000 1.110 230 L HN 0.747 nan 8.230 nan 0.000 0.466 231 S N -1.008 114.679 115.700 -0.021 0.000 2.760 231 S HA 0.241 4.711 4.470 -0.000 0.000 0.263 231 S C -1.523 173.066 174.600 -0.019 0.000 1.007 231 S CA -0.517 57.670 58.200 -0.022 0.000 1.358 231 S CB -0.180 63.006 63.200 -0.024 0.000 1.228 231 S HN 0.633 nan 8.310 nan 0.000 0.684 238 R N 0.752 121.244 120.500 -0.013 0.000 3.768 238 R HA 1.001 5.341 4.340 -0.000 0.000 0.220 238 R C 1.101 177.396 176.300 -0.008 0.000 1.021 238 R CA 0.972 57.065 56.100 -0.012 0.000 0.793 238 R CB -0.992 29.301 30.300 -0.012 0.000 1.507 238 R HN 2.706 nan 8.270 nan 0.000 0.397 239 A N 0.485 123.301 122.820 -0.006 0.000 2.496 239 A HA 0.255 4.575 4.320 -0.000 0.000 0.666 239 A C 0.599 178.189 177.584 0.011 0.000 1.448 239 A CA 1.308 53.344 52.037 -0.001 0.000 1.965 239 A CB -0.424 18.573 19.000 -0.004 0.000 1.307 239 A HN 1.189 nan 8.150 nan 0.000 0.694 243 V N 1.990 121.378 119.914 -0.876 0.000 2.525 243 V HA 0.646 4.766 4.120 -0.000 0.000 0.299 243 V C 0.613 176.038 176.094 -1.115 0.000 1.034 243 V CA -0.131 61.632 62.300 -0.895 0.000 0.863 243 V CB 0.693 32.282 31.823 -0.390 0.000 0.999 243 V HN 1.178 nan 8.190 nan 0.000 0.423 244 G N 3.117 111.277 108.800 -1.065 0.000 2.527 244 G HA2 0.243 4.203 3.960 -0.000 0.000 0.279 244 G HA3 0.243 4.203 3.960 -0.000 0.000 0.279 244 G C 0.286 175.170 174.900 -0.026 0.000 1.374 244 G CA -0.175 44.704 45.100 -0.368 0.000 1.053 244 G HN 0.664 nan 8.290 nan 0.000 0.539 245 T N 0.589 115.236 114.554 0.154 0.000 2.933 245 T HA 0.281 4.631 4.350 -0.000 0.000 0.306 245 T C 1.781 176.615 174.700 0.224 0.000 1.045 245 T CA 0.338 62.570 62.100 0.219 0.000 1.143 245 T CB 1.060 70.135 68.868 0.345 0.000 1.003 245 T HN 0.799 nan 8.240 nan 0.000 0.540 246 A N 3.878 126.786 122.820 0.146 0.000 1.881 246 A HA -0.216 4.103 4.320 -0.000 0.000 0.219 246 A C 2.299 179.921 177.584 0.063 0.000 1.215 246 A CA 1.650 53.751 52.037 0.107 0.000 0.648 246 A CB -0.582 18.285 19.000 -0.221 0.000 0.832 246 A HN 0.895 nan 8.150 nan 0.000 0.455 247 Q N -1.687 118.050 119.800 -0.105 0.000 2.561 247 Q HA -0.137 4.202 4.340 -0.000 0.000 0.217 247 Q C 0.465 176.225 176.000 -0.400 0.000 0.980 247 Q CA 1.269 56.898 55.803 -0.291 0.000 0.927 247 Q CB -0.455 27.968 28.738 -0.524 0.000 0.980 247 Q HN 0.888 nan 8.270 nan 0.000 0.525 248 Y N -0.476 119.943 120.300 0.199 0.000 2.527 248 Y HA 0.237 4.786 4.550 -0.000 0.000 0.247 248 Y C 0.702 176.736 175.900 0.224 0.000 1.138 248 Y CA -0.764 57.481 58.100 0.243 0.000 1.228 248 Y CB 0.898 39.454 38.460 0.160 0.000 1.252 248 Y HN -0.201 nan 8.280 nan 0.000 0.531 249 V N 2.432 122.467 119.914 0.202 0.000 2.585 249 V HA 0.051 4.171 4.120 -0.000 0.000 0.296 249 V C 0.653 176.547 176.094 -0.334 0.000 1.035 249 V CA -0.422 61.860 62.300 -0.029 0.000 1.084 249 V CB 0.568 32.353 31.823 -0.064 0.000 0.953 249 V HN 0.402 nan 8.190 nan 0.000 0.483 250 S N 6.874 122.244 115.700 -0.550 0.000 2.610 250 S HA 0.371 4.840 4.470 -0.000 0.000 0.273 250 S C -1.217 172.860 174.600 -0.872 0.000 1.274 250 S CA -1.159 56.328 58.200 -1.189 0.000 1.023 250 S CB 1.410 64.185 63.200 -0.707 0.000 0.962 250 S HN 0.609 nan 8.310 nan 0.000 0.523 251 P HA -0.243 nan 4.420 nan 0.000 0.216 251 P C 1.480 178.533 177.300 -0.411 0.000 1.153 251 P CA 1.613 64.347 63.100 -0.611 0.000 0.858 251 P CB -0.139 31.234 31.700 -0.545 0.000 0.789 252 E N 0.354 120.342 120.200 -0.353 0.000 2.187 252 E HA -0.193 4.157 4.350 -0.000 0.000 0.199 252 E C 1.925 178.390 176.600 -0.225 0.000 1.004 252 E CA 1.217 57.479 56.400 -0.230 0.000 0.813 252 E CB -1.283 28.316 29.700 -0.168 0.000 0.736 252 E HN 0.240 nan 8.360 nan 0.000 0.468 253 L N 0.466 121.523 121.223 -0.276 0.000 2.291 253 L HA -0.021 4.319 4.340 -0.000 0.000 0.214 253 L C 2.486 179.171 176.870 -0.308 0.000 1.120 253 L CA 0.947 55.630 54.840 -0.261 0.000 0.799 253 L CB -0.248 41.642 42.059 -0.282 0.000 0.925 253 L HN 0.101 nan 8.230 nan 0.000 0.446 254 L N -1.495 119.508 121.223 -0.366 0.000 2.446 254 L HA 0.022 4.362 4.340 -0.000 0.000 0.219 254 L C 1.856 178.572 176.870 -0.256 0.000 1.116 254 L CA 1.142 55.750 54.840 -0.386 0.000 0.844 254 L CB -0.433 41.347 42.059 -0.465 0.000 0.970 254 L HN 0.403 nan 8.230 nan 0.000 0.457 255 T N -6.018 108.407 114.554 -0.214 0.000 3.004 255 T HA 0.182 4.532 4.350 -0.000 0.000 0.266 255 T C 1.206 175.834 174.700 -0.121 0.000 0.986 255 T CA -0.188 61.821 62.100 -0.152 0.000 0.902 255 T CB 0.538 69.321 68.868 -0.141 0.000 1.118 255 T HN 0.172 nan 8.240 nan 0.000 0.522 256 E N 0.702 120.825 120.200 -0.129 0.000 2.536 256 E HA 0.267 4.617 4.350 -0.000 0.000 0.220 256 E C 0.120 176.668 176.600 -0.086 0.000 0.876 256 E CA -0.259 56.083 56.400 -0.096 0.000 1.190 256 E CB 0.529 30.175 29.700 -0.089 0.000 1.191 256 E HN 0.310 nan 8.360 nan 0.000 0.557 257 K N 1.531 121.868 120.400 -0.106 0.000 3.129 257 K HA -0.169 4.151 4.320 -0.000 0.000 0.273 257 K C -1.212 175.352 176.600 -0.059 0.000 1.123 257 K CA 0.753 56.990 56.287 -0.085 0.000 0.800 257 K CB -1.324 31.138 32.500 -0.063 0.000 1.238 257 K HN 0.261 nan 8.250 nan 0.000 0.492 258 S N -1.506 114.154 115.700 -0.067 0.000 2.564 258 S HA 0.891 5.361 4.470 -0.000 0.000 0.274 258 S C -0.847 173.724 174.600 -0.049 0.000 1.124 258 S CA -0.490 57.683 58.200 -0.044 0.000 0.869 258 S CB 2.561 65.736 63.200 -0.041 0.000 1.105 258 S HN 0.578 nan 8.310 nan 0.000 0.472 259 A N 0.289 123.095 122.820 -0.022 0.000 2.539 259 A HA 0.922 5.242 4.320 -0.000 0.000 0.296 259 A C -0.111 177.470 177.584 -0.005 0.000 1.073 259 A CA -0.501 51.527 52.037 -0.015 0.000 0.700 259 A CB 0.719 19.727 19.000 0.013 0.000 1.296 259 A HN 2.144 nan 8.150 nan 0.000 0.405 260 C N -0.266 119.030 119.300 -0.007 0.000 3.308 260 C HA 0.664 5.124 4.460 -0.000 0.000 0.360 260 C C 1.340 176.311 174.990 -0.032 0.000 1.695 260 C CA -0.630 58.375 59.018 -0.021 0.000 1.366 260 C CB 0.603 28.326 27.740 -0.029 0.000 2.121 260 C HN 0.981 nan 8.230 nan 0.000 0.442 261 K N 0.990 121.324 120.400 -0.111 0.000 2.063 261 K HA -0.103 4.217 4.320 -0.000 0.000 0.208 261 K C 2.198 178.765 176.600 -0.054 0.000 1.048 261 K CA 2.111 58.240 56.287 -0.264 0.000 0.928 261 K CB -0.433 31.740 32.500 -0.546 0.000 0.713 261 K HN 0.624 nan 8.250 nan 0.000 0.442 262 S N 0.979 116.679 115.700 0.001 0.000 2.420 262 S HA -0.162 4.308 4.470 -0.000 0.000 0.237 262 S C 1.942 176.635 174.600 0.154 0.000 1.023 262 S CA 1.352 59.605 58.200 0.088 0.000 0.991 262 S CB -0.261 62.983 63.200 0.073 0.000 0.792 262 S HN 0.260 nan 8.310 nan 0.000 0.488 263 S N 1.654 117.421 115.700 0.111 0.000 2.374 263 S HA -0.160 4.310 4.470 -0.000 0.000 0.227 263 S C 1.495 176.232 174.600 0.227 0.000 1.037 263 S CA 1.415 59.692 58.200 0.128 0.000 1.024 263 S CB -0.450 62.795 63.200 0.074 0.000 0.861 263 S HN 0.528 nan 8.310 nan 0.000 0.456 264 D N 1.233 121.784 120.400 0.252 0.000 2.178 264 D HA 0.025 4.664 4.640 -0.000 0.000 0.202 264 D C 1.879 178.347 176.300 0.280 0.000 0.974 264 D CA 0.537 54.714 54.000 0.295 0.000 0.841 264 D CB -0.300 40.751 40.800 0.419 0.000 0.953 264 D HN 0.323 nan 8.370 nan 0.000 0.478 265 L N -0.030 121.362 121.223 0.281 0.000 2.027 265 L HA -0.124 4.215 4.340 -0.000 0.000 0.206 265 L C 2.543 179.549 176.870 0.227 0.000 1.074 265 L CA 0.896 55.870 54.840 0.225 0.000 0.745 265 L CB -0.423 41.739 42.059 0.172 0.000 0.898 265 L HN 0.255 nan 8.230 nan 0.000 0.433 266 W N 1.578 122.931 121.300 0.087 0.000 2.335 266 W HA -0.270 4.390 4.660 -0.000 0.000 0.311 266 W C 2.434 179.013 176.519 0.100 0.000 1.213 266 W CA 2.062 59.453 57.345 0.077 0.000 1.274 266 W CB -0.225 29.273 29.460 0.063 0.000 1.148 266 W HN 0.176 nan 8.180 nan 0.000 0.498 267 A N 1.161 124.238 122.820 0.429 0.000 1.883 267 A HA -0.265 4.055 4.320 -0.000 0.000 0.217 267 A C 2.041 179.728 177.584 0.171 0.000 1.186 267 A CA 2.128 54.369 52.037 0.339 0.000 0.624 267 A CB -1.340 17.812 19.000 0.254 0.000 0.822 267 A HN 0.374 nan 8.150 nan 0.000 0.444 268 L N 0.191 121.492 121.223 0.129 0.000 2.013 268 L HA -0.100 4.240 4.340 -0.000 0.000 0.212 268 L C 2.401 179.299 176.870 0.047 0.000 1.073 268 L CA 2.580 57.474 54.840 0.090 0.000 0.753 268 L CB -1.137 40.994 42.059 0.120 0.000 0.890 268 L HN 0.312 nan 8.230 nan 0.000 0.432 269 G N -1.192 107.593 108.800 -0.024 0.000 2.446 269 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.217 269 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.217 269 G C 1.578 176.394 174.900 -0.141 0.000 1.168 269 G CA 1.113 46.138 45.100 -0.124 0.000 0.771 269 G HN 0.572 nan 8.290 nan 0.000 0.551 270 C N 0.397 119.595 119.300 -0.171 0.000 2.432 270 C HA 0.014 4.474 4.460 -0.000 0.000 0.277 270 C C 2.837 177.876 174.990 0.083 0.000 1.249 270 C CA 0.552 59.499 59.018 -0.119 0.000 1.725 270 C CB -1.091 26.674 27.740 0.042 0.000 2.028 270 C HN 0.473 nan 8.230 nan 0.000 0.477 271 I N 0.879 121.532 120.570 0.137 0.000 2.127 271 I HA -0.236 3.934 4.170 -0.000 0.000 0.241 271 I C 2.366 178.522 176.117 0.064 0.000 1.075 271 I CA 1.851 63.214 61.300 0.104 0.000 1.334 271 I CB -0.502 37.518 38.000 0.032 0.000 1.040 271 I HN 0.303 nan 8.210 nan 0.000 0.405 272 I N -0.136 120.478 120.570 0.073 0.000 2.151 272 I HA -0.382 3.788 4.170 -0.000 0.000 0.243 272 I C 2.667 178.851 176.117 0.112 0.000 1.080 272 I CA 1.845 63.190 61.300 0.076 0.000 1.339 272 I CB -0.580 37.461 38.000 0.069 0.000 1.039 272 I HN 0.233 nan 8.210 nan 0.000 0.409 273 Y N 1.272 121.601 120.300 0.049 0.000 2.207 273 Y HA -0.314 4.236 4.550 -0.000 0.000 0.287 273 Y C 2.663 178.580 175.900 0.028 0.000 1.156 273 Y CA 1.961 60.148 58.100 0.147 0.000 1.182 273 Y CB -0.313 38.121 38.460 -0.043 0.000 0.979 273 Y HN 0.202 nan 8.280 nan 0.000 0.521 274 Q N -0.263 119.656 119.800 0.199 0.000 2.172 274 Q HA -0.110 4.229 4.340 -0.000 0.000 0.200 274 Q C 2.082 178.031 176.000 -0.086 0.000 0.964 274 Q CA 1.205 57.059 55.803 0.085 0.000 0.855 274 Q CB -0.097 28.703 28.738 0.104 0.000 0.918 274 Q HN 0.597 nan 8.270 nan 0.000 0.444 275 L N -0.363 120.766 121.223 -0.156 0.000 2.093 275 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 275 L C 2.158 178.923 176.870 -0.175 0.000 1.085 275 L CA 0.647 55.290 54.840 -0.328 0.000 0.755 275 L CB -0.110 41.739 42.059 -0.349 0.000 0.904 275 L HN 0.135 nan 8.230 nan 0.000 0.435 276 V N -0.733 119.037 119.914 -0.241 0.000 2.599 276 V HA -0.012 4.108 4.120 -0.000 0.000 0.245 276 V C 2.318 178.100 176.094 -0.520 0.000 1.046 276 V CA 1.464 63.490 62.300 -0.457 0.000 1.065 276 V CB -0.299 30.894 31.823 -1.050 0.000 0.703 276 V HN 0.402 nan 8.190 nan 0.000 0.464 277 A N -0.863 121.682 122.820 -0.458 0.000 2.220 277 A HA 0.462 4.782 4.320 -0.000 0.000 0.211 277 A C 2.040 179.540 177.584 -0.139 0.000 1.176 277 A CA 1.121 52.962 52.037 -0.328 0.000 0.834 277 A CB -0.001 18.741 19.000 -0.430 0.000 0.868 277 A HN 1.058 nan 8.150 nan 0.000 0.488 278 G N -1.505 107.240 108.800 -0.092 0.000 2.225 278 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.254 278 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.254 278 G C 0.076 174.983 174.900 0.012 0.000 0.988 278 G CA 0.527 45.615 45.100 -0.020 0.000 0.625 278 G HN 0.555 nan 8.290 nan 0.000 0.527 279 L N 1.174 122.420 121.223 0.038 0.000 2.393 279 L HA 0.548 4.887 4.340 -0.000 0.000 0.260 279 L C -2.241 174.716 176.870 0.144 0.000 1.002 279 L CA -2.517 52.367 54.840 0.073 0.000 0.818 279 L CB 2.727 44.824 42.059 0.063 0.000 1.369 279 L HN -0.118 nan 8.230 nan 0.000 0.412 280 P HA 0.180 nan 4.420 nan 0.000 0.274 280 P C -2.422 174.695 177.300 -0.304 0.000 1.237 280 P CA -1.433 61.620 63.100 -0.079 0.000 0.793 280 P CB 0.482 32.056 31.700 -0.210 0.000 0.977 281 P HA -0.094 nan 4.420 nan 0.000 0.216 281 P C -0.178 176.405 177.300 -1.196 0.000 1.153 281 P CA 1.653 63.790 63.100 -1.606 0.000 0.858 281 P CB -0.125 30.222 31.700 -2.255 0.000 0.789 282 F N -0.282 119.460 119.950 -0.347 0.000 2.366 282 F HA 0.416 4.943 4.527 -0.000 0.000 0.366 282 F C 0.730 176.427 175.800 -0.171 0.000 1.096 282 F CA -0.732 57.147 58.000 -0.201 0.000 1.060 282 F CB 1.021 39.933 39.000 -0.147 0.000 1.282 282 F HN -0.392 nan 8.300 nan 0.000 0.450 283 R N 1.992 122.497 120.500 0.009 0.000 2.711 283 R HA 0.982 5.322 4.340 -0.000 0.000 0.284 283 R C -0.852 175.441 176.300 -0.012 0.000 0.968 283 R CA -1.108 54.978 56.100 -0.023 0.000 0.924 283 R CB 2.319 32.601 30.300 -0.031 0.000 1.162 283 R HN 0.719 nan 8.270 nan 0.000 0.465 284 A N 0.139 122.938 122.820 -0.034 0.000 2.566 284 A HA 0.505 4.825 4.320 -0.000 0.000 0.290 284 A C 0.572 178.134 177.584 -0.037 0.000 1.071 284 A CA -0.314 51.704 52.037 -0.032 0.000 0.658 284 A CB 0.576 19.549 19.000 -0.045 0.000 1.285 284 A HN 0.711 nan 8.150 nan 0.000 0.427 285 G N -0.035 108.752 108.800 -0.022 0.000 2.442 285 G HA2 0.106 4.066 3.960 -0.000 0.000 0.219 285 G HA3 0.106 4.066 3.960 -0.000 0.000 0.219 285 G C 0.428 175.311 174.900 -0.029 0.000 1.141 285 G CA 1.724 46.813 45.100 -0.018 0.000 0.763 285 G HN 1.429 nan 8.290 nan 0.000 0.554 286 N N -2.456 116.221 118.700 -0.040 0.000 2.902 286 N HA 0.328 5.068 4.740 -0.000 0.000 0.268 286 N C 0.349 175.772 175.510 -0.145 0.000 1.450 286 N CA -0.657 52.358 53.050 -0.058 0.000 0.819 286 N CB 0.850 39.333 38.487 -0.007 0.000 1.540 286 N HN -0.038 nan 8.380 nan 0.000 0.545 287 E N -1.212 118.868 120.200 -0.200 0.000 2.072 287 E HA -0.201 4.149 4.350 -0.000 0.000 0.191 287 E C 0.886 177.115 176.600 -0.619 0.000 0.985 287 E CA 0.988 57.087 56.400 -0.501 0.000 0.801 287 E CB -0.299 29.133 29.700 -0.446 0.000 0.750 287 E HN 0.567 nan 8.360 nan 0.000 0.452 288 Y N 1.324 121.456 120.300 -0.281 0.000 2.207 288 Y HA -0.222 4.327 4.550 -0.000 0.000 0.287 288 Y C 1.800 177.645 175.900 -0.090 0.000 1.156 288 Y CA 1.330 59.376 58.100 -0.090 0.000 1.182 288 Y CB -0.087 38.363 38.460 -0.016 0.000 0.979 288 Y HN -0.026 nan 8.280 nan 0.000 0.521 289 L N -0.554 120.566 121.223 -0.171 0.000 2.109 289 L HA -0.170 4.170 4.340 -0.000 0.000 0.207 289 L C 2.289 179.020 176.870 -0.231 0.000 1.086 289 L CA 1.065 55.794 54.840 -0.186 0.000 0.760 289 L CB -0.368 41.668 42.059 -0.037 0.000 0.910 289 L HN 0.270 nan 8.230 nan 0.000 0.437 290 I N -1.204 119.192 120.570 -0.289 0.000 2.315 290 I HA -0.262 3.908 4.170 -0.000 0.000 0.248 290 I C 2.202 178.201 176.117 -0.197 0.000 1.117 290 I CA 1.067 62.222 61.300 -0.241 0.000 1.404 290 I CB -0.316 37.500 38.000 -0.308 0.000 1.071 290 I HN 0.094 nan 8.210 nan 0.000 0.419 291 F N 1.069 120.863 119.950 -0.261 0.000 2.269 291 F HA -0.192 4.335 4.527 -0.000 0.000 0.301 291 F C 2.665 178.250 175.800 -0.359 0.000 1.082 291 F CA 1.128 58.942 58.000 -0.310 0.000 1.360 291 F CB -1.080 37.753 39.000 -0.280 0.000 1.041 291 F HN 0.161 nan 8.300 nan 0.000 0.512 292 Q N 0.362 120.021 119.800 -0.235 0.000 2.123 292 Q HA -0.149 4.190 4.340 -0.000 0.000 0.199 292 Q C 2.041 177.936 176.000 -0.176 0.000 0.966 292 Q CA 1.426 57.069 55.803 -0.266 0.000 0.845 292 Q CB 0.054 28.578 28.738 -0.358 0.000 0.907 292 Q HN 0.286 nan 8.270 nan 0.000 0.439 293 K N -0.118 120.182 120.400 -0.166 0.000 2.116 293 K HA -0.017 4.303 4.320 -0.000 0.000 0.203 293 K C 1.956 178.358 176.600 -0.330 0.000 1.052 293 K CA 0.904 57.114 56.287 -0.130 0.000 0.952 293 K CB 0.068 32.572 32.500 0.006 0.000 0.729 293 K HN 0.222 nan 8.250 nan 0.000 0.446 294 I N 1.782 122.041 120.570 -0.520 0.000 2.099 294 I HA -0.302 3.868 4.170 -0.000 0.000 0.239 294 I C 2.366 178.260 176.117 -0.371 0.000 1.066 294 I CA 1.436 62.302 61.300 -0.722 0.000 1.324 294 I CB -0.458 37.232 38.000 -0.516 0.000 1.037 294 I HN 0.195 nan 8.210 nan 0.000 0.401 295 I N -1.058 119.350 120.570 -0.270 0.000 2.567 295 I HA -0.221 3.949 4.170 -0.000 0.000 0.257 295 I C 1.837 177.892 176.117 -0.105 0.000 1.184 295 I CA 1.603 62.789 61.300 -0.191 0.000 1.451 295 I CB -0.443 37.452 38.000 -0.175 0.000 1.089 295 I HN 0.166 nan 8.210 nan 0.000 0.441 296 K N 0.858 121.205 120.400 -0.087 0.000 2.367 296 K HA 0.253 4.573 4.320 -0.000 0.000 0.194 296 K C 0.397 177.018 176.600 0.035 0.000 1.027 296 K CA -0.181 56.091 56.287 -0.026 0.000 1.075 296 K CB 0.435 32.919 32.500 -0.025 0.000 0.845 296 K HN 0.179 nan 8.250 nan 0.000 0.529 297 L N 2.188 123.443 121.223 0.054 0.000 3.533 297 L HA -0.194 4.146 4.340 -0.000 0.000 0.477 297 L C -0.708 176.352 176.870 0.318 0.000 1.306 297 L CA 0.785 55.770 54.840 0.242 0.000 0.850 297 L CB -1.179 41.030 42.059 0.251 0.000 1.654 297 L HN 0.234 nan 8.230 nan 0.000 0.863 298 E N 1.876 122.271 120.200 0.324 0.000 2.028 298 E HA 0.536 4.886 4.350 -0.000 0.000 0.266 298 E C -0.613 176.250 176.600 0.438 0.000 0.962 298 E CA -0.384 56.181 56.400 0.275 0.000 0.784 298 E CB 0.472 30.252 29.700 0.133 0.000 1.114 298 E HN 0.440 nan 8.360 nan 0.000 0.414 299 Y N 1.465 121.785 120.300 0.034 0.000 2.741 299 Y HA 0.441 4.991 4.550 -0.000 0.000 0.339 299 Y C -2.098 173.642 175.900 -0.267 0.000 1.226 299 Y CA -1.337 56.624 58.100 -0.231 0.000 1.072 299 Y CB 1.044 39.074 38.460 -0.717 0.000 1.331 299 Y HN 0.244 nan 8.280 nan 0.000 0.453 300 D N 0.747 120.839 120.400 -0.513 0.000 2.609 300 D HA 0.325 4.965 4.640 -0.000 0.000 0.239 300 D C -1.560 174.577 176.300 -0.270 0.000 1.229 300 D CA -0.408 53.274 54.000 -0.530 0.000 0.808 300 D CB 2.193 42.854 40.800 -0.231 0.000 1.448 300 D HN 0.396 nan 8.370 nan 0.000 0.433 301 F N 0.756 120.648 119.950 -0.097 0.000 2.389 301 F HA 0.356 4.883 4.527 -0.000 0.000 0.337 301 F C -1.360 174.432 175.800 -0.014 0.000 1.112 301 F CA -1.066 56.898 58.000 -0.060 0.000 1.192 301 F CB 0.399 39.185 39.000 -0.357 0.000 1.185 301 F HN -0.007 nan 8.300 nan 0.000 0.552 302 P HA 0.128 nan 4.420 nan 0.000 0.279 302 P C 0.337 177.713 177.300 0.127 0.000 1.252 302 P CA -0.352 62.829 63.100 0.134 0.000 0.811 302 P CB 1.269 33.021 31.700 0.086 0.000 1.035 303 E N 1.906 122.144 120.200 0.064 0.000 2.035 303 E HA -0.238 4.112 4.350 -0.000 0.000 0.204 303 E C 1.937 178.560 176.600 0.038 0.000 1.025 303 E CA 2.508 58.934 56.400 0.043 0.000 0.835 303 E CB -0.754 28.959 29.700 0.022 0.000 0.764 303 E HN 0.610 nan 8.360 nan 0.000 0.457 304 K N 0.755 121.155 120.400 -0.001 0.000 2.574 304 K HA -0.090 4.229 4.320 -0.000 0.000 0.193 304 K C 0.729 177.246 176.600 -0.139 0.000 1.035 304 K CA 0.326 56.584 56.287 -0.049 0.000 0.982 304 K CB -1.269 31.184 32.500 -0.079 0.000 0.795 304 K HN 0.072 nan 8.250 nan 0.000 0.491 305 F N 2.072 121.878 119.950 -0.240 0.000 2.571 305 F HA 0.275 4.802 4.527 -0.000 0.000 0.390 305 F C -0.259 175.388 175.800 -0.256 0.000 1.043 305 F CA -1.469 56.320 58.000 -0.352 0.000 1.164 305 F CB -0.683 38.208 39.000 -0.183 0.000 1.049 305 F HN 0.241 nan 8.300 nan 0.000 0.552 306 F N 8.072 128.035 119.950 0.022 0.000 2.548 306 F HA -0.020 4.506 4.527 -0.000 0.000 0.403 306 F C -1.229 174.681 175.800 0.183 0.000 1.004 306 F CA -1.615 56.438 58.000 0.089 0.000 1.177 306 F CB -0.670 38.366 39.000 0.060 0.000 0.974 306 F HN 0.443 nan 8.300 nan 0.000 0.541 307 P HA -0.223 nan 4.420 nan 0.000 0.214 307 P C 1.370 178.732 177.300 0.103 0.000 1.169 307 P CA 2.184 65.352 63.100 0.114 0.000 0.908 307 P CB 0.144 31.899 31.700 0.092 0.000 0.791 308 K N -0.749 119.766 120.400 0.191 0.000 2.097 308 K HA -0.097 4.222 4.320 -0.000 0.000 0.206 308 K C 2.153 178.817 176.600 0.108 0.000 1.049 308 K CA 1.507 57.938 56.287 0.240 0.000 0.933 308 K CB -0.676 32.041 32.500 0.362 0.000 0.717 308 K HN 0.060 nan 8.250 nan 0.000 0.442 309 A N 1.867 124.699 122.820 0.019 0.000 1.858 309 A HA -0.210 4.110 4.320 -0.000 0.000 0.216 309 A C 2.149 179.687 177.584 -0.078 0.000 1.190 309 A CA 1.625 53.415 52.037 -0.412 0.000 0.617 309 A CB -0.584 18.320 19.000 -0.159 0.000 0.827 309 A HN 0.275 nan 8.150 nan 0.000 0.443 310 R N -0.186 120.342 120.500 0.047 0.000 2.113 310 R HA -0.244 4.096 4.340 -0.000 0.000 0.244 310 R C 2.051 178.081 176.300 -0.449 0.000 1.142 310 R CA 2.240 57.965 56.100 -0.625 0.000 0.953 310 R CB -0.584 29.118 30.300 -0.997 0.000 0.860 310 R HN 0.638 nan 8.270 nan 0.000 0.438 311 D N 0.284 120.550 120.400 -0.222 0.000 2.106 311 D HA -0.214 4.426 4.640 -0.000 0.000 0.191 311 D C 2.003 178.277 176.300 -0.044 0.000 0.997 311 D CA 1.627 55.583 54.000 -0.074 0.000 0.834 311 D CB -0.084 40.767 40.800 0.085 0.000 0.956 311 D HN 0.285 nan 8.370 nan 0.000 0.448 312 L N 0.873 121.977 121.223 -0.199 0.000 2.042 312 L HA -0.170 4.170 4.340 -0.000 0.000 0.210 312 L C 2.515 179.284 176.870 -0.168 0.000 1.076 312 L CA 1.406 55.991 54.840 -0.425 0.000 0.749 312 L CB -0.701 40.894 42.059 -0.773 0.000 0.893 312 L HN -0.051 nan 8.230 nan 0.000 0.432 313 V N -0.097 119.761 119.914 -0.093 0.000 2.407 313 V HA -0.274 3.846 4.120 -0.000 0.000 0.248 313 V C 2.466 178.606 176.094 0.078 0.000 1.055 313 V CA 2.046 64.366 62.300 0.033 0.000 1.049 313 V CB -0.696 31.270 31.823 0.238 0.000 0.662 313 V HN 0.548 nan 8.190 nan 0.000 0.455 314 E N -0.199 120.068 120.200 0.111 0.000 2.208 314 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 314 E C 1.824 178.469 176.600 0.075 0.000 0.988 314 E CA 0.643 57.128 56.400 0.141 0.000 0.828 314 E CB -0.075 29.683 29.700 0.098 0.000 0.763 314 E HN 0.559 nan 8.360 nan 0.000 0.478 315 K N 0.198 120.626 120.400 0.046 0.000 2.458 315 K HA 0.116 4.436 4.320 -0.000 0.000 0.194 315 K C 1.452 178.075 176.600 0.038 0.000 1.024 315 K CA 0.114 56.434 56.287 0.056 0.000 1.108 315 K CB 0.487 33.037 32.500 0.084 0.000 0.846 315 K HN 0.123 nan 8.250 nan 0.000 0.518 316 L N -0.191 121.033 121.223 0.000 0.000 2.526 316 L HA 0.153 4.493 4.340 -0.000 0.000 0.210 316 L C 0.637 177.449 176.870 -0.096 0.000 1.048 316 L CA 0.106 54.930 54.840 -0.027 0.000 0.852 316 L CB 0.345 42.368 42.059 -0.059 0.000 1.128 316 L HN 0.054 nan 8.230 nan 0.000 0.482 317 L N 2.148 123.229 121.223 -0.237 0.000 2.399 317 L HA 0.216 4.556 4.340 -0.000 0.000 0.257 317 L C -0.914 175.924 176.870 -0.052 0.000 1.236 317 L CA -0.281 54.235 54.840 -0.540 0.000 1.144 317 L CB 0.154 41.751 42.059 -0.769 0.000 1.379 317 L HN -0.075 nan 8.230 nan 0.000 0.414 318 V N 2.604 122.631 119.914 0.190 0.000 2.409 318 V HA 0.185 4.305 4.120 -0.000 0.000 0.291 318 V C 1.255 177.582 176.094 0.388 0.000 1.020 318 V CA -0.547 61.905 62.300 0.252 0.000 0.848 318 V CB 2.106 34.026 31.823 0.162 0.000 0.990 318 V HN 0.586 nan 8.190 nan 0.000 0.430 319 L N 1.389 122.804 121.223 0.320 0.000 2.013 319 L HA -0.109 4.231 4.340 -0.000 0.000 0.212 319 L C 1.291 178.218 176.870 0.094 0.000 1.073 319 L CA 1.450 56.404 54.840 0.190 0.000 0.753 319 L CB -0.097 42.025 42.059 0.104 0.000 0.890 319 L HN 0.727 nan 8.230 nan 0.000 0.432 320 D N 0.167 120.623 120.400 0.093 0.000 2.358 320 D HA 0.127 4.767 4.640 -0.000 0.000 0.258 320 D C 0.753 177.098 176.300 0.075 0.000 1.223 320 D CA 0.388 54.422 54.000 0.056 0.000 0.886 320 D CB 1.733 42.562 40.800 0.049 0.000 1.120 320 D HN 0.137 nan 8.370 nan 0.000 0.482 321 A N 2.972 125.819 122.820 0.045 0.000 2.206 321 A HA -0.068 4.252 4.320 -0.000 0.000 0.211 321 A C 1.761 179.373 177.584 0.047 0.000 1.158 321 A CA 1.281 53.352 52.037 0.057 0.000 0.761 321 A CB -0.361 18.649 19.000 0.018 0.000 0.801 321 A HN 0.642 nan 8.150 nan 0.000 0.473 322 T N -4.013 110.562 114.554 0.035 0.000 3.107 322 T HA 0.156 4.506 4.350 -0.000 0.000 0.249 322 T C 1.023 175.743 174.700 0.033 0.000 1.096 322 T CA 0.311 62.427 62.100 0.026 0.000 1.012 322 T CB 0.075 68.952 68.868 0.016 0.000 0.977 322 T HN 0.187 nan 8.240 nan 0.000 0.527 323 K N 1.026 121.456 120.400 0.049 0.000 2.414 323 K HA 0.303 4.623 4.320 -0.000 0.000 0.204 323 K C 0.190 176.827 176.600 0.062 0.000 1.026 323 K CA -0.152 56.167 56.287 0.052 0.000 1.108 323 K CB 0.726 33.260 32.500 0.057 0.000 0.855 323 K HN 0.379 nan 8.250 nan 0.000 0.517 324 R N 1.243 121.783 120.500 0.067 0.000 2.298 324 R HA 0.148 4.488 4.340 -0.000 0.000 0.310 324 R C -0.111 176.210 176.300 0.035 0.000 1.068 324 R CA -0.723 55.420 56.100 0.071 0.000 0.957 324 R CB 0.431 30.794 30.300 0.104 0.000 1.003 324 R HN -0.098 nan 8.270 nan 0.000 0.454 325 L N 3.215 124.460 121.223 0.037 0.000 2.700 325 L HA 0.043 4.383 4.340 -0.000 0.000 0.272 325 L C 1.093 177.936 176.870 -0.046 0.000 1.176 325 L CA 1.828 56.681 54.840 0.022 0.000 0.961 325 L CB 0.089 42.187 42.059 0.066 0.000 1.249 325 L HN 0.961 nan 8.230 nan 0.000 0.487 326 G N 2.247 110.976 108.800 -0.120 0.000 2.284 326 G HA2 -0.228 3.731 3.960 -0.000 0.000 0.201 326 G HA3 -0.228 3.731 3.960 -0.000 0.000 0.201 326 G C 0.435 175.150 174.900 -0.309 0.000 0.998 326 G CA -0.095 44.797 45.100 -0.346 0.000 0.651 326 G HN 1.102 nan 8.290 nan 0.000 0.489 327 C N 0.519 119.748 119.300 -0.118 0.000 2.553 327 C HA 0.777 5.237 4.460 -0.000 0.000 0.345 327 C C 1.857 176.831 174.990 -0.027 0.000 1.369 327 C CA 0.568 59.554 59.018 -0.054 0.000 2.447 327 C CB 0.798 28.531 27.740 -0.012 0.000 2.358 327 C HN 0.518 nan 8.230 nan 0.000 0.676 328 E N 0.387 120.587 120.200 -0.000 0.000 2.051 328 E HA -0.183 4.167 4.350 -0.000 0.000 0.192 328 E C 1.928 178.534 176.600 0.010 0.000 0.991 328 E CA 2.087 58.495 56.400 0.014 0.000 0.799 328 E CB -0.177 29.532 29.700 0.014 0.000 0.748 328 E HN 0.778 nan 8.360 nan 0.000 0.449 329 E N 0.050 120.254 120.200 0.006 0.000 2.204 329 E HA -0.118 4.232 4.350 -0.000 0.000 0.195 329 E C 1.442 178.048 176.600 0.010 0.000 0.990 329 E CA 0.868 57.273 56.400 0.009 0.000 0.821 329 E CB 0.038 29.744 29.700 0.009 0.000 0.750 329 E HN 0.171 nan 8.360 nan 0.000 0.477 330 M N 0.354 119.957 119.600 0.006 0.000 2.563 330 M HA 0.055 4.535 4.480 -0.000 0.000 0.231 330 M C -0.385 175.918 176.300 0.004 0.000 1.136 330 M CA 0.466 55.771 55.300 0.007 0.000 1.026 330 M CB -0.162 32.440 32.600 0.003 0.000 1.597 330 M HN -0.050 nan 8.290 nan 0.000 0.495 331 E N -0.109 120.095 120.200 0.007 0.000 2.645 331 E HA -0.116 4.234 4.350 -0.000 0.000 0.282 331 E C 0.679 177.290 176.600 0.017 0.000 1.013 331 E CA 0.748 57.157 56.400 0.015 0.000 0.842 331 E CB -2.441 27.269 29.700 0.018 0.000 1.396 331 E HN 0.665 nan 8.360 nan 0.000 0.404 332 G N -0.469 108.336 108.800 0.007 0.000 2.645 332 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.239 332 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.239 332 G C 0.338 175.202 174.900 -0.061 0.000 1.331 332 G CA 0.165 45.282 45.100 0.029 0.000 0.890 332 G HN 0.178 nan 8.290 nan 0.000 0.572 333 Y N 1.713 122.011 120.300 -0.003 0.000 2.583 333 Y HA 0.188 4.738 4.550 -0.000 0.000 0.293 333 Y C 2.828 178.660 175.900 -0.114 0.000 1.157 333 Y CA 1.423 59.488 58.100 -0.059 0.000 1.315 333 Y CB -0.193 38.212 38.460 -0.093 0.000 1.021 333 Y HN 0.715 nan 8.280 nan 0.000 0.536 334 G N 1.318 110.144 108.800 0.044 0.000 2.484 334 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.215 334 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.215 334 G C -0.565 174.333 174.900 -0.002 0.000 1.219 334 G CA 0.831 45.927 45.100 -0.007 0.000 0.791 334 G HN 0.257 nan 8.290 nan 0.000 0.550 335 P HA -0.091 nan 4.420 nan 0.000 0.216 335 P C 2.045 179.407 177.300 0.102 0.000 1.153 335 P CA 0.650 63.782 63.100 0.054 0.000 0.858 335 P CB -0.122 31.603 31.700 0.042 0.000 0.789 336 L N 0.199 121.459 121.223 0.061 0.000 2.012 336 L HA -0.163 4.177 4.340 -0.000 0.000 0.210 336 L C 1.825 178.834 176.870 0.233 0.000 1.073 336 L CA 2.052 56.972 54.840 0.134 0.000 0.748 336 L CB -1.158 40.895 42.059 -0.011 0.000 0.891 336 L HN -0.158 nan 8.230 nan 0.000 0.431 337 K N -0.672 119.699 120.400 -0.049 0.000 2.288 337 K HA 0.082 4.402 4.320 -0.000 0.000 0.201 337 K C 1.749 178.485 176.600 0.226 0.000 1.048 337 K CA 0.828 56.935 56.287 -0.300 0.000 0.956 337 K CB -0.210 31.575 32.500 -1.192 0.000 0.746 337 K HN 0.435 nan 8.250 nan 0.000 0.461 338 A N 1.004 123.942 122.820 0.197 0.000 2.238 338 A HA -0.056 4.264 4.320 -0.000 0.000 0.208 338 A C 0.386 178.146 177.584 0.294 0.000 1.177 338 A CA -0.016 52.159 52.037 0.230 0.000 0.804 338 A CB -0.454 18.618 19.000 0.120 0.000 0.823 338 A HN 0.252 nan 8.150 nan 0.000 0.482 339 H N 0.715 119.987 119.070 0.336 0.000 2.848 339 H HA 0.104 4.660 4.556 -0.000 0.000 0.341 339 H C -1.791 173.673 175.328 0.228 0.000 1.060 339 H CA -1.366 54.837 56.048 0.258 0.000 1.444 339 H CB 1.065 30.979 29.762 0.254 0.000 1.446 339 H HN -0.006 nan 8.280 nan 0.000 0.583 340 P HA -0.230 nan 4.420 nan 0.000 0.218 340 P C 1.353 178.777 177.300 0.207 0.000 1.150 340 P CA 1.265 64.371 63.100 0.010 0.000 0.841 340 P CB -0.209 31.400 31.700 -0.153 0.000 0.784 341 F N -1.079 119.033 119.950 0.270 0.000 2.269 341 F HA -0.101 4.426 4.527 -0.000 0.000 0.301 341 F C 1.276 176.954 175.800 -0.204 0.000 1.082 341 F CA 1.240 59.178 58.000 -0.103 0.000 1.360 341 F CB -0.457 38.286 39.000 -0.429 0.000 1.041 341 F HN -0.180 nan 8.300 nan 0.000 0.512 342 F N 0.108 120.185 119.950 0.212 0.000 2.641 342 F HA 0.198 4.725 4.527 -0.000 0.000 0.302 342 F C 1.769 177.603 175.800 0.055 0.000 1.098 342 F CA -0.202 57.844 58.000 0.077 0.000 1.318 342 F CB -1.090 38.173 39.000 0.438 0.000 1.035 342 F HN -0.056 nan 8.300 nan 0.000 0.551 343 E N 1.298 121.597 120.200 0.166 0.000 2.170 343 E HA -0.323 4.027 4.350 -0.000 0.000 0.229 343 E C 1.983 178.626 176.600 0.073 0.000 1.074 343 E CA 2.662 59.130 56.400 0.112 0.000 0.930 343 E CB -0.164 29.558 29.700 0.038 0.000 0.806 343 E HN 0.290 nan 8.360 nan 0.000 0.478 344 S N -0.615 115.083 115.700 -0.004 0.000 2.754 344 S HA 0.150 4.620 4.470 -0.000 0.000 0.223 344 S C 0.212 174.763 174.600 -0.082 0.000 0.951 344 S CA -0.431 57.747 58.200 -0.037 0.000 0.954 344 S CB 0.289 63.451 63.200 -0.064 0.000 0.780 344 S HN 0.062 nan 8.310 nan 0.000 0.509 345 V N 2.232 122.074 119.914 -0.119 0.000 2.546 345 V HA 0.320 4.440 4.120 -0.000 0.000 0.284 345 V C 0.294 176.178 176.094 -0.350 0.000 1.050 345 V CA -0.291 61.794 62.300 -0.359 0.000 0.981 345 V CB 1.383 32.734 31.823 -0.786 0.000 0.990 345 V HN 0.393 nan 8.190 nan 0.000 0.474 346 T N 4.931 119.307 114.554 -0.298 0.000 2.853 346 T HA 0.182 4.532 4.350 -0.000 0.000 0.317 346 T C 0.423 175.025 174.700 -0.163 0.000 1.059 346 T CA -0.147 61.879 62.100 -0.123 0.000 0.954 346 T CB 0.275 69.121 68.868 -0.037 0.000 0.994 346 T HN 0.713 nan 8.240 nan 0.000 0.479 347 W N 1.475 122.784 121.300 0.015 0.000 2.425 347 W HA 0.030 4.689 4.660 -0.000 0.000 0.277 347 W C 2.493 179.025 176.519 0.021 0.000 1.231 347 W CA 0.957 58.305 57.345 0.004 0.000 1.248 347 W CB -0.333 29.125 29.460 -0.004 0.000 1.117 347 W HN 0.809 nan 8.180 nan 0.000 0.568 348 E N 1.595 121.928 120.200 0.222 0.000 2.118 348 E HA -0.223 4.127 4.350 -0.000 0.000 0.195 348 E C 1.170 177.825 176.600 0.092 0.000 0.992 348 E CA 1.735 58.217 56.400 0.137 0.000 0.804 348 E CB -1.074 28.686 29.700 0.099 0.000 0.741 348 E HN 0.465 nan 8.360 nan 0.000 0.458 349 N N -0.479 118.271 118.700 0.083 0.000 2.517 349 N HA 0.188 4.928 4.740 -0.000 0.000 0.285 349 N C 0.994 176.569 175.510 0.108 0.000 1.528 349 N CA -0.021 53.077 53.050 0.079 0.000 0.892 349 N CB -0.274 38.234 38.487 0.034 0.000 1.356 349 N HN 0.342 nan 8.380 nan 0.000 0.495 350 L N 0.643 121.950 121.223 0.141 0.000 2.064 350 L HA -0.295 4.045 4.340 -0.000 0.000 0.216 350 L C 2.370 179.455 176.870 0.358 0.000 1.077 350 L CA 2.437 57.398 54.840 0.202 0.000 0.766 350 L CB -0.653 41.531 42.059 0.208 0.000 0.890 350 L HN 0.564 nan 8.230 nan 0.000 0.435 351 H N -1.525 117.600 119.070 0.092 0.000 2.563 351 H HA -0.039 4.517 4.556 -0.000 0.000 0.272 351 H C 1.643 176.812 175.328 -0.264 0.000 1.005 351 H CA 0.457 56.410 56.048 -0.158 0.000 1.171 351 H CB 0.003 29.526 29.762 -0.398 0.000 1.351 351 H HN 0.444 nan 8.280 nan 0.000 0.602 352 Q N 0.386 120.001 119.800 -0.308 0.000 2.194 352 Q HA 0.167 4.507 4.340 -0.000 0.000 0.214 352 Q C -0.206 175.776 176.000 -0.029 0.000 0.838 352 Q CA -0.216 55.406 55.803 -0.303 0.000 0.972 352 Q CB 0.947 29.494 28.738 -0.318 0.000 1.131 352 Q HN 0.613 nan 8.270 nan 0.000 0.498 353 Q N 0.312 120.199 119.800 0.145 0.000 2.214 353 Q HA 0.299 4.639 4.340 -0.000 0.000 0.251 353 Q C -0.519 175.562 176.000 0.136 0.000 0.936 353 Q CA -0.204 55.686 55.803 0.146 0.000 0.894 353 Q CB 1.528 30.405 28.738 0.231 0.000 1.252 353 Q HN -0.097 nan 8.270 nan 0.000 0.448 354 T N 3.722 118.249 114.554 -0.045 0.000 2.729 354 T HA 0.255 4.605 4.350 -0.000 0.000 0.296 354 T C -2.258 172.172 174.700 -0.450 0.000 0.928 354 T CA -1.178 60.827 62.100 -0.159 0.000 1.045 354 T CB 0.415 69.202 68.868 -0.136 0.000 0.902 354 T HN 0.287 nan 8.240 nan 0.000 0.500 355 P HA 0.178 nan 4.420 nan 0.000 0.269 355 P C -2.308 174.557 177.300 -0.724 0.000 1.209 355 P CA -1.165 61.231 63.100 -1.173 0.000 0.776 355 P CB -0.154 31.070 31.700 -0.792 0.000 0.876 356 P HA 0.131 nan 4.420 nan 0.000 0.271 356 P C -0.307 176.842 177.300 -0.252 0.000 1.216 356 P CA -0.121 62.745 63.100 -0.389 0.000 0.771 356 P CB 0.187 31.691 31.700 -0.326 0.000 0.864 357 K N 4.160 124.443 120.400 -0.195 0.000 2.472 357 K HA 0.045 4.365 4.320 -0.000 0.000 0.280 357 K C 0.474 176.978 176.600 -0.160 0.000 1.028 357 K CA -0.021 56.174 56.287 -0.153 0.000 1.045 357 K CB -0.918 31.511 32.500 -0.119 0.000 0.902 357 K HN 0.558 nan 8.250 nan 0.000 0.478 358 L N 4.323 125.439 121.223 -0.178 0.000 2.600 358 L HA 0.055 4.395 4.340 -0.000 0.000 0.278 358 L C 1.622 178.380 176.870 -0.186 0.000 1.139 358 L CA -0.329 54.357 54.840 -0.257 0.000 0.933 358 L CB -0.321 41.564 42.059 -0.290 0.000 1.266 358 L HN 1.046 nan 8.230 nan 0.000 0.471 359 T N 0.000 114.438 114.554 -0.194 0.000 3.816 359 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 359 T CA 0.000 62.030 62.100 -0.117 0.000 1.349 359 T CB 0.000 68.812 68.868 -0.093 0.000 0.612 359 T HN 0.000 nan 8.240 nan 0.000 0.658