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 3ewk_1_A DATA FIRST_RESID 99 DATA SEQUENCE LVSITDLQGR ILYANDNFCA VSRYGREELV GQDHRIVNSG YHGKAYIRDM DATA SEQUENCE WRTISRGNIW QGEFCNRRKD GTRYWVDSTI VPLMDNAGKP RQYISIRRDI DATA SEQUENCE TAQKEAEAQL ARLKQAMDAN SEMILLTDRA GRIIYANPAL CRFSGMAEGE DATA SEQUENCE LLGQSPSILD SPLADQETLA AMQEALQAGQ PWSGRLLNRR RTGPAPHDAE DATA SEQUENCE DYWAEISTTP IHTDGNGLVG YVQIQHD 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 99 L HA 0.000 nan 4.340 nan 0.000 0.249 99 L C 0.000 176.888 176.870 0.031 0.000 1.165 99 L CA 0.000 54.897 54.840 0.095 0.000 0.813 99 L CB 0.000 42.119 42.059 0.100 0.000 0.961 100 V N 1.763 121.691 119.914 0.023 0.000 2.623 100 V HA 0.666 4.786 4.120 -0.001 0.000 0.304 100 V C -0.468 175.578 176.094 -0.079 0.000 1.054 100 V CA -0.023 62.267 62.300 -0.017 0.000 0.882 100 V CB 1.691 33.538 31.823 0.040 0.000 1.002 100 V HN 0.562 nan 8.190 nan 0.000 0.424 101 S N 5.112 120.752 115.700 -0.101 0.000 2.618 101 S HA 0.873 5.342 4.470 -0.001 0.000 0.277 101 S C -1.214 173.418 174.600 0.052 0.000 1.138 101 S CA -0.802 57.371 58.200 -0.044 0.000 0.844 101 S CB 2.277 65.422 63.200 -0.091 0.000 1.127 101 S HN 0.467 nan 8.310 nan 0.000 0.474 102 I N 1.602 122.248 120.570 0.125 0.000 2.582 102 I HA 0.602 4.771 4.170 -0.001 0.000 0.292 102 I C -0.297 175.922 176.117 0.169 0.000 1.066 102 I CA -0.458 60.933 61.300 0.151 0.000 1.053 102 I CB 2.686 40.789 38.000 0.172 0.000 1.241 102 I HN 1.014 nan 8.210 nan 0.000 0.421 103 T N 0.174 114.830 114.554 0.170 0.000 2.901 103 T HA 0.544 4.894 4.350 -0.001 0.000 0.293 103 T C -0.642 174.144 174.700 0.143 0.000 1.084 103 T CA -0.924 61.286 62.100 0.185 0.000 1.008 103 T CB 1.966 70.981 68.868 0.245 0.000 1.170 103 T HN 0.561 nan 8.240 nan 0.000 0.509 104 D N 0.878 121.353 120.400 0.125 0.000 2.398 104 D HA 0.153 4.792 4.640 -0.001 0.000 0.264 104 D C 1.532 177.912 176.300 0.132 0.000 1.263 104 D CA -0.829 53.214 54.000 0.071 0.000 1.037 104 D CB 0.088 40.923 40.800 0.059 0.000 1.101 104 D HN 0.446 nan 8.370 nan 0.000 0.551 105 L N -1.440 119.824 121.223 0.069 0.000 2.353 105 L HA -0.165 4.175 4.340 -0.001 0.000 0.220 105 L C 1.724 178.808 176.870 0.356 0.000 1.133 105 L CA 1.297 56.244 54.840 0.178 0.000 0.798 105 L CB -0.352 41.748 42.059 0.068 0.000 0.922 105 L HN 0.353 nan 8.230 nan 0.000 0.445 106 Q N -0.994 118.942 119.800 0.226 0.000 2.356 106 Q HA 0.183 4.523 4.340 -0.001 0.000 0.205 106 Q C 1.304 177.457 176.000 0.255 0.000 0.901 106 Q CA 0.702 56.593 55.803 0.147 0.000 0.938 106 Q CB 0.933 29.698 28.738 0.044 0.000 1.081 106 Q HN 0.402 nan 8.270 nan 0.000 0.517 107 G N 0.489 109.517 108.800 0.381 0.000 2.179 107 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.220 107 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.220 107 G C 0.040 175.084 174.900 0.240 0.000 0.990 107 G CA -0.268 45.065 45.100 0.388 0.000 0.646 107 G HN 0.198 nan 8.290 nan 0.000 0.517 108 R N 0.600 121.204 120.500 0.173 0.000 2.347 108 R HA 0.553 4.893 4.340 -0.001 0.000 0.304 108 R C 0.858 177.231 176.300 0.122 0.000 1.072 108 R CA -0.484 55.685 56.100 0.114 0.000 0.980 108 R CB 0.130 30.476 30.300 0.076 0.000 0.986 108 R HN 0.286 nan 8.270 nan 0.000 0.448 109 I N 6.780 127.406 120.570 0.094 0.000 2.587 109 I HA -0.100 4.070 4.170 -0.001 0.000 0.284 109 I C 0.966 177.149 176.117 0.111 0.000 1.134 109 I CA 0.306 61.666 61.300 0.100 0.000 1.410 109 I CB 0.623 38.636 38.000 0.021 0.000 1.392 109 I HN 0.679 nan 8.210 nan 0.000 0.545 110 L N 6.934 128.246 121.223 0.148 0.000 2.408 110 L HA 0.177 4.517 4.340 -0.001 0.000 0.215 110 L C -0.254 176.786 176.870 0.284 0.000 1.081 110 L CA 0.304 55.240 54.840 0.160 0.000 0.840 110 L CB 0.064 42.202 42.059 0.131 0.000 1.002 110 L HN 0.521 nan 8.230 nan 0.000 0.468 111 Y N -0.546 119.801 120.300 0.078 0.000 2.522 111 Y HA 0.530 5.079 4.550 -0.001 0.000 0.326 111 Y C -0.934 175.052 175.900 0.144 0.000 1.198 111 Y CA -0.939 57.217 58.100 0.094 0.000 1.112 111 Y CB 1.390 39.894 38.460 0.072 0.000 1.342 111 Y HN -0.117 nan 8.280 nan 0.000 0.460 112 A N 3.244 125.749 122.820 -0.524 0.000 4.292 112 A HA 0.021 4.340 4.320 -0.001 0.000 0.163 112 A C -0.618 176.423 177.584 -0.906 0.000 2.017 112 A CA 0.093 51.788 52.037 -0.570 0.000 1.489 112 A CB -2.095 16.750 19.000 -0.259 0.000 0.374 112 A HN 1.190 nan 8.150 nan 0.000 0.631 113 N N 0.415 118.760 118.700 -0.592 0.000 2.263 113 N HA 0.219 4.959 4.740 -0.001 0.000 0.239 113 N C 0.402 175.883 175.510 -0.048 0.000 1.317 113 N CA 0.761 53.660 53.050 -0.252 0.000 0.909 113 N CB 0.401 38.871 38.487 -0.027 0.000 1.171 113 N HN 0.173 nan 8.380 nan 0.000 0.492 114 D N -0.374 120.043 120.400 0.029 0.000 2.097 114 D HA -0.102 4.537 4.640 -0.001 0.000 0.197 114 D C 1.298 177.614 176.300 0.026 0.000 0.984 114 D CA 1.193 55.210 54.000 0.028 0.000 0.826 114 D CB -0.548 40.281 40.800 0.048 0.000 0.973 114 D HN 0.529 nan 8.370 nan 0.000 0.460 115 N N 0.553 119.286 118.700 0.056 0.000 2.036 115 N HA -0.183 4.556 4.740 -0.001 0.000 0.195 115 N C 1.562 177.144 175.510 0.120 0.000 1.037 115 N CA 0.553 53.647 53.050 0.074 0.000 0.855 115 N CB -0.679 37.860 38.487 0.087 0.000 1.033 115 N HN 0.107 nan 8.380 nan 0.000 0.423 116 F N 1.567 121.501 119.950 -0.027 0.000 2.091 116 F HA -0.238 4.288 4.527 -0.001 0.000 0.299 116 F C 2.141 177.921 175.800 -0.034 0.000 1.103 116 F CA 0.904 58.890 58.000 -0.023 0.000 1.228 116 F CB -0.894 38.076 39.000 -0.051 0.000 0.984 116 F HN 0.077 nan 8.300 nan 0.000 0.477 117 C N 0.561 119.733 119.300 -0.214 0.000 2.446 117 C HA 0.000 4.460 4.460 -0.001 0.000 0.277 117 C C 3.090 177.985 174.990 -0.158 0.000 1.275 117 C CA 0.854 59.708 59.018 -0.274 0.000 1.727 117 C CB -1.875 25.765 27.740 -0.167 0.000 2.010 117 C HN 0.644 nan 8.230 nan 0.000 0.486 118 A N 0.949 123.719 122.820 -0.084 0.000 1.836 118 A HA -0.192 4.128 4.320 -0.001 0.000 0.215 118 A C 2.437 179.958 177.584 -0.104 0.000 1.214 118 A CA 2.574 54.571 52.037 -0.067 0.000 0.636 118 A CB -1.417 17.567 19.000 -0.026 0.000 0.847 118 A HN 0.629 nan 8.150 nan 0.000 0.451 119 V N 0.912 120.768 119.914 -0.096 0.000 2.332 119 V HA -0.207 3.913 4.120 -0.001 0.000 0.248 119 V C 2.433 178.288 176.094 -0.398 0.000 1.055 119 V CA 3.236 65.419 62.300 -0.196 0.000 1.038 119 V CB -1.003 30.742 31.823 -0.129 0.000 0.651 119 V HN 0.898 nan 8.190 nan 0.000 0.450 120 S N 0.209 115.718 115.700 -0.318 0.000 2.537 120 S HA -0.069 4.400 4.470 -0.001 0.000 0.240 120 S C 1.171 175.682 174.600 -0.149 0.000 0.981 120 S CA 0.635 58.685 58.200 -0.250 0.000 0.948 120 S CB -0.809 62.352 63.200 -0.065 0.000 0.759 120 S HN 0.783 nan 8.310 nan 0.000 0.531 121 R N -0.162 120.217 120.500 -0.202 0.000 3.266 121 R HA -0.199 4.141 4.340 -0.001 0.000 0.245 121 R C -1.282 174.857 176.300 -0.268 0.000 0.941 121 R CA 0.794 56.772 56.100 -0.203 0.000 0.638 121 R CB -2.456 27.722 30.300 -0.204 0.000 1.019 121 R HN 0.609 nan 8.270 nan 0.000 0.462 122 Y N -1.028 119.145 120.300 -0.212 0.000 2.462 122 Y HA 0.475 5.025 4.550 -0.001 0.000 0.346 122 Y C 1.147 176.921 175.900 -0.211 0.000 0.976 122 Y CA -0.472 57.505 58.100 -0.207 0.000 1.044 122 Y CB 2.109 40.408 38.460 -0.269 0.000 1.230 122 Y HN 0.169 nan 8.280 nan 0.000 0.455 123 G N 2.178 110.997 108.800 0.032 0.000 2.390 123 G HA2 0.168 4.127 3.960 -0.001 0.000 0.270 123 G HA3 0.168 4.127 3.960 -0.001 0.000 0.270 123 G C 0.630 175.510 174.900 -0.034 0.000 1.211 123 G CA -0.499 44.591 45.100 -0.016 0.000 0.842 123 G HN 0.897 nan 8.290 nan 0.000 0.519 124 R N 0.545 121.015 120.500 -0.050 0.000 2.204 124 R HA -0.171 4.168 4.340 -0.001 0.000 0.253 124 R C 1.873 178.170 176.300 -0.007 0.000 1.172 124 R CA 2.081 58.158 56.100 -0.038 0.000 0.994 124 R CB 0.066 30.380 30.300 0.022 0.000 0.874 124 R HN 0.786 nan 8.270 nan 0.000 0.462 125 E N -0.869 119.333 120.200 0.004 0.000 2.442 125 E HA -0.090 4.259 4.350 -0.001 0.000 0.195 125 E C 1.072 177.673 176.600 0.003 0.000 1.030 125 E CA 0.506 56.913 56.400 0.012 0.000 0.869 125 E CB 0.304 30.014 29.700 0.016 0.000 0.857 125 E HN 0.545 nan 8.360 nan 0.000 0.505 126 E N 0.502 120.702 120.200 0.001 0.000 2.447 126 E HA 0.051 4.400 4.350 -0.001 0.000 0.195 126 E C 1.786 178.331 176.600 -0.092 0.000 1.028 126 E CA 0.134 56.539 56.400 0.008 0.000 0.876 126 E CB 0.356 30.132 29.700 0.126 0.000 0.885 126 E HN 0.185 nan 8.360 nan 0.000 0.500 127 L N 0.567 121.714 121.223 -0.127 0.000 2.194 127 L HA 0.066 4.406 4.340 -0.001 0.000 0.197 127 L C 0.848 177.663 176.870 -0.093 0.000 1.106 127 L CA 0.040 54.758 54.840 -0.204 0.000 0.785 127 L CB 0.022 41.906 42.059 -0.292 0.000 0.960 127 L HN -0.079 nan 8.230 nan 0.000 0.465 128 V N 1.685 121.584 119.914 -0.024 0.000 2.583 128 V HA 0.019 4.139 4.120 -0.001 0.000 0.302 128 V C 1.248 177.352 176.094 0.017 0.000 1.033 128 V CA 1.516 63.837 62.300 0.036 0.000 1.194 128 V CB -0.232 31.650 31.823 0.098 0.000 0.879 128 V HN 0.764 nan 8.190 nan 0.000 0.482 129 G N 3.399 112.214 108.800 0.026 0.000 2.175 129 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.244 129 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.244 129 G C 0.035 174.937 174.900 0.003 0.000 0.982 129 G CA 0.302 45.413 45.100 0.018 0.000 0.641 129 G HN 0.709 nan 8.290 nan 0.000 0.527 130 Q N 0.724 120.511 119.800 -0.021 0.000 2.205 130 Q HA 0.558 4.898 4.340 -0.001 0.000 0.249 130 Q C -0.106 175.881 176.000 -0.022 0.000 0.948 130 Q CA -0.565 55.212 55.803 -0.042 0.000 0.895 130 Q CB 0.909 29.584 28.738 -0.106 0.000 1.249 130 Q HN 0.244 nan 8.270 nan 0.000 0.458 131 D N 0.019 120.413 120.400 -0.009 0.000 2.382 131 D HA -0.032 4.608 4.640 -0.001 0.000 0.245 131 D C 0.216 176.530 176.300 0.024 0.000 1.120 131 D CA 0.360 54.381 54.000 0.034 0.000 0.890 131 D CB 0.766 41.586 40.800 0.033 0.000 1.201 131 D HN 0.715 nan 8.370 nan 0.000 0.433 132 H N 2.736 121.815 119.070 0.016 0.000 2.521 132 H HA -0.029 4.527 4.556 -0.001 0.000 0.286 132 H C 1.981 177.275 175.328 -0.058 0.000 1.034 132 H CA 0.810 56.842 56.048 -0.026 0.000 1.278 132 H CB 0.366 30.085 29.762 -0.072 0.000 1.386 132 H HN 0.338 nan 8.280 nan 0.000 0.567 133 R N 0.575 121.141 120.500 0.109 0.000 2.261 133 R HA -0.161 4.179 4.340 -0.001 0.000 0.236 133 R C 2.095 178.402 176.300 0.012 0.000 1.141 133 R CA 1.149 57.279 56.100 0.050 0.000 1.001 133 R CB -0.435 29.894 30.300 0.048 0.000 0.866 133 R HN 0.513 nan 8.270 nan 0.000 0.468 134 I N 0.738 121.286 120.570 -0.036 0.000 2.113 134 I HA -0.310 3.860 4.170 -0.001 0.000 0.242 134 I C 1.872 177.962 176.117 -0.045 0.000 1.064 134 I CA 1.960 63.205 61.300 -0.092 0.000 1.320 134 I CB -0.002 37.852 38.000 -0.243 0.000 1.028 134 I HN 0.196 nan 8.210 nan 0.000 0.406 135 V N -1.138 118.766 119.914 -0.018 0.000 3.573 135 V HA 0.038 4.157 4.120 -0.001 0.000 0.270 135 V C 0.907 177.015 176.094 0.024 0.000 1.221 135 V CA 0.328 62.675 62.300 0.078 0.000 1.163 135 V CB -1.796 30.142 31.823 0.192 0.000 0.847 135 V HN 0.488 nan 8.190 nan 0.000 0.468 136 N N 1.227 119.932 118.700 0.009 0.000 2.307 136 N HA 0.046 4.786 4.740 -0.001 0.000 0.230 136 N C 1.138 176.658 175.510 0.016 0.000 1.297 136 N CA 0.976 54.026 53.050 0.000 0.000 0.884 136 N CB 0.803 39.306 38.487 0.027 0.000 1.115 136 N HN 0.489 nan 8.380 nan 0.000 0.436 137 S N -0.178 115.539 115.700 0.029 0.000 2.651 137 S HA 0.316 4.785 4.470 -0.001 0.000 0.259 137 S C 1.262 175.888 174.600 0.045 0.000 1.073 137 S CA 0.340 58.549 58.200 0.014 0.000 1.090 137 S CB 0.383 63.544 63.200 -0.066 0.000 1.042 137 S HN 1.004 nan 8.310 nan 0.000 0.581 138 G N 1.004 109.848 108.800 0.074 0.000 2.258 138 G HA2 -0.419 3.541 3.960 -0.001 0.000 0.233 138 G HA3 -0.419 3.541 3.960 -0.001 0.000 0.233 138 G C 0.562 175.492 174.900 0.050 0.000 1.006 138 G CA 0.452 45.588 45.100 0.060 0.000 0.620 138 G HN 0.538 nan 8.290 nan 0.000 0.511 139 Y N 1.950 122.174 120.300 -0.127 0.000 2.114 139 Y HA -0.009 4.540 4.550 -0.001 0.000 0.282 139 Y C 1.716 177.448 175.900 -0.280 0.000 1.165 139 Y CA 2.275 60.221 58.100 -0.257 0.000 1.148 139 Y CB -0.297 37.874 38.460 -0.482 0.000 0.972 139 Y HN 0.548 nan 8.280 nan 0.000 0.504 140 H N -0.242 118.999 119.070 0.285 0.000 2.582 140 H HA 0.406 4.961 4.556 -0.001 0.000 0.345 140 H C 0.647 176.055 175.328 0.132 0.000 1.104 140 H CA -0.076 56.097 56.048 0.207 0.000 1.390 140 H CB 0.925 30.883 29.762 0.326 0.000 1.461 140 H HN 0.356 nan 8.280 nan 0.000 0.551 141 G N 1.315 110.242 108.800 0.211 0.000 2.572 141 G HA2 0.018 3.977 3.960 -0.001 0.000 0.261 141 G HA3 0.018 3.977 3.960 -0.001 0.000 0.261 141 G C 0.615 175.645 174.900 0.216 0.000 1.197 141 G CA -0.741 44.453 45.100 0.157 0.000 0.870 141 G HN 0.610 nan 8.290 nan 0.000 0.548 142 K N 0.730 121.219 120.400 0.149 0.000 2.280 142 K HA -0.075 4.245 4.320 -0.001 0.000 0.202 142 K C 2.459 179.145 176.600 0.143 0.000 1.047 142 K CA 1.123 57.491 56.287 0.135 0.000 0.942 142 K CB -0.134 32.415 32.500 0.082 0.000 0.739 142 K HN 0.437 nan 8.250 nan 0.000 0.457 143 A N 0.263 123.176 122.820 0.154 0.000 1.970 143 A HA -0.133 4.187 4.320 -0.001 0.000 0.216 143 A C 2.022 179.721 177.584 0.191 0.000 1.170 143 A CA 0.578 52.701 52.037 0.142 0.000 0.645 143 A CB -0.491 18.582 19.000 0.121 0.000 0.816 143 A HN 0.284 nan 8.150 nan 0.000 0.447 144 Y N 0.059 120.424 120.300 0.108 0.000 2.181 144 Y HA -0.180 4.370 4.550 -0.001 0.000 0.288 144 Y C 1.882 177.816 175.900 0.056 0.000 1.146 144 Y CA 1.727 59.891 58.100 0.107 0.000 1.164 144 Y CB -0.194 38.354 38.460 0.146 0.000 0.982 144 Y HN 0.253 nan 8.280 nan 0.000 0.515 145 I N -0.050 120.606 120.570 0.144 0.000 2.233 145 I HA -0.193 3.976 4.170 -0.001 0.000 0.243 145 I C 2.700 178.861 176.117 0.074 0.000 1.093 145 I CA 1.292 62.629 61.300 0.061 0.000 1.380 145 I CB -0.619 37.497 38.000 0.194 0.000 1.067 145 I HN 0.085 nan 8.210 nan 0.000 0.413 146 R N 0.481 121.041 120.500 0.100 0.000 2.081 146 R HA -0.235 4.104 4.340 -0.001 0.000 0.235 146 R C 2.199 178.530 176.300 0.051 0.000 1.131 146 R CA 2.056 58.211 56.100 0.091 0.000 0.960 146 R CB -0.529 29.810 30.300 0.065 0.000 0.856 146 R HN 0.441 nan 8.270 nan 0.000 0.436 147 D N 0.190 120.599 120.400 0.014 0.000 2.117 147 D HA -0.228 4.412 4.640 -0.001 0.000 0.197 147 D C 1.867 178.110 176.300 -0.096 0.000 0.987 147 D CA 1.139 55.140 54.000 0.003 0.000 0.829 147 D CB -0.063 40.767 40.800 0.051 0.000 0.961 147 D HN 0.233 nan 8.370 nan 0.000 0.460 148 M N -0.335 119.046 119.600 -0.365 0.000 2.073 148 M HA -0.190 4.290 4.480 -0.001 0.000 0.258 148 M C 2.045 177.968 176.300 -0.628 0.000 1.070 148 M CA 1.530 56.261 55.300 -0.949 0.000 1.103 148 M CB -1.239 30.468 32.600 -1.488 0.000 1.321 148 M HN 0.210 nan 8.290 nan 0.000 0.405 149 W N 0.271 121.329 121.300 -0.404 0.000 2.418 149 W HA -0.062 4.598 4.660 -0.001 0.000 0.292 149 W C 2.536 178.948 176.519 -0.179 0.000 1.213 149 W CA 0.677 57.841 57.345 -0.302 0.000 1.283 149 W CB -0.283 29.046 29.460 -0.219 0.000 1.119 149 W HN 0.218 nan 8.180 nan 0.000 0.542 150 R N -0.316 120.247 120.500 0.105 0.000 2.148 150 R HA -0.127 4.212 4.340 -0.001 0.000 0.227 150 R C 2.262 178.591 176.300 0.048 0.000 1.103 150 R CA 1.798 57.942 56.100 0.073 0.000 0.983 150 R CB -0.868 29.467 30.300 0.057 0.000 0.874 150 R HN 0.269 nan 8.270 nan 0.000 0.451 151 T N -0.009 114.554 114.554 0.015 0.000 2.852 151 T HA -0.054 4.295 4.350 -0.001 0.000 0.256 151 T C 2.067 176.782 174.700 0.026 0.000 1.038 151 T CA 1.003 63.131 62.100 0.046 0.000 1.141 151 T CB -0.206 68.741 68.868 0.131 0.000 0.869 151 T HN 0.339 nan 8.240 nan 0.000 0.439 152 I N 1.522 122.047 120.570 -0.074 0.000 2.394 152 I HA 0.003 4.173 4.170 -0.001 0.000 0.251 152 I C 2.540 178.717 176.117 0.101 0.000 1.136 152 I CA 1.558 62.803 61.300 -0.091 0.000 1.425 152 I CB -0.773 36.922 38.000 -0.508 0.000 1.079 152 I HN 0.359 nan 8.210 nan 0.000 0.425 153 S N 2.385 118.162 115.700 0.128 0.000 2.461 153 S HA -0.107 4.362 4.470 -0.001 0.000 0.228 153 S C 1.956 176.658 174.600 0.169 0.000 1.005 153 S CA 0.547 58.903 58.200 0.260 0.000 0.942 153 S CB -0.657 62.704 63.200 0.269 0.000 0.776 153 S HN 0.728 nan 8.310 nan 0.000 0.514 154 R N 0.994 121.563 120.500 0.116 0.000 2.404 154 R HA 0.497 4.836 4.340 -0.001 0.000 0.236 154 R C 1.464 177.815 176.300 0.084 0.000 1.044 154 R CA 0.454 56.606 56.100 0.087 0.000 1.133 154 R CB -0.796 29.542 30.300 0.064 0.000 1.142 154 R HN 0.409 nan 8.270 nan 0.000 0.512 155 G N 0.346 109.213 108.800 0.111 0.000 2.336 155 G HA2 -0.317 3.642 3.960 -0.001 0.000 0.233 155 G HA3 -0.317 3.642 3.960 -0.001 0.000 0.233 155 G C -0.277 174.674 174.900 0.085 0.000 1.053 155 G CA -0.048 45.110 45.100 0.097 0.000 0.625 155 G HN 0.454 nan 8.290 nan 0.000 0.511 156 N N 1.866 120.608 118.700 0.070 0.000 2.353 156 N HA 0.193 4.932 4.740 -0.001 0.000 0.248 156 N C 1.064 176.615 175.510 0.069 0.000 1.240 156 N CA 0.389 53.474 53.050 0.059 0.000 0.862 156 N CB 0.388 38.907 38.487 0.054 0.000 1.086 156 N HN 0.483 nan 8.380 nan 0.000 0.453 157 I N 0.832 121.435 120.570 0.054 0.000 2.754 157 I HA -0.019 4.150 4.170 -0.001 0.000 0.285 157 I C 0.438 176.602 176.117 0.079 0.000 1.166 157 I CA 0.001 61.335 61.300 0.056 0.000 1.417 157 I CB 0.269 38.280 38.000 0.019 0.000 1.382 157 I HN 0.508 nan 8.210 nan 0.000 0.588 158 W N 6.168 127.399 121.300 -0.115 0.000 2.689 158 W HA 0.426 5.085 4.660 -0.001 0.000 0.340 158 W C -1.119 175.312 176.519 -0.146 0.000 1.060 158 W CA -0.380 56.873 57.345 -0.155 0.000 1.218 158 W CB 1.296 30.616 29.460 -0.233 0.000 1.410 158 W HN 0.416 nan 8.180 nan 0.000 0.528 159 Q N 3.294 122.390 119.800 -1.173 0.000 2.347 159 Q HA 0.719 5.059 4.340 -0.001 0.000 0.271 159 Q C -0.437 174.474 176.000 -1.814 0.000 1.064 159 Q CA -0.868 54.232 55.803 -1.173 0.000 0.800 159 Q CB 2.572 30.980 28.738 -0.551 0.000 1.304 159 Q HN 0.778 nan 8.270 nan 0.000 0.438 160 G N 1.259 109.222 108.800 -1.396 0.000 2.451 160 G HA2 0.270 4.230 3.960 -0.001 0.000 0.292 160 G HA3 0.270 4.230 3.960 -0.001 0.000 0.292 160 G C -1.613 173.105 174.900 -0.303 0.000 1.427 160 G CA -0.713 43.832 45.100 -0.926 0.000 0.792 160 G HN 0.453 nan 8.290 nan 0.000 0.498 161 E N -0.726 119.436 120.200 -0.062 0.000 2.248 161 E HA 0.624 4.974 4.350 -0.001 0.000 0.272 161 E C -1.327 175.265 176.600 -0.012 0.000 1.008 161 E CA -0.417 56.052 56.400 0.114 0.000 0.856 161 E CB 2.067 31.936 29.700 0.281 0.000 1.120 161 E HN 0.281 nan 8.360 nan 0.000 0.397 162 F N 0.888 121.002 119.950 0.273 0.000 2.539 162 F HA 0.250 4.777 4.527 -0.001 0.000 0.318 162 F C -0.445 175.169 175.800 -0.309 0.000 1.135 162 F CA -0.986 57.052 58.000 0.062 0.000 0.915 162 F CB 1.418 40.405 39.000 -0.021 0.000 1.176 162 F HN 0.399 nan 8.300 nan 0.000 0.440 163 C N 5.686 124.720 119.300 -0.443 0.000 2.303 163 C HA 0.538 4.997 4.460 -0.001 0.000 0.341 163 C C -0.387 174.201 174.990 -0.669 0.000 1.244 163 C CA -0.412 57.750 59.018 -1.426 0.000 1.765 163 C CB -1.311 24.974 27.740 -2.425 0.000 2.379 163 C HN 0.754 nan 8.230 nan 0.000 0.530 164 N N 3.194 121.416 118.700 -0.796 0.000 2.471 164 N HA 0.545 5.285 4.740 -0.001 0.000 0.288 164 N C -0.921 174.323 175.510 -0.444 0.000 1.220 164 N CA -0.572 52.084 53.050 -0.657 0.000 0.893 164 N CB 1.123 39.075 38.487 -0.892 0.000 1.256 164 N HN 0.674 nan 8.380 nan 0.000 0.534 165 R N 0.812 121.271 120.500 -0.068 0.000 2.338 165 R HA 0.322 4.662 4.340 -0.001 0.000 0.317 165 R C 0.874 177.403 176.300 0.382 0.000 0.968 165 R CA -0.384 55.802 56.100 0.144 0.000 0.849 165 R CB 1.076 31.439 30.300 0.104 0.000 1.128 165 R HN 0.503 nan 8.270 nan 0.000 0.448 166 R N 1.911 122.624 120.500 0.356 0.000 2.235 166 R HA -0.078 4.262 4.340 -0.001 0.000 0.213 166 R C 0.850 177.142 176.300 -0.013 0.000 1.059 166 R CA 1.163 57.396 56.100 0.222 0.000 0.997 166 R CB 0.213 30.555 30.300 0.071 0.000 0.884 166 R HN 0.700 nan 8.270 nan 0.000 0.462 167 K N -0.636 119.754 120.400 -0.016 0.000 3.058 167 K HA -0.145 4.174 4.320 -0.001 0.000 0.445 167 K C -0.276 176.254 176.600 -0.116 0.000 0.347 167 K CA 1.112 57.266 56.287 -0.221 0.000 1.973 167 K CB -1.523 30.539 32.500 -0.729 0.000 0.492 167 K HN 0.238 nan 8.250 nan 0.000 0.388 168 D N 0.848 121.181 120.400 -0.112 0.000 2.358 168 D HA 0.167 4.807 4.640 -0.001 0.000 0.241 168 D C 1.114 177.406 176.300 -0.013 0.000 1.094 168 D CA 1.338 55.302 54.000 -0.060 0.000 0.907 168 D CB 0.000 40.763 40.800 -0.063 0.000 0.893 168 D HN 0.727 nan 8.370 nan 0.000 0.528 169 G N -0.074 108.732 108.800 0.010 0.000 2.184 169 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.264 169 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.264 169 G C 0.568 175.501 174.900 0.054 0.000 0.975 169 G CA 0.762 45.886 45.100 0.039 0.000 0.642 169 G HN 0.862 nan 8.290 nan 0.000 0.536 170 T N -0.893 113.696 114.554 0.058 0.000 2.868 170 T HA 0.626 4.976 4.350 -0.001 0.000 0.292 170 T C 0.461 175.238 174.700 0.128 0.000 1.028 170 T CA -0.355 61.791 62.100 0.078 0.000 1.059 170 T CB 1.230 70.137 68.868 0.065 0.000 0.991 170 T HN 0.430 nan 8.240 nan 0.000 0.531 171 R N 1.855 122.424 120.500 0.116 0.000 2.407 171 R HA 0.451 4.791 4.340 -0.001 0.000 0.303 171 R C -0.660 175.755 176.300 0.192 0.000 0.981 171 R CA -0.633 55.517 56.100 0.083 0.000 0.905 171 R CB 0.993 31.280 30.300 -0.023 0.000 1.099 171 R HN 0.904 nan 8.270 nan 0.000 0.459 172 Y N -1.131 119.138 120.300 -0.053 0.000 2.662 172 Y HA 0.725 5.275 4.550 -0.001 0.000 0.335 172 Y C -1.151 174.690 175.900 -0.099 0.000 1.066 172 Y CA -1.438 56.679 58.100 0.028 0.000 1.116 172 Y CB 1.322 39.834 38.460 0.088 0.000 1.308 172 Y HN 0.430 nan 8.280 nan 0.000 0.502 173 W N 0.704 122.092 121.300 0.146 0.000 2.844 173 W HA 0.740 5.399 4.660 -0.001 0.000 0.340 173 W C -1.422 175.182 176.519 0.141 0.000 1.093 173 W CA -0.889 56.483 57.345 0.044 0.000 1.212 173 W CB 2.280 31.750 29.460 0.015 0.000 1.422 173 W HN 0.500 nan 8.180 nan 0.000 0.515 174 V N 1.873 122.023 119.914 0.393 0.000 3.049 174 V HA 0.417 4.536 4.120 -0.001 0.000 0.309 174 V C -1.678 174.590 176.094 0.289 0.000 1.148 174 V CA -0.646 61.846 62.300 0.321 0.000 0.990 174 V CB 2.513 34.512 31.823 0.294 0.000 1.039 174 V HN 0.433 nan 8.190 nan 0.000 0.430 175 D N 2.005 122.524 120.400 0.198 0.000 2.481 175 D HA 0.654 5.293 4.640 -0.001 0.000 0.246 175 D C -0.845 175.512 176.300 0.095 0.000 1.109 175 D CA 0.071 54.139 54.000 0.114 0.000 0.845 175 D CB 1.830 42.668 40.800 0.064 0.000 1.160 175 D HN 0.480 nan 8.370 nan 0.000 0.534 176 S N 1.562 117.310 115.700 0.081 0.000 2.536 176 S HA 0.787 5.256 4.470 -0.001 0.000 0.298 176 S C -0.686 173.938 174.600 0.041 0.000 1.083 176 S CA -0.908 57.377 58.200 0.141 0.000 0.995 176 S CB 1.731 65.169 63.200 0.396 0.000 1.058 176 S HN 0.529 nan 8.310 nan 0.000 0.488 177 T N -0.344 114.250 114.554 0.066 0.000 2.841 177 T HA 0.712 5.062 4.350 -0.001 0.000 0.285 177 T C -0.594 174.173 174.700 0.111 0.000 0.991 177 T CA -0.593 61.534 62.100 0.045 0.000 0.966 177 T CB 0.200 69.064 68.868 -0.007 0.000 0.962 177 T HN 0.487 nan 8.240 nan 0.000 0.438 178 I N 2.878 123.559 120.570 0.185 0.000 2.378 178 I HA 0.571 4.740 4.170 -0.001 0.000 0.291 178 I C -0.662 175.497 176.117 0.070 0.000 0.992 178 I CA -1.315 60.035 61.300 0.082 0.000 1.154 178 I CB 1.973 39.934 38.000 -0.065 0.000 1.315 178 I HN 0.385 nan 8.210 nan 0.000 0.448 179 V N 7.605 127.564 119.914 0.075 0.000 2.540 179 V HA 0.433 4.553 4.120 -0.001 0.000 0.302 179 V C -2.399 173.804 176.094 0.182 0.000 1.035 179 V CA -1.839 60.521 62.300 0.100 0.000 0.873 179 V CB 2.059 33.924 31.823 0.071 0.000 0.992 179 V HN 0.557 nan 8.190 nan 0.000 0.428 180 P HA 0.464 nan 4.420 nan 0.000 0.282 180 P C -1.134 176.208 177.300 0.071 0.000 1.249 180 P CA -0.404 62.832 63.100 0.226 0.000 0.806 180 P CB 0.721 32.571 31.700 0.251 0.000 0.984 181 L N 2.711 123.927 121.223 -0.013 0.000 2.295 181 L HA 0.519 4.859 4.340 -0.001 0.000 0.285 181 L C 0.319 177.154 176.870 -0.059 0.000 1.035 181 L CA -0.722 54.101 54.840 -0.028 0.000 0.806 181 L CB 0.863 42.903 42.059 -0.031 0.000 1.214 181 L HN 0.243 nan 8.230 nan 0.000 0.426 182 M N 1.335 120.918 119.600 -0.028 0.000 2.494 182 M HA 0.303 4.783 4.480 -0.001 0.000 0.300 182 M C 0.300 176.585 176.300 -0.026 0.000 1.189 182 M CA -0.203 55.081 55.300 -0.026 0.000 0.982 182 M CB 0.689 33.286 32.600 -0.005 0.000 1.534 182 M HN 0.460 nan 8.290 nan 0.000 0.488 183 D N 0.766 121.153 120.400 -0.021 0.000 2.228 183 D HA 0.134 4.773 4.640 -0.001 0.000 0.259 183 D C 0.052 176.347 176.300 -0.008 0.000 1.249 183 D CA 0.163 54.154 54.000 -0.015 0.000 0.997 183 D CB -0.159 40.633 40.800 -0.013 0.000 1.151 183 D HN 0.603 nan 8.370 nan 0.000 0.536 184 N N -0.418 118.279 118.700 -0.005 0.000 5.486 184 N HA -0.256 4.484 4.740 -0.001 0.000 0.336 184 N C -0.251 175.257 175.510 -0.003 0.000 0.913 184 N CA 1.100 54.148 53.050 -0.004 0.000 1.317 184 N CB -1.247 37.236 38.487 -0.005 0.000 0.763 184 N HN 0.705 nan 8.380 nan 0.000 0.559 185 A N 0.141 122.960 122.820 -0.002 0.000 2.355 185 A HA 0.148 4.468 4.320 -0.001 0.000 0.309 185 A C 1.525 179.111 177.584 0.002 0.000 0.864 185 A CA 1.137 53.174 52.037 0.001 0.000 1.274 185 A CB -1.188 17.812 19.000 0.001 0.000 0.690 185 A HN 1.251 nan 8.150 nan 0.000 0.335 186 G N 2.982 111.786 108.800 0.005 0.000 2.946 186 G HA2 0.118 4.077 3.960 -0.001 0.000 0.246 186 G HA3 0.118 4.077 3.960 -0.001 0.000 0.246 186 G C 0.427 175.333 174.900 0.010 0.000 0.822 186 G CA 0.332 45.436 45.100 0.008 0.000 1.943 186 G HN 0.764 nan 8.290 nan 0.000 0.580 187 K N 1.008 121.410 120.400 0.003 0.000 2.235 187 K HA 0.334 4.654 4.320 -0.001 0.000 0.266 187 K C -2.498 174.093 176.600 -0.015 0.000 0.980 187 K CA -2.334 53.955 56.287 0.004 0.000 0.849 187 K CB 2.167 34.668 32.500 0.001 0.000 1.098 187 K HN -0.043 nan 8.250 nan 0.000 0.445 188 P HA -0.044 nan 4.420 nan 0.000 0.264 188 P C -0.317 176.891 177.300 -0.155 0.000 1.183 188 P CA 0.410 63.461 63.100 -0.081 0.000 0.763 188 P CB 0.702 32.394 31.700 -0.013 0.000 0.807 189 R N 2.062 122.427 120.500 -0.225 0.000 2.444 189 R HA 0.153 4.493 4.340 -0.001 0.000 0.201 189 R C 0.164 176.301 176.300 -0.272 0.000 0.861 189 R CA 0.359 56.346 56.100 -0.189 0.000 1.034 189 R CB 0.781 31.019 30.300 -0.103 0.000 1.347 189 R HN 0.510 nan 8.270 nan 0.000 0.659 190 Q N -0.909 118.683 119.800 -0.347 0.000 2.615 190 Q HA 0.365 4.705 4.340 -0.001 0.000 0.298 190 Q C -1.722 173.999 176.000 -0.464 0.000 1.023 190 Q CA -0.867 54.730 55.803 -0.344 0.000 0.768 190 Q CB 2.485 31.156 28.738 -0.111 0.000 1.500 190 Q HN 0.080 nan 8.270 nan 0.000 0.441 191 Y N 0.430 120.735 120.300 0.008 0.000 2.373 191 Y HA 0.457 5.007 4.550 -0.001 0.000 0.336 191 Y C -0.697 175.186 175.900 -0.028 0.000 0.979 191 Y CA -1.048 57.031 58.100 -0.035 0.000 1.080 191 Y CB 1.835 40.235 38.460 -0.099 0.000 1.190 191 Y HN 0.373 nan 8.280 nan 0.000 0.446 192 I N 3.008 123.672 120.570 0.157 0.000 2.404 192 I HA 0.341 4.510 4.170 -0.001 0.000 0.293 192 I C -0.691 175.451 176.117 0.042 0.000 0.992 192 I CA -0.141 61.210 61.300 0.086 0.000 1.149 192 I CB 1.646 39.692 38.000 0.077 0.000 1.315 192 I HN 0.524 nan 8.210 nan 0.000 0.446 193 S N 7.940 123.640 115.700 -0.001 0.000 2.530 193 S HA 0.683 5.153 4.470 -0.001 0.000 0.322 193 S C -0.819 173.769 174.600 -0.020 0.000 1.085 193 S CA -0.487 57.691 58.200 -0.036 0.000 1.096 193 S CB 0.413 63.525 63.200 -0.147 0.000 0.988 193 S HN 0.347 nan 8.310 nan 0.000 0.466 194 I N 5.064 125.644 120.570 0.016 0.000 2.362 194 I HA 0.568 4.737 4.170 -0.001 0.000 0.289 194 I C 0.186 176.328 176.117 0.041 0.000 0.994 194 I CA -0.228 61.088 61.300 0.027 0.000 1.158 194 I CB 1.637 39.657 38.000 0.033 0.000 1.315 194 I HN 0.510 nan 8.210 nan 0.000 0.451 195 R N 4.887 125.416 120.500 0.049 0.000 2.574 195 R HA 0.611 4.951 4.340 -0.001 0.000 0.288 195 R C -0.899 175.456 176.300 0.092 0.000 1.004 195 R CA -1.012 55.137 56.100 0.082 0.000 0.895 195 R CB 2.527 32.886 30.300 0.098 0.000 1.191 195 R HN 0.639 nan 8.270 nan 0.000 0.444 196 R N 0.662 121.219 120.500 0.095 0.000 2.407 196 R HA 0.299 4.639 4.340 -0.001 0.000 0.303 196 R C -0.627 175.762 176.300 0.148 0.000 0.981 196 R CA -0.904 55.259 56.100 0.105 0.000 0.905 196 R CB 1.024 31.369 30.300 0.075 0.000 1.099 196 R HN 0.303 nan 8.270 nan 0.000 0.459 197 D N 3.807 124.305 120.400 0.163 0.000 2.502 197 D HA -0.050 4.589 4.640 -0.001 0.000 0.249 197 D C 0.414 176.816 176.300 0.170 0.000 1.188 197 D CA -0.029 54.093 54.000 0.202 0.000 0.890 197 D CB 0.467 41.365 40.800 0.164 0.000 1.140 197 D HN 0.661 nan 8.370 nan 0.000 0.505 198 I N 0.922 121.619 120.570 0.211 0.000 3.517 198 I HA 0.160 4.329 4.170 -0.001 0.000 0.346 198 I C 1.400 177.618 176.117 0.169 0.000 1.510 198 I CA -0.747 60.641 61.300 0.146 0.000 1.090 198 I CB 0.178 38.238 38.000 0.100 0.000 1.506 198 I HN 0.078 nan 8.210 nan 0.000 0.477 199 T N 1.988 116.658 114.554 0.194 0.000 2.634 199 T HA -0.380 3.970 4.350 -0.001 0.000 0.256 199 T C 1.346 176.191 174.700 0.241 0.000 1.131 199 T CA 3.638 65.876 62.100 0.230 0.000 1.149 199 T CB -0.068 68.893 68.868 0.155 0.000 0.849 199 T HN 0.975 nan 8.240 nan 0.000 0.457 200 A N -1.309 121.593 122.820 0.137 0.000 3.569 200 A HA -0.046 4.273 4.320 -0.001 0.000 0.160 200 A C 1.511 179.110 177.584 0.025 0.000 1.298 200 A CA 1.045 53.127 52.037 0.074 0.000 1.175 200 A CB -1.387 17.659 19.000 0.076 0.000 0.815 200 A HN 0.413 nan 8.150 nan 0.000 0.392 201 Q N 0.465 120.269 119.800 0.007 0.000 2.437 201 Q HA -0.046 4.294 4.340 -0.001 0.000 0.210 201 Q C 1.490 177.442 176.000 -0.079 0.000 0.972 201 Q CA 1.647 57.433 55.803 -0.029 0.000 0.903 201 Q CB -0.088 28.633 28.738 -0.029 0.000 0.967 201 Q HN 0.717 nan 8.270 nan 0.000 0.486 202 K N 0.036 120.371 120.400 -0.108 0.000 2.168 202 K HA -0.064 4.255 4.320 -0.001 0.000 0.201 202 K C 1.861 178.367 176.600 -0.156 0.000 1.049 202 K CA 0.749 56.887 56.287 -0.249 0.000 0.974 202 K CB 0.183 32.351 32.500 -0.553 0.000 0.792 202 K HN 0.041 nan 8.250 nan 0.000 0.463 203 E N 1.693 121.866 120.200 -0.046 0.000 2.058 203 E HA -0.107 4.243 4.350 -0.001 0.000 0.194 203 E C 0.876 177.470 176.600 -0.010 0.000 0.997 203 E CA 1.323 57.729 56.400 0.010 0.000 0.801 203 E CB -0.238 29.497 29.700 0.059 0.000 0.746 203 E HN 0.225 nan 8.360 nan 0.000 0.450 204 A N 0.062 122.873 122.820 -0.015 0.000 2.358 204 A HA 0.037 4.357 4.320 -0.001 0.000 0.232 204 A C 1.065 178.629 177.584 -0.033 0.000 1.498 204 A CA 1.040 53.067 52.037 -0.017 0.000 1.400 204 A CB -0.628 18.366 19.000 -0.010 0.000 0.852 204 A HN 0.362 nan 8.150 nan 0.000 0.605 205 E N -2.474 117.700 120.200 -0.043 0.000 2.314 205 E HA 0.122 4.472 4.350 -0.001 0.000 0.216 205 E C 1.545 178.114 176.600 -0.052 0.000 1.048 205 E CA 0.591 56.956 56.400 -0.057 0.000 1.575 205 E CB -0.406 29.238 29.700 -0.094 0.000 3.354 205 E HN 0.477 nan 8.360 nan 0.000 1.075 206 A N 1.071 123.862 122.820 -0.048 0.000 2.067 206 A HA -0.096 4.224 4.320 -0.001 0.000 0.217 206 A C 1.901 179.480 177.584 -0.008 0.000 1.156 206 A CA 0.862 52.884 52.037 -0.024 0.000 0.683 206 A CB -0.057 18.941 19.000 -0.004 0.000 0.808 206 A HN 0.108 nan 8.150 nan 0.000 0.455 207 Q N -0.264 119.530 119.800 -0.011 0.000 1.946 207 Q HA -0.050 4.289 4.340 -0.001 0.000 0.199 207 Q C 2.052 178.042 176.000 -0.017 0.000 0.979 207 Q CA 1.062 56.860 55.803 -0.008 0.000 0.834 207 Q CB -0.964 27.771 28.738 -0.006 0.000 0.899 207 Q HN 0.502 nan 8.270 nan 0.000 0.431 208 L N 1.139 122.348 121.223 -0.023 0.000 2.054 208 L HA -0.288 4.052 4.340 -0.001 0.000 0.220 208 L C 2.377 179.232 176.870 -0.024 0.000 1.081 208 L CA 2.255 57.077 54.840 -0.030 0.000 0.780 208 L CB -1.031 41.011 42.059 -0.028 0.000 0.893 208 L HN 0.266 nan 8.230 nan 0.000 0.438 209 A N -1.141 121.669 122.820 -0.017 0.000 1.902 209 A HA -0.250 4.070 4.320 -0.001 0.000 0.217 209 A C 2.444 180.025 177.584 -0.004 0.000 1.181 209 A CA 1.946 53.978 52.037 -0.008 0.000 0.623 209 A CB -0.499 18.496 19.000 -0.009 0.000 0.818 209 A HN 0.361 nan 8.150 nan 0.000 0.443 210 R N -0.934 119.563 120.500 -0.005 0.000 2.081 210 R HA 0.023 4.362 4.340 -0.001 0.000 0.235 210 R C 2.180 178.476 176.300 -0.007 0.000 1.131 210 R CA 1.349 57.448 56.100 -0.001 0.000 0.960 210 R CB -0.365 29.937 30.300 0.002 0.000 0.856 210 R HN 0.578 nan 8.270 nan 0.000 0.436 211 L N 0.770 121.980 121.223 -0.021 0.000 2.005 211 L HA -0.200 4.139 4.340 -0.001 0.000 0.207 211 L C 2.450 179.288 176.870 -0.053 0.000 1.072 211 L CA 1.595 56.410 54.840 -0.041 0.000 0.744 211 L CB -0.326 41.697 42.059 -0.060 0.000 0.895 211 L HN 0.165 nan 8.230 nan 0.000 0.433 212 K N -0.234 120.135 120.400 -0.052 0.000 2.032 212 K HA -0.314 4.006 4.320 -0.001 0.000 0.209 212 K C 2.116 178.726 176.600 0.016 0.000 1.048 212 K CA 2.081 58.345 56.287 -0.038 0.000 0.927 212 K CB -0.331 32.168 32.500 -0.001 0.000 0.712 212 K HN 0.343 nan 8.250 nan 0.000 0.441 213 Q N -0.007 119.803 119.800 0.017 0.000 2.112 213 Q HA -0.219 4.121 4.340 -0.001 0.000 0.206 213 Q C 1.916 177.935 176.000 0.032 0.000 0.987 213 Q CA 1.879 57.699 55.803 0.028 0.000 0.858 213 Q CB -0.258 28.491 28.738 0.019 0.000 0.905 213 Q HN 0.509 nan 8.270 nan 0.000 0.420 214 A N 0.382 123.213 122.820 0.020 0.000 1.930 214 A HA -0.141 4.178 4.320 -0.001 0.000 0.217 214 A C 2.030 179.641 177.584 0.044 0.000 1.175 214 A CA 1.340 53.392 52.037 0.025 0.000 0.627 214 A CB -0.339 18.668 19.000 0.012 0.000 0.815 214 A HN 0.390 nan 8.150 nan 0.000 0.443 215 M N -0.140 119.484 119.600 0.040 0.000 2.156 215 M HA -0.091 4.388 4.480 -0.001 0.000 0.264 215 M C 1.309 177.708 176.300 0.165 0.000 1.067 215 M CA 1.316 56.666 55.300 0.083 0.000 1.131 215 M CB -1.436 31.133 32.600 -0.052 0.000 1.368 215 M HN 0.295 nan 8.290 nan 0.000 0.416 216 D N 0.667 121.163 120.400 0.160 0.000 2.218 216 D HA -0.046 4.594 4.640 -0.001 0.000 0.204 216 D C 1.734 178.091 176.300 0.095 0.000 0.976 216 D CA 1.229 55.321 54.000 0.154 0.000 0.853 216 D CB -0.012 40.860 40.800 0.119 0.000 0.939 216 D HN 0.330 nan 8.370 nan 0.000 0.481 217 A N 0.088 122.953 122.820 0.075 0.000 2.208 217 A HA -0.036 4.283 4.320 -0.001 0.000 0.209 217 A C 1.022 178.639 177.584 0.056 0.000 1.161 217 A CA -0.192 51.878 52.037 0.054 0.000 0.782 217 A CB -0.624 18.401 19.000 0.042 0.000 0.816 217 A HN 0.196 nan 8.150 nan 0.000 0.477 218 N N 0.287 119.032 118.700 0.075 0.000 2.492 218 N HA 0.127 4.866 4.740 -0.001 0.000 0.262 218 N C 1.059 176.602 175.510 0.055 0.000 1.202 218 N CA 0.512 53.607 53.050 0.074 0.000 0.926 218 N CB 0.463 39.016 38.487 0.109 0.000 1.078 218 N HN 0.231 nan 8.380 nan 0.000 0.454 219 S N 1.559 117.282 115.700 0.038 0.000 2.539 219 S HA 0.039 4.508 4.470 -0.001 0.000 0.221 219 S C 0.392 174.994 174.600 0.003 0.000 0.987 219 S CA -0.489 57.722 58.200 0.019 0.000 0.929 219 S CB 0.091 63.298 63.200 0.012 0.000 0.832 219 S HN 0.718 nan 8.310 nan 0.000 0.492 220 E N 1.313 121.525 120.200 0.020 0.000 2.404 220 E HA 0.206 4.556 4.350 -0.001 0.000 0.261 220 E C -0.503 176.096 176.600 -0.001 0.000 1.074 220 E CA -0.243 56.163 56.400 0.010 0.000 0.917 220 E CB 0.499 30.226 29.700 0.045 0.000 0.965 220 E HN 0.409 nan 8.360 nan 0.000 0.433 221 M N 3.860 123.442 119.600 -0.029 0.000 2.146 221 M HA 0.220 4.699 4.480 -0.001 0.000 0.352 221 M C -0.863 175.420 176.300 -0.029 0.000 1.343 221 M CA -0.135 55.147 55.300 -0.031 0.000 1.115 221 M CB 0.433 33.005 32.600 -0.047 0.000 1.657 221 M HN 0.352 nan 8.290 nan 0.000 0.471 222 I N 5.036 125.577 120.570 -0.049 0.000 2.769 222 I HA 0.567 4.736 4.170 -0.001 0.000 0.298 222 I C -0.784 175.261 176.117 -0.119 0.000 1.128 222 I CA -0.951 60.279 61.300 -0.117 0.000 1.031 222 I CB 2.300 40.225 38.000 -0.126 0.000 1.235 222 I HN 0.589 nan 8.210 nan 0.000 0.423 223 L N 4.769 125.900 121.223 -0.153 0.000 2.376 223 L HA 0.736 5.075 4.340 -0.001 0.000 0.258 223 L C -2.024 174.800 176.870 -0.077 0.000 1.013 223 L CA -0.785 54.002 54.840 -0.089 0.000 0.822 223 L CB 2.453 44.468 42.059 -0.072 0.000 1.388 223 L HN 0.412 nan 8.230 nan 0.000 0.413 224 L N 1.594 122.851 121.223 0.057 0.000 2.334 224 L HA 0.579 4.918 4.340 -0.001 0.000 0.276 224 L C -0.020 176.878 176.870 0.047 0.000 1.014 224 L CA -0.403 54.472 54.840 0.057 0.000 0.815 224 L CB 2.027 44.164 42.059 0.130 0.000 1.268 224 L HN 0.708 nan 8.230 nan 0.000 0.428 225 T N 0.888 115.460 114.554 0.030 0.000 2.856 225 T HA 0.309 4.658 4.350 -0.001 0.000 0.283 225 T C -0.510 174.202 174.700 0.021 0.000 1.008 225 T CA -0.662 61.449 62.100 0.019 0.000 0.997 225 T CB 1.515 70.386 68.868 0.005 0.000 0.992 225 T HN 0.718 nan 8.240 nan 0.000 0.454 226 D N 2.175 122.584 120.400 0.015 0.000 2.414 226 D HA 0.168 4.807 4.640 -0.001 0.000 0.259 226 D C 1.161 177.463 176.300 0.003 0.000 1.269 226 D CA -0.545 53.462 54.000 0.011 0.000 1.028 226 D CB 0.581 41.388 40.800 0.012 0.000 1.093 226 D HN 0.289 nan 8.370 nan 0.000 0.545 227 R N -0.365 120.137 120.500 0.003 0.000 2.200 227 R HA 0.066 4.405 4.340 -0.001 0.000 0.234 227 R C 1.669 177.968 176.300 -0.001 0.000 1.127 227 R CA 1.597 57.698 56.100 0.003 0.000 0.989 227 R CB -0.730 29.575 30.300 0.009 0.000 0.869 227 R HN 0.484 nan 8.270 nan 0.000 0.459 228 A N -0.078 122.740 122.820 -0.003 0.000 2.308 228 A HA 0.420 4.740 4.320 -0.001 0.000 0.217 228 A C 1.370 178.944 177.584 -0.016 0.000 1.216 228 A CA 0.288 52.319 52.037 -0.009 0.000 0.864 228 A CB -0.227 18.770 19.000 -0.006 0.000 0.902 228 A HN 0.351 nan 8.150 nan 0.000 0.499 229 G N -0.214 108.576 108.800 -0.016 0.000 2.160 229 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.251 229 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.251 229 G C 0.133 175.019 174.900 -0.023 0.000 1.008 229 G CA 0.437 45.522 45.100 -0.025 0.000 0.724 229 G HN 0.647 nan 8.290 nan 0.000 0.514 230 R N -0.635 119.857 120.500 -0.013 0.000 2.428 230 R HA 0.620 4.960 4.340 -0.001 0.000 0.294 230 R C 0.927 177.225 176.300 -0.003 0.000 1.000 230 R CA -0.908 55.185 56.100 -0.011 0.000 0.960 230 R CB 1.183 31.477 30.300 -0.008 0.000 1.076 230 R HN 0.273 nan 8.270 nan 0.000 0.475 231 I N 4.957 125.523 120.570 -0.006 0.000 2.664 231 I HA -0.075 4.095 4.170 -0.001 0.000 0.284 231 I C 1.553 177.682 176.117 0.019 0.000 1.154 231 I CA 0.556 61.856 61.300 -0.001 0.000 1.402 231 I CB 0.336 38.324 38.000 -0.020 0.000 1.395 231 I HN 0.718 nan 8.210 nan 0.000 0.545 232 I N 4.894 125.494 120.570 0.049 0.000 3.860 232 I HA 0.223 4.392 4.170 -0.001 0.000 0.319 232 I C -0.078 176.135 176.117 0.160 0.000 1.279 232 I CA 0.034 61.381 61.300 0.078 0.000 1.220 232 I CB 0.233 38.276 38.000 0.070 0.000 1.027 232 I HN 0.528 nan 8.210 nan 0.000 0.428 233 Y N 1.340 121.629 120.300 -0.018 0.000 2.521 233 Y HA 0.656 5.205 4.550 -0.001 0.000 0.326 233 Y C -2.040 173.843 175.900 -0.030 0.000 1.176 233 Y CA -0.974 57.115 58.100 -0.018 0.000 1.079 233 Y CB 1.243 39.696 38.460 -0.011 0.000 1.341 233 Y HN 0.059 nan 8.280 nan 0.000 0.456 234 A N 5.271 127.613 122.820 -0.796 0.000 2.375 234 A HA 0.511 4.830 4.320 -0.001 0.000 0.295 234 A C -1.234 175.851 177.584 -0.831 0.000 1.066 234 A CA -0.815 50.857 52.037 -0.608 0.000 0.722 234 A CB 0.573 19.408 19.000 -0.276 0.000 1.206 234 A HN 0.853 nan 8.150 nan 0.000 0.435 235 N N 2.901 121.231 118.700 -0.617 0.000 2.444 235 N HA 0.261 5.001 4.740 -0.001 0.000 0.255 235 N C -2.180 173.232 175.510 -0.164 0.000 1.255 235 N CA -1.628 51.217 53.050 -0.343 0.000 0.933 235 N CB 0.299 38.783 38.487 -0.006 0.000 1.143 235 N HN 0.148 nan 8.380 nan 0.000 0.453 236 P HA -0.120 nan 4.420 nan 0.000 0.217 236 P C 1.028 178.323 177.300 -0.008 0.000 1.148 236 P CA 2.299 65.380 63.100 -0.033 0.000 0.828 236 P CB -0.078 31.622 31.700 0.001 0.000 0.783 237 A N -0.499 122.321 122.820 0.001 0.000 1.883 237 A HA -0.198 4.121 4.320 -0.001 0.000 0.217 237 A C 2.129 179.734 177.584 0.035 0.000 1.186 237 A CA 1.718 53.763 52.037 0.014 0.000 0.624 237 A CB -1.644 17.356 19.000 -0.000 0.000 0.822 237 A HN 0.191 nan 8.150 nan 0.000 0.444 238 L N -0.174 121.054 121.223 0.009 0.000 2.027 238 L HA -0.132 4.208 4.340 -0.001 0.000 0.206 238 L C 2.464 179.372 176.870 0.063 0.000 1.074 238 L CA 2.213 57.078 54.840 0.041 0.000 0.745 238 L CB -1.120 40.932 42.059 -0.011 0.000 0.898 238 L HN 0.451 nan 8.230 nan 0.000 0.433 239 C N -0.105 119.193 119.300 -0.003 0.000 2.398 239 C HA -0.184 4.275 4.460 -0.001 0.000 0.276 239 C C 2.882 177.882 174.990 0.016 0.000 1.222 239 C CA 1.267 60.279 59.018 -0.010 0.000 1.746 239 C CB -1.127 26.585 27.740 -0.047 0.000 2.039 239 C HN 0.606 nan 8.230 nan 0.000 0.470 240 R N -0.175 120.344 120.500 0.031 0.000 2.082 240 R HA -0.196 4.143 4.340 -0.001 0.000 0.234 240 R C 2.106 178.447 176.300 0.069 0.000 1.136 240 R CA 2.121 58.245 56.100 0.039 0.000 0.935 240 R CB -0.663 29.666 30.300 0.049 0.000 0.842 240 R HN 0.512 nan 8.270 nan 0.000 0.430 241 F N 0.866 120.786 119.950 -0.050 0.000 2.451 241 F HA -0.064 4.462 4.527 -0.001 0.000 0.299 241 F C 2.093 177.863 175.800 -0.049 0.000 1.101 241 F CA 1.197 59.156 58.000 -0.067 0.000 1.436 241 F CB 0.068 39.019 39.000 -0.082 0.000 1.074 241 F HN 0.005 nan 8.300 nan 0.000 0.553 242 S N -0.416 115.307 115.700 0.038 0.000 2.461 242 S HA 0.071 4.541 4.470 -0.001 0.000 0.228 242 S C 1.343 175.896 174.600 -0.078 0.000 1.005 242 S CA 0.631 58.827 58.200 -0.007 0.000 0.942 242 S CB -0.549 62.688 63.200 0.062 0.000 0.776 242 S HN 0.384 nan 8.310 nan 0.000 0.514 243 G N 1.871 110.611 108.800 -0.101 0.000 2.530 243 G HA2 0.523 4.483 3.960 -0.001 0.000 0.313 243 G HA3 0.523 4.483 3.960 -0.001 0.000 0.313 243 G C -0.510 174.358 174.900 -0.053 0.000 0.971 243 G CA -0.363 44.695 45.100 -0.070 0.000 1.237 243 G HN 0.247 nan 8.290 nan 0.000 0.446 244 M N 1.827 121.406 119.600 -0.035 0.000 2.472 244 M HA 0.564 5.044 4.480 -0.001 0.000 0.331 244 M C 0.486 176.765 176.300 -0.035 0.000 1.170 244 M CA -0.648 54.632 55.300 -0.034 0.000 1.009 244 M CB 2.328 34.913 32.600 -0.026 0.000 1.672 244 M HN 0.433 nan 8.290 nan 0.000 0.453 245 A N 1.157 123.955 122.820 -0.037 0.000 2.371 245 A HA 0.157 4.476 4.320 -0.001 0.000 0.257 245 A C 1.011 178.569 177.584 -0.044 0.000 1.089 245 A CA -0.339 51.675 52.037 -0.038 0.000 0.794 245 A CB 0.280 19.259 19.000 -0.033 0.000 1.029 245 A HN 1.044 nan 8.150 nan 0.000 0.488 246 E N 1.967 122.134 120.200 -0.054 0.000 2.097 246 E HA -0.226 4.123 4.350 -0.001 0.000 0.196 246 E C 1.891 178.459 176.600 -0.053 0.000 1.000 246 E CA 1.619 57.975 56.400 -0.073 0.000 0.804 246 E CB -0.270 29.372 29.700 -0.097 0.000 0.740 246 E HN 0.910 nan 8.360 nan 0.000 0.454 247 G N 0.989 109.767 108.800 -0.037 0.000 2.442 247 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.219 247 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.219 247 G C 0.252 175.136 174.900 -0.027 0.000 1.141 247 G CA 0.484 45.568 45.100 -0.027 0.000 0.763 247 G HN 0.345 nan 8.290 nan 0.000 0.554 248 E N 0.367 120.549 120.200 -0.029 0.000 2.265 248 E HA 0.499 4.849 4.350 -0.001 0.000 0.272 248 E C 0.321 176.902 176.600 -0.032 0.000 1.067 248 E CA -0.070 56.313 56.400 -0.028 0.000 0.900 248 E CB 1.036 30.719 29.700 -0.029 0.000 1.017 248 E HN 0.273 nan 8.360 nan 0.000 0.431 249 L N 1.126 122.331 121.223 -0.030 0.000 1.789 249 L HA -0.286 4.054 4.340 -0.001 0.000 0.501 249 L C 1.522 178.373 176.870 -0.032 0.000 0.732 249 L CA 0.253 55.072 54.840 -0.035 0.000 3.042 249 L CB -1.111 40.918 42.059 -0.049 0.000 0.821 249 L HN 0.473 nan 8.230 nan 0.000 0.721 250 L N 0.843 122.048 121.223 -0.030 0.000 1.971 250 L HA -0.159 4.181 4.340 -0.001 0.000 0.215 250 L C 2.452 179.315 176.870 -0.011 0.000 1.072 250 L CA 2.393 57.223 54.840 -0.018 0.000 0.758 250 L CB -0.902 41.152 42.059 -0.010 0.000 0.889 250 L HN 0.568 nan 8.230 nan 0.000 0.433 251 G N -0.567 108.226 108.800 -0.012 0.000 2.574 251 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.220 251 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.220 251 G C 0.765 175.657 174.900 -0.013 0.000 1.173 251 G CA 0.424 45.517 45.100 -0.011 0.000 0.772 251 G HN 0.336 nan 8.290 nan 0.000 0.585 252 Q N 0.364 120.153 119.800 -0.018 0.000 2.479 252 Q HA 0.227 4.567 4.340 -0.001 0.000 0.267 252 Q C 0.677 176.664 176.000 -0.022 0.000 1.071 252 Q CA -0.020 55.770 55.803 -0.021 0.000 0.935 252 Q CB 0.012 28.735 28.738 -0.024 0.000 1.295 252 Q HN 0.246 nan 8.270 nan 0.000 0.476 253 S N 2.155 117.839 115.700 -0.026 0.000 4.257 253 S HA -0.115 4.354 4.470 -0.001 0.000 0.315 253 S C -1.638 172.941 174.600 -0.035 0.000 0.769 253 S CA -0.240 57.940 58.200 -0.034 0.000 1.283 253 S CB -0.031 63.145 63.200 -0.038 0.000 2.039 253 S HN 0.452 nan 8.310 nan 0.000 0.409 254 P HA -0.135 nan 4.420 nan 0.000 0.217 254 P C 1.663 178.941 177.300 -0.037 0.000 1.148 254 P CA 1.560 64.640 63.100 -0.033 0.000 0.828 254 P CB -0.249 31.428 31.700 -0.038 0.000 0.783 255 S N -0.616 115.054 115.700 -0.051 0.000 2.465 255 S HA -0.176 4.294 4.470 -0.001 0.000 0.241 255 S C 1.898 176.471 174.600 -0.045 0.000 1.000 255 S CA 0.683 58.849 58.200 -0.055 0.000 0.964 255 S CB -1.706 61.457 63.200 -0.062 0.000 0.763 255 S HN 0.131 nan 8.310 nan 0.000 0.512 256 I N 0.327 120.875 120.570 -0.036 0.000 2.700 256 I HA -0.072 4.098 4.170 -0.001 0.000 0.261 256 I C 1.654 177.756 176.117 -0.025 0.000 1.219 256 I CA 1.017 62.299 61.300 -0.030 0.000 1.463 256 I CB -0.005 37.979 38.000 -0.026 0.000 1.092 256 I HN 0.347 nan 8.210 nan 0.000 0.452 257 L N -0.377 120.833 121.223 -0.021 0.000 2.416 257 L HA 0.067 4.406 4.340 -0.001 0.000 0.216 257 L C 0.508 177.355 176.870 -0.038 0.000 1.098 257 L CA 0.010 54.848 54.840 -0.003 0.000 0.840 257 L CB -0.349 41.727 42.059 0.029 0.000 0.981 257 L HN 0.089 nan 8.230 nan 0.000 0.462 258 D N 0.269 120.632 120.400 -0.062 0.000 2.382 258 D HA 0.008 4.648 4.640 -0.001 0.000 0.240 258 D C 0.244 176.477 176.300 -0.112 0.000 1.146 258 D CA 0.241 54.179 54.000 -0.104 0.000 0.897 258 D CB 1.092 41.838 40.800 -0.090 0.000 1.197 258 D HN -0.145 nan 8.370 nan 0.000 0.432 259 S N 1.089 116.692 115.700 -0.161 0.000 2.585 259 S HA 0.106 4.576 4.470 -0.001 0.000 0.273 259 S C -1.309 173.227 174.600 -0.108 0.000 1.339 259 S CA -1.313 56.802 58.200 -0.143 0.000 1.028 259 S CB 0.768 63.846 63.200 -0.204 0.000 0.906 259 S HN 0.262 nan 8.310 nan 0.000 0.528 260 P HA -0.080 nan 4.420 nan 0.000 0.221 260 P C 0.966 178.228 177.300 -0.065 0.000 1.145 260 P CA 1.032 64.095 63.100 -0.061 0.000 0.795 260 P CB -0.063 31.608 31.700 -0.047 0.000 0.775 261 L N -1.238 119.932 121.223 -0.087 0.000 2.610 261 L HA 0.096 4.436 4.340 -0.001 0.000 0.232 261 L C 1.456 178.270 176.870 -0.095 0.000 1.149 261 L CA -0.233 54.555 54.840 -0.087 0.000 0.872 261 L CB -0.826 41.172 42.059 -0.102 0.000 0.992 261 L HN -0.122 nan 8.230 nan 0.000 0.447 262 A N 0.084 122.840 122.820 -0.107 0.000 2.386 262 A HA 0.048 4.368 4.320 -0.001 0.000 0.248 262 A C -0.157 177.414 177.584 -0.022 0.000 1.082 262 A CA -0.372 51.607 52.037 -0.097 0.000 0.789 262 A CB 0.045 18.983 19.000 -0.103 0.000 1.025 262 A HN 0.234 nan 8.150 nan 0.000 0.490 263 D N 1.058 121.479 120.400 0.036 0.000 2.349 263 D HA 0.108 4.748 4.640 -0.001 0.000 0.266 263 D C 1.183 177.504 176.300 0.034 0.000 1.293 263 D CA 0.032 54.069 54.000 0.062 0.000 0.926 263 D CB 0.584 41.457 40.800 0.121 0.000 1.090 263 D HN 0.405 nan 8.370 nan 0.000 0.502 264 Q N 2.904 122.711 119.800 0.012 0.000 2.197 264 Q HA -0.240 4.099 4.340 -0.001 0.000 0.207 264 Q C 1.541 177.538 176.000 -0.004 0.000 0.984 264 Q CA 1.261 57.061 55.803 -0.006 0.000 0.869 264 Q CB -0.132 28.600 28.738 -0.010 0.000 0.906 264 Q HN 0.811 nan 8.270 nan 0.000 0.426 265 E N -0.192 120.019 120.200 0.019 0.000 2.216 265 E HA -0.087 4.263 4.350 -0.001 0.000 0.192 265 E C 1.353 177.974 176.600 0.036 0.000 0.988 265 E CA 1.176 57.590 56.400 0.023 0.000 0.834 265 E CB 0.234 29.956 29.700 0.036 0.000 0.772 265 E HN 0.202 nan 8.360 nan 0.000 0.479 266 T N 1.443 116.037 114.554 0.067 0.000 2.735 266 T HA -0.072 4.278 4.350 -0.001 0.000 0.256 266 T C 1.844 176.522 174.700 -0.037 0.000 1.042 266 T CA 0.878 63.052 62.100 0.123 0.000 1.147 266 T CB -0.394 68.607 68.868 0.222 0.000 0.865 266 T HN 0.147 nan 8.240 nan 0.000 0.421 267 L N 0.603 121.792 121.223 -0.057 0.000 2.151 267 L HA -0.278 4.061 4.340 -0.001 0.000 0.215 267 L C 2.573 179.312 176.870 -0.219 0.000 1.084 267 L CA 1.612 56.361 54.840 -0.151 0.000 0.764 267 L CB -0.379 41.628 42.059 -0.087 0.000 0.891 267 L HN 0.320 nan 8.230 nan 0.000 0.435 268 A N -1.244 121.483 122.820 -0.155 0.000 1.903 268 A HA 0.032 4.351 4.320 -0.001 0.000 0.213 268 A C 2.431 179.894 177.584 -0.202 0.000 1.185 268 A CA 1.013 52.963 52.037 -0.145 0.000 0.628 268 A CB -0.670 18.286 19.000 -0.073 0.000 0.830 268 A HN 0.462 nan 8.150 nan 0.000 0.446 269 A N 0.020 122.720 122.820 -0.200 0.000 1.927 269 A HA -0.264 4.055 4.320 -0.001 0.000 0.220 269 A C 2.292 179.439 177.584 -0.729 0.000 1.185 269 A CA 2.247 54.140 52.037 -0.240 0.000 0.639 269 A CB -0.628 18.386 19.000 0.023 0.000 0.820 269 A HN 0.679 nan 8.150 nan 0.000 0.451 270 M N -1.635 117.258 119.600 -1.178 0.000 2.077 270 M HA -0.209 4.271 4.480 -0.001 0.000 0.261 270 M C 2.338 178.265 176.300 -0.621 0.000 1.070 270 M CA 2.423 56.828 55.300 -1.492 0.000 1.125 270 M CB -0.218 31.509 32.600 -1.456 0.000 1.339 270 M HN 0.390 nan 8.290 nan 0.000 0.409 271 Q N 0.888 120.442 119.800 -0.410 0.000 2.077 271 Q HA -0.243 4.097 4.340 -0.001 0.000 0.206 271 Q C 1.919 177.823 176.000 -0.160 0.000 0.989 271 Q CA 2.411 58.080 55.803 -0.224 0.000 0.853 271 Q CB -0.467 28.170 28.738 -0.170 0.000 0.907 271 Q HN 0.617 nan 8.270 nan 0.000 0.418 272 E N -0.851 119.254 120.200 -0.158 0.000 2.077 272 E HA -0.219 4.130 4.350 -0.001 0.000 0.193 272 E C 1.727 178.291 176.600 -0.060 0.000 0.989 272 E CA 1.110 57.456 56.400 -0.090 0.000 0.800 272 E CB -0.139 29.518 29.700 -0.073 0.000 0.746 272 E HN 0.398 nan 8.360 nan 0.000 0.452 273 A N 1.601 124.370 122.820 -0.085 0.000 1.873 273 A HA -0.211 4.109 4.320 -0.001 0.000 0.218 273 A C 2.364 179.955 177.584 0.012 0.000 1.193 273 A CA 1.636 53.680 52.037 0.011 0.000 0.629 273 A CB -0.973 18.084 19.000 0.095 0.000 0.826 273 A HN 0.300 nan 8.150 nan 0.000 0.447 274 L N -0.286 120.918 121.223 -0.033 0.000 1.976 274 L HA -0.363 3.977 4.340 -0.001 0.000 0.223 274 L C 2.910 179.772 176.870 -0.014 0.000 1.081 274 L CA 2.314 57.142 54.840 -0.021 0.000 0.784 274 L CB -0.880 41.150 42.059 -0.049 0.000 0.896 274 L HN 0.671 nan 8.230 nan 0.000 0.438 275 Q N -0.547 119.240 119.800 -0.022 0.000 2.435 275 Q HA 0.044 4.383 4.340 -0.001 0.000 0.207 275 Q C 1.987 177.991 176.000 0.008 0.000 0.956 275 Q CA 0.870 56.667 55.803 -0.010 0.000 0.917 275 Q CB -0.143 28.586 28.738 -0.016 0.000 0.997 275 Q HN 0.505 nan 8.270 nan 0.000 0.497 276 A N 1.611 124.440 122.820 0.016 0.000 2.119 276 A HA 0.188 4.507 4.320 -0.001 0.000 0.216 276 A C 1.271 178.896 177.584 0.069 0.000 1.152 276 A CA 0.618 52.678 52.037 0.038 0.000 0.708 276 A CB -0.241 18.783 19.000 0.039 0.000 0.805 276 A HN 0.357 nan 8.150 nan 0.000 0.460 277 G N -0.069 108.777 108.800 0.076 0.000 2.325 277 G HA2 0.524 4.483 3.960 -0.001 0.000 0.298 277 G HA3 0.524 4.483 3.960 -0.001 0.000 0.298 277 G C -0.524 174.424 174.900 0.080 0.000 1.134 277 G CA -0.259 44.864 45.100 0.039 0.000 0.876 277 G HN 0.188 nan 8.290 nan 0.000 0.452 278 Q N 1.411 121.263 119.800 0.087 0.000 2.423 278 Q HA 0.399 4.739 4.340 -0.001 0.000 0.278 278 Q C -2.623 173.458 176.000 0.135 0.000 1.097 278 Q CA -1.750 54.121 55.803 0.114 0.000 0.809 278 Q CB 3.189 31.995 28.738 0.114 0.000 1.391 278 Q HN 0.390 nan 8.270 nan 0.000 0.428 279 P HA 0.162 nan 4.420 nan 0.000 0.271 279 P C -0.985 176.441 177.300 0.210 0.000 1.216 279 P CA 0.026 63.211 63.100 0.141 0.000 0.776 279 P CB 0.604 32.356 31.700 0.087 0.000 0.881 280 W N 2.704 124.023 121.300 0.032 0.000 3.217 280 W HA 0.477 5.137 4.660 -0.001 0.000 0.323 280 W C -1.483 175.055 176.519 0.031 0.000 1.216 280 W CA -0.072 57.289 57.345 0.028 0.000 1.194 280 W CB 1.868 31.344 29.460 0.026 0.000 1.397 280 W HN 0.549 nan 8.180 nan 0.000 0.537 281 S N 3.147 118.235 115.700 -1.021 0.000 2.550 281 S HA 0.887 5.356 4.470 -0.001 0.000 0.270 281 S C -0.653 172.969 174.600 -1.629 0.000 1.145 281 S CA -0.402 57.127 58.200 -1.119 0.000 0.852 281 S CB 1.545 64.503 63.200 -0.403 0.000 1.119 281 S HN 1.746 nan 8.310 nan 0.000 0.465 282 G N 2.120 110.194 108.800 -1.209 0.000 2.225 282 G HA2 0.459 4.419 3.960 -0.001 0.000 0.184 282 G HA3 0.459 4.419 3.960 -0.001 0.000 0.184 282 G C -0.541 174.320 174.900 -0.065 0.000 2.549 282 G CA -0.328 44.474 45.100 -0.496 0.000 0.925 282 G HN 1.706 nan 8.290 nan 0.000 0.550 283 R N -0.443 120.098 120.500 0.067 0.000 1.560 283 R HA -0.060 4.280 4.340 -0.001 0.000 0.370 283 R C -1.181 175.351 176.300 0.387 0.000 1.301 283 R CA 0.692 56.927 56.100 0.225 0.000 1.302 283 R CB -1.138 29.256 30.300 0.156 0.000 3.629 283 R HN 0.733 nan 8.270 nan 0.000 0.474 284 L N 2.946 124.401 121.223 0.387 0.000 2.434 284 L HA 0.479 4.819 4.340 -0.001 0.000 0.260 284 L C -0.211 176.649 176.870 -0.018 0.000 0.983 284 L CA -1.233 53.748 54.840 0.235 0.000 0.820 284 L CB 2.118 44.265 42.059 0.147 0.000 1.361 284 L HN 0.537 nan 8.230 nan 0.000 0.410 285 L N 3.103 124.090 121.223 -0.393 0.000 2.315 285 L HA 0.299 4.639 4.340 -0.001 0.000 0.283 285 L C -0.625 175.934 176.870 -0.518 0.000 1.089 285 L CA -0.060 54.304 54.840 -0.792 0.000 0.833 285 L CB 0.763 42.273 42.059 -0.915 0.000 1.170 285 L HN 0.660 nan 8.230 nan 0.000 0.442 286 N N 3.809 122.100 118.700 -0.682 0.000 2.477 286 N HA 0.523 5.263 4.740 -0.001 0.000 0.284 286 N C -0.802 174.418 175.510 -0.482 0.000 1.182 286 N CA -0.548 52.162 53.050 -0.566 0.000 0.949 286 N CB 1.545 39.607 38.487 -0.709 0.000 1.204 286 N HN 0.460 nan 8.380 nan 0.000 0.526 287 R N 0.418 120.812 120.500 -0.177 0.000 2.599 287 R HA 0.454 4.794 4.340 -0.001 0.000 0.295 287 R C -0.875 175.482 176.300 0.095 0.000 0.963 287 R CA -0.791 55.290 56.100 -0.032 0.000 0.883 287 R CB 1.146 31.414 30.300 -0.053 0.000 1.171 287 R HN 0.676 nan 8.270 nan 0.000 0.450 288 R N 3.399 123.978 120.500 0.131 0.000 2.562 288 R HA 0.448 4.787 4.340 -0.001 0.000 0.298 288 R C -0.856 175.424 176.300 -0.033 0.000 0.961 288 R CA -0.969 55.144 56.100 0.022 0.000 0.881 288 R CB 1.788 32.002 30.300 -0.144 0.000 1.159 288 R HN 0.479 nan 8.270 nan 0.000 0.450 289 R N 1.169 121.640 120.500 -0.049 0.000 2.522 289 R HA 0.045 4.385 4.340 -0.001 0.000 0.284 289 R C 0.220 176.460 176.300 -0.101 0.000 1.032 289 R CA 0.530 56.593 56.100 -0.061 0.000 1.049 289 R CB 0.602 30.862 30.300 -0.066 0.000 0.956 289 R HN 0.728 nan 8.270 nan 0.000 0.422 290 T N -0.234 114.273 114.554 -0.078 0.000 3.014 290 T HA 0.143 4.492 4.350 -0.001 0.000 0.250 290 T C 1.069 175.671 174.700 -0.163 0.000 1.060 290 T CA 0.397 62.450 62.100 -0.078 0.000 1.040 290 T CB 0.864 69.780 68.868 0.079 0.000 0.971 290 T HN 0.789 nan 8.240 nan 0.000 0.497 291 G N 1.685 110.304 108.800 -0.302 0.000 5.540 291 G HA2 0.277 4.237 3.960 -0.001 0.000 0.197 291 G HA3 0.277 4.237 3.960 -0.001 0.000 0.197 291 G C -1.963 172.719 174.900 -0.364 0.000 0.747 291 G CA -0.546 44.356 45.100 -0.331 0.000 0.706 291 G HN 0.053 nan 8.290 nan 0.000 0.292 292 P HA -0.213 nan 4.420 nan 0.000 0.221 292 P C 1.596 178.805 177.300 -0.151 0.000 1.160 292 P CA 3.202 66.146 63.100 -0.260 0.000 0.933 292 P CB 0.461 32.018 31.700 -0.238 0.000 0.793 293 A N -3.276 119.475 122.820 -0.115 0.000 1.826 293 A HA 0.404 4.724 4.320 -0.001 0.000 0.178 293 A C -1.956 175.696 177.584 0.113 0.000 1.903 293 A CA 0.218 52.166 52.037 -0.147 0.000 1.555 293 A CB -0.742 18.211 19.000 -0.079 0.000 1.241 293 A HN 0.126 nan 8.150 nan 0.000 0.769 294 P HA 0.463 nan 4.420 nan 0.000 0.290 294 P C -0.304 177.061 177.300 0.109 0.000 1.806 294 P CA 0.462 63.628 63.100 0.110 0.000 1.273 294 P CB 0.727 32.450 31.700 0.038 0.000 1.863 295 H N -0.340 118.717 119.070 -0.023 0.000 3.489 295 H HA -0.173 4.382 4.556 -0.001 0.000 0.115 295 H C -0.341 174.972 175.328 -0.025 0.000 0.631 295 H CA 1.790 57.824 56.048 -0.024 0.000 0.687 295 H CB -0.976 28.770 29.762 -0.027 0.000 0.361 295 H HN 0.171 nan 8.280 nan 0.000 0.589 296 D N 0.244 120.735 120.400 0.153 0.000 2.829 296 D HA 0.578 5.218 4.640 -0.001 0.000 0.250 296 D C -0.794 175.646 176.300 0.233 0.000 1.304 296 D CA 1.515 55.680 54.000 0.275 0.000 1.197 296 D CB 1.300 42.160 40.800 0.101 0.000 1.501 296 D HN 1.183 nan 8.370 nan 0.000 0.424 297 A N 0.536 123.427 122.820 0.119 0.000 1.497 297 A HA 0.214 4.533 4.320 -0.001 0.000 0.422 297 A C -0.965 176.637 177.584 0.030 0.000 0.182 297 A CA -0.355 51.712 52.037 0.050 0.000 0.599 297 A CB -1.411 17.609 19.000 0.033 0.000 2.316 297 A HN 0.146 nan 8.150 nan 0.000 0.471 298 E N 1.117 121.334 120.200 0.029 0.000 2.238 298 E HA 0.588 4.938 4.350 -0.001 0.000 0.267 298 E C -0.889 175.761 176.600 0.084 0.000 0.887 298 E CA -0.918 55.508 56.400 0.042 0.000 0.769 298 E CB 1.542 31.264 29.700 0.036 0.000 1.187 298 E HN 0.615 nan 8.360 nan 0.000 0.416 299 D N 1.022 121.450 120.400 0.047 0.000 2.332 299 D HA 0.405 5.044 4.640 -0.001 0.000 0.252 299 D C -0.998 175.359 176.300 0.096 0.000 1.050 299 D CA -0.006 53.981 54.000 -0.023 0.000 0.970 299 D CB 1.069 41.766 40.800 -0.172 0.000 1.141 299 D HN 0.366 nan 8.370 nan 0.000 0.485 300 Y N -3.068 117.172 120.300 -0.100 0.000 2.522 300 Y HA 0.368 4.918 4.550 -0.000 0.000 0.326 300 Y C -1.842 174.015 175.900 -0.072 0.000 1.198 300 Y CA -1.655 56.468 58.100 0.037 0.000 1.112 300 Y CB -0.143 38.505 38.460 0.313 0.000 1.342 300 Y HN 0.295 nan 8.280 nan 0.000 0.460 301 W N 2.904 124.239 121.300 0.057 0.000 2.253 301 W HA 0.631 5.291 4.660 -0.001 0.000 0.322 301 W C 0.095 176.614 176.519 0.000 0.000 1.342 301 W CA 0.281 57.594 57.345 -0.054 0.000 1.218 301 W CB 1.255 30.685 29.460 -0.050 0.000 1.205 301 W HN 0.843 nan 8.180 nan 0.000 0.551 302 A N 3.160 126.108 122.820 0.213 0.000 2.318 302 A HA 0.508 4.827 4.320 -0.001 0.000 0.324 302 A C -0.959 176.743 177.584 0.198 0.000 1.170 302 A CA -0.733 51.438 52.037 0.224 0.000 0.810 302 A CB 1.142 20.234 19.000 0.154 0.000 1.198 302 A HN 0.536 nan 8.150 nan 0.000 0.484 303 E N 2.097 122.381 120.200 0.139 0.000 2.200 303 E HA 0.556 4.906 4.350 -0.001 0.000 0.283 303 E C -1.016 175.646 176.600 0.103 0.000 1.015 303 E CA -0.059 56.393 56.400 0.088 0.000 0.819 303 E CB 0.475 30.194 29.700 0.031 0.000 1.081 303 E HN 0.480 nan 8.360 nan 0.000 0.397 304 I N 3.284 123.921 120.570 0.112 0.000 2.498 304 I HA 0.328 4.498 4.170 -0.001 0.000 0.290 304 I C -0.629 175.575 176.117 0.145 0.000 1.032 304 I CA -0.817 60.592 61.300 0.183 0.000 1.073 304 I CB 2.045 40.257 38.000 0.352 0.000 1.251 304 I HN 0.399 nan 8.210 nan 0.000 0.426 305 S N 3.174 118.960 115.700 0.145 0.000 2.513 305 S HA 0.682 5.152 4.470 -0.001 0.000 0.299 305 S C -0.209 174.511 174.600 0.200 0.000 1.087 305 S CA -0.626 57.652 58.200 0.130 0.000 1.012 305 S CB 2.261 65.512 63.200 0.085 0.000 1.044 305 S HN 0.755 nan 8.310 nan 0.000 0.485 306 T N -0.413 114.285 114.554 0.239 0.000 2.876 306 T HA 0.787 5.136 4.350 -0.001 0.000 0.289 306 T C -0.631 174.180 174.700 0.185 0.000 1.014 306 T CA -0.713 61.518 62.100 0.219 0.000 0.986 306 T CB 1.690 70.693 68.868 0.224 0.000 1.021 306 T HN 0.593 nan 8.240 nan 0.000 0.458 307 T N 1.693 116.354 114.554 0.179 0.000 2.928 307 T HA 0.676 5.025 4.350 -0.001 0.000 0.296 307 T C -3.136 171.619 174.700 0.091 0.000 1.000 307 T CA -1.816 60.360 62.100 0.126 0.000 0.989 307 T CB 1.761 70.688 68.868 0.099 0.000 1.005 307 T HN 0.551 nan 8.240 nan 0.000 0.442 308 P HA 0.523 nan 4.420 nan 0.000 0.278 308 P C -0.787 176.437 177.300 -0.128 0.000 1.238 308 P CA -0.613 62.441 63.100 -0.076 0.000 0.794 308 P CB 0.945 32.558 31.700 -0.146 0.000 0.955 309 I N 2.741 123.195 120.570 -0.193 0.000 2.448 309 I HA 0.217 4.386 4.170 -0.001 0.000 0.281 309 I C 0.045 176.013 176.117 -0.248 0.000 1.027 309 I CA -0.744 60.471 61.300 -0.142 0.000 1.111 309 I CB 0.809 38.790 38.000 -0.031 0.000 1.236 309 I HN 0.345 nan 8.210 nan 0.000 0.452 310 H N 3.424 122.509 119.070 0.025 0.000 2.646 310 H HA 0.360 4.915 4.556 -0.001 0.000 0.325 310 H C 0.627 175.964 175.328 0.015 0.000 1.075 310 H CA -0.207 55.853 56.048 0.020 0.000 1.421 310 H CB 0.794 30.566 29.762 0.017 0.000 1.461 310 H HN 0.570 nan 8.280 nan 0.000 0.525 311 T N -0.567 114.051 114.554 0.107 0.000 2.864 311 T HA 0.269 4.618 4.350 -0.001 0.000 0.276 311 T C 0.092 174.831 174.700 0.065 0.000 1.006 311 T CA -1.192 60.947 62.100 0.066 0.000 0.970 311 T CB 1.114 70.003 68.868 0.036 0.000 1.420 311 T HN 0.381 nan 8.240 nan 0.000 0.601 312 D N -0.066 120.359 120.400 0.042 0.000 2.304 312 D HA 0.487 5.126 4.640 -0.001 0.000 0.247 312 D C 1.071 177.391 176.300 0.032 0.000 1.089 312 D CA 1.012 55.032 54.000 0.034 0.000 0.910 312 D CB 1.047 41.861 40.800 0.023 0.000 1.199 312 D HN 1.142 nan 8.370 nan 0.000 0.426 313 G N 2.180 110.998 108.800 0.030 0.000 2.207 313 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.216 313 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.216 313 G C 0.673 175.592 174.900 0.031 0.000 1.053 313 G CA 0.230 45.345 45.100 0.025 0.000 0.764 313 G HN 0.619 nan 8.290 nan 0.000 0.495 314 N N -2.095 116.629 118.700 0.040 0.000 2.828 314 N HA -0.137 4.602 4.740 -0.001 0.000 0.248 314 N C 1.093 176.640 175.510 0.061 0.000 1.044 314 N CA 2.550 55.629 53.050 0.049 0.000 0.851 314 N CB -1.170 37.337 38.487 0.035 0.000 1.136 314 N HN 1.879 nan 8.380 nan 0.000 0.572 315 G N 0.057 108.892 108.800 0.058 0.000 2.527 315 G HA2 0.467 4.427 3.960 -0.001 0.000 0.248 315 G HA3 0.467 4.427 3.960 -0.001 0.000 0.248 315 G C -0.567 174.363 174.900 0.050 0.000 1.231 315 G CA -0.061 45.066 45.100 0.046 0.000 0.838 315 G HN 0.336 nan 8.290 nan 0.000 0.570 316 L N 1.618 122.852 121.223 0.018 0.000 2.482 316 L HA 0.687 5.027 4.340 -0.001 0.000 0.263 316 L C -0.938 175.917 176.870 -0.026 0.000 0.957 316 L CA -0.599 54.225 54.840 -0.027 0.000 0.836 316 L CB 2.437 44.481 42.059 -0.025 0.000 1.324 316 L HN 0.402 nan 8.230 nan 0.000 0.406 317 V N 2.857 122.743 119.914 -0.047 0.000 2.789 317 V HA 0.841 4.961 4.120 -0.001 0.000 0.311 317 V C 0.153 176.247 176.094 0.000 0.000 1.073 317 V CA -0.363 61.935 62.300 -0.004 0.000 0.921 317 V CB 2.026 33.864 31.823 0.026 0.000 1.009 317 V HN 0.898 nan 8.190 nan 0.000 0.426 318 G N 1.646 110.463 108.800 0.029 0.000 2.368 318 G HA2 0.519 4.479 3.960 -0.001 0.000 0.320 318 G HA3 0.519 4.479 3.960 -0.001 0.000 0.320 318 G C -1.532 173.429 174.900 0.102 0.000 1.158 318 G CA -0.348 44.787 45.100 0.057 0.000 0.912 318 G HN 0.595 nan 8.290 nan 0.000 0.456 319 Y N 3.365 123.681 120.300 0.026 0.000 2.341 319 Y HA 0.532 5.081 4.550 -0.001 0.000 0.340 319 Y C -0.487 175.451 175.900 0.063 0.000 0.997 319 Y CA -0.445 57.682 58.100 0.045 0.000 1.149 319 Y CB 1.510 39.989 38.460 0.031 0.000 1.171 319 Y HN 0.338 nan 8.280 nan 0.000 0.494 320 V N 6.706 126.471 119.914 -0.248 0.000 2.487 320 V HA 0.349 4.469 4.120 -0.001 0.000 0.298 320 V C -0.999 175.024 176.094 -0.117 0.000 1.028 320 V CA -0.905 61.349 62.300 -0.076 0.000 0.860 320 V CB 1.665 33.475 31.823 -0.022 0.000 0.991 320 V HN 0.687 nan 8.190 nan 0.000 0.427 321 Q N 4.990 124.803 119.800 0.021 0.000 2.293 321 Q HA 0.710 5.050 4.340 -0.001 0.000 0.261 321 Q C -1.194 174.844 176.000 0.064 0.000 0.960 321 Q CA -0.520 55.306 55.803 0.038 0.000 0.882 321 Q CB 2.724 31.521 28.738 0.099 0.000 1.275 321 Q HN 0.657 nan 8.270 nan 0.000 0.445 322 I N 2.667 123.266 120.570 0.048 0.000 2.382 322 I HA 0.213 4.382 4.170 -0.001 0.000 0.285 322 I C -0.625 175.523 176.117 0.052 0.000 1.007 322 I CA -0.555 60.792 61.300 0.079 0.000 1.142 322 I CB 1.428 39.488 38.000 0.101 0.000 1.289 322 I HN 0.462 nan 8.210 nan 0.000 0.453 323 Q N 3.405 123.247 119.800 0.070 0.000 2.266 323 Q HA 0.357 4.696 4.340 -0.001 0.000 0.261 323 Q C -0.577 175.493 176.000 0.116 0.000 0.985 323 Q CA -0.893 54.940 55.803 0.050 0.000 0.873 323 Q CB 1.615 30.376 28.738 0.037 0.000 1.306 323 Q HN 0.458 nan 8.270 nan 0.000 0.447 324 H N 1.903 120.971 119.070 -0.003 0.000 2.955 324 H HA 0.012 4.568 4.556 0.000 0.000 0.290 324 H C -0.376 175.023 175.328 0.119 0.000 1.047 324 H CA 0.120 56.224 56.048 0.093 0.000 1.484 324 H CB 0.406 30.142 29.762 -0.043 0.000 1.501 324 H HN 0.595 nan 8.280 nan 0.000 0.521 325 D N 0.000 120.245 120.400 -0.258 0.000 6.856 325 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 325 D CA 0.000 53.902 54.000 -0.163 0.000 0.868 325 D CB 0.000 40.777 40.800 -0.038 0.000 0.688 325 D HN 0.000 nan 8.370 nan 0.000 0.683