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 2xvr_1_B DATA FIRST_RESID 100 DATA SEQUENCE LTADVLIYDI EDAMNHYDVR SEYTSQLGES LAMAADGAVL AEIAGLCNVE DATA SEQUENCE SKYNENIEGL GTATVIETTQ NKAALTDQVA LGKEIIAALT KARAALTKNY DATA SEQUENCE VPAADRVFYC DPDSYSAILA ALMPNAANYA ALIDPEKGSI RNVMGFEVVE DATA SEQUENCE VPHLTAGGAG TAREGTTGQK HVFPANKGEG NVKVAKDNVI GLFMHRSAVG DATA SEQUENCE TVKLRDLALE RARRANFQAD QIIAKYAMGH GGLRPEAAGA VVFKVE 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 100 L HA 0.000 nan 4.340 nan 0.000 0.249 100 L C 0.000 176.895 176.870 0.042 0.000 1.165 100 L CA 0.000 54.874 54.840 0.057 0.000 0.813 100 L CB 0.000 42.103 42.059 0.073 0.000 0.961 101 T N 3.498 118.077 114.554 0.040 0.000 2.864 101 T HA 0.945 5.295 4.350 -0.000 0.000 0.310 101 T C -0.258 174.460 174.700 0.030 0.000 1.040 101 T CA 0.230 62.347 62.100 0.029 0.000 0.977 101 T CB 1.258 70.140 68.868 0.023 0.000 0.976 101 T HN 0.906 nan 8.240 nan 0.000 0.459 102 A N 2.764 125.600 122.820 0.026 0.000 2.588 102 A HA 0.712 5.032 4.320 -0.000 0.000 0.309 102 A C -1.673 175.923 177.584 0.019 0.000 1.173 102 A CA -0.932 51.121 52.037 0.026 0.000 0.631 102 A CB 0.558 19.580 19.000 0.037 0.000 1.364 102 A HN 0.532 nan 8.150 nan 0.000 0.526 103 D N 1.018 121.430 120.400 0.020 0.000 2.350 103 D HA 0.376 5.016 4.640 -0.000 0.000 0.249 103 D C 0.097 176.413 176.300 0.026 0.000 1.119 103 D CA 0.138 54.148 54.000 0.017 0.000 0.886 103 D CB 1.234 42.043 40.800 0.015 0.000 1.195 103 D HN 0.260 nan 8.370 nan 0.000 0.437 104 V N 3.925 123.852 119.914 0.022 0.000 2.266 104 V HA -0.002 4.118 4.120 -0.000 0.000 0.240 104 V C 1.498 177.633 176.094 0.067 0.000 1.225 104 V CA 0.272 62.595 62.300 0.038 0.000 1.237 104 V CB -0.882 30.944 31.823 0.006 0.000 1.343 104 V HN 0.434 nan 8.190 nan 0.000 0.496 105 L N 2.499 123.762 121.223 0.066 0.000 2.316 105 L HA 0.126 4.466 4.340 -0.000 0.000 0.207 105 L C 2.084 178.992 176.870 0.064 0.000 1.070 105 L CA 0.476 55.351 54.840 0.057 0.000 0.820 105 L CB -0.078 42.008 42.059 0.045 0.000 0.992 105 L HN 0.383 nan 8.230 nan 0.000 0.466 106 I N -0.592 120.027 120.570 0.081 0.000 2.353 106 I HA -0.288 3.882 4.170 -0.000 0.000 0.248 106 I C 2.471 178.622 176.117 0.056 0.000 1.119 106 I CA 1.667 63.008 61.300 0.069 0.000 1.417 106 I CB -0.695 37.359 38.000 0.091 0.000 1.078 106 I HN 0.266 nan 8.210 nan 0.000 0.421 107 Y N 2.260 122.544 120.300 -0.027 0.000 2.224 107 Y HA -0.267 4.283 4.550 -0.000 0.000 0.289 107 Y C 2.221 178.092 175.900 -0.049 0.000 1.146 107 Y CA 1.702 59.773 58.100 -0.048 0.000 1.182 107 Y CB -0.102 38.334 38.460 -0.040 0.000 0.983 107 Y HN 0.201 nan 8.280 nan 0.000 0.524 108 D N 0.296 120.744 120.400 0.079 0.000 2.123 108 D HA -0.222 4.418 4.640 -0.000 0.000 0.196 108 D C 2.126 178.374 176.300 -0.086 0.000 0.992 108 D CA 1.795 55.799 54.000 0.007 0.000 0.833 108 D CB -0.365 40.459 40.800 0.040 0.000 0.954 108 D HN 0.510 nan 8.370 nan 0.000 0.455 109 I N 0.425 120.947 120.570 -0.079 0.000 2.876 109 I HA -0.070 4.100 4.170 -0.000 0.000 0.264 109 I C 0.765 176.786 176.117 -0.159 0.000 1.204 109 I CA 0.161 61.402 61.300 -0.098 0.000 1.485 109 I CB 0.345 38.309 38.000 -0.060 0.000 1.103 109 I HN -0.131 nan 8.210 nan 0.000 0.446 110 E N 1.691 121.764 120.200 -0.213 0.000 2.414 110 E HA -0.122 4.228 4.350 -0.000 0.000 0.263 110 E C -0.335 176.064 176.600 -0.335 0.000 1.000 110 E CA -0.193 56.036 56.400 -0.284 0.000 0.914 110 E CB 0.429 29.928 29.700 -0.335 0.000 0.948 110 E HN 0.129 nan 8.360 nan 0.000 0.444 111 D N 2.269 122.501 120.400 -0.280 0.000 2.389 111 D HA 0.259 4.899 4.640 -0.000 0.000 0.247 111 D C -1.287 174.851 176.300 -0.269 0.000 1.128 111 D CA -0.018 53.835 54.000 -0.244 0.000 0.884 111 D CB 0.995 41.673 40.800 -0.202 0.000 1.194 111 D HN 0.434 nan 8.370 nan 0.000 0.441 112 A N 4.300 126.986 122.820 -0.224 0.000 2.317 112 A HA 0.700 5.020 4.320 -0.000 0.000 0.327 112 A C -0.646 176.878 177.584 -0.101 0.000 1.178 112 A CA -0.704 51.222 52.037 -0.184 0.000 0.817 112 A CB 0.938 19.835 19.000 -0.171 0.000 1.189 112 A HN 0.548 nan 8.150 nan 0.000 0.489 113 M N 2.577 122.139 119.600 -0.064 0.000 2.326 113 M HA 0.312 4.792 4.480 -0.000 0.000 0.292 113 M C -0.340 176.000 176.300 0.068 0.000 1.081 113 M CA -0.595 54.710 55.300 0.009 0.000 0.919 113 M CB 2.021 34.629 32.600 0.014 0.000 1.634 113 M HN 0.846 nan 8.290 nan 0.000 0.451 114 N N 0.772 119.525 118.700 0.088 0.000 2.333 114 N HA 0.130 4.870 4.740 -0.000 0.000 0.234 114 N C -0.018 175.659 175.510 0.278 0.000 1.035 114 N CA 0.538 53.710 53.050 0.204 0.000 1.171 114 N CB -0.246 38.302 38.487 0.101 0.000 1.503 114 N HN 0.811 nan 8.380 nan 0.000 0.624 115 H N -0.546 118.580 119.070 0.093 0.000 2.845 115 H HA -0.205 4.351 4.556 -0.000 0.000 0.296 115 H C -0.868 174.504 175.328 0.073 0.000 1.116 115 H CA 0.901 56.975 56.048 0.044 0.000 1.162 115 H CB -2.044 27.757 29.762 0.064 0.000 1.338 115 H HN 0.434 nan 8.280 nan 0.000 0.370 116 Y N -1.292 119.063 120.300 0.092 0.000 2.350 116 Y HA 0.413 4.963 4.550 -0.000 0.000 0.340 116 Y C 0.864 176.799 175.900 0.058 0.000 1.006 116 Y CA -0.941 57.203 58.100 0.073 0.000 1.166 116 Y CB 1.097 39.583 38.460 0.044 0.000 1.168 116 Y HN 0.026 nan 8.280 nan 0.000 0.502 117 D N 3.026 123.499 120.400 0.121 0.000 2.214 117 D HA -0.129 4.511 4.640 -0.000 0.000 0.217 117 D C 1.479 177.872 176.300 0.155 0.000 0.973 117 D CA 1.994 56.035 54.000 0.069 0.000 0.880 117 D CB 0.207 41.044 40.800 0.062 0.000 1.031 117 D HN 0.451 nan 8.370 nan 0.000 0.468 118 V N -3.004 117.023 119.914 0.187 0.000 3.151 118 V HA 0.526 4.646 4.120 -0.000 0.000 0.241 118 V C 0.751 176.973 176.094 0.214 0.000 1.173 118 V CA -0.140 62.276 62.300 0.192 0.000 1.154 118 V CB 0.111 32.020 31.823 0.144 0.000 0.898 118 V HN -0.051 nan 8.190 nan 0.000 0.473 119 R N 0.070 120.711 120.500 0.235 0.000 2.764 119 R HA 0.588 4.928 4.340 -0.000 0.000 0.270 119 R C -0.730 175.686 176.300 0.194 0.000 1.014 119 R CA -0.222 55.976 56.100 0.163 0.000 0.904 119 R CB 1.653 31.993 30.300 0.066 0.000 1.236 119 R HN 0.305 nan 8.270 nan 0.000 0.466 120 S N 0.715 116.484 115.700 0.115 0.000 2.576 120 S HA 0.206 4.676 4.470 -0.000 0.000 0.276 120 S C -0.586 174.107 174.600 0.154 0.000 1.339 120 S CA -0.091 58.208 58.200 0.165 0.000 1.039 120 S CB 0.470 63.746 63.200 0.126 0.000 0.902 120 S HN 0.283 nan 8.310 nan 0.000 0.516 121 E N 2.445 122.748 120.200 0.172 0.000 2.263 121 E HA 0.331 4.681 4.350 -0.000 0.000 0.268 121 E C -1.570 175.089 176.600 0.098 0.000 0.884 121 E CA -0.445 56.027 56.400 0.120 0.000 0.766 121 E CB 1.773 31.515 29.700 0.071 0.000 1.196 121 E HN 0.693 nan 8.360 nan 0.000 0.416 122 Y N -1.255 119.014 120.300 -0.052 0.000 2.524 122 Y HA 0.709 5.259 4.550 -0.000 0.000 0.347 122 Y C -0.592 175.271 175.900 -0.062 0.000 1.005 122 Y CA -1.106 56.944 58.100 -0.082 0.000 1.025 122 Y CB 1.429 39.850 38.460 -0.064 0.000 1.275 122 Y HN 0.215 nan 8.280 nan 0.000 0.460 123 T N 0.481 115.001 114.554 -0.056 0.000 2.786 123 T HA 0.732 5.082 4.350 -0.000 0.000 0.283 123 T C -0.537 174.163 174.700 0.001 0.000 0.992 123 T CA -0.425 61.608 62.100 -0.111 0.000 0.954 123 T CB 0.862 69.679 68.868 -0.084 0.000 0.934 123 T HN 1.072 nan 8.240 nan 0.000 0.440 124 S N 2.580 118.269 115.700 -0.019 0.000 2.634 124 S HA 0.682 5.152 4.470 -0.000 0.000 0.296 124 S C -0.530 174.069 174.600 -0.002 0.000 1.104 124 S CA -1.183 57.042 58.200 0.041 0.000 0.920 124 S CB 1.479 64.758 63.200 0.133 0.000 1.111 124 S HN 1.007 nan 8.310 nan 0.000 0.493 125 Q N 0.498 120.302 119.800 0.007 0.000 2.227 125 Q HA 0.747 5.087 4.340 -0.000 0.000 0.245 125 Q C -1.215 174.782 176.000 -0.005 0.000 0.926 125 Q CA -0.861 54.940 55.803 -0.004 0.000 0.895 125 Q CB 0.577 29.316 28.738 0.001 0.000 1.230 125 Q HN 0.604 nan 8.270 nan 0.000 0.450 126 L N 0.802 122.018 121.223 -0.011 0.000 2.354 126 L HA 0.872 5.212 4.340 -0.000 0.000 0.264 126 L C 0.489 177.356 176.870 -0.005 0.000 1.008 126 L CA -0.074 54.759 54.840 -0.013 0.000 0.819 126 L CB 1.788 43.833 42.059 -0.022 0.000 1.339 126 L HN 1.037 nan 8.230 nan 0.000 0.420 127 G N 0.845 109.644 108.800 -0.001 0.000 2.750 127 G HA2 0.080 4.040 3.960 -0.000 0.000 0.228 127 G HA3 0.080 4.040 3.960 -0.000 0.000 0.228 127 G C -1.028 173.879 174.900 0.012 0.000 1.367 127 G CA 0.009 45.114 45.100 0.008 0.000 0.871 127 G HN 1.013 nan 8.290 nan 0.000 0.560 128 E N -1.625 118.584 120.200 0.015 0.000 2.390 128 E HA 0.563 4.913 4.350 -0.000 0.000 0.280 128 E C -0.950 175.658 176.600 0.013 0.000 0.992 128 E CA -0.333 56.076 56.400 0.015 0.000 0.790 128 E CB 1.376 31.089 29.700 0.021 0.000 1.248 128 E HN 1.215 nan 8.360 nan 0.000 0.447 129 S N 1.790 117.497 115.700 0.011 0.000 2.452 129 S HA 0.507 4.977 4.470 -0.000 0.000 0.284 129 S C -0.534 174.073 174.600 0.012 0.000 1.171 129 S CA -0.529 57.677 58.200 0.010 0.000 1.064 129 S CB 0.040 63.245 63.200 0.008 0.000 0.967 129 S HN 0.420 nan 8.310 nan 0.000 0.484 130 L N 4.171 125.401 121.223 0.012 0.000 2.299 130 L HA 0.995 5.335 4.340 -0.000 0.000 0.268 130 L C -0.251 176.625 176.870 0.010 0.000 1.012 130 L CA -0.347 54.501 54.840 0.012 0.000 0.816 130 L CB 1.803 43.871 42.059 0.014 0.000 1.355 130 L HN 0.832 nan 8.230 nan 0.000 0.457 131 A N 1.825 124.651 122.820 0.010 0.000 2.572 131 A HA 0.905 5.225 4.320 -0.000 0.000 0.295 131 A C -1.463 176.126 177.584 0.008 0.000 1.072 131 A CA -0.368 51.674 52.037 0.009 0.000 0.691 131 A CB 1.700 20.705 19.000 0.008 0.000 1.291 131 A HN 0.725 nan 8.150 nan 0.000 0.404 132 M N 0.116 119.721 119.600 0.007 0.000 2.389 132 M HA 0.790 5.270 4.480 -0.000 0.000 0.291 132 M C -0.881 175.423 176.300 0.006 0.000 1.128 132 M CA -0.229 55.075 55.300 0.007 0.000 0.942 132 M CB 1.556 34.160 32.600 0.007 0.000 1.783 132 M HN 2.281 nan 8.290 nan 0.000 0.501 133 A N 1.555 124.379 122.820 0.005 0.000 2.522 133 A HA 1.004 5.324 4.320 -0.000 0.000 0.291 133 A C -1.926 175.661 177.584 0.004 0.000 1.039 133 A CA -0.224 51.815 52.037 0.005 0.000 0.643 133 A CB 0.699 19.702 19.000 0.004 0.000 1.310 133 A HN 1.998 nan 8.150 nan 0.000 0.436 134 A N -0.272 122.551 122.820 0.004 0.000 2.475 134 A HA 0.812 5.132 4.320 -0.000 0.000 0.281 134 A C -1.212 176.374 177.584 0.003 0.000 1.263 134 A CA -0.453 51.586 52.037 0.004 0.000 0.776 134 A CB 0.739 19.741 19.000 0.003 0.000 1.347 134 A HN 0.729 nan 8.150 nan 0.000 0.443 135 D N -0.582 119.820 120.400 0.003 0.000 2.304 135 D HA 0.549 5.189 4.640 -0.000 0.000 0.247 135 D C 0.690 176.991 176.300 0.003 0.000 1.089 135 D CA 1.870 55.871 54.000 0.003 0.000 0.910 135 D CB 1.257 42.059 40.800 0.003 0.000 1.199 135 D HN 1.274 nan 8.370 nan 0.000 0.426 136 G N 0.339 109.141 108.800 0.002 0.000 2.342 136 G HA2 0.487 4.447 3.960 -0.000 0.000 0.220 136 G HA3 0.487 4.447 3.960 -0.000 0.000 0.220 136 G C -1.501 173.400 174.900 0.002 0.000 1.243 136 G CA -0.134 44.967 45.100 0.002 0.000 1.083 136 G HN 0.977 nan 8.290 nan 0.000 0.500 137 A N -1.737 121.084 122.820 0.002 0.000 2.511 137 A HA 0.810 5.130 4.320 -0.000 0.000 0.292 137 A C -0.515 177.070 177.584 0.002 0.000 1.045 137 A CA 0.570 52.608 52.037 0.002 0.000 0.870 137 A CB 1.267 20.268 19.000 0.002 0.000 1.361 137 A HN 2.203 nan 8.150 nan 0.000 0.396 138 V N 3.280 123.195 119.914 0.002 0.000 3.302 138 V HA 0.769 4.889 4.120 -0.000 0.000 0.316 138 V C -0.836 175.259 176.094 0.002 0.000 1.111 138 V CA -0.753 61.549 62.300 0.002 0.000 1.029 138 V CB 1.632 33.456 31.823 0.002 0.000 1.170 138 V HN 0.793 nan 8.190 nan 0.000 0.452 139 L N 1.679 122.904 121.223 0.003 0.000 2.323 139 L HA 0.666 5.006 4.340 -0.000 0.000 0.265 139 L C 0.135 177.007 176.870 0.003 0.000 1.012 139 L CA -0.630 54.212 54.840 0.003 0.000 0.820 139 L CB 1.218 43.279 42.059 0.003 0.000 1.334 139 L HN 0.744 nan 8.230 nan 0.000 0.427 140 A N 1.433 124.255 122.820 0.003 0.000 2.350 140 A HA 0.556 4.876 4.320 -0.000 0.000 0.293 140 A C -0.079 177.507 177.584 0.004 0.000 1.231 140 A CA -0.130 51.909 52.037 0.003 0.000 0.883 140 A CB -0.165 18.837 19.000 0.004 0.000 1.133 140 A HN 0.743 nan 8.150 nan 0.000 0.533 141 E N 1.384 121.586 120.200 0.004 0.000 2.308 141 E HA 0.604 4.954 4.350 -0.000 0.000 0.275 141 E C -1.570 175.033 176.600 0.004 0.000 0.890 141 E CA -0.533 55.870 56.400 0.004 0.000 0.754 141 E CB 2.330 32.033 29.700 0.004 0.000 1.207 141 E HN 0.569 nan 8.360 nan 0.000 0.426 142 I N 1.206 121.779 120.570 0.005 0.000 3.074 142 I HA 0.708 4.878 4.170 -0.000 0.000 0.310 142 I C -1.533 174.587 176.117 0.005 0.000 1.153 142 I CA -0.646 60.657 61.300 0.005 0.000 0.993 142 I CB 2.065 40.069 38.000 0.005 0.000 1.237 142 I HN 0.661 nan 8.210 nan 0.000 0.443 143 A N 2.352 125.174 122.820 0.005 0.000 2.350 143 A HA 0.983 5.303 4.320 -0.000 0.000 0.318 143 A C -0.568 177.019 177.584 0.005 0.000 1.132 143 A CA -0.142 51.898 52.037 0.005 0.000 0.811 143 A CB 1.512 20.514 19.000 0.004 0.000 1.313 143 A HN 1.277 nan 8.150 nan 0.000 0.454 144 G N 0.475 109.278 108.800 0.005 0.000 1.885 144 G HA2 0.472 4.432 3.960 -0.000 0.000 0.309 144 G HA3 0.472 4.432 3.960 -0.000 0.000 0.309 144 G C -1.294 173.610 174.900 0.006 0.000 1.751 144 G CA -0.419 44.685 45.100 0.006 0.000 0.949 144 G HN 0.715 nan 8.290 nan 0.000 0.564 145 L N 1.539 122.764 121.223 0.004 0.000 2.400 145 L HA 0.698 5.038 4.340 -0.000 0.000 0.264 145 L C 0.757 177.628 176.870 0.002 0.000 1.061 145 L CA -0.338 54.503 54.840 0.003 0.000 0.799 145 L CB 1.603 43.663 42.059 0.001 0.000 1.240 145 L HN 0.574 nan 8.230 nan 0.000 0.461 146 C N 1.546 120.847 119.300 0.001 0.000 2.639 146 C HA 0.319 4.779 4.460 -0.000 0.000 0.360 146 C C 0.483 175.470 174.990 -0.004 0.000 1.351 146 C CA -0.509 58.509 59.018 -0.000 0.000 2.408 146 C CB 0.449 28.189 27.740 0.000 0.000 2.517 146 C HN 0.768 nan 8.230 nan 0.000 0.696 147 N N -0.912 117.784 118.700 -0.007 0.000 2.265 147 N HA 0.655 5.395 4.740 -0.000 0.000 0.300 147 N C -1.590 173.909 175.510 -0.019 0.000 1.148 147 N CA -0.408 52.634 53.050 -0.013 0.000 0.772 147 N CB 1.779 40.257 38.487 -0.014 0.000 1.434 147 N HN 0.514 nan 8.380 nan 0.000 0.481 148 V N 1.445 121.344 119.914 -0.025 0.000 2.555 148 V HA 0.578 4.698 4.120 -0.000 0.000 0.302 148 V C -0.933 175.131 176.094 -0.050 0.000 1.038 148 V CA -0.494 61.785 62.300 -0.034 0.000 0.887 148 V CB 1.325 33.128 31.823 -0.033 0.000 0.991 148 V HN 0.861 nan 8.190 nan 0.000 0.434 149 E N 3.996 124.156 120.200 -0.067 0.000 2.227 149 E HA 0.706 5.056 4.350 -0.000 0.000 0.268 149 E C -1.255 175.249 176.600 -0.159 0.000 0.907 149 E CA -0.841 55.500 56.400 -0.098 0.000 0.786 149 E CB 2.124 31.767 29.700 -0.094 0.000 1.191 149 E HN 0.432 nan 8.360 nan 0.000 0.411 150 S N 2.200 117.797 115.700 -0.173 0.000 2.718 150 S HA 0.290 4.760 4.470 -0.000 0.000 0.294 150 S C -0.677 173.771 174.600 -0.253 0.000 1.157 150 S CA -0.974 57.087 58.200 -0.232 0.000 1.121 150 S CB 0.631 63.746 63.200 -0.141 0.000 1.015 150 S HN 0.332 nan 8.310 nan 0.000 0.479 151 K N 2.009 122.123 120.400 -0.478 0.000 2.110 151 K HA 0.392 4.712 4.320 -0.000 0.000 0.263 151 K C -0.982 175.533 176.600 -0.141 0.000 0.975 151 K CA -0.598 55.492 56.287 -0.328 0.000 0.895 151 K CB 1.620 33.892 32.500 -0.380 0.000 1.060 151 K HN 0.643 nan 8.250 nan 0.000 0.448 152 Y N 1.731 121.983 120.300 -0.080 0.000 2.377 152 Y HA 0.334 4.884 4.550 -0.000 0.000 0.339 152 Y C -0.900 175.038 175.900 0.064 0.000 1.011 152 Y CA -0.758 57.343 58.100 0.002 0.000 1.093 152 Y CB 1.257 39.714 38.460 -0.006 0.000 1.201 152 Y HN 0.446 nan 8.280 nan 0.000 0.455 153 N N 5.030 123.358 118.700 -0.621 0.000 2.491 153 N HA 0.165 4.905 4.740 -0.000 0.000 0.274 153 N C -1.396 173.690 175.510 -0.707 0.000 1.023 153 N CA -0.704 52.057 53.050 -0.481 0.000 0.902 153 N CB 1.647 40.034 38.487 -0.167 0.000 1.267 153 N HN 0.753 nan 8.380 nan 0.000 0.503 154 E N 0.664 120.537 120.200 -0.544 0.000 2.283 154 E HA 0.361 4.711 4.350 -0.000 0.000 0.267 154 E C -0.578 175.964 176.600 -0.097 0.000 1.045 154 E CA -0.805 55.429 56.400 -0.277 0.000 0.884 154 E CB 0.817 30.519 29.700 0.004 0.000 1.106 154 E HN 0.282 nan 8.360 nan 0.000 0.408 155 N N 2.194 120.861 118.700 -0.055 0.000 2.446 155 N HA 0.223 4.963 4.740 -0.000 0.000 0.265 155 N C -1.381 174.117 175.510 -0.021 0.000 0.975 155 N CA -0.656 52.369 53.050 -0.041 0.000 0.928 155 N CB 0.748 39.193 38.487 -0.071 0.000 1.160 155 N HN 0.632 nan 8.380 nan 0.000 0.495 156 I N 2.287 122.844 120.570 -0.022 0.000 2.385 156 I HA 0.263 4.433 4.170 -0.000 0.000 0.294 156 I C -0.095 175.995 176.117 -0.044 0.000 0.988 156 I CA -0.488 60.795 61.300 -0.029 0.000 1.265 156 I CB 1.032 39.010 38.000 -0.037 0.000 1.388 156 I HN 0.628 nan 8.210 nan 0.000 0.480 157 E N 4.893 125.069 120.200 -0.039 0.000 2.289 157 E HA 0.336 4.686 4.350 -0.000 0.000 0.278 157 E C 0.097 176.668 176.600 -0.048 0.000 1.032 157 E CA -0.304 56.070 56.400 -0.043 0.000 0.854 157 E CB 1.216 30.895 29.700 -0.036 0.000 1.046 157 E HN 0.777 nan 8.360 nan 0.000 0.409 158 G N 3.640 112.409 108.800 -0.052 0.000 3.986 158 G HA2 0.356 4.316 3.960 -0.000 0.000 0.343 158 G HA3 0.356 4.316 3.960 -0.000 0.000 0.343 158 G C -0.047 174.830 174.900 -0.038 0.000 1.413 158 G CA -0.324 44.744 45.100 -0.053 0.000 1.143 158 G HN 0.221 nan 8.290 nan 0.000 0.488 159 L N 1.428 122.635 121.223 -0.028 0.000 2.656 159 L HA 0.854 5.194 4.340 -0.000 0.000 0.149 159 L C 1.368 178.232 176.870 -0.009 0.000 1.500 159 L CA 0.753 55.584 54.840 -0.014 0.000 2.484 159 L CB -0.655 41.400 42.059 -0.006 0.000 2.776 159 L HN 0.683 nan 8.230 nan 0.000 0.674 160 G N -1.640 107.161 108.800 0.001 0.000 2.528 160 G HA2 0.274 4.234 3.960 -0.000 0.000 0.681 160 G HA3 0.274 4.234 3.960 -0.000 0.000 0.681 160 G C -0.896 174.010 174.900 0.010 0.000 1.340 160 G CA -0.294 44.808 45.100 0.003 0.000 0.855 160 G HN 0.578 nan 8.290 nan 0.000 0.649 161 T N -0.893 113.666 114.554 0.009 0.000 2.926 161 T HA 1.003 5.353 4.350 -0.000 0.000 0.289 161 T C -0.203 174.491 174.700 -0.010 0.000 1.054 161 T CA 0.560 62.664 62.100 0.006 0.000 1.015 161 T CB 1.685 70.562 68.868 0.015 0.000 1.167 161 T HN 2.343 nan 8.240 nan 0.000 0.526 162 A N 1.671 124.474 122.820 -0.028 0.000 2.442 162 A HA 0.587 4.907 4.320 -0.000 0.000 0.284 162 A C -0.256 177.270 177.584 -0.097 0.000 1.058 162 A CA -0.582 51.425 52.037 -0.050 0.000 0.738 162 A CB 1.451 20.426 19.000 -0.042 0.000 1.242 162 A HN 0.746 nan 8.150 nan 0.000 0.421 163 T N 2.726 117.193 114.554 -0.144 0.000 2.811 163 T HA 0.497 4.847 4.350 -0.000 0.000 0.309 163 T C -0.562 173.858 174.700 -0.467 0.000 1.005 163 T CA -0.048 61.864 62.100 -0.313 0.000 0.955 163 T CB -0.537 68.134 68.868 -0.329 0.000 0.970 163 T HN 0.574 nan 8.240 nan 0.000 0.496 164 V N 7.703 127.406 119.914 -0.351 0.000 2.394 164 V HA 0.443 4.563 4.120 -0.000 0.000 0.282 164 V C 0.707 176.684 176.094 -0.196 0.000 1.031 164 V CA -1.024 61.137 62.300 -0.230 0.000 0.881 164 V CB 1.238 32.992 31.823 -0.115 0.000 0.982 164 V HN 0.861 nan 8.190 nan 0.000 0.451 165 I N 2.596 123.155 120.570 -0.019 0.000 2.779 165 I HA 0.105 4.275 4.170 -0.000 0.000 0.285 165 I C 1.598 177.756 176.117 0.068 0.000 1.134 165 I CA 0.250 61.669 61.300 0.200 0.000 1.398 165 I CB 1.072 39.256 38.000 0.307 0.000 1.404 165 I HN 0.878 nan 8.210 nan 0.000 0.587 166 E N 2.211 122.448 120.200 0.063 0.000 2.110 166 E HA -0.237 4.113 4.350 -0.000 0.000 0.193 166 E C 1.686 178.296 176.600 0.016 0.000 0.988 166 E CA 1.936 58.350 56.400 0.024 0.000 0.804 166 E CB 0.091 29.801 29.700 0.016 0.000 0.745 166 E HN 0.946 nan 8.360 nan 0.000 0.458 167 T N -1.979 112.588 114.554 0.022 0.000 2.708 167 T HA -0.130 4.220 4.350 -0.000 0.000 0.266 167 T C 1.994 176.701 174.700 0.011 0.000 1.037 167 T CA 1.766 63.873 62.100 0.012 0.000 1.146 167 T CB -0.760 68.113 68.868 0.009 0.000 0.865 167 T HN 0.008 nan 8.240 nan 0.000 0.435 168 T N 1.345 115.910 114.554 0.017 0.000 2.904 168 T HA -0.026 4.324 4.350 -0.000 0.000 0.267 168 T C 2.054 176.755 174.700 0.002 0.000 1.059 168 T CA 1.225 63.332 62.100 0.010 0.000 1.137 168 T CB -0.356 68.521 68.868 0.015 0.000 0.879 168 T HN 0.393 nan 8.240 nan 0.000 0.467 169 Q N 1.614 121.414 119.800 -0.000 0.000 2.124 169 Q HA -0.024 4.316 4.340 -0.000 0.000 0.202 169 Q C 1.829 177.825 176.000 -0.007 0.000 0.977 169 Q CA 1.724 57.522 55.803 -0.008 0.000 0.850 169 Q CB -0.312 28.418 28.738 -0.013 0.000 0.901 169 Q HN 0.638 nan 8.270 nan 0.000 0.429 170 N N -0.873 117.825 118.700 -0.003 0.000 2.290 170 N HA -0.051 4.689 4.740 -0.000 0.000 0.179 170 N C 1.405 176.914 175.510 -0.003 0.000 1.016 170 N CA 0.751 53.799 53.050 -0.003 0.000 0.871 170 N CB -0.030 38.455 38.487 -0.002 0.000 0.987 170 N HN 0.098 nan 8.380 nan 0.000 0.431 171 K N 0.781 121.180 120.400 -0.001 0.000 2.025 171 K HA 0.067 4.387 4.320 -0.000 0.000 0.207 171 K C -0.156 176.443 176.600 -0.002 0.000 1.049 171 K CA 0.851 57.137 56.287 -0.001 0.000 0.933 171 K CB 0.109 32.609 32.500 0.000 0.000 0.714 171 K HN 0.094 nan 8.250 nan 0.000 0.438 172 A N -0.076 122.743 122.820 -0.003 0.000 2.285 172 A HA 0.584 4.904 4.320 -0.000 0.000 0.310 172 A C 0.229 177.809 177.584 -0.007 0.000 1.266 172 A CA -0.204 51.830 52.037 -0.004 0.000 0.832 172 A CB 1.426 20.423 19.000 -0.004 0.000 1.163 172 A HN 0.344 nan 8.150 nan 0.000 0.499 173 A N 2.464 125.280 122.820 -0.007 0.000 2.016 173 A HA 0.142 4.462 4.320 -0.000 0.000 0.217 173 A C 1.471 179.049 177.584 -0.010 0.000 1.162 173 A CA 0.919 52.951 52.037 -0.009 0.000 0.662 173 A CB -0.202 18.794 19.000 -0.008 0.000 0.812 173 A HN 0.667 nan 8.150 nan 0.000 0.450 174 L N -0.607 120.611 121.223 -0.009 0.000 2.240 174 L HA -0.048 4.292 4.340 -0.000 0.000 0.211 174 L C 2.470 179.333 176.870 -0.011 0.000 1.106 174 L CA 2.043 56.877 54.840 -0.009 0.000 0.793 174 L CB -2.102 39.953 42.059 -0.007 0.000 0.927 174 L HN 0.413 nan 8.230 nan 0.000 0.446 175 T N -0.831 113.716 114.554 -0.011 0.000 2.977 175 T HA -0.185 4.165 4.350 -0.000 0.000 0.271 175 T C 1.532 176.221 174.700 -0.018 0.000 1.105 175 T CA 1.444 63.536 62.100 -0.013 0.000 1.116 175 T CB 0.019 68.880 68.868 -0.012 0.000 0.878 175 T HN 0.312 nan 8.240 nan 0.000 0.509 176 D N 0.092 120.480 120.400 -0.020 0.000 2.149 176 D HA -0.019 4.621 4.640 -0.000 0.000 0.206 176 D C 2.241 178.527 176.300 -0.023 0.000 0.967 176 D CA 1.027 55.011 54.000 -0.026 0.000 0.848 176 D CB -0.056 40.726 40.800 -0.029 0.000 0.998 176 D HN 0.322 nan 8.370 nan 0.000 0.474 177 Q N -0.345 119.444 119.800 -0.018 0.000 2.167 177 Q HA -0.029 4.311 4.340 -0.000 0.000 0.202 177 Q C 2.249 178.240 176.000 -0.014 0.000 0.970 177 Q CA 0.789 56.583 55.803 -0.015 0.000 0.855 177 Q CB -0.084 28.647 28.738 -0.012 0.000 0.911 177 Q HN 0.196 nan 8.270 nan 0.000 0.438 178 V N 0.489 120.395 119.914 -0.013 0.000 2.427 178 V HA -0.226 3.894 4.120 -0.000 0.000 0.248 178 V C 2.133 178.219 176.094 -0.013 0.000 1.051 178 V CA 1.611 63.904 62.300 -0.012 0.000 1.048 178 V CB -1.050 30.768 31.823 -0.010 0.000 0.666 178 V HN 0.419 nan 8.190 nan 0.000 0.456 179 A N -0.124 122.686 122.820 -0.017 0.000 1.877 179 A HA -0.173 4.147 4.320 -0.000 0.000 0.216 179 A C 2.160 179.733 177.584 -0.018 0.000 1.186 179 A CA 1.844 53.870 52.037 -0.019 0.000 0.620 179 A CB -0.568 18.417 19.000 -0.026 0.000 0.822 179 A HN 0.431 nan 8.150 nan 0.000 0.443 180 L N -0.275 120.936 121.223 -0.019 0.000 2.046 180 L HA -0.082 4.258 4.340 -0.000 0.000 0.208 180 L C 2.727 179.588 176.870 -0.015 0.000 1.077 180 L CA 1.846 56.676 54.840 -0.017 0.000 0.747 180 L CB -0.715 41.334 42.059 -0.017 0.000 0.896 180 L HN 0.424 nan 8.230 nan 0.000 0.432 181 G N -1.431 107.361 108.800 -0.014 0.000 2.448 181 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.218 181 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.218 181 G C 1.719 176.611 174.900 -0.013 0.000 1.135 181 G CA 0.537 45.630 45.100 -0.013 0.000 0.784 181 G HN 0.264 nan 8.290 nan 0.000 0.543 182 K N 1.204 121.596 120.400 -0.013 0.000 2.099 182 K HA -0.023 4.297 4.320 -0.000 0.000 0.203 182 K C 2.474 179.066 176.600 -0.013 0.000 1.047 182 K CA 1.228 57.508 56.287 -0.011 0.000 0.963 182 K CB -0.246 32.248 32.500 -0.010 0.000 0.759 182 K HN 0.483 nan 8.250 nan 0.000 0.451 183 E N 0.774 120.966 120.200 -0.014 0.000 2.204 183 E HA -0.200 4.150 4.350 -0.000 0.000 0.195 183 E C 2.097 178.686 176.600 -0.018 0.000 0.990 183 E CA 0.979 57.370 56.400 -0.014 0.000 0.821 183 E CB -0.458 29.234 29.700 -0.013 0.000 0.750 183 E HN 0.379 nan 8.360 nan 0.000 0.477 184 I N 0.652 121.210 120.570 -0.020 0.000 2.286 184 I HA -0.206 3.964 4.170 -0.000 0.000 0.245 184 I C 2.026 178.124 176.117 -0.033 0.000 1.104 184 I CA 0.751 62.035 61.300 -0.026 0.000 1.397 184 I CB 0.104 38.090 38.000 -0.024 0.000 1.072 184 I HN 0.116 nan 8.210 nan 0.000 0.417 185 I N 1.210 121.764 120.570 -0.027 0.000 2.315 185 I HA -0.183 3.987 4.170 -0.000 0.000 0.248 185 I C 2.815 178.917 176.117 -0.025 0.000 1.117 185 I CA 1.475 62.759 61.300 -0.027 0.000 1.404 185 I CB -1.903 36.086 38.000 -0.019 0.000 1.071 185 I HN 0.242 nan 8.210 nan 0.000 0.419 186 A N 0.831 123.640 122.820 -0.019 0.000 1.972 186 A HA -0.065 4.255 4.320 -0.000 0.000 0.219 186 A C 2.429 180.000 177.584 -0.021 0.000 1.169 186 A CA 1.975 54.003 52.037 -0.015 0.000 0.635 186 A CB -0.524 18.469 19.000 -0.011 0.000 0.810 186 A HN 0.425 nan 8.150 nan 0.000 0.446 187 A N -1.215 121.587 122.820 -0.030 0.000 2.095 187 A HA 0.372 4.691 4.320 -0.000 0.000 0.212 187 A C 1.959 179.510 177.584 -0.055 0.000 1.162 187 A CA 0.471 52.484 52.037 -0.039 0.000 0.753 187 A CB -0.294 18.683 19.000 -0.038 0.000 0.840 187 A HN 0.401 nan 8.150 nan 0.000 0.468 188 L N 0.239 121.425 121.223 -0.061 0.000 2.141 188 L HA -0.136 4.204 4.340 -0.000 0.000 0.209 188 L C 2.913 179.742 176.870 -0.069 0.000 1.094 188 L CA 1.818 56.607 54.840 -0.086 0.000 0.763 188 L CB -0.403 41.602 42.059 -0.089 0.000 0.908 188 L HN 0.628 nan 8.230 nan 0.000 0.437 189 T N -3.845 110.686 114.554 -0.040 0.000 2.985 189 T HA -0.124 4.226 4.350 -0.000 0.000 0.266 189 T C 1.814 176.507 174.700 -0.013 0.000 1.076 189 T CA 0.550 62.639 62.100 -0.018 0.000 1.135 189 T CB -0.101 68.764 68.868 -0.004 0.000 0.890 189 T HN 0.199 nan 8.240 nan 0.000 0.480 190 K N 1.283 121.668 120.400 -0.025 0.000 2.097 190 K HA 0.180 4.500 4.320 -0.000 0.000 0.205 190 K C 2.716 179.293 176.600 -0.038 0.000 1.050 190 K CA 1.083 57.351 56.287 -0.031 0.000 0.938 190 K CB -0.355 32.120 32.500 -0.041 0.000 0.718 190 K HN 0.447 nan 8.250 nan 0.000 0.442 191 A N 1.457 124.248 122.820 -0.049 0.000 1.930 191 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 191 A C 1.990 179.567 177.584 -0.013 0.000 1.175 191 A CA 1.091 53.097 52.037 -0.051 0.000 0.627 191 A CB -0.317 18.623 19.000 -0.100 0.000 0.815 191 A HN 0.183 nan 8.150 nan 0.000 0.443 192 R N -0.409 120.085 120.500 -0.010 0.000 2.091 192 R HA -0.159 4.181 4.340 -0.000 0.000 0.238 192 R C 2.470 178.813 176.300 0.072 0.000 1.136 192 R CA 1.288 57.409 56.100 0.035 0.000 0.959 192 R CB -0.542 29.775 30.300 0.028 0.000 0.856 192 R HN 0.520 nan 8.270 nan 0.000 0.437 193 A N 1.182 124.032 122.820 0.051 0.000 1.917 193 A HA -0.201 4.119 4.320 -0.000 0.000 0.219 193 A C 2.356 179.990 177.584 0.084 0.000 1.182 193 A CA 1.980 54.055 52.037 0.063 0.000 0.633 193 A CB -0.650 18.368 19.000 0.029 0.000 0.819 193 A HN 0.444 nan 8.150 nan 0.000 0.448 194 A N -0.678 122.180 122.820 0.063 0.000 1.897 194 A HA 0.114 4.434 4.320 -0.000 0.000 0.215 194 A C 2.154 179.910 177.584 0.288 0.000 1.181 194 A CA 1.276 53.380 52.037 0.111 0.000 0.620 194 A CB -0.510 18.506 19.000 0.027 0.000 0.821 194 A HN 0.449 nan 8.150 nan 0.000 0.443 195 L N 0.026 121.368 121.223 0.199 0.000 2.056 195 L HA -0.150 4.190 4.340 -0.000 0.000 0.207 195 L C 2.944 179.976 176.870 0.270 0.000 1.078 195 L CA 1.793 56.742 54.840 0.182 0.000 0.749 195 L CB -0.837 41.308 42.059 0.143 0.000 0.901 195 L HN 0.671 nan 8.230 nan 0.000 0.433 196 T N -0.854 113.857 114.554 0.262 0.000 2.925 196 T HA -0.023 4.327 4.350 -0.000 0.000 0.232 196 T C 0.486 175.384 174.700 0.331 0.000 1.055 196 T CA 0.619 62.879 62.100 0.268 0.000 1.419 196 T CB -0.067 68.909 68.868 0.181 0.000 1.094 196 T HN 0.305 nan 8.240 nan 0.000 0.423 197 K N 0.605 121.134 120.400 0.216 0.000 2.265 197 K HA 0.353 4.673 4.320 -0.000 0.000 0.320 197 K C -1.626 175.059 176.600 0.141 0.000 1.661 197 K CA -0.574 55.794 56.287 0.134 0.000 0.952 197 K CB -0.375 32.160 32.500 0.058 0.000 1.415 197 K HN 0.290 nan 8.250 nan 0.000 0.449 198 N N 0.862 119.640 118.700 0.131 0.000 2.972 198 N HA 0.307 5.047 4.740 -0.000 0.000 0.262 198 N C -1.712 173.886 175.510 0.147 0.000 1.478 198 N CA -0.679 52.457 53.050 0.144 0.000 0.841 198 N CB 1.099 39.662 38.487 0.126 0.000 1.512 198 N HN 0.334 nan 8.380 nan 0.000 0.548 199 Y N 0.903 121.223 120.300 0.035 0.000 2.328 199 Y HA 0.449 4.999 4.550 -0.000 0.000 0.337 199 Y C -0.309 175.594 175.900 0.004 0.000 1.008 199 Y CA -0.437 57.670 58.100 0.013 0.000 1.129 199 Y CB 0.965 39.436 38.460 0.018 0.000 1.185 199 Y HN 0.144 nan 8.280 nan 0.000 0.476 200 V N 9.447 129.168 119.914 -0.322 0.000 2.398 200 V HA 0.368 4.488 4.120 -0.000 0.000 0.286 200 V C -2.011 173.963 176.094 -0.202 0.000 1.026 200 V CA -2.273 59.913 62.300 -0.190 0.000 0.868 200 V CB 1.718 33.433 31.823 -0.180 0.000 0.982 200 V HN 0.802 nan 8.190 nan 0.000 0.443 201 P HA 0.022 nan 4.420 nan 0.000 0.215 201 P C 0.336 177.612 177.300 -0.039 0.000 1.153 201 P CA 1.271 64.374 63.100 0.005 0.000 0.853 201 P CB 0.034 31.751 31.700 0.029 0.000 0.788 202 A N 0.029 122.813 122.820 -0.060 0.000 2.407 202 A HA 0.485 4.805 4.320 -0.000 0.000 0.248 202 A C 0.558 178.076 177.584 -0.111 0.000 1.082 202 A CA 0.024 52.022 52.037 -0.066 0.000 0.785 202 A CB -0.244 18.723 19.000 -0.056 0.000 1.020 202 A HN 0.177 nan 8.150 nan 0.000 0.489 203 A N 3.103 125.867 122.820 -0.093 0.000 2.899 203 A HA 0.374 4.694 4.320 -0.000 0.000 0.287 203 A C 0.110 177.618 177.584 -0.126 0.000 1.715 203 A CA -0.160 51.807 52.037 -0.117 0.000 1.393 203 A CB -0.681 18.274 19.000 -0.075 0.000 1.070 203 A HN 0.822 nan 8.150 nan 0.000 0.587 204 D N 0.521 120.819 120.400 -0.170 0.000 2.588 204 D HA 0.351 4.991 4.640 -0.000 0.000 0.268 204 D C -0.080 176.074 176.300 -0.244 0.000 1.176 204 D CA -0.622 53.277 54.000 -0.167 0.000 1.080 204 D CB 0.749 41.462 40.800 -0.145 0.000 1.186 204 D HN 0.328 nan 8.370 nan 0.000 0.619 205 R N -0.092 120.247 120.500 -0.268 0.000 2.489 205 R HA 0.263 4.603 4.340 -0.000 0.000 0.287 205 R C -0.586 175.315 176.300 -0.665 0.000 1.053 205 R CA 0.060 55.846 56.100 -0.523 0.000 1.036 205 R CB 0.328 30.367 30.300 -0.435 0.000 0.966 205 R HN 0.041 nan 8.270 nan 0.000 0.432 206 V N 5.889 125.299 119.914 -0.840 0.000 2.289 206 V HA 0.370 4.490 4.120 -0.000 0.000 0.272 206 V C -0.728 174.964 176.094 -0.670 0.000 1.026 206 V CA -0.493 61.459 62.300 -0.581 0.000 0.807 206 V CB -0.425 31.185 31.823 -0.355 0.000 1.044 206 V HN 0.504 nan 8.190 nan 0.000 0.443 207 F N 2.781 122.610 119.950 -0.202 0.000 2.585 207 F HA 0.832 5.359 4.527 -0.000 0.000 0.350 207 F C 0.246 175.696 175.800 -0.583 0.000 1.074 207 F CA -1.214 56.456 58.000 -0.549 0.000 1.032 207 F CB 0.902 39.634 39.000 -0.447 0.000 1.330 207 F HN 0.403 nan 8.300 nan 0.000 0.495 208 Y N -1.432 118.684 120.300 -0.307 0.000 3.072 208 Y HA 0.572 5.122 4.550 -0.000 0.000 0.314 208 Y C 0.390 175.876 175.900 -0.689 0.000 1.446 208 Y CA -2.645 55.223 58.100 -0.386 0.000 1.055 208 Y CB -0.848 37.470 38.460 -0.236 0.000 1.365 208 Y HN 0.761 nan 8.280 nan 0.000 0.657 209 C N 1.701 120.835 119.300 -0.276 0.000 2.674 209 C HA 0.045 4.505 4.460 -0.000 0.000 0.405 209 C C 0.280 175.151 174.990 -0.198 0.000 1.285 209 C CA -1.130 57.680 59.018 -0.345 0.000 1.845 209 C CB -0.915 26.340 27.740 -0.809 0.000 2.689 209 C HN 0.746 nan 8.230 nan 0.000 0.643 210 D N 3.403 123.843 120.400 0.066 0.000 2.472 210 D HA 0.198 4.838 4.640 -0.000 0.000 0.248 210 D C -2.205 174.180 176.300 0.141 0.000 1.174 210 D CA -0.547 53.599 54.000 0.244 0.000 0.883 210 D CB -0.085 40.846 40.800 0.218 0.000 1.149 210 D HN 0.591 nan 8.370 nan 0.000 0.488 211 P HA 0.210 nan 4.420 nan 0.000 0.282 211 P C -0.449 176.930 177.300 0.130 0.000 1.259 211 P CA -0.391 62.782 63.100 0.122 0.000 0.826 211 P CB 1.131 32.896 31.700 0.108 0.000 1.064 212 D N 0.203 120.694 120.400 0.150 0.000 2.018 212 D HA -0.015 4.625 4.640 -0.000 0.000 0.296 212 D C 1.495 177.874 176.300 0.133 0.000 1.100 212 D CA 0.550 54.646 54.000 0.161 0.000 0.986 212 D CB -0.692 40.223 40.800 0.192 0.000 1.127 212 D HN 0.371 nan 8.370 nan 0.000 0.421 213 S N -1.891 113.906 115.700 0.162 0.000 2.593 213 S HA 0.125 4.595 4.470 -0.000 0.000 0.217 213 S C -0.242 174.386 174.600 0.046 0.000 0.966 213 S CA -0.059 58.204 58.200 0.105 0.000 0.914 213 S CB -0.347 62.934 63.200 0.135 0.000 0.776 213 S HN 0.304 nan 8.310 nan 0.000 0.523 214 Y N 0.603 120.937 120.300 0.057 0.000 2.553 214 Y HA 0.503 5.053 4.550 -0.000 0.000 0.347 214 Y C -0.322 175.611 175.900 0.055 0.000 1.019 214 Y CA -0.972 57.160 58.100 0.053 0.000 1.032 214 Y CB 2.137 40.629 38.460 0.053 0.000 1.284 214 Y HN -0.049 nan 8.280 nan 0.000 0.466 215 S N 2.223 118.051 115.700 0.212 0.000 2.399 215 S HA 0.589 5.059 4.470 -0.000 0.000 0.301 215 S C -0.174 174.522 174.600 0.159 0.000 1.093 215 S CA -0.710 57.580 58.200 0.149 0.000 1.077 215 S CB 0.111 63.377 63.200 0.110 0.000 0.980 215 S HN 0.660 nan 8.310 nan 0.000 0.494 216 A N 4.019 126.907 122.820 0.114 0.000 2.388 216 A HA 0.500 4.820 4.320 -0.000 0.000 0.257 216 A C 0.223 177.815 177.584 0.013 0.000 1.095 216 A CA -0.541 51.542 52.037 0.076 0.000 0.791 216 A CB -0.094 18.963 19.000 0.094 0.000 1.029 216 A HN 0.827 nan 8.150 nan 0.000 0.489 217 I N 1.931 122.502 120.570 0.002 0.000 2.556 217 I HA 0.045 4.215 4.170 -0.000 0.000 0.284 217 I C 0.418 176.500 176.117 -0.059 0.000 1.114 217 I CA -0.024 61.244 61.300 -0.054 0.000 1.418 217 I CB 0.640 38.620 38.000 -0.033 0.000 1.394 217 I HN 0.601 nan 8.210 nan 0.000 0.552 218 L N 7.338 128.463 121.223 -0.164 0.000 2.565 218 L HA 0.368 4.708 4.340 -0.000 0.000 0.275 218 L C 0.147 177.028 176.870 0.019 0.000 1.137 218 L CA 0.288 55.103 54.840 -0.041 0.000 0.915 218 L CB -0.185 41.734 42.059 -0.233 0.000 1.232 218 L HN 0.828 nan 8.230 nan 0.000 0.473 219 A N 4.558 127.429 122.820 0.084 0.000 2.486 219 A HA 0.800 5.120 4.320 -0.000 0.000 0.300 219 A C -0.526 177.006 177.584 -0.086 0.000 1.048 219 A CA -0.327 51.698 52.037 -0.020 0.000 0.696 219 A CB 1.357 20.329 19.000 -0.046 0.000 1.278 219 A HN 0.831 nan 8.150 nan 0.000 0.405 220 A N 1.629 124.396 122.820 -0.089 0.000 2.450 220 A HA 0.549 4.869 4.320 -0.000 0.000 0.255 220 A C -0.140 177.374 177.584 -0.116 0.000 1.096 220 A CA -0.113 51.852 52.037 -0.120 0.000 0.778 220 A CB -0.380 18.570 19.000 -0.082 0.000 1.031 220 A HN 0.841 nan 8.150 nan 0.000 0.494 221 L N 3.110 124.251 121.223 -0.135 0.000 2.426 221 L HA 0.082 4.422 4.340 -0.000 0.000 0.271 221 L C 1.809 178.648 176.870 -0.052 0.000 1.169 221 L CA 0.143 54.931 54.840 -0.087 0.000 0.836 221 L CB 0.324 42.349 42.059 -0.056 0.000 1.112 221 L HN 0.859 nan 8.230 nan 0.000 0.465 222 M N 2.653 122.232 119.600 -0.034 0.000 2.099 222 M HA 0.047 4.527 4.480 -0.000 0.000 0.262 222 M C -1.302 174.988 176.300 -0.016 0.000 1.067 222 M CA 0.944 56.230 55.300 -0.023 0.000 1.124 222 M CB -1.120 31.470 32.600 -0.017 0.000 1.353 222 M HN 0.405 nan 8.290 nan 0.000 0.410 223 P HA 0.205 nan 4.420 nan 0.000 0.287 223 P C -1.270 176.026 177.300 -0.006 0.000 1.281 223 P CA -0.081 63.018 63.100 -0.002 0.000 0.781 223 P CB 0.177 31.882 31.700 0.008 0.000 0.903 224 N N 2.346 121.041 118.700 -0.009 0.000 3.083 224 N HA 0.480 5.220 4.740 -0.000 0.000 0.260 224 N C -0.647 174.862 175.510 -0.003 0.000 1.163 224 N CA -0.039 53.002 53.050 -0.014 0.000 1.060 224 N CB 0.512 38.988 38.487 -0.020 0.000 1.345 224 N HN 0.429 nan 8.380 nan 0.000 0.515 225 A N 0.114 122.936 122.820 0.003 0.000 2.577 225 A HA 0.761 5.081 4.320 -0.000 0.000 0.297 225 A C -1.377 176.216 177.584 0.016 0.000 1.060 225 A CA -0.757 51.289 52.037 0.014 0.000 0.697 225 A CB 1.143 20.157 19.000 0.022 0.000 1.281 225 A HN 0.308 nan 8.150 nan 0.000 0.402 226 A N 1.949 124.781 122.820 0.020 0.000 2.291 226 A HA 0.765 5.085 4.320 -0.000 0.000 0.311 226 A C -0.148 177.449 177.584 0.021 0.000 1.224 226 A CA -0.385 51.662 52.037 0.016 0.000 0.821 226 A CB 0.575 19.585 19.000 0.017 0.000 1.172 226 A HN 0.926 nan 8.150 nan 0.000 0.494 227 N N 0.413 119.130 118.700 0.029 0.000 2.829 227 N HA 0.192 4.932 4.740 -0.000 0.000 0.198 227 N C 0.319 175.847 175.510 0.030 0.000 1.697 227 N CA -0.244 52.840 53.050 0.056 0.000 1.137 227 N CB -0.239 38.343 38.487 0.158 0.000 2.368 227 N HN 0.374 nan 8.380 nan 0.000 0.325 228 Y N 1.354 121.636 120.300 -0.030 0.000 2.639 228 Y HA 0.206 4.756 4.550 -0.000 0.000 0.297 228 Y C 1.898 177.770 175.900 -0.047 0.000 1.151 228 Y CA 0.950 59.028 58.100 -0.037 0.000 1.335 228 Y CB -0.481 37.960 38.460 -0.032 0.000 0.994 228 Y HN 0.445 nan 8.280 nan 0.000 0.548 229 A N -0.218 122.644 122.820 0.069 0.000 2.067 229 A HA -0.027 4.293 4.320 -0.000 0.000 0.219 229 A C 2.342 179.902 177.584 -0.041 0.000 1.158 229 A CA 1.292 53.328 52.037 0.000 0.000 0.661 229 A CB -0.753 18.225 19.000 -0.038 0.000 0.801 229 A HN 0.348 nan 8.150 nan 0.000 0.452 230 A N -0.792 121.998 122.820 -0.050 0.000 2.167 230 A HA 0.194 4.514 4.320 -0.000 0.000 0.214 230 A C 1.913 179.440 177.584 -0.094 0.000 1.151 230 A CA 0.968 52.963 52.037 -0.071 0.000 0.735 230 A CB -0.281 18.682 19.000 -0.063 0.000 0.802 230 A HN 0.488 nan 8.150 nan 0.000 0.467 231 L N -0.977 120.197 121.223 -0.082 0.000 2.162 231 L HA 0.112 4.452 4.340 -0.000 0.000 0.205 231 L C 2.014 178.842 176.870 -0.070 0.000 1.086 231 L CA 1.520 56.314 54.840 -0.077 0.000 0.778 231 L CB -0.347 41.685 42.059 -0.044 0.000 0.928 231 L HN 0.389 nan 8.230 nan 0.000 0.446 232 I N 0.103 120.642 120.570 -0.052 0.000 3.059 232 I HA -0.153 4.017 4.170 -0.000 0.000 0.270 232 I C 1.836 177.890 176.117 -0.105 0.000 1.238 232 I CA 0.746 62.013 61.300 -0.057 0.000 1.478 232 I CB -0.126 37.858 38.000 -0.026 0.000 1.097 232 I HN 0.185 nan 8.210 nan 0.000 0.455 233 D N 1.615 121.926 120.400 -0.147 0.000 2.085 233 D HA -0.042 4.598 4.640 -0.000 0.000 0.199 233 D C -0.740 175.299 176.300 -0.435 0.000 0.981 233 D CA 1.470 55.338 54.000 -0.221 0.000 0.834 233 D CB -1.792 38.898 40.800 -0.184 0.000 0.992 233 D HN 0.279 nan 8.370 nan 0.000 0.457 234 P HA -0.022 nan 4.420 nan 0.000 0.245 234 P C 1.021 178.127 177.300 -0.323 0.000 1.212 234 P CA 0.806 63.436 63.100 -0.783 0.000 0.774 234 P CB 0.059 31.363 31.700 -0.659 0.000 0.999 235 E N 1.234 121.308 120.200 -0.210 0.000 2.122 235 E HA -0.166 4.184 4.350 -0.000 0.000 0.190 235 E C 2.026 178.576 176.600 -0.084 0.000 0.977 235 E CA 0.750 57.085 56.400 -0.107 0.000 0.820 235 E CB -0.224 29.431 29.700 -0.074 0.000 0.770 235 E HN -0.138 nan 8.360 nan 0.000 0.462 236 K N 0.825 121.164 120.400 -0.101 0.000 2.211 236 K HA -0.021 4.299 4.320 -0.000 0.000 0.203 236 K C 1.288 177.862 176.600 -0.044 0.000 1.050 236 K CA 1.216 57.468 56.287 -0.059 0.000 0.945 236 K CB -0.469 32.000 32.500 -0.051 0.000 0.732 236 K HN 0.181 nan 8.250 nan 0.000 0.451 237 G N -0.030 108.700 108.800 -0.117 0.000 3.353 237 G HA2 0.061 4.021 3.960 -0.000 0.000 0.247 237 G HA3 0.061 4.021 3.960 -0.000 0.000 0.247 237 G C -0.177 174.745 174.900 0.037 0.000 1.025 237 G CA 0.158 45.249 45.100 -0.015 0.000 1.863 237 G HN 0.216 nan 8.290 nan 0.000 0.635 238 S N -0.181 115.535 115.700 0.027 0.000 2.745 238 S HA 0.191 4.661 4.470 -0.000 0.000 0.232 238 S C 0.993 175.611 174.600 0.029 0.000 0.804 238 S CA -0.190 58.028 58.200 0.031 0.000 1.071 238 S CB -0.447 62.759 63.200 0.010 0.000 1.480 238 S HN 0.470 nan 8.310 nan 0.000 0.467 239 I N -0.080 120.514 120.570 0.038 0.000 4.300 239 I HA 0.465 4.635 4.170 -0.000 0.000 0.234 239 I C 1.897 178.035 176.117 0.036 0.000 1.037 239 I CA -0.110 61.210 61.300 0.033 0.000 1.620 239 I CB -0.376 37.644 38.000 0.033 0.000 1.514 239 I HN 0.173 nan 8.210 nan 0.000 0.462 240 R N 1.060 121.585 120.500 0.042 0.000 2.237 240 R HA 0.287 4.627 4.340 -0.000 0.000 0.195 240 R C 0.377 176.709 176.300 0.054 0.000 0.956 240 R CA -0.018 56.106 56.100 0.040 0.000 1.029 240 R CB -1.386 28.935 30.300 0.036 0.000 0.972 240 R HN 0.351 nan 8.270 nan 0.000 0.493 241 N N 1.655 120.399 118.700 0.073 0.000 2.301 241 N HA -0.021 4.719 4.740 -0.000 0.000 0.267 241 N C -0.757 174.831 175.510 0.129 0.000 1.304 241 N CA 0.356 53.475 53.050 0.115 0.000 0.851 241 N CB 0.902 39.476 38.487 0.144 0.000 1.070 241 N HN -0.040 nan 8.380 nan 0.000 0.483 242 V N 4.560 124.550 119.914 0.127 0.000 2.509 242 V HA 0.154 4.274 4.120 -0.000 0.000 0.284 242 V C 1.118 177.340 176.094 0.214 0.000 1.047 242 V CA -0.590 61.778 62.300 0.114 0.000 0.952 242 V CB 1.281 33.132 31.823 0.046 0.000 0.988 242 V HN 0.621 nan 8.190 nan 0.000 0.469 243 M N 2.704 122.434 119.600 0.216 0.000 1.981 243 M HA 0.585 5.065 4.480 -0.000 0.000 0.168 243 M C 1.132 177.567 176.300 0.226 0.000 1.029 243 M CA 0.683 56.188 55.300 0.342 0.000 1.327 243 M CB -0.414 32.306 32.600 0.200 0.000 0.947 243 M HN 0.892 nan 8.290 nan 0.000 0.663 244 G N 0.300 109.222 108.800 0.202 0.000 2.212 244 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.255 244 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.255 244 G C -0.403 174.547 174.900 0.083 0.000 1.062 244 G CA -0.136 45.024 45.100 0.100 0.000 0.815 244 G HN 0.518 nan 8.290 nan 0.000 0.497 245 F N -0.031 119.924 119.950 0.008 0.000 2.188 245 F HA 0.614 5.141 4.527 -0.000 0.000 0.279 245 F C 1.085 176.893 175.800 0.013 0.000 1.210 245 F CA 0.490 58.496 58.000 0.011 0.000 1.200 245 F CB 0.645 39.655 39.000 0.016 0.000 1.552 245 F HN 0.134 nan 8.300 nan 0.000 0.507 246 E N -0.021 120.335 120.200 0.260 0.000 2.466 246 E HA 0.306 4.656 4.350 -0.000 0.000 0.308 246 E C -1.804 174.900 176.600 0.173 0.000 0.933 246 E CA -0.178 56.314 56.400 0.154 0.000 0.800 246 E CB 0.899 30.641 29.700 0.071 0.000 1.434 246 E HN 0.207 nan 8.360 nan 0.000 0.389 247 V N 4.222 124.225 119.914 0.147 0.000 2.439 247 V HA 0.166 4.286 4.120 -0.000 0.000 0.271 247 V C 0.283 176.442 176.094 0.109 0.000 1.040 247 V CA -0.422 61.951 62.300 0.121 0.000 1.002 247 V CB 1.182 33.048 31.823 0.072 0.000 1.000 247 V HN 0.554 nan 8.190 nan 0.000 0.477 248 V N 6.509 126.499 119.914 0.127 0.000 2.432 248 V HA 0.478 4.598 4.120 -0.000 0.000 0.271 248 V C 0.004 176.174 176.094 0.126 0.000 1.046 248 V CA 0.198 62.575 62.300 0.129 0.000 0.945 248 V CB 1.174 33.090 31.823 0.154 0.000 0.992 248 V HN 1.033 nan 8.190 nan 0.000 0.471 249 E N 4.132 124.395 120.200 0.106 0.000 2.340 249 E HA 0.558 4.908 4.350 -0.000 0.000 0.273 249 E C -1.476 175.185 176.600 0.102 0.000 0.891 249 E CA -0.829 55.630 56.400 0.098 0.000 0.757 249 E CB 2.538 32.282 29.700 0.073 0.000 1.231 249 E HN 0.574 nan 8.360 nan 0.000 0.439 250 V N 4.364 124.347 119.914 0.116 0.000 2.583 250 V HA 0.124 4.244 4.120 -0.000 0.000 0.287 250 V C -1.666 174.498 176.094 0.116 0.000 1.051 250 V CA -1.254 61.134 62.300 0.147 0.000 1.010 250 V CB 0.915 32.862 31.823 0.206 0.000 0.988 250 V HN 0.738 nan 8.190 nan 0.000 0.478 251 P HA -0.223 nan 4.420 nan 0.000 0.219 251 P C 1.071 178.302 177.300 -0.115 0.000 1.151 251 P CA 1.800 64.856 63.100 -0.074 0.000 0.850 251 P CB 0.073 31.661 31.700 -0.187 0.000 0.784 252 H N -1.559 117.530 119.070 0.031 0.000 2.333 252 H HA 0.015 4.571 4.556 -0.000 0.000 0.302 252 H C 1.983 177.325 175.328 0.023 0.000 1.075 252 H CA 0.960 57.023 56.048 0.025 0.000 1.348 252 H CB -1.126 28.649 29.762 0.022 0.000 1.393 252 H HN 0.073 nan 8.280 nan 0.000 0.509 253 L N -0.035 121.284 121.223 0.160 0.000 2.201 253 L HA -0.099 4.241 4.340 -0.000 0.000 0.212 253 L C 1.986 178.893 176.870 0.062 0.000 1.105 253 L CA 1.243 56.137 54.840 0.090 0.000 0.775 253 L CB -0.388 41.716 42.059 0.075 0.000 0.913 253 L HN 0.327 nan 8.230 nan 0.000 0.440 254 T N -0.269 114.319 114.554 0.056 0.000 2.904 254 T HA -0.035 4.315 4.350 -0.000 0.000 0.267 254 T C 2.042 176.762 174.700 0.033 0.000 1.059 254 T CA 1.080 63.204 62.100 0.040 0.000 1.137 254 T CB -0.080 68.809 68.868 0.036 0.000 0.879 254 T HN 0.413 nan 8.240 nan 0.000 0.467 255 A N 1.376 124.212 122.820 0.027 0.000 1.970 255 A HA 0.316 4.636 4.320 -0.000 0.000 0.216 255 A C 2.569 180.173 177.584 0.033 0.000 1.170 255 A CA 1.343 53.394 52.037 0.023 0.000 0.645 255 A CB -1.090 17.915 19.000 0.009 0.000 0.816 255 A HN 0.490 nan 8.150 nan 0.000 0.447 256 G N -0.515 108.312 108.800 0.044 0.000 2.403 256 G HA2 0.112 4.072 3.960 -0.000 0.000 0.216 256 G HA3 0.112 4.072 3.960 -0.000 0.000 0.216 256 G C 1.437 176.357 174.900 0.033 0.000 1.154 256 G CA 1.086 46.211 45.100 0.041 0.000 0.784 256 G HN 0.634 nan 8.290 nan 0.000 0.538 257 G N 0.843 109.661 108.800 0.031 0.000 2.448 257 G HA2 0.143 4.103 3.960 -0.000 0.000 0.218 257 G HA3 0.143 4.103 3.960 -0.000 0.000 0.218 257 G C 1.910 176.821 174.900 0.018 0.000 1.135 257 G CA 1.315 46.428 45.100 0.022 0.000 0.784 257 G HN 0.575 nan 8.290 nan 0.000 0.543 258 A N 0.803 123.637 122.820 0.024 0.000 1.929 258 A HA 0.255 4.575 4.320 -0.000 0.000 0.216 258 A C 2.627 180.222 177.584 0.018 0.000 1.176 258 A CA 1.793 53.844 52.037 0.022 0.000 0.628 258 A CB -0.744 18.273 19.000 0.027 0.000 0.816 258 A HN 0.424 nan 8.150 nan 0.000 0.444 259 G N -1.207 107.606 108.800 0.021 0.000 2.422 259 G HA2 0.054 4.014 3.960 -0.000 0.000 0.218 259 G HA3 0.054 4.014 3.960 -0.000 0.000 0.218 259 G C 1.061 175.973 174.900 0.021 0.000 1.140 259 G CA 1.287 46.399 45.100 0.020 0.000 0.775 259 G HN 0.497 nan 8.290 nan 0.000 0.545 260 T N 0.388 114.957 114.554 0.025 0.000 2.754 260 T HA 0.500 4.850 4.350 -0.000 0.000 0.286 260 T C 0.609 175.328 174.700 0.031 0.000 0.997 260 T CA -0.007 62.111 62.100 0.031 0.000 0.982 260 T CB 0.644 69.537 68.868 0.042 0.000 1.027 260 T HN 0.352 nan 8.240 nan 0.000 0.529 261 A N 3.713 126.558 122.820 0.041 0.000 2.484 261 A HA 0.477 4.797 4.320 -0.000 0.000 0.268 261 A C 0.686 178.297 177.584 0.046 0.000 1.114 261 A CA -0.046 52.016 52.037 0.041 0.000 0.780 261 A CB -0.080 18.948 19.000 0.047 0.000 1.061 261 A HN 0.749 nan 8.150 nan 0.000 0.505 262 R N 1.035 121.549 120.500 0.024 0.000 3.474 262 R HA 0.328 4.668 4.340 -0.000 0.000 0.224 262 R C 1.187 177.491 176.300 0.007 0.000 1.554 262 R CA -0.595 55.511 56.100 0.009 0.000 0.952 262 R CB -0.442 29.853 30.300 -0.009 0.000 1.691 262 R HN 0.776 nan 8.270 nan 0.000 0.512 263 E N 0.874 121.071 120.200 -0.005 0.000 2.028 263 E HA -0.041 4.309 4.350 -0.000 0.000 0.191 263 E C 0.609 177.203 176.600 -0.010 0.000 0.988 263 E CA 1.353 57.749 56.400 -0.006 0.000 0.799 263 E CB -0.333 29.360 29.700 -0.012 0.000 0.755 263 E HN 0.529 nan 8.360 nan 0.000 0.447 264 G N -0.988 107.801 108.800 -0.018 0.000 2.613 264 G HA2 0.153 4.113 3.960 -0.000 0.000 0.303 264 G HA3 0.153 4.113 3.960 -0.000 0.000 0.303 264 G C 0.543 175.436 174.900 -0.011 0.000 1.312 264 G CA 0.280 45.368 45.100 -0.020 0.000 1.036 264 G HN 0.172 nan 8.290 nan 0.000 0.513 265 T N -1.303 113.244 114.554 -0.010 0.000 3.035 265 T HA 0.072 4.422 4.350 -0.000 0.000 0.268 265 T C 1.407 176.106 174.700 -0.002 0.000 1.109 265 T CA 1.737 63.834 62.100 -0.003 0.000 1.119 265 T CB -0.596 68.270 68.868 -0.003 0.000 0.900 265 T HN 0.807 nan 8.240 nan 0.000 0.503 266 T N -2.047 112.502 114.554 -0.010 0.000 2.844 266 T HA 0.668 5.018 4.350 -0.000 0.000 0.274 266 T C 0.583 175.279 174.700 -0.007 0.000 0.991 266 T CA -0.000 62.096 62.100 -0.006 0.000 0.983 266 T CB 1.130 69.990 68.868 -0.012 0.000 1.310 266 T HN 0.704 nan 8.240 nan 0.000 0.596 267 G N 0.231 109.035 108.800 0.007 0.000 2.755 267 G HA2 0.006 3.966 3.960 -0.000 0.000 0.686 267 G HA3 0.006 3.966 3.960 -0.000 0.000 0.686 267 G C -0.410 174.511 174.900 0.035 0.000 1.427 267 G CA -0.372 44.743 45.100 0.025 0.000 0.873 267 G HN 0.830 nan 8.290 nan 0.000 0.580 268 Q N 0.420 120.262 119.800 0.069 0.000 2.665 268 Q HA 0.298 4.638 4.340 -0.000 0.000 0.189 268 Q C 2.327 178.322 176.000 -0.008 0.000 1.118 268 Q CA 0.241 56.068 55.803 0.038 0.000 0.849 268 Q CB -0.065 28.715 28.738 0.069 0.000 3.715 268 Q HN 0.678 nan 8.270 nan 0.000 0.439 269 K N 0.001 120.360 120.400 -0.068 0.000 2.097 269 K HA -0.065 4.255 4.320 -0.000 0.000 0.206 269 K C 0.410 176.888 176.600 -0.202 0.000 1.049 269 K CA 0.915 57.095 56.287 -0.179 0.000 0.933 269 K CB -0.026 32.317 32.500 -0.261 0.000 0.717 269 K HN 0.324 nan 8.250 nan 0.000 0.442 270 H N 0.437 119.537 119.070 0.050 0.000 2.562 270 H HA 0.087 4.643 4.556 -0.000 0.000 0.314 270 H C -0.388 175.029 175.328 0.149 0.000 1.079 270 H CA -0.711 55.412 56.048 0.124 0.000 1.349 270 H CB 1.051 30.929 29.762 0.194 0.000 1.432 270 H HN -0.154 nan 8.280 nan 0.000 0.479 271 V N 2.816 122.830 119.914 0.167 0.000 2.304 271 V HA 0.151 4.271 4.120 -0.000 0.000 0.239 271 V C -0.249 175.733 176.094 -0.186 0.000 1.201 271 V CA 0.249 62.542 62.300 -0.012 0.000 1.254 271 V CB -1.964 29.799 31.823 -0.098 0.000 1.335 271 V HN 0.344 nan 8.190 nan 0.000 0.491 272 F N 3.144 123.121 119.950 0.045 0.000 2.619 272 F HA 0.667 5.194 4.527 -0.000 0.000 0.308 272 F C -2.375 173.438 175.800 0.021 0.000 1.097 272 F CA -2.319 55.699 58.000 0.030 0.000 0.953 272 F CB 2.461 41.480 39.000 0.032 0.000 1.287 272 F HN 0.230 nan 8.300 nan 0.000 0.446 273 P HA 0.219 nan 4.420 nan 0.000 0.269 273 P C -0.902 176.469 177.300 0.118 0.000 1.217 273 P CA -0.182 62.997 63.100 0.130 0.000 0.783 273 P CB 0.476 32.243 31.700 0.111 0.000 0.898 274 A N 2.168 125.028 122.820 0.066 0.000 2.366 274 A HA 0.203 4.523 4.320 -0.000 0.000 0.249 274 A C 0.704 178.305 177.584 0.028 0.000 1.084 274 A CA -0.079 51.983 52.037 0.043 0.000 0.794 274 A CB -0.751 18.259 19.000 0.016 0.000 1.034 274 A HN 0.697 nan 8.150 nan 0.000 0.491 275 N N -0.964 117.746 118.700 0.017 0.000 2.678 275 N HA -0.178 4.562 4.740 -0.000 0.000 0.250 275 N C 0.396 175.907 175.510 0.002 0.000 1.136 275 N CA 1.996 55.050 53.050 0.007 0.000 0.757 275 N CB -1.110 37.375 38.487 -0.004 0.000 1.135 275 N HN 0.794 nan 8.380 nan 0.000 0.565 276 K N -0.508 119.893 120.400 0.002 0.000 3.908 276 K HA 0.459 4.779 4.320 -0.000 0.000 0.232 276 K C 1.187 177.740 176.600 -0.079 0.000 1.059 276 K CA 0.134 56.406 56.287 -0.024 0.000 1.818 276 K CB -0.155 32.349 32.500 0.006 0.000 2.817 276 K HN 0.067 nan 8.250 nan 0.000 0.754 277 G N 2.441 111.134 108.800 -0.179 0.000 3.209 277 G HA2 0.123 4.083 3.960 -0.000 0.000 0.274 277 G HA3 0.123 4.083 3.960 -0.000 0.000 0.274 277 G C -0.870 173.890 174.900 -0.235 0.000 0.850 277 G CA -0.100 44.849 45.100 -0.252 0.000 1.907 277 G HN 0.267 nan 8.290 nan 0.000 0.591 278 E N 0.458 120.600 120.200 -0.096 0.000 2.384 278 E HA 0.482 4.832 4.350 -0.000 0.000 0.266 278 E C 0.632 177.240 176.600 0.013 0.000 1.012 278 E CA 0.254 56.645 56.400 -0.017 0.000 0.901 278 E CB 1.316 31.027 29.700 0.018 0.000 0.967 278 E HN 0.362 nan 8.360 nan 0.000 0.435 279 G N 2.480 111.348 108.800 0.113 0.000 2.739 279 G HA2 0.267 4.227 3.960 -0.000 0.000 0.292 279 G HA3 0.267 4.227 3.960 -0.000 0.000 0.292 279 G C -0.805 174.275 174.900 0.301 0.000 1.444 279 G CA -0.902 44.362 45.100 0.273 0.000 1.144 279 G HN 0.513 nan 8.290 nan 0.000 0.550 280 N N 0.003 118.790 118.700 0.146 0.000 2.514 280 N HA 0.399 5.139 4.740 -0.000 0.000 0.299 280 N C 0.559 175.962 175.510 -0.178 0.000 1.292 280 N CA -0.368 52.667 53.050 -0.024 0.000 0.963 280 N CB 0.596 39.074 38.487 -0.015 0.000 1.124 280 N HN 0.596 nan 8.380 nan 0.000 0.580 281 V N -1.957 117.832 119.914 -0.208 0.000 2.673 281 V HA 0.023 4.143 4.120 -0.000 0.000 0.303 281 V C 1.313 177.353 176.094 -0.090 0.000 1.046 281 V CA -0.230 61.936 62.300 -0.223 0.000 1.126 281 V CB -0.665 31.047 31.823 -0.186 0.000 0.934 281 V HN 1.028 nan 8.190 nan 0.000 0.487 282 K N 0.904 121.278 120.400 -0.043 0.000 3.290 282 K HA -0.227 4.093 4.320 -0.000 0.000 0.309 282 K C -0.197 176.464 176.600 0.102 0.000 1.207 282 K CA 1.508 57.825 56.287 0.050 0.000 0.939 282 K CB -1.929 30.579 32.500 0.014 0.000 1.230 282 K HN 0.960 nan 8.250 nan 0.000 0.428 283 V N -0.925 119.072 119.914 0.138 0.000 3.264 283 V HA 0.612 4.732 4.120 -0.000 0.000 0.294 283 V C -1.105 175.084 176.094 0.159 0.000 1.429 283 V CA -0.484 61.902 62.300 0.142 0.000 1.053 283 V CB 2.060 33.964 31.823 0.134 0.000 1.128 283 V HN 0.434 nan 8.190 nan 0.000 0.452 284 A N 3.162 126.047 122.820 0.109 0.000 2.407 284 A HA 0.560 4.880 4.320 -0.000 0.000 0.248 284 A C -0.121 177.514 177.584 0.085 0.000 1.082 284 A CA 0.131 52.216 52.037 0.080 0.000 0.785 284 A CB 0.266 19.280 19.000 0.024 0.000 1.020 284 A HN 0.764 nan 8.150 nan 0.000 0.489 285 K N 0.719 121.166 120.400 0.078 0.000 2.118 285 K HA 0.364 4.684 4.320 -0.000 0.000 0.254 285 K C -1.391 175.242 176.600 0.054 0.000 0.961 285 K CA -0.459 55.870 56.287 0.071 0.000 0.876 285 K CB 0.985 33.528 32.500 0.071 0.000 1.077 285 K HN 0.751 nan 8.250 nan 0.000 0.440 286 D N 1.548 121.985 120.400 0.063 0.000 2.344 286 D HA 0.237 4.877 4.640 -0.000 0.000 0.239 286 D C -1.266 175.072 176.300 0.064 0.000 1.064 286 D CA -0.532 53.502 54.000 0.058 0.000 0.829 286 D CB 0.736 41.575 40.800 0.066 0.000 1.129 286 D HN 0.284 nan 8.370 nan 0.000 0.506 287 N N 2.916 121.647 118.700 0.051 0.000 2.527 287 N HA 0.296 5.036 4.740 -0.000 0.000 0.236 287 N C -1.207 174.336 175.510 0.056 0.000 0.999 287 N CA -0.393 52.689 53.050 0.052 0.000 0.935 287 N CB 1.376 39.883 38.487 0.035 0.000 1.132 287 N HN 0.209 nan 8.380 nan 0.000 0.511 288 V N 0.488 120.448 119.914 0.077 0.000 2.577 288 V HA 0.517 4.637 4.120 -0.000 0.000 0.303 288 V C 0.337 176.495 176.094 0.106 0.000 1.042 288 V CA -1.042 61.308 62.300 0.085 0.000 0.872 288 V CB 2.079 33.958 31.823 0.094 0.000 0.998 288 V HN 0.343 nan 8.190 nan 0.000 0.423 289 I N 4.265 124.896 120.570 0.102 0.000 2.696 289 I HA 0.450 4.620 4.170 -0.000 0.000 0.284 289 I C 1.332 177.536 176.117 0.145 0.000 1.129 289 I CA 2.045 63.430 61.300 0.142 0.000 1.410 289 I CB 1.049 39.128 38.000 0.131 0.000 1.399 289 I HN 1.288 nan 8.210 nan 0.000 0.579 290 G N 5.811 114.706 108.800 0.160 0.000 2.221 290 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.265 290 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.265 290 G C -0.380 174.602 174.900 0.137 0.000 1.041 290 G CA 0.456 45.629 45.100 0.122 0.000 0.807 290 G HN 0.489 nan 8.290 nan 0.000 0.502 291 L N -1.887 119.430 121.223 0.158 0.000 2.558 291 L HA 0.888 5.228 4.340 -0.000 0.000 0.260 291 L C 0.638 177.660 176.870 0.253 0.000 1.130 291 L CA -1.271 53.692 54.840 0.206 0.000 1.049 291 L CB 0.370 42.549 42.059 0.201 0.000 1.758 291 L HN 0.050 nan 8.230 nan 0.000 0.555 292 F N 1.110 121.117 119.950 0.096 0.000 2.429 292 F HA 0.321 4.848 4.527 -0.000 0.000 0.348 292 F C 0.263 176.125 175.800 0.103 0.000 1.109 292 F CA -0.162 57.895 58.000 0.095 0.000 1.232 292 F CB 0.625 39.692 39.000 0.112 0.000 1.157 292 F HN 0.156 nan 8.300 nan 0.000 0.564 293 M N 6.222 125.649 119.600 -0.289 0.000 2.999 293 M HA 0.233 4.713 4.480 -0.000 0.000 0.206 293 M C -1.219 174.986 176.300 -0.159 0.000 1.111 293 M CA -0.130 55.075 55.300 -0.157 0.000 0.946 293 M CB 0.233 32.750 32.600 -0.138 0.000 1.330 293 M HN 0.606 nan 8.290 nan 0.000 0.533 294 H N -0.778 118.197 119.070 -0.158 0.000 2.960 294 H HA 0.573 5.129 4.556 -0.000 0.000 0.323 294 H C -0.884 174.491 175.328 0.078 0.000 1.326 294 H CA -0.785 55.224 56.048 -0.065 0.000 1.124 294 H CB 1.427 31.136 29.762 -0.088 0.000 1.853 294 H HN 0.265 nan 8.280 nan 0.000 0.536 295 R N 0.719 120.751 120.500 -0.780 0.000 2.583 295 R HA 0.184 4.524 4.340 -0.000 0.000 0.274 295 R C -0.176 176.053 176.300 -0.118 0.000 0.998 295 R CA 0.368 56.199 56.100 -0.449 0.000 1.081 295 R CB 0.018 29.980 30.300 -0.562 0.000 0.940 295 R HN 0.507 nan 8.270 nan 0.000 0.413 296 S N 1.796 117.491 115.700 -0.010 0.000 2.560 296 S HA 0.287 4.757 4.470 -0.000 0.000 0.284 296 S C 0.260 174.936 174.600 0.126 0.000 1.327 296 S CA -0.284 57.975 58.200 0.099 0.000 1.055 296 S CB 0.960 64.219 63.200 0.098 0.000 0.868 296 S HN 0.702 nan 8.310 nan 0.000 0.506 297 A N 2.687 125.622 122.820 0.192 0.000 2.425 297 A HA 0.393 4.713 4.320 -0.000 0.000 0.242 297 A C 0.344 178.078 177.584 0.250 0.000 1.077 297 A CA -0.406 51.751 52.037 0.200 0.000 0.781 297 A CB 0.205 19.319 19.000 0.189 0.000 1.020 297 A HN 0.662 nan 8.150 nan 0.000 0.494 298 V N 1.417 121.460 119.914 0.214 0.000 2.775 298 V HA 0.567 4.687 4.120 -0.000 0.000 0.299 298 V C 0.866 177.125 176.094 0.275 0.000 1.062 298 V CA 1.294 63.743 62.300 0.248 0.000 1.063 298 V CB 0.694 32.617 31.823 0.166 0.000 0.994 298 V HN 2.373 nan 8.190 nan 0.000 0.483 299 G N 4.017 113.043 108.800 0.377 0.000 2.721 299 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.686 299 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.686 299 G C -0.299 174.468 174.900 -0.222 0.000 1.236 299 G CA -0.343 44.844 45.100 0.146 0.000 0.786 299 G HN 1.101 nan 8.290 nan 0.000 0.616 300 T N 0.692 114.939 114.554 -0.511 0.000 3.051 300 T HA 0.401 4.751 4.350 -0.000 0.000 0.356 300 T C 2.232 176.678 174.700 -0.424 0.000 1.204 300 T CA 0.226 61.816 62.100 -0.850 0.000 0.990 300 T CB 0.190 68.680 68.868 -0.630 0.000 1.628 300 T HN 1.061 nan 8.240 nan 0.000 0.550 301 V N 2.214 121.921 119.914 -0.346 0.000 2.282 301 V HA -0.274 3.846 4.120 -0.000 0.000 0.249 301 V C 2.672 178.646 176.094 -0.199 0.000 1.057 301 V CA 2.391 64.552 62.300 -0.231 0.000 1.032 301 V CB -1.181 30.522 31.823 -0.199 0.000 0.645 301 V HN 0.845 nan 8.190 nan 0.000 0.447 302 K N 0.317 120.606 120.400 -0.184 0.000 2.103 302 K HA -0.213 4.107 4.320 -0.000 0.000 0.207 302 K C 2.101 178.616 176.600 -0.141 0.000 1.048 302 K CA 1.945 58.138 56.287 -0.156 0.000 0.930 302 K CB -0.488 31.939 32.500 -0.122 0.000 0.716 302 K HN 0.391 nan 8.250 nan 0.000 0.444 303 L N 1.172 122.322 121.223 -0.122 0.000 2.127 303 L HA 0.082 4.422 4.340 -0.000 0.000 0.203 303 L C 2.127 178.956 176.870 -0.069 0.000 1.080 303 L CA 1.114 55.907 54.840 -0.077 0.000 0.768 303 L CB -0.318 41.717 42.059 -0.039 0.000 0.924 303 L HN 0.087 nan 8.230 nan 0.000 0.444 304 R N -0.241 120.211 120.500 -0.081 0.000 2.147 304 R HA 0.011 4.351 4.340 -0.000 0.000 0.209 304 R C -0.242 176.002 176.300 -0.093 0.000 1.129 304 R CA 1.167 57.245 56.100 -0.037 0.000 0.914 304 R CB -0.450 29.834 30.300 -0.026 0.000 0.771 304 R HN 0.255 nan 8.270 nan 0.000 0.474 305 D N 0.025 120.317 120.400 -0.180 0.000 2.256 305 D HA 0.373 5.013 4.640 -0.000 0.000 0.246 305 D C -1.169 174.923 176.300 -0.347 0.000 1.042 305 D CA -0.390 53.393 54.000 -0.362 0.000 0.841 305 D CB 2.044 42.600 40.800 -0.407 0.000 1.223 305 D HN -0.017 nan 8.370 nan 0.000 0.470 306 L N 0.998 121.979 121.223 -0.403 0.000 2.381 306 L HA 0.751 5.091 4.340 -0.000 0.000 0.268 306 L C -1.283 175.390 176.870 -0.329 0.000 0.997 306 L CA -0.648 53.982 54.840 -0.350 0.000 0.818 306 L CB 1.859 43.699 42.059 -0.365 0.000 1.310 306 L HN 0.488 nan 8.230 nan 0.000 0.416 307 A N 5.631 128.285 122.820 -0.277 0.000 2.323 307 A HA 0.615 4.935 4.320 -0.000 0.000 0.305 307 A C -1.146 176.372 177.584 -0.111 0.000 1.275 307 A CA -0.581 51.353 52.037 -0.172 0.000 0.804 307 A CB 0.624 19.529 19.000 -0.158 0.000 1.152 307 A HN 0.561 nan 8.150 nan 0.000 0.487 308 L N 1.449 122.621 121.223 -0.084 0.000 2.265 308 L HA 0.743 5.083 4.340 -0.000 0.000 0.288 308 L C -0.195 176.644 176.870 -0.052 0.000 1.058 308 L CA -0.384 54.422 54.840 -0.056 0.000 0.809 308 L CB 0.084 42.108 42.059 -0.058 0.000 1.179 308 L HN 0.802 nan 8.230 nan 0.000 0.429 309 E N 3.094 123.261 120.200 -0.055 0.000 2.191 309 E HA 0.445 4.795 4.350 -0.000 0.000 0.263 309 E C 0.155 176.557 176.600 -0.330 0.000 0.881 309 E CA -0.819 55.514 56.400 -0.110 0.000 0.757 309 E CB 2.428 32.136 29.700 0.013 0.000 1.147 309 E HN 0.702 nan 8.360 nan 0.000 0.414 310 R N 3.003 123.183 120.500 -0.533 0.000 2.066 310 R HA 0.191 4.531 4.340 -0.000 0.000 0.224 310 R C 0.188 176.276 176.300 -0.352 0.000 1.122 310 R CA 1.496 57.044 56.100 -0.920 0.000 0.974 310 R CB 0.175 30.037 30.300 -0.729 0.000 0.871 310 R HN 0.649 nan 8.270 nan 0.000 0.435 311 A N -0.529 122.167 122.820 -0.207 0.000 3.251 311 A HA 0.534 4.854 4.320 -0.000 0.000 0.303 311 A C -1.313 176.212 177.584 -0.098 0.000 1.144 311 A CA -0.843 51.133 52.037 -0.103 0.000 0.606 311 A CB 0.635 19.594 19.000 -0.068 0.000 1.494 311 A HN 0.359 nan 8.150 nan 0.000 0.653 312 R N -0.339 120.113 120.500 -0.080 0.000 3.121 312 R HA 0.703 5.043 4.340 -0.000 0.000 0.242 312 R C -0.019 176.241 176.300 -0.067 0.000 1.402 312 R CA -0.774 55.272 56.100 -0.090 0.000 1.042 312 R CB 0.165 30.399 30.300 -0.110 0.000 1.410 312 R HN 0.651 nan 8.270 nan 0.000 0.494 313 R N 0.738 121.199 120.500 -0.065 0.000 2.483 313 R HA 0.183 4.523 4.340 -0.000 0.000 0.329 313 R C -1.077 175.208 176.300 -0.025 0.000 0.961 313 R CA 0.608 56.682 56.100 -0.044 0.000 1.041 313 R CB -0.305 29.969 30.300 -0.043 0.000 0.930 313 R HN 0.650 nan 8.270 nan 0.000 0.413 314 A N 4.865 127.678 122.820 -0.012 0.000 2.292 314 A HA 0.252 4.572 4.320 -0.000 0.000 0.319 314 A C -0.414 177.196 177.584 0.043 0.000 1.206 314 A CA -0.921 51.123 52.037 0.012 0.000 0.835 314 A CB 0.560 19.567 19.000 0.011 0.000 1.164 314 A HN 0.931 nan 8.150 nan 0.000 0.505 315 N N 0.392 119.125 118.700 0.054 0.000 2.499 315 N HA 0.535 5.275 4.740 -0.000 0.000 0.281 315 N C -1.080 174.527 175.510 0.161 0.000 1.098 315 N CA -0.220 52.874 53.050 0.075 0.000 0.979 315 N CB 1.013 39.517 38.487 0.030 0.000 1.121 315 N HN 0.435 nan 8.380 nan 0.000 0.466 316 F N 0.917 120.858 119.950 -0.016 0.000 2.617 316 F HA 0.301 4.828 4.527 -0.000 0.000 0.325 316 F C -1.022 174.771 175.800 -0.012 0.000 1.179 316 F CA -0.644 57.349 58.000 -0.012 0.000 0.965 316 F CB 1.806 40.800 39.000 -0.010 0.000 1.232 316 F HN 0.619 nan 8.300 nan 0.000 0.461 317 Q N 4.769 124.219 119.800 -0.584 0.000 2.290 317 Q HA 0.782 5.122 4.340 -0.000 0.000 0.259 317 Q C -1.410 174.154 176.000 -0.727 0.000 0.941 317 Q CA -0.809 54.705 55.803 -0.481 0.000 0.912 317 Q CB 1.710 30.290 28.738 -0.264 0.000 1.244 317 Q HN 0.808 nan 8.270 nan 0.000 0.441 318 A N 4.161 126.719 122.820 -0.436 0.000 2.323 318 A HA 0.275 4.595 4.320 -0.000 0.000 0.305 318 A C -0.434 177.088 177.584 -0.104 0.000 1.275 318 A CA -0.633 51.241 52.037 -0.272 0.000 0.804 318 A CB 0.688 19.655 19.000 -0.055 0.000 1.152 318 A HN 0.887 nan 8.150 nan 0.000 0.487 319 D N 0.706 121.055 120.400 -0.084 0.000 2.269 319 D HA -0.044 4.596 4.640 -0.000 0.000 0.208 319 D C 0.768 177.100 176.300 0.054 0.000 0.963 319 D CA 1.280 55.273 54.000 -0.012 0.000 0.864 319 D CB 0.297 41.091 40.800 -0.010 0.000 0.936 319 D HN 0.603 nan 8.370 nan 0.000 0.505 320 Q N 1.052 120.877 119.800 0.041 0.000 2.681 320 Q HA 0.358 4.698 4.340 -0.000 0.000 0.222 320 Q C -1.063 174.979 176.000 0.070 0.000 1.258 320 Q CA 0.001 55.842 55.803 0.063 0.000 1.014 320 Q CB -0.601 28.149 28.738 0.021 0.000 1.384 320 Q HN 0.121 nan 8.270 nan 0.000 0.570 321 I N 2.079 122.717 120.570 0.115 0.000 2.730 321 I HA 0.248 4.418 4.170 -0.000 0.000 0.298 321 I C 0.901 177.129 176.117 0.186 0.000 1.089 321 I CA -0.988 60.379 61.300 0.112 0.000 1.041 321 I CB 1.515 39.573 38.000 0.096 0.000 1.235 321 I HN 0.324 nan 8.210 nan 0.000 0.423 322 I N 3.995 124.653 120.570 0.148 0.000 2.229 322 I HA -0.329 3.841 4.170 -0.000 0.000 0.250 322 I C 2.076 178.359 176.117 0.277 0.000 1.096 322 I CA 2.499 63.921 61.300 0.204 0.000 1.358 322 I CB 0.082 38.150 38.000 0.112 0.000 1.047 322 I HN 0.755 nan 8.210 nan 0.000 0.422 323 A N -1.464 121.455 122.820 0.165 0.000 2.169 323 A HA 0.075 4.395 4.320 -0.000 0.000 0.210 323 A C 2.067 179.691 177.584 0.066 0.000 1.168 323 A CA 0.405 52.495 52.037 0.089 0.000 0.813 323 A CB -0.220 18.817 19.000 0.062 0.000 0.861 323 A HN 0.277 nan 8.150 nan 0.000 0.481 324 K N -0.557 119.920 120.400 0.129 0.000 2.116 324 K HA -0.009 4.311 4.320 -0.000 0.000 0.203 324 K C 1.659 178.316 176.600 0.095 0.000 1.052 324 K CA 1.504 57.861 56.287 0.115 0.000 0.952 324 K CB -0.557 32.008 32.500 0.108 0.000 0.729 324 K HN 0.742 nan 8.250 nan 0.000 0.446 325 Y N -0.914 119.402 120.300 0.025 0.000 2.242 325 Y HA 0.021 4.571 4.550 -0.000 0.000 0.291 325 Y C 1.873 177.782 175.900 0.015 0.000 1.137 325 Y CA 1.007 59.116 58.100 0.016 0.000 1.181 325 Y CB -0.778 37.689 38.460 0.012 0.000 0.989 325 Y HN -0.059 nan 8.280 nan 0.000 0.527 326 A N 1.000 123.280 122.820 -0.901 0.000 1.898 326 A HA -0.005 4.315 4.320 -0.000 0.000 0.214 326 A C 2.226 179.638 177.584 -0.286 0.000 1.183 326 A CA 1.655 53.267 52.037 -0.708 0.000 0.622 326 A CB -0.700 17.837 19.000 -0.772 0.000 0.824 326 A HN 0.579 nan 8.150 nan 0.000 0.444 327 M N -1.520 117.963 119.600 -0.194 0.000 2.349 327 M HA 0.129 4.609 4.480 -0.000 0.000 0.266 327 M C 1.474 177.760 176.300 -0.023 0.000 1.076 327 M CA 0.986 56.229 55.300 -0.095 0.000 1.126 327 M CB 0.050 32.601 32.600 -0.082 0.000 1.392 327 M HN 0.617 nan 8.290 nan 0.000 0.440 328 G N -0.097 108.701 108.800 -0.003 0.000 2.143 328 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.248 328 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.248 328 G C 0.219 175.167 174.900 0.080 0.000 0.991 328 G CA 0.147 45.266 45.100 0.031 0.000 0.689 328 G HN 0.700 nan 8.290 nan 0.000 0.522 329 H N 0.942 119.995 119.070 -0.028 0.000 2.989 329 H HA 0.372 4.928 4.556 -0.000 0.000 0.284 329 H C 1.657 176.976 175.328 -0.014 0.000 1.440 329 H CA 0.115 56.151 56.048 -0.021 0.000 1.209 329 H CB -0.561 29.188 29.762 -0.021 0.000 1.453 329 H HN 0.472 nan 8.280 nan 0.000 0.550 330 G N 0.052 108.827 108.800 -0.041 0.000 2.368 330 G HA2 0.032 3.992 3.960 -0.000 0.000 0.233 330 G HA3 0.032 3.992 3.960 -0.000 0.000 0.233 330 G C 0.486 175.312 174.900 -0.124 0.000 1.267 330 G CA -0.026 45.032 45.100 -0.070 0.000 0.873 330 G HN 0.501 nan 8.290 nan 0.000 0.539 331 G N 1.373 110.118 108.800 -0.090 0.000 2.607 331 G HA2 0.447 4.407 3.960 -0.000 0.000 0.332 331 G HA3 0.447 4.407 3.960 -0.000 0.000 0.332 331 G C -0.216 174.638 174.900 -0.077 0.000 1.046 331 G CA -0.589 44.462 45.100 -0.081 0.000 1.099 331 G HN 0.645 nan 8.290 nan 0.000 0.451 332 L N 2.543 123.715 121.223 -0.084 0.000 2.418 332 L HA 0.524 4.864 4.340 -0.000 0.000 0.274 332 L C 0.521 177.379 176.870 -0.020 0.000 1.135 332 L CA -0.282 54.517 54.840 -0.067 0.000 0.870 332 L CB 0.558 42.577 42.059 -0.067 0.000 1.154 332 L HN 0.500 nan 8.230 nan 0.000 0.462 333 R N 6.389 126.902 120.500 0.023 0.000 2.422 333 R HA 0.552 4.892 4.340 -0.000 0.000 0.307 333 R C -2.661 173.679 176.300 0.067 0.000 1.004 333 R CA -1.780 54.357 56.100 0.061 0.000 0.882 333 R CB 1.346 31.718 30.300 0.120 0.000 1.164 333 R HN 0.398 nan 8.270 nan 0.000 0.489 334 P HA 0.024 nan 4.420 nan 0.000 0.268 334 P C -1.287 176.023 177.300 0.017 0.000 1.204 334 P CA 0.195 63.306 63.100 0.019 0.000 0.768 334 P CB 0.717 32.417 31.700 0.001 0.000 0.842 335 E N 1.517 121.722 120.200 0.009 0.000 2.409 335 E HA 0.459 4.809 4.350 -0.000 0.000 0.259 335 E C -0.805 175.779 176.600 -0.026 0.000 0.932 335 E CA -0.829 55.566 56.400 -0.007 0.000 0.809 335 E CB 1.601 31.298 29.700 -0.006 0.000 1.341 335 E HN 0.373 nan 8.360 nan 0.000 0.405 336 A N 2.443 125.241 122.820 -0.036 0.000 2.462 336 A HA 0.649 4.969 4.320 -0.000 0.000 0.243 336 A C -0.061 177.489 177.584 -0.057 0.000 1.076 336 A CA 0.200 52.207 52.037 -0.050 0.000 0.773 336 A CB 0.553 19.520 19.000 -0.056 0.000 1.010 336 A HN 0.631 nan 8.150 nan 0.000 0.493 337 A N 1.048 123.827 122.820 -0.068 0.000 2.527 337 A HA 0.935 5.255 4.320 -0.000 0.000 0.293 337 A C 0.315 177.842 177.584 -0.094 0.000 1.117 337 A CA -0.041 51.948 52.037 -0.081 0.000 0.723 337 A CB 0.903 19.852 19.000 -0.085 0.000 1.313 337 A HN 2.867 nan 8.150 nan 0.000 0.411 338 G N -1.287 107.446 108.800 -0.111 0.000 2.850 338 G HA2 0.517 4.477 3.960 -0.000 0.000 0.686 338 G HA3 0.517 4.477 3.960 -0.000 0.000 0.686 338 G C -0.135 174.730 174.900 -0.059 0.000 1.164 338 G CA -0.050 44.987 45.100 -0.104 0.000 0.826 338 G HN 2.376 nan 8.290 nan 0.000 0.586 339 A N 1.125 123.921 122.820 -0.041 0.000 2.387 339 A HA 1.030 5.350 4.320 -0.000 0.000 0.298 339 A C 0.052 177.651 177.584 0.025 0.000 1.165 339 A CA -0.025 52.015 52.037 0.005 0.000 0.814 339 A CB 2.241 21.244 19.000 0.005 0.000 1.357 339 A HN 2.391 nan 8.150 nan 0.000 0.443 340 V N 0.190 120.156 119.914 0.086 0.000 2.769 340 V HA 0.749 4.869 4.120 -0.000 0.000 0.312 340 V C -1.187 174.854 176.094 -0.088 0.000 1.061 340 V CA -0.406 61.894 62.300 -0.001 0.000 0.931 340 V CB 1.878 33.733 31.823 0.054 0.000 1.010 340 V HN 0.898 nan 8.190 nan 0.000 0.433 341 V N 5.631 125.338 119.914 -0.346 0.000 2.789 341 V HA 0.571 4.691 4.120 -0.000 0.000 0.311 341 V C -1.144 174.601 176.094 -0.582 0.000 1.073 341 V CA -0.572 61.480 62.300 -0.414 0.000 0.921 341 V CB 1.897 33.539 31.823 -0.302 0.000 1.009 341 V HN 0.739 nan 8.190 nan 0.000 0.426 342 F N 2.285 122.030 119.950 -0.340 0.000 2.307 342 F HA 0.594 5.121 4.527 -0.000 0.000 0.369 342 F C 0.467 176.155 175.800 -0.187 0.000 1.076 342 F CA -0.678 57.185 58.000 -0.228 0.000 1.149 342 F CB 1.130 40.001 39.000 -0.216 0.000 1.410 342 F HN 0.325 nan 8.300 nan 0.000 0.481 343 K N 1.482 121.840 120.400 -0.070 0.000 2.138 343 K HA 0.653 4.973 4.320 -0.000 0.000 0.251 343 K C -0.505 176.085 176.600 -0.016 0.000 1.015 343 K CA -0.397 55.853 56.287 -0.062 0.000 0.917 343 K CB 0.999 33.418 32.500 -0.134 0.000 1.021 343 K HN 0.355 nan 8.250 nan 0.000 0.485 344 V N -2.185 117.724 119.914 -0.010 0.000 2.876 344 V HA 0.571 4.691 4.120 -0.000 0.000 0.312 344 V C -0.504 175.582 176.094 -0.013 0.000 1.085 344 V CA -0.966 61.320 62.300 -0.024 0.000 0.945 344 V CB 1.404 33.182 31.823 -0.074 0.000 1.017 344 V HN 0.923 nan 8.190 nan 0.000 0.428 345 E N 0.000 120.190 120.200 -0.016 0.000 2.725 345 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 345 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 345 E CB 0.000 29.693 29.700 -0.011 0.000 0.812 345 E HN 0.000 nan 8.360 nan 0.000 0.440