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 3izg_1_D 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 0.000 176.901 176.870 0.051 0.000 1.165 100 L CA 0.000 54.877 54.840 0.062 0.000 0.813 100 L CB 0.000 42.088 42.059 0.048 0.000 0.961 101 T N 1.670 116.248 114.554 0.040 0.000 2.799 101 T HA 0.838 5.188 4.350 -0.000 0.000 0.286 101 T C -0.113 174.606 174.700 0.032 0.000 0.973 101 T CA 0.205 62.323 62.100 0.029 0.000 1.035 101 T CB 1.566 70.445 68.868 0.019 0.000 0.932 101 T HN 0.525 nan 8.240 nan 0.000 0.469 102 A N 2.725 125.563 122.820 0.030 0.000 3.042 102 A HA 0.795 5.115 4.320 -0.000 0.000 0.229 102 A C -1.147 176.450 177.584 0.022 0.000 1.185 102 A CA -0.878 51.178 52.037 0.033 0.000 0.844 102 A CB 0.680 19.707 19.000 0.045 0.000 1.403 102 A HN 0.682 nan 8.150 nan 0.000 0.555 103 D N 0.563 120.978 120.400 0.026 0.000 2.175 103 D HA 0.430 5.070 4.640 -0.000 0.000 0.248 103 D C -0.780 175.535 176.300 0.024 0.000 1.047 103 D CA -0.110 53.900 54.000 0.017 0.000 0.883 103 D CB 1.652 42.461 40.800 0.013 0.000 1.180 103 D HN 0.090 nan 8.370 nan 0.000 0.438 104 V N 3.197 123.119 119.914 0.013 0.000 2.322 104 V HA 0.148 4.268 4.120 -0.000 0.000 0.258 104 V C 1.012 177.135 176.094 0.047 0.000 1.074 104 V CA 0.131 62.448 62.300 0.027 0.000 0.909 104 V CB -0.020 31.793 31.823 -0.017 0.000 1.090 104 V HN 0.500 nan 8.190 nan 0.000 0.486 105 L N 3.340 124.607 121.223 0.072 0.000 2.860 105 L HA 0.249 4.589 4.340 -0.000 0.000 0.251 105 L C 1.724 178.651 176.870 0.094 0.000 1.041 105 L CA 0.053 54.931 54.840 0.064 0.000 0.985 105 L CB 0.192 42.269 42.059 0.030 0.000 1.656 105 L HN 0.367 nan 8.230 nan 0.000 0.526 106 I N -0.110 120.527 120.570 0.112 0.000 2.439 106 I HA -0.252 3.918 4.170 -0.000 0.000 0.251 106 I C 2.379 178.576 176.117 0.133 0.000 1.139 106 I CA 1.748 63.119 61.300 0.119 0.000 1.438 106 I CB -0.659 37.407 38.000 0.110 0.000 1.085 106 I HN 0.284 nan 8.210 nan 0.000 0.427 107 Y N 2.309 122.635 120.300 0.043 0.000 2.181 107 Y HA -0.271 4.279 4.550 -0.000 0.000 0.288 107 Y C 2.337 178.260 175.900 0.038 0.000 1.146 107 Y CA 1.836 59.959 58.100 0.039 0.000 1.164 107 Y CB 0.014 38.490 38.460 0.027 0.000 0.982 107 Y HN 0.236 nan 8.280 nan 0.000 0.515 108 D N 0.106 120.637 120.400 0.219 0.000 2.097 108 D HA -0.202 4.438 4.640 -0.000 0.000 0.197 108 D C 2.101 178.437 176.300 0.060 0.000 0.984 108 D CA 1.636 55.719 54.000 0.139 0.000 0.826 108 D CB -0.442 40.423 40.800 0.109 0.000 0.973 108 D HN 0.466 nan 8.370 nan 0.000 0.460 109 I N 0.694 121.302 120.570 0.064 0.000 3.001 109 I HA -0.095 4.075 4.170 -0.000 0.000 0.268 109 I C 0.856 177.010 176.117 0.061 0.000 1.267 109 I CA 0.318 61.659 61.300 0.069 0.000 1.472 109 I CB 0.314 38.380 38.000 0.111 0.000 1.089 109 I HN -0.116 nan 8.210 nan 0.000 0.468 110 E N 1.064 121.267 120.200 0.004 0.000 2.277 110 E HA 0.026 4.376 4.350 -0.000 0.000 0.274 110 E C -0.460 176.079 176.600 -0.102 0.000 1.022 110 E CA -0.722 55.649 56.400 -0.048 0.000 0.853 110 E CB 0.753 30.393 29.700 -0.101 0.000 1.086 110 E HN 0.049 nan 8.360 nan 0.000 0.397 111 D N 1.611 121.969 120.400 -0.070 0.000 2.382 111 D HA 0.313 4.953 4.640 -0.000 0.000 0.245 111 D C -1.347 174.887 176.300 -0.109 0.000 1.120 111 D CA 0.198 54.158 54.000 -0.066 0.000 0.890 111 D CB 1.213 41.994 40.800 -0.031 0.000 1.201 111 D HN 0.471 nan 8.370 nan 0.000 0.433 112 A N 3.691 126.456 122.820 -0.091 0.000 2.435 112 A HA 0.730 5.050 4.320 -0.000 0.000 0.304 112 A C -0.718 176.859 177.584 -0.012 0.000 1.064 112 A CA -0.633 51.356 52.037 -0.080 0.000 0.727 112 A CB 1.876 20.798 19.000 -0.129 0.000 1.284 112 A HN 0.543 nan 8.150 nan 0.000 0.415 113 M N 0.495 120.111 119.600 0.027 0.000 3.079 113 M HA 0.478 4.958 4.480 -0.000 0.000 0.277 113 M C -1.795 174.516 176.300 0.018 0.000 1.317 113 M CA -0.508 54.792 55.300 0.000 0.000 0.793 113 M CB 2.221 34.798 32.600 -0.038 0.000 1.690 113 M HN 0.866 nan 8.290 nan 0.000 0.451 114 N N 0.798 119.465 118.700 -0.056 0.000 2.827 114 N HA 0.256 4.996 4.740 -0.000 0.000 0.240 114 N C -1.684 173.801 175.510 -0.043 0.000 1.352 114 N CA -0.165 52.888 53.050 0.005 0.000 0.760 114 N CB 0.628 39.136 38.487 0.035 0.000 1.426 114 N HN 0.486 nan 8.380 nan 0.000 0.561 115 H N 1.244 120.381 119.070 0.113 0.000 2.547 115 H HA 0.223 4.779 4.556 -0.000 0.000 0.362 115 H C -1.046 174.377 175.328 0.160 0.000 1.181 115 H CA 0.154 56.273 56.048 0.119 0.000 1.376 115 H CB 1.429 31.249 29.762 0.097 0.000 1.488 115 H HN 0.442 nan 8.280 nan 0.000 0.583 116 Y N 1.267 121.658 120.300 0.151 0.000 2.346 116 Y HA 0.192 4.742 4.550 0.000 0.000 0.332 116 Y C -0.736 175.204 175.900 0.066 0.000 0.985 116 Y CA -0.301 57.846 58.100 0.079 0.000 1.112 116 Y CB 1.022 39.509 38.460 0.046 0.000 1.170 116 Y HN 0.666 nan 8.280 nan 0.000 0.447 117 D N 2.075 122.270 120.400 -0.342 0.000 3.798 117 D HA 0.059 4.699 4.640 -0.000 0.000 0.296 117 D C 0.281 176.331 176.300 -0.416 0.000 1.489 117 D CA -0.363 53.500 54.000 -0.229 0.000 0.988 117 D CB 1.269 42.032 40.800 -0.062 0.000 1.360 117 D HN 0.393 nan 8.370 nan 0.000 0.641 118 V N 0.991 120.776 119.914 -0.214 0.000 2.719 118 V HA -0.016 4.104 4.120 -0.000 0.000 0.252 118 V C 0.955 176.904 176.094 -0.242 0.000 1.065 118 V CA 1.287 63.469 62.300 -0.196 0.000 1.086 118 V CB -0.198 31.575 31.823 -0.083 0.000 0.700 118 V HN 0.356 nan 8.190 nan 0.000 0.467 119 R N 1.281 121.619 120.500 -0.270 0.000 2.606 119 R HA 0.407 4.747 4.340 -0.000 0.000 0.249 119 R C -0.106 176.000 176.300 -0.323 0.000 1.127 119 R CA 0.292 56.186 56.100 -0.344 0.000 1.133 119 R CB 0.422 30.360 30.300 -0.603 0.000 1.243 119 R HN 0.327 nan 8.270 nan 0.000 0.558 120 S N -0.477 115.043 115.700 -0.301 0.000 2.578 120 S HA 0.548 5.018 4.470 -0.000 0.000 0.283 120 S C -0.394 174.102 174.600 -0.174 0.000 1.195 120 S CA -0.829 57.241 58.200 -0.217 0.000 1.050 120 S CB 1.715 64.788 63.200 -0.211 0.000 1.012 120 S HN 0.596 nan 8.310 nan 0.000 0.511 121 E N 0.630 120.823 120.200 -0.012 0.000 2.429 121 E HA 0.517 4.867 4.350 -0.000 0.000 0.276 121 E C -1.565 175.315 176.600 0.465 0.000 0.953 121 E CA -0.711 55.839 56.400 0.250 0.000 0.787 121 E CB 2.592 32.458 29.700 0.276 0.000 1.307 121 E HN 0.930 nan 8.360 nan 0.000 0.458 122 Y N -2.520 117.942 120.300 0.271 0.000 2.521 122 Y HA 0.494 5.044 4.550 -0.000 0.000 0.326 122 Y C -0.959 175.058 175.900 0.196 0.000 1.176 122 Y CA -1.176 57.025 58.100 0.169 0.000 1.079 122 Y CB 1.376 39.863 38.460 0.045 0.000 1.341 122 Y HN 0.356 nan 8.280 nan 0.000 0.456 123 T N 0.335 114.971 114.554 0.136 0.000 2.840 123 T HA 0.687 5.037 4.350 -0.000 0.000 0.287 123 T C -0.635 174.050 174.700 -0.024 0.000 0.991 123 T CA -0.321 61.797 62.100 0.030 0.000 0.964 123 T CB 1.351 70.275 68.868 0.093 0.000 0.954 123 T HN 1.089 nan 8.240 nan 0.000 0.438 124 S N 3.004 118.660 115.700 -0.073 0.000 2.621 124 S HA 0.398 4.868 4.470 -0.000 0.000 0.302 124 S C 0.352 174.927 174.600 -0.041 0.000 1.093 124 S CA -1.116 57.053 58.200 -0.051 0.000 1.017 124 S CB 1.330 64.494 63.200 -0.061 0.000 1.077 124 S HN 0.940 nan 8.310 nan 0.000 0.517 125 Q N 1.884 121.669 119.800 -0.024 0.000 2.800 125 Q HA 0.286 4.626 4.340 -0.000 0.000 0.261 125 Q C 0.310 176.296 176.000 -0.023 0.000 1.093 125 Q CA -0.292 55.500 55.803 -0.017 0.000 0.943 125 Q CB -0.538 28.198 28.738 -0.004 0.000 1.591 125 Q HN 0.614 nan 8.270 nan 0.000 0.429 126 L N 0.627 121.827 121.223 -0.039 0.000 2.435 126 L HA 0.064 4.404 4.340 -0.000 0.000 0.258 126 L C 0.884 177.732 176.870 -0.037 0.000 1.257 126 L CA 0.732 55.544 54.840 -0.047 0.000 0.823 126 L CB 0.156 42.175 42.059 -0.067 0.000 1.111 126 L HN 0.712 nan 8.230 nan 0.000 0.543 127 G N 1.748 110.523 108.800 -0.043 0.000 2.527 127 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.288 127 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.288 127 G C 0.153 175.035 174.900 -0.031 0.000 0.651 127 G CA -0.137 44.941 45.100 -0.036 0.000 2.096 127 G HN 0.691 nan 8.290 nan 0.000 0.520 128 E N 1.423 121.610 120.200 -0.022 0.000 2.129 128 E HA 0.250 4.600 4.350 -0.000 0.000 0.283 128 E C 0.359 176.950 176.600 -0.014 0.000 1.080 128 E CA -0.449 55.940 56.400 -0.018 0.000 0.867 128 E CB 0.735 30.428 29.700 -0.013 0.000 1.056 128 E HN 0.281 nan 8.360 nan 0.000 0.404 129 S N 4.675 120.366 115.700 -0.015 0.000 3.716 129 S HA 0.046 4.516 4.470 -0.000 0.000 0.254 129 S C 0.450 175.045 174.600 -0.008 0.000 1.209 129 S CA -0.469 57.724 58.200 -0.012 0.000 1.026 129 S CB -0.621 62.571 63.200 -0.014 0.000 1.625 129 S HN 0.537 nan 8.310 nan 0.000 0.500 130 L N 2.592 123.811 121.223 -0.006 0.000 2.376 130 L HA 0.241 4.581 4.340 -0.000 0.000 0.250 130 L C 1.068 177.937 176.870 -0.002 0.000 1.335 130 L CA -0.548 54.291 54.840 -0.003 0.000 1.214 130 L CB -0.907 41.151 42.059 -0.001 0.000 1.395 130 L HN 0.710 nan 8.230 nan 0.000 0.424 131 A N 2.908 125.726 122.820 -0.003 0.000 2.515 131 A HA -0.084 4.236 4.320 -0.000 0.000 0.276 131 A C 1.007 178.590 177.584 -0.001 0.000 1.104 131 A CA 0.157 52.192 52.037 -0.002 0.000 0.822 131 A CB -0.207 18.791 19.000 -0.003 0.000 1.016 131 A HN 0.770 nan 8.150 nan 0.000 0.530 132 M N 3.851 123.451 119.600 0.000 0.000 3.201 132 M HA 0.128 4.608 4.480 -0.000 0.000 0.194 132 M C 1.033 177.334 176.300 0.001 0.000 1.313 132 M CA -0.003 55.297 55.300 0.001 0.000 1.332 132 M CB -0.685 31.916 32.600 0.002 0.000 1.542 132 M HN 0.786 nan 8.290 nan 0.000 0.428 133 A N 0.806 123.626 122.820 0.000 0.000 2.594 133 A HA 0.257 4.577 4.320 -0.000 0.000 0.291 133 A C 1.432 179.017 177.584 0.001 0.000 1.374 133 A CA 0.555 52.592 52.037 0.000 0.000 1.025 133 A CB -0.441 18.559 19.000 -0.000 0.000 1.072 133 A HN 0.812 nan 8.150 nan 0.000 0.555 134 A N 2.410 125.230 122.820 0.001 0.000 2.139 134 A HA -0.022 4.298 4.320 -0.000 0.000 0.221 134 A C 1.511 179.096 177.584 0.001 0.000 1.159 134 A CA 1.929 53.967 52.037 0.001 0.000 0.662 134 A CB -0.610 18.391 19.000 0.002 0.000 0.796 134 A HN 1.199 nan 8.150 nan 0.000 0.463 135 D N -3.734 116.666 120.400 0.001 0.000 4.570 135 D HA -0.236 4.404 4.640 -0.000 0.000 0.219 135 D C 1.328 177.628 176.300 0.000 0.000 0.595 135 D CA 4.146 58.147 54.000 0.000 0.000 1.484 135 D CB -1.477 39.323 40.800 0.000 0.000 0.932 135 D HN 1.799 nan 8.370 nan 0.000 0.407 136 G N -0.126 108.674 108.800 0.001 0.000 2.536 136 G HA2 0.051 4.011 3.960 -0.000 0.000 0.277 136 G HA3 0.051 4.011 3.960 -0.000 0.000 0.277 136 G C 0.857 175.757 174.900 0.000 0.000 1.155 136 G CA 2.248 47.348 45.100 0.001 0.000 0.960 136 G HN 1.607 nan 8.290 nan 0.000 0.544 137 A N -0.973 121.847 122.820 0.000 0.000 2.911 137 A HA 0.657 4.977 4.320 -0.000 0.000 0.202 137 A C 1.187 178.771 177.584 0.000 0.000 2.026 137 A CA 1.458 53.495 52.037 0.000 0.000 0.923 137 A CB -0.365 18.635 19.000 0.000 0.000 1.859 137 A HN 2.168 nan 8.150 nan 0.000 0.782 138 V N 1.049 120.963 119.914 -0.000 0.000 2.240 138 V HA 0.389 4.509 4.120 -0.000 0.000 0.265 138 V C -0.137 175.957 176.094 -0.000 0.000 1.073 138 V CA -0.543 61.757 62.300 -0.000 0.000 0.857 138 V CB -0.734 31.089 31.823 -0.000 0.000 1.114 138 V HN 0.635 nan 8.190 nan 0.000 0.469 139 L N 5.552 126.775 121.223 -0.000 0.000 3.897 139 L HA -0.191 4.149 4.340 -0.000 0.000 0.455 139 L C 1.181 178.051 176.870 -0.001 0.000 0.962 139 L CA 1.094 55.934 54.840 -0.001 0.000 0.710 139 L CB 0.203 42.262 42.059 -0.001 0.000 1.129 139 L HN 0.851 nan 8.230 nan 0.000 0.849 140 A N 4.616 127.435 122.820 -0.001 0.000 3.004 140 A HA 0.201 4.521 4.320 -0.000 0.000 0.286 140 A C 0.577 178.160 177.584 -0.001 0.000 1.632 140 A CA -0.481 51.556 52.037 -0.001 0.000 1.339 140 A CB -0.108 18.891 19.000 -0.001 0.000 1.136 140 A HN 0.726 nan 8.150 nan 0.000 0.577 141 E N 2.708 122.907 120.200 -0.002 0.000 2.924 141 E HA -0.025 4.325 4.350 -0.000 0.000 0.236 141 E C 0.352 176.951 176.600 -0.003 0.000 1.028 141 E CA 0.079 56.478 56.400 -0.002 0.000 0.952 141 E CB -0.720 28.978 29.700 -0.002 0.000 0.918 141 E HN 0.658 nan 8.360 nan 0.000 0.536 142 I N 2.060 122.629 120.570 -0.002 0.000 3.353 142 I HA -0.180 3.990 4.170 -0.000 0.000 0.323 142 I C 1.029 177.144 176.117 -0.004 0.000 1.254 142 I CA 0.659 61.957 61.300 -0.003 0.000 1.395 142 I CB -0.256 37.742 38.000 -0.003 0.000 1.387 142 I HN 0.539 nan 8.210 nan 0.000 0.504 143 A N 5.097 127.914 122.820 -0.004 0.000 2.247 143 A HA 0.285 4.605 4.320 -0.000 0.000 0.205 143 A C 1.205 178.785 177.584 -0.006 0.000 1.261 143 A CA 0.528 52.562 52.037 -0.005 0.000 0.853 143 A CB -0.967 18.031 19.000 -0.005 0.000 0.793 143 A HN 1.001 nan 8.150 nan 0.000 0.487 144 G N 0.022 108.818 108.800 -0.006 0.000 2.788 144 G HA2 0.485 4.445 3.960 -0.000 0.000 0.327 144 G HA3 0.485 4.445 3.960 -0.000 0.000 0.327 144 G C -0.539 174.356 174.900 -0.008 0.000 1.249 144 G CA -0.487 44.608 45.100 -0.008 0.000 1.063 144 G HN 0.268 nan 8.290 nan 0.000 0.497 145 L N 3.607 124.824 121.223 -0.010 0.000 2.456 145 L HA 0.287 4.627 4.340 -0.000 0.000 0.272 145 L C 1.335 178.198 176.870 -0.012 0.000 1.189 145 L CA -0.695 54.138 54.840 -0.011 0.000 0.846 145 L CB 0.471 42.522 42.059 -0.013 0.000 1.111 145 L HN 0.654 nan 8.230 nan 0.000 0.475 146 C N 3.227 122.520 119.300 -0.010 0.000 2.698 146 C HA 0.149 4.609 4.460 -0.000 0.000 0.394 146 C C 1.020 176.001 174.990 -0.016 0.000 1.358 146 C CA -0.700 58.311 59.018 -0.010 0.000 1.428 146 C CB -1.863 25.873 27.740 -0.006 0.000 2.259 146 C HN 0.825 nan 8.230 nan 0.000 0.614 147 N N 1.012 119.700 118.700 -0.019 0.000 2.236 147 N HA 0.025 4.765 4.740 -0.000 0.000 0.196 147 N C 0.541 176.032 175.510 -0.032 0.000 1.114 147 N CA -0.011 53.023 53.050 -0.028 0.000 0.859 147 N CB 0.502 38.972 38.487 -0.029 0.000 0.982 147 N HN 0.752 nan 8.380 nan 0.000 0.493 148 V N 3.235 123.134 119.914 -0.024 0.000 2.484 148 V HA -0.087 4.033 4.120 -0.000 0.000 0.276 148 V C 0.679 176.753 176.094 -0.033 0.000 0.976 148 V CA -0.217 62.067 62.300 -0.025 0.000 1.141 148 V CB -0.754 31.061 31.823 -0.012 0.000 0.975 148 V HN 0.325 nan 8.190 nan 0.000 0.466 149 E N 5.571 125.736 120.200 -0.059 0.000 2.392 149 E HA 0.392 4.742 4.350 -0.000 0.000 0.259 149 E C -0.536 176.008 176.600 -0.094 0.000 1.108 149 E CA -0.521 55.826 56.400 -0.089 0.000 0.916 149 E CB 0.928 30.551 29.700 -0.128 0.000 0.989 149 E HN 0.586 nan 8.360 nan 0.000 0.432 150 S N 2.035 117.665 115.700 -0.116 0.000 2.776 150 S HA 0.301 4.771 4.470 -0.000 0.000 0.284 150 S C -0.782 173.700 174.600 -0.197 0.000 1.160 150 S CA -1.031 57.090 58.200 -0.132 0.000 1.051 150 S CB 1.173 64.312 63.200 -0.102 0.000 1.037 150 S HN 0.376 nan 8.310 nan 0.000 0.485 151 K N 1.382 121.598 120.400 -0.306 0.000 2.288 151 K HA 0.536 4.856 4.320 -0.000 0.000 0.234 151 K C -1.343 175.411 176.600 0.257 0.000 1.037 151 K CA -0.774 55.439 56.287 -0.123 0.000 0.914 151 K CB 1.545 33.878 32.500 -0.277 0.000 1.197 151 K HN 0.643 nan 8.250 nan 0.000 0.471 152 Y N 0.633 121.036 120.300 0.172 0.000 2.391 152 Y HA 0.390 4.940 4.550 -0.000 0.000 0.341 152 Y C -1.179 174.785 175.900 0.106 0.000 0.965 152 Y CA -0.628 57.544 58.100 0.121 0.000 1.067 152 Y CB 1.400 39.871 38.460 0.019 0.000 1.199 152 Y HN 0.475 nan 8.280 nan 0.000 0.450 153 N N 5.132 123.610 118.700 -0.370 0.000 2.369 153 N HA 0.169 4.909 4.740 -0.000 0.000 0.287 153 N C -2.048 173.179 175.510 -0.472 0.000 1.067 153 N CA -0.662 52.200 53.050 -0.314 0.000 0.888 153 N CB 2.529 40.890 38.487 -0.210 0.000 1.616 153 N HN 0.785 nan 8.380 nan 0.000 0.482 154 E N 2.458 122.470 120.200 -0.312 0.000 2.244 154 E HA 0.405 4.755 4.350 -0.000 0.000 0.260 154 E C -1.713 174.820 176.600 -0.112 0.000 0.884 154 E CA -0.412 55.845 56.400 -0.238 0.000 0.777 154 E CB 1.302 30.885 29.700 -0.195 0.000 1.197 154 E HN 0.640 nan 8.360 nan 0.000 0.416 155 N N 3.157 121.789 118.700 -0.113 0.000 3.127 155 N HA 0.222 4.962 4.740 -0.000 0.000 0.239 155 N C -1.399 174.065 175.510 -0.077 0.000 1.407 155 N CA -0.659 52.347 53.050 -0.074 0.000 0.891 155 N CB 0.951 39.401 38.487 -0.061 0.000 1.447 155 N HN 0.301 nan 8.380 nan 0.000 0.507 156 I N 1.959 122.494 120.570 -0.058 0.000 2.668 156 I HA 0.010 4.180 4.170 -0.000 0.000 0.285 156 I C 0.402 176.486 176.117 -0.055 0.000 1.168 156 I CA 0.500 61.766 61.300 -0.056 0.000 1.424 156 I CB -0.497 37.475 38.000 -0.045 0.000 1.377 156 I HN 0.602 nan 8.210 nan 0.000 0.560 157 E N 4.506 124.672 120.200 -0.058 0.000 2.694 157 E HA 0.007 4.357 4.350 -0.000 0.000 0.250 157 E C 0.866 177.447 176.600 -0.032 0.000 0.963 157 E CA 0.026 56.396 56.400 -0.049 0.000 0.949 157 E CB 0.284 29.959 29.700 -0.043 0.000 0.911 157 E HN 0.779 nan 8.360 nan 0.000 0.500 158 G N 4.197 112.980 108.800 -0.028 0.000 2.147 158 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.269 158 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.269 158 G C -0.193 174.707 174.900 -0.001 0.000 0.912 158 G CA -0.229 44.864 45.100 -0.012 0.000 1.057 158 G HN 0.244 nan 8.290 nan 0.000 0.364 159 L N 1.772 122.992 121.223 -0.005 0.000 2.439 159 L HA 0.714 5.054 4.340 -0.000 0.000 0.261 159 L C 1.006 177.882 176.870 0.010 0.000 1.153 159 L CA 0.417 55.260 54.840 0.004 0.000 0.808 159 L CB 1.482 43.540 42.059 -0.002 0.000 1.126 159 L HN 0.579 nan 8.230 nan 0.000 0.460 160 G N -0.560 108.252 108.800 0.019 0.000 3.870 160 G HA2 0.096 4.056 3.960 -0.000 0.000 0.239 160 G HA3 0.096 4.056 3.960 -0.000 0.000 0.239 160 G C -0.368 174.549 174.900 0.029 0.000 3.909 160 G CA -0.484 44.629 45.100 0.022 0.000 0.525 160 G HN 0.598 nan 8.290 nan 0.000 0.243 161 T N 0.431 115.004 114.554 0.032 0.000 2.937 161 T HA 0.520 4.870 4.350 -0.000 0.000 0.316 161 T C 0.636 175.359 174.700 0.038 0.000 1.079 161 T CA 1.060 63.185 62.100 0.040 0.000 1.131 161 T CB 0.659 69.554 68.868 0.045 0.000 1.000 161 T HN 1.555 nan 8.240 nan 0.000 0.549 162 A N 3.882 126.728 122.820 0.043 0.000 2.375 162 A HA 0.559 4.879 4.320 -0.000 0.000 0.291 162 A C 0.111 177.732 177.584 0.061 0.000 1.160 162 A CA -0.661 51.403 52.037 0.045 0.000 0.747 162 A CB 1.409 20.429 19.000 0.033 0.000 1.170 162 A HN 0.812 nan 8.150 nan 0.000 0.458 163 T N 2.269 116.880 114.554 0.094 0.000 2.767 163 T HA 0.563 4.913 4.350 -0.000 0.000 0.288 163 T C -0.627 174.211 174.700 0.230 0.000 0.963 163 T CA -0.081 62.127 62.100 0.180 0.000 1.019 163 T CB 0.068 69.040 68.868 0.172 0.000 0.923 163 T HN 0.580 nan 8.240 nan 0.000 0.468 164 V N 6.956 126.902 119.914 0.054 0.000 2.656 164 V HA 0.511 4.631 4.120 -0.000 0.000 0.307 164 V C 0.314 176.015 176.094 -0.654 0.000 1.051 164 V CA -1.109 61.068 62.300 -0.206 0.000 0.893 164 V CB 1.816 33.574 31.823 -0.108 0.000 0.999 164 V HN 0.926 nan 8.190 nan 0.000 0.426 165 I N 1.931 121.982 120.570 -0.866 0.000 2.720 165 I HA 0.172 4.342 4.170 -0.000 0.000 0.287 165 I C 1.585 177.516 176.117 -0.310 0.000 1.090 165 I CA 0.224 61.059 61.300 -0.776 0.000 1.384 165 I CB 1.196 38.929 38.000 -0.446 0.000 1.420 165 I HN 0.938 nan 8.210 nan 0.000 0.575 166 E N 2.167 122.252 120.200 -0.192 0.000 2.110 166 E HA -0.243 4.107 4.350 -0.000 0.000 0.193 166 E C 1.672 178.222 176.600 -0.083 0.000 0.988 166 E CA 1.976 58.313 56.400 -0.104 0.000 0.804 166 E CB 0.076 29.738 29.700 -0.062 0.000 0.745 166 E HN 0.945 nan 8.360 nan 0.000 0.458 167 T N -1.964 112.542 114.554 -0.080 0.000 2.746 167 T HA -0.129 4.221 4.350 -0.000 0.000 0.267 167 T C 1.975 176.641 174.700 -0.057 0.000 1.039 167 T CA 1.775 63.841 62.100 -0.056 0.000 1.142 167 T CB -0.723 68.119 68.868 -0.044 0.000 0.866 167 T HN 0.011 nan 8.240 nan 0.000 0.444 168 T N 1.355 115.863 114.554 -0.076 0.000 2.904 168 T HA -0.023 4.327 4.350 -0.000 0.000 0.267 168 T C 2.034 176.696 174.700 -0.063 0.000 1.059 168 T CA 1.203 63.264 62.100 -0.066 0.000 1.137 168 T CB -0.355 68.469 68.868 -0.074 0.000 0.879 168 T HN 0.392 nan 8.240 nan 0.000 0.467 169 Q N 1.658 121.411 119.800 -0.077 0.000 2.170 169 Q HA -0.013 4.327 4.340 -0.000 0.000 0.203 169 Q C 1.739 177.711 176.000 -0.047 0.000 0.976 169 Q CA 1.698 57.463 55.803 -0.064 0.000 0.858 169 Q CB -0.336 28.358 28.738 -0.074 0.000 0.907 169 Q HN 0.642 nan 8.270 nan 0.000 0.433 170 N N -0.975 117.699 118.700 -0.044 0.000 2.368 170 N HA -0.016 4.724 4.740 -0.000 0.000 0.176 170 N C 1.338 176.831 175.510 -0.028 0.000 1.021 170 N CA 0.539 53.569 53.050 -0.033 0.000 0.888 170 N CB 0.000 38.468 38.487 -0.031 0.000 0.995 170 N HN 0.092 nan 8.380 nan 0.000 0.437 171 K N 0.801 121.182 120.400 -0.031 0.000 2.057 171 K HA 0.057 4.377 4.320 -0.000 0.000 0.206 171 K C -0.197 176.389 176.600 -0.023 0.000 1.050 171 K CA 0.877 57.149 56.287 -0.025 0.000 0.935 171 K CB 0.118 32.603 32.500 -0.026 0.000 0.715 171 K HN 0.102 nan 8.250 nan 0.000 0.439 172 A N -0.370 122.435 122.820 -0.026 0.000 2.332 172 A HA 0.609 4.929 4.320 -0.000 0.000 0.300 172 A C 0.146 177.714 177.584 -0.026 0.000 1.153 172 A CA -0.229 51.794 52.037 -0.023 0.000 0.764 172 A CB 1.636 20.623 19.000 -0.022 0.000 1.174 172 A HN 0.291 nan 8.150 nan 0.000 0.467 173 A N 2.309 125.116 122.820 -0.022 0.000 2.016 173 A HA 0.139 4.459 4.320 -0.000 0.000 0.217 173 A C 1.499 179.070 177.584 -0.021 0.000 1.162 173 A CA 0.948 52.972 52.037 -0.022 0.000 0.662 173 A CB -0.232 18.757 19.000 -0.019 0.000 0.812 173 A HN 0.686 nan 8.150 nan 0.000 0.450 174 L N -0.482 120.729 121.223 -0.019 0.000 2.217 174 L HA -0.081 4.259 4.340 -0.000 0.000 0.211 174 L C 2.565 179.424 176.870 -0.018 0.000 1.107 174 L CA 2.144 56.974 54.840 -0.017 0.000 0.783 174 L CB -1.991 40.060 42.059 -0.014 0.000 0.919 174 L HN 0.438 nan 8.230 nan 0.000 0.442 175 T N -0.830 113.712 114.554 -0.021 0.000 2.897 175 T HA -0.211 4.139 4.350 -0.000 0.000 0.271 175 T C 1.550 176.236 174.700 -0.024 0.000 1.084 175 T CA 1.693 63.779 62.100 -0.022 0.000 1.123 175 T CB 0.026 68.878 68.868 -0.028 0.000 0.865 175 T HN 0.324 nan 8.240 nan 0.000 0.496 176 D N -0.004 120.380 120.400 -0.026 0.000 2.110 176 D HA -0.028 4.612 4.640 -0.000 0.000 0.202 176 D C 2.280 178.568 176.300 -0.021 0.000 0.975 176 D CA 1.095 55.079 54.000 -0.027 0.000 0.839 176 D CB -0.106 40.675 40.800 -0.031 0.000 0.996 176 D HN 0.335 nan 8.370 nan 0.000 0.464 177 Q N -0.359 119.430 119.800 -0.019 0.000 2.167 177 Q HA -0.027 4.313 4.340 -0.000 0.000 0.202 177 Q C 2.235 178.227 176.000 -0.014 0.000 0.970 177 Q CA 0.697 56.490 55.803 -0.016 0.000 0.855 177 Q CB -0.072 28.657 28.738 -0.015 0.000 0.911 177 Q HN 0.193 nan 8.270 nan 0.000 0.438 178 V N 0.463 120.369 119.914 -0.013 0.000 2.323 178 V HA -0.241 3.879 4.120 -0.000 0.000 0.244 178 V C 2.136 178.224 176.094 -0.010 0.000 1.041 178 V CA 1.664 63.958 62.300 -0.011 0.000 1.025 178 V CB -1.049 30.767 31.823 -0.010 0.000 0.656 178 V HN 0.431 nan 8.190 nan 0.000 0.451 179 A N -0.099 122.715 122.820 -0.010 0.000 1.865 179 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 179 A C 2.132 179.712 177.584 -0.006 0.000 1.191 179 A CA 1.968 54.001 52.037 -0.007 0.000 0.623 179 A CB -0.692 18.303 19.000 -0.009 0.000 0.826 179 A HN 0.411 nan 8.150 nan 0.000 0.444 180 L N -0.123 121.094 121.223 -0.009 0.000 2.043 180 L HA -0.135 4.205 4.340 -0.000 0.000 0.212 180 L C 2.589 179.453 176.870 -0.011 0.000 1.075 180 L CA 1.986 56.821 54.840 -0.009 0.000 0.752 180 L CB -0.849 41.204 42.059 -0.011 0.000 0.891 180 L HN 0.433 nan 8.230 nan 0.000 0.432 181 G N -2.025 106.767 108.800 -0.013 0.000 2.744 181 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.211 181 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.211 181 G C 1.681 176.571 174.900 -0.016 0.000 1.143 181 G CA 0.402 45.492 45.100 -0.016 0.000 0.788 181 G HN 0.338 nan 8.290 nan 0.000 0.534 182 K N 0.684 121.077 120.400 -0.011 0.000 2.240 182 K HA 0.050 4.370 4.320 -0.000 0.000 0.202 182 K C 2.352 178.949 176.600 -0.006 0.000 1.053 182 K CA 0.771 57.054 56.287 -0.007 0.000 0.973 182 K CB 0.024 32.523 32.500 -0.002 0.000 0.924 182 K HN 0.383 nan 8.250 nan 0.000 0.477 183 E N 1.237 121.435 120.200 -0.003 0.000 2.208 183 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 183 E C 2.104 178.700 176.600 -0.007 0.000 0.988 183 E CA 0.819 57.220 56.400 0.001 0.000 0.828 183 E CB -0.533 29.172 29.700 0.009 0.000 0.763 183 E HN 0.370 nan 8.360 nan 0.000 0.478 184 I N 1.357 121.917 120.570 -0.018 0.000 2.091 184 I HA -0.295 3.875 4.170 -0.000 0.000 0.239 184 I C 2.089 178.173 176.117 -0.054 0.000 1.061 184 I CA 1.419 62.697 61.300 -0.036 0.000 1.317 184 I CB -0.032 37.943 38.000 -0.043 0.000 1.031 184 I HN 0.080 nan 8.210 nan 0.000 0.401 185 I N 1.712 122.252 120.570 -0.051 0.000 2.208 185 I HA -0.270 3.900 4.170 -0.000 0.000 0.245 185 I C 2.973 179.071 176.117 -0.032 0.000 1.097 185 I CA 1.614 62.881 61.300 -0.055 0.000 1.363 185 I CB -2.204 35.773 38.000 -0.038 0.000 1.051 185 I HN 0.362 nan 8.210 nan 0.000 0.413 186 A N 1.174 123.987 122.820 -0.011 0.000 1.859 186 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 186 A C 2.436 180.029 177.584 0.015 0.000 1.198 186 A CA 2.667 54.710 52.037 0.010 0.000 0.629 186 A CB -0.906 18.104 19.000 0.017 0.000 0.830 186 A HN 0.451 nan 8.150 nan 0.000 0.446 187 A N -1.471 121.352 122.820 0.004 0.000 2.178 187 A HA 0.389 4.709 4.320 -0.000 0.000 0.211 187 A C 1.874 179.454 177.584 -0.006 0.000 1.157 187 A CA 0.528 52.571 52.037 0.010 0.000 0.780 187 A CB -0.307 18.697 19.000 0.007 0.000 0.828 187 A HN 0.443 nan 8.150 nan 0.000 0.476 188 L N -0.116 121.079 121.223 -0.047 0.000 2.492 188 L HA -0.045 4.295 4.340 -0.000 0.000 0.223 188 L C 2.479 179.329 176.870 -0.032 0.000 1.132 188 L CA 1.532 56.306 54.840 -0.110 0.000 0.850 188 L CB -0.090 41.807 42.059 -0.270 0.000 0.966 188 L HN 0.642 nan 8.230 nan 0.000 0.454 189 T N -5.312 109.245 114.554 0.005 0.000 3.023 189 T HA 0.006 4.356 4.350 -0.000 0.000 0.249 189 T C 1.746 176.485 174.700 0.066 0.000 1.050 189 T CA -0.131 61.996 62.100 0.046 0.000 1.088 189 T CB 0.095 68.983 68.868 0.034 0.000 0.946 189 T HN 0.055 nan 8.240 nan 0.000 0.480 190 K N 1.387 121.822 120.400 0.059 0.000 2.283 190 K HA 0.202 4.522 4.320 -0.000 0.000 0.202 190 K C 2.463 179.103 176.600 0.066 0.000 1.048 190 K CA 0.881 57.212 56.287 0.074 0.000 0.948 190 K CB -0.295 32.252 32.500 0.079 0.000 0.742 190 K HN 0.463 nan 8.250 nan 0.000 0.458 191 A N 1.909 124.769 122.820 0.067 0.000 1.821 191 A HA -0.193 4.127 4.320 -0.000 0.000 0.215 191 A C 1.943 179.596 177.584 0.115 0.000 1.216 191 A CA 1.393 53.483 52.037 0.087 0.000 0.615 191 A CB -0.653 18.448 19.000 0.168 0.000 0.862 191 A HN 0.193 nan 8.150 nan 0.000 0.450 192 R N -0.227 120.383 120.500 0.182 0.000 2.165 192 R HA -0.273 4.067 4.340 -0.000 0.000 0.254 192 R C 2.321 178.707 176.300 0.145 0.000 1.153 192 R CA 1.733 57.934 56.100 0.169 0.000 0.971 192 R CB -0.799 29.603 30.300 0.170 0.000 0.878 192 R HN 0.563 nan 8.270 nan 0.000 0.449 193 A N 1.301 124.197 122.820 0.127 0.000 1.845 193 A HA -0.031 4.289 4.320 -0.000 0.000 0.215 193 A C 2.222 179.956 177.584 0.251 0.000 1.195 193 A CA 1.561 53.680 52.037 0.136 0.000 0.616 193 A CB -0.734 18.314 19.000 0.080 0.000 0.832 193 A HN 0.416 nan 8.150 nan 0.000 0.443 194 A N -1.219 121.695 122.820 0.158 0.000 2.261 194 A HA 0.432 4.752 4.320 -0.000 0.000 0.208 194 A C 1.599 178.936 177.584 -0.411 0.000 1.223 194 A CA 0.463 52.497 52.037 -0.006 0.000 0.833 194 A CB -0.497 18.431 19.000 -0.120 0.000 0.830 194 A HN 0.463 nan 8.150 nan 0.000 0.483 195 L N -1.564 119.700 121.223 0.068 0.000 2.537 195 L HA 0.027 4.367 4.340 -0.000 0.000 0.224 195 L C 2.542 179.666 176.870 0.422 0.000 1.065 195 L CA 1.143 56.045 54.840 0.103 0.000 0.860 195 L CB -0.141 41.959 42.059 0.068 0.000 1.086 195 L HN 0.509 nan 8.230 nan 0.000 0.482 196 T N -2.863 111.937 114.554 0.410 0.000 2.967 196 T HA 0.108 4.458 4.350 -0.000 0.000 0.238 196 T C 0.696 175.359 174.700 -0.062 0.000 1.024 196 T CA 0.173 62.397 62.100 0.206 0.000 1.234 196 T CB 0.246 69.166 68.868 0.086 0.000 0.931 196 T HN -0.105 nan 8.240 nan 0.000 0.417 197 K N 1.166 121.508 120.400 -0.096 0.000 2.707 197 K HA 0.442 4.762 4.320 -0.000 0.000 0.283 197 K C -1.092 175.454 176.600 -0.090 0.000 1.105 197 K CA -0.133 55.800 56.287 -0.590 0.000 1.018 197 K CB 1.783 33.850 32.500 -0.721 0.000 1.315 197 K HN 0.381 nan 8.250 nan 0.000 0.495 198 N N 0.093 118.948 118.700 0.259 0.000 2.512 198 N HA 0.267 5.007 4.740 -0.000 0.000 0.184 198 N C -1.518 174.013 175.510 0.035 0.000 1.823 198 N CA -0.309 52.726 53.050 -0.025 0.000 1.376 198 N CB 0.777 39.217 38.487 -0.078 0.000 1.534 198 N HN 0.182 nan 8.380 nan 0.000 0.698 199 Y N 1.593 122.027 120.300 0.223 0.000 2.686 199 Y HA 0.474 5.024 4.550 -0.000 0.000 0.331 199 Y C -0.659 175.264 175.900 0.039 0.000 0.996 199 Y CA -0.953 57.225 58.100 0.130 0.000 1.293 199 Y CB 0.772 39.281 38.460 0.081 0.000 1.092 199 Y HN 0.013 nan 8.280 nan 0.000 0.524 200 V N 5.557 125.557 119.914 0.143 0.000 2.811 200 V HA 0.046 4.165 4.120 -0.000 0.000 0.302 200 V C -1.249 174.852 176.094 0.011 0.000 1.063 200 V CA -1.088 61.186 62.300 -0.043 0.000 1.088 200 V CB 1.132 32.872 31.823 -0.139 0.000 0.982 200 V HN 0.473 nan 8.190 nan 0.000 0.485 201 P HA -0.174 nan 4.420 nan 0.000 0.217 201 P C 0.365 177.653 177.300 -0.020 0.000 1.158 201 P CA 1.730 64.809 63.100 -0.035 0.000 0.887 201 P CB 0.047 31.704 31.700 -0.072 0.000 0.792 202 A N -0.453 122.354 122.820 -0.020 0.000 2.409 202 A HA 0.501 4.821 4.320 -0.000 0.000 0.262 202 A C 0.394 178.005 177.584 0.045 0.000 1.113 202 A CA -0.064 51.978 52.037 0.008 0.000 0.790 202 A CB -0.240 18.767 19.000 0.011 0.000 1.046 202 A HN 0.216 nan 8.150 nan 0.000 0.496 203 A N 3.703 126.553 122.820 0.049 0.000 2.526 203 A HA 0.387 4.707 4.320 -0.000 0.000 0.267 203 A C -0.149 177.505 177.584 0.117 0.000 1.095 203 A CA 0.121 52.203 52.037 0.075 0.000 0.775 203 A CB -0.482 18.547 19.000 0.048 0.000 1.036 203 A HN 0.811 nan 8.150 nan 0.000 0.510 204 D N 0.583 121.091 120.400 0.181 0.000 2.385 204 D HA 0.373 5.013 4.640 -0.000 0.000 0.254 204 D C 0.532 176.960 176.300 0.213 0.000 1.053 204 D CA -0.484 53.648 54.000 0.219 0.000 0.992 204 D CB 0.671 41.674 40.800 0.339 0.000 1.145 204 D HN 0.576 nan 8.370 nan 0.000 0.523 205 R N 0.895 121.510 120.500 0.191 0.000 2.489 205 R HA 0.168 4.508 4.340 -0.000 0.000 0.287 205 R C -0.534 175.908 176.300 0.237 0.000 1.053 205 R CA -0.347 55.870 56.100 0.194 0.000 1.036 205 R CB 0.445 30.862 30.300 0.195 0.000 0.966 205 R HN 0.292 nan 8.270 nan 0.000 0.432 206 V N 6.947 126.992 119.914 0.217 0.000 2.485 206 V HA 0.095 4.215 4.120 -0.000 0.000 0.287 206 V C -0.677 175.516 176.094 0.164 0.000 1.022 206 V CA 0.545 62.967 62.300 0.203 0.000 1.067 206 V CB -0.054 31.872 31.823 0.172 0.000 0.967 206 V HN 0.622 nan 8.190 nan 0.000 0.479 207 F N 6.269 126.198 119.950 -0.035 0.000 2.575 207 F HA 0.540 5.067 4.527 -0.000 0.000 0.330 207 F C 0.151 175.929 175.800 -0.036 0.000 1.056 207 F CA -0.529 57.459 58.000 -0.020 0.000 0.964 207 F CB 1.639 40.604 39.000 -0.058 0.000 1.258 207 F HN 0.578 nan 8.300 nan 0.000 0.484 208 Y N 1.075 121.198 120.300 -0.295 0.000 2.976 208 Y HA 0.096 4.646 4.550 -0.000 0.000 0.214 208 Y C 1.383 177.316 175.900 0.055 0.000 0.927 208 Y CA 0.767 58.861 58.100 -0.009 0.000 1.000 208 Y CB -0.598 37.786 38.460 -0.127 0.000 1.069 208 Y HN 0.670 nan 8.280 nan 0.000 0.462 209 C N 1.217 120.489 119.300 -0.048 0.000 2.560 209 C HA 0.239 4.699 4.460 -0.000 0.000 0.334 209 C C -0.147 174.768 174.990 -0.126 0.000 1.404 209 C CA -1.331 57.331 59.018 -0.592 0.000 2.410 209 C CB -0.318 26.899 27.740 -0.872 0.000 2.268 209 C HN 0.645 nan 8.230 nan 0.000 0.673 210 D N 0.666 120.958 120.400 -0.180 0.000 2.372 210 D HA 0.264 4.904 4.640 -0.000 0.000 0.243 210 D C -2.708 173.561 176.300 -0.053 0.000 1.121 210 D CA -1.146 52.809 54.000 -0.076 0.000 0.898 210 D CB -0.397 40.367 40.800 -0.060 0.000 1.202 210 D HN 0.374 nan 8.370 nan 0.000 0.428 211 P HA -0.006 nan 4.420 nan 0.000 0.265 211 P C 0.043 177.296 177.300 -0.079 0.000 1.187 211 P CA 0.034 63.083 63.100 -0.086 0.000 0.766 211 P CB 0.571 32.212 31.700 -0.098 0.000 0.820 212 D N 0.598 120.936 120.400 -0.103 0.000 2.083 212 D HA -0.103 4.537 4.640 -0.000 0.000 0.225 212 D C 1.767 177.985 176.300 -0.137 0.000 0.974 212 D CA 1.396 55.323 54.000 -0.121 0.000 0.906 212 D CB -0.841 39.867 40.800 -0.153 0.000 1.028 212 D HN 0.273 nan 8.370 nan 0.000 0.446 213 S N -1.637 113.947 115.700 -0.192 0.000 2.470 213 S HA 0.087 4.557 4.470 -0.000 0.000 0.222 213 S C -0.454 174.157 174.600 0.019 0.000 1.024 213 S CA -0.005 58.128 58.200 -0.111 0.000 0.931 213 S CB -0.044 63.105 63.200 -0.085 0.000 0.791 213 S HN 0.376 nan 8.310 nan 0.000 0.513 214 Y N -1.915 118.331 120.300 -0.091 0.000 2.677 214 Y HA 0.599 5.149 4.550 -0.000 0.000 0.334 214 Y C -0.418 175.412 175.900 -0.118 0.000 1.196 214 Y CA -1.491 56.538 58.100 -0.117 0.000 1.059 214 Y CB 0.293 38.688 38.460 -0.109 0.000 1.315 214 Y HN -0.268 nan 8.280 nan 0.000 0.455 215 S N 1.372 117.034 115.700 -0.063 0.000 2.784 215 S HA 0.415 4.885 4.470 -0.000 0.000 0.322 215 S C 0.107 174.692 174.600 -0.025 0.000 1.234 215 S CA 0.606 58.696 58.200 -0.182 0.000 1.064 215 S CB -0.492 62.270 63.200 -0.731 0.000 0.787 215 S HN 0.930 nan 8.310 nan 0.000 0.506 216 A N 3.443 126.311 122.820 0.080 0.000 2.387 216 A HA 0.740 5.060 4.320 -0.000 0.000 0.298 216 A C -0.135 177.557 177.584 0.181 0.000 1.165 216 A CA -0.899 51.190 52.037 0.087 0.000 0.814 216 A CB 0.628 19.604 19.000 -0.039 0.000 1.357 216 A HN 0.792 nan 8.150 nan 0.000 0.443 217 I N 0.991 121.608 120.570 0.077 0.000 2.648 217 I HA 0.095 4.265 4.170 -0.000 0.000 0.284 217 I C 0.026 176.061 176.117 -0.138 0.000 1.153 217 I CA -0.408 60.874 61.300 -0.030 0.000 1.426 217 I CB 0.385 38.364 38.000 -0.034 0.000 1.381 217 I HN 0.592 nan 8.210 nan 0.000 0.571 218 L N 8.572 129.596 121.223 -0.331 0.000 2.462 218 L HA 0.375 4.715 4.340 -0.000 0.000 0.272 218 L C -0.105 176.511 176.870 -0.423 0.000 1.166 218 L CA 0.177 54.678 54.840 -0.565 0.000 0.880 218 L CB 0.316 41.948 42.059 -0.713 0.000 1.142 218 L HN 0.804 nan 8.230 nan 0.000 0.473 219 A N 4.849 127.408 122.820 -0.434 0.000 2.386 219 A HA 0.818 5.138 4.320 -0.000 0.000 0.308 219 A C -0.385 177.244 177.584 0.074 0.000 1.128 219 A CA -0.333 51.680 52.037 -0.039 0.000 0.789 219 A CB 1.289 20.379 19.000 0.150 0.000 1.325 219 A HN 0.954 nan 8.150 nan 0.000 0.437 220 A N 0.554 123.409 122.820 0.059 0.000 2.409 220 A HA 0.573 4.893 4.320 -0.000 0.000 0.262 220 A C -0.455 177.197 177.584 0.113 0.000 1.113 220 A CA -0.094 51.985 52.037 0.069 0.000 0.790 220 A CB -0.475 18.540 19.000 0.024 0.000 1.046 220 A HN 0.736 nan 8.150 nan 0.000 0.496 221 L N 3.398 124.695 121.223 0.124 0.000 2.322 221 L HA 0.308 4.648 4.340 -0.000 0.000 0.279 221 L C 1.666 178.576 176.870 0.067 0.000 1.036 221 L CA -0.489 54.411 54.840 0.100 0.000 0.807 221 L CB 0.886 43.017 42.059 0.121 0.000 1.226 221 L HN 0.869 nan 8.230 nan 0.000 0.433 222 M N 1.744 121.375 119.600 0.051 0.000 2.065 222 M HA 0.031 4.511 4.480 -0.000 0.000 0.259 222 M C -1.259 175.068 176.300 0.046 0.000 1.071 222 M CA 1.564 56.887 55.300 0.039 0.000 1.109 222 M CB -1.220 31.395 32.600 0.025 0.000 1.313 222 M HN 0.474 nan 8.290 nan 0.000 0.408 223 P HA 0.179 nan 4.420 nan 0.000 0.274 223 P C 0.213 177.550 177.300 0.063 0.000 1.246 223 P CA -0.248 62.892 63.100 0.066 0.000 0.795 223 P CB 0.216 31.974 31.700 0.095 0.000 1.006 224 N N -0.249 118.483 118.700 0.055 0.000 2.069 224 N HA -0.115 4.625 4.740 -0.000 0.000 0.191 224 N C 0.772 176.318 175.510 0.060 0.000 1.031 224 N CA 1.257 54.336 53.050 0.049 0.000 0.852 224 N CB -0.819 37.692 38.487 0.041 0.000 1.018 224 N HN 0.508 nan 8.380 nan 0.000 0.423 225 A N 0.163 123.024 122.820 0.068 0.000 2.252 225 A HA 0.722 5.042 4.320 -0.000 0.000 0.305 225 A C -0.120 177.520 177.584 0.094 0.000 1.097 225 A CA -0.346 51.740 52.037 0.082 0.000 0.849 225 A CB 0.529 19.572 19.000 0.072 0.000 1.142 225 A HN 0.255 nan 8.150 nan 0.000 0.499 226 A N 0.996 123.886 122.820 0.117 0.000 2.450 226 A HA 0.511 4.831 4.320 -0.000 0.000 0.255 226 A C 0.205 177.825 177.584 0.061 0.000 1.096 226 A CA -0.028 52.077 52.037 0.113 0.000 0.778 226 A CB -0.306 18.792 19.000 0.163 0.000 1.031 226 A HN 0.881 nan 8.150 nan 0.000 0.494 227 N N -0.546 118.182 118.700 0.046 0.000 3.470 227 N HA 0.372 5.112 4.740 -0.000 0.000 0.361 227 N C 0.579 176.104 175.510 0.025 0.000 1.536 227 N CA -0.503 52.570 53.050 0.038 0.000 0.642 227 N CB -0.242 38.338 38.487 0.156 0.000 2.002 227 N HN 0.501 nan 8.380 nan 0.000 0.620 228 Y N 1.024 121.318 120.300 -0.010 0.000 2.264 228 Y HA -0.250 4.300 4.550 -0.000 0.000 0.282 228 Y C 2.066 177.952 175.900 -0.023 0.000 1.204 228 Y CA 1.622 59.714 58.100 -0.013 0.000 1.228 228 Y CB -0.719 37.734 38.460 -0.012 0.000 0.971 228 Y HN 0.515 nan 8.280 nan 0.000 0.538 229 A N 0.014 122.888 122.820 0.090 0.000 2.139 229 A HA -0.195 4.125 4.320 -0.000 0.000 0.221 229 A C 2.440 180.021 177.584 -0.006 0.000 1.159 229 A CA 1.532 53.573 52.037 0.007 0.000 0.662 229 A CB -1.105 17.849 19.000 -0.078 0.000 0.796 229 A HN 0.480 nan 8.150 nan 0.000 0.463 230 A N -0.118 122.699 122.820 -0.005 0.000 1.851 230 A HA -0.129 4.191 4.320 -0.000 0.000 0.216 230 A C 2.150 179.744 177.584 0.017 0.000 1.195 230 A CA 1.625 53.658 52.037 -0.008 0.000 0.622 230 A CB -0.669 18.309 19.000 -0.037 0.000 0.831 230 A HN 0.514 nan 8.150 nan 0.000 0.444 231 L N -0.778 120.459 121.223 0.024 0.000 2.083 231 L HA -0.115 4.225 4.340 -0.000 0.000 0.209 231 L C 2.358 179.262 176.870 0.056 0.000 1.083 231 L CA 2.149 57.016 54.840 0.046 0.000 0.752 231 L CB -0.696 41.405 42.059 0.070 0.000 0.899 231 L HN 0.460 nan 8.230 nan 0.000 0.433 232 I N -0.147 120.457 120.570 0.056 0.000 2.830 232 I HA -0.221 3.949 4.170 -0.000 0.000 0.263 232 I C 1.933 178.069 176.117 0.032 0.000 1.230 232 I CA 0.891 62.217 61.300 0.042 0.000 1.480 232 I CB -0.142 37.878 38.000 0.034 0.000 1.095 232 I HN 0.228 nan 8.210 nan 0.000 0.455 233 D N 1.229 121.647 120.400 0.030 0.000 2.107 233 D HA -0.023 4.617 4.640 -0.000 0.000 0.204 233 D C -0.736 175.601 176.300 0.061 0.000 0.978 233 D CA 1.440 55.453 54.000 0.022 0.000 0.852 233 D CB -1.692 39.108 40.800 -0.001 0.000 1.008 233 D HN 0.233 nan 8.370 nan 0.000 0.458 234 P HA -0.068 nan 4.420 nan 0.000 0.234 234 P C 1.019 178.409 177.300 0.149 0.000 1.167 234 P CA 0.916 64.148 63.100 0.221 0.000 0.763 234 P CB 0.072 31.938 31.700 0.276 0.000 0.835 235 E N 0.671 120.926 120.200 0.091 0.000 2.230 235 E HA -0.128 4.222 4.350 -0.000 0.000 0.192 235 E C 1.921 178.556 176.600 0.057 0.000 0.987 235 E CA 0.508 56.948 56.400 0.067 0.000 0.841 235 E CB 0.093 29.825 29.700 0.053 0.000 0.783 235 E HN -0.077 nan 8.360 nan 0.000 0.481 236 K N 0.210 120.640 120.400 0.050 0.000 2.211 236 K HA -0.031 4.289 4.320 -0.000 0.000 0.203 236 K C 1.433 178.064 176.600 0.051 0.000 1.050 236 K CA 1.269 57.577 56.287 0.036 0.000 0.945 236 K CB -0.243 32.266 32.500 0.015 0.000 0.732 236 K HN 0.111 nan 8.250 nan 0.000 0.451 237 G N -0.496 108.356 108.800 0.086 0.000 3.379 237 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.253 237 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.253 237 G C 0.626 175.612 174.900 0.144 0.000 1.262 237 G CA 0.181 45.362 45.100 0.136 0.000 0.959 237 G HN 0.305 nan 8.290 nan 0.000 0.524 238 S N 0.009 115.763 115.700 0.090 0.000 2.554 238 S HA 0.210 4.680 4.470 -0.000 0.000 0.226 238 S C 1.603 176.232 174.600 0.049 0.000 0.980 238 S CA -0.226 58.013 58.200 0.065 0.000 0.939 238 S CB -0.212 63.018 63.200 0.051 0.000 0.832 238 S HN 0.470 nan 8.310 nan 0.000 0.486 239 I N -0.495 120.105 120.570 0.050 0.000 6.006 239 I HA 0.350 4.520 4.170 -0.000 0.000 0.187 239 I C 2.224 178.363 176.117 0.038 0.000 0.901 239 I CA -0.341 60.981 61.300 0.037 0.000 1.529 239 I CB -0.728 37.291 38.000 0.032 0.000 1.326 239 I HN -0.051 nan 8.210 nan 0.000 0.447 240 R N 1.185 121.706 120.500 0.035 0.000 2.119 240 R HA -0.137 4.203 4.340 -0.000 0.000 0.246 240 R C 0.429 176.758 176.300 0.048 0.000 1.146 240 R CA 1.554 57.675 56.100 0.035 0.000 0.962 240 R CB -0.655 29.663 30.300 0.030 0.000 0.863 240 R HN 0.655 nan 8.270 nan 0.000 0.442 241 N N 0.233 118.974 118.700 0.068 0.000 2.445 241 N HA 0.083 4.823 4.740 -0.000 0.000 0.264 241 N C -0.416 175.163 175.510 0.116 0.000 1.227 241 N CA -0.239 52.876 53.050 0.108 0.000 0.963 241 N CB 1.111 39.685 38.487 0.145 0.000 1.188 241 N HN -0.157 nan 8.380 nan 0.000 0.491 242 V N 1.512 121.508 119.914 0.137 0.000 2.775 242 V HA 0.151 4.271 4.120 -0.000 0.000 0.299 242 V C 0.938 177.079 176.094 0.079 0.000 1.062 242 V CA -0.236 62.103 62.300 0.066 0.000 1.063 242 V CB 0.521 32.351 31.823 0.011 0.000 0.994 242 V HN 0.656 nan 8.190 nan 0.000 0.483 243 M N 2.038 121.601 119.600 -0.061 0.000 2.705 243 M HA 0.874 5.354 4.480 -0.000 0.000 0.272 243 M C 0.483 176.506 176.300 -0.463 0.000 1.172 243 M CA 0.022 55.267 55.300 -0.091 0.000 0.901 243 M CB 1.140 33.739 32.600 -0.000 0.000 1.516 243 M HN 0.961 nan 8.290 nan 0.000 0.530 244 G N 1.134 109.748 108.800 -0.309 0.000 2.738 244 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.262 244 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.262 244 G C -1.310 173.248 174.900 -0.570 0.000 1.032 244 G CA -0.545 44.363 45.100 -0.319 0.000 1.278 244 G HN 0.629 nan 8.290 nan 0.000 0.537 245 F N 0.090 120.040 119.950 -0.000 0.000 2.520 245 F HA 0.535 5.062 4.527 -0.000 0.000 0.322 245 F C 0.603 176.400 175.800 -0.004 0.000 1.103 245 F CA -1.144 56.855 58.000 -0.001 0.000 0.926 245 F CB 1.803 40.804 39.000 0.003 0.000 1.154 245 F HN 0.186 nan 8.300 nan 0.000 0.453 246 E N 2.082 122.382 120.200 0.166 0.000 2.168 246 E HA 0.142 4.492 4.350 -0.000 0.000 0.254 246 E C -0.617 176.038 176.600 0.093 0.000 1.228 246 E CA -0.025 56.427 56.400 0.087 0.000 0.956 246 E CB -0.004 29.732 29.700 0.061 0.000 1.031 246 E HN 0.246 nan 8.360 nan 0.000 0.441 247 V N 4.312 124.273 119.914 0.077 0.000 2.446 247 V HA -0.014 4.106 4.120 -0.000 0.000 0.276 247 V C 0.321 176.444 176.094 0.049 0.000 1.030 247 V CA -0.281 62.054 62.300 0.059 0.000 1.033 247 V CB 1.037 32.891 31.823 0.051 0.000 0.993 247 V HN 0.378 nan 8.190 nan 0.000 0.477 248 V N 6.204 126.144 119.914 0.044 0.000 2.406 248 V HA 0.490 4.610 4.120 -0.000 0.000 0.272 248 V C 0.003 176.132 176.094 0.059 0.000 1.043 248 V CA 0.092 62.422 62.300 0.050 0.000 0.915 248 V CB 1.379 33.231 31.823 0.050 0.000 0.988 248 V HN 1.061 nan 8.190 nan 0.000 0.466 249 E N 4.191 124.441 120.200 0.084 0.000 2.340 249 E HA 0.609 4.959 4.350 -0.000 0.000 0.273 249 E C -0.927 175.763 176.600 0.151 0.000 0.891 249 E CA -0.860 55.614 56.400 0.124 0.000 0.757 249 E CB 2.398 32.164 29.700 0.111 0.000 1.231 249 E HN 0.725 nan 8.360 nan 0.000 0.439 250 V N 1.540 121.587 119.914 0.222 0.000 2.811 250 V HA 0.263 4.383 4.120 -0.000 0.000 0.302 250 V C -2.044 174.153 176.094 0.173 0.000 1.063 250 V CA -1.177 61.273 62.300 0.250 0.000 1.088 250 V CB 0.823 32.889 31.823 0.406 0.000 0.982 250 V HN 0.734 nan 8.190 nan 0.000 0.485 251 P HA -0.100 nan 4.420 nan 0.000 0.220 251 P C 0.917 178.156 177.300 -0.102 0.000 1.144 251 P CA 1.741 64.802 63.100 -0.065 0.000 0.800 251 P CB -0.047 31.546 31.700 -0.179 0.000 0.772 252 H N -1.291 117.812 119.070 0.055 0.000 2.307 252 H HA 0.017 4.573 4.556 -0.000 0.000 0.303 252 H C 1.846 177.204 175.328 0.051 0.000 1.073 252 H CA 1.015 57.088 56.048 0.042 0.000 1.338 252 H CB -1.144 28.634 29.762 0.027 0.000 1.389 252 H HN 0.043 nan 8.280 nan 0.000 0.503 253 L N 0.117 121.472 121.223 0.219 0.000 2.376 253 L HA -0.093 4.247 4.340 -0.000 0.000 0.219 253 L C 1.956 178.897 176.870 0.118 0.000 1.133 253 L CA 0.880 55.816 54.840 0.159 0.000 0.816 253 L CB -0.246 41.930 42.059 0.195 0.000 0.933 253 L HN 0.358 nan 8.230 nan 0.000 0.449 254 T N -0.184 114.434 114.554 0.107 0.000 2.770 254 T HA -0.104 4.246 4.350 -0.000 0.000 0.263 254 T C 2.025 176.762 174.700 0.062 0.000 1.039 254 T CA 1.303 63.451 62.100 0.080 0.000 1.142 254 T CB -0.119 68.792 68.868 0.073 0.000 0.868 254 T HN 0.424 nan 8.240 nan 0.000 0.435 255 A N 1.257 124.107 122.820 0.049 0.000 1.968 255 A HA 0.243 4.563 4.320 -0.000 0.000 0.217 255 A C 2.566 180.177 177.584 0.045 0.000 1.169 255 A CA 1.555 53.614 52.037 0.037 0.000 0.638 255 A CB -1.175 17.836 19.000 0.018 0.000 0.812 255 A HN 0.498 nan 8.150 nan 0.000 0.446 256 G N -0.350 108.488 108.800 0.063 0.000 2.402 256 G HA2 0.049 4.009 3.960 -0.000 0.000 0.216 256 G HA3 0.049 4.009 3.960 -0.000 0.000 0.216 256 G C 1.490 176.421 174.900 0.052 0.000 1.162 256 G CA 1.162 46.299 45.100 0.061 0.000 0.777 256 G HN 0.642 nan 8.290 nan 0.000 0.539 257 G N 1.023 109.856 108.800 0.055 0.000 2.408 257 G HA2 0.083 4.043 3.960 -0.000 0.000 0.217 257 G HA3 0.083 4.043 3.960 -0.000 0.000 0.217 257 G C 1.954 176.871 174.900 0.029 0.000 1.150 257 G CA 1.309 46.434 45.100 0.041 0.000 0.776 257 G HN 0.625 nan 8.290 nan 0.000 0.542 258 A N 0.312 123.152 122.820 0.033 0.000 2.172 258 A HA 0.303 4.623 4.320 -0.000 0.000 0.216 258 A C 2.390 179.985 177.584 0.018 0.000 1.154 258 A CA 1.863 53.913 52.037 0.023 0.000 0.701 258 A CB -0.363 18.652 19.000 0.025 0.000 0.789 258 A HN 0.479 nan 8.150 nan 0.000 0.465 259 G N -2.216 106.599 108.800 0.024 0.000 2.645 259 G HA2 0.305 4.265 3.960 -0.000 0.000 0.207 259 G HA3 0.305 4.265 3.960 -0.000 0.000 0.207 259 G C 0.801 175.715 174.900 0.023 0.000 1.145 259 G CA 1.046 46.159 45.100 0.022 0.000 0.831 259 G HN 0.454 nan 8.290 nan 0.000 0.563 260 T N -0.356 114.215 114.554 0.028 0.000 2.804 260 T HA 0.600 4.950 4.350 -0.000 0.000 0.272 260 T C -0.041 174.681 174.700 0.036 0.000 0.986 260 T CA 0.125 62.244 62.100 0.032 0.000 0.999 260 T CB 1.044 69.934 68.868 0.037 0.000 1.307 260 T HN 0.430 nan 8.240 nan 0.000 0.586 261 A N 2.240 125.089 122.820 0.049 0.000 2.545 261 A HA 0.494 4.814 4.320 -0.000 0.000 0.253 261 A C 0.560 178.185 177.584 0.068 0.000 1.074 261 A CA 0.348 52.427 52.037 0.071 0.000 0.760 261 A CB -0.264 18.792 19.000 0.093 0.000 1.005 261 A HN 0.665 nan 8.150 nan 0.000 0.506 262 R N 1.300 121.819 120.500 0.031 0.000 3.270 262 R HA 0.311 4.651 4.340 -0.000 0.000 0.252 262 R C 0.921 177.066 176.300 -0.259 0.000 1.331 262 R CA -0.646 55.402 56.100 -0.088 0.000 1.028 262 R CB -0.252 29.997 30.300 -0.084 0.000 1.450 262 R HN 0.808 nan 8.270 nan 0.000 0.471 263 E N 0.511 120.433 120.200 -0.464 0.000 2.077 263 E HA -0.047 4.303 4.350 -0.000 0.000 0.193 263 E C 0.432 176.933 176.600 -0.165 0.000 0.989 263 E CA 1.346 57.465 56.400 -0.469 0.000 0.800 263 E CB -0.009 29.460 29.700 -0.385 0.000 0.746 263 E HN 0.495 nan 8.360 nan 0.000 0.452 264 G N -0.204 108.518 108.800 -0.129 0.000 2.544 264 G HA2 0.167 4.127 3.960 -0.000 0.000 0.313 264 G HA3 0.167 4.127 3.960 -0.000 0.000 0.313 264 G C 0.230 175.109 174.900 -0.035 0.000 1.316 264 G CA -0.318 44.743 45.100 -0.065 0.000 0.944 264 G HN -0.067 nan 8.290 nan 0.000 0.489 265 T N 0.980 115.531 114.554 -0.004 0.000 2.803 265 T HA -0.100 4.250 4.350 -0.000 0.000 0.269 265 T C 1.480 176.181 174.700 0.002 0.000 1.052 265 T CA 1.998 64.104 62.100 0.009 0.000 1.136 265 T CB -0.426 68.455 68.868 0.021 0.000 0.864 265 T HN 0.744 nan 8.240 nan 0.000 0.467 266 T N -0.290 114.260 114.554 -0.007 0.000 2.767 266 T HA 0.634 4.984 4.350 -0.000 0.000 0.284 266 T C 0.518 175.209 174.700 -0.015 0.000 0.973 266 T CA -0.110 61.984 62.100 -0.009 0.000 0.996 266 T CB 1.112 69.972 68.868 -0.012 0.000 0.927 266 T HN 0.724 nan 8.240 nan 0.000 0.456 267 G N 2.277 111.075 108.800 -0.005 0.000 2.796 267 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.571 267 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.571 267 G C -0.169 174.740 174.900 0.014 0.000 1.370 267 G CA -0.365 44.739 45.100 0.007 0.000 0.856 267 G HN 0.809 nan 8.290 nan 0.000 0.538 268 Q N -0.080 119.746 119.800 0.045 0.000 2.969 268 Q HA 0.197 4.537 4.340 -0.000 0.000 0.324 268 Q C 2.513 178.501 176.000 -0.020 0.000 1.146 268 Q CA 1.004 56.828 55.803 0.034 0.000 0.399 268 Q CB -0.295 28.493 28.738 0.083 0.000 5.481 268 Q HN 0.553 nan 8.270 nan 0.000 0.323 269 K N -0.474 119.921 120.400 -0.009 0.000 2.155 269 K HA -0.038 4.282 4.320 -0.000 0.000 0.203 269 K C 0.220 176.654 176.600 -0.277 0.000 1.052 269 K CA 1.044 57.261 56.287 -0.117 0.000 0.948 269 K CB -0.049 32.440 32.500 -0.018 0.000 0.728 269 K HN 0.303 nan 8.250 nan 0.000 0.448 270 H N -1.671 117.462 119.070 0.105 0.000 2.717 270 H HA 0.296 4.852 4.556 -0.000 0.000 0.366 270 H C -1.288 174.137 175.328 0.162 0.000 1.132 270 H CA -0.976 55.174 56.048 0.171 0.000 1.180 270 H CB 1.613 31.602 29.762 0.378 0.000 1.678 270 H HN -0.305 nan 8.280 nan 0.000 0.537 271 V N 4.066 124.018 119.914 0.063 0.000 2.403 271 V HA 0.138 4.258 4.120 -0.000 0.000 0.265 271 V C -0.603 175.317 176.094 -0.290 0.000 1.034 271 V CA 0.515 62.770 62.300 -0.076 0.000 1.036 271 V CB -1.524 30.216 31.823 -0.138 0.000 1.032 271 V HN 0.480 nan 8.190 nan 0.000 0.478 272 F N 4.306 124.283 119.950 0.045 0.000 2.631 272 F HA 0.612 5.139 4.527 -0.000 0.000 0.308 272 F C -2.268 173.545 175.800 0.021 0.000 1.097 272 F CA -2.095 55.925 58.000 0.032 0.000 0.952 272 F CB 2.019 41.039 39.000 0.034 0.000 1.307 272 F HN 0.293 nan 8.300 nan 0.000 0.450 273 P HA 0.424 nan 4.420 nan 0.000 0.272 273 P C -1.080 176.289 177.300 0.114 0.000 1.230 273 P CA -0.446 62.734 63.100 0.133 0.000 0.788 273 P CB 0.581 32.346 31.700 0.108 0.000 0.949 274 A N 1.696 124.555 122.820 0.064 0.000 2.351 274 A HA 0.319 4.639 4.320 -0.000 0.000 0.257 274 A C 0.180 177.783 177.584 0.032 0.000 1.087 274 A CA -0.283 51.779 52.037 0.042 0.000 0.798 274 A CB -0.798 18.210 19.000 0.013 0.000 1.033 274 A HN 0.709 nan 8.150 nan 0.000 0.488 275 N N -0.590 118.125 118.700 0.026 0.000 2.746 275 N HA -0.152 4.588 4.740 -0.000 0.000 0.250 275 N C -0.602 174.914 175.510 0.011 0.000 1.055 275 N CA 1.823 54.884 53.050 0.019 0.000 0.699 275 N CB -1.060 37.438 38.487 0.018 0.000 0.919 275 N HN 0.801 nan 8.380 nan 0.000 0.548 276 K N -1.031 119.367 120.400 -0.003 0.000 2.579 276 K HA 0.576 4.896 4.320 -0.000 0.000 0.284 276 K C -0.325 176.227 176.600 -0.081 0.000 0.990 276 K CA -0.485 55.788 56.287 -0.024 0.000 0.880 276 K CB 1.306 33.807 32.500 0.002 0.000 1.488 276 K HN 0.109 nan 8.250 nan 0.000 0.425 277 G N 2.541 111.279 108.800 -0.102 0.000 2.404 277 G HA2 0.092 4.052 3.960 -0.000 0.000 0.289 277 G HA3 0.092 4.052 3.960 -0.000 0.000 0.289 277 G C 0.091 174.784 174.900 -0.346 0.000 1.074 277 G CA 0.209 45.210 45.100 -0.166 0.000 1.210 277 G HN 0.682 nan 8.290 nan 0.000 0.434 278 E N 2.374 122.288 120.200 -0.477 0.000 4.092 278 E HA 0.699 5.049 4.350 -0.000 0.000 0.295 278 E C 0.444 176.419 176.600 -1.042 0.000 0.821 278 E CA -0.611 55.144 56.400 -1.074 0.000 1.543 278 E CB 0.945 30.252 29.700 -0.655 0.000 2.143 278 E HN 0.484 nan 8.360 nan 0.000 0.465 279 G N 1.013 109.433 108.800 -0.633 0.000 2.608 279 G HA2 0.363 4.323 3.960 -0.000 0.000 0.285 279 G HA3 0.363 4.323 3.960 -0.000 0.000 0.285 279 G C -1.174 173.783 174.900 0.095 0.000 1.407 279 G CA -0.471 44.420 45.100 -0.349 0.000 1.276 279 G HN 0.456 nan 8.290 nan 0.000 0.587 280 N N -0.120 118.632 118.700 0.087 0.000 3.117 280 N HA 0.549 5.289 4.740 -0.000 0.000 0.332 280 N C 0.352 176.000 175.510 0.231 0.000 1.385 280 N CA -0.187 52.968 53.050 0.175 0.000 0.683 280 N CB -0.171 38.360 38.487 0.074 0.000 1.272 280 N HN 0.769 nan 8.380 nan 0.000 0.522 281 V N -1.123 118.860 119.914 0.116 0.000 2.572 281 V HA 0.224 4.344 4.120 -0.000 0.000 0.291 281 V C 1.224 177.371 176.094 0.088 0.000 1.039 281 V CA -0.227 62.129 62.300 0.094 0.000 1.055 281 V CB -0.372 31.479 31.823 0.046 0.000 0.969 281 V HN 0.978 nan 8.190 nan 0.000 0.482 282 K N 1.294 121.754 120.400 0.101 0.000 3.507 282 K HA -0.271 4.049 4.320 -0.000 0.000 0.306 282 K C 0.175 176.777 176.600 0.004 0.000 1.228 282 K CA 1.704 58.024 56.287 0.054 0.000 1.016 282 K CB -1.807 30.708 32.500 0.024 0.000 1.305 282 K HN 0.863 nan 8.250 nan 0.000 0.417 283 V N -0.490 119.415 119.914 -0.014 0.000 3.870 283 V HA 0.709 4.829 4.120 -0.000 0.000 0.310 283 V C -1.169 174.842 176.094 -0.137 0.000 1.501 283 V CA -0.194 62.054 62.300 -0.086 0.000 0.934 283 V CB 1.566 33.325 31.823 -0.107 0.000 1.140 283 V HN 0.453 nan 8.190 nan 0.000 0.476 284 A N 1.301 124.034 122.820 -0.144 0.000 2.303 284 A HA 0.706 5.026 4.320 -0.000 0.000 0.317 284 A C -0.393 177.124 177.584 -0.112 0.000 1.149 284 A CA -0.332 51.592 52.037 -0.190 0.000 0.822 284 A CB 0.919 19.798 19.000 -0.202 0.000 1.131 284 A HN 0.654 nan 8.150 nan 0.000 0.493 285 K N 0.363 120.690 120.400 -0.122 0.000 2.090 285 K HA 0.381 4.701 4.320 -0.000 0.000 0.249 285 K C -1.347 175.228 176.600 -0.043 0.000 0.995 285 K CA -0.435 55.826 56.287 -0.043 0.000 0.914 285 K CB 0.860 33.359 32.500 -0.002 0.000 1.057 285 K HN 0.746 nan 8.250 nan 0.000 0.462 286 D N 0.632 121.033 120.400 0.002 0.000 2.498 286 D HA 0.316 4.956 4.640 -0.000 0.000 0.247 286 D C -1.501 174.819 176.300 0.034 0.000 1.070 286 D CA -0.524 53.484 54.000 0.013 0.000 0.842 286 D CB 0.989 41.807 40.800 0.031 0.000 1.361 286 D HN 0.318 nan 8.370 nan 0.000 0.484 287 N N 2.566 121.287 118.700 0.034 0.000 2.573 287 N HA 0.358 5.098 4.740 -0.000 0.000 0.262 287 N C -1.117 174.427 175.510 0.055 0.000 1.029 287 N CA -0.417 52.664 53.050 0.052 0.000 0.882 287 N CB 1.575 40.090 38.487 0.047 0.000 1.204 287 N HN 0.321 nan 8.380 nan 0.000 0.519 288 V N -0.042 119.917 119.914 0.074 0.000 3.001 288 V HA 0.654 4.774 4.120 -0.000 0.000 0.314 288 V C -0.195 175.964 176.094 0.109 0.000 1.099 288 V CA -1.058 61.288 62.300 0.078 0.000 0.989 288 V CB 2.108 33.972 31.823 0.068 0.000 1.040 288 V HN 0.334 nan 8.190 nan 0.000 0.434 289 I N 3.886 124.522 120.570 0.109 0.000 2.428 289 I HA 0.793 4.963 4.170 -0.000 0.000 0.289 289 I C 1.044 177.229 176.117 0.112 0.000 1.019 289 I CA 1.767 63.151 61.300 0.139 0.000 1.351 289 I CB 0.909 38.995 38.000 0.143 0.000 1.412 289 I HN 1.422 nan 8.210 nan 0.000 0.513 290 G N 6.384 115.258 108.800 0.123 0.000 2.493 290 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.206 290 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.206 290 G C -0.243 174.731 174.900 0.124 0.000 1.109 290 G CA -0.183 44.969 45.100 0.085 0.000 0.689 290 G HN 0.508 nan 8.290 nan 0.000 0.516 291 L N 2.914 124.211 121.223 0.123 0.000 2.287 291 L HA 0.596 4.936 4.340 -0.000 0.000 0.280 291 L C 0.393 177.361 176.870 0.164 0.000 1.055 291 L CA -0.744 54.160 54.840 0.107 0.000 0.863 291 L CB -0.679 41.414 42.059 0.056 0.000 1.245 291 L HN 0.414 nan 8.230 nan 0.000 0.432 292 F N 1.815 121.817 119.950 0.087 0.000 2.378 292 F HA 0.636 5.163 4.527 -0.000 0.000 0.325 292 F C 0.221 176.090 175.800 0.115 0.000 1.097 292 F CA -1.127 56.933 58.000 0.101 0.000 1.079 292 F CB 0.873 39.929 39.000 0.094 0.000 1.240 292 F HN 0.333 nan 8.300 nan 0.000 0.519 293 M N 4.325 123.997 119.600 0.121 0.000 2.216 293 M HA 0.180 4.660 4.480 -0.000 0.000 0.356 293 M C -0.784 175.565 176.300 0.082 0.000 1.205 293 M CA 0.016 55.329 55.300 0.021 0.000 1.122 293 M CB 0.701 33.352 32.600 0.085 0.000 1.571 293 M HN 1.126 nan 8.290 nan 0.000 0.464 294 H N 3.644 122.640 119.070 -0.125 0.000 5.260 294 H HA 0.372 4.928 4.556 -0.000 0.000 0.088 294 H C -0.594 174.721 175.328 -0.022 0.000 1.309 294 H CA -0.441 55.579 56.048 -0.047 0.000 0.380 294 H CB 1.060 30.740 29.762 -0.136 0.000 1.656 294 H HN 0.567 nan 8.280 nan 0.000 0.116 295 R N 1.416 121.638 120.500 -0.463 0.000 2.308 295 R HA 0.253 4.593 4.340 -0.000 0.000 0.305 295 R C -0.160 176.071 176.300 -0.115 0.000 1.053 295 R CA -0.013 55.906 56.100 -0.303 0.000 0.957 295 R CB 1.424 31.540 30.300 -0.306 0.000 1.022 295 R HN 0.255 nan 8.270 nan 0.000 0.461 296 S N 0.866 116.521 115.700 -0.075 0.000 2.617 296 S HA 0.454 4.924 4.470 -0.000 0.000 0.255 296 S C -0.196 174.386 174.600 -0.031 0.000 1.318 296 S CA -0.227 57.954 58.200 -0.031 0.000 0.978 296 S CB 0.635 63.834 63.200 -0.002 0.000 0.961 296 S HN 0.688 nan 8.310 nan 0.000 0.582 297 A N 0.521 123.338 122.820 -0.005 0.000 2.305 297 A HA 0.597 4.917 4.320 -0.000 0.000 0.322 297 A C -0.614 176.945 177.584 -0.041 0.000 1.187 297 A CA -0.641 51.378 52.037 -0.030 0.000 0.825 297 A CB 0.568 19.562 19.000 -0.009 0.000 1.164 297 A HN 0.594 nan 8.150 nan 0.000 0.498 298 V N 2.392 122.187 119.914 -0.199 0.000 2.446 298 V HA 0.308 4.428 4.120 -0.000 0.000 0.257 298 V C 1.013 176.561 176.094 -0.911 0.000 1.036 298 V CA -0.084 61.918 62.300 -0.497 0.000 1.196 298 V CB 0.387 32.052 31.823 -0.263 0.000 1.446 298 V HN 1.078 nan 8.190 nan 0.000 0.558 299 G N 1.866 110.110 108.800 -0.926 0.000 2.726 299 G HA2 0.253 4.213 3.960 -0.000 0.000 0.283 299 G HA3 0.253 4.213 3.960 -0.000 0.000 0.283 299 G C 0.581 175.103 174.900 -0.631 0.000 0.689 299 G CA 0.474 45.248 45.100 -0.544 0.000 2.087 299 G HN 0.665 nan 8.290 nan 0.000 0.546 300 T N -0.717 113.527 114.554 -0.517 0.000 3.042 300 T HA 0.425 4.775 4.350 -0.000 0.000 0.356 300 T C 0.785 175.430 174.700 -0.092 0.000 1.233 300 T CA -0.260 61.691 62.100 -0.248 0.000 1.038 300 T CB 1.254 70.002 68.868 -0.200 0.000 1.089 300 T HN 0.634 nan 8.240 nan 0.000 0.531 301 V N 0.501 120.393 119.914 -0.037 0.000 3.426 301 V HA 0.276 4.396 4.120 -0.000 0.000 0.271 301 V C 1.704 177.794 176.094 -0.007 0.000 1.530 301 V CA 0.173 62.469 62.300 -0.007 0.000 1.021 301 V CB -0.261 31.602 31.823 0.066 0.000 0.824 301 V HN 0.647 nan 8.190 nan 0.000 0.432 302 K N 1.352 121.740 120.400 -0.019 0.000 2.057 302 K HA 0.218 4.538 4.320 -0.000 0.000 0.209 302 K C 2.030 178.610 176.600 -0.033 0.000 1.028 302 K CA 1.136 57.407 56.287 -0.027 0.000 0.950 302 K CB -0.908 31.575 32.500 -0.028 0.000 0.784 302 K HN 0.192 nan 8.250 nan 0.000 0.448 303 L N 1.733 122.929 121.223 -0.044 0.000 2.064 303 L HA -0.237 4.103 4.340 -0.000 0.000 0.216 303 L C 2.251 179.098 176.870 -0.037 0.000 1.077 303 L CA 1.955 56.761 54.840 -0.057 0.000 0.766 303 L CB -0.249 41.772 42.059 -0.063 0.000 0.890 303 L HN 0.247 nan 8.230 nan 0.000 0.435 304 R N -1.488 119.007 120.500 -0.008 0.000 2.105 304 R HA 0.194 4.534 4.340 -0.000 0.000 0.214 304 R C 0.070 176.435 176.300 0.108 0.000 1.091 304 R CA 0.629 56.753 56.100 0.040 0.000 1.007 304 R CB -0.236 30.076 30.300 0.020 0.000 0.912 304 R HN 0.305 nan 8.270 nan 0.000 0.450 305 D N -0.039 120.401 120.400 0.066 0.000 2.299 305 D HA 0.526 5.166 4.640 -0.000 0.000 0.243 305 D C -1.410 174.924 176.300 0.057 0.000 0.982 305 D CA -0.410 53.639 54.000 0.082 0.000 0.924 305 D CB 1.991 42.821 40.800 0.049 0.000 1.238 305 D HN -0.158 nan 8.370 nan 0.000 0.484 306 L N 0.956 122.230 121.223 0.085 0.000 3.586 306 L HA 0.527 4.867 4.340 -0.000 0.000 0.267 306 L C -1.837 175.147 176.870 0.191 0.000 0.980 306 L CA -0.422 54.490 54.840 0.120 0.000 1.199 306 L CB 0.735 42.856 42.059 0.104 0.000 1.946 306 L HN 0.481 nan 8.230 nan 0.000 0.595 307 A N 4.916 127.742 122.820 0.010 0.000 2.289 307 A HA 0.778 5.098 4.320 -0.000 0.000 0.298 307 A C -0.971 176.633 177.584 0.033 0.000 1.208 307 A CA -0.319 51.674 52.037 -0.073 0.000 0.845 307 A CB 0.308 19.036 19.000 -0.454 0.000 1.125 307 A HN 0.616 nan 8.150 nan 0.000 0.517 308 L N 2.143 123.344 121.223 -0.037 0.000 2.322 308 L HA 0.694 5.034 4.340 -0.000 0.000 0.279 308 L C 0.240 177.124 176.870 0.023 0.000 1.036 308 L CA -0.102 54.714 54.840 -0.041 0.000 0.807 308 L CB 1.198 43.096 42.059 -0.268 0.000 1.226 308 L HN 0.858 nan 8.230 nan 0.000 0.433 309 E N 1.862 122.095 120.200 0.055 0.000 2.522 309 E HA 0.254 4.604 4.350 -0.000 0.000 0.315 309 E C -0.177 176.467 176.600 0.073 0.000 0.917 309 E CA -0.818 55.621 56.400 0.065 0.000 0.796 309 E CB 1.212 30.973 29.700 0.102 0.000 1.323 309 E HN 0.439 nan 8.360 nan 0.000 0.397 310 R N 2.687 123.234 120.500 0.079 0.000 2.073 310 R HA 0.140 4.480 4.340 -0.000 0.000 0.229 310 R C 0.003 176.344 176.300 0.067 0.000 1.120 310 R CA 1.962 58.128 56.100 0.110 0.000 0.967 310 R CB -0.038 30.365 30.300 0.173 0.000 0.862 310 R HN 0.665 nan 8.270 nan 0.000 0.436 311 A N 0.072 122.924 122.820 0.053 0.000 2.534 311 A HA 0.487 4.807 4.320 -0.000 0.000 0.300 311 A C -0.993 176.605 177.584 0.023 0.000 1.223 311 A CA -0.721 51.337 52.037 0.035 0.000 0.666 311 A CB 0.578 19.596 19.000 0.030 0.000 1.316 311 A HN 0.372 nan 8.150 nan 0.000 0.468 312 R N 0.379 120.882 120.500 0.005 0.000 2.919 312 R HA 0.307 4.647 4.340 -0.000 0.000 0.284 312 R C 0.517 176.815 176.300 -0.004 0.000 1.104 312 R CA -0.210 55.881 56.100 -0.015 0.000 1.207 312 R CB 0.235 30.517 30.300 -0.030 0.000 1.162 312 R HN 0.724 nan 8.270 nan 0.000 0.561 313 R N 0.599 121.092 120.500 -0.012 0.000 2.485 313 R HA -0.048 4.292 4.340 -0.000 0.000 0.304 313 R C -0.752 175.557 176.300 0.015 0.000 0.934 313 R CA 0.644 56.743 56.100 -0.000 0.000 1.102 313 R CB 0.012 30.311 30.300 -0.002 0.000 0.906 313 R HN 0.705 nan 8.270 nan 0.000 0.407 314 A N 5.133 127.968 122.820 0.025 0.000 2.476 314 A HA 0.014 4.334 4.320 -0.000 0.000 0.275 314 A C -0.016 177.615 177.584 0.078 0.000 1.133 314 A CA -0.203 51.864 52.037 0.050 0.000 0.797 314 A CB -0.445 18.584 19.000 0.048 0.000 1.081 314 A HN 0.910 nan 8.150 nan 0.000 0.510 315 N N 1.882 120.628 118.700 0.077 0.000 2.555 315 N HA 0.342 5.082 4.740 -0.000 0.000 0.244 315 N C -0.987 174.601 175.510 0.130 0.000 1.114 315 N CA -0.302 52.796 53.050 0.080 0.000 0.963 315 N CB 0.342 38.850 38.487 0.035 0.000 1.276 315 N HN 0.422 nan 8.380 nan 0.000 0.510 316 F N 2.169 122.121 119.950 0.004 0.000 2.313 316 F HA 0.244 4.771 4.527 -0.000 0.000 0.369 316 F C -0.000 175.806 175.800 0.011 0.000 1.109 316 F CA -0.816 57.188 58.000 0.007 0.000 1.132 316 F CB 1.008 40.012 39.000 0.006 0.000 1.291 316 F HN 0.489 nan 8.300 nan 0.000 0.496 317 Q N 5.304 124.848 119.800 -0.427 0.000 2.360 317 Q HA 0.615 4.955 4.340 -0.000 0.000 0.254 317 Q C -1.141 174.511 176.000 -0.581 0.000 0.975 317 Q CA -0.684 54.907 55.803 -0.354 0.000 0.912 317 Q CB 1.112 29.735 28.738 -0.193 0.000 1.212 317 Q HN 0.792 nan 8.270 nan 0.000 0.452 318 A N 4.189 126.766 122.820 -0.405 0.000 2.258 318 A HA 0.265 4.585 4.320 -0.000 0.000 0.316 318 A C -0.291 177.238 177.584 -0.091 0.000 1.279 318 A CA -0.635 51.236 52.037 -0.277 0.000 0.876 318 A CB 0.586 19.555 19.000 -0.053 0.000 1.170 318 A HN 0.838 nan 8.150 nan 0.000 0.520 319 D N 1.619 121.977 120.400 -0.071 0.000 2.340 319 D HA 0.019 4.659 4.640 -0.000 0.000 0.220 319 D C 0.054 176.389 176.300 0.059 0.000 1.039 319 D CA 0.853 54.857 54.000 0.006 0.000 0.866 319 D CB 0.460 41.261 40.800 0.001 0.000 0.913 319 D HN 0.702 nan 8.370 nan 0.000 0.523 320 Q N 0.718 120.541 119.800 0.040 0.000 2.834 320 Q HA 0.393 4.733 4.340 -0.000 0.000 0.271 320 Q C -0.630 175.410 176.000 0.067 0.000 1.196 320 Q CA -0.152 55.681 55.803 0.051 0.000 1.063 320 Q CB 0.794 29.551 28.738 0.032 0.000 1.265 320 Q HN 0.074 nan 8.270 nan 0.000 0.526 321 I N -0.224 120.406 120.570 0.100 0.000 2.785 321 I HA 0.170 4.340 4.170 -0.000 0.000 0.302 321 I C 0.849 177.057 176.117 0.151 0.000 1.069 321 I CA -0.644 60.714 61.300 0.096 0.000 1.045 321 I CB 1.477 39.527 38.000 0.083 0.000 1.236 321 I HN 0.246 nan 8.210 nan 0.000 0.429 322 I N 3.335 123.973 120.570 0.113 0.000 2.399 322 I HA -0.267 3.903 4.170 -0.000 0.000 0.254 322 I C 1.824 178.085 176.117 0.239 0.000 1.146 322 I CA 2.181 63.571 61.300 0.150 0.000 1.412 322 I CB 0.033 38.080 38.000 0.079 0.000 1.076 322 I HN 0.727 nan 8.210 nan 0.000 0.432 323 A N -1.773 121.137 122.820 0.150 0.000 2.324 323 A HA 0.176 4.496 4.320 -0.000 0.000 0.220 323 A C 1.929 179.536 177.584 0.039 0.000 1.209 323 A CA -0.036 52.044 52.037 0.071 0.000 0.918 323 A CB -0.061 18.948 19.000 0.015 0.000 0.959 323 A HN 0.199 nan 8.150 nan 0.000 0.507 324 K N -0.707 119.756 120.400 0.105 0.000 2.314 324 K HA 0.069 4.389 4.320 -0.000 0.000 0.198 324 K C 1.504 178.167 176.600 0.105 0.000 1.045 324 K CA 1.183 57.529 56.287 0.097 0.000 0.988 324 K CB -0.393 32.170 32.500 0.104 0.000 0.783 324 K HN 0.745 nan 8.250 nan 0.000 0.484 325 Y N -1.322 118.992 120.300 0.023 0.000 2.220 325 Y HA 0.125 4.675 4.550 -0.000 0.000 0.291 325 Y C 1.910 177.820 175.900 0.016 0.000 1.129 325 Y CA 0.879 58.988 58.100 0.016 0.000 1.161 325 Y CB -0.794 37.673 38.460 0.010 0.000 0.997 325 Y HN -0.083 nan 8.280 nan 0.000 0.522 326 A N 1.125 123.359 122.820 -0.977 0.000 1.930 326 A HA -0.011 4.309 4.320 -0.000 0.000 0.215 326 A C 2.208 179.616 177.584 -0.294 0.000 1.176 326 A CA 1.656 53.240 52.037 -0.755 0.000 0.632 326 A CB -0.771 17.710 19.000 -0.866 0.000 0.819 326 A HN 0.590 nan 8.150 nan 0.000 0.445 327 M N -1.575 117.909 119.600 -0.194 0.000 2.319 327 M HA 0.100 4.580 4.480 -0.000 0.000 0.265 327 M C 1.666 177.953 176.300 -0.022 0.000 1.068 327 M CA 1.071 56.333 55.300 -0.062 0.000 1.118 327 M CB -0.038 32.569 32.600 0.011 0.000 1.395 327 M HN 0.630 nan 8.290 nan 0.000 0.435 328 G N -0.578 108.210 108.800 -0.021 0.000 2.205 328 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.261 328 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.261 328 G C 0.178 175.089 174.900 0.018 0.000 0.980 328 G CA 0.026 45.124 45.100 -0.003 0.000 0.632 328 G HN 0.558 nan 8.290 nan 0.000 0.533 329 H N 1.730 120.781 119.070 -0.031 0.000 3.094 329 H HA 0.343 4.899 4.556 -0.000 0.000 0.320 329 H C 1.224 176.544 175.328 -0.014 0.000 1.000 329 H CA 1.498 57.533 56.048 -0.021 0.000 1.413 329 H CB 0.499 30.249 29.762 -0.020 0.000 1.405 329 H HN 0.457 nan 8.280 nan 0.000 0.586 330 G N 1.847 110.681 108.800 0.058 0.000 2.448 330 G HA2 0.372 4.332 3.960 -0.000 0.000 0.285 330 G HA3 0.372 4.332 3.960 -0.000 0.000 0.285 330 G C 0.434 175.393 174.900 0.099 0.000 1.176 330 G CA -0.110 45.016 45.100 0.044 0.000 0.852 330 G HN 0.666 nan 8.290 nan 0.000 0.530 331 G N 0.580 109.404 108.800 0.039 0.000 4.699 331 G HA2 0.375 4.335 3.960 -0.000 0.000 0.308 331 G HA3 0.375 4.335 3.960 -0.000 0.000 0.308 331 G C -0.094 174.816 174.900 0.017 0.000 1.399 331 G CA -0.437 44.690 45.100 0.045 0.000 1.221 331 G HN 0.538 nan 8.290 nan 0.000 0.596 332 L N 1.148 122.377 121.223 0.011 0.000 2.600 332 L HA 0.374 4.714 4.340 -0.000 0.000 0.278 332 L C 0.649 177.546 176.870 0.044 0.000 1.139 332 L CA -0.198 54.645 54.840 0.005 0.000 0.933 332 L CB -0.014 42.042 42.059 -0.004 0.000 1.266 332 L HN 0.271 nan 8.230 nan 0.000 0.471 333 R N 6.600 127.148 120.500 0.081 0.000 2.239 333 R HA 0.461 4.801 4.340 -0.000 0.000 0.332 333 R C -2.426 173.929 176.300 0.091 0.000 0.988 333 R CA -1.904 54.252 56.100 0.094 0.000 0.859 333 R CB 0.992 31.367 30.300 0.125 0.000 1.148 333 R HN 0.380 nan 8.270 nan 0.000 0.482 334 P HA -0.050 nan 4.420 nan 0.000 0.257 334 P C -1.246 176.078 177.300 0.039 0.000 1.227 334 P CA 0.577 63.705 63.100 0.045 0.000 0.981 334 P CB 0.352 32.072 31.700 0.032 0.000 1.044 335 E N 2.328 122.553 120.200 0.042 0.000 2.073 335 E HA 0.378 4.728 4.350 -0.000 0.000 0.269 335 E C 0.031 176.635 176.600 0.006 0.000 0.917 335 E CA -0.904 55.506 56.400 0.018 0.000 0.757 335 E CB 1.139 30.845 29.700 0.009 0.000 1.111 335 E HN 0.282 nan 8.360 nan 0.000 0.410 336 A N 3.442 126.260 122.820 -0.004 0.000 2.901 336 A HA 0.253 4.573 4.320 -0.000 0.000 0.289 336 A C 0.616 178.186 177.584 -0.023 0.000 1.779 336 A CA 0.066 52.097 52.037 -0.011 0.000 1.352 336 A CB -0.583 18.408 19.000 -0.014 0.000 1.008 336 A HN 0.632 nan 8.150 nan 0.000 0.596 337 A N 2.175 124.988 122.820 -0.011 0.000 2.425 337 A HA 0.621 4.941 4.320 -0.000 0.000 0.242 337 A C 1.419 178.995 177.584 -0.013 0.000 1.077 337 A CA 0.663 52.693 52.037 -0.012 0.000 0.781 337 A CB -0.325 18.680 19.000 0.009 0.000 1.020 337 A HN 2.711 nan 8.150 nan 0.000 0.494 338 G N -0.239 108.551 108.800 -0.017 0.000 2.562 338 G HA2 0.408 4.368 3.960 -0.000 0.000 0.250 338 G HA3 0.408 4.368 3.960 -0.000 0.000 0.250 338 G C 0.237 175.087 174.900 -0.083 0.000 1.269 338 G CA 0.655 45.737 45.100 -0.029 0.000 0.919 338 G HN 2.723 nan 8.290 nan 0.000 0.574 339 A N -3.170 119.582 122.820 -0.113 0.000 2.806 339 A HA 1.003 5.323 4.320 -0.000 0.000 0.310 339 A C -0.670 176.801 177.584 -0.188 0.000 1.169 339 A CA 0.712 52.645 52.037 -0.173 0.000 0.621 339 A CB 1.127 19.968 19.000 -0.265 0.000 1.412 339 A HN 2.505 nan 8.150 nan 0.000 0.576 340 V N 0.192 119.950 119.914 -0.261 0.000 2.770 340 V HA 0.570 4.690 4.120 -0.000 0.000 0.280 340 V C -1.925 173.947 176.094 -0.370 0.000 1.189 340 V CA -0.139 62.016 62.300 -0.242 0.000 0.932 340 V CB 1.049 32.798 31.823 -0.124 0.000 1.065 340 V HN 1.556 nan 8.190 nan 0.000 0.462 341 V N 6.199 125.874 119.914 -0.399 0.000 3.087 341 V HA 0.666 4.786 4.120 -0.000 0.000 0.306 341 V C -0.654 175.239 176.094 -0.336 0.000 1.187 341 V CA -0.854 61.176 62.300 -0.451 0.000 0.999 341 V CB 2.045 33.749 31.823 -0.198 0.000 1.049 341 V HN 0.755 nan 8.190 nan 0.000 0.431 342 F N 0.939 120.937 119.950 0.080 0.000 2.397 342 F HA 0.727 5.254 4.527 -0.000 0.000 0.331 342 F C 0.919 176.754 175.800 0.058 0.000 1.090 342 F CA -0.722 57.309 58.000 0.052 0.000 1.065 342 F CB 1.182 40.176 39.000 -0.009 0.000 1.184 342 F HN 0.320 nan 8.300 nan 0.000 0.499 343 K N 0.670 121.185 120.400 0.192 0.000 2.287 343 K HA 0.256 4.576 4.320 -0.000 0.000 0.199 343 K C -0.404 176.218 176.600 0.036 0.000 1.061 343 K CA 0.498 56.834 56.287 0.082 0.000 0.976 343 K CB 0.451 32.948 32.500 -0.005 0.000 0.898 343 K HN 0.405 nan 8.250 nan 0.000 0.492 344 V N 2.269 122.189 119.914 0.011 0.000 2.487 344 V HA 0.237 4.357 4.120 -0.000 0.000 0.298 344 V C -0.273 175.784 176.094 -0.062 0.000 1.028 344 V CA -1.061 61.191 62.300 -0.079 0.000 0.860 344 V CB 1.672 33.359 31.823 -0.226 0.000 0.991 344 V HN 0.104 nan 8.190 nan 0.000 0.427 345 E N 0.000 120.124 120.200 -0.126 0.000 2.725 345 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 345 E CA 0.000 56.198 56.400 -0.336 0.000 0.976 345 E CB 0.000 29.456 29.700 -0.407 0.000 0.812 345 E HN 0.000 nan 8.360 nan 0.000 0.440