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_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 0.000 176.902 176.870 0.054 0.000 1.165 100 L CA 0.000 54.878 54.840 0.064 0.000 0.813 100 L CB 0.000 42.088 42.059 0.048 0.000 0.961 101 T N 1.538 116.117 114.554 0.043 0.000 2.837 101 T HA 0.844 5.194 4.350 -0.000 0.000 0.285 101 T C -0.096 174.625 174.700 0.037 0.000 0.984 101 T CA 0.185 62.304 62.100 0.033 0.000 1.049 101 T CB 1.628 70.509 68.868 0.022 0.000 0.947 101 T HN 0.555 nan 8.240 nan 0.000 0.472 102 A N 2.518 125.358 122.820 0.034 0.000 3.434 102 A HA 0.793 5.113 4.320 -0.000 0.000 0.247 102 A C -1.333 176.267 177.584 0.026 0.000 1.075 102 A CA -0.832 51.227 52.037 0.037 0.000 0.737 102 A CB 0.588 19.618 19.000 0.050 0.000 1.412 102 A HN 0.662 nan 8.150 nan 0.000 0.691 103 D N 0.537 120.955 120.400 0.030 0.000 2.163 103 D HA 0.456 5.096 4.640 -0.000 0.000 0.248 103 D C -0.806 175.512 176.300 0.029 0.000 1.035 103 D CA -0.143 53.870 54.000 0.022 0.000 0.872 103 D CB 1.669 42.480 40.800 0.019 0.000 1.183 103 D HN 0.099 nan 8.370 nan 0.000 0.445 104 V N 3.202 123.126 119.914 0.017 0.000 2.299 104 V HA 0.158 4.278 4.120 -0.000 0.000 0.255 104 V C 0.991 177.115 176.094 0.051 0.000 1.100 104 V CA 0.143 62.461 62.300 0.031 0.000 0.938 104 V CB -0.211 31.602 31.823 -0.017 0.000 1.139 104 V HN 0.499 nan 8.190 nan 0.000 0.490 105 L N 3.121 124.388 121.223 0.074 0.000 2.860 105 L HA 0.257 4.597 4.340 -0.000 0.000 0.251 105 L C 1.713 178.638 176.870 0.093 0.000 1.041 105 L CA 0.079 54.957 54.840 0.063 0.000 0.985 105 L CB 0.266 42.343 42.059 0.029 0.000 1.656 105 L HN 0.364 nan 8.230 nan 0.000 0.526 106 I N -0.277 120.361 120.570 0.114 0.000 2.617 106 I HA -0.225 3.945 4.170 -0.000 0.000 0.256 106 I C 2.357 178.555 176.117 0.135 0.000 1.167 106 I CA 1.628 63.000 61.300 0.120 0.000 1.469 106 I CB -0.744 37.323 38.000 0.113 0.000 1.098 106 I HN 0.277 nan 8.210 nan 0.000 0.436 107 Y N 2.408 122.736 120.300 0.046 0.000 2.224 107 Y HA -0.255 4.295 4.550 -0.000 0.000 0.289 107 Y C 2.297 178.221 175.900 0.040 0.000 1.146 107 Y CA 1.769 59.894 58.100 0.042 0.000 1.182 107 Y CB 0.047 38.525 38.460 0.030 0.000 0.983 107 Y HN 0.221 nan 8.280 nan 0.000 0.524 108 D N 0.038 120.563 120.400 0.208 0.000 2.123 108 D HA -0.186 4.454 4.640 -0.000 0.000 0.200 108 D C 2.108 178.442 176.300 0.055 0.000 0.976 108 D CA 1.546 55.625 54.000 0.132 0.000 0.831 108 D CB -0.379 40.484 40.800 0.105 0.000 0.974 108 D HN 0.466 nan 8.370 nan 0.000 0.469 109 I N 0.760 121.365 120.570 0.059 0.000 2.928 109 I HA -0.097 4.073 4.170 -0.000 0.000 0.266 109 I C 0.924 177.079 176.117 0.063 0.000 1.234 109 I CA 0.317 61.656 61.300 0.064 0.000 1.483 109 I CB 0.321 38.383 38.000 0.103 0.000 1.097 109 I HN -0.099 nan 8.210 nan 0.000 0.455 110 E N 1.155 121.362 120.200 0.011 0.000 2.277 110 E HA 0.035 4.385 4.350 -0.000 0.000 0.274 110 E C -0.526 176.016 176.600 -0.097 0.000 1.022 110 E CA -0.737 55.643 56.400 -0.034 0.000 0.853 110 E CB 0.822 30.485 29.700 -0.063 0.000 1.086 110 E HN 0.030 nan 8.360 nan 0.000 0.397 111 D N 1.651 122.014 120.400 -0.063 0.000 2.414 111 D HA 0.307 4.947 4.640 -0.000 0.000 0.242 111 D C -1.333 174.903 176.300 -0.105 0.000 1.129 111 D CA 0.228 54.191 54.000 -0.062 0.000 0.885 111 D CB 1.227 42.011 40.800 -0.026 0.000 1.198 111 D HN 0.511 nan 8.370 nan 0.000 0.437 112 A N 3.679 126.446 122.820 -0.088 0.000 2.422 112 A HA 0.710 5.030 4.320 -0.000 0.000 0.302 112 A C -0.752 176.826 177.584 -0.011 0.000 1.041 112 A CA -0.648 51.342 52.037 -0.078 0.000 0.708 112 A CB 1.672 20.594 19.000 -0.131 0.000 1.257 112 A HN 0.515 nan 8.150 nan 0.000 0.414 113 M N 0.723 120.338 119.600 0.025 0.000 2.924 113 M HA 0.470 4.950 4.480 -0.000 0.000 0.271 113 M C -1.770 174.538 176.300 0.013 0.000 1.280 113 M CA -0.531 54.766 55.300 -0.005 0.000 0.813 113 M CB 2.278 34.847 32.600 -0.052 0.000 1.658 113 M HN 0.865 nan 8.290 nan 0.000 0.467 114 N N 0.809 119.467 118.700 -0.070 0.000 2.701 114 N HA 0.279 5.019 4.740 -0.000 0.000 0.258 114 N C -1.661 173.811 175.510 -0.063 0.000 1.262 114 N CA -0.184 52.862 53.050 -0.007 0.000 0.780 114 N CB 0.715 39.223 38.487 0.034 0.000 1.380 114 N HN 0.486 nan 8.380 nan 0.000 0.548 115 H N 1.374 120.511 119.070 0.113 0.000 2.505 115 H HA 0.221 4.777 4.556 -0.000 0.000 0.355 115 H C -1.063 174.360 175.328 0.158 0.000 1.179 115 H CA 0.074 56.193 56.048 0.118 0.000 1.343 115 H CB 1.444 31.263 29.762 0.095 0.000 1.501 115 H HN 0.461 nan 8.280 nan 0.000 0.569 116 Y N 1.286 121.675 120.300 0.148 0.000 2.329 116 Y HA 0.198 4.748 4.550 0.000 0.000 0.328 116 Y C -0.818 175.121 175.900 0.064 0.000 0.992 116 Y CA -0.328 57.818 58.100 0.077 0.000 1.151 116 Y CB 0.947 39.434 38.460 0.044 0.000 1.150 116 Y HN 0.655 nan 8.280 nan 0.000 0.450 117 D N 2.092 122.278 120.400 -0.357 0.000 3.344 117 D HA 0.062 4.702 4.640 -0.000 0.000 0.308 117 D C 0.393 176.433 176.300 -0.433 0.000 1.356 117 D CA -0.419 53.431 54.000 -0.250 0.000 0.998 117 D CB 1.425 42.182 40.800 -0.071 0.000 1.370 117 D HN 0.401 nan 8.370 nan 0.000 0.610 118 V N 0.892 120.675 119.914 -0.218 0.000 2.667 118 V HA -0.058 4.062 4.120 -0.000 0.000 0.252 118 V C 1.082 177.033 176.094 -0.238 0.000 1.065 118 V CA 1.511 63.694 62.300 -0.195 0.000 1.083 118 V CB -0.255 31.518 31.823 -0.083 0.000 0.692 118 V HN 0.382 nan 8.190 nan 0.000 0.468 119 R N 1.284 121.625 120.500 -0.266 0.000 2.527 119 R HA 0.391 4.731 4.340 -0.000 0.000 0.243 119 R C -0.106 175.998 176.300 -0.328 0.000 1.206 119 R CA 0.328 56.221 56.100 -0.346 0.000 1.134 119 R CB 0.368 30.299 30.300 -0.614 0.000 1.347 119 R HN 0.344 nan 8.270 nan 0.000 0.580 120 S N -0.681 114.834 115.700 -0.308 0.000 2.608 120 S HA 0.590 5.060 4.470 -0.000 0.000 0.291 120 S C -0.454 174.047 174.600 -0.165 0.000 1.146 120 S CA -0.878 57.193 58.200 -0.216 0.000 1.043 120 S CB 1.931 65.009 63.200 -0.204 0.000 1.037 120 S HN 0.594 nan 8.310 nan 0.000 0.520 121 E N 0.489 120.690 120.200 0.001 0.000 2.429 121 E HA 0.527 4.877 4.350 -0.000 0.000 0.276 121 E C -1.578 175.305 176.600 0.471 0.000 0.953 121 E CA -0.708 55.854 56.400 0.270 0.000 0.787 121 E CB 2.603 32.488 29.700 0.308 0.000 1.307 121 E HN 0.929 nan 8.360 nan 0.000 0.458 122 Y N -2.559 117.901 120.300 0.266 0.000 2.573 122 Y HA 0.514 5.064 4.550 -0.000 0.000 0.328 122 Y C -0.958 175.053 175.900 0.185 0.000 1.170 122 Y CA -1.175 57.017 58.100 0.153 0.000 1.078 122 Y CB 1.441 39.926 38.460 0.042 0.000 1.341 122 Y HN 0.367 nan 8.280 nan 0.000 0.459 123 T N 0.295 114.918 114.554 0.116 0.000 2.879 123 T HA 0.698 5.048 4.350 -0.000 0.000 0.290 123 T C -0.819 173.864 174.700 -0.028 0.000 0.993 123 T CA -0.321 61.792 62.100 0.022 0.000 0.975 123 T CB 1.389 70.306 68.868 0.082 0.000 0.981 123 T HN 1.176 nan 8.240 nan 0.000 0.439 124 S N 3.113 118.770 115.700 -0.071 0.000 2.513 124 S HA 0.470 4.940 4.470 -0.000 0.000 0.299 124 S C -0.194 174.383 174.600 -0.038 0.000 1.087 124 S CA -1.122 57.049 58.200 -0.048 0.000 1.012 124 S CB 1.341 64.508 63.200 -0.056 0.000 1.044 124 S HN 0.978 nan 8.310 nan 0.000 0.485 125 Q N 3.003 122.792 119.800 -0.019 0.000 2.489 125 Q HA 0.367 4.707 4.340 -0.000 0.000 0.231 125 Q C -0.161 175.831 176.000 -0.014 0.000 1.273 125 Q CA -0.253 55.543 55.803 -0.012 0.000 0.898 125 Q CB -0.403 28.335 28.738 0.000 0.000 1.545 125 Q HN 0.621 nan 8.270 nan 0.000 0.538 126 L N 1.426 122.635 121.223 -0.024 0.000 2.461 126 L HA 0.150 4.490 4.340 -0.000 0.000 0.259 126 L C 1.101 177.962 176.870 -0.015 0.000 1.248 126 L CA 0.113 54.937 54.840 -0.026 0.000 0.823 126 L CB 0.213 42.249 42.059 -0.038 0.000 1.111 126 L HN 0.868 nan 8.230 nan 0.000 0.516 127 G N 1.063 109.854 108.800 -0.015 0.000 2.225 127 G HA2 0.148 4.108 3.960 -0.000 0.000 0.245 127 G HA3 0.148 4.108 3.960 -0.000 0.000 0.245 127 G C -0.364 174.533 174.900 -0.005 0.000 1.249 127 G CA -0.211 44.885 45.100 -0.006 0.000 0.919 127 G HN 0.704 nan 8.290 nan 0.000 0.486 128 E N 0.717 120.918 120.200 0.001 0.000 2.336 128 E HA 0.593 4.943 4.350 -0.000 0.000 0.267 128 E C -0.682 175.920 176.600 0.004 0.000 0.906 128 E CA -1.026 55.375 56.400 0.001 0.000 0.781 128 E CB 1.705 31.406 29.700 0.003 0.000 1.261 128 E HN 0.389 nan 8.360 nan 0.000 0.436 129 S N 1.996 117.698 115.700 0.003 0.000 2.422 129 S HA 0.344 4.814 4.470 -0.000 0.000 0.298 129 S C 0.101 174.703 174.600 0.005 0.000 1.118 129 S CA -0.880 57.322 58.200 0.004 0.000 1.083 129 S CB 0.108 63.309 63.200 0.002 0.000 0.971 129 S HN 0.529 nan 8.310 nan 0.000 0.478 130 L N 3.135 124.362 121.223 0.006 0.000 2.923 130 L HA 0.385 4.725 4.340 -0.000 0.000 0.231 130 L C 0.939 177.812 176.870 0.006 0.000 1.300 130 L CA -0.611 54.233 54.840 0.006 0.000 1.184 130 L CB -0.433 41.631 42.059 0.008 0.000 1.511 130 L HN 0.895 nan 8.230 nan 0.000 0.448 131 A N 0.891 123.714 122.820 0.004 0.000 2.561 131 A HA 0.047 4.367 4.320 -0.000 0.000 0.251 131 A C 0.874 178.460 177.584 0.004 0.000 1.062 131 A CA 0.616 52.655 52.037 0.004 0.000 0.761 131 A CB 0.358 19.360 19.000 0.003 0.000 0.986 131 A HN 0.743 nan 8.150 nan 0.000 0.510 132 M N 2.955 122.558 119.600 0.004 0.000 2.627 132 M HA 0.447 4.927 4.480 -0.000 0.000 0.236 132 M C 0.805 177.107 176.300 0.003 0.000 1.483 132 M CA 1.275 56.578 55.300 0.004 0.000 1.139 132 M CB 0.144 32.747 32.600 0.005 0.000 1.399 132 M HN 1.675 nan 8.290 nan 0.000 0.549 133 A N 0.820 123.643 122.820 0.003 0.000 5.865 133 A HA 0.089 4.409 4.320 -0.000 0.000 0.441 133 A C -0.063 177.523 177.584 0.003 0.000 1.559 133 A CA 0.232 52.271 52.037 0.003 0.000 0.547 133 A CB -1.826 17.175 19.000 0.003 0.000 2.441 133 A HN 0.910 nan 8.150 nan 0.000 0.448 134 A N -0.250 122.572 122.820 0.003 0.000 2.252 134 A HA 0.723 5.043 4.320 -0.000 0.000 0.305 134 A C 0.267 177.852 177.584 0.002 0.000 1.097 134 A CA 0.960 52.999 52.037 0.003 0.000 0.849 134 A CB 0.744 19.746 19.000 0.003 0.000 1.142 134 A HN 1.364 nan 8.150 nan 0.000 0.499 135 D N -2.686 117.715 120.400 0.002 0.000 3.124 135 D HA 0.578 5.218 4.640 -0.000 0.000 0.238 135 D C 1.107 177.409 176.300 0.002 0.000 1.319 135 D CA 0.929 54.930 54.000 0.002 0.000 1.057 135 D CB 0.714 41.515 40.800 0.002 0.000 1.244 135 D HN 1.226 nan 8.370 nan 0.000 0.634 136 G N 0.003 108.804 108.800 0.002 0.000 5.356 136 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.309 136 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.309 136 G C 1.070 175.971 174.900 0.002 0.000 1.451 136 G CA 1.062 46.163 45.100 0.002 0.000 0.978 136 G HN 0.963 nan 8.290 nan 0.000 0.771 137 A N -0.536 122.285 122.820 0.001 0.000 3.370 137 A HA 0.648 4.968 4.320 -0.000 0.000 0.144 137 A C 0.906 178.491 177.584 0.002 0.000 1.018 137 A CA 2.282 54.319 52.037 0.001 0.000 1.131 137 A CB -0.419 18.582 19.000 0.001 0.000 1.121 137 A HN 2.168 nan 8.150 nan 0.000 0.590 138 V N -0.609 119.306 119.914 0.002 0.000 2.781 138 V HA 0.326 4.446 4.120 -0.000 0.000 0.289 138 V C -1.567 174.527 176.094 0.002 0.000 1.275 138 V CA -0.474 61.827 62.300 0.001 0.000 0.936 138 V CB 1.319 33.143 31.823 0.001 0.000 1.074 138 V HN 0.615 nan 8.190 nan 0.000 0.444 139 L N 6.431 127.655 121.223 0.002 0.000 2.313 139 L HA 0.690 5.030 4.340 -0.000 0.000 0.282 139 L C 1.015 177.886 176.870 0.002 0.000 1.092 139 L CA 0.296 55.137 54.840 0.002 0.000 0.831 139 L CB 1.358 43.419 42.059 0.002 0.000 1.159 139 L HN 0.800 nan 8.230 nan 0.000 0.442 140 A N 2.912 125.733 122.820 0.002 0.000 2.327 140 A HA 0.182 4.502 4.320 -0.000 0.000 0.255 140 A C 0.212 177.797 177.584 0.002 0.000 1.099 140 A CA -0.418 51.620 52.037 0.002 0.000 0.801 140 A CB 0.247 19.248 19.000 0.002 0.000 1.062 140 A HN 0.711 nan 8.150 nan 0.000 0.496 141 E N -0.028 120.173 120.200 0.001 0.000 2.558 141 E HA 0.063 4.413 4.350 -0.000 0.000 0.255 141 E C 0.002 176.603 176.600 0.001 0.000 0.968 141 E CA 0.524 56.925 56.400 0.001 0.000 0.939 141 E CB -0.280 29.420 29.700 0.001 0.000 0.921 141 E HN 0.459 nan 8.360 nan 0.000 0.477 142 I N 2.002 122.572 120.570 0.001 0.000 2.261 142 I HA 0.402 4.572 4.170 -0.000 0.000 0.285 142 I C 0.469 176.586 176.117 0.001 0.000 1.113 142 I CA -0.534 60.767 61.300 0.002 0.000 1.377 142 I CB 0.536 38.537 38.000 0.002 0.000 1.530 142 I HN 0.455 nan 8.210 nan 0.000 0.607 143 A N 3.728 126.548 122.820 0.001 0.000 2.711 143 A HA 0.381 4.701 4.320 -0.000 0.000 0.242 143 A C 1.319 178.903 177.584 0.000 0.000 1.607 143 A CA 0.007 52.044 52.037 0.000 0.000 1.370 143 A CB -1.177 17.823 19.000 0.000 0.000 0.934 143 A HN 0.803 nan 8.150 nan 0.000 0.628 144 G N 0.158 108.959 108.800 0.001 0.000 3.102 144 G HA2 0.373 4.333 3.960 -0.000 0.000 0.264 144 G HA3 0.373 4.333 3.960 -0.000 0.000 0.264 144 G C -0.024 174.876 174.900 0.000 0.000 0.788 144 G CA -0.327 44.774 45.100 0.001 0.000 2.029 144 G HN 0.496 nan 8.290 nan 0.000 0.608 145 L N 3.594 124.817 121.223 -0.001 0.000 2.485 145 L HA 0.257 4.597 4.340 -0.000 0.000 0.279 145 L C 1.118 177.986 176.870 -0.003 0.000 1.124 145 L CA -1.030 53.809 54.840 -0.002 0.000 0.888 145 L CB -0.320 41.737 42.059 -0.004 0.000 1.217 145 L HN 0.466 nan 8.230 nan 0.000 0.464 146 C N 3.050 122.348 119.300 -0.002 0.000 2.619 146 C HA 0.325 4.785 4.460 -0.000 0.000 0.389 146 C C 0.334 175.320 174.990 -0.006 0.000 1.314 146 C CA -1.153 57.863 59.018 -0.003 0.000 1.678 146 C CB -1.302 26.437 27.740 -0.001 0.000 2.398 146 C HN 0.752 nan 8.230 nan 0.000 0.582 147 N N 2.987 121.682 118.700 -0.009 0.000 2.482 147 N HA 0.325 5.065 4.740 -0.000 0.000 0.242 147 N C -0.368 175.131 175.510 -0.018 0.000 1.100 147 N CA 0.081 53.122 53.050 -0.015 0.000 0.946 147 N CB 1.490 39.966 38.487 -0.018 0.000 1.227 147 N HN 0.750 nan 8.380 nan 0.000 0.508 148 V N 1.615 121.518 119.914 -0.018 0.000 2.881 148 V HA 0.462 4.582 4.120 -0.000 0.000 0.316 148 V C -0.309 175.765 176.094 -0.034 0.000 1.070 148 V CA -0.720 61.567 62.300 -0.022 0.000 0.976 148 V CB 2.191 34.008 31.823 -0.010 0.000 1.038 148 V HN 0.708 nan 8.190 nan 0.000 0.446 149 E N 2.929 123.098 120.200 -0.050 0.000 2.336 149 E HA 0.763 5.113 4.350 -0.000 0.000 0.267 149 E C -1.557 174.986 176.600 -0.094 0.000 0.906 149 E CA -0.816 55.536 56.400 -0.079 0.000 0.781 149 E CB 2.297 31.932 29.700 -0.107 0.000 1.261 149 E HN 0.454 nan 8.360 nan 0.000 0.436 150 S N 1.364 116.994 115.700 -0.115 0.000 2.619 150 S HA 0.424 4.894 4.470 -0.000 0.000 0.280 150 S C -0.847 173.633 174.600 -0.201 0.000 1.150 150 S CA -1.039 57.079 58.200 -0.136 0.000 0.978 150 S CB 1.335 64.497 63.200 -0.063 0.000 1.041 150 S HN 0.389 nan 8.310 nan 0.000 0.485 151 K N 1.184 121.387 120.400 -0.327 0.000 2.279 151 K HA 0.560 4.880 4.320 -0.000 0.000 0.238 151 K C -1.521 175.233 176.600 0.258 0.000 1.084 151 K CA -0.785 55.423 56.287 -0.132 0.000 0.885 151 K CB 1.649 33.994 32.500 -0.260 0.000 1.319 151 K HN 0.674 nan 8.250 nan 0.000 0.494 152 Y N 0.506 120.921 120.300 0.191 0.000 2.406 152 Y HA 0.416 4.966 4.550 -0.000 0.000 0.340 152 Y C -1.270 174.698 175.900 0.113 0.000 0.975 152 Y CA -0.634 57.547 58.100 0.136 0.000 1.056 152 Y CB 1.543 40.018 38.460 0.026 0.000 1.210 152 Y HN 0.477 nan 8.280 nan 0.000 0.448 153 N N 4.879 123.352 118.700 -0.377 0.000 2.369 153 N HA 0.177 4.917 4.740 -0.000 0.000 0.287 153 N C -2.023 173.203 175.510 -0.474 0.000 1.067 153 N CA -0.699 52.165 53.050 -0.310 0.000 0.888 153 N CB 2.583 40.939 38.487 -0.218 0.000 1.616 153 N HN 0.770 nan 8.380 nan 0.000 0.482 154 E N 2.155 122.186 120.200 -0.282 0.000 2.220 154 E HA 0.428 4.778 4.350 -0.000 0.000 0.256 154 E C -1.695 174.841 176.600 -0.105 0.000 0.881 154 E CA -0.430 55.842 56.400 -0.214 0.000 0.766 154 E CB 1.156 30.781 29.700 -0.125 0.000 1.187 154 E HN 0.648 nan 8.360 nan 0.000 0.419 155 N N 3.190 121.821 118.700 -0.115 0.000 3.452 155 N HA 0.136 4.876 4.740 -0.000 0.000 0.231 155 N C -1.658 173.800 175.510 -0.086 0.000 1.264 155 N CA -0.619 52.384 53.050 -0.079 0.000 0.928 155 N CB 0.777 39.224 38.487 -0.066 0.000 1.547 155 N HN 0.303 nan 8.380 nan 0.000 0.509 156 I N 2.776 123.306 120.570 -0.068 0.000 2.505 156 I HA 0.054 4.224 4.170 -0.000 0.000 0.287 156 I C 0.109 176.189 176.117 -0.060 0.000 1.104 156 I CA 0.430 61.691 61.300 -0.066 0.000 1.387 156 I CB -0.596 37.369 38.000 -0.058 0.000 1.404 156 I HN 0.676 nan 8.210 nan 0.000 0.528 157 E N 4.469 124.629 120.200 -0.066 0.000 1.414 157 E HA -0.192 4.158 4.350 -0.000 0.000 0.351 157 E C 0.929 177.509 176.600 -0.034 0.000 0.578 157 E CA 0.404 56.774 56.400 -0.051 0.000 1.318 157 E CB -0.371 29.305 29.700 -0.040 0.000 0.433 157 E HN 0.839 nan 8.360 nan 0.000 0.382 158 G N 3.765 112.547 108.800 -0.031 0.000 2.349 158 G HA2 0.044 4.004 3.960 -0.000 0.000 0.279 158 G HA3 0.044 4.004 3.960 -0.000 0.000 0.279 158 G C 0.113 175.011 174.900 -0.003 0.000 0.739 158 G CA -0.210 44.882 45.100 -0.013 0.000 1.132 158 G HN 0.256 nan 8.290 nan 0.000 0.306 159 L N 1.948 123.168 121.223 -0.005 0.000 2.855 159 L HA 0.836 5.176 4.340 -0.000 0.000 0.204 159 L C 1.240 178.116 176.870 0.010 0.000 1.206 159 L CA 0.338 55.180 54.840 0.004 0.000 0.942 159 L CB 0.064 42.122 42.059 -0.001 0.000 1.832 159 L HN 0.906 nan 8.230 nan 0.000 0.522 160 G N -0.828 107.981 108.800 0.016 0.000 2.491 160 G HA2 -0.000 3.960 3.960 -0.000 0.000 0.508 160 G HA3 -0.000 3.960 3.960 -0.000 0.000 0.508 160 G C -0.280 174.636 174.900 0.027 0.000 1.143 160 G CA -0.233 44.877 45.100 0.017 0.000 1.277 160 G HN 0.672 nan 8.290 nan 0.000 0.599 161 T N -0.157 114.416 114.554 0.031 0.000 2.595 161 T HA 0.644 4.994 4.350 -0.000 0.000 0.339 161 T C 0.861 175.583 174.700 0.037 0.000 1.059 161 T CA 1.507 63.632 62.100 0.041 0.000 1.035 161 T CB 0.586 69.481 68.868 0.045 0.000 1.003 161 T HN 2.162 nan 8.240 nan 0.000 0.540 162 A N 1.335 124.180 122.820 0.041 0.000 2.456 162 A HA 0.561 4.881 4.320 -0.000 0.000 0.288 162 A C -0.272 177.346 177.584 0.055 0.000 1.042 162 A CA -0.578 51.484 52.037 0.041 0.000 0.738 162 A CB 1.809 20.827 19.000 0.030 0.000 1.266 162 A HN 0.779 nan 8.150 nan 0.000 0.407 163 T N 1.658 116.260 114.554 0.080 0.000 2.794 163 T HA 0.629 4.979 4.350 -0.000 0.000 0.280 163 T C -1.004 173.779 174.700 0.139 0.000 0.987 163 T CA -0.162 62.032 62.100 0.155 0.000 0.993 163 T CB 0.505 69.487 68.868 0.190 0.000 0.939 163 T HN 0.868 nan 8.240 nan 0.000 0.449 164 V N 6.562 126.506 119.914 0.049 0.000 2.623 164 V HA 0.463 4.583 4.120 -0.000 0.000 0.304 164 V C 0.103 175.909 176.094 -0.481 0.000 1.054 164 V CA -1.023 61.188 62.300 -0.149 0.000 0.882 164 V CB 1.754 33.526 31.823 -0.086 0.000 1.002 164 V HN 0.932 nan 8.190 nan 0.000 0.424 165 I N 2.333 122.435 120.570 -0.780 0.000 2.779 165 I HA 0.157 4.327 4.170 -0.000 0.000 0.285 165 I C 1.618 177.548 176.117 -0.313 0.000 1.134 165 I CA 0.313 61.135 61.300 -0.797 0.000 1.398 165 I CB 1.168 38.825 38.000 -0.572 0.000 1.404 165 I HN 0.939 nan 8.210 nan 0.000 0.587 166 E N 2.251 122.330 120.200 -0.201 0.000 2.118 166 E HA -0.267 4.083 4.350 -0.000 0.000 0.195 166 E C 1.629 178.175 176.600 -0.089 0.000 0.992 166 E CA 2.138 58.473 56.400 -0.108 0.000 0.804 166 E CB 0.068 29.728 29.700 -0.067 0.000 0.741 166 E HN 0.937 nan 8.360 nan 0.000 0.458 167 T N -2.151 112.349 114.554 -0.090 0.000 2.867 167 T HA -0.100 4.250 4.350 -0.000 0.000 0.268 167 T C 1.928 176.589 174.700 -0.065 0.000 1.057 167 T CA 1.595 63.656 62.100 -0.065 0.000 1.136 167 T CB -0.519 68.318 68.868 -0.053 0.000 0.874 167 T HN 0.020 nan 8.240 nan 0.000 0.466 168 T N 1.404 115.905 114.554 -0.088 0.000 2.896 168 T HA -0.023 4.327 4.350 -0.000 0.000 0.263 168 T C 2.035 176.696 174.700 -0.066 0.000 1.050 168 T CA 1.164 63.220 62.100 -0.074 0.000 1.140 168 T CB -0.323 68.492 68.868 -0.088 0.000 0.877 168 T HN 0.351 nan 8.240 nan 0.000 0.457 169 Q N 1.583 121.336 119.800 -0.079 0.000 2.119 169 Q HA -0.004 4.336 4.340 -0.000 0.000 0.201 169 Q C 1.826 177.798 176.000 -0.046 0.000 0.972 169 Q CA 1.692 57.458 55.803 -0.062 0.000 0.847 169 Q CB -0.337 28.359 28.738 -0.070 0.000 0.903 169 Q HN 0.630 nan 8.270 nan 0.000 0.433 170 N N -0.789 117.883 118.700 -0.045 0.000 2.251 170 N HA -0.070 4.670 4.740 -0.000 0.000 0.181 170 N C 1.440 176.933 175.510 -0.029 0.000 1.019 170 N CA 0.767 53.797 53.050 -0.034 0.000 0.862 170 N CB -0.061 38.407 38.487 -0.032 0.000 0.992 170 N HN 0.091 nan 8.380 nan 0.000 0.429 171 K N 1.047 121.428 120.400 -0.031 0.000 2.001 171 K HA 0.031 4.351 4.320 -0.000 0.000 0.208 171 K C -0.077 176.509 176.600 -0.023 0.000 1.048 171 K CA 0.905 57.177 56.287 -0.025 0.000 0.932 171 K CB 0.013 32.498 32.500 -0.026 0.000 0.715 171 K HN 0.103 nan 8.250 nan 0.000 0.437 172 A N 0.177 122.981 122.820 -0.027 0.000 2.256 172 A HA 0.555 4.875 4.320 -0.000 0.000 0.317 172 A C 0.358 177.926 177.584 -0.025 0.000 1.318 172 A CA -0.029 51.994 52.037 -0.024 0.000 0.894 172 A CB 1.324 20.311 19.000 -0.023 0.000 1.165 172 A HN 0.397 nan 8.150 nan 0.000 0.525 173 A N 2.611 125.418 122.820 -0.021 0.000 2.016 173 A HA 0.127 4.447 4.320 -0.000 0.000 0.217 173 A C 1.527 179.099 177.584 -0.020 0.000 1.162 173 A CA 0.890 52.914 52.037 -0.021 0.000 0.662 173 A CB -0.217 18.772 19.000 -0.018 0.000 0.812 173 A HN 0.675 nan 8.150 nan 0.000 0.450 174 L N -0.537 120.675 121.223 -0.017 0.000 2.217 174 L HA -0.069 4.271 4.340 -0.000 0.000 0.211 174 L C 2.510 179.370 176.870 -0.016 0.000 1.107 174 L CA 2.114 56.944 54.840 -0.015 0.000 0.783 174 L CB -2.135 39.916 42.059 -0.012 0.000 0.919 174 L HN 0.418 nan 8.230 nan 0.000 0.442 175 T N -0.801 113.742 114.554 -0.019 0.000 2.977 175 T HA -0.197 4.153 4.350 -0.000 0.000 0.271 175 T C 1.536 176.224 174.700 -0.021 0.000 1.105 175 T CA 1.534 63.622 62.100 -0.020 0.000 1.116 175 T CB -0.008 68.845 68.868 -0.024 0.000 0.878 175 T HN 0.324 nan 8.240 nan 0.000 0.509 176 D N 0.091 120.477 120.400 -0.023 0.000 2.144 176 D HA -0.021 4.619 4.640 -0.000 0.000 0.207 176 D C 2.252 178.542 176.300 -0.017 0.000 0.970 176 D CA 1.063 55.049 54.000 -0.023 0.000 0.853 176 D CB -0.086 40.697 40.800 -0.028 0.000 1.007 176 D HN 0.324 nan 8.370 nan 0.000 0.469 177 Q N -0.327 119.463 119.800 -0.016 0.000 2.167 177 Q HA -0.028 4.312 4.340 -0.000 0.000 0.202 177 Q C 2.236 178.229 176.000 -0.012 0.000 0.970 177 Q CA 0.713 56.508 55.803 -0.013 0.000 0.855 177 Q CB -0.081 28.649 28.738 -0.013 0.000 0.911 177 Q HN 0.192 nan 8.270 nan 0.000 0.438 178 V N 0.483 120.390 119.914 -0.011 0.000 2.358 178 V HA -0.241 3.879 4.120 -0.000 0.000 0.246 178 V C 2.136 178.226 176.094 -0.007 0.000 1.047 178 V CA 1.655 63.950 62.300 -0.009 0.000 1.035 178 V CB -1.052 30.766 31.823 -0.008 0.000 0.658 178 V HN 0.431 nan 8.190 nan 0.000 0.452 179 A N -0.076 122.739 122.820 -0.008 0.000 1.865 179 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 179 A C 2.139 179.721 177.584 -0.004 0.000 1.191 179 A CA 1.961 53.995 52.037 -0.004 0.000 0.623 179 A CB -0.695 18.302 19.000 -0.005 0.000 0.826 179 A HN 0.407 nan 8.150 nan 0.000 0.444 180 L N -0.105 121.114 121.223 -0.007 0.000 2.043 180 L HA -0.160 4.180 4.340 -0.000 0.000 0.212 180 L C 2.616 179.480 176.870 -0.009 0.000 1.075 180 L CA 2.068 56.904 54.840 -0.006 0.000 0.752 180 L CB -0.872 41.182 42.059 -0.008 0.000 0.891 180 L HN 0.436 nan 8.230 nan 0.000 0.432 181 G N -2.055 106.738 108.800 -0.011 0.000 2.744 181 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.211 181 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.211 181 G C 1.690 176.582 174.900 -0.014 0.000 1.143 181 G CA 0.464 45.556 45.100 -0.014 0.000 0.788 181 G HN 0.344 nan 8.290 nan 0.000 0.534 182 K N 0.685 121.080 120.400 -0.009 0.000 2.262 182 K HA 0.047 4.367 4.320 -0.000 0.000 0.200 182 K C 2.376 178.974 176.600 -0.004 0.000 1.058 182 K CA 0.797 57.081 56.287 -0.005 0.000 0.974 182 K CB 0.015 32.515 32.500 0.000 0.000 0.910 182 K HN 0.395 nan 8.250 nan 0.000 0.484 183 E N 1.247 121.446 120.200 -0.001 0.000 2.152 183 E HA -0.180 4.170 4.350 -0.000 0.000 0.192 183 E C 2.122 178.719 176.600 -0.006 0.000 0.983 183 E CA 0.864 57.266 56.400 0.003 0.000 0.818 183 E CB -0.557 29.149 29.700 0.010 0.000 0.758 183 E HN 0.368 nan 8.360 nan 0.000 0.467 184 I N 1.358 121.919 120.570 -0.016 0.000 2.091 184 I HA -0.296 3.874 4.170 -0.000 0.000 0.239 184 I C 2.101 178.187 176.117 -0.052 0.000 1.061 184 I CA 1.438 62.717 61.300 -0.034 0.000 1.317 184 I CB -0.043 37.932 38.000 -0.042 0.000 1.031 184 I HN 0.080 nan 8.210 nan 0.000 0.401 185 I N 1.752 122.294 120.570 -0.047 0.000 2.208 185 I HA -0.275 3.895 4.170 -0.000 0.000 0.245 185 I C 2.992 179.094 176.117 -0.026 0.000 1.097 185 I CA 1.666 62.935 61.300 -0.050 0.000 1.363 185 I CB -2.209 35.772 38.000 -0.033 0.000 1.051 185 I HN 0.362 nan 8.210 nan 0.000 0.413 186 A N 1.080 123.896 122.820 -0.007 0.000 1.873 186 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 186 A C 2.458 180.053 177.584 0.019 0.000 1.193 186 A CA 2.670 54.715 52.037 0.013 0.000 0.629 186 A CB -0.881 18.131 19.000 0.019 0.000 0.826 186 A HN 0.457 nan 8.150 nan 0.000 0.447 187 A N -1.409 121.416 122.820 0.008 0.000 2.132 187 A HA 0.359 4.679 4.320 -0.000 0.000 0.213 187 A C 1.928 179.512 177.584 0.001 0.000 1.154 187 A CA 0.628 52.673 52.037 0.013 0.000 0.753 187 A CB -0.310 18.695 19.000 0.008 0.000 0.826 187 A HN 0.439 nan 8.150 nan 0.000 0.469 188 L N 0.002 121.202 121.223 -0.038 0.000 2.395 188 L HA -0.061 4.279 4.340 -0.000 0.000 0.218 188 L C 2.545 179.409 176.870 -0.011 0.000 1.130 188 L CA 1.565 56.351 54.840 -0.090 0.000 0.826 188 L CB -0.154 41.752 42.059 -0.255 0.000 0.941 188 L HN 0.647 nan 8.230 nan 0.000 0.451 189 T N -5.188 109.375 114.554 0.016 0.000 3.023 189 T HA -0.003 4.347 4.350 -0.000 0.000 0.249 189 T C 1.757 176.501 174.700 0.074 0.000 1.050 189 T CA -0.082 62.051 62.100 0.054 0.000 1.088 189 T CB 0.089 68.981 68.868 0.041 0.000 0.946 189 T HN 0.079 nan 8.240 nan 0.000 0.480 190 K N 1.316 121.757 120.400 0.067 0.000 2.211 190 K HA 0.210 4.530 4.320 -0.000 0.000 0.203 190 K C 2.487 179.134 176.600 0.078 0.000 1.050 190 K CA 0.880 57.218 56.287 0.085 0.000 0.945 190 K CB -0.290 32.262 32.500 0.085 0.000 0.732 190 K HN 0.460 nan 8.250 nan 0.000 0.451 191 A N 1.903 124.768 122.820 0.075 0.000 1.819 191 A HA -0.190 4.130 4.320 -0.000 0.000 0.215 191 A C 1.963 179.621 177.584 0.124 0.000 1.226 191 A CA 1.386 53.478 52.037 0.093 0.000 0.608 191 A CB -0.647 18.451 19.000 0.163 0.000 0.877 191 A HN 0.189 nan 8.150 nan 0.000 0.452 192 R N -0.144 120.470 120.500 0.189 0.000 2.165 192 R HA -0.254 4.086 4.340 -0.000 0.000 0.254 192 R C 2.317 178.711 176.300 0.156 0.000 1.153 192 R CA 1.687 57.893 56.100 0.177 0.000 0.971 192 R CB -0.796 29.612 30.300 0.179 0.000 0.878 192 R HN 0.558 nan 8.270 nan 0.000 0.449 193 A N 1.327 124.230 122.820 0.139 0.000 1.845 193 A HA -0.060 4.260 4.320 -0.000 0.000 0.215 193 A C 2.239 179.983 177.584 0.268 0.000 1.195 193 A CA 1.657 53.783 52.037 0.149 0.000 0.616 193 A CB -0.766 18.292 19.000 0.096 0.000 0.832 193 A HN 0.419 nan 8.150 nan 0.000 0.443 194 A N -1.264 121.663 122.820 0.180 0.000 2.276 194 A HA 0.445 4.765 4.320 -0.000 0.000 0.212 194 A C 1.627 178.999 177.584 -0.353 0.000 1.230 194 A CA 0.419 52.474 52.037 0.030 0.000 0.844 194 A CB -0.457 18.486 19.000 -0.096 0.000 0.860 194 A HN 0.458 nan 8.150 nan 0.000 0.486 195 L N -2.019 119.247 121.223 0.073 0.000 2.470 195 L HA 0.058 4.398 4.340 -0.000 0.000 0.219 195 L C 2.183 179.298 176.870 0.408 0.000 1.071 195 L CA 0.992 55.891 54.840 0.099 0.000 0.850 195 L CB 0.036 42.139 42.059 0.073 0.000 1.040 195 L HN 0.321 nan 8.230 nan 0.000 0.475 196 T N -1.848 112.967 114.554 0.436 0.000 3.146 196 T HA 0.167 4.517 4.350 -0.000 0.000 0.235 196 T C 0.531 175.213 174.700 -0.031 0.000 0.985 196 T CA 0.244 62.485 62.100 0.235 0.000 1.265 196 T CB 0.468 69.400 68.868 0.105 0.000 0.946 196 T HN -0.134 nan 8.240 nan 0.000 0.418 197 K N 1.408 121.776 120.400 -0.054 0.000 2.690 197 K HA 0.434 4.754 4.320 -0.000 0.000 0.305 197 K C -0.994 175.550 176.600 -0.094 0.000 1.200 197 K CA -0.005 55.971 56.287 -0.518 0.000 1.071 197 K CB 1.562 33.738 32.500 -0.540 0.000 1.366 197 K HN 0.278 nan 8.250 nan 0.000 0.513 198 N N -0.076 118.742 118.700 0.198 0.000 2.885 198 N HA 0.253 4.993 4.740 -0.000 0.000 0.219 198 N C -1.481 174.064 175.510 0.058 0.000 1.652 198 N CA -0.348 52.686 53.050 -0.026 0.000 1.229 198 N CB 0.729 39.172 38.487 -0.073 0.000 2.488 198 N HN 0.133 nan 8.380 nan 0.000 0.659 199 Y N 1.723 122.164 120.300 0.234 0.000 2.575 199 Y HA 0.463 5.013 4.550 -0.000 0.000 0.326 199 Y C -0.544 175.383 175.900 0.045 0.000 0.979 199 Y CA -0.841 57.343 58.100 0.139 0.000 1.286 199 Y CB 0.755 39.267 38.460 0.086 0.000 1.093 199 Y HN 0.031 nan 8.280 nan 0.000 0.501 200 V N 5.743 125.742 119.914 0.142 0.000 2.811 200 V HA 0.035 4.155 4.120 -0.000 0.000 0.302 200 V C -1.252 174.847 176.094 0.009 0.000 1.063 200 V CA -1.086 61.184 62.300 -0.050 0.000 1.088 200 V CB 1.131 32.858 31.823 -0.160 0.000 0.982 200 V HN 0.497 nan 8.190 nan 0.000 0.485 201 P HA -0.157 nan 4.420 nan 0.000 0.218 201 P C 0.325 177.611 177.300 -0.022 0.000 1.154 201 P CA 1.647 64.725 63.100 -0.036 0.000 0.872 201 P CB 0.081 31.737 31.700 -0.073 0.000 0.790 202 A N -0.482 122.324 122.820 -0.023 0.000 2.363 202 A HA 0.540 4.860 4.320 -0.000 0.000 0.270 202 A C 0.327 177.937 177.584 0.044 0.000 1.121 202 A CA -0.145 51.896 52.037 0.006 0.000 0.800 202 A CB -0.053 18.951 19.000 0.007 0.000 1.052 202 A HN 0.188 nan 8.150 nan 0.000 0.493 203 A N 3.457 126.307 122.820 0.051 0.000 2.505 203 A HA 0.397 4.717 4.320 -0.000 0.000 0.271 203 A C -0.199 177.456 177.584 0.119 0.000 1.112 203 A CA 0.102 52.186 52.037 0.078 0.000 0.781 203 A CB -0.560 18.472 19.000 0.053 0.000 1.059 203 A HN 0.806 nan 8.150 nan 0.000 0.508 204 D N 0.595 121.105 120.400 0.182 0.000 2.385 204 D HA 0.372 5.012 4.640 -0.000 0.000 0.254 204 D C 0.537 176.968 176.300 0.218 0.000 1.053 204 D CA -0.484 53.649 54.000 0.222 0.000 0.992 204 D CB 0.678 41.683 40.800 0.343 0.000 1.145 204 D HN 0.574 nan 8.370 nan 0.000 0.523 205 R N 0.925 121.543 120.500 0.196 0.000 2.489 205 R HA 0.167 4.507 4.340 -0.000 0.000 0.287 205 R C -0.545 175.900 176.300 0.242 0.000 1.053 205 R CA -0.353 55.867 56.100 0.200 0.000 1.036 205 R CB 0.462 30.884 30.300 0.204 0.000 0.966 205 R HN 0.297 nan 8.270 nan 0.000 0.432 206 V N 6.935 126.982 119.914 0.222 0.000 2.485 206 V HA 0.105 4.225 4.120 -0.000 0.000 0.287 206 V C -0.733 175.458 176.094 0.163 0.000 1.022 206 V CA 0.575 62.996 62.300 0.202 0.000 1.067 206 V CB -0.063 31.866 31.823 0.175 0.000 0.967 206 V HN 0.624 nan 8.190 nan 0.000 0.479 207 F N 6.270 126.195 119.950 -0.042 0.000 2.579 207 F HA 0.536 5.063 4.527 -0.000 0.000 0.324 207 F C 0.117 175.901 175.800 -0.027 0.000 1.058 207 F CA -0.605 57.384 58.000 -0.018 0.000 0.944 207 F CB 1.675 40.646 39.000 -0.048 0.000 1.245 207 F HN 0.580 nan 8.300 nan 0.000 0.477 208 Y N 1.408 121.515 120.300 -0.323 0.000 2.993 208 Y HA 0.061 4.611 4.550 -0.000 0.000 0.218 208 Y C 1.460 177.446 175.900 0.144 0.000 0.928 208 Y CA 0.917 59.018 58.100 0.001 0.000 0.974 208 Y CB -0.576 37.809 38.460 -0.125 0.000 1.080 208 Y HN 0.674 nan 8.280 nan 0.000 0.464 209 C N 1.121 120.466 119.300 0.075 0.000 2.480 209 C HA 0.257 4.717 4.460 -0.000 0.000 0.344 209 C C -0.221 174.728 174.990 -0.069 0.000 1.380 209 C CA -1.340 57.401 59.018 -0.462 0.000 2.386 209 C CB -0.222 27.021 27.740 -0.828 0.000 2.210 209 C HN 0.640 nan 8.230 nan 0.000 0.640 210 D N 0.671 120.985 120.400 -0.144 0.000 2.382 210 D HA 0.261 4.901 4.640 -0.000 0.000 0.245 210 D C -2.726 173.548 176.300 -0.043 0.000 1.120 210 D CA -1.233 52.733 54.000 -0.057 0.000 0.890 210 D CB -0.283 40.487 40.800 -0.049 0.000 1.201 210 D HN 0.365 nan 8.370 nan 0.000 0.433 211 P HA -0.017 nan 4.420 nan 0.000 0.264 211 P C 0.062 177.314 177.300 -0.080 0.000 1.183 211 P CA 0.074 63.129 63.100 -0.075 0.000 0.763 211 P CB 0.595 32.240 31.700 -0.092 0.000 0.807 212 D N 0.798 121.135 120.400 -0.105 0.000 2.096 212 D HA -0.098 4.542 4.640 -0.000 0.000 0.214 212 D C 1.753 177.955 176.300 -0.163 0.000 0.974 212 D CA 1.382 55.303 54.000 -0.133 0.000 0.890 212 D CB -0.899 39.809 40.800 -0.154 0.000 1.016 212 D HN 0.275 nan 8.370 nan 0.000 0.447 213 S N -1.565 113.988 115.700 -0.244 0.000 2.470 213 S HA 0.092 4.562 4.470 -0.000 0.000 0.222 213 S C -0.406 174.152 174.600 -0.070 0.000 1.024 213 S CA 0.024 58.106 58.200 -0.197 0.000 0.931 213 S CB -0.040 63.017 63.200 -0.237 0.000 0.791 213 S HN 0.378 nan 8.310 nan 0.000 0.513 214 Y N -2.220 118.026 120.300 -0.091 0.000 2.741 214 Y HA 0.565 5.115 4.550 -0.000 0.000 0.339 214 Y C -0.368 175.463 175.900 -0.116 0.000 1.226 214 Y CA -1.453 56.577 58.100 -0.117 0.000 1.072 214 Y CB 0.269 38.664 38.460 -0.110 0.000 1.331 214 Y HN -0.291 nan 8.280 nan 0.000 0.453 215 S N 1.248 116.941 115.700 -0.012 0.000 2.673 215 S HA 0.443 4.913 4.470 -0.000 0.000 0.308 215 S C 0.066 174.693 174.600 0.046 0.000 1.246 215 S CA 0.519 58.643 58.200 -0.127 0.000 1.077 215 S CB -0.493 62.295 63.200 -0.686 0.000 0.814 215 S HN 0.893 nan 8.310 nan 0.000 0.503 216 A N 3.582 126.477 122.820 0.124 0.000 2.387 216 A HA 0.731 5.051 4.320 -0.000 0.000 0.298 216 A C -0.102 177.600 177.584 0.198 0.000 1.165 216 A CA -0.895 51.216 52.037 0.123 0.000 0.814 216 A CB 0.592 19.591 19.000 -0.002 0.000 1.357 216 A HN 0.799 nan 8.150 nan 0.000 0.443 217 I N 0.960 121.587 120.570 0.095 0.000 2.648 217 I HA 0.089 4.259 4.170 -0.000 0.000 0.284 217 I C 0.033 176.079 176.117 -0.119 0.000 1.153 217 I CA -0.396 60.895 61.300 -0.014 0.000 1.426 217 I CB 0.378 38.364 38.000 -0.022 0.000 1.381 217 I HN 0.592 nan 8.210 nan 0.000 0.571 218 L N 8.639 129.668 121.223 -0.323 0.000 2.477 218 L HA 0.375 4.715 4.340 -0.000 0.000 0.272 218 L C -0.088 176.537 176.870 -0.407 0.000 1.157 218 L CA 0.162 54.664 54.840 -0.563 0.000 0.889 218 L CB 0.280 41.898 42.059 -0.736 0.000 1.158 218 L HN 0.809 nan 8.230 nan 0.000 0.473 219 A N 4.881 127.470 122.820 -0.385 0.000 2.350 219 A HA 0.821 5.141 4.320 -0.000 0.000 0.318 219 A C -0.315 177.318 177.584 0.082 0.000 1.132 219 A CA -0.311 51.718 52.037 -0.015 0.000 0.811 219 A CB 1.251 20.348 19.000 0.162 0.000 1.313 219 A HN 0.957 nan 8.150 nan 0.000 0.454 220 A N 0.299 123.158 122.820 0.065 0.000 2.401 220 A HA 0.574 4.894 4.320 -0.000 0.000 0.259 220 A C -0.539 177.116 177.584 0.118 0.000 1.103 220 A CA -0.056 52.025 52.037 0.073 0.000 0.789 220 A CB -0.397 18.621 19.000 0.030 0.000 1.035 220 A HN 0.746 nan 8.150 nan 0.000 0.491 221 L N 3.299 124.596 121.223 0.123 0.000 2.307 221 L HA 0.314 4.654 4.340 -0.000 0.000 0.284 221 L C 1.562 178.475 176.870 0.072 0.000 1.023 221 L CA -0.433 54.469 54.840 0.104 0.000 0.810 221 L CB 1.174 43.312 42.059 0.132 0.000 1.231 221 L HN 0.878 nan 8.230 nan 0.000 0.423 222 M N 1.913 121.546 119.600 0.056 0.000 2.065 222 M HA 0.036 4.516 4.480 -0.000 0.000 0.259 222 M C -1.253 175.077 176.300 0.051 0.000 1.069 222 M CA 1.538 56.864 55.300 0.044 0.000 1.110 222 M CB -1.141 31.477 32.600 0.031 0.000 1.328 222 M HN 0.460 nan 8.290 nan 0.000 0.405 223 P HA 0.177 nan 4.420 nan 0.000 0.274 223 P C 0.196 177.536 177.300 0.067 0.000 1.246 223 P CA -0.232 62.911 63.100 0.072 0.000 0.795 223 P CB 0.233 31.993 31.700 0.101 0.000 1.006 224 N N -0.196 118.539 118.700 0.059 0.000 2.069 224 N HA -0.109 4.631 4.740 -0.000 0.000 0.191 224 N C 0.780 176.329 175.510 0.065 0.000 1.031 224 N CA 1.211 54.294 53.050 0.054 0.000 0.852 224 N CB -0.805 37.709 38.487 0.044 0.000 1.018 224 N HN 0.505 nan 8.380 nan 0.000 0.423 225 A N 0.160 123.022 122.820 0.070 0.000 2.252 225 A HA 0.728 5.048 4.320 -0.000 0.000 0.305 225 A C -0.137 177.504 177.584 0.094 0.000 1.097 225 A CA -0.341 51.746 52.037 0.083 0.000 0.849 225 A CB 0.490 19.532 19.000 0.070 0.000 1.142 225 A HN 0.247 nan 8.150 nan 0.000 0.499 226 A N 0.885 123.774 122.820 0.115 0.000 2.450 226 A HA 0.515 4.835 4.320 -0.000 0.000 0.255 226 A C 0.193 177.808 177.584 0.050 0.000 1.096 226 A CA -0.051 52.051 52.037 0.109 0.000 0.778 226 A CB -0.316 18.777 19.000 0.154 0.000 1.031 226 A HN 0.877 nan 8.150 nan 0.000 0.494 227 N N -0.385 118.336 118.700 0.034 0.000 3.492 227 N HA 0.348 5.088 4.740 -0.000 0.000 0.352 227 N C 0.554 176.063 175.510 -0.002 0.000 1.517 227 N CA -0.454 52.603 53.050 0.012 0.000 0.629 227 N CB -0.242 38.320 38.487 0.125 0.000 2.162 227 N HN 0.509 nan 8.380 nan 0.000 0.598 228 Y N 1.108 121.401 120.300 -0.013 0.000 2.332 228 Y HA -0.171 4.379 4.550 -0.000 0.000 0.283 228 Y C 2.054 177.938 175.900 -0.028 0.000 1.186 228 Y CA 1.413 59.503 58.100 -0.016 0.000 1.266 228 Y CB -0.624 37.827 38.460 -0.014 0.000 0.973 228 Y HN 0.489 nan 8.280 nan 0.000 0.548 229 A N 0.141 123.009 122.820 0.080 0.000 2.093 229 A HA -0.226 4.094 4.320 -0.000 0.000 0.222 229 A C 2.460 180.037 177.584 -0.011 0.000 1.162 229 A CA 1.575 53.612 52.037 -0.001 0.000 0.655 229 A CB -1.111 17.836 19.000 -0.088 0.000 0.805 229 A HN 0.469 nan 8.150 nan 0.000 0.461 230 A N -0.078 122.735 122.820 -0.013 0.000 1.849 230 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 230 A C 2.163 179.755 177.584 0.012 0.000 1.202 230 A CA 1.683 53.711 52.037 -0.015 0.000 0.629 230 A CB -0.722 18.251 19.000 -0.044 0.000 0.834 230 A HN 0.539 nan 8.150 nan 0.000 0.447 231 L N -0.896 120.341 121.223 0.023 0.000 2.083 231 L HA -0.123 4.217 4.340 -0.000 0.000 0.209 231 L C 2.334 179.237 176.870 0.055 0.000 1.083 231 L CA 2.206 57.075 54.840 0.047 0.000 0.752 231 L CB -0.682 41.425 42.059 0.079 0.000 0.899 231 L HN 0.449 nan 8.230 nan 0.000 0.433 232 I N -0.115 120.487 120.570 0.053 0.000 2.928 232 I HA -0.182 3.988 4.170 -0.000 0.000 0.266 232 I C 1.975 178.106 176.117 0.024 0.000 1.234 232 I CA 0.817 62.139 61.300 0.038 0.000 1.483 232 I CB -0.263 37.754 38.000 0.030 0.000 1.097 232 I HN 0.206 nan 8.210 nan 0.000 0.455 233 D N 1.499 121.911 120.400 0.020 0.000 2.084 233 D HA -0.045 4.595 4.640 -0.000 0.000 0.199 233 D C -0.756 175.572 176.300 0.047 0.000 0.981 233 D CA 1.629 55.635 54.000 0.010 0.000 0.841 233 D CB -1.566 39.228 40.800 -0.010 0.000 0.997 233 D HN 0.260 nan 8.370 nan 0.000 0.454 234 P HA -0.020 nan 4.420 nan 0.000 0.242 234 P C 0.967 178.333 177.300 0.110 0.000 1.197 234 P CA 0.768 63.967 63.100 0.166 0.000 0.765 234 P CB 0.098 31.925 31.700 0.211 0.000 0.936 235 E N 0.739 120.981 120.200 0.070 0.000 2.190 235 E HA -0.121 4.229 4.350 -0.000 0.000 0.191 235 E C 1.905 178.531 176.600 0.044 0.000 0.978 235 E CA 0.506 56.937 56.400 0.053 0.000 0.839 235 E CB 0.128 29.854 29.700 0.043 0.000 0.787 235 E HN -0.084 nan 8.360 nan 0.000 0.473 236 K N 0.397 120.819 120.400 0.036 0.000 2.211 236 K HA -0.038 4.282 4.320 -0.000 0.000 0.203 236 K C 1.129 177.752 176.600 0.039 0.000 1.050 236 K CA 1.172 57.474 56.287 0.024 0.000 0.945 236 K CB -0.238 32.263 32.500 0.002 0.000 0.732 236 K HN 0.087 nan 8.250 nan 0.000 0.451 237 G N -0.113 108.729 108.800 0.071 0.000 3.455 237 G HA2 0.076 4.036 3.960 -0.000 0.000 0.250 237 G HA3 0.076 4.036 3.960 -0.000 0.000 0.250 237 G C 0.183 175.152 174.900 0.116 0.000 1.071 237 G CA 0.051 45.223 45.100 0.121 0.000 1.812 237 G HN 0.267 nan 8.290 nan 0.000 0.643 238 S N -0.220 115.523 115.700 0.071 0.000 2.817 238 S HA 0.171 4.641 4.470 -0.000 0.000 0.262 238 S C 1.572 176.197 174.600 0.040 0.000 1.051 238 S CA -0.138 58.094 58.200 0.054 0.000 1.185 238 S CB -0.043 63.183 63.200 0.043 0.000 1.152 238 S HN 0.440 nan 8.310 nan 0.000 0.653 239 I N 1.210 121.804 120.570 0.040 0.000 4.097 239 I HA 0.232 4.402 4.170 -0.000 0.000 0.198 239 I C 2.263 178.399 176.117 0.031 0.000 1.006 239 I CA 0.162 61.480 61.300 0.030 0.000 1.446 239 I CB -0.687 37.328 38.000 0.025 0.000 1.316 239 I HN 0.011 nan 8.210 nan 0.000 0.425 240 R N 1.036 121.555 120.500 0.031 0.000 2.115 240 R HA 0.077 4.417 4.340 -0.000 0.000 0.226 240 R C 0.989 177.318 176.300 0.048 0.000 1.100 240 R CA 0.404 56.524 56.100 0.033 0.000 0.980 240 R CB -1.644 28.672 30.300 0.027 0.000 0.875 240 R HN 0.434 nan 8.270 nan 0.000 0.445 241 N N 1.493 120.228 118.700 0.059 0.000 2.412 241 N HA -0.020 4.720 4.740 -0.000 0.000 0.258 241 N C -0.604 174.983 175.510 0.128 0.000 1.236 241 N CA 0.165 53.271 53.050 0.094 0.000 0.882 241 N CB 0.739 39.275 38.487 0.082 0.000 1.066 241 N HN -0.041 nan 8.380 nan 0.000 0.465 242 V N 4.500 124.528 119.914 0.189 0.000 2.881 242 V HA 0.220 4.340 4.120 -0.000 0.000 0.303 242 V C 0.951 177.173 176.094 0.213 0.000 1.070 242 V CA -0.240 62.148 62.300 0.147 0.000 1.074 242 V CB 0.951 32.837 31.823 0.105 0.000 1.012 242 V HN 0.653 nan 8.190 nan 0.000 0.482 243 M N 1.248 120.841 119.600 -0.012 0.000 2.762 243 M HA 0.883 5.363 4.480 -0.000 0.000 0.306 243 M C 0.314 176.390 176.300 -0.374 0.000 1.223 243 M CA -0.234 55.039 55.300 -0.045 0.000 0.896 243 M CB 1.882 34.491 32.600 0.016 0.000 1.684 243 M HN 0.977 nan 8.290 nan 0.000 0.491 244 G N 1.516 110.163 108.800 -0.256 0.000 2.734 244 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.277 244 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.277 244 G C -1.364 173.226 174.900 -0.517 0.000 1.099 244 G CA -0.628 44.298 45.100 -0.289 0.000 1.218 244 G HN 0.645 nan 8.290 nan 0.000 0.554 245 F N -0.030 119.917 119.950 -0.004 0.000 2.495 245 F HA 0.540 5.067 4.527 -0.000 0.000 0.327 245 F C 0.655 176.450 175.800 -0.008 0.000 1.103 245 F CA -1.107 56.889 58.000 -0.005 0.000 0.949 245 F CB 1.720 40.719 39.000 -0.001 0.000 1.142 245 F HN 0.146 nan 8.300 nan 0.000 0.457 246 E N 2.159 122.454 120.200 0.158 0.000 2.168 246 E HA 0.135 4.485 4.350 -0.000 0.000 0.254 246 E C -0.616 176.038 176.600 0.089 0.000 1.228 246 E CA -0.036 56.412 56.400 0.081 0.000 0.956 246 E CB 0.027 29.760 29.700 0.054 0.000 1.031 246 E HN 0.250 nan 8.360 nan 0.000 0.441 247 V N 4.443 124.400 119.914 0.071 0.000 2.446 247 V HA -0.026 4.094 4.120 -0.000 0.000 0.276 247 V C 0.285 176.406 176.094 0.045 0.000 1.030 247 V CA -0.269 62.063 62.300 0.054 0.000 1.033 247 V CB 0.928 32.777 31.823 0.044 0.000 0.993 247 V HN 0.397 nan 8.190 nan 0.000 0.477 248 V N 6.469 126.409 119.914 0.043 0.000 2.408 248 V HA 0.426 4.546 4.120 -0.000 0.000 0.267 248 V C 0.079 176.208 176.094 0.059 0.000 1.047 248 V CA 0.077 62.408 62.300 0.050 0.000 0.937 248 V CB 1.185 33.040 31.823 0.054 0.000 0.999 248 V HN 1.046 nan 8.190 nan 0.000 0.472 249 E N 4.647 124.894 120.200 0.079 0.000 2.288 249 E HA 0.619 4.969 4.350 -0.000 0.000 0.268 249 E C -0.739 175.948 176.600 0.146 0.000 0.885 249 E CA -0.893 55.577 56.400 0.116 0.000 0.767 249 E CB 2.346 32.106 29.700 0.101 0.000 1.220 249 E HN 0.728 nan 8.360 nan 0.000 0.427 250 V N 2.123 122.168 119.914 0.218 0.000 2.811 250 V HA 0.223 4.343 4.120 -0.000 0.000 0.302 250 V C -1.715 174.480 176.094 0.169 0.000 1.063 250 V CA -1.088 61.353 62.300 0.235 0.000 1.088 250 V CB 0.688 32.718 31.823 0.346 0.000 0.982 250 V HN 0.770 nan 8.190 nan 0.000 0.485 251 P HA -0.206 nan 4.420 nan 0.000 0.216 251 P C 1.218 178.476 177.300 -0.071 0.000 1.153 251 P CA 2.234 65.297 63.100 -0.061 0.000 0.858 251 P CB -0.089 31.480 31.700 -0.218 0.000 0.789 252 H N -0.479 118.623 119.070 0.052 0.000 2.352 252 H HA -0.052 4.504 4.556 -0.000 0.000 0.299 252 H C 2.124 177.482 175.328 0.050 0.000 1.097 252 H CA 1.040 57.112 56.048 0.040 0.000 1.311 252 H CB -1.216 28.559 29.762 0.022 0.000 1.377 252 H HN 0.099 nan 8.280 nan 0.000 0.504 253 L N -0.249 121.096 121.223 0.203 0.000 2.418 253 L HA -0.053 4.287 4.340 -0.000 0.000 0.218 253 L C 1.886 178.823 176.870 0.111 0.000 1.125 253 L CA 0.712 55.644 54.840 0.154 0.000 0.835 253 L CB -0.087 42.088 42.059 0.193 0.000 0.953 253 L HN 0.325 nan 8.230 nan 0.000 0.454 254 T N -0.170 114.441 114.554 0.095 0.000 2.812 254 T HA -0.075 4.275 4.350 -0.000 0.000 0.264 254 T C 2.013 176.747 174.700 0.056 0.000 1.042 254 T CA 1.249 63.392 62.100 0.072 0.000 1.140 254 T CB -0.031 68.875 68.868 0.064 0.000 0.870 254 T HN 0.410 nan 8.240 nan 0.000 0.445 255 A N 1.310 124.157 122.820 0.045 0.000 1.968 255 A HA 0.263 4.583 4.320 -0.000 0.000 0.217 255 A C 2.586 180.196 177.584 0.044 0.000 1.169 255 A CA 1.507 53.566 52.037 0.036 0.000 0.638 255 A CB -1.211 17.802 19.000 0.021 0.000 0.812 255 A HN 0.487 nan 8.150 nan 0.000 0.446 256 G N -0.232 108.604 108.800 0.061 0.000 2.440 256 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.218 256 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.218 256 G C 1.499 176.430 174.900 0.052 0.000 1.154 256 G CA 1.255 46.392 45.100 0.061 0.000 0.767 256 G HN 0.657 nan 8.290 nan 0.000 0.552 257 G N 1.016 109.847 108.800 0.053 0.000 2.402 257 G HA2 0.073 4.033 3.960 -0.000 0.000 0.216 257 G HA3 0.073 4.033 3.960 -0.000 0.000 0.216 257 G C 1.997 176.914 174.900 0.029 0.000 1.162 257 G CA 1.368 46.491 45.100 0.038 0.000 0.777 257 G HN 0.645 nan 8.290 nan 0.000 0.539 258 A N 0.343 123.183 122.820 0.032 0.000 2.121 258 A HA 0.281 4.601 4.320 -0.000 0.000 0.218 258 A C 2.432 180.027 177.584 0.019 0.000 1.154 258 A CA 1.927 53.979 52.037 0.024 0.000 0.679 258 A CB -0.418 18.597 19.000 0.025 0.000 0.795 258 A HN 0.490 nan 8.150 nan 0.000 0.458 259 G N -2.174 106.640 108.800 0.024 0.000 2.645 259 G HA2 0.294 4.254 3.960 -0.000 0.000 0.207 259 G HA3 0.294 4.254 3.960 -0.000 0.000 0.207 259 G C 0.841 175.755 174.900 0.024 0.000 1.145 259 G CA 1.069 46.183 45.100 0.023 0.000 0.831 259 G HN 0.458 nan 8.290 nan 0.000 0.563 260 T N -0.329 114.243 114.554 0.029 0.000 2.844 260 T HA 0.598 4.948 4.350 -0.000 0.000 0.274 260 T C 0.028 174.750 174.700 0.036 0.000 0.991 260 T CA 0.107 62.227 62.100 0.033 0.000 0.983 260 T CB 1.021 69.912 68.868 0.038 0.000 1.310 260 T HN 0.419 nan 8.240 nan 0.000 0.596 261 A N 2.202 125.051 122.820 0.048 0.000 2.545 261 A HA 0.495 4.815 4.320 -0.000 0.000 0.253 261 A C 0.570 178.190 177.584 0.060 0.000 1.074 261 A CA 0.332 52.410 52.037 0.068 0.000 0.760 261 A CB -0.233 18.822 19.000 0.093 0.000 1.005 261 A HN 0.672 nan 8.150 nan 0.000 0.506 262 R N 1.251 121.763 120.500 0.020 0.000 3.407 262 R HA 0.310 4.650 4.340 -0.000 0.000 0.249 262 R C 0.924 177.055 176.300 -0.283 0.000 1.359 262 R CA -0.643 55.394 56.100 -0.106 0.000 1.012 262 R CB -0.268 29.977 30.300 -0.091 0.000 1.511 262 R HN 0.815 nan 8.270 nan 0.000 0.474 263 E N 0.477 120.397 120.200 -0.467 0.000 2.077 263 E HA -0.042 4.308 4.350 -0.000 0.000 0.193 263 E C 0.384 176.896 176.600 -0.146 0.000 0.989 263 E CA 1.302 57.437 56.400 -0.441 0.000 0.800 263 E CB 0.017 29.505 29.700 -0.354 0.000 0.746 263 E HN 0.492 nan 8.360 nan 0.000 0.452 264 G N -0.291 108.440 108.800 -0.115 0.000 2.609 264 G HA2 0.164 4.124 3.960 -0.000 0.000 0.308 264 G HA3 0.164 4.124 3.960 -0.000 0.000 0.308 264 G C 0.206 175.089 174.900 -0.028 0.000 1.369 264 G CA -0.321 44.748 45.100 -0.053 0.000 0.958 264 G HN -0.073 nan 8.290 nan 0.000 0.499 265 T N 0.970 115.524 114.554 -0.000 0.000 2.803 265 T HA -0.098 4.253 4.350 -0.000 0.000 0.269 265 T C 1.494 176.197 174.700 0.005 0.000 1.052 265 T CA 2.019 64.126 62.100 0.011 0.000 1.136 265 T CB -0.435 68.446 68.868 0.023 0.000 0.864 265 T HN 0.754 nan 8.240 nan 0.000 0.467 266 T N -0.280 114.273 114.554 -0.002 0.000 2.767 266 T HA 0.627 4.977 4.350 -0.000 0.000 0.284 266 T C 0.570 175.265 174.700 -0.008 0.000 0.973 266 T CA -0.116 61.982 62.100 -0.004 0.000 0.996 266 T CB 1.108 69.971 68.868 -0.008 0.000 0.927 266 T HN 0.726 nan 8.240 nan 0.000 0.456 267 G N 2.246 111.047 108.800 0.002 0.000 2.828 267 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.463 267 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.463 267 G C -0.129 174.784 174.900 0.022 0.000 1.394 267 G CA -0.315 44.795 45.100 0.016 0.000 0.862 267 G HN 0.821 nan 8.290 nan 0.000 0.540 268 Q N -0.066 119.766 119.800 0.053 0.000 2.969 268 Q HA 0.194 4.534 4.340 -0.000 0.000 0.324 268 Q C 2.534 178.529 176.000 -0.009 0.000 1.146 268 Q CA 1.009 56.835 55.803 0.039 0.000 0.399 268 Q CB -0.294 28.494 28.738 0.082 0.000 5.481 268 Q HN 0.558 nan 8.270 nan 0.000 0.323 269 K N -0.419 119.983 120.400 0.003 0.000 2.103 269 K HA -0.043 4.277 4.320 -0.000 0.000 0.204 269 K C 0.272 176.745 176.600 -0.213 0.000 1.052 269 K CA 1.076 57.309 56.287 -0.090 0.000 0.945 269 K CB -0.083 32.412 32.500 -0.007 0.000 0.722 269 K HN 0.300 nan 8.250 nan 0.000 0.443 270 H N -1.426 117.711 119.070 0.111 0.000 2.600 270 H HA 0.290 4.846 4.556 -0.000 0.000 0.357 270 H C -1.216 174.231 175.328 0.198 0.000 1.106 270 H CA -0.964 55.202 56.048 0.196 0.000 1.193 270 H CB 1.570 31.577 29.762 0.408 0.000 1.594 270 H HN -0.293 nan 8.280 nan 0.000 0.526 271 V N 4.331 124.314 119.914 0.115 0.000 2.390 271 V HA 0.098 4.218 4.120 -0.000 0.000 0.260 271 V C -0.531 175.445 176.094 -0.197 0.000 1.043 271 V CA 0.589 62.873 62.300 -0.025 0.000 1.047 271 V CB -1.581 30.179 31.823 -0.105 0.000 1.066 271 V HN 0.487 nan 8.190 nan 0.000 0.481 272 F N 4.202 124.180 119.950 0.046 0.000 2.631 272 F HA 0.602 5.129 4.527 -0.000 0.000 0.308 272 F C -2.236 173.576 175.800 0.020 0.000 1.097 272 F CA -2.122 55.898 58.000 0.033 0.000 0.952 272 F CB 2.039 41.059 39.000 0.034 0.000 1.307 272 F HN 0.288 nan 8.300 nan 0.000 0.450 273 P HA 0.381 nan 4.420 nan 0.000 0.270 273 P C -0.853 176.523 177.300 0.125 0.000 1.223 273 P CA -0.272 62.915 63.100 0.146 0.000 0.785 273 P CB 0.536 32.312 31.700 0.128 0.000 0.923 274 A N 1.675 124.536 122.820 0.069 0.000 2.251 274 A HA 0.233 4.553 4.320 -0.000 0.000 0.278 274 A C 0.492 178.095 177.584 0.033 0.000 1.206 274 A CA -0.270 51.793 52.037 0.045 0.000 0.822 274 A CB -0.782 18.229 19.000 0.018 0.000 1.187 274 A HN 0.641 nan 8.150 nan 0.000 0.504 275 N N -0.993 117.720 118.700 0.023 0.000 2.693 275 N HA -0.176 4.564 4.740 -0.000 0.000 0.250 275 N C -0.387 175.129 175.510 0.009 0.000 1.033 275 N CA 1.933 54.993 53.050 0.017 0.000 0.747 275 N CB -0.914 37.584 38.487 0.018 0.000 0.964 275 N HN 0.685 nan 8.380 nan 0.000 0.540 276 K N -1.496 118.902 120.400 -0.004 0.000 2.533 276 K HA 0.573 4.893 4.320 -0.000 0.000 0.272 276 K C -0.078 176.474 176.600 -0.079 0.000 0.985 276 K CA -0.547 55.726 56.287 -0.022 0.000 0.876 276 K CB 1.225 33.729 32.500 0.006 0.000 1.452 276 K HN 0.041 nan 8.250 nan 0.000 0.439 277 G N 2.510 111.252 108.800 -0.098 0.000 2.690 277 G HA2 0.052 4.012 3.960 -0.000 0.000 0.294 277 G HA3 0.052 4.012 3.960 -0.000 0.000 0.294 277 G C 0.134 174.834 174.900 -0.333 0.000 0.793 277 G CA 0.146 45.150 45.100 -0.160 0.000 1.818 277 G HN 0.685 nan 8.290 nan 0.000 0.515 278 E N 2.142 122.065 120.200 -0.462 0.000 3.700 278 E HA 0.680 5.030 4.350 -0.000 0.000 0.357 278 E C 0.567 176.498 176.600 -1.114 0.000 0.577 278 E CA -0.557 55.217 56.400 -1.044 0.000 1.888 278 E CB 0.823 30.151 29.700 -0.619 0.000 2.230 278 E HN 0.386 nan 8.360 nan 0.000 0.479 279 G N 0.853 109.214 108.800 -0.730 0.000 2.684 279 G HA2 0.370 4.330 3.960 -0.000 0.000 0.289 279 G HA3 0.370 4.330 3.960 -0.000 0.000 0.289 279 G C -1.236 173.689 174.900 0.043 0.000 1.416 279 G CA -0.472 44.352 45.100 -0.460 0.000 1.235 279 G HN 0.464 nan 8.290 nan 0.000 0.576 280 N N -0.316 118.423 118.700 0.067 0.000 3.254 280 N HA 0.566 5.306 4.740 -0.000 0.000 0.344 280 N C 0.191 175.837 175.510 0.227 0.000 1.417 280 N CA -0.146 53.005 53.050 0.169 0.000 0.646 280 N CB -0.080 38.446 38.487 0.064 0.000 1.493 280 N HN 0.773 nan 8.380 nan 0.000 0.547 281 V N -1.008 118.973 119.914 0.112 0.000 2.470 281 V HA 0.269 4.389 4.120 -0.000 0.000 0.276 281 V C 0.917 177.063 176.094 0.088 0.000 1.040 281 V CA -0.485 61.870 62.300 0.091 0.000 1.008 281 V CB -0.349 31.501 31.823 0.045 0.000 0.990 281 V HN 0.944 nan 8.190 nan 0.000 0.477 282 K N 1.651 122.113 120.400 0.104 0.000 2.971 282 K HA -0.223 4.097 4.320 -0.000 0.000 0.265 282 K C -0.212 176.391 176.600 0.004 0.000 1.052 282 K CA 1.404 57.726 56.287 0.060 0.000 0.780 282 K CB -1.875 30.646 32.500 0.034 0.000 1.214 282 K HN 0.957 nan 8.250 nan 0.000 0.478 283 V N -1.663 118.245 119.914 -0.009 0.000 3.266 283 V HA 0.620 4.740 4.120 -0.000 0.000 0.313 283 V C -1.324 174.679 176.094 -0.151 0.000 1.686 283 V CA -0.341 61.907 62.300 -0.088 0.000 0.954 283 V CB 1.239 32.999 31.823 -0.104 0.000 0.984 283 V HN 0.461 nan 8.190 nan 0.000 0.486 284 A N 1.476 124.199 122.820 -0.162 0.000 2.310 284 A HA 0.724 5.044 4.320 -0.000 0.000 0.299 284 A C -0.335 177.169 177.584 -0.133 0.000 1.147 284 A CA -0.213 51.694 52.037 -0.217 0.000 0.818 284 A CB 0.855 19.724 19.000 -0.219 0.000 1.096 284 A HN 0.691 nan 8.150 nan 0.000 0.495 285 K N 0.451 120.763 120.400 -0.148 0.000 2.090 285 K HA 0.338 4.658 4.320 -0.000 0.000 0.250 285 K C -1.296 175.273 176.600 -0.052 0.000 1.004 285 K CA -0.388 55.863 56.287 -0.059 0.000 0.919 285 K CB 0.731 33.218 32.500 -0.022 0.000 1.045 285 K HN 0.733 nan 8.250 nan 0.000 0.471 286 D N 1.012 121.410 120.400 -0.004 0.000 2.505 286 D HA 0.300 4.940 4.640 -0.000 0.000 0.249 286 D C -1.489 174.830 176.300 0.031 0.000 1.082 286 D CA -0.532 53.474 54.000 0.011 0.000 0.839 286 D CB 0.913 41.731 40.800 0.030 0.000 1.317 286 D HN 0.325 nan 8.370 nan 0.000 0.497 287 N N 2.673 121.392 118.700 0.031 0.000 2.483 287 N HA 0.453 5.193 4.740 -0.000 0.000 0.267 287 N C -1.019 174.522 175.510 0.053 0.000 0.998 287 N CA -0.431 52.648 53.050 0.048 0.000 0.918 287 N CB 1.678 40.190 38.487 0.042 0.000 1.215 287 N HN 0.336 nan 8.380 nan 0.000 0.500 288 V N -0.121 119.837 119.914 0.073 0.000 3.159 288 V HA 0.638 4.758 4.120 -0.000 0.000 0.308 288 V C -0.444 175.715 176.094 0.108 0.000 1.190 288 V CA -0.988 61.359 62.300 0.078 0.000 1.037 288 V CB 1.901 33.767 31.823 0.071 0.000 1.060 288 V HN 0.330 nan 8.190 nan 0.000 0.437 289 I N 2.100 122.735 120.570 0.108 0.000 2.713 289 I HA 0.828 4.998 4.170 -0.000 0.000 0.300 289 I C 1.319 177.500 176.117 0.107 0.000 1.009 289 I CA 1.721 63.099 61.300 0.130 0.000 1.305 289 I CB 1.331 39.407 38.000 0.127 0.000 1.430 289 I HN 1.568 nan 8.210 nan 0.000 0.546 290 G N 5.307 114.172 108.800 0.108 0.000 2.812 290 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.219 290 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.219 290 G C -0.008 174.968 174.900 0.128 0.000 1.275 290 G CA 0.076 45.219 45.100 0.071 0.000 0.769 290 G HN 0.531 nan 8.290 nan 0.000 0.527 291 L N 2.475 123.773 121.223 0.126 0.000 2.270 291 L HA 0.595 4.935 4.340 -0.000 0.000 0.286 291 L C 0.348 177.329 176.870 0.185 0.000 1.059 291 L CA -0.402 54.511 54.840 0.122 0.000 0.839 291 L CB -0.559 41.542 42.059 0.070 0.000 1.221 291 L HN 0.437 nan 8.230 nan 0.000 0.431 292 F N 2.215 122.219 119.950 0.089 0.000 2.432 292 F HA 0.612 5.139 4.527 -0.000 0.000 0.329 292 F C 0.131 176.002 175.800 0.118 0.000 1.076 292 F CA -1.184 56.877 58.000 0.102 0.000 1.018 292 F CB 1.015 40.074 39.000 0.098 0.000 1.201 292 F HN 0.276 nan 8.300 nan 0.000 0.489 293 M N 4.752 124.413 119.600 0.102 0.000 2.217 293 M HA 0.130 4.610 4.480 -0.000 0.000 0.354 293 M C -0.554 175.752 176.300 0.010 0.000 1.225 293 M CA 0.420 55.723 55.300 0.004 0.000 1.137 293 M CB 0.328 32.978 32.600 0.084 0.000 1.576 293 M HN 1.138 nan 8.290 nan 0.000 0.461 294 H N 3.396 122.360 119.070 -0.176 0.000 5.026 294 H HA 0.322 4.878 4.556 -0.000 0.000 0.093 294 H C -0.609 174.685 175.328 -0.057 0.000 1.280 294 H CA -0.428 55.555 56.048 -0.108 0.000 0.638 294 H CB 1.089 30.712 29.762 -0.232 0.000 1.496 294 H HN 0.532 nan 8.280 nan 0.000 0.131 295 R N 1.606 121.826 120.500 -0.466 0.000 2.265 295 R HA 0.304 4.644 4.340 -0.000 0.000 0.319 295 R C -0.336 175.882 176.300 -0.136 0.000 1.006 295 R CA -0.094 55.814 56.100 -0.321 0.000 0.880 295 R CB 1.594 31.694 30.300 -0.335 0.000 1.077 295 R HN 0.233 nan 8.270 nan 0.000 0.454 296 S N 1.090 116.734 115.700 -0.092 0.000 2.587 296 S HA 0.360 4.830 4.470 -0.000 0.000 0.260 296 S C -0.132 174.440 174.600 -0.047 0.000 1.353 296 S CA -0.200 57.972 58.200 -0.046 0.000 0.995 296 S CB 0.625 63.816 63.200 -0.015 0.000 0.912 296 S HN 0.680 nan 8.310 nan 0.000 0.568 297 A N 0.919 123.725 122.820 -0.023 0.000 2.290 297 A HA 0.543 4.863 4.320 -0.000 0.000 0.310 297 A C -0.291 177.257 177.584 -0.060 0.000 1.202 297 A CA -0.677 51.330 52.037 -0.049 0.000 0.837 297 A CB 0.381 19.365 19.000 -0.027 0.000 1.139 297 A HN 0.622 nan 8.150 nan 0.000 0.509 298 V N 2.768 122.560 119.914 -0.204 0.000 2.615 298 V HA 0.256 4.376 4.120 -0.000 0.000 0.308 298 V C 1.217 176.721 176.094 -0.984 0.000 1.257 298 V CA -0.047 61.967 62.300 -0.478 0.000 1.454 298 V CB -0.006 31.649 31.823 -0.280 0.000 1.537 298 V HN 1.050 nan 8.190 nan 0.000 0.566 299 G N 2.102 110.401 108.800 -0.836 0.000 2.608 299 G HA2 0.151 4.111 3.960 -0.000 0.000 0.283 299 G HA3 0.151 4.111 3.960 -0.000 0.000 0.283 299 G C 0.589 175.117 174.900 -0.620 0.000 0.648 299 G CA 0.478 45.275 45.100 -0.505 0.000 2.117 299 G HN 0.660 nan 8.290 nan 0.000 0.545 300 T N -1.024 113.199 114.554 -0.552 0.000 2.853 300 T HA 0.452 4.802 4.350 -0.000 0.000 0.317 300 T C 0.619 175.260 174.700 -0.097 0.000 1.059 300 T CA -0.376 61.553 62.100 -0.286 0.000 0.954 300 T CB 1.483 70.204 68.868 -0.245 0.000 0.994 300 T HN 0.664 nan 8.240 nan 0.000 0.479 301 V N -0.167 119.731 119.914 -0.027 0.000 3.432 301 V HA 0.299 4.419 4.120 -0.000 0.000 0.290 301 V C 0.991 177.088 176.094 0.005 0.000 1.591 301 V CA -0.312 61.998 62.300 0.016 0.000 1.069 301 V CB -0.771 31.107 31.823 0.092 0.000 0.892 301 V HN 0.706 nan 8.190 nan 0.000 0.436 302 K N 0.670 121.064 120.400 -0.011 0.000 2.386 302 K HA 0.456 4.776 4.320 -0.000 0.000 0.237 302 K C 1.708 178.296 176.600 -0.020 0.000 1.122 302 K CA 0.375 56.650 56.287 -0.019 0.000 0.838 302 K CB -0.574 31.911 32.500 -0.025 0.000 1.364 302 K HN 0.052 nan 8.250 nan 0.000 0.440 303 L N 2.033 123.238 121.223 -0.031 0.000 2.054 303 L HA -0.241 4.099 4.340 -0.000 0.000 0.220 303 L C 2.326 179.185 176.870 -0.017 0.000 1.081 303 L CA 1.971 56.785 54.840 -0.043 0.000 0.780 303 L CB -0.255 41.772 42.059 -0.053 0.000 0.893 303 L HN 0.242 nan 8.230 nan 0.000 0.438 304 R N -1.403 119.101 120.500 0.007 0.000 2.075 304 R HA 0.126 4.466 4.340 -0.000 0.000 0.220 304 R C 0.020 176.389 176.300 0.115 0.000 1.118 304 R CA 0.919 57.046 56.100 0.046 0.000 0.986 304 R CB -0.253 30.056 30.300 0.016 0.000 0.884 304 R HN 0.310 nan 8.270 nan 0.000 0.439 305 D N -0.065 120.379 120.400 0.074 0.000 2.350 305 D HA 0.482 5.122 4.640 -0.000 0.000 0.245 305 D C -1.552 174.786 176.300 0.063 0.000 1.036 305 D CA -0.420 53.632 54.000 0.088 0.000 0.848 305 D CB 2.156 42.990 40.800 0.056 0.000 1.307 305 D HN -0.164 nan 8.370 nan 0.000 0.469 306 L N 1.548 122.829 121.223 0.096 0.000 2.905 306 L HA 0.598 4.938 4.340 -0.000 0.000 0.260 306 L C -1.786 175.200 176.870 0.194 0.000 0.933 306 L CA -0.503 54.415 54.840 0.130 0.000 1.034 306 L CB 1.253 43.386 42.059 0.124 0.000 1.550 306 L HN 0.476 nan 8.230 nan 0.000 0.480 307 A N 5.051 127.882 122.820 0.018 0.000 2.276 307 A HA 0.762 5.082 4.320 -0.000 0.000 0.300 307 A C -0.974 176.627 177.584 0.029 0.000 1.235 307 A CA -0.348 51.645 52.037 -0.073 0.000 0.867 307 A CB 0.233 18.953 19.000 -0.466 0.000 1.137 307 A HN 0.609 nan 8.150 nan 0.000 0.527 308 L N 2.130 123.330 121.223 -0.038 0.000 2.343 308 L HA 0.699 5.039 4.340 -0.000 0.000 0.275 308 L C 0.325 177.212 176.870 0.028 0.000 1.056 308 L CA -0.025 54.791 54.840 -0.039 0.000 0.804 308 L CB 1.015 42.918 42.059 -0.260 0.000 1.203 308 L HN 0.864 nan 8.230 nan 0.000 0.440 309 E N 1.594 121.827 120.200 0.056 0.000 2.677 309 E HA 0.213 4.562 4.350 -0.000 0.000 0.330 309 E C -0.226 176.418 176.600 0.073 0.000 0.933 309 E CA -0.789 55.651 56.400 0.066 0.000 0.797 309 E CB 0.976 30.738 29.700 0.103 0.000 1.326 309 E HN 0.431 nan 8.360 nan 0.000 0.404 310 R N 2.646 123.194 120.500 0.080 0.000 2.073 310 R HA 0.168 4.508 4.340 -0.000 0.000 0.229 310 R C -0.011 176.328 176.300 0.065 0.000 1.120 310 R CA 1.923 58.087 56.100 0.107 0.000 0.967 310 R CB 0.003 30.412 30.300 0.182 0.000 0.862 310 R HN 0.661 nan 8.270 nan 0.000 0.436 311 A N 0.200 123.051 122.820 0.052 0.000 2.533 311 A HA 0.514 4.834 4.320 -0.000 0.000 0.293 311 A C -1.004 176.593 177.584 0.022 0.000 1.228 311 A CA -0.812 51.245 52.037 0.033 0.000 0.689 311 A CB 0.739 19.757 19.000 0.030 0.000 1.303 311 A HN 0.378 nan 8.150 nan 0.000 0.444 312 R N 0.391 120.894 120.500 0.004 0.000 2.893 312 R HA 0.327 4.667 4.340 -0.000 0.000 0.279 312 R C 0.476 176.773 176.300 -0.005 0.000 1.076 312 R CA -0.288 55.802 56.100 -0.017 0.000 1.203 312 R CB 0.274 30.555 30.300 -0.032 0.000 1.137 312 R HN 0.708 nan 8.270 nan 0.000 0.541 313 R N 0.717 121.209 120.500 -0.013 0.000 2.526 313 R HA -0.086 4.254 4.340 -0.000 0.000 0.319 313 R C -0.754 175.555 176.300 0.015 0.000 0.888 313 R CA 0.719 56.819 56.100 -0.000 0.000 1.127 313 R CB -0.100 30.198 30.300 -0.003 0.000 0.888 313 R HN 0.713 nan 8.270 nan 0.000 0.410 314 A N 5.311 128.146 122.820 0.025 0.000 2.438 314 A HA 0.032 4.352 4.320 -0.000 0.000 0.280 314 A C -0.053 177.577 177.584 0.077 0.000 1.160 314 A CA -0.286 51.780 52.037 0.049 0.000 0.821 314 A CB -0.414 18.614 19.000 0.047 0.000 1.101 314 A HN 0.913 nan 8.150 nan 0.000 0.515 315 N N 1.687 120.433 118.700 0.076 0.000 2.415 315 N HA 0.350 5.090 4.740 -0.000 0.000 0.250 315 N C -0.989 174.604 175.510 0.139 0.000 1.127 315 N CA -0.273 52.827 53.050 0.083 0.000 0.945 315 N CB 0.418 38.928 38.487 0.038 0.000 1.196 315 N HN 0.423 nan 8.380 nan 0.000 0.499 316 F N 2.275 122.228 119.950 0.005 0.000 2.308 316 F HA 0.249 4.776 4.527 -0.000 0.000 0.370 316 F C -0.044 175.762 175.800 0.011 0.000 1.100 316 F CA -0.868 57.137 58.000 0.007 0.000 1.108 316 F CB 1.052 40.055 39.000 0.006 0.000 1.293 316 F HN 0.515 nan 8.300 nan 0.000 0.478 317 Q N 5.013 124.562 119.800 -0.419 0.000 2.314 317 Q HA 0.605 4.945 4.340 -0.000 0.000 0.257 317 Q C -1.077 174.566 176.000 -0.595 0.000 0.975 317 Q CA -0.582 55.008 55.803 -0.356 0.000 0.933 317 Q CB 1.043 29.662 28.738 -0.198 0.000 1.195 317 Q HN 0.784 nan 8.270 nan 0.000 0.426 318 A N 4.373 126.958 122.820 -0.392 0.000 2.267 318 A HA 0.257 4.577 4.320 -0.000 0.000 0.315 318 A C -0.341 177.189 177.584 -0.090 0.000 1.297 318 A CA -0.662 51.212 52.037 -0.272 0.000 0.865 318 A CB 0.603 19.569 19.000 -0.057 0.000 1.165 318 A HN 0.842 nan 8.150 nan 0.000 0.513 319 D N 1.643 122.000 120.400 -0.071 0.000 2.340 319 D HA 0.008 4.648 4.640 -0.000 0.000 0.220 319 D C 0.096 176.430 176.300 0.058 0.000 1.039 319 D CA 0.864 54.867 54.000 0.006 0.000 0.866 319 D CB 0.476 41.277 40.800 0.002 0.000 0.913 319 D HN 0.708 nan 8.370 nan 0.000 0.523 320 Q N 0.700 120.523 119.800 0.037 0.000 2.916 320 Q HA 0.378 4.718 4.340 -0.000 0.000 0.314 320 Q C -0.634 175.404 176.000 0.063 0.000 1.194 320 Q CA -0.145 55.687 55.803 0.047 0.000 1.079 320 Q CB 0.733 29.487 28.738 0.028 0.000 1.322 320 Q HN 0.079 nan 8.270 nan 0.000 0.500 321 I N -0.248 120.380 120.570 0.098 0.000 2.689 321 I HA 0.159 4.329 4.170 -0.000 0.000 0.299 321 I C 0.867 177.078 176.117 0.157 0.000 1.059 321 I CA -0.632 60.725 61.300 0.096 0.000 1.055 321 I CB 1.521 39.569 38.000 0.079 0.000 1.243 321 I HN 0.226 nan 8.210 nan 0.000 0.425 322 I N 3.692 124.333 120.570 0.119 0.000 2.381 322 I HA -0.291 3.879 4.170 -0.000 0.000 0.255 322 I C 1.887 178.149 176.117 0.243 0.000 1.140 322 I CA 2.255 63.654 61.300 0.165 0.000 1.404 322 I CB 0.045 38.097 38.000 0.087 0.000 1.075 322 I HN 0.737 nan 8.210 nan 0.000 0.433 323 A N -1.694 121.212 122.820 0.144 0.000 2.229 323 A HA 0.144 4.464 4.320 -0.000 0.000 0.211 323 A C 2.000 179.605 177.584 0.034 0.000 1.193 323 A CA 0.073 52.148 52.037 0.063 0.000 0.879 323 A CB -0.108 18.899 19.000 0.012 0.000 0.911 323 A HN 0.219 nan 8.150 nan 0.000 0.492 324 K N -0.567 119.893 120.400 0.100 0.000 2.186 324 K HA 0.018 4.338 4.320 -0.000 0.000 0.202 324 K C 1.620 178.278 176.600 0.097 0.000 1.052 324 K CA 1.457 57.801 56.287 0.095 0.000 0.965 324 K CB -0.488 32.073 32.500 0.102 0.000 0.746 324 K HN 0.736 nan 8.250 nan 0.000 0.457 325 Y N -1.039 119.274 120.300 0.022 0.000 2.200 325 Y HA 0.061 4.611 4.550 -0.000 0.000 0.290 325 Y C 1.900 177.810 175.900 0.016 0.000 1.137 325 Y CA 0.944 59.053 58.100 0.015 0.000 1.163 325 Y CB -0.822 37.644 38.460 0.009 0.000 0.988 325 Y HN -0.069 nan 8.280 nan 0.000 0.518 326 A N 1.128 123.369 122.820 -0.966 0.000 1.897 326 A HA -0.028 4.292 4.320 -0.000 0.000 0.215 326 A C 2.231 179.640 177.584 -0.291 0.000 1.181 326 A CA 1.711 53.297 52.037 -0.753 0.000 0.620 326 A CB -0.771 17.731 19.000 -0.830 0.000 0.821 326 A HN 0.586 nan 8.150 nan 0.000 0.443 327 M N -1.524 117.964 119.600 -0.186 0.000 2.319 327 M HA 0.094 4.574 4.480 -0.000 0.000 0.265 327 M C 1.644 177.930 176.300 -0.023 0.000 1.068 327 M CA 1.069 56.335 55.300 -0.056 0.000 1.118 327 M CB -0.047 32.569 32.600 0.026 0.000 1.395 327 M HN 0.637 nan 8.290 nan 0.000 0.435 328 G N -0.547 108.239 108.800 -0.023 0.000 2.205 328 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.261 328 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.261 328 G C 0.162 175.070 174.900 0.013 0.000 0.980 328 G CA 0.023 45.119 45.100 -0.006 0.000 0.632 328 G HN 0.554 nan 8.290 nan 0.000 0.533 329 H N 1.545 120.596 119.070 -0.032 0.000 3.094 329 H HA 0.358 4.914 4.556 -0.000 0.000 0.320 329 H C 1.136 176.455 175.328 -0.015 0.000 1.000 329 H CA 1.514 57.548 56.048 -0.022 0.000 1.413 329 H CB 0.591 30.340 29.762 -0.021 0.000 1.405 329 H HN 0.445 nan 8.280 nan 0.000 0.586 330 G N 1.825 110.679 108.800 0.090 0.000 2.377 330 G HA2 0.382 4.342 3.960 -0.000 0.000 0.299 330 G HA3 0.382 4.342 3.960 -0.000 0.000 0.299 330 G C 0.436 175.397 174.900 0.102 0.000 1.150 330 G CA -0.177 44.957 45.100 0.058 0.000 0.847 330 G HN 0.667 nan 8.290 nan 0.000 0.501 331 G N 1.194 110.020 108.800 0.044 0.000 4.464 331 G HA2 0.363 4.323 3.960 -0.000 0.000 0.297 331 G HA3 0.363 4.323 3.960 -0.000 0.000 0.297 331 G C 0.077 174.985 174.900 0.013 0.000 1.342 331 G CA -0.471 44.655 45.100 0.043 0.000 1.335 331 G HN 0.581 nan 8.290 nan 0.000 0.609 332 L N 1.138 122.365 121.223 0.006 0.000 2.704 332 L HA 0.278 4.618 4.340 -0.000 0.000 0.279 332 L C 0.766 177.657 176.870 0.035 0.000 1.147 332 L CA -0.103 54.734 54.840 -0.004 0.000 0.994 332 L CB -0.158 41.896 42.059 -0.008 0.000 1.332 332 L HN 0.271 nan 8.230 nan 0.000 0.471 333 R N 6.670 127.212 120.500 0.071 0.000 2.215 333 R HA 0.450 4.790 4.340 -0.000 0.000 0.336 333 R C -2.421 173.934 176.300 0.092 0.000 0.996 333 R CA -1.937 54.220 56.100 0.095 0.000 0.847 333 R CB 0.878 31.262 30.300 0.139 0.000 1.127 333 R HN 0.391 nan 8.270 nan 0.000 0.465 334 P HA -0.036 nan 4.420 nan 0.000 0.262 334 P C -1.333 175.992 177.300 0.043 0.000 1.199 334 P CA 0.551 63.679 63.100 0.046 0.000 0.763 334 P CB 0.586 32.305 31.700 0.032 0.000 0.790 335 E N 2.278 122.502 120.200 0.040 0.000 2.325 335 E HA 0.356 4.706 4.350 -0.000 0.000 0.248 335 E C -0.367 176.236 176.600 0.006 0.000 0.912 335 E CA -0.874 55.537 56.400 0.018 0.000 0.782 335 E CB 1.362 31.069 29.700 0.012 0.000 1.264 335 E HN 0.310 nan 8.360 nan 0.000 0.417 336 A N 3.085 125.904 122.820 -0.002 0.000 3.093 336 A HA 0.237 4.557 4.320 -0.000 0.000 0.287 336 A C 0.804 178.376 177.584 -0.019 0.000 1.952 336 A CA 0.298 52.330 52.037 -0.009 0.000 1.421 336 A CB -0.766 18.228 19.000 -0.010 0.000 0.943 336 A HN 0.625 nan 8.150 nan 0.000 0.599 337 A N 1.667 124.482 122.820 -0.008 0.000 2.507 337 A HA 0.528 4.848 4.320 -0.000 0.000 0.235 337 A C 1.547 179.125 177.584 -0.009 0.000 1.070 337 A CA 0.804 52.837 52.037 -0.007 0.000 0.768 337 A CB -0.432 18.576 19.000 0.013 0.000 1.011 337 A HN 2.704 nan 8.150 nan 0.000 0.502 338 G N -0.047 108.745 108.800 -0.013 0.000 2.539 338 G HA2 0.380 4.340 3.960 -0.000 0.000 0.256 338 G HA3 0.380 4.340 3.960 -0.000 0.000 0.256 338 G C 0.288 175.137 174.900 -0.085 0.000 1.233 338 G CA 0.845 45.927 45.100 -0.029 0.000 0.936 338 G HN 2.726 nan 8.290 nan 0.000 0.571 339 A N -3.011 119.736 122.820 -0.121 0.000 2.791 339 A HA 1.014 5.334 4.320 -0.000 0.000 0.309 339 A C -0.631 176.836 177.584 -0.194 0.000 1.200 339 A CA 0.710 52.639 52.037 -0.180 0.000 0.635 339 A CB 1.213 20.050 19.000 -0.273 0.000 1.393 339 A HN 2.494 nan 8.150 nan 0.000 0.557 340 V N 0.171 119.926 119.914 -0.265 0.000 2.770 340 V HA 0.576 4.696 4.120 -0.000 0.000 0.280 340 V C -1.916 173.957 176.094 -0.367 0.000 1.189 340 V CA -0.151 62.005 62.300 -0.239 0.000 0.932 340 V CB 1.000 32.753 31.823 -0.117 0.000 1.065 340 V HN 1.521 nan 8.190 nan 0.000 0.462 341 V N 6.091 125.763 119.914 -0.404 0.000 3.087 341 V HA 0.673 4.793 4.120 -0.000 0.000 0.306 341 V C -0.742 175.143 176.094 -0.349 0.000 1.187 341 V CA -0.849 61.165 62.300 -0.476 0.000 0.999 341 V CB 2.073 33.761 31.823 -0.224 0.000 1.049 341 V HN 0.767 nan 8.190 nan 0.000 0.431 342 F N 0.588 120.587 119.950 0.080 0.000 2.422 342 F HA 0.724 5.251 4.527 0.000 0.000 0.333 342 F C 0.934 176.768 175.800 0.058 0.000 1.095 342 F CA -0.819 57.214 58.000 0.054 0.000 1.038 342 F CB 1.193 40.188 39.000 -0.009 0.000 1.156 342 F HN 0.305 nan 8.300 nan 0.000 0.483 343 K N 0.910 121.425 120.400 0.191 0.000 2.099 343 K HA 0.191 4.511 4.320 -0.000 0.000 0.203 343 K C -0.198 176.427 176.600 0.042 0.000 1.047 343 K CA 0.688 57.025 56.287 0.082 0.000 0.963 343 K CB 0.198 32.695 32.500 -0.006 0.000 0.759 343 K HN 0.430 nan 8.250 nan 0.000 0.451 344 V N 2.149 122.070 119.914 0.011 0.000 2.487 344 V HA 0.199 4.319 4.120 -0.000 0.000 0.298 344 V C -0.346 175.700 176.094 -0.080 0.000 1.028 344 V CA -1.029 61.218 62.300 -0.088 0.000 0.860 344 V CB 1.676 33.352 31.823 -0.244 0.000 0.991 344 V HN 0.130 nan 8.190 nan 0.000 0.427 345 E N 0.000 120.111 120.200 -0.149 0.000 2.725 345 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 345 E CA 0.000 56.186 56.400 -0.357 0.000 0.976 345 E CB 0.000 29.441 29.700 -0.432 0.000 0.812 345 E HN 0.000 nan 8.360 nan 0.000 0.440