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_F 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 0.000 176.899 176.870 0.048 0.000 1.165 100 L CA 0.000 54.876 54.840 0.060 0.000 0.813 100 L CB 0.000 42.087 42.059 0.047 0.000 0.961 101 T N 1.631 116.207 114.554 0.038 0.000 2.837 101 T HA 0.851 5.201 4.350 -0.000 0.000 0.285 101 T C -0.108 174.610 174.700 0.030 0.000 0.984 101 T CA 0.192 62.308 62.100 0.027 0.000 1.049 101 T CB 1.608 70.487 68.868 0.018 0.000 0.947 101 T HN 0.565 nan 8.240 nan 0.000 0.472 102 A N 2.518 125.354 122.820 0.027 0.000 2.985 102 A HA 0.793 5.113 4.320 -0.000 0.000 0.248 102 A C -1.312 176.284 177.584 0.019 0.000 1.195 102 A CA -0.849 51.206 52.037 0.030 0.000 0.798 102 A CB 0.606 19.631 19.000 0.041 0.000 1.376 102 A HN 0.665 nan 8.150 nan 0.000 0.574 103 D N 0.580 120.994 120.400 0.023 0.000 2.175 103 D HA 0.450 5.090 4.640 -0.000 0.000 0.248 103 D C -0.781 175.531 176.300 0.021 0.000 1.047 103 D CA -0.123 53.886 54.000 0.014 0.000 0.883 103 D CB 1.635 42.441 40.800 0.011 0.000 1.180 103 D HN 0.103 nan 8.370 nan 0.000 0.438 104 V N 3.256 123.176 119.914 0.009 0.000 2.322 104 V HA 0.163 4.283 4.120 -0.000 0.000 0.258 104 V C 1.000 177.120 176.094 0.044 0.000 1.074 104 V CA 0.128 62.442 62.300 0.023 0.000 0.909 104 V CB -0.008 31.799 31.823 -0.026 0.000 1.090 104 V HN 0.506 nan 8.190 nan 0.000 0.486 105 L N 3.624 124.889 121.223 0.071 0.000 2.885 105 L HA 0.255 4.595 4.340 -0.000 0.000 0.263 105 L C 1.655 178.581 176.870 0.092 0.000 1.033 105 L CA 0.073 54.950 54.840 0.061 0.000 1.051 105 L CB 0.274 42.350 42.059 0.028 0.000 1.860 105 L HN 0.386 nan 8.230 nan 0.000 0.544 106 I N -0.413 120.225 120.570 0.113 0.000 2.928 106 I HA -0.193 3.977 4.170 -0.000 0.000 0.266 106 I C 2.261 178.458 176.117 0.133 0.000 1.234 106 I CA 1.493 62.865 61.300 0.120 0.000 1.483 106 I CB -0.931 37.137 38.000 0.113 0.000 1.097 106 I HN 0.289 nan 8.210 nan 0.000 0.455 107 Y N 2.430 122.754 120.300 0.041 0.000 2.220 107 Y HA -0.194 4.356 4.550 -0.000 0.000 0.291 107 Y C 2.314 178.234 175.900 0.034 0.000 1.129 107 Y CA 1.627 59.749 58.100 0.036 0.000 1.161 107 Y CB 0.134 38.608 38.460 0.023 0.000 0.997 107 Y HN 0.156 nan 8.280 nan 0.000 0.522 108 D N 0.304 120.837 120.400 0.221 0.000 2.084 108 D HA -0.228 4.412 4.640 -0.000 0.000 0.194 108 D C 2.181 178.514 176.300 0.055 0.000 0.990 108 D CA 1.801 55.884 54.000 0.139 0.000 0.826 108 D CB -0.480 40.382 40.800 0.102 0.000 0.971 108 D HN 0.471 nan 8.370 nan 0.000 0.453 109 I N 0.914 121.516 120.570 0.052 0.000 2.394 109 I HA -0.141 4.029 4.170 -0.000 0.000 0.251 109 I C 1.099 177.247 176.117 0.053 0.000 1.136 109 I CA 0.535 61.865 61.300 0.049 0.000 1.425 109 I CB 0.256 38.299 38.000 0.071 0.000 1.079 109 I HN -0.075 nan 8.210 nan 0.000 0.425 110 E N 1.506 121.718 120.200 0.019 0.000 2.366 110 E HA -0.058 4.292 4.350 -0.000 0.000 0.266 110 E C -0.363 176.186 176.600 -0.085 0.000 1.051 110 E CA -0.593 55.794 56.400 -0.022 0.000 0.884 110 E CB 0.541 30.210 29.700 -0.053 0.000 1.006 110 E HN 0.112 nan 8.360 nan 0.000 0.417 111 D N 1.435 121.801 120.400 -0.055 0.000 2.414 111 D HA 0.272 4.912 4.640 -0.000 0.000 0.242 111 D C -1.274 174.964 176.300 -0.104 0.000 1.129 111 D CA 0.222 54.188 54.000 -0.057 0.000 0.885 111 D CB 1.162 41.950 40.800 -0.021 0.000 1.198 111 D HN 0.496 nan 8.370 nan 0.000 0.437 112 A N 3.635 126.402 122.820 -0.089 0.000 2.435 112 A HA 0.750 5.070 4.320 -0.000 0.000 0.304 112 A C -0.665 176.909 177.584 -0.017 0.000 1.064 112 A CA -0.614 51.372 52.037 -0.084 0.000 0.727 112 A CB 1.870 20.796 19.000 -0.123 0.000 1.284 112 A HN 0.544 nan 8.150 nan 0.000 0.415 113 M N 0.461 120.069 119.600 0.015 0.000 3.213 113 M HA 0.456 4.936 4.480 -0.000 0.000 0.278 113 M C -1.821 174.481 176.300 0.004 0.000 1.332 113 M CA -0.493 54.801 55.300 -0.011 0.000 0.810 113 M CB 2.189 34.763 32.600 -0.043 0.000 1.676 113 M HN 0.850 nan 8.290 nan 0.000 0.463 114 N N 0.789 119.445 118.700 -0.073 0.000 2.839 114 N HA 0.246 4.986 4.740 -0.000 0.000 0.230 114 N C -1.680 173.799 175.510 -0.053 0.000 1.388 114 N CA -0.148 52.897 53.050 -0.009 0.000 0.747 114 N CB 0.577 39.078 38.487 0.024 0.000 1.411 114 N HN 0.478 nan 8.380 nan 0.000 0.556 115 H N 1.129 120.269 119.070 0.117 0.000 2.547 115 H HA 0.213 4.769 4.556 -0.000 0.000 0.362 115 H C -1.015 174.412 175.328 0.165 0.000 1.181 115 H CA 0.216 56.337 56.048 0.122 0.000 1.376 115 H CB 1.380 31.201 29.762 0.098 0.000 1.488 115 H HN 0.432 nan 8.280 nan 0.000 0.583 116 Y N 1.477 121.868 120.300 0.151 0.000 2.329 116 Y HA 0.196 4.746 4.550 -0.000 0.000 0.328 116 Y C -0.792 175.147 175.900 0.064 0.000 0.992 116 Y CA -0.326 57.820 58.100 0.078 0.000 1.151 116 Y CB 0.927 39.415 38.460 0.046 0.000 1.150 116 Y HN 0.652 nan 8.280 nan 0.000 0.450 117 D N 2.117 122.305 120.400 -0.353 0.000 3.402 117 D HA 0.063 4.703 4.640 -0.000 0.000 0.287 117 D C 0.405 176.442 176.300 -0.437 0.000 1.365 117 D CA -0.418 53.426 54.000 -0.259 0.000 1.012 117 D CB 1.405 42.160 40.800 -0.075 0.000 1.325 117 D HN 0.399 nan 8.370 nan 0.000 0.627 118 V N 0.914 120.693 119.914 -0.225 0.000 2.548 118 V HA -0.060 4.060 4.120 -0.000 0.000 0.249 118 V C 1.114 177.064 176.094 -0.239 0.000 1.055 118 V CA 1.519 63.699 62.300 -0.200 0.000 1.065 118 V CB -0.255 31.514 31.823 -0.089 0.000 0.681 118 V HN 0.382 nan 8.190 nan 0.000 0.462 119 R N 1.349 121.689 120.500 -0.266 0.000 2.527 119 R HA 0.383 4.723 4.340 -0.000 0.000 0.243 119 R C -0.142 175.970 176.300 -0.313 0.000 1.206 119 R CA 0.338 56.235 56.100 -0.337 0.000 1.134 119 R CB 0.242 30.181 30.300 -0.601 0.000 1.347 119 R HN 0.350 nan 8.270 nan 0.000 0.580 120 S N -0.595 114.929 115.700 -0.294 0.000 2.475 120 S HA 0.550 5.020 4.470 -0.000 0.000 0.298 120 S C -0.518 173.995 174.600 -0.145 0.000 1.119 120 S CA -0.869 57.209 58.200 -0.204 0.000 1.085 120 S CB 1.857 64.935 63.200 -0.203 0.000 1.028 120 S HN 0.564 nan 8.310 nan 0.000 0.489 121 E N 1.304 121.520 120.200 0.028 0.000 2.367 121 E HA 0.495 4.845 4.350 -0.000 0.000 0.273 121 E C -1.531 175.377 176.600 0.512 0.000 0.903 121 E CA -0.689 55.893 56.400 0.303 0.000 0.764 121 E CB 2.572 32.440 29.700 0.279 0.000 1.252 121 E HN 0.918 nan 8.360 nan 0.000 0.446 122 Y N -2.249 118.211 120.300 0.267 0.000 2.558 122 Y HA 0.582 5.132 4.550 -0.000 0.000 0.333 122 Y C -0.748 175.267 175.900 0.192 0.000 1.125 122 Y CA -1.193 57.005 58.100 0.165 0.000 1.039 122 Y CB 1.665 40.151 38.460 0.044 0.000 1.331 122 Y HN 0.332 nan 8.280 nan 0.000 0.456 123 T N 0.100 114.731 114.554 0.129 0.000 2.841 123 T HA 0.655 5.005 4.350 -0.000 0.000 0.285 123 T C -0.709 173.985 174.700 -0.011 0.000 0.991 123 T CA -0.476 61.643 62.100 0.032 0.000 0.966 123 T CB 1.295 70.219 68.868 0.092 0.000 0.962 123 T HN 1.041 nan 8.240 nan 0.000 0.438 124 S N 3.120 118.789 115.700 -0.053 0.000 2.537 124 S HA 0.408 4.878 4.470 -0.000 0.000 0.301 124 S C 0.162 174.746 174.600 -0.027 0.000 1.092 124 S CA -1.118 57.062 58.200 -0.032 0.000 1.048 124 S CB 1.211 64.390 63.200 -0.035 0.000 1.053 124 S HN 0.967 nan 8.310 nan 0.000 0.501 125 Q N 2.874 122.667 119.800 -0.012 0.000 2.903 125 Q HA 0.261 4.601 4.340 -0.000 0.000 0.243 125 Q C 0.249 176.243 176.000 -0.010 0.000 1.366 125 Q CA -0.175 55.624 55.803 -0.006 0.000 0.898 125 Q CB -0.440 28.301 28.738 0.005 0.000 1.718 125 Q HN 0.658 nan 8.270 nan 0.000 0.557 126 L N 0.908 122.118 121.223 -0.022 0.000 2.483 126 L HA 0.181 4.521 4.340 -0.000 0.000 0.159 126 L C 1.118 177.977 176.870 -0.019 0.000 1.273 126 L CA 0.583 55.407 54.840 -0.027 0.000 2.526 126 L CB -0.381 41.653 42.059 -0.043 0.000 2.598 126 L HN 0.767 nan 8.230 nan 0.000 0.766 127 G N -0.213 108.574 108.800 -0.023 0.000 2.527 127 G HA2 0.346 4.306 3.960 -0.000 0.000 0.248 127 G HA3 0.346 4.306 3.960 -0.000 0.000 0.248 127 G C -0.999 173.894 174.900 -0.011 0.000 1.231 127 G CA -0.155 44.935 45.100 -0.016 0.000 0.838 127 G HN 0.651 nan 8.290 nan 0.000 0.570 128 E N 0.387 120.583 120.200 -0.006 0.000 2.712 128 E HA 0.197 4.547 4.350 -0.000 0.000 0.372 128 E C 0.589 177.188 176.600 -0.002 0.000 1.058 128 E CA -0.271 56.126 56.400 -0.004 0.000 0.747 128 E CB 0.476 30.175 29.700 -0.001 0.000 1.596 128 E HN 0.427 nan 8.360 nan 0.000 0.380 129 S N 3.079 118.777 115.700 -0.004 0.000 2.351 129 S HA -0.184 4.286 4.470 -0.000 0.000 0.220 129 S C 1.054 175.653 174.600 -0.000 0.000 1.035 129 S CA 0.912 59.111 58.200 -0.002 0.000 1.031 129 S CB -0.803 62.395 63.200 -0.004 0.000 0.928 129 S HN 0.647 nan 8.310 nan 0.000 0.433 130 L N 0.687 121.910 121.223 -0.001 0.000 3.291 130 L HA -0.134 4.206 4.340 -0.000 0.000 0.659 130 L C 0.320 177.191 176.870 0.001 0.000 1.042 130 L CA -0.075 54.765 54.840 0.000 0.000 1.256 130 L CB -2.177 39.883 42.059 0.002 0.000 1.596 130 L HN 0.571 nan 8.230 nan 0.000 0.819 131 A N 4.837 127.657 122.820 0.000 0.000 2.513 131 A HA 0.277 4.597 4.320 -0.000 0.000 0.274 131 A C 1.391 178.975 177.584 0.001 0.000 1.115 131 A CA 0.218 52.255 52.037 0.000 0.000 0.792 131 A CB -0.023 18.977 19.000 -0.000 0.000 1.053 131 A HN 0.692 nan 8.150 nan 0.000 0.515 132 M N 2.854 122.455 119.600 0.002 0.000 2.776 132 M HA 0.098 4.578 4.480 -0.000 0.000 0.233 132 M C 1.566 177.867 176.300 0.002 0.000 1.078 132 M CA 0.703 56.004 55.300 0.002 0.000 1.058 132 M CB -1.274 31.328 32.600 0.003 0.000 1.611 132 M HN 1.047 nan 8.290 nan 0.000 0.541 133 A N 0.912 123.733 122.820 0.001 0.000 5.395 133 A HA -0.107 4.213 4.320 -0.000 0.000 0.332 133 A C 0.437 178.022 177.584 0.001 0.000 1.754 133 A CA 1.558 53.596 52.037 0.001 0.000 0.716 133 A CB -1.554 17.446 19.000 0.001 0.000 1.411 133 A HN 1.022 nan 8.150 nan 0.000 0.398 134 A N -2.401 120.420 122.820 0.001 0.000 2.540 134 A HA 0.678 4.997 4.320 -0.000 0.000 0.291 134 A C -0.745 176.840 177.584 0.001 0.000 1.083 134 A CA 0.676 52.714 52.037 0.001 0.000 0.650 134 A CB 0.984 19.985 19.000 0.001 0.000 1.292 134 A HN 1.523 nan 8.150 nan 0.000 0.435 135 D N -2.809 117.592 120.400 0.001 0.000 3.145 135 D HA 0.659 5.299 4.640 -0.000 0.000 0.345 135 D C 0.669 176.970 176.300 0.001 0.000 1.391 135 D CA 1.176 55.177 54.000 0.001 0.000 0.930 135 D CB 1.245 42.045 40.800 0.002 0.000 1.451 135 D HN 1.884 nan 8.370 nan 0.000 0.555 136 G N 0.064 108.865 108.800 0.001 0.000 4.013 136 G HA2 0.332 4.292 3.960 -0.000 0.000 0.255 136 G HA3 0.332 4.292 3.960 -0.000 0.000 0.255 136 G C -0.580 174.321 174.900 0.001 0.000 1.765 136 G CA 0.564 45.665 45.100 0.001 0.000 1.396 136 G HN 1.317 nan 8.290 nan 0.000 0.605 137 A N -0.832 121.989 122.820 0.001 0.000 2.442 137 A HA 0.886 5.206 4.320 -0.000 0.000 0.284 137 A C -0.599 176.986 177.584 0.001 0.000 1.058 137 A CA 0.538 52.575 52.037 0.001 0.000 0.738 137 A CB 1.764 20.765 19.000 0.001 0.000 1.242 137 A HN 1.977 nan 8.150 nan 0.000 0.421 138 V N 3.406 123.320 119.914 0.001 0.000 3.139 138 V HA 0.653 4.773 4.120 -0.000 0.000 0.310 138 V C -0.026 176.069 176.094 0.001 0.000 1.260 138 V CA -0.953 61.348 62.300 0.001 0.000 1.064 138 V CB 1.964 33.788 31.823 0.001 0.000 1.160 138 V HN 0.929 nan 8.190 nan 0.000 0.470 139 L N 1.418 122.642 121.223 0.001 0.000 2.476 139 L HA 0.620 4.960 4.340 -0.000 0.000 0.255 139 L C 0.218 177.089 176.870 0.001 0.000 1.218 139 L CA 0.519 55.359 54.840 0.001 0.000 0.819 139 L CB 1.201 43.260 42.059 0.001 0.000 1.119 139 L HN 0.856 nan 8.230 nan 0.000 0.485 140 A N 0.972 123.793 122.820 0.001 0.000 2.469 140 A HA 0.515 4.835 4.320 -0.000 0.000 0.299 140 A C -1.000 176.584 177.584 0.000 0.000 1.098 140 A CA -0.601 51.436 52.037 0.000 0.000 0.737 140 A CB 1.489 20.489 19.000 0.000 0.000 1.312 140 A HN 0.602 nan 8.150 nan 0.000 0.414 141 E N 0.466 120.667 120.200 0.000 0.000 2.413 141 E HA 0.159 4.509 4.350 -0.000 0.000 0.263 141 E C 0.334 176.934 176.600 -0.000 0.000 1.015 141 E CA 0.023 56.423 56.400 0.000 0.000 0.916 141 E CB 0.092 29.792 29.700 -0.000 0.000 0.947 141 E HN 0.610 nan 8.360 nan 0.000 0.440 142 I N 1.808 122.378 120.570 0.000 0.000 2.737 142 I HA 0.142 4.312 4.170 -0.000 0.000 0.293 142 I C 0.826 176.943 176.117 -0.001 0.000 1.056 142 I CA 0.293 61.593 61.300 0.000 0.000 2.394 142 I CB -0.411 37.590 38.000 0.000 0.000 1.586 142 I HN 0.462 nan 8.210 nan 0.000 1.074 143 A N 3.242 126.062 122.820 -0.001 0.000 2.255 143 A HA 0.246 4.566 4.320 -0.000 0.000 0.206 143 A C 1.854 179.437 177.584 -0.002 0.000 1.193 143 A CA 0.801 52.837 52.037 -0.002 0.000 0.794 143 A CB -0.710 18.289 19.000 -0.001 0.000 0.794 143 A HN 0.725 nan 8.150 nan 0.000 0.481 144 G N -0.918 107.881 108.800 -0.002 0.000 2.561 144 G HA2 0.398 4.358 3.960 -0.000 0.000 0.208 144 G HA3 0.398 4.358 3.960 -0.000 0.000 0.208 144 G C 0.042 174.940 174.900 -0.004 0.000 1.510 144 G CA 0.937 46.036 45.100 -0.003 0.000 0.941 144 G HN 0.981 nan 8.290 nan 0.000 0.478 145 L N -2.243 118.978 121.223 -0.003 0.000 3.951 145 L HA 0.166 4.506 4.340 -0.000 0.000 0.210 145 L C -0.411 176.458 176.870 -0.003 0.000 1.027 145 L CA -0.973 53.864 54.840 -0.004 0.000 1.028 145 L CB -0.299 41.757 42.059 -0.006 0.000 1.411 145 L HN 0.863 nan 8.230 nan 0.000 0.377 146 C N 1.823 121.121 119.300 -0.002 0.000 2.651 146 C HA 0.558 5.018 4.460 -0.000 0.000 0.410 146 C C 0.918 175.906 174.990 -0.004 0.000 1.372 146 C CA -0.448 58.569 59.018 -0.001 0.000 1.707 146 C CB -0.818 26.923 27.740 0.001 0.000 2.501 146 C HN 0.739 nan 8.230 nan 0.000 0.598 147 N N 1.193 119.890 118.700 -0.006 0.000 2.019 147 N HA 0.357 5.097 4.740 -0.000 0.000 0.197 147 N C 0.271 175.774 175.510 -0.011 0.000 1.232 147 N CA 0.041 53.084 53.050 -0.011 0.000 1.059 147 N CB -0.596 37.883 38.487 -0.013 0.000 1.352 147 N HN 0.897 nan 8.380 nan 0.000 0.428 148 V N 1.648 121.554 119.914 -0.013 0.000 3.706 148 V HA -0.236 3.884 4.120 -0.000 0.000 0.528 148 V C -0.193 175.886 176.094 -0.026 0.000 0.682 148 V CA 0.685 62.976 62.300 -0.015 0.000 2.086 148 V CB -0.182 31.639 31.823 -0.003 0.000 2.492 148 V HN 0.689 nan 8.190 nan 0.000 0.516 149 E N 5.958 126.132 120.200 -0.044 0.000 2.242 149 E HA 0.788 5.138 4.350 -0.000 0.000 0.275 149 E C -0.676 175.870 176.600 -0.089 0.000 1.002 149 E CA -0.339 56.016 56.400 -0.074 0.000 0.841 149 E CB 1.920 31.560 29.700 -0.101 0.000 1.109 149 E HN 0.700 nan 8.360 nan 0.000 0.394 150 S N 2.581 118.214 115.700 -0.111 0.000 2.594 150 S HA 0.419 4.889 4.470 -0.000 0.000 0.296 150 S C -0.746 173.725 174.600 -0.215 0.000 1.124 150 S CA -1.073 57.045 58.200 -0.137 0.000 1.011 150 S CB 1.326 64.467 63.200 -0.099 0.000 1.016 150 S HN 0.405 nan 8.310 nan 0.000 0.485 151 K N 1.232 121.414 120.400 -0.364 0.000 2.331 151 K HA 0.535 4.855 4.320 -0.000 0.000 0.238 151 K C -1.557 175.138 176.600 0.157 0.000 1.058 151 K CA -0.784 55.369 56.287 -0.224 0.000 0.871 151 K CB 1.844 34.102 32.500 -0.405 0.000 1.292 151 K HN 0.683 nan 8.250 nan 0.000 0.470 152 Y N 0.590 120.979 120.300 0.149 0.000 2.406 152 Y HA 0.414 4.964 4.550 -0.000 0.000 0.340 152 Y C -1.221 174.769 175.900 0.150 0.000 0.975 152 Y CA -0.620 57.569 58.100 0.147 0.000 1.056 152 Y CB 1.486 39.964 38.460 0.029 0.000 1.210 152 Y HN 0.470 nan 8.280 nan 0.000 0.448 153 N N 5.091 123.610 118.700 -0.301 0.000 2.425 153 N HA 0.147 4.887 4.740 -0.000 0.000 0.289 153 N C -1.993 173.256 175.510 -0.436 0.000 1.074 153 N CA -0.628 52.267 53.050 -0.259 0.000 0.905 153 N CB 2.379 40.760 38.487 -0.177 0.000 1.586 153 N HN 0.773 nan 8.380 nan 0.000 0.490 154 E N 2.555 122.591 120.200 -0.274 0.000 2.267 154 E HA 0.332 4.682 4.350 -0.000 0.000 0.248 154 E C -1.679 174.864 176.600 -0.094 0.000 0.899 154 E CA -0.411 55.863 56.400 -0.209 0.000 0.764 154 E CB 0.837 30.452 29.700 -0.142 0.000 1.227 154 E HN 0.571 nan 8.360 nan 0.000 0.421 155 N N 3.357 121.994 118.700 -0.106 0.000 2.598 155 N HA 0.242 4.982 4.740 -0.000 0.000 0.263 155 N C -1.324 174.139 175.510 -0.078 0.000 1.254 155 N CA -0.657 52.350 53.050 -0.071 0.000 0.863 155 N CB 1.095 39.548 38.487 -0.056 0.000 1.586 155 N HN 0.275 nan 8.380 nan 0.000 0.491 156 I N 2.545 123.078 120.570 -0.061 0.000 2.578 156 I HA 0.034 4.204 4.170 -0.000 0.000 0.286 156 I C 0.175 176.258 176.117 -0.056 0.000 1.126 156 I CA 0.320 61.583 61.300 -0.062 0.000 1.380 156 I CB -0.764 37.203 38.000 -0.055 0.000 1.408 156 I HN 0.679 nan 8.210 nan 0.000 0.532 157 E N 4.577 124.740 120.200 -0.062 0.000 2.612 157 E HA -0.165 4.185 4.350 -0.000 0.000 0.331 157 E C 0.988 177.568 176.600 -0.033 0.000 0.695 157 E CA 0.339 56.709 56.400 -0.050 0.000 1.220 157 E CB -0.125 29.550 29.700 -0.041 0.000 0.606 157 E HN 0.825 nan 8.360 nan 0.000 0.452 158 G N 4.137 112.919 108.800 -0.030 0.000 2.349 158 G HA2 0.005 3.965 3.960 -0.000 0.000 0.279 158 G HA3 0.005 3.965 3.960 -0.000 0.000 0.279 158 G C -0.126 174.773 174.900 -0.002 0.000 0.739 158 G CA -0.246 44.846 45.100 -0.013 0.000 1.132 158 G HN 0.255 nan 8.290 nan 0.000 0.306 159 L N 1.710 122.930 121.223 -0.005 0.000 2.399 159 L HA 0.723 5.063 4.340 -0.000 0.000 0.266 159 L C 0.956 177.833 176.870 0.011 0.000 1.114 159 L CA 0.460 55.303 54.840 0.005 0.000 0.804 159 L CB 1.733 43.791 42.059 -0.000 0.000 1.146 159 L HN 0.558 nan 8.230 nan 0.000 0.451 160 G N -0.397 108.415 108.800 0.021 0.000 3.876 160 G HA2 0.124 4.084 3.960 -0.000 0.000 0.249 160 G HA3 0.124 4.084 3.960 -0.000 0.000 0.249 160 G C -0.352 174.566 174.900 0.031 0.000 3.894 160 G CA -0.507 44.607 45.100 0.023 0.000 0.527 160 G HN 0.568 nan 8.290 nan 0.000 0.244 161 T N 0.532 115.107 114.554 0.035 0.000 2.934 161 T HA 0.464 4.814 4.350 -0.000 0.000 0.321 161 T C 0.781 175.506 174.700 0.042 0.000 1.080 161 T CA 1.213 63.339 62.100 0.045 0.000 1.132 161 T CB 0.499 69.396 68.868 0.048 0.000 1.039 161 T HN 1.501 nan 8.240 nan 0.000 0.543 162 A N 3.348 126.196 122.820 0.046 0.000 2.365 162 A HA 0.660 4.980 4.320 -0.000 0.000 0.318 162 A C -0.002 177.620 177.584 0.063 0.000 1.091 162 A CA -0.651 51.414 52.037 0.047 0.000 0.763 162 A CB 1.975 20.995 19.000 0.034 0.000 1.248 162 A HN 0.821 nan 8.150 nan 0.000 0.442 163 T N 1.568 116.176 114.554 0.091 0.000 2.840 163 T HA 0.580 4.930 4.350 -0.000 0.000 0.287 163 T C -1.374 173.436 174.700 0.184 0.000 0.991 163 T CA -0.250 61.954 62.100 0.174 0.000 0.964 163 T CB 0.496 69.481 68.868 0.194 0.000 0.954 163 T HN 0.699 nan 8.240 nan 0.000 0.438 164 V N 6.636 126.555 119.914 0.008 0.000 2.588 164 V HA 0.532 4.652 4.120 -0.000 0.000 0.304 164 V C 0.342 176.055 176.094 -0.635 0.000 1.042 164 V CA -1.085 61.076 62.300 -0.231 0.000 0.877 164 V CB 1.772 33.525 31.823 -0.118 0.000 0.996 164 V HN 0.948 nan 8.190 nan 0.000 0.425 165 I N 2.161 122.213 120.570 -0.862 0.000 2.779 165 I HA 0.124 4.294 4.170 -0.000 0.000 0.285 165 I C 1.607 177.543 176.117 -0.300 0.000 1.134 165 I CA 0.325 61.179 61.300 -0.743 0.000 1.398 165 I CB 1.094 38.846 38.000 -0.413 0.000 1.404 165 I HN 0.934 nan 8.210 nan 0.000 0.587 166 E N 2.231 122.320 120.200 -0.185 0.000 2.118 166 E HA -0.252 4.098 4.350 -0.000 0.000 0.195 166 E C 1.687 178.238 176.600 -0.083 0.000 0.992 166 E CA 2.023 58.362 56.400 -0.102 0.000 0.804 166 E CB 0.069 29.732 29.700 -0.062 0.000 0.741 166 E HN 0.947 nan 8.360 nan 0.000 0.458 167 T N -2.065 112.442 114.554 -0.079 0.000 2.746 167 T HA -0.125 4.225 4.350 -0.000 0.000 0.267 167 T C 1.971 176.636 174.700 -0.058 0.000 1.039 167 T CA 1.739 63.805 62.100 -0.057 0.000 1.142 167 T CB -0.690 68.152 68.868 -0.044 0.000 0.866 167 T HN 0.013 nan 8.240 nan 0.000 0.444 168 T N 1.379 115.887 114.554 -0.076 0.000 2.904 168 T HA -0.025 4.325 4.350 -0.000 0.000 0.267 168 T C 2.031 176.692 174.700 -0.064 0.000 1.059 168 T CA 1.196 63.257 62.100 -0.067 0.000 1.137 168 T CB -0.344 68.478 68.868 -0.076 0.000 0.879 168 T HN 0.388 nan 8.240 nan 0.000 0.467 169 Q N 1.716 121.468 119.800 -0.079 0.000 2.119 169 Q HA -0.010 4.330 4.340 -0.000 0.000 0.201 169 Q C 1.760 177.731 176.000 -0.048 0.000 0.972 169 Q CA 1.718 57.482 55.803 -0.065 0.000 0.847 169 Q CB -0.377 28.315 28.738 -0.076 0.000 0.903 169 Q HN 0.639 nan 8.270 nan 0.000 0.433 170 N N -0.871 117.802 118.700 -0.046 0.000 2.251 170 N HA -0.037 4.703 4.740 -0.000 0.000 0.181 170 N C 1.407 176.900 175.510 -0.029 0.000 1.019 170 N CA 0.657 53.687 53.050 -0.034 0.000 0.862 170 N CB -0.037 38.431 38.487 -0.032 0.000 0.992 170 N HN 0.095 nan 8.380 nan 0.000 0.429 171 K N 0.840 121.222 120.400 -0.031 0.000 2.025 171 K HA 0.047 4.367 4.320 -0.000 0.000 0.207 171 K C -0.168 176.418 176.600 -0.024 0.000 1.049 171 K CA 0.840 57.112 56.287 -0.025 0.000 0.933 171 K CB 0.084 32.569 32.500 -0.025 0.000 0.714 171 K HN 0.101 nan 8.250 nan 0.000 0.438 172 A N -0.078 122.726 122.820 -0.027 0.000 2.285 172 A HA 0.575 4.895 4.320 -0.000 0.000 0.310 172 A C 0.243 177.811 177.584 -0.027 0.000 1.266 172 A CA -0.169 51.853 52.037 -0.025 0.000 0.832 172 A CB 1.471 20.456 19.000 -0.024 0.000 1.163 172 A HN 0.327 nan 8.150 nan 0.000 0.499 173 A N 2.474 125.280 122.820 -0.023 0.000 2.067 173 A HA 0.138 4.458 4.320 -0.000 0.000 0.217 173 A C 1.513 179.084 177.584 -0.022 0.000 1.156 173 A CA 0.886 52.909 52.037 -0.023 0.000 0.683 173 A CB -0.209 18.779 19.000 -0.020 0.000 0.808 173 A HN 0.674 nan 8.150 nan 0.000 0.455 174 L N -0.589 120.622 121.223 -0.020 0.000 2.156 174 L HA -0.072 4.268 4.340 -0.000 0.000 0.208 174 L C 2.559 179.418 176.870 -0.019 0.000 1.095 174 L CA 2.149 56.979 54.840 -0.018 0.000 0.770 174 L CB -2.002 40.048 42.059 -0.015 0.000 0.914 174 L HN 0.429 nan 8.230 nan 0.000 0.439 175 T N -0.813 113.728 114.554 -0.022 0.000 2.897 175 T HA -0.210 4.140 4.350 -0.000 0.000 0.271 175 T C 1.547 176.232 174.700 -0.025 0.000 1.084 175 T CA 1.647 63.733 62.100 -0.023 0.000 1.123 175 T CB 0.005 68.856 68.868 -0.028 0.000 0.865 175 T HN 0.319 nan 8.240 nan 0.000 0.496 176 D N 0.041 120.425 120.400 -0.027 0.000 2.110 176 D HA -0.032 4.608 4.640 -0.000 0.000 0.202 176 D C 2.277 178.564 176.300 -0.022 0.000 0.975 176 D CA 1.115 55.099 54.000 -0.027 0.000 0.839 176 D CB -0.106 40.674 40.800 -0.032 0.000 0.996 176 D HN 0.342 nan 8.370 nan 0.000 0.464 177 Q N -0.356 119.432 119.800 -0.020 0.000 2.167 177 Q HA -0.036 4.304 4.340 -0.000 0.000 0.202 177 Q C 2.254 178.245 176.000 -0.015 0.000 0.970 177 Q CA 0.769 56.562 55.803 -0.017 0.000 0.855 177 Q CB -0.085 28.643 28.738 -0.016 0.000 0.911 177 Q HN 0.195 nan 8.270 nan 0.000 0.438 178 V N 0.501 120.406 119.914 -0.015 0.000 2.358 178 V HA -0.243 3.877 4.120 -0.000 0.000 0.246 178 V C 2.142 178.230 176.094 -0.011 0.000 1.047 178 V CA 1.646 63.938 62.300 -0.012 0.000 1.035 178 V CB -1.069 30.747 31.823 -0.012 0.000 0.658 178 V HN 0.431 nan 8.190 nan 0.000 0.452 179 A N -0.043 122.770 122.820 -0.011 0.000 1.865 179 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 179 A C 2.135 179.715 177.584 -0.007 0.000 1.191 179 A CA 1.970 54.003 52.037 -0.008 0.000 0.623 179 A CB -0.697 18.298 19.000 -0.009 0.000 0.826 179 A HN 0.412 nan 8.150 nan 0.000 0.444 180 L N -0.128 121.089 121.223 -0.010 0.000 2.081 180 L HA -0.147 4.193 4.340 -0.000 0.000 0.212 180 L C 2.590 179.452 176.870 -0.013 0.000 1.080 180 L CA 1.985 56.820 54.840 -0.010 0.000 0.754 180 L CB -0.799 41.252 42.059 -0.012 0.000 0.893 180 L HN 0.438 nan 8.230 nan 0.000 0.433 181 G N -2.068 106.723 108.800 -0.014 0.000 2.813 181 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.209 181 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.209 181 G C 1.695 176.585 174.900 -0.018 0.000 1.150 181 G CA 0.374 45.463 45.100 -0.018 0.000 0.785 181 G HN 0.329 nan 8.290 nan 0.000 0.535 182 K N 0.711 121.103 120.400 -0.012 0.000 2.262 182 K HA 0.045 4.365 4.320 -0.000 0.000 0.200 182 K C 2.380 178.976 176.600 -0.007 0.000 1.058 182 K CA 0.809 57.091 56.287 -0.008 0.000 0.974 182 K CB 0.021 32.519 32.500 -0.003 0.000 0.910 182 K HN 0.398 nan 8.250 nan 0.000 0.484 183 E N 1.201 121.399 120.200 -0.003 0.000 2.208 183 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 183 E C 2.114 178.709 176.600 -0.008 0.000 0.988 183 E CA 0.806 57.207 56.400 0.001 0.000 0.828 183 E CB -0.523 29.183 29.700 0.009 0.000 0.763 183 E HN 0.361 nan 8.360 nan 0.000 0.478 184 I N 1.366 121.925 120.570 -0.018 0.000 2.099 184 I HA -0.290 3.880 4.170 -0.000 0.000 0.239 184 I C 2.093 178.177 176.117 -0.055 0.000 1.066 184 I CA 1.405 62.682 61.300 -0.037 0.000 1.324 184 I CB -0.036 37.937 38.000 -0.045 0.000 1.037 184 I HN 0.077 nan 8.210 nan 0.000 0.401 185 I N 1.761 122.300 120.570 -0.052 0.000 2.208 185 I HA -0.274 3.896 4.170 -0.000 0.000 0.245 185 I C 2.982 179.080 176.117 -0.031 0.000 1.097 185 I CA 1.647 62.913 61.300 -0.057 0.000 1.363 185 I CB -2.189 35.787 38.000 -0.040 0.000 1.051 185 I HN 0.358 nan 8.210 nan 0.000 0.413 186 A N 1.060 123.873 122.820 -0.011 0.000 1.873 186 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 186 A C 2.441 180.034 177.584 0.015 0.000 1.193 186 A CA 2.560 54.602 52.037 0.009 0.000 0.629 186 A CB -0.838 18.172 19.000 0.017 0.000 0.826 186 A HN 0.452 nan 8.150 nan 0.000 0.447 187 A N -1.382 121.441 122.820 0.005 0.000 2.178 187 A HA 0.381 4.701 4.320 -0.000 0.000 0.211 187 A C 1.894 179.477 177.584 -0.001 0.000 1.157 187 A CA 0.519 52.562 52.037 0.011 0.000 0.780 187 A CB -0.303 18.702 19.000 0.008 0.000 0.828 187 A HN 0.437 nan 8.150 nan 0.000 0.476 188 L N -0.047 121.151 121.223 -0.041 0.000 2.395 188 L HA -0.061 4.279 4.340 -0.000 0.000 0.218 188 L C 2.587 179.452 176.870 -0.009 0.000 1.130 188 L CA 1.588 56.373 54.840 -0.092 0.000 0.826 188 L CB -0.200 41.702 42.059 -0.262 0.000 0.941 188 L HN 0.643 nan 8.230 nan 0.000 0.451 189 T N -4.956 109.606 114.554 0.012 0.000 3.039 189 T HA -0.018 4.332 4.350 -0.000 0.000 0.250 189 T C 1.691 176.429 174.700 0.063 0.000 1.052 189 T CA -0.040 62.089 62.100 0.048 0.000 1.125 189 T CB 0.017 68.906 68.868 0.035 0.000 0.908 189 T HN 0.076 nan 8.240 nan 0.000 0.473 190 K N 1.244 121.677 120.400 0.056 0.000 2.555 190 K HA 0.316 4.636 4.320 -0.000 0.000 0.193 190 K C 2.116 178.751 176.600 0.059 0.000 1.032 190 K CA 0.535 56.864 56.287 0.069 0.000 1.004 190 K CB -0.127 32.420 32.500 0.077 0.000 0.804 190 K HN 0.492 nan 8.250 nan 0.000 0.496 191 A N 1.591 124.451 122.820 0.067 0.000 1.865 191 A HA -0.071 4.249 4.320 -0.000 0.000 0.216 191 A C 1.865 179.511 177.584 0.103 0.000 1.315 191 A CA 0.548 52.635 52.037 0.083 0.000 0.605 191 A CB -0.413 18.690 19.000 0.172 0.000 0.984 191 A HN 0.117 nan 8.150 nan 0.000 0.470 192 R N 0.291 120.891 120.500 0.166 0.000 2.189 192 R HA -0.180 4.160 4.340 -0.000 0.000 0.252 192 R C 1.128 177.510 176.300 0.136 0.000 1.134 192 R CA 1.421 57.614 56.100 0.154 0.000 0.954 192 R CB -0.840 29.554 30.300 0.158 0.000 0.890 192 R HN 0.458 nan 8.270 nan 0.000 0.443 193 A N -0.123 122.768 122.820 0.118 0.000 2.527 193 A HA 0.567 4.887 4.320 -0.000 0.000 0.313 193 A C 0.589 178.258 177.584 0.142 0.000 1.410 193 A CA 0.359 52.471 52.037 0.125 0.000 1.060 193 A CB 0.181 19.221 19.000 0.066 0.000 1.137 193 A HN 0.475 nan 8.150 nan 0.000 0.542 194 A N 1.735 124.727 122.820 0.287 0.000 3.874 194 A HA -0.109 4.211 4.320 -0.000 0.000 0.188 194 A C 0.915 178.206 177.584 -0.488 0.000 0.984 194 A CA 0.550 52.579 52.037 -0.014 0.000 1.974 194 A CB -1.848 17.116 19.000 -0.060 0.000 0.612 194 A HN 0.779 nan 8.150 nan 0.000 0.644 195 L N -0.399 120.825 121.223 0.001 0.000 2.425 195 L HA 0.135 4.475 4.340 -0.000 0.000 0.215 195 L C 2.296 179.401 176.870 0.390 0.000 1.065 195 L CA 1.525 56.396 54.840 0.053 0.000 0.842 195 L CB -0.025 42.063 42.059 0.049 0.000 1.033 195 L HN 0.461 nan 8.230 nan 0.000 0.474 196 T N -1.730 113.072 114.554 0.414 0.000 3.031 196 T HA 0.144 4.494 4.350 -0.000 0.000 0.236 196 T C 0.517 175.245 174.700 0.046 0.000 1.005 196 T CA 0.277 62.525 62.100 0.246 0.000 1.230 196 T CB 0.374 69.311 68.868 0.114 0.000 0.913 196 T HN -0.076 nan 8.240 nan 0.000 0.419 197 K N 1.133 121.547 120.400 0.023 0.000 2.636 197 K HA 0.413 4.733 4.320 -0.000 0.000 0.286 197 K C -0.905 175.681 176.600 -0.025 0.000 1.100 197 K CA -0.075 55.957 56.287 -0.426 0.000 0.991 197 K CB 1.863 33.973 32.500 -0.650 0.000 1.323 197 K HN 0.236 nan 8.250 nan 0.000 0.478 198 N N 0.204 119.057 118.700 0.256 0.000 2.560 198 N HA 0.226 4.966 4.740 -0.000 0.000 0.209 198 N C -1.570 173.985 175.510 0.075 0.000 1.759 198 N CA -0.308 52.729 53.050 -0.021 0.000 1.404 198 N CB 0.718 39.137 38.487 -0.113 0.000 1.675 198 N HN 0.205 nan 8.380 nan 0.000 0.836 199 Y N 1.678 122.115 120.300 0.228 0.000 2.555 199 Y HA 0.487 5.037 4.550 -0.000 0.000 0.326 199 Y C -0.595 175.327 175.900 0.037 0.000 0.984 199 Y CA -0.971 57.210 58.100 0.135 0.000 1.298 199 Y CB 0.812 39.322 38.460 0.083 0.000 1.094 199 Y HN 0.011 nan 8.280 nan 0.000 0.500 200 V N 5.668 125.663 119.914 0.135 0.000 2.811 200 V HA 0.038 4.158 4.120 -0.000 0.000 0.302 200 V C -1.248 174.850 176.094 0.007 0.000 1.063 200 V CA -1.040 61.225 62.300 -0.057 0.000 1.088 200 V CB 1.121 32.850 31.823 -0.156 0.000 0.982 200 V HN 0.489 nan 8.190 nan 0.000 0.485 201 P HA -0.160 nan 4.420 nan 0.000 0.218 201 P C 0.319 177.607 177.300 -0.020 0.000 1.154 201 P CA 1.673 64.752 63.100 -0.034 0.000 0.872 201 P CB 0.070 31.728 31.700 -0.069 0.000 0.790 202 A N -0.501 122.308 122.820 -0.019 0.000 2.363 202 A HA 0.535 4.855 4.320 -0.000 0.000 0.270 202 A C 0.330 177.941 177.584 0.045 0.000 1.121 202 A CA -0.134 51.909 52.037 0.009 0.000 0.800 202 A CB -0.086 18.923 19.000 0.014 0.000 1.052 202 A HN 0.197 nan 8.150 nan 0.000 0.493 203 A N 3.447 126.296 122.820 0.048 0.000 2.505 203 A HA 0.407 4.727 4.320 -0.000 0.000 0.271 203 A C -0.208 177.445 177.584 0.115 0.000 1.112 203 A CA 0.116 52.195 52.037 0.070 0.000 0.781 203 A CB -0.492 18.534 19.000 0.043 0.000 1.059 203 A HN 0.804 nan 8.150 nan 0.000 0.508 204 D N 0.525 121.033 120.400 0.179 0.000 2.384 204 D HA 0.381 5.021 4.640 -0.000 0.000 0.250 204 D C 0.480 176.910 176.300 0.218 0.000 1.029 204 D CA -0.523 53.610 54.000 0.223 0.000 0.990 204 D CB 0.667 41.678 40.800 0.353 0.000 1.175 204 D HN 0.576 nan 8.370 nan 0.000 0.532 205 R N 0.798 121.417 120.500 0.199 0.000 2.489 205 R HA 0.173 4.513 4.340 -0.000 0.000 0.287 205 R C -0.530 175.922 176.300 0.253 0.000 1.053 205 R CA -0.333 55.889 56.100 0.203 0.000 1.036 205 R CB 0.442 30.866 30.300 0.207 0.000 0.966 205 R HN 0.288 nan 8.270 nan 0.000 0.432 206 V N 6.956 127.007 119.914 0.229 0.000 2.485 206 V HA 0.103 4.223 4.120 -0.000 0.000 0.287 206 V C -0.689 175.508 176.094 0.172 0.000 1.022 206 V CA 0.530 62.963 62.300 0.222 0.000 1.067 206 V CB -0.069 31.863 31.823 0.182 0.000 0.967 206 V HN 0.622 nan 8.190 nan 0.000 0.479 207 F N 6.255 126.193 119.950 -0.020 0.000 2.575 207 F HA 0.541 5.068 4.527 -0.000 0.000 0.330 207 F C 0.146 175.929 175.800 -0.027 0.000 1.056 207 F CA -0.507 57.489 58.000 -0.007 0.000 0.964 207 F CB 1.668 40.644 39.000 -0.040 0.000 1.258 207 F HN 0.576 nan 8.300 nan 0.000 0.484 208 Y N 1.080 121.244 120.300 -0.227 0.000 2.788 208 Y HA 0.096 4.646 4.550 -0.000 0.000 0.224 208 Y C 1.369 177.366 175.900 0.161 0.000 0.961 208 Y CA 0.778 58.915 58.100 0.061 0.000 1.023 208 Y CB -0.610 37.822 38.460 -0.046 0.000 1.053 208 Y HN 0.661 nan 8.280 nan 0.000 0.465 209 C N 1.206 120.559 119.300 0.088 0.000 2.553 209 C HA 0.264 4.724 4.460 -0.000 0.000 0.345 209 C C -0.214 174.736 174.990 -0.067 0.000 1.369 209 C CA -1.361 57.382 59.018 -0.458 0.000 2.447 209 C CB -0.233 27.037 27.740 -0.782 0.000 2.358 209 C HN 0.633 nan 8.230 nan 0.000 0.676 210 D N 0.616 120.930 120.400 -0.143 0.000 2.382 210 D HA 0.274 4.914 4.640 -0.000 0.000 0.245 210 D C -2.720 173.556 176.300 -0.039 0.000 1.120 210 D CA -1.396 52.571 54.000 -0.055 0.000 0.890 210 D CB -0.398 40.375 40.800 -0.045 0.000 1.201 210 D HN 0.370 nan 8.370 nan 0.000 0.433 211 P HA -0.018 nan 4.420 nan 0.000 0.264 211 P C 0.034 177.292 177.300 -0.070 0.000 1.183 211 P CA 0.096 63.155 63.100 -0.069 0.000 0.763 211 P CB 0.588 32.241 31.700 -0.079 0.000 0.807 212 D N 0.701 121.045 120.400 -0.094 0.000 2.119 212 D HA -0.089 4.551 4.640 -0.000 0.000 0.231 212 D C 1.751 177.963 176.300 -0.147 0.000 0.999 212 D CA 1.324 55.252 54.000 -0.119 0.000 0.915 212 D CB -0.894 39.822 40.800 -0.139 0.000 1.017 212 D HN 0.268 nan 8.370 nan 0.000 0.437 213 S N -1.541 114.025 115.700 -0.224 0.000 2.470 213 S HA 0.093 4.563 4.470 -0.000 0.000 0.222 213 S C -0.513 174.057 174.600 -0.049 0.000 1.024 213 S CA -0.010 58.085 58.200 -0.175 0.000 0.931 213 S CB -0.052 63.021 63.200 -0.211 0.000 0.791 213 S HN 0.376 nan 8.310 nan 0.000 0.513 214 Y N -2.219 118.031 120.300 -0.084 0.000 2.687 214 Y HA 0.532 5.082 4.550 -0.000 0.000 0.338 214 Y C -0.423 175.411 175.900 -0.110 0.000 1.189 214 Y CA -1.442 56.593 58.100 -0.109 0.000 1.097 214 Y CB 0.221 38.619 38.460 -0.103 0.000 1.342 214 Y HN -0.280 nan 8.280 nan 0.000 0.461 215 S N 1.466 117.150 115.700 -0.026 0.000 2.885 215 S HA 0.392 4.862 4.470 -0.000 0.000 0.334 215 S C 0.180 174.800 174.600 0.032 0.000 1.224 215 S CA 0.584 58.700 58.200 -0.141 0.000 1.080 215 S CB -0.519 62.261 63.200 -0.699 0.000 0.801 215 S HN 0.912 nan 8.310 nan 0.000 0.510 216 A N 3.609 126.499 122.820 0.117 0.000 2.347 216 A HA 0.747 5.067 4.320 -0.000 0.000 0.301 216 A C -0.028 177.682 177.584 0.210 0.000 1.163 216 A CA -0.896 51.216 52.037 0.125 0.000 0.860 216 A CB 0.538 19.537 19.000 -0.002 0.000 1.367 216 A HN 0.778 nan 8.150 nan 0.000 0.461 217 I N 0.728 121.357 120.570 0.098 0.000 2.692 217 I HA 0.110 4.280 4.170 -0.000 0.000 0.284 217 I C 0.003 176.052 176.117 -0.114 0.000 1.159 217 I CA -0.429 60.864 61.300 -0.010 0.000 1.423 217 I CB 0.435 38.422 38.000 -0.021 0.000 1.380 217 I HN 0.575 nan 8.210 nan 0.000 0.580 218 L N 8.239 129.283 121.223 -0.300 0.000 2.410 218 L HA 0.413 4.753 4.340 -0.000 0.000 0.273 218 L C -0.148 176.489 176.870 -0.388 0.000 1.144 218 L CA 0.136 54.661 54.840 -0.525 0.000 0.863 218 L CB 0.421 42.086 42.059 -0.657 0.000 1.140 218 L HN 0.800 nan 8.230 nan 0.000 0.463 219 A N 4.744 127.319 122.820 -0.408 0.000 2.386 219 A HA 0.823 5.143 4.320 -0.000 0.000 0.308 219 A C -0.400 177.234 177.584 0.084 0.000 1.128 219 A CA -0.318 51.705 52.037 -0.022 0.000 0.789 219 A CB 1.288 20.387 19.000 0.164 0.000 1.325 219 A HN 0.951 nan 8.150 nan 0.000 0.437 220 A N 0.307 123.168 122.820 0.068 0.000 2.388 220 A HA 0.582 4.902 4.320 -0.000 0.000 0.257 220 A C -0.535 177.122 177.584 0.122 0.000 1.095 220 A CA -0.039 52.044 52.037 0.076 0.000 0.791 220 A CB -0.381 18.637 19.000 0.030 0.000 1.029 220 A HN 0.761 nan 8.150 nan 0.000 0.489 221 L N 3.260 124.557 121.223 0.124 0.000 2.317 221 L HA 0.321 4.661 4.340 -0.000 0.000 0.281 221 L C 1.567 178.479 176.870 0.070 0.000 1.024 221 L CA -0.459 54.443 54.840 0.103 0.000 0.810 221 L CB 1.190 43.327 42.059 0.129 0.000 1.240 221 L HN 0.891 nan 8.230 nan 0.000 0.427 222 M N 1.915 121.548 119.600 0.054 0.000 2.065 222 M HA 0.042 4.522 4.480 -0.000 0.000 0.259 222 M C -1.270 175.059 176.300 0.049 0.000 1.069 222 M CA 1.572 56.897 55.300 0.042 0.000 1.110 222 M CB -1.138 31.480 32.600 0.030 0.000 1.328 222 M HN 0.456 nan 8.290 nan 0.000 0.405 223 P HA 0.182 nan 4.420 nan 0.000 0.274 223 P C 0.179 177.517 177.300 0.064 0.000 1.246 223 P CA -0.242 62.899 63.100 0.068 0.000 0.795 223 P CB 0.231 31.988 31.700 0.095 0.000 1.006 224 N N -0.235 118.498 118.700 0.055 0.000 2.104 224 N HA -0.106 4.634 4.740 -0.000 0.000 0.190 224 N C 0.777 176.324 175.510 0.062 0.000 1.024 224 N CA 1.186 54.267 53.050 0.051 0.000 0.853 224 N CB -0.826 37.686 38.487 0.042 0.000 1.008 224 N HN 0.499 nan 8.380 nan 0.000 0.424 225 A N 0.200 123.061 122.820 0.067 0.000 2.252 225 A HA 0.723 5.043 4.320 -0.000 0.000 0.305 225 A C -0.113 177.526 177.584 0.091 0.000 1.097 225 A CA -0.343 51.742 52.037 0.080 0.000 0.849 225 A CB 0.471 19.511 19.000 0.067 0.000 1.142 225 A HN 0.250 nan 8.150 nan 0.000 0.499 226 A N 0.959 123.847 122.820 0.112 0.000 2.450 226 A HA 0.510 4.830 4.320 -0.000 0.000 0.255 226 A C 0.196 177.809 177.584 0.048 0.000 1.096 226 A CA -0.060 52.040 52.037 0.105 0.000 0.778 226 A CB -0.344 18.746 19.000 0.150 0.000 1.031 226 A HN 0.874 nan 8.150 nan 0.000 0.494 227 N N -0.425 118.296 118.700 0.034 0.000 3.427 227 N HA 0.379 5.119 4.740 -0.000 0.000 0.364 227 N C 0.558 176.071 175.510 0.004 0.000 1.538 227 N CA -0.506 52.555 53.050 0.017 0.000 0.662 227 N CB -0.223 38.346 38.487 0.136 0.000 1.881 227 N HN 0.508 nan 8.380 nan 0.000 0.634 228 Y N 1.001 121.292 120.300 -0.014 0.000 2.321 228 Y HA -0.244 4.306 4.550 -0.000 0.000 0.281 228 Y C 2.083 177.965 175.900 -0.029 0.000 1.200 228 Y CA 1.510 59.600 58.100 -0.018 0.000 1.269 228 Y CB -0.738 37.712 38.460 -0.016 0.000 0.972 228 Y HN 0.510 nan 8.280 nan 0.000 0.550 229 A N 0.124 122.994 122.820 0.083 0.000 2.093 229 A HA -0.240 4.080 4.320 -0.000 0.000 0.222 229 A C 2.467 180.043 177.584 -0.012 0.000 1.162 229 A CA 1.701 53.737 52.037 -0.002 0.000 0.655 229 A CB -1.144 17.803 19.000 -0.089 0.000 0.805 229 A HN 0.485 nan 8.150 nan 0.000 0.461 230 A N -0.150 122.663 122.820 -0.012 0.000 1.851 230 A HA -0.125 4.195 4.320 -0.000 0.000 0.216 230 A C 2.171 179.763 177.584 0.014 0.000 1.195 230 A CA 1.631 53.660 52.037 -0.012 0.000 0.622 230 A CB -0.679 18.298 19.000 -0.038 0.000 0.831 230 A HN 0.534 nan 8.150 nan 0.000 0.444 231 L N -0.551 120.688 121.223 0.026 0.000 2.012 231 L HA -0.159 4.181 4.340 -0.000 0.000 0.210 231 L C 2.419 179.323 176.870 0.055 0.000 1.073 231 L CA 2.554 57.424 54.840 0.051 0.000 0.748 231 L CB -0.764 41.350 42.059 0.092 0.000 0.891 231 L HN 0.482 nan 8.230 nan 0.000 0.431 232 I N 0.002 120.604 120.570 0.053 0.000 2.614 232 I HA -0.232 3.938 4.170 -0.000 0.000 0.258 232 I C 1.948 178.077 176.117 0.021 0.000 1.189 232 I CA 1.116 62.437 61.300 0.035 0.000 1.462 232 I CB -0.284 37.731 38.000 0.024 0.000 1.092 232 I HN 0.251 nan 8.210 nan 0.000 0.442 233 D N 1.694 122.104 120.400 0.016 0.000 2.092 233 D HA -0.040 4.600 4.640 -0.000 0.000 0.203 233 D C -0.724 175.595 176.300 0.031 0.000 0.978 233 D CA 1.718 55.720 54.000 0.003 0.000 0.861 233 D CB -1.807 38.983 40.800 -0.017 0.000 1.005 233 D HN 0.252 nan 8.370 nan 0.000 0.450 234 P HA -0.062 nan 4.420 nan 0.000 0.239 234 P C 0.994 178.376 177.300 0.137 0.000 1.184 234 P CA 0.903 64.109 63.100 0.177 0.000 0.760 234 P CB 0.054 31.923 31.700 0.281 0.000 0.884 235 E N 0.705 120.954 120.200 0.082 0.000 2.170 235 E HA -0.135 4.215 4.350 -0.000 0.000 0.191 235 E C 1.944 178.572 176.600 0.048 0.000 0.981 235 E CA 0.589 57.027 56.400 0.062 0.000 0.830 235 E CB 0.091 29.821 29.700 0.050 0.000 0.775 235 E HN -0.058 nan 8.360 nan 0.000 0.470 236 K N 0.314 120.734 120.400 0.033 0.000 2.147 236 K HA -0.057 4.263 4.320 -0.000 0.000 0.205 236 K C 1.457 178.072 176.600 0.025 0.000 1.049 236 K CA 1.376 57.673 56.287 0.017 0.000 0.936 236 K CB -0.381 32.115 32.500 -0.006 0.000 0.722 236 K HN 0.109 nan 8.250 nan 0.000 0.446 237 G N -0.269 108.558 108.800 0.044 0.000 3.332 237 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.242 237 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.242 237 G C 0.551 175.523 174.900 0.120 0.000 1.276 237 G CA 0.310 45.456 45.100 0.076 0.000 0.988 237 G HN 0.324 nan 8.290 nan 0.000 0.517 238 S N 0.016 115.763 115.700 0.079 0.000 2.568 238 S HA 0.196 4.666 4.470 -0.000 0.000 0.232 238 S C 1.647 176.277 174.600 0.049 0.000 0.975 238 S CA -0.235 58.006 58.200 0.068 0.000 0.949 238 S CB -0.267 62.966 63.200 0.055 0.000 0.829 238 S HN 0.435 nan 8.310 nan 0.000 0.479 239 I N 0.292 120.889 120.570 0.045 0.000 4.097 239 I HA 0.188 4.358 4.170 -0.000 0.000 0.198 239 I C 2.346 178.484 176.117 0.035 0.000 1.006 239 I CA -0.222 61.097 61.300 0.033 0.000 1.446 239 I CB -0.795 37.220 38.000 0.025 0.000 1.316 239 I HN 0.002 nan 8.210 nan 0.000 0.425 240 R N 0.935 121.455 120.500 0.033 0.000 2.082 240 R HA -0.093 4.247 4.340 -0.000 0.000 0.234 240 R C 0.922 177.249 176.300 0.045 0.000 1.136 240 R CA 1.077 57.197 56.100 0.033 0.000 0.935 240 R CB -1.244 29.074 30.300 0.029 0.000 0.842 240 R HN 0.507 nan 8.270 nan 0.000 0.430 241 N N 1.497 120.229 118.700 0.053 0.000 1.863 241 N HA -0.135 4.605 4.740 -0.000 0.000 0.317 241 N C -0.733 174.847 175.510 0.116 0.000 1.256 241 N CA 0.511 53.612 53.050 0.084 0.000 0.793 241 N CB 0.423 38.954 38.487 0.073 0.000 1.017 241 N HN -0.064 nan 8.380 nan 0.000 0.498 242 V N 4.938 124.950 119.914 0.163 0.000 2.686 242 V HA 0.144 4.264 4.120 -0.000 0.000 0.295 242 V C 1.123 177.374 176.094 0.262 0.000 1.055 242 V CA -0.310 62.078 62.300 0.147 0.000 1.050 242 V CB 0.923 32.806 31.823 0.100 0.000 0.984 242 V HN 0.698 nan 8.190 nan 0.000 0.482 243 M N 2.188 121.845 119.600 0.095 0.000 2.513 243 M HA 0.879 5.359 4.480 -0.000 0.000 0.250 243 M C 0.579 176.705 176.300 -0.289 0.000 1.145 243 M CA 0.255 55.616 55.300 0.101 0.000 0.948 243 M CB 0.544 33.183 32.600 0.065 0.000 1.405 243 M HN 1.007 nan 8.290 nan 0.000 0.546 244 G N 0.762 109.461 108.800 -0.169 0.000 2.694 244 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.247 244 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.247 244 G C -1.291 173.247 174.900 -0.602 0.000 0.989 244 G CA -0.486 44.444 45.100 -0.283 0.000 1.252 244 G HN 0.627 nan 8.290 nan 0.000 0.483 245 F N 0.280 120.234 119.950 0.005 0.000 2.518 245 F HA 0.492 5.019 4.527 -0.000 0.000 0.323 245 F C 0.454 176.256 175.800 0.002 0.000 1.129 245 F CA -1.135 56.867 58.000 0.004 0.000 0.920 245 F CB 1.894 40.897 39.000 0.006 0.000 1.160 245 F HN 0.208 nan 8.300 nan 0.000 0.440 246 E N 2.305 122.594 120.200 0.148 0.000 2.311 246 E HA 0.123 4.473 4.350 -0.000 0.000 0.247 246 E C -0.518 176.139 176.600 0.095 0.000 1.215 246 E CA 0.008 56.457 56.400 0.083 0.000 0.957 246 E CB 0.006 29.739 29.700 0.055 0.000 1.020 246 E HN 0.255 nan 8.360 nan 0.000 0.461 247 V N 4.436 124.397 119.914 0.078 0.000 2.450 247 V HA -0.037 4.083 4.120 -0.000 0.000 0.281 247 V C 0.277 176.402 176.094 0.051 0.000 1.019 247 V CA -0.211 62.126 62.300 0.061 0.000 1.062 247 V CB 1.020 32.873 31.823 0.050 0.000 0.979 247 V HN 0.415 nan 8.190 nan 0.000 0.477 248 V N 6.684 126.627 119.914 0.048 0.000 2.356 248 V HA 0.371 4.491 4.120 -0.000 0.000 0.258 248 V C 0.170 176.300 176.094 0.061 0.000 1.065 248 V CA 0.039 62.371 62.300 0.053 0.000 0.935 248 V CB 0.947 32.803 31.823 0.055 0.000 1.061 248 V HN 1.025 nan 8.190 nan 0.000 0.484 249 E N 4.410 124.658 120.200 0.079 0.000 2.221 249 E HA 0.615 4.965 4.350 -0.000 0.000 0.268 249 E C -0.546 176.140 176.600 0.144 0.000 0.933 249 E CA -0.865 55.604 56.400 0.114 0.000 0.809 249 E CB 2.245 32.006 29.700 0.102 0.000 1.190 249 E HN 0.705 nan 8.360 nan 0.000 0.406 250 V N 1.938 121.980 119.914 0.214 0.000 2.811 250 V HA 0.228 4.348 4.120 -0.000 0.000 0.302 250 V C -1.733 174.464 176.094 0.171 0.000 1.063 250 V CA -1.119 61.322 62.300 0.235 0.000 1.088 250 V CB 0.790 32.824 31.823 0.352 0.000 0.982 250 V HN 0.770 nan 8.190 nan 0.000 0.485 251 P HA -0.168 nan 4.420 nan 0.000 0.218 251 P C 1.086 178.340 177.300 -0.077 0.000 1.148 251 P CA 1.923 64.993 63.100 -0.049 0.000 0.822 251 P CB -0.014 31.583 31.700 -0.171 0.000 0.784 252 H N -0.247 118.857 119.070 0.057 0.000 2.321 252 H HA -0.007 4.549 4.556 -0.000 0.000 0.300 252 H C 2.133 177.493 175.328 0.053 0.000 1.087 252 H CA 1.072 57.147 56.048 0.045 0.000 1.319 252 H CB -1.123 28.657 29.762 0.030 0.000 1.379 252 H HN 0.068 nan 8.280 nan 0.000 0.501 253 L N -0.121 121.228 121.223 0.209 0.000 2.395 253 L HA -0.072 4.268 4.340 -0.000 0.000 0.218 253 L C 1.924 178.861 176.870 0.111 0.000 1.130 253 L CA 0.812 55.745 54.840 0.156 0.000 0.826 253 L CB -0.172 42.004 42.059 0.195 0.000 0.941 253 L HN 0.331 nan 8.230 nan 0.000 0.451 254 T N -0.149 114.463 114.554 0.097 0.000 2.812 254 T HA -0.089 4.261 4.350 -0.000 0.000 0.264 254 T C 2.049 176.782 174.700 0.054 0.000 1.042 254 T CA 1.240 63.383 62.100 0.071 0.000 1.140 254 T CB -0.062 68.844 68.868 0.064 0.000 0.870 254 T HN 0.422 nan 8.240 nan 0.000 0.445 255 A N 1.401 124.247 122.820 0.044 0.000 1.929 255 A HA 0.228 4.548 4.320 -0.000 0.000 0.216 255 A C 2.615 180.225 177.584 0.043 0.000 1.176 255 A CA 1.594 53.651 52.037 0.034 0.000 0.628 255 A CB -1.285 17.727 19.000 0.020 0.000 0.816 255 A HN 0.489 nan 8.150 nan 0.000 0.444 256 G N -0.328 108.509 108.800 0.061 0.000 2.440 256 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.218 256 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.218 256 G C 1.513 176.442 174.900 0.048 0.000 1.154 256 G CA 1.278 46.414 45.100 0.059 0.000 0.767 256 G HN 0.677 nan 8.290 nan 0.000 0.552 257 G N 1.050 109.879 108.800 0.049 0.000 2.418 257 G HA2 0.057 4.017 3.960 -0.000 0.000 0.217 257 G HA3 0.057 4.017 3.960 -0.000 0.000 0.217 257 G C 2.002 176.915 174.900 0.022 0.000 1.158 257 G CA 1.403 46.522 45.100 0.032 0.000 0.771 257 G HN 0.657 nan 8.290 nan 0.000 0.545 258 A N 0.302 123.137 122.820 0.026 0.000 2.121 258 A HA 0.288 4.608 4.320 -0.000 0.000 0.218 258 A C 2.420 180.013 177.584 0.014 0.000 1.154 258 A CA 1.944 53.991 52.037 0.017 0.000 0.679 258 A CB -0.412 18.600 19.000 0.019 0.000 0.795 258 A HN 0.498 nan 8.150 nan 0.000 0.458 259 G N -2.139 106.673 108.800 0.020 0.000 2.662 259 G HA2 0.293 4.253 3.960 -0.000 0.000 0.207 259 G HA3 0.293 4.253 3.960 -0.000 0.000 0.207 259 G C 0.854 175.767 174.900 0.021 0.000 1.154 259 G CA 1.042 46.154 45.100 0.020 0.000 0.837 259 G HN 0.452 nan 8.290 nan 0.000 0.580 260 T N -0.188 114.382 114.554 0.026 0.000 2.870 260 T HA 0.594 4.944 4.350 -0.000 0.000 0.277 260 T C 0.144 174.863 174.700 0.032 0.000 1.000 260 T CA 0.115 62.233 62.100 0.030 0.000 0.982 260 T CB 0.968 69.857 68.868 0.035 0.000 1.249 260 T HN 0.440 nan 8.240 nan 0.000 0.589 261 A N 2.240 125.087 122.820 0.045 0.000 2.545 261 A HA 0.490 4.810 4.320 -0.000 0.000 0.253 261 A C 0.570 178.188 177.584 0.057 0.000 1.074 261 A CA 0.326 52.402 52.037 0.065 0.000 0.760 261 A CB -0.233 18.820 19.000 0.089 0.000 1.005 261 A HN 0.679 nan 8.150 nan 0.000 0.506 262 R N 1.207 121.718 120.500 0.018 0.000 3.270 262 R HA 0.309 4.649 4.340 -0.000 0.000 0.252 262 R C 0.883 177.007 176.300 -0.295 0.000 1.331 262 R CA -0.658 55.375 56.100 -0.112 0.000 1.028 262 R CB -0.221 30.018 30.300 -0.101 0.000 1.450 262 R HN 0.816 nan 8.270 nan 0.000 0.471 263 E N 0.447 120.339 120.200 -0.512 0.000 2.110 263 E HA -0.032 4.318 4.350 -0.000 0.000 0.193 263 E C 0.354 176.855 176.600 -0.165 0.000 0.988 263 E CA 1.231 57.336 56.400 -0.492 0.000 0.804 263 E CB 0.059 29.515 29.700 -0.406 0.000 0.745 263 E HN 0.494 nan 8.360 nan 0.000 0.458 264 G N -0.254 108.467 108.800 -0.131 0.000 2.609 264 G HA2 0.158 4.118 3.960 -0.000 0.000 0.308 264 G HA3 0.158 4.118 3.960 -0.000 0.000 0.308 264 G C 0.191 175.069 174.900 -0.037 0.000 1.369 264 G CA -0.350 44.712 45.100 -0.063 0.000 0.958 264 G HN -0.085 nan 8.290 nan 0.000 0.499 265 T N 0.950 115.500 114.554 -0.007 0.000 2.803 265 T HA -0.085 4.265 4.350 -0.000 0.000 0.269 265 T C 1.466 176.166 174.700 -0.000 0.000 1.052 265 T CA 1.986 64.090 62.100 0.006 0.000 1.136 265 T CB -0.399 68.481 68.868 0.019 0.000 0.864 265 T HN 0.755 nan 8.240 nan 0.000 0.467 266 T N -0.333 114.216 114.554 -0.009 0.000 2.771 266 T HA 0.635 4.985 4.350 -0.000 0.000 0.281 266 T C 0.531 175.220 174.700 -0.018 0.000 0.982 266 T CA -0.116 61.978 62.100 -0.011 0.000 0.978 266 T CB 1.147 70.007 68.868 -0.014 0.000 0.930 266 T HN 0.698 nan 8.240 nan 0.000 0.447 267 G N 2.278 111.073 108.800 -0.008 0.000 2.828 267 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.463 267 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.463 267 G C -0.135 174.769 174.900 0.007 0.000 1.394 267 G CA -0.319 44.782 45.100 0.002 0.000 0.862 267 G HN 0.818 nan 8.290 nan 0.000 0.540 268 Q N -0.063 119.758 119.800 0.035 0.000 2.969 268 Q HA 0.194 4.534 4.340 -0.000 0.000 0.324 268 Q C 2.531 178.510 176.000 -0.035 0.000 1.146 268 Q CA 1.036 56.851 55.803 0.020 0.000 0.399 268 Q CB -0.286 28.493 28.738 0.067 0.000 5.481 268 Q HN 0.555 nan 8.270 nan 0.000 0.323 269 K N -0.432 119.948 120.400 -0.033 0.000 2.103 269 K HA -0.028 4.292 4.320 -0.000 0.000 0.204 269 K C 0.293 176.722 176.600 -0.285 0.000 1.052 269 K CA 1.056 57.253 56.287 -0.149 0.000 0.945 269 K CB -0.077 32.371 32.500 -0.087 0.000 0.722 269 K HN 0.307 nan 8.250 nan 0.000 0.443 270 H N -1.342 117.790 119.070 0.102 0.000 2.637 270 H HA 0.306 4.862 4.556 -0.000 0.000 0.363 270 H C -1.236 174.184 175.328 0.153 0.000 1.131 270 H CA -0.966 55.182 56.048 0.166 0.000 1.183 270 H CB 1.638 31.627 29.762 0.378 0.000 1.637 270 H HN -0.288 nan 8.280 nan 0.000 0.531 271 V N 4.387 124.328 119.914 0.045 0.000 2.403 271 V HA 0.128 4.248 4.120 -0.000 0.000 0.265 271 V C -0.583 175.317 176.094 -0.323 0.000 1.034 271 V CA 0.485 62.729 62.300 -0.094 0.000 1.036 271 V CB -1.484 30.251 31.823 -0.147 0.000 1.032 271 V HN 0.492 nan 8.190 nan 0.000 0.478 272 F N 4.245 124.220 119.950 0.042 0.000 2.631 272 F HA 0.614 5.141 4.527 -0.000 0.000 0.308 272 F C -2.269 173.542 175.800 0.017 0.000 1.097 272 F CA -2.095 55.922 58.000 0.028 0.000 0.952 272 F CB 1.972 40.990 39.000 0.030 0.000 1.307 272 F HN 0.292 nan 8.300 nan 0.000 0.450 273 P HA 0.428 nan 4.420 nan 0.000 0.272 273 P C -0.910 176.457 177.300 0.111 0.000 1.230 273 P CA -0.412 62.767 63.100 0.131 0.000 0.788 273 P CB 0.548 32.311 31.700 0.105 0.000 0.949 274 A N 1.549 124.405 122.820 0.060 0.000 2.327 274 A HA 0.220 4.540 4.320 -0.000 0.000 0.255 274 A C 0.267 177.868 177.584 0.028 0.000 1.099 274 A CA -0.257 51.803 52.037 0.038 0.000 0.801 274 A CB -0.869 18.136 19.000 0.008 0.000 1.062 274 A HN 0.687 nan 8.150 nan 0.000 0.496 275 N N -0.620 118.092 118.700 0.020 0.000 2.699 275 N HA -0.167 4.573 4.740 -0.000 0.000 0.256 275 N C -0.508 175.004 175.510 0.003 0.000 0.993 275 N CA 1.893 54.951 53.050 0.013 0.000 0.759 275 N CB -0.910 37.585 38.487 0.014 0.000 0.906 275 N HN 0.733 nan 8.380 nan 0.000 0.541 276 K N -1.287 119.106 120.400 -0.013 0.000 2.579 276 K HA 0.543 4.863 4.320 -0.000 0.000 0.284 276 K C -0.233 176.309 176.600 -0.096 0.000 0.990 276 K CA -0.514 55.751 56.287 -0.037 0.000 0.880 276 K CB 1.225 33.716 32.500 -0.015 0.000 1.488 276 K HN 0.100 nan 8.250 nan 0.000 0.425 277 G N 2.601 111.330 108.800 -0.118 0.000 2.563 277 G HA2 0.064 4.024 3.960 -0.000 0.000 0.295 277 G HA3 0.064 4.024 3.960 -0.000 0.000 0.295 277 G C 0.153 174.833 174.900 -0.366 0.000 0.874 277 G CA 0.199 45.192 45.100 -0.179 0.000 1.642 277 G HN 0.662 nan 8.290 nan 0.000 0.483 278 E N 2.126 122.044 120.200 -0.470 0.000 3.686 278 E HA 0.705 5.055 4.350 -0.000 0.000 0.357 278 E C 0.521 176.560 176.600 -0.935 0.000 0.562 278 E CA -0.628 55.159 56.400 -1.021 0.000 2.008 278 E CB 0.862 30.203 29.700 -0.598 0.000 2.161 278 E HN 0.393 nan 8.360 nan 0.000 0.464 279 G N 0.851 109.337 108.800 -0.523 0.000 2.684 279 G HA2 0.355 4.315 3.960 -0.000 0.000 0.289 279 G HA3 0.355 4.315 3.960 -0.000 0.000 0.289 279 G C -1.168 173.855 174.900 0.206 0.000 1.416 279 G CA -0.506 44.455 45.100 -0.230 0.000 1.235 279 G HN 0.479 nan 8.290 nan 0.000 0.576 280 N N -0.257 118.552 118.700 0.181 0.000 3.254 280 N HA 0.540 5.280 4.740 -0.000 0.000 0.344 280 N C 0.296 175.944 175.510 0.229 0.000 1.417 280 N CA -0.187 52.983 53.050 0.199 0.000 0.646 280 N CB -0.023 38.517 38.487 0.088 0.000 1.493 280 N HN 0.791 nan 8.380 nan 0.000 0.547 281 V N -1.019 118.960 119.914 0.108 0.000 2.521 281 V HA 0.232 4.352 4.120 -0.000 0.000 0.286 281 V C 1.176 177.328 176.094 0.097 0.000 1.034 281 V CA -0.277 62.074 62.300 0.085 0.000 1.045 281 V CB -0.346 31.502 31.823 0.042 0.000 0.974 281 V HN 0.972 nan 8.190 nan 0.000 0.480 282 K N 1.336 121.801 120.400 0.108 0.000 3.377 282 K HA -0.247 4.073 4.320 -0.000 0.000 0.314 282 K C -0.040 176.572 176.600 0.021 0.000 1.246 282 K CA 1.541 57.869 56.287 0.068 0.000 0.961 282 K CB -1.972 30.555 32.500 0.045 0.000 1.233 282 K HN 0.951 nan 8.250 nan 0.000 0.428 283 V N -1.113 118.812 119.914 0.017 0.000 3.446 283 V HA 0.656 4.776 4.120 -0.000 0.000 0.315 283 V C -1.282 174.754 176.094 -0.097 0.000 1.645 283 V CA -0.228 62.036 62.300 -0.059 0.000 0.937 283 V CB 1.275 33.040 31.823 -0.098 0.000 0.999 283 V HN 0.452 nan 8.190 nan 0.000 0.484 284 A N 1.416 124.165 122.820 -0.120 0.000 2.303 284 A HA 0.725 5.045 4.320 -0.000 0.000 0.317 284 A C -0.370 177.161 177.584 -0.088 0.000 1.149 284 A CA -0.278 51.661 52.037 -0.162 0.000 0.822 284 A CB 0.923 19.811 19.000 -0.187 0.000 1.131 284 A HN 0.667 nan 8.150 nan 0.000 0.493 285 K N 0.370 120.714 120.400 -0.093 0.000 2.090 285 K HA 0.354 4.674 4.320 -0.000 0.000 0.250 285 K C -1.330 175.250 176.600 -0.034 0.000 1.004 285 K CA -0.388 55.884 56.287 -0.025 0.000 0.919 285 K CB 0.773 33.282 32.500 0.015 0.000 1.045 285 K HN 0.738 nan 8.250 nan 0.000 0.471 286 D N 0.979 121.383 120.400 0.007 0.000 2.505 286 D HA 0.289 4.929 4.640 -0.000 0.000 0.249 286 D C -1.491 174.830 176.300 0.034 0.000 1.082 286 D CA -0.550 53.459 54.000 0.015 0.000 0.839 286 D CB 0.916 41.735 40.800 0.032 0.000 1.317 286 D HN 0.316 nan 8.370 nan 0.000 0.497 287 N N 2.757 121.476 118.700 0.032 0.000 2.518 287 N HA 0.433 5.173 4.740 -0.000 0.000 0.254 287 N C -1.016 174.525 175.510 0.052 0.000 0.979 287 N CA -0.426 52.653 53.050 0.049 0.000 0.930 287 N CB 1.633 40.146 38.487 0.043 0.000 1.152 287 N HN 0.342 nan 8.380 nan 0.000 0.505 288 V N 0.029 119.985 119.914 0.071 0.000 3.130 288 V HA 0.637 4.757 4.120 -0.000 0.000 0.310 288 V C -0.330 175.827 176.094 0.104 0.000 1.158 288 V CA -1.018 61.326 62.300 0.074 0.000 1.029 288 V CB 1.963 33.825 31.823 0.065 0.000 1.057 288 V HN 0.333 nan 8.190 nan 0.000 0.436 289 I N 2.705 123.337 120.570 0.103 0.000 2.662 289 I HA 0.806 4.976 4.170 -0.000 0.000 0.291 289 I C 1.282 177.457 176.117 0.098 0.000 1.046 289 I CA 1.788 63.163 61.300 0.125 0.000 1.361 289 I CB 1.310 39.385 38.000 0.125 0.000 1.429 289 I HN 1.513 nan 8.210 nan 0.000 0.558 290 G N 5.580 114.441 108.800 0.102 0.000 2.527 290 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.218 290 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.218 290 G C -0.073 174.897 174.900 0.117 0.000 1.177 290 G CA -0.007 45.130 45.100 0.063 0.000 0.695 290 G HN 0.519 nan 8.290 nan 0.000 0.517 291 L N 2.465 123.762 121.223 0.124 0.000 2.287 291 L HA 0.591 4.931 4.340 -0.000 0.000 0.280 291 L C 0.307 177.286 176.870 0.180 0.000 1.055 291 L CA -0.566 54.347 54.840 0.122 0.000 0.863 291 L CB -0.350 41.749 42.059 0.066 0.000 1.245 291 L HN 0.420 nan 8.230 nan 0.000 0.432 292 F N 2.262 122.268 119.950 0.094 0.000 2.397 292 F HA 0.597 5.124 4.527 -0.000 0.000 0.331 292 F C 0.209 176.083 175.800 0.122 0.000 1.090 292 F CA -1.164 56.900 58.000 0.107 0.000 1.065 292 F CB 0.925 39.988 39.000 0.104 0.000 1.184 292 F HN 0.373 nan 8.300 nan 0.000 0.499 293 M N 5.078 124.725 119.600 0.077 0.000 2.211 293 M HA 0.156 4.636 4.480 -0.000 0.000 0.356 293 M C -0.649 175.661 176.300 0.016 0.000 1.216 293 M CA 0.134 55.424 55.300 -0.016 0.000 1.134 293 M CB 0.584 33.221 32.600 0.061 0.000 1.564 293 M HN 1.130 nan 8.290 nan 0.000 0.463 294 H N 3.949 122.913 119.070 -0.177 0.000 5.120 294 H HA 0.358 4.914 4.556 -0.000 0.000 0.090 294 H C -0.605 174.697 175.328 -0.043 0.000 1.292 294 H CA -0.417 55.577 56.048 -0.090 0.000 0.528 294 H CB 1.058 30.702 29.762 -0.196 0.000 1.593 294 H HN 0.581 nan 8.280 nan 0.000 0.138 295 R N 1.557 121.761 120.500 -0.492 0.000 2.254 295 R HA 0.284 4.624 4.340 -0.000 0.000 0.318 295 R C -0.283 175.939 176.300 -0.130 0.000 1.031 295 R CA -0.090 55.816 56.100 -0.323 0.000 0.905 295 R CB 1.542 31.643 30.300 -0.332 0.000 1.050 295 R HN 0.247 nan 8.270 nan 0.000 0.456 296 S N 1.028 116.676 115.700 -0.087 0.000 2.612 296 S HA 0.413 4.883 4.470 -0.000 0.000 0.253 296 S C -0.080 174.497 174.600 -0.038 0.000 1.346 296 S CA -0.243 57.932 58.200 -0.041 0.000 0.976 296 S CB 0.641 63.834 63.200 -0.012 0.000 0.949 296 S HN 0.690 nan 8.310 nan 0.000 0.584 297 A N 0.534 123.348 122.820 -0.011 0.000 2.305 297 A HA 0.586 4.906 4.320 -0.000 0.000 0.322 297 A C -0.482 177.082 177.584 -0.035 0.000 1.187 297 A CA -0.649 51.371 52.037 -0.028 0.000 0.825 297 A CB 0.496 19.495 19.000 -0.002 0.000 1.164 297 A HN 0.609 nan 8.150 nan 0.000 0.498 298 V N 2.414 122.222 119.914 -0.177 0.000 2.592 298 V HA 0.289 4.409 4.120 -0.000 0.000 0.278 298 V C 1.026 176.635 176.094 -0.808 0.000 1.087 298 V CA -0.102 61.912 62.300 -0.476 0.000 1.282 298 V CB 0.300 31.927 31.823 -0.326 0.000 1.543 298 V HN 1.081 nan 8.190 nan 0.000 0.606 299 G N 1.836 110.282 108.800 -0.590 0.000 2.635 299 G HA2 0.261 4.221 3.960 -0.000 0.000 0.289 299 G HA3 0.261 4.221 3.960 -0.000 0.000 0.289 299 G C 0.557 175.188 174.900 -0.449 0.000 0.705 299 G CA 0.538 45.438 45.100 -0.333 0.000 2.034 299 G HN 0.651 nan 8.290 nan 0.000 0.519 300 T N -0.437 113.857 114.554 -0.434 0.000 3.154 300 T HA 0.399 4.749 4.350 -0.000 0.000 0.381 300 T C 0.576 175.231 174.700 -0.076 0.000 1.368 300 T CA -0.469 61.463 62.100 -0.279 0.000 1.155 300 T CB 1.168 69.841 68.868 -0.325 0.000 1.120 300 T HN 0.634 nan 8.240 nan 0.000 0.570 301 V N -0.085 119.825 119.914 -0.006 0.000 3.252 301 V HA 0.336 4.456 4.120 -0.000 0.000 0.320 301 V C 1.313 177.412 176.094 0.008 0.000 1.459 301 V CA -0.277 62.037 62.300 0.023 0.000 1.095 301 V CB -0.703 31.171 31.823 0.085 0.000 0.997 301 V HN 0.710 nan 8.190 nan 0.000 0.469 302 K N 0.464 120.860 120.400 -0.008 0.000 2.230 302 K HA 0.321 4.641 4.320 -0.000 0.000 0.219 302 K C 1.892 178.481 176.600 -0.019 0.000 1.033 302 K CA 0.428 56.706 56.287 -0.015 0.000 0.937 302 K CB -0.541 31.947 32.500 -0.021 0.000 1.018 302 K HN 0.141 nan 8.250 nan 0.000 0.463 303 L N 2.102 123.306 121.223 -0.031 0.000 2.051 303 L HA -0.183 4.157 4.340 -0.000 0.000 0.214 303 L C 2.441 179.297 176.870 -0.024 0.000 1.076 303 L CA 1.860 56.670 54.840 -0.049 0.000 0.758 303 L CB -0.259 41.760 42.059 -0.068 0.000 0.890 303 L HN 0.226 nan 8.230 nan 0.000 0.433 304 R N -1.268 119.235 120.500 0.006 0.000 2.057 304 R HA 0.113 4.453 4.340 -0.000 0.000 0.224 304 R C 0.048 176.417 176.300 0.115 0.000 1.136 304 R CA 0.902 57.030 56.100 0.047 0.000 0.968 304 R CB -0.311 30.005 30.300 0.027 0.000 0.863 304 R HN 0.301 nan 8.270 nan 0.000 0.433 305 D N -0.224 120.223 120.400 0.079 0.000 2.269 305 D HA 0.489 5.129 4.640 -0.000 0.000 0.244 305 D C -1.434 174.909 176.300 0.070 0.000 0.992 305 D CA -0.419 53.637 54.000 0.092 0.000 0.894 305 D CB 2.056 42.894 40.800 0.063 0.000 1.248 305 D HN -0.154 nan 8.370 nan 0.000 0.468 306 L N 1.225 122.503 121.223 0.092 0.000 3.111 306 L HA 0.553 4.893 4.340 -0.000 0.000 0.259 306 L C -1.751 175.209 176.870 0.151 0.000 0.946 306 L CA -0.449 54.467 54.840 0.126 0.000 1.119 306 L CB 0.857 43.013 42.059 0.162 0.000 1.698 306 L HN 0.482 nan 8.230 nan 0.000 0.540 307 A N 5.889 128.692 122.820 -0.029 0.000 2.328 307 A HA 0.795 5.115 4.320 -0.000 0.000 0.284 307 A C -0.765 176.812 177.584 -0.012 0.000 1.160 307 A CA -0.421 51.542 52.037 -0.123 0.000 0.818 307 A CB 0.539 19.213 19.000 -0.543 0.000 1.087 307 A HN 1.111 nan 8.150 nan 0.000 0.504 308 L N 0.715 121.915 121.223 -0.038 0.000 2.408 308 L HA 0.949 5.289 4.340 -0.000 0.000 0.268 308 L C -0.759 176.116 176.870 0.007 0.000 0.986 308 L CA -0.712 54.126 54.840 -0.003 0.000 0.820 308 L CB 0.894 42.916 42.059 -0.062 0.000 1.303 308 L HN 0.947 nan 8.230 nan 0.000 0.411 309 E N 2.314 122.545 120.200 0.052 0.000 2.343 309 E HA 0.347 4.697 4.350 -0.000 0.000 0.286 309 E C -0.409 176.233 176.600 0.070 0.000 0.915 309 E CA -0.834 55.601 56.400 0.058 0.000 0.784 309 E CB 2.235 31.990 29.700 0.092 0.000 1.251 309 E HN 0.615 nan 8.360 nan 0.000 0.407 310 R N 2.516 123.063 120.500 0.079 0.000 2.075 310 R HA 0.102 4.442 4.340 -0.000 0.000 0.232 310 R C -0.060 176.279 176.300 0.065 0.000 1.126 310 R CA 1.929 58.094 56.100 0.108 0.000 0.963 310 R CB -0.099 30.308 30.300 0.178 0.000 0.858 310 R HN 0.665 nan 8.270 nan 0.000 0.435 311 A N 0.126 122.977 122.820 0.052 0.000 2.529 311 A HA 0.494 4.814 4.320 -0.000 0.000 0.296 311 A C -1.058 176.540 177.584 0.023 0.000 1.205 311 A CA -0.783 51.274 52.037 0.034 0.000 0.671 311 A CB 0.655 19.672 19.000 0.030 0.000 1.301 311 A HN 0.381 nan 8.150 nan 0.000 0.450 312 R N 0.457 120.960 120.500 0.005 0.000 2.905 312 R HA 0.288 4.628 4.340 -0.000 0.000 0.273 312 R C 0.494 176.792 176.300 -0.003 0.000 1.033 312 R CA -0.212 55.879 56.100 -0.015 0.000 1.182 312 R CB 0.292 30.573 30.300 -0.031 0.000 1.097 312 R HN 0.732 nan 8.270 nan 0.000 0.504 313 R N 0.923 121.416 120.500 -0.011 0.000 2.486 313 R HA -0.092 4.248 4.340 -0.000 0.000 0.304 313 R C -0.728 175.582 176.300 0.016 0.000 0.913 313 R CA 0.729 56.830 56.100 0.001 0.000 1.124 313 R CB -0.018 30.281 30.300 -0.002 0.000 0.891 313 R HN 0.721 nan 8.270 nan 0.000 0.410 314 A N 5.054 127.891 122.820 0.028 0.000 2.484 314 A HA 0.019 4.339 4.320 -0.000 0.000 0.268 314 A C 0.009 177.641 177.584 0.079 0.000 1.114 314 A CA -0.167 51.902 52.037 0.054 0.000 0.780 314 A CB -0.349 18.684 19.000 0.054 0.000 1.061 314 A HN 0.907 nan 8.150 nan 0.000 0.505 315 N N 1.923 120.670 118.700 0.079 0.000 2.719 315 N HA 0.337 5.077 4.740 -0.000 0.000 0.243 315 N C -0.990 174.592 175.510 0.121 0.000 1.104 315 N CA -0.339 52.758 53.050 0.079 0.000 0.981 315 N CB 0.331 38.839 38.487 0.034 0.000 1.290 315 N HN 0.426 nan 8.380 nan 0.000 0.513 316 F N 1.993 121.946 119.950 0.005 0.000 2.368 316 F HA 0.205 4.732 4.527 -0.000 0.000 0.362 316 F C 0.218 176.025 175.800 0.012 0.000 1.137 316 F CA -0.734 57.271 58.000 0.008 0.000 1.161 316 F CB 0.790 39.794 39.000 0.007 0.000 1.265 316 F HN 0.465 nan 8.300 nan 0.000 0.530 317 Q N 5.348 124.916 119.800 -0.387 0.000 2.349 317 Q HA 0.565 4.905 4.340 -0.000 0.000 0.254 317 Q C -1.050 174.645 176.000 -0.509 0.000 0.980 317 Q CA -0.634 54.983 55.803 -0.309 0.000 0.924 317 Q CB 0.931 29.561 28.738 -0.179 0.000 1.209 317 Q HN 0.777 nan 8.270 nan 0.000 0.445 318 A N 4.235 126.857 122.820 -0.330 0.000 2.249 318 A HA 0.255 4.575 4.320 -0.000 0.000 0.314 318 A C -0.232 177.314 177.584 -0.064 0.000 1.290 318 A CA -0.641 51.263 52.037 -0.221 0.000 0.893 318 A CB 0.579 19.584 19.000 0.008 0.000 1.165 318 A HN 0.829 nan 8.150 nan 0.000 0.530 319 D N 1.464 121.832 120.400 -0.053 0.000 2.349 319 D HA -0.006 4.634 4.640 -0.000 0.000 0.215 319 D C 0.225 176.568 176.300 0.072 0.000 1.016 319 D CA 0.946 54.956 54.000 0.018 0.000 0.870 319 D CB 0.365 41.170 40.800 0.009 0.000 0.917 319 D HN 0.710 nan 8.370 nan 0.000 0.524 320 Q N 0.699 120.530 119.800 0.052 0.000 3.006 320 Q HA 0.353 4.693 4.340 -0.000 0.000 0.260 320 Q C -0.602 175.445 176.000 0.078 0.000 1.356 320 Q CA -0.071 55.770 55.803 0.064 0.000 1.070 320 Q CB 0.480 29.243 28.738 0.041 0.000 1.507 320 Q HN 0.106 nan 8.270 nan 0.000 0.568 321 I N -0.187 120.452 120.570 0.115 0.000 2.785 321 I HA 0.139 4.309 4.170 -0.000 0.000 0.302 321 I C 0.848 177.067 176.117 0.170 0.000 1.069 321 I CA -0.618 60.748 61.300 0.109 0.000 1.045 321 I CB 1.469 39.525 38.000 0.093 0.000 1.236 321 I HN 0.255 nan 8.210 nan 0.000 0.429 322 I N 3.277 123.919 120.570 0.120 0.000 2.502 322 I HA -0.252 3.918 4.170 -0.000 0.000 0.258 322 I C 1.718 178.002 176.117 0.278 0.000 1.172 322 I CA 2.073 63.464 61.300 0.151 0.000 1.430 322 I CB -0.026 38.020 38.000 0.077 0.000 1.086 322 I HN 0.721 nan 8.210 nan 0.000 0.440 323 A N -1.820 121.114 122.820 0.190 0.000 2.312 323 A HA 0.180 4.500 4.320 -0.000 0.000 0.215 323 A C 1.950 179.549 177.584 0.024 0.000 1.256 323 A CA -0.086 52.003 52.037 0.086 0.000 0.966 323 A CB -0.065 18.946 19.000 0.019 0.000 1.053 323 A HN 0.171 nan 8.150 nan 0.000 0.510 324 K N -0.291 120.171 120.400 0.103 0.000 2.167 324 K HA -0.005 4.315 4.320 -0.000 0.000 0.203 324 K C 1.624 178.268 176.600 0.074 0.000 1.052 324 K CA 1.565 57.903 56.287 0.085 0.000 0.956 324 K CB -0.548 32.015 32.500 0.105 0.000 0.735 324 K HN 0.744 nan 8.250 nan 0.000 0.451 325 Y N -1.053 119.262 120.300 0.025 0.000 2.181 325 Y HA -0.024 4.526 4.550 -0.000 0.000 0.288 325 Y C 1.936 177.847 175.900 0.019 0.000 1.146 325 Y CA 1.046 59.156 58.100 0.017 0.000 1.164 325 Y CB -0.925 37.541 38.460 0.011 0.000 0.982 325 Y HN -0.062 nan 8.280 nan 0.000 0.515 326 A N 1.006 123.146 122.820 -1.132 0.000 1.898 326 A HA -0.006 4.314 4.320 -0.000 0.000 0.214 326 A C 2.216 179.602 177.584 -0.331 0.000 1.183 326 A CA 1.594 53.124 52.037 -0.846 0.000 0.622 326 A CB -0.771 17.618 19.000 -1.017 0.000 0.824 326 A HN 0.574 nan 8.150 nan 0.000 0.444 327 M N -1.326 118.133 119.600 -0.235 0.000 2.394 327 M HA 0.086 4.566 4.480 -0.000 0.000 0.264 327 M C 1.639 177.917 176.300 -0.036 0.000 1.073 327 M CA 1.095 56.347 55.300 -0.080 0.000 1.111 327 M CB -0.084 32.517 32.600 0.003 0.000 1.401 327 M HN 0.634 nan 8.290 nan 0.000 0.448 328 G N -0.608 108.166 108.800 -0.042 0.000 2.205 328 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.261 328 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.261 328 G C 0.177 175.083 174.900 0.010 0.000 0.980 328 G CA 0.078 45.169 45.100 -0.015 0.000 0.632 328 G HN 0.564 nan 8.290 nan 0.000 0.533 329 H N 1.666 120.710 119.070 -0.043 0.000 3.094 329 H HA 0.351 4.907 4.556 -0.000 0.000 0.320 329 H C 1.201 176.518 175.328 -0.018 0.000 1.000 329 H CA 1.501 57.532 56.048 -0.028 0.000 1.413 329 H CB 0.506 30.251 29.762 -0.028 0.000 1.405 329 H HN 0.450 nan 8.280 nan 0.000 0.586 330 G N 1.735 110.575 108.800 0.066 0.000 2.476 330 G HA2 0.394 4.354 3.960 -0.000 0.000 0.286 330 G HA3 0.394 4.354 3.960 -0.000 0.000 0.286 330 G C 0.359 175.330 174.900 0.118 0.000 1.177 330 G CA -0.120 45.013 45.100 0.056 0.000 0.870 330 G HN 0.662 nan 8.290 nan 0.000 0.528 331 G N 0.372 109.205 108.800 0.055 0.000 4.873 331 G HA2 0.370 4.330 3.960 -0.000 0.000 0.314 331 G HA3 0.370 4.330 3.960 -0.000 0.000 0.314 331 G C -0.068 174.853 174.900 0.034 0.000 1.426 331 G CA -0.446 44.690 45.100 0.061 0.000 1.136 331 G HN 0.554 nan 8.290 nan 0.000 0.589 332 L N 1.273 122.509 121.223 0.022 0.000 2.617 332 L HA 0.316 4.656 4.340 -0.000 0.000 0.282 332 L C 0.822 177.720 176.870 0.048 0.000 1.174 332 L CA -0.198 54.649 54.840 0.012 0.000 1.016 332 L CB -0.295 41.764 42.059 -0.001 0.000 1.337 332 L HN 0.275 nan 8.230 nan 0.000 0.460 333 R N 6.325 126.877 120.500 0.086 0.000 2.198 333 R HA 0.421 4.761 4.340 -0.000 0.000 0.339 333 R C -2.385 173.972 176.300 0.094 0.000 1.020 333 R CA -1.852 54.307 56.100 0.099 0.000 0.864 333 R CB 0.822 31.203 30.300 0.134 0.000 1.105 333 R HN 0.360 nan 8.270 nan 0.000 0.463 334 P HA -0.020 nan 4.420 nan 0.000 0.264 334 P C -1.316 176.009 177.300 0.041 0.000 1.236 334 P CA 0.486 63.615 63.100 0.047 0.000 0.811 334 P CB 0.504 32.225 31.700 0.034 0.000 0.840 335 E N 2.517 122.742 120.200 0.042 0.000 2.149 335 E HA 0.364 4.714 4.350 -0.000 0.000 0.255 335 E C -0.033 176.571 176.600 0.007 0.000 0.888 335 E CA -0.944 55.467 56.400 0.018 0.000 0.742 335 E CB 1.222 30.926 29.700 0.008 0.000 1.164 335 E HN 0.301 nan 8.360 nan 0.000 0.422 336 A N 3.295 126.114 122.820 -0.002 0.000 3.093 336 A HA 0.197 4.517 4.320 -0.000 0.000 0.287 336 A C 0.739 178.311 177.584 -0.020 0.000 1.952 336 A CA 0.194 52.225 52.037 -0.009 0.000 1.421 336 A CB -0.707 18.286 19.000 -0.012 0.000 0.943 336 A HN 0.641 nan 8.150 nan 0.000 0.599 337 A N 1.903 124.719 122.820 -0.008 0.000 2.466 337 A HA 0.576 4.896 4.320 -0.000 0.000 0.238 337 A C 1.535 179.113 177.584 -0.009 0.000 1.074 337 A CA 0.731 52.764 52.037 -0.007 0.000 0.774 337 A CB -0.352 18.656 19.000 0.013 0.000 1.015 337 A HN 2.694 nan 8.150 nan 0.000 0.498 338 G N 0.077 108.869 108.800 -0.013 0.000 2.527 338 G HA2 0.380 4.340 3.960 -0.000 0.000 0.268 338 G HA3 0.380 4.340 3.960 -0.000 0.000 0.268 338 G C 0.360 175.210 174.900 -0.083 0.000 1.175 338 G CA 1.118 46.201 45.100 -0.027 0.000 0.962 338 G HN 2.805 nan 8.290 nan 0.000 0.560 339 A N -3.284 119.471 122.820 -0.109 0.000 3.287 339 A HA 0.963 5.283 4.320 -0.000 0.000 0.299 339 A C -0.617 176.857 177.584 -0.184 0.000 1.086 339 A CA 0.851 52.789 52.037 -0.166 0.000 0.586 339 A CB 0.731 19.581 19.000 -0.251 0.000 1.539 339 A HN 2.572 nan 8.150 nan 0.000 0.694 340 V N -0.070 119.685 119.914 -0.266 0.000 2.812 340 V HA 0.570 4.690 4.120 -0.000 0.000 0.280 340 V C -1.967 173.906 176.094 -0.368 0.000 1.324 340 V CA -0.037 62.115 62.300 -0.246 0.000 0.933 340 V CB 1.041 32.787 31.823 -0.127 0.000 1.091 340 V HN 1.768 nan 8.190 nan 0.000 0.455 341 V N 6.093 125.770 119.914 -0.395 0.000 3.087 341 V HA 0.668 4.788 4.120 -0.000 0.000 0.306 341 V C -0.670 175.236 176.094 -0.313 0.000 1.187 341 V CA -0.827 61.209 62.300 -0.440 0.000 0.999 341 V CB 1.989 33.701 31.823 -0.185 0.000 1.049 341 V HN 0.811 nan 8.190 nan 0.000 0.431 342 F N 0.777 120.775 119.950 0.081 0.000 2.399 342 F HA 0.729 5.256 4.527 -0.000 0.000 0.334 342 F C 0.971 176.808 175.800 0.062 0.000 1.097 342 F CA -0.789 57.244 58.000 0.055 0.000 1.076 342 F CB 1.068 40.064 39.000 -0.006 0.000 1.162 342 F HN 0.313 nan 8.300 nan 0.000 0.495 343 K N 0.844 121.363 120.400 0.199 0.000 2.128 343 K HA 0.214 4.534 4.320 -0.000 0.000 0.202 343 K C -0.232 176.397 176.600 0.048 0.000 1.050 343 K CA 0.624 56.964 56.287 0.089 0.000 0.966 343 K CB 0.244 32.745 32.500 0.001 0.000 0.759 343 K HN 0.433 nan 8.250 nan 0.000 0.454 344 V N 1.945 121.870 119.914 0.018 0.000 2.540 344 V HA 0.211 4.331 4.120 -0.000 0.000 0.302 344 V C -0.258 175.788 176.094 -0.079 0.000 1.035 344 V CA -1.075 61.177 62.300 -0.080 0.000 0.873 344 V CB 1.810 33.494 31.823 -0.233 0.000 0.992 344 V HN 0.110 nan 8.190 nan 0.000 0.428 345 E N 0.000 120.103 120.200 -0.162 0.000 2.725 345 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 345 E CA 0.000 56.171 56.400 -0.381 0.000 0.976 345 E CB 0.000 29.440 29.700 -0.434 0.000 0.812 345 E HN 0.000 nan 8.360 nan 0.000 0.440