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 1g6w_1_A DATA FIRST_RESID 100 DATA SEQUENCE SRITKFFQEQ PLEGYTLFSH RSAPNGFKVA IVLSELGFHY NTIFLDFNLG DATA SEQUENCE EHRAPEFVSV NPNARVPALI DHGMDNLSIW ESGAILLHLV NKYYKETGNP DATA SEQUENCE LLWSDDLADQ SQINAWLFFQ TSGHAPMIGQ ALHFRYFHSQ KIASAVERYT DATA SEQUENCE DEVRRVYGVV EMALAERREA LVMELDXXXX XXXXXXXXXX XXXXXXDYPV DATA SEQUENCE WLVGDKLTIA DLAFVPWNNV VDRIGINIKI EFPEVYKWTK HMMRRPAVIK DATA SEQUENCE ALRG 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 S HA 0.000 nan 4.470 nan 0.000 0.327 100 S C 0.000 174.646 174.600 0.077 0.000 1.055 100 S CA 0.000 58.228 58.200 0.047 0.000 1.107 100 S CB 0.000 63.224 63.200 0.040 0.000 0.593 101 R N 2.016 122.556 120.500 0.067 0.000 2.139 101 R HA -0.100 4.239 4.340 -0.001 0.000 0.243 101 R C 1.494 177.879 176.300 0.140 0.000 1.145 101 R CA 1.746 57.894 56.100 0.080 0.000 0.976 101 R CB -0.332 29.997 30.300 0.048 0.000 0.866 101 R HN 0.357 nan 8.270 nan 0.000 0.449 102 I N 0.840 121.517 120.570 0.178 0.000 2.614 102 I HA -0.155 4.015 4.170 -0.001 0.000 0.258 102 I C 1.869 178.275 176.117 0.481 0.000 1.189 102 I CA 1.084 62.590 61.300 0.343 0.000 1.462 102 I CB -1.590 36.617 38.000 0.346 0.000 1.092 102 I HN 0.169 nan 8.210 nan 0.000 0.442 103 T N 1.585 116.319 114.554 0.299 0.000 2.569 103 T HA -0.162 4.187 4.350 -0.001 0.000 0.263 103 T C 1.771 176.638 174.700 0.280 0.000 1.074 103 T CA 1.265 63.525 62.100 0.267 0.000 1.176 103 T CB -0.142 68.811 68.868 0.142 0.000 0.863 103 T HN 0.158 nan 8.240 nan 0.000 0.410 104 K N 0.818 121.338 120.400 0.200 0.000 2.585 104 K HA 0.058 4.377 4.320 -0.001 0.000 0.194 104 K C 1.611 178.308 176.600 0.162 0.000 1.037 104 K CA 0.324 56.699 56.287 0.147 0.000 0.964 104 K CB -0.538 32.023 32.500 0.101 0.000 0.787 104 K HN 0.393 nan 8.250 nan 0.000 0.488 105 F N 0.058 120.052 119.950 0.074 0.000 2.270 105 F HA 0.024 4.551 4.527 -0.001 0.000 0.295 105 F C 0.790 176.472 175.800 -0.197 0.000 1.087 105 F CA 0.435 58.387 58.000 -0.080 0.000 1.365 105 F CB 0.062 38.998 39.000 -0.106 0.000 1.056 105 F HN -0.170 nan 8.300 nan 0.000 0.506 106 F N 1.347 121.327 119.950 0.050 0.000 2.954 106 F HA 0.261 4.788 4.527 -0.000 0.000 0.300 106 F C 0.866 176.638 175.800 -0.046 0.000 1.206 106 F CA 0.196 58.172 58.000 -0.041 0.000 1.345 106 F CB -0.358 38.686 39.000 0.072 0.000 1.206 106 F HN 0.116 nan 8.300 nan 0.000 0.537 107 Q N -0.525 119.278 119.800 0.004 0.000 1.907 107 Q HA 0.078 4.418 4.340 -0.001 0.000 0.195 107 Q C 0.464 176.428 176.000 -0.060 0.000 0.742 107 Q CA 0.041 55.847 55.803 0.005 0.000 0.877 107 Q CB 1.142 29.906 28.738 0.043 0.000 1.216 107 Q HN 0.424 nan 8.270 nan 0.000 0.417 108 E N 1.247 121.361 120.200 -0.143 0.000 4.170 108 E HA 0.111 4.461 4.350 -0.001 0.000 0.199 108 E C -0.926 175.490 176.600 -0.306 0.000 1.080 108 E CA 0.014 56.316 56.400 -0.165 0.000 1.446 108 E CB 0.747 30.383 29.700 -0.106 0.000 1.170 108 E HN 0.065 nan 8.360 nan 0.000 0.429 109 Q N 1.492 121.059 119.800 -0.389 0.000 2.395 109 Q HA 0.180 4.519 4.340 -0.001 0.000 0.271 109 Q C -2.262 173.439 176.000 -0.498 0.000 1.026 109 Q CA -0.979 54.467 55.803 -0.594 0.000 0.900 109 Q CB 0.761 29.230 28.738 -0.448 0.000 1.266 109 Q HN 0.164 nan 8.270 nan 0.000 0.430 110 P HA -0.060 nan 4.420 nan 0.000 0.271 110 P C -0.068 177.048 177.300 -0.307 0.000 1.238 110 P CA 0.052 62.860 63.100 -0.487 0.000 0.794 110 P CB 0.530 31.879 31.700 -0.585 0.000 0.959 111 L N -1.088 120.037 121.223 -0.164 0.000 2.209 111 L HA 0.068 4.407 4.340 -0.001 0.000 0.207 111 L C 1.304 178.148 176.870 -0.043 0.000 1.094 111 L CA 1.290 56.079 54.840 -0.085 0.000 0.790 111 L CB -0.137 41.888 42.059 -0.058 0.000 0.932 111 L HN 0.436 nan 8.230 nan 0.000 0.447 112 E N -1.946 118.236 120.200 -0.030 0.000 2.350 112 E HA 0.455 4.805 4.350 -0.001 0.000 0.243 112 E C -0.457 176.154 176.600 0.019 0.000 0.959 112 E CA -0.023 56.368 56.400 -0.015 0.000 0.883 112 E CB 1.607 31.310 29.700 0.006 0.000 1.820 112 E HN 0.029 nan 8.360 nan 0.000 0.441 113 G N -0.410 108.357 108.800 -0.055 0.000 2.698 113 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.233 113 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.233 113 G C -1.335 173.381 174.900 -0.306 0.000 1.352 113 G CA -0.015 45.112 45.100 0.046 0.000 0.879 113 G HN 0.296 nan 8.290 nan 0.000 0.567 114 Y N -1.157 119.272 120.300 0.215 0.000 2.562 114 Y HA 0.688 5.237 4.550 -0.001 0.000 0.345 114 Y C 0.486 176.468 175.900 0.137 0.000 1.045 114 Y CA -0.434 57.688 58.100 0.037 0.000 1.028 114 Y CB 2.448 40.911 38.460 0.005 0.000 1.297 114 Y HN 0.643 nan 8.280 nan 0.000 0.463 115 T N 3.477 118.122 114.554 0.151 0.000 2.840 115 T HA 0.473 4.823 4.350 -0.001 0.000 0.287 115 T C -1.518 173.194 174.700 0.019 0.000 0.991 115 T CA -0.475 61.708 62.100 0.138 0.000 0.964 115 T CB 0.860 69.905 68.868 0.294 0.000 0.954 115 T HN 0.442 nan 8.240 nan 0.000 0.438 116 L N 4.135 125.324 121.223 -0.057 0.000 2.296 116 L HA 0.721 5.061 4.340 -0.001 0.000 0.286 116 L C -1.565 175.175 176.870 -0.217 0.000 1.023 116 L CA -0.514 54.298 54.840 -0.046 0.000 0.812 116 L CB 0.257 42.289 42.059 -0.045 0.000 1.223 116 L HN 0.498 nan 8.230 nan 0.000 0.421 117 F N 4.315 124.295 119.950 0.050 0.000 2.404 117 F HA 0.698 5.224 4.527 -0.000 0.000 0.354 117 F C 0.704 176.522 175.800 0.031 0.000 1.122 117 F CA 0.166 58.173 58.000 0.012 0.000 1.080 117 F CB 1.745 40.858 39.000 0.189 0.000 1.131 117 F HN 0.661 nan 8.300 nan 0.000 0.471 118 S N 1.566 117.324 115.700 0.097 0.000 2.819 118 S HA 0.512 4.982 4.470 -0.001 0.000 0.299 118 S C -2.013 172.821 174.600 0.390 0.000 1.192 118 S CA -0.547 57.769 58.200 0.193 0.000 0.847 118 S CB 1.117 64.365 63.200 0.080 0.000 1.224 118 S HN 0.676 nan 8.310 nan 0.000 0.537 119 H N 0.745 120.007 119.070 0.319 0.000 2.572 119 H HA 0.574 5.130 4.556 -0.000 0.000 0.359 119 H C 1.152 176.579 175.328 0.165 0.000 1.134 119 H CA -0.549 55.696 56.048 0.328 0.000 1.187 119 H CB 1.010 30.840 29.762 0.113 0.000 1.597 119 H HN 0.444 nan 8.280 nan 0.000 0.524 120 R N 1.998 122.087 120.500 -0.686 0.000 2.257 120 R HA -0.125 4.215 4.340 -0.001 0.000 0.265 120 R C 0.003 175.977 176.300 -0.543 0.000 1.191 120 R CA 1.667 57.254 56.100 -0.855 0.000 1.010 120 R CB -0.464 29.337 30.300 -0.830 0.000 0.883 120 R HN 0.535 nan 8.270 nan 0.000 0.473 121 S N -1.354 114.073 115.700 -0.455 0.000 2.949 121 S HA 0.352 4.822 4.470 -0.001 0.000 0.246 121 S C -0.695 173.631 174.600 -0.457 0.000 0.899 121 S CA -0.253 57.690 58.200 -0.428 0.000 1.091 121 S CB 1.310 64.394 63.200 -0.194 0.000 1.199 121 S HN 0.344 nan 8.310 nan 0.000 0.507 122 A N 2.478 125.010 122.820 -0.480 0.000 2.350 122 A HA 0.551 4.871 4.320 -0.001 0.000 0.293 122 A C -1.581 175.665 177.584 -0.562 0.000 1.231 122 A CA -1.346 50.467 52.037 -0.372 0.000 0.883 122 A CB 0.156 19.072 19.000 -0.140 0.000 1.133 122 A HN 0.161 nan 8.150 nan 0.000 0.533 123 P HA -0.176 nan 4.420 nan 0.000 0.217 123 P C 1.041 178.139 177.300 -0.335 0.000 1.151 123 P CA 1.353 64.028 63.100 -0.709 0.000 0.849 123 P CB 0.212 30.799 31.700 -1.854 0.000 0.787 124 N N -1.160 117.476 118.700 -0.107 0.000 2.354 124 N HA -0.033 4.707 4.740 -0.001 0.000 0.179 124 N C 1.904 177.455 175.510 0.069 0.000 1.021 124 N CA 1.339 54.466 53.050 0.129 0.000 0.887 124 N CB -0.837 37.800 38.487 0.250 0.000 0.974 124 N HN 0.173 nan 8.380 nan 0.000 0.437 125 G N -0.383 108.410 108.800 -0.011 0.000 2.421 125 G HA2 -0.121 3.838 3.960 -0.001 0.000 0.217 125 G HA3 -0.121 3.838 3.960 -0.001 0.000 0.217 125 G C 1.371 176.331 174.900 0.101 0.000 1.143 125 G CA -0.028 45.084 45.100 0.019 0.000 0.784 125 G HN 0.269 nan 8.290 nan 0.000 0.541 126 F N 0.621 120.570 119.950 -0.001 0.000 2.234 126 F HA 0.042 4.568 4.527 -0.001 0.000 0.299 126 F C 2.807 178.591 175.800 -0.027 0.000 1.087 126 F CA 0.653 58.644 58.000 -0.015 0.000 1.340 126 F CB 0.109 39.075 39.000 -0.058 0.000 1.031 126 F HN 0.065 nan 8.300 nan 0.000 0.500 127 K N 0.305 120.807 120.400 0.170 0.000 2.009 127 K HA -0.180 4.140 4.320 -0.001 0.000 0.210 127 K C 1.865 178.484 176.600 0.032 0.000 1.049 127 K CA 1.626 57.969 56.287 0.094 0.000 0.929 127 K CB -0.396 32.164 32.500 0.100 0.000 0.714 127 K HN 0.069 nan 8.250 nan 0.000 0.440 128 V N 0.982 120.905 119.914 0.015 0.000 2.358 128 V HA -0.231 3.889 4.120 -0.001 0.000 0.246 128 V C 2.308 178.311 176.094 -0.153 0.000 1.047 128 V CA 1.928 64.187 62.300 -0.069 0.000 1.035 128 V CB -0.724 31.056 31.823 -0.070 0.000 0.658 128 V HN 0.371 nan 8.190 nan 0.000 0.452 129 A N 0.134 122.901 122.820 -0.089 0.000 1.908 129 A HA -0.217 4.103 4.320 -0.001 0.000 0.218 129 A C 2.208 179.745 177.584 -0.077 0.000 1.181 129 A CA 2.135 54.090 52.037 -0.136 0.000 0.627 129 A CB -0.591 18.503 19.000 0.155 0.000 0.818 129 A HN 0.498 nan 8.150 nan 0.000 0.445 130 I N -0.471 120.086 120.570 -0.023 0.000 2.099 130 I HA -0.260 3.910 4.170 -0.001 0.000 0.239 130 I C 2.409 178.483 176.117 -0.072 0.000 1.066 130 I CA 1.635 62.913 61.300 -0.036 0.000 1.324 130 I CB -0.449 37.532 38.000 -0.031 0.000 1.037 130 I HN 0.185 nan 8.210 nan 0.000 0.401 131 V N 0.441 120.302 119.914 -0.089 0.000 2.332 131 V HA -0.291 3.829 4.120 -0.001 0.000 0.248 131 V C 2.403 178.422 176.094 -0.126 0.000 1.055 131 V CA 1.489 63.722 62.300 -0.111 0.000 1.038 131 V CB -0.649 31.114 31.823 -0.099 0.000 0.651 131 V HN 0.310 nan 8.190 nan 0.000 0.450 132 L N 0.160 121.286 121.223 -0.160 0.000 2.012 132 L HA -0.159 4.181 4.340 -0.001 0.000 0.210 132 L C 2.634 179.487 176.870 -0.028 0.000 1.073 132 L CA 2.131 56.884 54.840 -0.145 0.000 0.748 132 L CB -1.063 40.666 42.059 -0.550 0.000 0.891 132 L HN 0.306 nan 8.230 nan 0.000 0.431 133 S N -1.035 114.679 115.700 0.025 0.000 2.368 133 S HA -0.206 4.264 4.470 -0.001 0.000 0.225 133 S C 1.850 176.422 174.600 -0.045 0.000 1.030 133 S CA 1.243 59.502 58.200 0.097 0.000 0.999 133 S CB -0.181 63.095 63.200 0.128 0.000 0.844 133 S HN 0.432 nan 8.310 nan 0.000 0.459 134 E N 0.938 121.077 120.200 -0.102 0.000 2.268 134 E HA 0.014 4.363 4.350 -0.001 0.000 0.195 134 E C 1.269 177.703 176.600 -0.276 0.000 0.995 134 E CA 0.692 56.995 56.400 -0.161 0.000 0.836 134 E CB -0.102 29.500 29.700 -0.163 0.000 0.763 134 E HN 0.455 nan 8.360 nan 0.000 0.491 135 L N -1.625 119.383 121.223 -0.358 0.000 2.640 135 L HA 0.321 4.660 4.340 -0.001 0.000 0.230 135 L C 1.264 177.762 176.870 -0.620 0.000 1.123 135 L CA 0.220 54.666 54.840 -0.656 0.000 0.900 135 L CB 0.264 41.832 42.059 -0.820 0.000 1.146 135 L HN 0.301 nan 8.230 nan 0.000 0.484 136 G N 0.357 108.948 108.800 -0.349 0.000 2.153 136 G HA2 -0.314 3.645 3.960 -0.001 0.000 0.252 136 G HA3 -0.314 3.645 3.960 -0.001 0.000 0.252 136 G C 0.160 174.870 174.900 -0.318 0.000 0.994 136 G CA -0.129 44.811 45.100 -0.266 0.000 0.698 136 G HN 0.261 nan 8.290 nan 0.000 0.521 137 F N 0.816 120.704 119.950 -0.103 0.000 2.389 137 F HA 0.474 5.001 4.527 -0.001 0.000 0.337 137 F C 1.243 177.036 175.800 -0.012 0.000 1.112 137 F CA -0.943 57.014 58.000 -0.071 0.000 1.192 137 F CB 0.775 39.683 39.000 -0.154 0.000 1.185 137 F HN 0.056 nan 8.300 nan 0.000 0.552 138 H N 2.299 121.702 119.070 0.554 0.000 2.489 138 H HA 0.284 4.839 4.556 -0.000 0.000 0.322 138 H C -0.994 174.630 175.328 0.493 0.000 1.091 138 H CA -0.384 55.892 56.048 0.379 0.000 1.291 138 H CB 1.069 30.974 29.762 0.238 0.000 1.436 138 H HN 0.641 nan 8.280 nan 0.000 0.480 139 Y N 0.168 120.654 120.300 0.310 0.000 2.571 139 Y HA 0.403 4.953 4.550 -0.000 0.000 0.341 139 Y C -0.944 175.031 175.900 0.125 0.000 1.076 139 Y CA -1.249 56.990 58.100 0.231 0.000 1.029 139 Y CB 1.133 39.699 38.460 0.176 0.000 1.308 139 Y HN 0.317 nan 8.280 nan 0.000 0.461 140 N N 0.705 119.537 118.700 0.219 0.000 2.482 140 N HA 0.604 5.343 4.740 -0.001 0.000 0.279 140 N C -1.188 174.338 175.510 0.026 0.000 1.182 140 N CA -0.498 52.576 53.050 0.040 0.000 0.969 140 N CB 1.882 40.386 38.487 0.028 0.000 1.201 140 N HN 0.765 nan 8.380 nan 0.000 0.523 141 T N 0.842 115.307 114.554 -0.147 0.000 2.937 141 T HA 0.492 4.842 4.350 -0.001 0.000 0.297 141 T C -0.082 174.286 174.700 -0.554 0.000 0.991 141 T CA -0.413 61.483 62.100 -0.340 0.000 0.990 141 T CB 0.737 69.394 68.868 -0.351 0.000 0.991 141 T HN 0.250 nan 8.240 nan 0.000 0.440 142 I N 3.633 123.797 120.570 -0.676 0.000 2.354 142 I HA 0.411 4.581 4.170 -0.001 0.000 0.286 142 I C -0.820 175.024 176.117 -0.456 0.000 1.007 142 I CA -0.752 60.210 61.300 -0.563 0.000 1.167 142 I CB 0.963 38.531 38.000 -0.720 0.000 1.320 142 I HN 0.548 nan 8.210 nan 0.000 0.458 143 F N 6.553 126.457 119.950 -0.077 0.000 2.411 143 F HA 0.402 4.929 4.527 -0.001 0.000 0.355 143 F C 0.220 176.005 175.800 -0.025 0.000 1.117 143 F CA -0.582 57.400 58.000 -0.029 0.000 1.139 143 F CB 0.811 39.773 39.000 -0.063 0.000 1.120 143 F HN 0.175 nan 8.300 nan 0.000 0.493 144 L N 3.213 124.523 121.223 0.146 0.000 2.305 144 L HA 0.263 4.603 4.340 -0.001 0.000 0.281 144 L C -0.108 176.807 176.870 0.076 0.000 1.085 144 L CA -0.596 54.206 54.840 -0.063 0.000 0.813 144 L CB 0.672 42.460 42.059 -0.452 0.000 1.157 144 L HN 0.476 nan 8.230 nan 0.000 0.436 145 D N 2.216 122.634 120.400 0.030 0.000 2.422 145 D HA 0.130 4.769 4.640 -0.001 0.000 0.227 145 D C 0.736 177.062 176.300 0.042 0.000 1.190 145 D CA -0.159 53.921 54.000 0.133 0.000 0.905 145 D CB 0.577 41.424 40.800 0.078 0.000 1.034 145 D HN 0.247 nan 8.370 nan 0.000 0.507 146 F N 2.158 122.059 119.950 -0.081 0.000 2.161 146 F HA -0.136 4.390 4.527 -0.001 0.000 0.300 146 F C 2.109 177.821 175.800 -0.147 0.000 1.089 146 F CA 0.968 58.785 58.000 -0.304 0.000 1.282 146 F CB -0.585 38.057 39.000 -0.597 0.000 1.010 146 F HN 0.448 nan 8.300 nan 0.000 0.485 147 N N 0.188 118.949 118.700 0.102 0.000 2.348 147 N HA -0.148 4.592 4.740 -0.001 0.000 0.185 147 N C 1.190 176.737 175.510 0.062 0.000 1.019 147 N CA 0.629 53.717 53.050 0.064 0.000 0.880 147 N CB -0.208 38.312 38.487 0.056 0.000 0.965 147 N HN 0.277 nan 8.380 nan 0.000 0.437 148 L N -0.265 120.993 121.223 0.058 0.000 2.700 148 L HA 0.261 4.601 4.340 -0.001 0.000 0.234 148 L C 0.799 177.699 176.870 0.050 0.000 1.156 148 L CA -0.366 54.500 54.840 0.043 0.000 0.946 148 L CB 0.022 42.097 42.059 0.027 0.000 1.216 148 L HN 0.047 nan 8.230 nan 0.000 0.493 149 G N 1.342 110.208 108.800 0.110 0.000 2.371 149 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.299 149 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.299 149 G C 0.548 175.483 174.900 0.058 0.000 1.014 149 G CA 0.481 45.687 45.100 0.176 0.000 1.097 149 G HN 0.610 nan 8.290 nan 0.000 0.512 150 E N -0.531 119.678 120.200 0.015 0.000 2.447 150 E HA -0.025 4.325 4.350 -0.001 0.000 0.195 150 E C 1.888 178.347 176.600 -0.236 0.000 1.028 150 E CA 0.515 56.842 56.400 -0.121 0.000 0.876 150 E CB 0.008 29.613 29.700 -0.159 0.000 0.885 150 E HN 0.890 nan 8.360 nan 0.000 0.500 151 H N -0.080 118.698 119.070 -0.487 0.000 2.539 151 H HA 0.209 4.765 4.556 -0.001 0.000 0.267 151 H C 1.260 176.556 175.328 -0.054 0.000 0.982 151 H CA 0.183 55.962 56.048 -0.449 0.000 1.146 151 H CB 0.009 29.384 29.762 -0.643 0.000 1.382 151 H HN 0.015 nan 8.280 nan 0.000 0.577 152 R N 0.383 120.608 120.500 -0.460 0.000 2.365 152 R HA 0.389 4.728 4.340 -0.001 0.000 0.223 152 R C 0.544 176.747 176.300 -0.163 0.000 0.899 152 R CA 0.301 56.185 56.100 -0.361 0.000 1.059 152 R CB 0.800 30.851 30.300 -0.415 0.000 1.086 152 R HN 0.192 nan 8.270 nan 0.000 0.522 153 A N 2.406 125.164 122.820 -0.104 0.000 2.524 153 A HA 0.148 4.468 4.320 -0.001 0.000 0.250 153 A C -1.660 175.889 177.584 -0.058 0.000 1.078 153 A CA -1.030 50.971 52.037 -0.060 0.000 0.761 153 A CB 0.182 19.163 19.000 -0.032 0.000 1.012 153 A HN -0.029 nan 8.150 nan 0.000 0.500 154 P HA -0.253 nan 4.420 nan 0.000 0.218 154 P C 1.229 178.439 177.300 -0.150 0.000 1.150 154 P CA 1.788 64.822 63.100 -0.112 0.000 0.841 154 P CB 0.171 31.817 31.700 -0.091 0.000 0.784 155 E N -1.652 118.474 120.200 -0.124 0.000 2.347 155 E HA -0.152 4.197 4.350 -0.001 0.000 0.196 155 E C 1.643 178.050 176.600 -0.322 0.000 1.008 155 E CA 0.921 57.188 56.400 -0.221 0.000 0.852 155 E CB -0.995 28.651 29.700 -0.090 0.000 0.783 155 E HN 0.321 nan 8.360 nan 0.000 0.505 156 F N 2.072 121.818 119.950 -0.341 0.000 2.559 156 F HA 0.048 4.575 4.527 -0.000 0.000 0.286 156 F C 2.025 177.609 175.800 -0.360 0.000 1.108 156 F CA 0.603 58.368 58.000 -0.391 0.000 1.436 156 F CB 0.203 39.005 39.000 -0.328 0.000 1.130 156 F HN -0.088 nan 8.300 nan 0.000 0.584 157 V N -2.001 117.706 119.914 -0.344 0.000 3.305 157 V HA -0.049 4.070 4.120 -0.001 0.000 0.269 157 V C 1.675 177.491 176.094 -0.463 0.000 1.157 157 V CA 1.867 63.915 62.300 -0.420 0.000 1.157 157 V CB -1.160 30.506 31.823 -0.262 0.000 0.772 157 V HN 0.269 nan 8.190 nan 0.000 0.498 158 S N -0.063 115.371 115.700 -0.443 0.000 2.501 158 S HA 0.159 4.629 4.470 -0.001 0.000 0.220 158 S C 1.620 175.958 174.600 -0.436 0.000 0.997 158 S CA 1.021 58.989 58.200 -0.387 0.000 0.919 158 S CB 0.624 63.617 63.200 -0.345 0.000 0.778 158 S HN 0.521 nan 8.310 nan 0.000 0.523 159 V N 1.452 121.009 119.914 -0.594 0.000 3.590 159 V HA 0.265 4.385 4.120 -0.001 0.000 0.265 159 V C 0.404 176.091 176.094 -0.678 0.000 1.239 159 V CA 0.338 62.312 62.300 -0.543 0.000 1.117 159 V CB -0.498 30.981 31.823 -0.572 0.000 0.818 159 V HN 0.529 nan 8.190 nan 0.000 0.451 160 N N 0.120 118.262 118.700 -0.931 0.000 3.261 160 N HA 0.098 4.837 4.740 -0.001 0.000 0.227 160 N C -2.450 172.502 175.510 -0.931 0.000 1.338 160 N CA -0.554 51.853 53.050 -1.071 0.000 0.833 160 N CB 2.020 40.014 38.487 -0.822 0.000 1.606 160 N HN -0.137 nan 8.380 nan 0.000 0.649 161 P HA -0.173 nan 4.420 nan 0.000 0.219 161 P C 0.537 177.553 177.300 -0.474 0.000 1.146 161 P CA 1.194 63.920 63.100 -0.624 0.000 0.808 161 P CB 0.122 31.479 31.700 -0.572 0.000 0.779 162 N N -0.033 118.337 118.700 -0.551 0.000 2.515 162 N HA -0.005 4.735 4.740 -0.001 0.000 0.185 162 N C 0.352 175.808 175.510 -0.090 0.000 1.109 162 N CA 0.609 53.521 53.050 -0.231 0.000 0.903 162 N CB -0.252 38.181 38.487 -0.089 0.000 0.969 162 N HN -0.112 nan 8.380 nan 0.000 0.450 163 A N 0.706 123.441 122.820 -0.143 0.000 2.687 163 A HA -0.197 4.123 4.320 -0.001 0.000 0.299 163 A C -0.355 177.436 177.584 0.345 0.000 1.497 163 A CA 1.006 53.089 52.037 0.077 0.000 0.751 163 A CB -1.155 17.840 19.000 -0.008 0.000 1.048 163 A HN 0.396 nan 8.150 nan 0.000 0.464 164 R N -1.491 119.232 120.500 0.371 0.000 2.817 164 R HA 0.713 5.053 4.340 -0.001 0.000 0.268 164 R C -0.087 176.517 176.300 0.508 0.000 1.027 164 R CA -0.008 56.366 56.100 0.456 0.000 0.928 164 R CB 1.543 32.014 30.300 0.286 0.000 1.228 164 R HN 0.903 nan 8.270 nan 0.000 0.469 165 V N -0.820 119.390 119.914 0.493 0.000 2.850 165 V HA 0.721 4.840 4.120 -0.001 0.000 0.315 165 V C -2.062 174.205 176.094 0.289 0.000 1.064 165 V CA -1.799 60.761 62.300 0.433 0.000 0.979 165 V CB 1.528 33.624 31.823 0.455 0.000 1.039 165 V HN 0.637 nan 8.190 nan 0.000 0.452 166 P HA 0.735 nan 4.420 nan 0.000 0.280 166 P C -0.963 176.531 177.300 0.323 0.000 1.272 166 P CA -0.547 62.718 63.100 0.276 0.000 0.819 166 P CB 1.981 33.785 31.700 0.174 0.000 1.122 167 A N 0.682 123.733 122.820 0.385 0.000 2.488 167 A HA 0.629 4.948 4.320 -0.001 0.000 0.298 167 A C -1.743 176.078 177.584 0.395 0.000 1.044 167 A CA -0.565 51.699 52.037 0.378 0.000 0.693 167 A CB 1.193 20.419 19.000 0.376 0.000 1.272 167 A HN 0.487 nan 8.150 nan 0.000 0.402 168 L N 2.928 124.309 121.223 0.263 0.000 2.362 168 L HA 0.684 5.024 4.340 -0.001 0.000 0.275 168 L C -1.317 175.662 176.870 0.180 0.000 0.998 168 L CA -0.450 54.513 54.840 0.205 0.000 0.820 168 L CB 1.583 43.688 42.059 0.077 0.000 1.270 168 L HN 0.568 nan 8.230 nan 0.000 0.415 169 I N 4.154 124.828 120.570 0.172 0.000 2.328 169 I HA 0.244 4.414 4.170 -0.001 0.000 0.287 169 I C -0.221 175.740 176.117 -0.259 0.000 1.012 169 I CA -0.390 60.927 61.300 0.028 0.000 1.195 169 I CB 1.044 39.108 38.000 0.108 0.000 1.350 169 I HN 0.570 nan 8.210 nan 0.000 0.464 170 D N 6.557 126.855 120.400 -0.169 0.000 2.453 170 D HA 0.045 4.685 4.640 -0.001 0.000 0.223 170 D C 1.293 177.404 176.300 -0.315 0.000 1.183 170 D CA -0.110 53.729 54.000 -0.268 0.000 0.933 170 D CB 0.501 41.296 40.800 -0.009 0.000 1.038 170 D HN 0.339 nan 8.370 nan 0.000 0.513 171 H N 2.591 121.513 119.070 -0.247 0.000 2.352 171 H HA -0.108 4.448 4.556 -0.000 0.000 0.299 171 H C 1.926 177.155 175.328 -0.166 0.000 1.097 171 H CA 1.415 57.356 56.048 -0.179 0.000 1.311 171 H CB -0.337 29.317 29.762 -0.181 0.000 1.377 171 H HN 0.561 nan 8.280 nan 0.000 0.504 172 G N 0.208 108.929 108.800 -0.132 0.000 2.479 172 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.220 172 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.220 172 G C 1.151 176.025 174.900 -0.044 0.000 1.115 172 G CA 0.280 45.327 45.100 -0.088 0.000 0.757 172 G HN 0.299 nan 8.290 nan 0.000 0.560 173 M N 0.960 120.535 119.600 -0.041 0.000 3.252 173 M HA 0.214 4.694 4.480 -0.001 0.000 0.252 173 M C 0.114 176.422 176.300 0.013 0.000 1.162 173 M CA -0.262 55.042 55.300 0.006 0.000 1.063 173 M CB 0.551 33.181 32.600 0.051 0.000 1.238 173 M HN -0.008 nan 8.290 nan 0.000 0.564 174 D N 2.019 122.427 120.400 0.013 0.000 2.800 174 D HA -0.231 4.409 4.640 -0.001 0.000 0.232 174 D C -0.526 175.801 176.300 0.043 0.000 1.137 174 D CA 1.010 55.024 54.000 0.024 0.000 0.718 174 D CB -1.346 39.468 40.800 0.023 0.000 1.084 174 D HN 0.832 nan 8.370 nan 0.000 0.432 175 N N -1.779 116.954 118.700 0.054 0.000 2.740 175 N HA -0.269 4.470 4.740 -0.001 0.000 0.248 175 N C 0.051 175.607 175.510 0.076 0.000 1.062 175 N CA 0.488 53.594 53.050 0.094 0.000 0.704 175 N CB -0.724 37.855 38.487 0.154 0.000 0.968 175 N HN 0.400 nan 8.380 nan 0.000 0.547 176 L N 0.643 121.879 121.223 0.023 0.000 2.490 176 L HA 0.202 4.541 4.340 -0.001 0.000 0.274 176 L C -0.066 176.812 176.870 0.014 0.000 1.201 176 L CA 0.564 55.411 54.840 0.012 0.000 0.869 176 L CB 0.955 43.000 42.059 -0.022 0.000 1.123 176 L HN 0.103 nan 8.230 nan 0.000 0.484 177 S N 6.214 121.944 115.700 0.050 0.000 2.448 177 S HA 0.600 5.070 4.470 -0.001 0.000 0.320 177 S C -0.424 174.237 174.600 0.101 0.000 1.071 177 S CA -0.446 57.813 58.200 0.098 0.000 1.113 177 S CB 0.460 63.729 63.200 0.115 0.000 0.972 177 S HN 0.426 nan 8.310 nan 0.000 0.465 178 I N 3.783 124.362 120.570 0.016 0.000 2.359 178 I HA 0.377 4.547 4.170 -0.001 0.000 0.294 178 I C 0.736 176.899 176.117 0.075 0.000 0.987 178 I CA -0.459 60.794 61.300 -0.078 0.000 1.225 178 I CB 0.743 38.607 38.000 -0.227 0.000 1.366 178 I HN 0.835 nan 8.210 nan 0.000 0.466 179 W N 3.268 124.535 121.300 -0.056 0.000 2.714 179 W HA 0.441 5.100 4.660 -0.001 0.000 0.353 179 W C -0.280 176.235 176.519 -0.006 0.000 0.999 179 W CA -0.189 57.135 57.345 -0.035 0.000 1.629 179 W CB 0.149 29.556 29.460 -0.088 0.000 1.106 179 W HN 0.326 nan 8.180 nan 0.000 0.545 180 E N 1.720 121.821 120.200 -0.165 0.000 2.171 180 E HA 0.115 4.465 4.350 -0.001 0.000 0.271 180 E C 1.271 177.827 176.600 -0.073 0.000 0.916 180 E CA 0.162 56.507 56.400 -0.093 0.000 0.774 180 E CB 2.487 32.029 29.700 -0.262 0.000 1.128 180 E HN -0.031 nan 8.360 nan 0.000 0.403 181 S N 2.108 117.808 115.700 0.000 0.000 2.392 181 S HA -0.218 4.252 4.470 -0.001 0.000 0.232 181 S C 1.780 176.334 174.600 -0.076 0.000 1.041 181 S CA 1.665 59.862 58.200 -0.005 0.000 1.026 181 S CB -0.366 62.865 63.200 0.051 0.000 0.845 181 S HN 0.621 nan 8.310 nan 0.000 0.465 182 G N 1.350 110.069 108.800 -0.135 0.000 2.404 182 G HA2 0.120 4.080 3.960 -0.001 0.000 0.215 182 G HA3 0.120 4.080 3.960 -0.001 0.000 0.215 182 G C 1.725 176.491 174.900 -0.222 0.000 1.174 182 G CA 0.865 45.831 45.100 -0.224 0.000 0.780 182 G HN 0.860 nan 8.290 nan 0.000 0.537 183 A N 0.590 123.278 122.820 -0.219 0.000 1.969 183 A HA 0.100 4.420 4.320 -0.001 0.000 0.218 183 A C 2.376 179.877 177.584 -0.138 0.000 1.169 183 A CA 1.116 53.033 52.037 -0.201 0.000 0.635 183 A CB -0.309 18.521 19.000 -0.284 0.000 0.810 183 A HN 0.388 nan 8.150 nan 0.000 0.445 184 I N -0.208 120.289 120.570 -0.121 0.000 2.226 184 I HA -0.253 3.917 4.170 -0.001 0.000 0.245 184 I C 2.305 178.383 176.117 -0.065 0.000 1.100 184 I CA 1.007 62.263 61.300 -0.073 0.000 1.374 184 I CB -0.320 37.647 38.000 -0.054 0.000 1.057 184 I HN 0.294 nan 8.210 nan 0.000 0.413 185 L N 0.106 121.268 121.223 -0.103 0.000 2.046 185 L HA -0.214 4.125 4.340 -0.001 0.000 0.208 185 L C 2.551 179.301 176.870 -0.201 0.000 1.077 185 L CA 1.401 56.163 54.840 -0.129 0.000 0.747 185 L CB -0.594 41.392 42.059 -0.120 0.000 0.896 185 L HN 0.290 nan 8.230 nan 0.000 0.432 186 L N -1.032 120.057 121.223 -0.224 0.000 2.093 186 L HA -0.242 4.097 4.340 -0.001 0.000 0.208 186 L C 2.773 179.494 176.870 -0.248 0.000 1.085 186 L CA 1.046 55.686 54.840 -0.333 0.000 0.755 186 L CB -0.770 41.145 42.059 -0.241 0.000 0.904 186 L HN 0.396 nan 8.230 nan 0.000 0.435 187 H N 0.658 119.609 119.070 -0.198 0.000 2.321 187 H HA -0.139 4.417 4.556 -0.001 0.000 0.300 187 H C 2.268 177.527 175.328 -0.116 0.000 1.087 187 H CA 1.661 57.629 56.048 -0.133 0.000 1.319 187 H CB 0.148 29.849 29.762 -0.101 0.000 1.379 187 H HN 0.269 nan 8.280 nan 0.000 0.501 188 L N 0.793 121.966 121.223 -0.083 0.000 2.027 188 L HA -0.159 4.181 4.340 -0.001 0.000 0.206 188 L C 3.083 179.957 176.870 0.007 0.000 1.074 188 L CA 1.353 56.164 54.840 -0.049 0.000 0.745 188 L CB -0.511 41.546 42.059 -0.003 0.000 0.898 188 L HN 0.207 nan 8.230 nan 0.000 0.433 189 V N -2.835 116.982 119.914 -0.162 0.000 2.515 189 V HA -0.204 3.916 4.120 -0.001 0.000 0.250 189 V C 1.867 177.853 176.094 -0.179 0.000 1.058 189 V CA 2.168 64.341 62.300 -0.211 0.000 1.064 189 V CB -0.988 30.524 31.823 -0.518 0.000 0.675 189 V HN 0.394 nan 8.190 nan 0.000 0.461 190 N N 0.787 119.311 118.700 -0.293 0.000 2.142 190 N HA -0.119 4.621 4.740 -0.001 0.000 0.186 190 N C 1.773 177.292 175.510 0.014 0.000 1.023 190 N CA 1.485 54.474 53.050 -0.103 0.000 0.852 190 N CB -0.316 38.087 38.487 -0.139 0.000 0.998 190 N HN 0.525 nan 8.380 nan 0.000 0.424 191 K N -0.133 120.211 120.400 -0.094 0.000 2.057 191 K HA -0.132 4.188 4.320 -0.001 0.000 0.207 191 K C 1.845 178.563 176.600 0.197 0.000 1.049 191 K CA 1.129 57.388 56.287 -0.046 0.000 0.931 191 K CB -0.409 31.958 32.500 -0.221 0.000 0.714 191 K HN 0.269 nan 8.250 nan 0.000 0.440 192 Y N -0.695 119.737 120.300 0.220 0.000 2.200 192 Y HA -0.215 4.334 4.550 -0.001 0.000 0.290 192 Y C 2.042 178.043 175.900 0.169 0.000 1.137 192 Y CA 1.796 60.032 58.100 0.226 0.000 1.163 192 Y CB -0.362 38.165 38.460 0.112 0.000 0.988 192 Y HN 0.221 nan 8.280 nan 0.000 0.518 193 Y N 1.440 121.877 120.300 0.228 0.000 2.224 193 Y HA -0.232 4.318 4.550 -0.001 0.000 0.289 193 Y C 2.462 178.396 175.900 0.057 0.000 1.146 193 Y CA 2.159 60.365 58.100 0.177 0.000 1.182 193 Y CB -0.544 38.093 38.460 0.294 0.000 0.983 193 Y HN 0.141 nan 8.280 nan 0.000 0.524 194 K N 0.102 120.467 120.400 -0.059 0.000 2.148 194 K HA -0.165 4.154 4.320 -0.001 0.000 0.204 194 K C 1.800 178.299 176.600 -0.169 0.000 1.050 194 K CA 1.826 58.020 56.287 -0.155 0.000 0.942 194 K CB -0.084 32.396 32.500 -0.034 0.000 0.724 194 K HN 0.463 nan 8.250 nan 0.000 0.446 195 E N -1.085 119.030 120.200 -0.141 0.000 2.190 195 E HA -0.044 4.306 4.350 -0.001 0.000 0.191 195 E C 1.376 177.841 176.600 -0.225 0.000 0.978 195 E CA 1.060 57.373 56.400 -0.145 0.000 0.839 195 E CB 0.440 30.089 29.700 -0.084 0.000 0.787 195 E HN 0.203 nan 8.360 nan 0.000 0.473 196 T N -1.477 112.872 114.554 -0.341 0.000 3.000 196 T HA 0.149 4.498 4.350 -0.001 0.000 0.248 196 T C 1.260 175.837 174.700 -0.206 0.000 1.034 196 T CA 0.676 62.578 62.100 -0.330 0.000 1.060 196 T CB 0.747 69.245 68.868 -0.618 0.000 0.983 196 T HN 0.374 nan 8.240 nan 0.000 0.482 197 G N 2.275 110.919 108.800 -0.260 0.000 2.176 197 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.253 197 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.253 197 G C 0.064 175.012 174.900 0.079 0.000 0.979 197 G CA 0.188 45.155 45.100 -0.222 0.000 0.641 197 G HN 0.611 nan 8.290 nan 0.000 0.530 198 N N 0.976 119.788 118.700 0.187 0.000 2.446 198 N HA 0.488 5.228 4.740 -0.001 0.000 0.265 198 N C -2.424 173.406 175.510 0.532 0.000 0.975 198 N CA -1.952 51.295 53.050 0.327 0.000 0.928 198 N CB 1.956 40.589 38.487 0.243 0.000 1.160 198 N HN -0.005 nan 8.380 nan 0.000 0.495 199 P HA 0.023 nan 4.420 nan 0.000 0.232 199 P C -0.042 177.388 177.300 0.217 0.000 1.738 199 P CA 0.012 63.271 63.100 0.265 0.000 0.948 199 P CB -0.117 31.505 31.700 -0.130 0.000 1.943 200 L N 2.337 123.699 121.223 0.232 0.000 2.559 200 L HA -0.022 4.317 4.340 -0.001 0.000 0.274 200 L C 1.396 178.247 176.870 -0.032 0.000 1.205 200 L CA 0.232 55.069 54.840 -0.005 0.000 0.907 200 L CB -0.169 41.714 42.059 -0.295 0.000 1.153 200 L HN 0.271 nan 8.230 nan 0.000 0.490 201 L N 3.858 125.047 121.223 -0.056 0.000 4.429 201 L HA -0.307 4.033 4.340 -0.001 0.000 0.422 201 L C 0.185 177.146 176.870 0.151 0.000 1.149 201 L CA 0.796 55.611 54.840 -0.042 0.000 0.972 201 L CB -1.803 40.190 42.059 -0.110 0.000 2.059 201 L HN 0.780 nan 8.230 nan 0.000 0.870 202 W N -1.034 120.205 121.300 -0.101 0.000 3.690 202 W HA 0.606 5.266 4.660 -0.001 0.000 0.395 202 W C -0.581 175.875 176.519 -0.105 0.000 1.113 202 W CA 0.196 57.490 57.345 -0.084 0.000 1.158 202 W CB 1.609 31.025 29.460 -0.074 0.000 1.555 202 W HN -0.183 nan 8.180 nan 0.000 0.628 203 S N 0.320 115.601 115.700 -0.699 0.000 2.552 203 S HA 0.123 4.593 4.470 -0.001 0.000 0.272 203 S C -0.282 173.772 174.600 -0.911 0.000 1.150 203 S CA -0.075 57.723 58.200 -0.671 0.000 0.849 203 S CB 1.177 64.038 63.200 -0.565 0.000 1.113 203 S HN 0.509 nan 8.310 nan 0.000 0.458 204 D N 1.444 121.502 120.400 -0.569 0.000 2.346 204 D HA 0.086 4.726 4.640 -0.001 0.000 0.206 204 D C 0.240 176.350 176.300 -0.316 0.000 1.001 204 D CA 0.117 53.813 54.000 -0.507 0.000 0.871 204 D CB -0.274 40.379 40.800 -0.244 0.000 0.943 204 D HN 0.499 nan 8.370 nan 0.000 0.518 205 D N 0.181 120.401 120.400 -0.300 0.000 2.308 205 D HA 0.048 4.688 4.640 -0.001 0.000 0.251 205 D C 1.155 177.312 176.300 -0.240 0.000 1.127 205 D CA -0.602 53.275 54.000 -0.204 0.000 0.876 205 D CB 1.179 41.886 40.800 -0.155 0.000 1.176 205 D HN -0.154 nan 8.370 nan 0.000 0.446 206 L N 4.868 126.000 121.223 -0.151 0.000 2.046 206 L HA -0.034 4.305 4.340 -0.001 0.000 0.208 206 L C 1.986 178.791 176.870 -0.108 0.000 1.077 206 L CA 2.304 57.072 54.840 -0.120 0.000 0.747 206 L CB -0.928 41.099 42.059 -0.053 0.000 0.896 206 L HN 0.627 nan 8.230 nan 0.000 0.432 207 A N -0.869 121.899 122.820 -0.087 0.000 1.902 207 A HA -0.225 4.094 4.320 -0.001 0.000 0.217 207 A C 1.998 179.538 177.584 -0.072 0.000 1.181 207 A CA 1.893 53.894 52.037 -0.060 0.000 0.623 207 A CB -0.826 18.147 19.000 -0.045 0.000 0.818 207 A HN 0.514 nan 8.150 nan 0.000 0.443 208 D N -0.355 119.970 120.400 -0.125 0.000 2.117 208 D HA -0.153 4.486 4.640 -0.001 0.000 0.197 208 D C 2.213 178.397 176.300 -0.195 0.000 0.987 208 D CA 1.472 55.386 54.000 -0.143 0.000 0.829 208 D CB -0.471 40.202 40.800 -0.212 0.000 0.961 208 D HN 0.619 nan 8.370 nan 0.000 0.460 209 Q N 0.287 119.873 119.800 -0.358 0.000 2.096 209 Q HA -0.140 4.199 4.340 -0.001 0.000 0.204 209 Q C 2.277 178.267 176.000 -0.017 0.000 0.982 209 Q CA 1.775 57.313 55.803 -0.443 0.000 0.850 209 Q CB -0.187 28.256 28.738 -0.491 0.000 0.901 209 Q HN 0.327 nan 8.270 nan 0.000 0.422 210 S N 0.191 115.894 115.700 0.005 0.000 2.402 210 S HA -0.144 4.326 4.470 -0.001 0.000 0.229 210 S C 1.864 176.528 174.600 0.107 0.000 1.021 210 S CA 0.686 58.931 58.200 0.075 0.000 0.974 210 S CB -0.031 63.187 63.200 0.031 0.000 0.800 210 S HN 0.228 nan 8.310 nan 0.000 0.484 211 Q N 1.209 121.069 119.800 0.099 0.000 2.083 211 Q HA 0.189 4.529 4.340 -0.001 0.000 0.198 211 Q C 2.343 178.544 176.000 0.335 0.000 0.969 211 Q CA 1.139 57.050 55.803 0.179 0.000 0.838 211 Q CB -0.601 28.244 28.738 0.178 0.000 0.900 211 Q HN 0.639 nan 8.270 nan 0.000 0.436 212 I N 1.124 121.867 120.570 0.288 0.000 2.286 212 I HA -0.301 3.869 4.170 -0.001 0.000 0.248 212 I C 1.823 178.193 176.117 0.421 0.000 1.115 212 I CA 1.117 62.647 61.300 0.383 0.000 1.392 212 I CB -0.327 37.898 38.000 0.374 0.000 1.065 212 I HN 0.271 nan 8.210 nan 0.000 0.418 213 N N 0.550 119.480 118.700 0.383 0.000 2.188 213 N HA -0.122 4.618 4.740 -0.001 0.000 0.184 213 N C 2.025 177.806 175.510 0.451 0.000 1.018 213 N CA 0.972 54.267 53.050 0.408 0.000 0.858 213 N CB -0.136 38.612 38.487 0.434 0.000 0.989 213 N HN 0.324 nan 8.380 nan 0.000 0.426 214 A N 0.952 123.945 122.820 0.289 0.000 1.851 214 A HA -0.172 4.148 4.320 -0.001 0.000 0.216 214 A C 1.728 179.410 177.584 0.163 0.000 1.195 214 A CA 1.308 53.422 52.037 0.128 0.000 0.622 214 A CB -1.191 17.748 19.000 -0.103 0.000 0.831 214 A HN 0.444 nan 8.150 nan 0.000 0.444 215 W N -0.782 120.684 121.300 0.277 0.000 2.363 215 W HA -0.060 4.600 4.660 0.000 0.000 0.296 215 W C 2.041 178.784 176.519 0.374 0.000 1.212 215 W CA 0.942 58.514 57.345 0.379 0.000 1.260 215 W CB -0.390 29.288 29.460 0.362 0.000 1.131 215 W HN 0.382 nan 8.180 nan 0.000 0.530 216 L N -0.884 120.613 121.223 0.457 0.000 2.056 216 L HA -0.114 4.225 4.340 -0.001 0.000 0.207 216 L C 2.036 178.931 176.870 0.040 0.000 1.078 216 L CA 1.858 56.807 54.840 0.181 0.000 0.749 216 L CB -1.105 40.987 42.059 0.055 0.000 0.901 216 L HN -0.057 nan 8.230 nan 0.000 0.433 217 F N -1.710 118.322 119.950 0.136 0.000 2.186 217 F HA -0.215 4.312 4.527 0.000 0.000 0.299 217 F C 2.232 178.095 175.800 0.104 0.000 1.090 217 F CA 1.555 59.602 58.000 0.080 0.000 1.307 217 F CB -0.496 38.544 39.000 0.066 0.000 1.019 217 F HN 0.162 nan 8.300 nan 0.000 0.489 218 F N 0.899 120.956 119.950 0.178 0.000 2.134 218 F HA -0.219 4.307 4.527 -0.001 0.000 0.299 218 F C 2.573 178.400 175.800 0.044 0.000 1.097 218 F CA 1.582 59.645 58.000 0.105 0.000 1.264 218 F CB -0.728 38.331 39.000 0.097 0.000 1.001 218 F HN -0.076 nan 8.300 nan 0.000 0.479 219 Q N 0.379 120.097 119.800 -0.138 0.000 2.020 219 Q HA -0.179 4.161 4.340 -0.001 0.000 0.202 219 Q C 2.355 178.111 176.000 -0.406 0.000 0.982 219 Q CA 2.844 58.283 55.803 -0.607 0.000 0.838 219 Q CB -0.821 27.350 28.738 -0.945 0.000 0.899 219 Q HN 0.563 nan 8.270 nan 0.000 0.423 220 T N -1.709 112.694 114.554 -0.252 0.000 2.833 220 T HA -0.079 4.270 4.350 -0.001 0.000 0.269 220 T C 1.915 176.519 174.700 -0.160 0.000 1.054 220 T CA 1.809 63.788 62.100 -0.201 0.000 1.135 220 T CB -0.302 68.469 68.868 -0.162 0.000 0.869 220 T HN 0.312 nan 8.240 nan 0.000 0.466 221 S N -0.295 115.352 115.700 -0.088 0.000 2.505 221 S HA 0.448 4.917 4.470 -0.001 0.000 0.216 221 S C 2.026 176.572 174.600 -0.090 0.000 1.018 221 S CA 0.168 58.342 58.200 -0.043 0.000 0.911 221 S CB 0.045 63.292 63.200 0.079 0.000 0.818 221 S HN 0.616 nan 8.310 nan 0.000 0.497 222 G N -0.237 108.444 108.800 -0.199 0.000 2.833 222 G HA2 0.188 4.148 3.960 -0.001 0.000 0.214 222 G HA3 0.188 4.148 3.960 -0.001 0.000 0.214 222 G C 1.062 175.735 174.900 -0.378 0.000 1.075 222 G CA -0.025 44.919 45.100 -0.260 0.000 0.799 222 G HN 0.520 nan 8.290 nan 0.000 0.541 223 H N 0.244 118.962 119.070 -0.587 0.000 2.348 223 H HA 0.274 4.830 4.556 -0.001 0.000 0.306 223 H C 2.691 177.673 175.328 -0.577 0.000 1.034 223 H CA 0.857 56.570 56.048 -0.558 0.000 1.395 223 H CB 0.309 29.696 29.762 -0.624 0.000 1.495 223 H HN 0.174 nan 8.280 nan 0.000 0.616 224 A N 1.733 124.085 122.820 -0.780 0.000 1.908 224 A HA -0.068 4.252 4.320 -0.001 0.000 0.218 224 A C -0.338 176.705 177.584 -0.902 0.000 1.181 224 A CA 1.468 52.676 52.037 -1.382 0.000 0.627 224 A CB -1.382 16.731 19.000 -1.479 0.000 0.818 224 A HN 0.416 nan 8.150 nan 0.000 0.445 225 P HA -0.146 nan 4.420 nan 0.000 0.216 225 P C 1.672 178.815 177.300 -0.261 0.000 1.153 225 P CA 1.140 64.056 63.100 -0.306 0.000 0.848 225 P CB -0.134 31.454 31.700 -0.186 0.000 0.787 226 M N -1.426 118.041 119.600 -0.222 0.000 2.117 226 M HA -0.088 4.392 4.480 -0.001 0.000 0.262 226 M C 2.222 178.461 176.300 -0.101 0.000 1.065 226 M CA 1.616 56.867 55.300 -0.082 0.000 1.114 226 M CB -1.511 31.095 32.600 0.009 0.000 1.361 226 M HN -0.021 nan 8.290 nan 0.000 0.408 227 I N -0.157 120.290 120.570 -0.205 0.000 2.226 227 I HA -0.196 3.974 4.170 -0.001 0.000 0.245 227 I C 2.593 178.725 176.117 0.025 0.000 1.100 227 I CA 1.366 62.629 61.300 -0.062 0.000 1.374 227 I CB -1.014 36.934 38.000 -0.086 0.000 1.057 227 I HN 0.330 nan 8.210 nan 0.000 0.413 228 G N 0.257 109.009 108.800 -0.079 0.000 2.442 228 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.219 228 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.219 228 G C 1.574 176.463 174.900 -0.018 0.000 1.141 228 G CA 0.498 45.609 45.100 0.019 0.000 0.763 228 G HN 0.301 nan 8.290 nan 0.000 0.554 229 Q N 0.571 120.261 119.800 -0.183 0.000 2.123 229 Q HA 0.093 4.433 4.340 -0.001 0.000 0.199 229 Q C 2.924 178.901 176.000 -0.037 0.000 0.966 229 Q CA 1.264 56.869 55.803 -0.331 0.000 0.845 229 Q CB -0.877 27.183 28.738 -1.131 0.000 0.907 229 Q HN 0.444 nan 8.270 nan 0.000 0.439 230 A N 1.168 124.025 122.820 0.062 0.000 1.908 230 A HA -0.141 4.179 4.320 -0.001 0.000 0.218 230 A C 2.283 180.013 177.584 0.244 0.000 1.181 230 A CA 1.143 53.331 52.037 0.252 0.000 0.627 230 A CB -0.769 18.376 19.000 0.240 0.000 0.818 230 A HN 0.304 nan 8.150 nan 0.000 0.445 231 L N -1.631 119.746 121.223 0.257 0.000 2.017 231 L HA -0.224 4.116 4.340 -0.001 0.000 0.208 231 L C 2.675 179.793 176.870 0.413 0.000 1.073 231 L CA 1.917 56.988 54.840 0.385 0.000 0.745 231 L CB -0.709 41.588 42.059 0.397 0.000 0.894 231 L HN 0.676 nan 8.230 nan 0.000 0.432 232 H N -0.069 119.121 119.070 0.200 0.000 2.290 232 H HA -0.209 4.347 4.556 -0.000 0.000 0.298 232 H C 2.021 177.343 175.328 -0.010 0.000 1.087 232 H CA 2.010 58.129 56.048 0.119 0.000 1.291 232 H CB -0.327 29.295 29.762 -0.232 0.000 1.369 232 H HN 0.177 nan 8.280 nan 0.000 0.492 233 F N -0.090 119.881 119.950 0.035 0.000 2.293 233 F HA -0.045 4.482 4.527 -0.001 0.000 0.300 233 F C 2.843 178.576 175.800 -0.112 0.000 1.086 233 F CA 1.257 59.218 58.000 -0.064 0.000 1.375 233 F CB -0.084 38.924 39.000 0.014 0.000 1.045 233 F HN 0.145 nan 8.300 nan 0.000 0.516 234 R N -1.353 119.135 120.500 -0.020 0.000 2.210 234 R HA -0.047 4.292 4.340 -0.001 0.000 0.203 234 R C 0.926 176.841 176.300 -0.640 0.000 1.010 234 R CA 1.258 57.162 56.100 -0.328 0.000 1.008 234 R CB -0.001 30.022 30.300 -0.460 0.000 0.923 234 R HN 0.323 nan 8.270 nan 0.000 0.469 235 Y N -2.841 117.302 120.300 -0.262 0.000 2.572 235 Y HA 0.234 4.783 4.550 -0.001 0.000 0.274 235 Y C 0.539 175.936 175.900 -0.839 0.000 1.135 235 Y CA -0.383 57.333 58.100 -0.640 0.000 1.230 235 Y CB 0.742 38.566 38.460 -1.061 0.000 1.293 235 Y HN -0.077 nan 8.280 nan 0.000 0.501 236 F N -1.782 118.134 119.950 -0.057 0.000 2.746 236 F HA 0.234 4.760 4.527 -0.001 0.000 0.320 236 F C 0.823 176.418 175.800 -0.341 0.000 1.097 236 F CA -0.523 57.395 58.000 -0.137 0.000 1.195 236 F CB -0.107 38.880 39.000 -0.022 0.000 1.056 236 F HN -0.008 nan 8.300 nan 0.000 0.562 237 H N 1.200 119.951 119.070 -0.531 0.000 2.690 237 H HA 0.044 4.600 4.556 -0.001 0.000 0.365 237 H C 1.342 176.622 175.328 -0.080 0.000 1.142 237 H CA 0.697 56.484 56.048 -0.435 0.000 1.417 237 H CB 1.546 31.105 29.762 -0.339 0.000 1.446 237 H HN 0.205 nan 8.280 nan 0.000 0.599 238 S N 2.366 117.733 115.700 -0.555 0.000 2.595 238 S HA -0.042 4.428 4.470 -0.001 0.000 0.235 238 S C 0.674 175.201 174.600 -0.122 0.000 0.974 238 S CA 0.395 58.434 58.200 -0.269 0.000 0.942 238 S CB 0.275 63.321 63.200 -0.257 0.000 0.766 238 S HN 0.669 nan 8.310 nan 0.000 0.536 239 Q N -0.164 119.635 119.800 -0.001 0.000 2.482 239 Q HA 0.393 4.733 4.340 -0.001 0.000 0.286 239 Q C -1.780 174.358 176.000 0.230 0.000 1.007 239 Q CA -0.940 54.948 55.803 0.141 0.000 0.801 239 Q CB 1.036 29.886 28.738 0.186 0.000 1.455 239 Q HN -0.012 nan 8.270 nan 0.000 0.398 240 K N 2.692 123.171 120.400 0.132 0.000 2.299 240 K HA 0.404 4.724 4.320 -0.001 0.000 0.268 240 K C -1.068 175.585 176.600 0.087 0.000 1.075 240 K CA -0.339 56.008 56.287 0.100 0.000 0.936 240 K CB 0.309 32.830 32.500 0.035 0.000 1.228 240 K HN 0.391 nan 8.250 nan 0.000 0.454 241 I N 1.980 122.608 120.570 0.097 0.000 2.354 241 I HA 0.179 4.349 4.170 -0.001 0.000 0.286 241 I C 1.237 177.337 176.117 -0.028 0.000 1.007 241 I CA -0.255 61.057 61.300 0.020 0.000 1.167 241 I CB 1.698 39.686 38.000 -0.019 0.000 1.320 241 I HN 0.582 nan 8.210 nan 0.000 0.458 242 A N 4.079 126.883 122.820 -0.027 0.000 1.933 242 A HA -0.157 4.163 4.320 -0.001 0.000 0.218 242 A C 2.304 179.849 177.584 -0.065 0.000 1.175 242 A CA 2.014 54.030 52.037 -0.035 0.000 0.628 242 A CB -0.602 18.384 19.000 -0.025 0.000 0.814 242 A HN 0.750 nan 8.150 nan 0.000 0.444 243 S N 0.164 115.811 115.700 -0.088 0.000 2.383 243 S HA 0.045 4.515 4.470 -0.001 0.000 0.227 243 S C 2.064 176.547 174.600 -0.196 0.000 1.026 243 S CA 1.274 59.403 58.200 -0.118 0.000 0.981 243 S CB -0.624 62.510 63.200 -0.109 0.000 0.818 243 S HN 0.874 nan 8.310 nan 0.000 0.472 244 A N 1.393 124.045 122.820 -0.279 0.000 1.930 244 A HA 0.114 4.434 4.320 -0.001 0.000 0.217 244 A C 2.384 179.800 177.584 -0.281 0.000 1.175 244 A CA 1.538 53.263 52.037 -0.520 0.000 0.627 244 A CB -0.965 17.395 19.000 -1.067 0.000 0.815 244 A HN 0.464 nan 8.150 nan 0.000 0.443 245 V N -0.158 119.699 119.914 -0.095 0.000 2.323 245 V HA -0.229 3.890 4.120 -0.001 0.000 0.244 245 V C 2.482 178.609 176.094 0.055 0.000 1.041 245 V CA 2.084 64.432 62.300 0.080 0.000 1.025 245 V CB -0.750 31.106 31.823 0.056 0.000 0.656 245 V HN 0.730 nan 8.190 nan 0.000 0.451 246 E N 0.549 120.738 120.200 -0.018 0.000 2.085 246 E HA -0.308 4.042 4.350 -0.001 0.000 0.194 246 E C 2.423 178.988 176.600 -0.058 0.000 0.994 246 E CA 1.696 58.084 56.400 -0.021 0.000 0.801 246 E CB -0.120 29.557 29.700 -0.039 0.000 0.743 246 E HN 0.499 nan 8.360 nan 0.000 0.453 247 R N -0.513 119.884 120.500 -0.171 0.000 2.094 247 R HA -0.224 4.115 4.340 -0.001 0.000 0.239 247 R C 2.075 178.178 176.300 -0.329 0.000 1.137 247 R CA 2.184 58.086 56.100 -0.330 0.000 0.943 247 R CB -0.475 29.463 30.300 -0.603 0.000 0.850 247 R HN 0.287 nan 8.270 nan 0.000 0.433 248 Y N 0.458 120.766 120.300 0.014 0.000 2.286 248 Y HA -0.100 4.450 4.550 -0.001 0.000 0.293 248 Y C 2.855 178.799 175.900 0.073 0.000 1.124 248 Y CA 1.491 59.623 58.100 0.053 0.000 1.178 248 Y CB -0.377 38.141 38.460 0.097 0.000 1.010 248 Y HN 0.318 nan 8.280 nan 0.000 0.536 249 T N -2.366 112.314 114.554 0.209 0.000 2.833 249 T HA -0.185 4.164 4.350 -0.001 0.000 0.269 249 T C 1.341 176.138 174.700 0.163 0.000 1.054 249 T CA 1.604 63.814 62.100 0.183 0.000 1.135 249 T CB -0.395 68.562 68.868 0.148 0.000 0.869 249 T HN 0.163 nan 8.240 nan 0.000 0.466 250 D N 1.239 121.704 120.400 0.107 0.000 2.084 250 D HA -0.062 4.578 4.640 -0.001 0.000 0.194 250 D C 2.228 178.600 176.300 0.119 0.000 0.990 250 D CA 1.381 55.439 54.000 0.097 0.000 0.826 250 D CB -0.442 40.379 40.800 0.034 0.000 0.971 250 D HN 0.473 nan 8.370 nan 0.000 0.453 251 E N 0.506 120.761 120.200 0.091 0.000 2.110 251 E HA -0.110 4.239 4.350 -0.001 0.000 0.193 251 E C 1.997 178.678 176.600 0.134 0.000 0.988 251 E CA 0.672 57.133 56.400 0.102 0.000 0.804 251 E CB -0.265 29.484 29.700 0.081 0.000 0.745 251 E HN 0.054 nan 8.360 nan 0.000 0.458 252 V N 0.590 120.596 119.914 0.153 0.000 2.427 252 V HA -0.187 3.933 4.120 -0.001 0.000 0.248 252 V C 2.500 178.750 176.094 0.260 0.000 1.051 252 V CA 2.059 64.447 62.300 0.147 0.000 1.048 252 V CB -0.467 31.462 31.823 0.176 0.000 0.666 252 V HN 0.231 nan 8.190 nan 0.000 0.456 253 R N -0.570 120.115 120.500 0.308 0.000 2.148 253 R HA -0.107 4.233 4.340 -0.001 0.000 0.227 253 R C 2.542 179.061 176.300 0.364 0.000 1.103 253 R CA 1.183 57.537 56.100 0.424 0.000 0.983 253 R CB -0.232 30.314 30.300 0.410 0.000 0.874 253 R HN 0.416 nan 8.270 nan 0.000 0.451 254 R N 0.331 120.983 120.500 0.254 0.000 2.075 254 R HA -0.086 4.254 4.340 -0.001 0.000 0.232 254 R C 2.005 178.444 176.300 0.231 0.000 1.126 254 R CA 1.172 57.407 56.100 0.225 0.000 0.963 254 R CB -0.096 30.305 30.300 0.169 0.000 0.858 254 R HN 0.038 nan 8.270 nan 0.000 0.435 255 V N 0.349 120.388 119.914 0.209 0.000 2.287 255 V HA -0.287 3.832 4.120 -0.001 0.000 0.248 255 V C 1.887 178.066 176.094 0.141 0.000 1.053 255 V CA 1.866 64.312 62.300 0.244 0.000 1.027 255 V CB -0.641 31.219 31.823 0.063 0.000 0.646 255 V HN 0.388 nan 8.190 nan 0.000 0.447 256 Y N 0.894 121.206 120.300 0.020 0.000 2.333 256 Y HA -0.114 4.436 4.550 -0.000 0.000 0.290 256 Y C 2.480 178.212 175.900 -0.280 0.000 1.144 256 Y CA 1.190 59.070 58.100 -0.366 0.000 1.228 256 Y CB -0.648 37.104 38.460 -1.181 0.000 0.985 256 Y HN 0.318 nan 8.280 nan 0.000 0.542 257 G N -0.767 108.144 108.800 0.186 0.000 2.422 257 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.218 257 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.218 257 G C 1.710 176.740 174.900 0.216 0.000 1.146 257 G CA 1.187 46.498 45.100 0.352 0.000 0.769 257 G HN 0.264 nan 8.290 nan 0.000 0.547 258 V N 1.176 121.206 119.914 0.194 0.000 2.343 258 V HA -0.189 3.930 4.120 -0.001 0.000 0.247 258 V C 3.182 179.381 176.094 0.174 0.000 1.051 258 V CA 1.841 64.237 62.300 0.160 0.000 1.036 258 V CB -0.346 31.562 31.823 0.141 0.000 0.654 258 V HN 0.412 nan 8.190 nan 0.000 0.451 259 V N -0.763 119.239 119.914 0.147 0.000 2.453 259 V HA -0.175 3.945 4.120 -0.001 0.000 0.247 259 V C 2.371 178.358 176.094 -0.178 0.000 1.048 259 V CA 2.267 64.509 62.300 -0.097 0.000 1.049 259 V CB -0.743 30.872 31.823 -0.345 0.000 0.672 259 V HN 0.556 nan 8.190 nan 0.000 0.457 260 E N 0.781 120.977 120.200 -0.007 0.000 2.085 260 E HA -0.267 4.082 4.350 -0.001 0.000 0.194 260 E C 2.182 178.797 176.600 0.025 0.000 0.994 260 E CA 2.465 58.905 56.400 0.067 0.000 0.801 260 E CB -0.547 29.344 29.700 0.319 0.000 0.743 260 E HN 0.682 nan 8.360 nan 0.000 0.453 261 M N -0.250 119.385 119.600 0.059 0.000 2.067 261 M HA -0.181 4.299 4.480 -0.001 0.000 0.260 261 M C 2.194 178.493 176.300 -0.001 0.000 1.069 261 M CA 2.172 57.498 55.300 0.043 0.000 1.117 261 M CB -0.284 32.356 32.600 0.066 0.000 1.334 261 M HN 0.230 nan 8.290 nan 0.000 0.407 262 A N 0.778 123.595 122.820 -0.004 0.000 1.873 262 A HA -0.198 4.121 4.320 -0.001 0.000 0.218 262 A C 2.017 179.510 177.584 -0.153 0.000 1.193 262 A CA 1.986 54.004 52.037 -0.032 0.000 0.629 262 A CB -1.257 17.755 19.000 0.019 0.000 0.826 262 A HN 0.635 nan 8.150 nan 0.000 0.447 263 L N -0.913 120.147 121.223 -0.270 0.000 2.083 263 L HA -0.184 4.156 4.340 -0.001 0.000 0.209 263 L C 3.070 179.844 176.870 -0.160 0.000 1.083 263 L CA 0.962 55.620 54.840 -0.304 0.000 0.752 263 L CB -0.596 41.209 42.059 -0.423 0.000 0.899 263 L HN 0.450 nan 8.230 nan 0.000 0.433 264 A N -0.097 122.667 122.820 -0.094 0.000 1.933 264 A HA -0.231 4.088 4.320 -0.001 0.000 0.218 264 A C 2.190 179.749 177.584 -0.043 0.000 1.175 264 A CA 1.733 53.743 52.037 -0.045 0.000 0.628 264 A CB -0.384 18.610 19.000 -0.009 0.000 0.814 264 A HN 0.446 nan 8.150 nan 0.000 0.444 265 E N -1.004 119.169 120.200 -0.045 0.000 2.107 265 E HA -0.150 4.200 4.350 -0.001 0.000 0.191 265 E C 2.288 178.861 176.600 -0.045 0.000 0.982 265 E CA 0.866 57.247 56.400 -0.032 0.000 0.809 265 E CB -0.035 29.655 29.700 -0.017 0.000 0.756 265 E HN 0.362 nan 8.360 nan 0.000 0.459 266 R N 0.417 120.873 120.500 -0.074 0.000 2.115 266 R HA -0.075 4.264 4.340 -0.001 0.000 0.230 266 R C 2.100 178.355 176.300 -0.075 0.000 1.111 266 R CA 1.065 57.118 56.100 -0.079 0.000 0.976 266 R CB -0.264 29.964 30.300 -0.120 0.000 0.870 266 R HN -0.035 nan 8.270 nan 0.000 0.445 267 R N 1.224 121.678 120.500 -0.077 0.000 2.070 267 R HA -0.143 4.197 4.340 -0.001 0.000 0.232 267 R C 1.989 178.270 176.300 -0.031 0.000 1.138 267 R CA 2.271 58.339 56.100 -0.054 0.000 0.936 267 R CB -0.596 29.678 30.300 -0.043 0.000 0.839 267 R HN 0.426 nan 8.270 nan 0.000 0.429 268 E N -0.308 119.877 120.200 -0.025 0.000 2.097 268 E HA -0.250 4.100 4.350 -0.001 0.000 0.196 268 E C 1.745 178.335 176.600 -0.017 0.000 1.000 268 E CA 1.612 58.003 56.400 -0.015 0.000 0.804 268 E CB -0.320 29.373 29.700 -0.012 0.000 0.740 268 E HN 0.457 nan 8.360 nan 0.000 0.454 269 A N 1.086 123.892 122.820 -0.024 0.000 1.902 269 A HA -0.157 4.162 4.320 -0.001 0.000 0.217 269 A C 2.190 179.756 177.584 -0.029 0.000 1.181 269 A CA 1.449 53.471 52.037 -0.024 0.000 0.623 269 A CB -0.719 18.265 19.000 -0.027 0.000 0.818 269 A HN 0.415 nan 8.150 nan 0.000 0.443 270 L N 0.046 121.246 121.223 -0.038 0.000 2.017 270 L HA -0.098 4.241 4.340 -0.001 0.000 0.208 270 L C 2.330 179.188 176.870 -0.021 0.000 1.073 270 L CA 1.959 56.771 54.840 -0.047 0.000 0.745 270 L CB -0.595 41.427 42.059 -0.060 0.000 0.894 270 L HN 0.140 nan 8.230 nan 0.000 0.432 271 V N -0.255 119.656 119.914 -0.004 0.000 2.469 271 V HA -0.305 3.814 4.120 -0.001 0.000 0.251 271 V C 2.321 178.418 176.094 0.005 0.000 1.064 271 V CA 1.841 64.148 62.300 0.011 0.000 1.066 271 V CB -0.764 31.066 31.823 0.011 0.000 0.667 271 V HN 0.464 nan 8.190 nan 0.000 0.461 272 M N 0.146 119.743 119.600 -0.004 0.000 2.766 272 M HA 0.027 4.506 4.480 -0.001 0.000 0.208 272 M C 0.228 176.524 176.300 -0.007 0.000 1.152 272 M CA 0.629 55.926 55.300 -0.005 0.000 1.013 272 M CB -0.111 32.484 32.600 -0.008 0.000 1.813 272 M HN 0.234 nan 8.290 nan 0.000 0.478 273 E N 1.414 121.611 120.200 -0.005 0.000 3.351 273 E HA 0.301 4.651 4.350 -0.001 0.000 0.220 273 E C -0.695 175.911 176.600 0.009 0.000 1.150 273 E CA -0.056 56.341 56.400 -0.006 0.000 1.359 273 E CB 0.213 29.898 29.700 -0.024 0.000 1.365 273 E HN 0.461 nan 8.360 nan 0.000 0.434 274 L N 1.469 122.698 121.223 0.010 0.000 2.281 274 L HA 0.307 4.647 4.340 -0.001 0.000 0.285 274 L C 0.398 177.276 176.870 0.013 0.000 1.074 274 L CA 0.067 54.916 54.840 0.015 0.000 0.817 274 L CB 0.563 42.629 42.059 0.012 0.000 1.168 274 L HN -0.028 nan 8.230 nan 0.000 0.434 297 Y N 1.632 121.944 120.300 0.019 0.000 2.588 297 Y HA 0.608 5.158 4.550 -0.000 0.000 0.343 297 Y C -2.021 173.798 175.900 -0.136 0.000 1.065 297 Y CA -1.461 56.624 58.100 -0.024 0.000 1.038 297 Y CB 2.085 40.517 38.460 -0.046 0.000 1.297 297 Y HN 0.090 nan 8.280 nan 0.000 0.467 298 P HA 0.340 nan 4.420 nan 0.000 0.284 298 P C -1.162 175.713 177.300 -0.709 0.000 1.253 298 P CA -0.175 62.437 63.100 -0.815 0.000 0.800 298 P CB 1.882 32.852 31.700 -1.217 0.000 0.961 299 V N 3.377 122.799 119.914 -0.820 0.000 2.581 299 V HA 0.455 4.575 4.120 -0.001 0.000 0.303 299 V C -0.611 175.012 176.094 -0.786 0.000 1.041 299 V CA -0.302 61.631 62.300 -0.611 0.000 0.907 299 V CB 1.566 33.193 31.823 -0.327 0.000 0.994 299 V HN 0.623 nan 8.190 nan 0.000 0.442 300 W N 3.121 124.383 121.300 -0.063 0.000 2.936 300 W HA 0.561 5.221 4.660 -0.001 0.000 0.338 300 W C 0.837 177.242 176.519 -0.190 0.000 1.121 300 W CA -0.747 56.568 57.345 -0.049 0.000 1.209 300 W CB 1.549 31.014 29.460 0.007 0.000 1.420 300 W HN 0.363 nan 8.180 nan 0.000 0.516 301 L N 1.383 122.588 121.223 -0.030 0.000 2.043 301 L HA -0.125 4.215 4.340 -0.001 0.000 0.212 301 L C 0.457 177.232 176.870 -0.158 0.000 1.075 301 L CA 1.092 55.687 54.840 -0.409 0.000 0.752 301 L CB -0.708 40.857 42.059 -0.823 0.000 0.891 301 L HN 0.190 nan 8.230 nan 0.000 0.432 302 V N -1.280 118.639 119.914 0.008 0.000 2.709 302 V HA 0.501 4.621 4.120 -0.001 0.000 0.308 302 V C 0.688 176.813 176.094 0.051 0.000 1.062 302 V CA -0.433 61.904 62.300 0.060 0.000 0.901 302 V CB 1.366 33.252 31.823 0.105 0.000 1.003 302 V HN 0.357 nan 8.190 nan 0.000 0.425 303 G N 2.778 111.597 108.800 0.032 0.000 2.361 303 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.294 303 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.294 303 G C 0.206 175.124 174.900 0.031 0.000 1.004 303 G CA 0.546 45.652 45.100 0.010 0.000 0.870 303 G HN 1.018 nan 8.290 nan 0.000 0.510 304 D N -1.227 119.220 120.400 0.079 0.000 2.702 304 D HA -0.194 4.446 4.640 -0.001 0.000 0.233 304 D C 0.762 177.170 176.300 0.179 0.000 1.164 304 D CA 2.130 56.215 54.000 0.142 0.000 0.638 304 D CB -0.856 39.977 40.800 0.056 0.000 1.041 304 D HN 1.204 nan 8.370 nan 0.000 0.422 305 K N -1.598 118.861 120.400 0.099 0.000 2.551 305 K HA 0.527 4.847 4.320 -0.001 0.000 0.269 305 K C -0.695 175.579 176.600 -0.543 0.000 0.949 305 K CA -1.177 55.012 56.287 -0.163 0.000 0.849 305 K CB 1.627 34.057 32.500 -0.116 0.000 1.411 305 K HN -0.055 nan 8.250 nan 0.000 0.432 306 L N 2.261 122.871 121.223 -1.022 0.000 2.453 306 L HA 0.322 4.662 4.340 -0.001 0.000 0.272 306 L C -0.513 176.076 176.870 -0.469 0.000 1.182 306 L CA 1.421 55.564 54.840 -1.161 0.000 0.858 306 L CB 0.682 42.036 42.059 -1.175 0.000 1.120 306 L HN 0.958 nan 8.230 nan 0.000 0.474 307 T N 1.473 115.864 114.554 -0.272 0.000 2.812 307 T HA 0.379 4.728 4.350 -0.001 0.000 0.294 307 T C 1.265 175.969 174.700 0.007 0.000 1.159 307 T CA -0.181 61.885 62.100 -0.058 0.000 1.008 307 T CB 0.465 69.373 68.868 0.066 0.000 1.289 307 T HN 0.642 nan 8.240 nan 0.000 0.514 308 I N -0.683 119.929 120.570 0.070 0.000 2.700 308 I HA 0.119 4.289 4.170 -0.001 0.000 0.261 308 I C 2.398 178.606 176.117 0.152 0.000 1.219 308 I CA 1.188 62.526 61.300 0.063 0.000 1.463 308 I CB -0.902 37.111 38.000 0.022 0.000 1.092 308 I HN 0.669 nan 8.210 nan 0.000 0.452 309 A N 1.613 124.571 122.820 0.230 0.000 1.930 309 A HA -0.152 4.168 4.320 -0.001 0.000 0.217 309 A C 2.020 179.900 177.584 0.494 0.000 1.175 309 A CA 1.753 54.014 52.037 0.373 0.000 0.627 309 A CB -0.479 18.753 19.000 0.388 0.000 0.815 309 A HN 0.481 nan 8.150 nan 0.000 0.443 310 D N 0.102 120.721 120.400 0.364 0.000 2.137 310 D HA -0.046 4.593 4.640 -0.001 0.000 0.202 310 D C 1.936 178.357 176.300 0.201 0.000 0.970 310 D CA 0.974 55.246 54.000 0.452 0.000 0.837 310 D CB -0.213 40.834 40.800 0.412 0.000 0.981 310 D HN 0.421 nan 8.370 nan 0.000 0.475 311 L N 1.119 122.402 121.223 0.099 0.000 2.201 311 L HA -0.086 4.254 4.340 -0.001 0.000 0.212 311 L C 2.607 179.543 176.870 0.110 0.000 1.105 311 L CA 0.530 55.390 54.840 0.034 0.000 0.775 311 L CB -0.383 41.665 42.059 -0.019 0.000 0.913 311 L HN -0.049 nan 8.230 nan 0.000 0.440 312 A N 0.158 123.087 122.820 0.181 0.000 1.940 312 A HA -0.203 4.117 4.320 -0.001 0.000 0.219 312 A C 1.937 179.608 177.584 0.146 0.000 1.176 312 A CA 1.626 53.734 52.037 0.118 0.000 0.631 312 A CB -0.649 18.362 19.000 0.018 0.000 0.814 312 A HN 0.351 nan 8.150 nan 0.000 0.446 313 F N -0.341 119.689 119.950 0.133 0.000 2.416 313 F HA -0.030 4.497 4.527 -0.001 0.000 0.296 313 F C 2.288 178.195 175.800 0.178 0.000 1.099 313 F CA 0.848 58.941 58.000 0.155 0.000 1.427 313 F CB -0.667 38.415 39.000 0.137 0.000 1.079 313 F HN 0.008 nan 8.300 nan 0.000 0.536 314 V N 1.039 121.070 119.914 0.194 0.000 2.233 314 V HA -0.296 3.824 4.120 -0.001 0.000 0.252 314 V C -0.236 175.945 176.094 0.145 0.000 1.063 314 V CA 2.186 64.536 62.300 0.083 0.000 1.032 314 V CB -2.245 29.562 31.823 -0.027 0.000 0.645 314 V HN 0.194 nan 8.190 nan 0.000 0.446 315 P HA -0.145 nan 4.420 nan 0.000 0.218 315 P C 1.269 178.570 177.300 0.002 0.000 1.148 315 P CA 1.653 64.782 63.100 0.049 0.000 0.822 315 P CB -0.136 31.579 31.700 0.024 0.000 0.784 316 W N -0.485 120.959 121.300 0.239 0.000 2.523 316 W HA 0.081 4.741 4.660 0.000 0.000 0.278 316 W C 2.162 178.898 176.519 0.362 0.000 1.236 316 W CA 0.506 58.017 57.345 0.277 0.000 1.306 316 W CB -1.160 28.493 29.460 0.322 0.000 1.101 316 W HN -0.035 nan 8.180 nan 0.000 0.577 317 N N 0.544 119.602 118.700 0.597 0.000 2.104 317 N HA -0.191 4.548 4.740 -0.001 0.000 0.190 317 N C 1.124 176.822 175.510 0.313 0.000 1.024 317 N CA 1.238 54.598 53.050 0.516 0.000 0.853 317 N CB -0.379 38.340 38.487 0.387 0.000 1.008 317 N HN 0.087 nan 8.380 nan 0.000 0.424 318 N N 0.403 119.234 118.700 0.218 0.000 2.571 318 N HA -0.050 4.689 4.740 -0.001 0.000 0.189 318 N C 0.850 176.442 175.510 0.137 0.000 1.154 318 N CA 0.340 53.475 53.050 0.141 0.000 0.907 318 N CB 0.498 39.032 38.487 0.078 0.000 0.977 318 N HN 0.117 nan 8.380 nan 0.000 0.449 319 V N 0.248 120.275 119.914 0.187 0.000 3.604 319 V HA -0.005 4.115 4.120 -0.001 0.000 0.277 319 V C 1.803 178.028 176.094 0.218 0.000 1.399 319 V CA 0.167 62.568 62.300 0.167 0.000 1.034 319 V CB 0.399 32.293 31.823 0.119 0.000 0.824 319 V HN 0.098 nan 8.190 nan 0.000 0.439 320 V N -0.348 119.725 119.914 0.266 0.000 2.913 320 V HA -0.139 3.980 4.120 -0.001 0.000 0.260 320 V C 2.124 178.337 176.094 0.198 0.000 1.098 320 V CA 1.972 64.429 62.300 0.261 0.000 1.121 320 V CB -0.970 31.034 31.823 0.300 0.000 0.714 320 V HN 0.751 nan 8.190 nan 0.000 0.487 321 D N 1.335 121.833 120.400 0.163 0.000 2.218 321 D HA -0.262 4.378 4.640 -0.001 0.000 0.204 321 D C 2.024 178.413 176.300 0.148 0.000 0.976 321 D CA 1.286 55.366 54.000 0.133 0.000 0.853 321 D CB -0.475 40.389 40.800 0.106 0.000 0.939 321 D HN 0.497 nan 8.370 nan 0.000 0.481 322 R N 0.389 120.991 120.500 0.171 0.000 2.316 322 R HA 0.092 4.432 4.340 -0.001 0.000 0.202 322 R C 1.686 178.168 176.300 0.303 0.000 1.029 322 R CA 0.653 56.883 56.100 0.215 0.000 1.018 322 R CB -0.181 30.221 30.300 0.169 0.000 0.888 322 R HN 0.473 nan 8.270 nan 0.000 0.471 323 I N -4.440 116.273 120.570 0.238 0.000 3.856 323 I HA 0.423 4.593 4.170 -0.001 0.000 0.330 323 I C 0.562 176.770 176.117 0.152 0.000 1.546 323 I CA 0.001 61.424 61.300 0.205 0.000 1.132 323 I CB 0.833 38.965 38.000 0.220 0.000 1.157 323 I HN 0.083 nan 8.210 nan 0.000 0.440 324 G N 2.299 111.182 108.800 0.139 0.000 2.143 324 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.249 324 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.249 324 G C -0.022 174.945 174.900 0.113 0.000 0.981 324 G CA 0.093 45.257 45.100 0.107 0.000 0.665 324 G HN 0.495 nan 8.290 nan 0.000 0.528 325 I N 1.283 121.936 120.570 0.139 0.000 2.312 325 I HA 0.250 4.419 4.170 -0.001 0.000 0.290 325 I C 0.060 176.244 176.117 0.112 0.000 1.008 325 I CA -0.721 60.667 61.300 0.147 0.000 1.226 325 I CB 1.389 39.505 38.000 0.193 0.000 1.371 325 I HN 0.107 nan 8.210 nan 0.000 0.468 326 N N 7.630 126.382 118.700 0.086 0.000 2.527 326 N HA 0.281 5.021 4.740 -0.001 0.000 0.236 326 N C 0.883 176.431 175.510 0.064 0.000 0.999 326 N CA -0.229 52.852 53.050 0.053 0.000 0.935 326 N CB 1.129 39.622 38.487 0.010 0.000 1.132 326 N HN 0.622 nan 8.380 nan 0.000 0.511 327 I N 2.964 123.592 120.570 0.096 0.000 2.163 327 I HA -0.303 3.866 4.170 -0.001 0.000 0.243 327 I C 2.479 178.663 176.117 0.111 0.000 1.085 327 I CA 1.103 62.505 61.300 0.170 0.000 1.347 327 I CB -0.065 38.021 38.000 0.143 0.000 1.044 327 I HN 0.575 nan 8.210 nan 0.000 0.408 328 K N 1.376 121.742 120.400 -0.056 0.000 2.089 328 K HA -0.230 4.090 4.320 -0.001 0.000 0.210 328 K C 1.991 178.415 176.600 -0.292 0.000 1.048 328 K CA 1.872 57.872 56.287 -0.479 0.000 0.926 328 K CB -0.096 31.999 32.500 -0.675 0.000 0.714 328 K HN 0.316 nan 8.250 nan 0.000 0.448 329 I N 0.033 120.499 120.570 -0.173 0.000 2.628 329 I HA -0.116 4.054 4.170 -0.001 0.000 0.255 329 I C 2.015 178.032 176.117 -0.167 0.000 1.119 329 I CA 0.688 61.900 61.300 -0.147 0.000 1.448 329 I CB -0.006 37.924 38.000 -0.117 0.000 1.133 329 I HN 0.186 nan 8.210 nan 0.000 0.438 330 E N 0.514 120.593 120.200 -0.202 0.000 2.112 330 E HA -0.039 4.310 4.350 -0.001 0.000 0.190 330 E C -0.238 175.864 176.600 -0.829 0.000 0.979 330 E CA 1.016 57.100 56.400 -0.527 0.000 0.814 330 E CB 0.233 29.584 29.700 -0.582 0.000 0.762 330 E HN 0.302 nan 8.360 nan 0.000 0.460 331 F N -0.365 119.596 119.950 0.019 0.000 2.809 331 F HA 0.282 4.809 4.527 -0.001 0.000 0.369 331 F C -2.154 173.703 175.800 0.095 0.000 1.225 331 F CA -2.290 55.747 58.000 0.061 0.000 1.201 331 F CB 1.497 40.548 39.000 0.086 0.000 1.527 331 F HN -0.154 nan 8.300 nan 0.000 0.565 332 P HA -0.237 nan 4.420 nan 0.000 0.214 332 P C 1.630 179.068 177.300 0.231 0.000 1.172 332 P CA 1.782 64.986 63.100 0.173 0.000 0.925 332 P CB 0.395 32.148 31.700 0.089 0.000 0.793 333 E N -0.686 119.615 120.200 0.168 0.000 2.118 333 E HA -0.120 4.229 4.350 -0.001 0.000 0.195 333 E C 2.095 178.802 176.600 0.177 0.000 0.992 333 E CA 0.969 57.440 56.400 0.117 0.000 0.804 333 E CB -1.067 28.646 29.700 0.021 0.000 0.741 333 E HN 0.100 nan 8.360 nan 0.000 0.458 334 V N 0.853 120.916 119.914 0.249 0.000 2.427 334 V HA -0.245 3.875 4.120 -0.001 0.000 0.248 334 V C 2.167 178.511 176.094 0.416 0.000 1.051 334 V CA 1.581 64.110 62.300 0.383 0.000 1.048 334 V CB -0.649 31.397 31.823 0.371 0.000 0.666 334 V HN 0.227 nan 8.190 nan 0.000 0.456 335 Y N 1.479 121.908 120.300 0.214 0.000 2.145 335 Y HA -0.247 4.302 4.550 -0.001 0.000 0.286 335 Y C 2.438 178.412 175.900 0.123 0.000 1.145 335 Y CA 1.813 60.000 58.100 0.144 0.000 1.148 335 Y CB -0.272 38.247 38.460 0.097 0.000 0.981 335 Y HN 0.190 nan 8.280 nan 0.000 0.507 336 K N -1.145 119.285 120.400 0.049 0.000 2.002 336 K HA -0.244 4.076 4.320 -0.001 0.000 0.209 336 K C 1.945 178.578 176.600 0.055 0.000 1.048 336 K CA 1.751 58.007 56.287 -0.053 0.000 0.930 336 K CB -0.905 31.639 32.500 0.073 0.000 0.714 336 K HN 0.471 nan 8.250 nan 0.000 0.438 337 W N 1.888 123.144 121.300 -0.074 0.000 2.318 337 W HA -0.262 4.397 4.660 -0.001 0.000 0.313 337 W C 2.394 178.908 176.519 -0.008 0.000 1.221 337 W CA 2.278 59.555 57.345 -0.112 0.000 1.266 337 W CB -0.882 28.497 29.460 -0.135 0.000 1.150 337 W HN 0.014 nan 8.180 nan 0.000 0.496 338 T N -0.245 114.307 114.554 -0.003 0.000 2.904 338 T HA -0.177 4.172 4.350 -0.001 0.000 0.267 338 T C 1.861 176.466 174.700 -0.157 0.000 1.059 338 T CA 1.866 63.856 62.100 -0.183 0.000 1.137 338 T CB -0.395 68.460 68.868 -0.023 0.000 0.879 338 T HN 0.017 nan 8.240 nan 0.000 0.467 339 K N 0.437 120.701 120.400 -0.225 0.000 2.057 339 K HA -0.083 4.237 4.320 -0.001 0.000 0.207 339 K C 2.196 178.686 176.600 -0.184 0.000 1.049 339 K CA 1.541 57.652 56.287 -0.294 0.000 0.931 339 K CB -0.630 31.553 32.500 -0.528 0.000 0.714 339 K HN 0.457 nan 8.250 nan 0.000 0.440 340 H N -0.265 118.727 119.070 -0.130 0.000 2.387 340 H HA -0.095 4.461 4.556 -0.001 0.000 0.299 340 H C 1.980 177.331 175.328 0.039 0.000 1.099 340 H CA 1.981 58.008 56.048 -0.035 0.000 1.315 340 H CB 0.029 29.757 29.762 -0.056 0.000 1.380 340 H HN 0.286 nan 8.280 nan 0.000 0.513 341 M N -0.798 118.872 119.600 0.117 0.000 2.288 341 M HA -0.098 4.382 4.480 -0.001 0.000 0.266 341 M C 2.033 178.324 176.300 -0.015 0.000 1.072 341 M CA 0.789 56.120 55.300 0.052 0.000 1.132 341 M CB 0.042 32.601 32.600 -0.067 0.000 1.386 341 M HN 0.102 nan 8.290 nan 0.000 0.432 342 M N -0.283 119.288 119.600 -0.048 0.000 2.476 342 M HA -0.071 4.409 4.480 -0.001 0.000 0.262 342 M C 1.542 177.814 176.300 -0.047 0.000 1.079 342 M CA 1.408 56.672 55.300 -0.059 0.000 1.104 342 M CB -0.893 31.664 32.600 -0.071 0.000 1.409 342 M HN 0.223 nan 8.290 nan 0.000 0.467 343 R N -0.259 120.223 120.500 -0.030 0.000 2.310 343 R HA 0.129 4.469 4.340 -0.001 0.000 0.202 343 R C 0.169 176.470 176.300 0.002 0.000 0.933 343 R CA -0.038 56.050 56.100 -0.021 0.000 1.054 343 R CB 0.231 30.514 30.300 -0.028 0.000 0.985 343 R HN 0.304 nan 8.270 nan 0.000 0.489 344 R N 1.780 122.284 120.500 0.006 0.000 2.298 344 R HA 0.080 4.420 4.340 -0.001 0.000 0.310 344 R C -1.545 174.745 176.300 -0.016 0.000 1.068 344 R CA -1.564 54.538 56.100 0.003 0.000 0.957 344 R CB 0.651 30.949 30.300 -0.003 0.000 1.003 344 R HN -0.031 nan 8.270 nan 0.000 0.454 345 P HA -0.285 nan 4.420 nan 0.000 0.215 345 P C 0.954 178.241 177.300 -0.021 0.000 1.157 345 P CA 1.693 64.783 63.100 -0.016 0.000 0.874 345 P CB 0.190 31.884 31.700 -0.010 0.000 0.790 346 A N -0.204 122.601 122.820 -0.025 0.000 1.940 346 A HA -0.142 4.177 4.320 -0.001 0.000 0.219 346 A C 2.502 180.068 177.584 -0.031 0.000 1.176 346 A CA 2.209 54.230 52.037 -0.026 0.000 0.631 346 A CB -1.645 17.328 19.000 -0.046 0.000 0.814 346 A HN 0.125 nan 8.150 nan 0.000 0.446 347 V N -0.150 119.737 119.914 -0.046 0.000 2.453 347 V HA -0.200 3.920 4.120 -0.001 0.000 0.247 347 V C 2.365 178.411 176.094 -0.081 0.000 1.048 347 V CA 1.697 63.958 62.300 -0.064 0.000 1.049 347 V CB -0.650 31.133 31.823 -0.066 0.000 0.672 347 V HN 0.556 nan 8.190 nan 0.000 0.457 348 I N -0.048 120.483 120.570 -0.064 0.000 2.179 348 I HA -0.201 3.968 4.170 -0.001 0.000 0.242 348 I C 2.711 178.790 176.117 -0.064 0.000 1.088 348 I CA 1.448 62.706 61.300 -0.069 0.000 1.357 348 I CB -0.468 37.504 38.000 -0.047 0.000 1.051 348 I HN 0.221 nan 8.210 nan 0.000 0.409 349 K N 1.782 122.161 120.400 -0.035 0.000 2.044 349 K HA -0.218 4.102 4.320 -0.001 0.000 0.210 349 K C 2.009 178.606 176.600 -0.006 0.000 1.049 349 K CA 2.191 58.470 56.287 -0.014 0.000 0.927 349 K CB -0.260 32.244 32.500 0.007 0.000 0.713 349 K HN 0.336 nan 8.250 nan 0.000 0.443 350 A N 0.476 123.292 122.820 -0.007 0.000 2.016 350 A HA -0.027 4.292 4.320 -0.001 0.000 0.217 350 A C 1.932 179.432 177.584 -0.141 0.000 1.162 350 A CA 0.583 52.629 52.037 0.015 0.000 0.662 350 A CB -0.226 18.802 19.000 0.046 0.000 0.812 350 A HN 0.275 nan 8.150 nan 0.000 0.450 351 L N 0.044 121.110 121.223 -0.262 0.000 2.650 351 L HA 0.105 4.445 4.340 -0.001 0.000 0.235 351 L C 1.410 178.054 176.870 -0.377 0.000 1.149 351 L CA 0.572 55.099 54.840 -0.522 0.000 0.887 351 L CB -0.520 41.297 42.059 -0.402 0.000 1.021 351 L HN 0.239 nan 8.230 nan 0.000 0.441 352 R N 0.189 120.585 120.500 -0.174 0.000 3.441 352 R HA 0.267 4.607 4.340 -0.001 0.000 0.225 352 R C 0.998 177.287 176.300 -0.019 0.000 1.756 352 R CA 0.462 56.515 56.100 -0.079 0.000 1.504 352 R CB -0.855 29.428 30.300 -0.028 0.000 1.183 352 R HN 0.364 nan 8.270 nan 0.000 0.567 353 G N 0.000 108.791 108.800 -0.015 0.000 5.446 353 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 353 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 353 G CA 0.000 45.229 45.100 0.215 0.000 0.502 353 G HN 0.000 nan 8.290 nan 0.000 0.925