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 3l2b_1_A DATA FIRST_RESID 65 DATA SEQUENCE MVKLKVEDLE MDKIAPLAPE VSLKMAWNIM RDKNLKSIPV ADGNNHLLGM DATA SEQUENCE LSTSNITATY MDIWDSNILA KSATSLDNIL DTLSAEAQNI NEERKVFPGK DATA SEQUENCE VVVAAMQAES LKEFISEGDI AIAGDRAEIQ AELIELKVSL LIVTGGHTPS DATA SEQUENCE KEIIELAKKN NITVITTPHD SFTASRLIVQ SLPVDYVMTK DNLVAVSTDD DATA SEQUENCE LVEDVKVTMS ETRYSNYPVI DENNKVVGSI ARF 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 65 M HA 0.000 nan 4.480 nan 0.000 0.227 65 M C 0.000 176.296 176.300 -0.007 0.000 1.140 65 M CA 0.000 55.296 55.300 -0.006 0.000 0.988 65 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 66 V N 4.229 124.138 119.914 -0.008 0.000 2.406 66 V HA 0.490 4.691 4.120 0.136 0.000 0.272 66 V C -0.090 175.997 176.094 -0.012 0.000 1.043 66 V CA -0.310 61.984 62.300 -0.009 0.000 0.915 66 V CB 1.466 33.283 31.823 -0.009 0.000 0.988 66 V HN 0.650 nan 8.190 nan 0.000 0.466 67 K N 4.142 124.535 120.400 -0.012 0.000 2.378 67 K HA 0.494 4.896 4.320 0.136 0.000 0.252 67 K C -1.148 175.442 176.600 -0.017 0.000 0.931 67 K CA -1.182 55.096 56.287 -0.015 0.000 0.794 67 K CB 2.638 35.131 32.500 -0.012 0.000 1.181 67 K HN 0.351 nan 8.250 nan 0.000 0.425 68 L N 3.329 124.537 121.223 -0.025 0.000 2.584 68 L HA -0.011 4.411 4.340 0.136 0.000 0.272 68 L C -0.064 176.794 176.870 -0.020 0.000 1.195 68 L CA 1.133 55.955 54.840 -0.030 0.000 0.920 68 L CB -0.298 41.729 42.059 -0.054 0.000 1.173 68 L HN 0.442 nan 8.230 nan 0.000 0.489 69 K N 2.778 123.172 120.400 -0.010 0.000 2.139 69 K HA 0.318 4.719 4.320 0.136 0.000 0.243 69 K C 1.082 177.690 176.600 0.013 0.000 0.983 69 K CA -0.955 55.334 56.287 0.003 0.000 0.890 69 K CB 1.521 34.023 32.500 0.004 0.000 1.090 69 K HN 0.293 nan 8.250 nan 0.000 0.445 70 V N 1.850 121.783 119.914 0.032 0.000 2.370 70 V HA -0.308 3.894 4.120 0.136 0.000 0.252 70 V C 2.188 178.306 176.094 0.041 0.000 1.068 70 V CA 2.317 64.650 62.300 0.056 0.000 1.061 70 V CB -0.945 30.913 31.823 0.059 0.000 0.656 70 V HN 0.898 nan 8.190 nan 0.000 0.455 71 E N -0.042 120.174 120.200 0.025 0.000 2.265 71 E HA -0.253 4.179 4.350 0.136 0.000 0.196 71 E C 1.246 177.855 176.600 0.014 0.000 0.996 71 E CA 1.537 57.949 56.400 0.019 0.000 0.832 71 E CB -0.356 29.352 29.700 0.012 0.000 0.756 71 E HN 0.603 nan 8.360 nan 0.000 0.491 72 D N 0.772 121.176 120.400 0.008 0.000 2.347 72 D HA 0.098 4.819 4.640 0.136 0.000 0.213 72 D C 0.808 177.106 176.300 -0.003 0.000 0.985 72 D CA 0.347 54.346 54.000 -0.002 0.000 0.879 72 D CB 0.240 41.031 40.800 -0.015 0.000 0.919 72 D HN 0.226 nan 8.370 nan 0.000 0.526 73 L N 1.159 122.389 121.223 0.012 0.000 2.454 73 L HA 0.159 4.580 4.340 0.136 0.000 0.256 73 L C 0.869 177.761 176.870 0.038 0.000 1.136 73 L CA -0.766 54.086 54.840 0.020 0.000 0.804 73 L CB 0.827 42.924 42.059 0.063 0.000 1.181 73 L HN -0.247 nan 8.230 nan 0.000 0.469 74 E N 2.872 123.099 120.200 0.045 0.000 2.316 74 E HA 0.291 4.723 4.350 0.136 0.000 0.275 74 E C -0.613 176.029 176.600 0.071 0.000 1.029 74 E CA 0.041 56.471 56.400 0.049 0.000 0.871 74 E CB 1.230 30.958 29.700 0.046 0.000 1.022 74 E HN 0.443 nan 8.360 nan 0.000 0.418 75 M N -0.033 119.600 119.600 0.055 0.000 2.593 75 M HA 0.475 5.036 4.480 0.136 0.000 0.290 75 M C -1.070 175.255 176.300 0.042 0.000 1.244 75 M CA -1.076 54.259 55.300 0.059 0.000 0.857 75 M CB 2.135 34.771 32.600 0.060 0.000 1.738 75 M HN -0.101 nan 8.290 nan 0.000 0.461 76 D N 3.310 123.735 120.400 0.040 0.000 2.336 76 D HA 0.206 4.927 4.640 0.136 0.000 0.249 76 D C -0.564 175.749 176.300 0.022 0.000 1.213 76 D CA -0.045 53.971 54.000 0.027 0.000 0.870 76 D CB 0.883 41.696 40.800 0.023 0.000 1.076 76 D HN 0.341 nan 8.370 nan 0.000 0.483 77 K N 2.948 123.358 120.400 0.017 0.000 2.349 77 K HA 0.328 4.730 4.320 0.136 0.000 0.289 77 K C 0.263 176.867 176.600 0.008 0.000 1.064 77 K CA -0.219 56.076 56.287 0.013 0.000 0.947 77 K CB 0.741 33.248 32.500 0.011 0.000 1.007 77 K HN 0.427 nan 8.250 nan 0.000 0.478 78 I N 1.672 122.246 120.570 0.008 0.000 2.436 78 I HA 0.249 4.500 4.170 0.136 0.000 0.289 78 I C 0.180 176.299 176.117 0.004 0.000 1.010 78 I CA -1.195 60.106 61.300 0.002 0.000 1.098 78 I CB 1.971 39.971 38.000 -0.001 0.000 1.266 78 I HN 0.423 nan 8.210 nan 0.000 0.434 79 A N 8.414 131.235 122.820 0.001 0.000 2.491 79 A HA 0.482 4.883 4.320 0.136 0.000 0.261 79 A C -2.213 175.373 177.584 0.005 0.000 1.101 79 A CA -0.929 51.110 52.037 0.004 0.000 0.772 79 A CB -0.675 18.326 19.000 0.002 0.000 1.043 79 A HN 0.446 nan 8.150 nan 0.000 0.501 80 P HA 0.298 nan 4.420 nan 0.000 0.274 80 P C -0.469 176.839 177.300 0.013 0.000 1.237 80 P CA -0.292 62.815 63.100 0.012 0.000 0.793 80 P CB 0.602 32.313 31.700 0.018 0.000 0.977 81 L N 0.922 122.154 121.223 0.015 0.000 2.397 81 L HA 0.365 4.787 4.340 0.136 0.000 0.271 81 L C 1.110 177.993 176.870 0.022 0.000 1.148 81 L CA -0.765 54.086 54.840 0.019 0.000 0.825 81 L CB 0.411 42.484 42.059 0.024 0.000 1.117 81 L HN 0.431 nan 8.230 nan 0.000 0.456 82 A N 5.082 127.916 122.820 0.022 0.000 2.445 82 A HA 0.307 4.708 4.320 0.136 0.000 0.242 82 A C -1.477 176.124 177.584 0.029 0.000 1.075 82 A CA -1.039 51.012 52.037 0.023 0.000 0.777 82 A CB -0.077 18.935 19.000 0.020 0.000 1.013 82 A HN 0.642 nan 8.150 nan 0.000 0.493 83 P HA -0.114 nan 4.420 nan 0.000 0.229 83 P C 0.827 178.153 177.300 0.044 0.000 1.160 83 P CA 1.197 64.320 63.100 0.037 0.000 0.777 83 P CB 0.202 31.923 31.700 0.036 0.000 0.814 84 E N -0.162 120.061 120.200 0.038 0.000 2.474 84 E HA 0.035 4.467 4.350 0.136 0.000 0.194 84 E C 0.403 177.028 176.600 0.041 0.000 1.041 84 E CA 0.036 56.459 56.400 0.039 0.000 0.874 84 E CB -0.593 29.125 29.700 0.031 0.000 0.914 84 E HN -0.013 nan 8.360 nan 0.000 0.498 85 V N 3.406 123.345 119.914 0.041 0.000 2.673 85 V HA -0.039 4.163 4.120 0.136 0.000 0.303 85 V C 0.869 176.994 176.094 0.052 0.000 1.046 85 V CA 0.422 62.747 62.300 0.042 0.000 1.126 85 V CB 0.918 32.764 31.823 0.038 0.000 0.934 85 V HN 0.401 nan 8.190 nan 0.000 0.487 86 S N 5.442 121.173 115.700 0.052 0.000 2.585 86 S HA 0.269 4.820 4.470 0.136 0.000 0.273 86 S C 1.063 175.707 174.600 0.073 0.000 1.339 86 S CA -0.596 57.639 58.200 0.058 0.000 1.028 86 S CB 0.566 63.797 63.200 0.051 0.000 0.906 86 S HN 0.518 nan 8.310 nan 0.000 0.528 87 L N 1.045 122.315 121.223 0.078 0.000 2.127 87 L HA -0.144 4.278 4.340 0.136 0.000 0.211 87 L C 2.848 179.792 176.870 0.123 0.000 1.089 87 L CA 1.650 56.547 54.840 0.094 0.000 0.757 87 L CB -0.612 41.493 42.059 0.077 0.000 0.899 87 L HN 0.856 nan 8.230 nan 0.000 0.434 88 K N 0.498 120.959 120.400 0.102 0.000 2.002 88 K HA -0.184 4.218 4.320 0.136 0.000 0.209 88 K C 2.157 178.846 176.600 0.148 0.000 1.048 88 K CA 1.545 57.908 56.287 0.126 0.000 0.930 88 K CB -0.066 32.484 32.500 0.083 0.000 0.714 88 K HN 0.238 nan 8.250 nan 0.000 0.438 89 M N 0.144 119.802 119.600 0.097 0.000 2.229 89 M HA -0.127 4.435 4.480 0.136 0.000 0.264 89 M C 2.304 178.646 176.300 0.070 0.000 1.063 89 M CA 1.422 56.764 55.300 0.069 0.000 1.114 89 M CB -0.199 32.430 32.600 0.048 0.000 1.387 89 M HN 0.250 nan 8.290 nan 0.000 0.420 90 A N 0.158 123.038 122.820 0.099 0.000 1.873 90 A HA -0.217 4.185 4.320 0.136 0.000 0.215 90 A C 2.015 179.673 177.584 0.123 0.000 1.186 90 A CA 1.245 53.339 52.037 0.095 0.000 0.616 90 A CB -1.243 17.821 19.000 0.106 0.000 0.823 90 A HN 0.829 nan 8.150 nan 0.000 0.442 91 W N 1.100 122.396 121.300 -0.008 0.000 2.388 91 W HA -0.159 4.585 4.660 0.140 0.000 0.294 91 W C 1.354 177.863 176.519 -0.016 0.000 1.212 91 W CA 1.574 58.910 57.345 -0.016 0.000 1.271 91 W CB -0.315 29.131 29.460 -0.023 0.000 1.126 91 W HN 0.367 nan 8.180 nan 0.000 0.535 92 N N 1.242 119.875 118.700 -0.113 0.000 2.166 92 N HA -0.189 4.632 4.740 0.136 0.000 0.186 92 N C 1.743 177.117 175.510 -0.226 0.000 1.019 92 N CA 2.117 55.039 53.050 -0.214 0.000 0.856 92 N CB -0.874 37.581 38.487 -0.053 0.000 0.993 92 N HN 0.285 nan 8.380 nan 0.000 0.426 93 I N 0.676 121.164 120.570 -0.137 0.000 2.202 93 I HA -0.216 4.035 4.170 0.136 0.000 0.242 93 I C 2.223 178.239 176.117 -0.167 0.000 1.091 93 I CA 0.939 62.171 61.300 -0.114 0.000 1.368 93 I CB -0.157 37.812 38.000 -0.052 0.000 1.058 93 I HN 0.066 nan 8.210 nan 0.000 0.410 94 M N -0.310 119.173 119.600 -0.195 0.000 2.108 94 M HA -0.237 4.324 4.480 0.136 0.000 0.261 94 M C 2.517 178.598 176.300 -0.366 0.000 1.066 94 M CA 1.735 56.904 55.300 -0.219 0.000 1.107 94 M CB -0.417 32.099 32.600 -0.140 0.000 1.356 94 M HN 0.124 nan 8.290 nan 0.000 0.406 95 R N 0.223 120.331 120.500 -0.653 0.000 2.115 95 R HA -0.143 4.279 4.340 0.136 0.000 0.230 95 R C 1.379 177.465 176.300 -0.357 0.000 1.111 95 R CA 1.502 57.184 56.100 -0.697 0.000 0.976 95 R CB -0.064 29.607 30.300 -1.048 0.000 0.870 95 R HN 0.320 nan 8.270 nan 0.000 0.445 96 D N 0.575 120.804 120.400 -0.285 0.000 2.091 96 D HA -0.101 4.620 4.640 0.136 0.000 0.199 96 D C 1.149 177.372 176.300 -0.129 0.000 0.980 96 D CA 1.314 55.211 54.000 -0.172 0.000 0.831 96 D CB 0.006 40.725 40.800 -0.135 0.000 0.987 96 D HN 0.172 nan 8.370 nan 0.000 0.460 97 K N 0.597 120.922 120.400 -0.125 0.000 2.522 97 K HA 0.011 4.412 4.320 0.136 0.000 0.194 97 K C 0.144 176.695 176.600 -0.083 0.000 1.026 97 K CA -0.079 56.157 56.287 -0.086 0.000 1.119 97 K CB -0.016 32.443 32.500 -0.069 0.000 0.856 97 K HN -0.034 nan 8.250 nan 0.000 0.513 98 N N 1.107 119.740 118.700 -0.111 0.000 2.725 98 N HA -0.171 4.651 4.740 0.136 0.000 0.249 98 N C -1.080 174.388 175.510 -0.069 0.000 1.103 98 N CA 0.500 53.495 53.050 -0.091 0.000 0.707 98 N CB -1.394 37.058 38.487 -0.059 0.000 1.043 98 N HN 0.190 nan 8.380 nan 0.000 0.553 99 L N -0.117 121.057 121.223 -0.082 0.000 2.357 99 L HA 0.306 4.728 4.340 0.136 0.000 0.273 99 L C 1.557 178.411 176.870 -0.026 0.000 1.080 99 L CA -0.623 54.188 54.840 -0.048 0.000 0.803 99 L CB 1.143 43.174 42.059 -0.046 0.000 1.174 99 L HN 0.073 nan 8.230 nan 0.000 0.443 100 K N 0.396 120.795 120.400 -0.002 0.000 2.334 100 K HA 0.130 4.532 4.320 0.136 0.000 0.195 100 K C 0.270 176.884 176.600 0.023 0.000 1.045 100 K CA 0.222 56.525 56.287 0.027 0.000 1.004 100 K CB 0.626 33.137 32.500 0.019 0.000 0.837 100 K HN 0.719 nan 8.250 nan 0.000 0.510 101 S N -0.019 115.678 115.700 -0.005 0.000 2.638 101 S HA 0.639 5.191 4.470 0.136 0.000 0.274 101 S C -1.234 173.355 174.600 -0.019 0.000 1.157 101 S CA -0.950 57.241 58.200 -0.016 0.000 0.826 101 S CB 1.932 65.097 63.200 -0.057 0.000 1.139 101 S HN 0.133 nan 8.310 nan 0.000 0.474 102 I N 1.398 121.957 120.570 -0.017 0.000 2.710 102 I HA 0.457 4.709 4.170 0.136 0.000 0.290 102 I C -2.889 173.220 176.117 -0.013 0.000 1.318 102 I CA -2.381 58.911 61.300 -0.013 0.000 1.045 102 I CB 2.703 40.701 38.000 -0.003 0.000 1.307 102 I HN 0.571 nan 8.210 nan 0.000 0.424 103 P HA 0.175 nan 4.420 nan 0.000 0.275 103 P C -1.095 176.207 177.300 0.004 0.000 1.228 103 P CA -0.120 62.975 63.100 -0.009 0.000 0.786 103 P CB 1.390 33.087 31.700 -0.004 0.000 0.927 104 V N 2.004 121.922 119.914 0.006 0.000 2.459 104 V HA 0.716 4.917 4.120 0.136 0.000 0.295 104 V C 0.331 176.440 176.094 0.024 0.000 1.029 104 V CA -0.582 61.728 62.300 0.017 0.000 0.874 104 V CB 1.140 32.974 31.823 0.018 0.000 0.985 104 V HN 0.832 nan 8.190 nan 0.000 0.438 105 A N 3.167 126.006 122.820 0.030 0.000 2.475 105 A HA 0.812 5.214 4.320 0.136 0.000 0.301 105 A C -0.648 176.960 177.584 0.040 0.000 1.059 105 A CA -0.707 51.357 52.037 0.044 0.000 0.710 105 A CB 1.542 20.572 19.000 0.049 0.000 1.288 105 A HN 0.889 nan 8.150 nan 0.000 0.408 106 D N 0.641 121.069 120.400 0.046 0.000 2.398 106 D HA 0.349 5.071 4.640 0.136 0.000 0.264 106 D C 1.340 177.643 176.300 0.004 0.000 1.263 106 D CA 0.340 54.352 54.000 0.019 0.000 1.037 106 D CB -0.057 40.746 40.800 0.005 0.000 1.101 106 D HN 0.504 nan 8.370 nan 0.000 0.551 107 G N -1.104 107.684 108.800 -0.019 0.000 2.443 107 G HA2 -0.228 3.814 3.960 0.136 0.000 0.219 107 G HA3 -0.228 3.814 3.960 0.136 0.000 0.219 107 G C 1.014 175.893 174.900 -0.035 0.000 1.131 107 G CA 0.177 45.264 45.100 -0.023 0.000 0.775 107 G HN 0.485 nan 8.290 nan 0.000 0.547 108 N N 0.644 119.295 118.700 -0.082 0.000 2.322 108 N HA 0.002 4.824 4.740 0.136 0.000 0.194 108 N C 0.656 176.180 175.510 0.024 0.000 1.126 108 N CA 0.126 53.111 53.050 -0.108 0.000 0.845 108 N CB 0.090 38.375 38.487 -0.337 0.000 0.976 108 N HN 0.284 nan 8.380 nan 0.000 0.475 109 N N 0.684 119.418 118.700 0.055 0.000 2.776 109 N HA -0.210 4.612 4.740 0.136 0.000 0.249 109 N C -0.982 174.657 175.510 0.215 0.000 1.111 109 N CA 0.562 53.676 53.050 0.107 0.000 0.711 109 N CB -1.868 36.669 38.487 0.085 0.000 1.065 109 N HN 0.522 nan 8.380 nan 0.000 0.556 110 H N -0.347 118.729 119.070 0.008 0.000 2.551 110 H HA 0.269 4.906 4.556 0.136 0.000 0.358 110 H C 0.233 175.566 175.328 0.008 0.000 1.151 110 H CA -0.967 55.087 56.048 0.009 0.000 1.374 110 H CB 0.928 30.695 29.762 0.009 0.000 1.473 110 H HN 0.073 nan 8.280 nan 0.000 0.574 111 L N 3.279 124.556 121.223 0.090 0.000 2.360 111 L HA -0.013 4.409 4.340 0.136 0.000 0.276 111 L C 0.204 177.104 176.870 0.050 0.000 1.121 111 L CA 0.506 55.375 54.840 0.048 0.000 0.845 111 L CB 0.126 42.194 42.059 0.014 0.000 1.143 111 L HN 0.605 nan 8.230 nan 0.000 0.452 112 L N 4.352 125.599 121.223 0.040 0.000 2.425 112 L HA 0.488 4.910 4.340 0.136 0.000 0.215 112 L C 1.015 177.893 176.870 0.014 0.000 1.065 112 L CA 0.482 55.341 54.840 0.032 0.000 0.842 112 L CB 0.026 42.105 42.059 0.034 0.000 1.033 112 L HN 0.844 nan 8.230 nan 0.000 0.474 113 G N -0.686 108.117 108.800 0.005 0.000 2.356 113 G HA2 0.323 4.365 3.960 0.136 0.000 0.281 113 G HA3 0.323 4.365 3.960 0.136 0.000 0.281 113 G C -1.886 173.000 174.900 -0.024 0.000 1.246 113 G CA -0.472 44.620 45.100 -0.014 0.000 0.889 113 G HN -0.176 nan 8.290 nan 0.000 0.486 114 M N 0.256 119.832 119.600 -0.041 0.000 2.371 114 M HA 0.700 5.262 4.480 0.136 0.000 0.287 114 M C -2.097 174.176 176.300 -0.044 0.000 1.149 114 M CA -0.850 54.419 55.300 -0.052 0.000 0.929 114 M CB 2.187 34.728 32.600 -0.097 0.000 1.683 114 M HN 0.606 nan 8.290 nan 0.000 0.470 115 L N 4.224 125.433 121.223 -0.023 0.000 2.296 115 L HA 0.705 5.126 4.340 0.136 0.000 0.286 115 L C -0.553 176.317 176.870 -0.000 0.000 1.023 115 L CA 0.340 55.179 54.840 -0.002 0.000 0.812 115 L CB 1.608 43.684 42.059 0.029 0.000 1.223 115 L HN 0.814 nan 8.230 nan 0.000 0.421 116 S N 0.889 116.589 115.700 0.000 0.000 2.709 116 S HA 0.451 5.003 4.470 0.136 0.000 0.302 116 S C 0.889 175.513 174.600 0.040 0.000 1.127 116 S CA 0.117 58.326 58.200 0.016 0.000 0.905 116 S CB 1.246 64.434 63.200 -0.020 0.000 1.151 116 S HN 0.721 nan 8.310 nan 0.000 0.510 117 T N -1.022 113.568 114.554 0.059 0.000 3.035 117 T HA -0.057 4.375 4.350 0.136 0.000 0.268 117 T C 1.927 176.621 174.700 -0.010 0.000 1.109 117 T CA 1.409 63.525 62.100 0.028 0.000 1.119 117 T CB -0.988 67.907 68.868 0.045 0.000 0.900 117 T HN 0.865 nan 8.240 nan 0.000 0.503 118 S N 2.355 118.054 115.700 -0.001 0.000 2.368 118 S HA -0.156 4.396 4.470 0.136 0.000 0.224 118 S C 1.849 176.445 174.600 -0.007 0.000 1.029 118 S CA 1.189 59.386 58.200 -0.005 0.000 0.988 118 S CB -0.929 62.271 63.200 -0.000 0.000 0.838 118 S HN 0.717 nan 8.310 nan 0.000 0.462 119 N N 1.783 120.477 118.700 -0.010 0.000 2.084 119 N HA 0.065 4.886 4.740 0.136 0.000 0.190 119 N C 1.809 177.320 175.510 0.002 0.000 1.030 119 N CA 1.688 54.732 53.050 -0.010 0.000 0.849 119 N CB -0.431 38.049 38.487 -0.012 0.000 1.012 119 N HN 0.381 nan 8.380 nan 0.000 0.423 120 I N 0.632 121.201 120.570 -0.001 0.000 2.179 120 I HA -0.241 4.010 4.170 0.136 0.000 0.242 120 I C 2.013 178.128 176.117 -0.004 0.000 1.088 120 I CA 1.121 62.416 61.300 -0.008 0.000 1.357 120 I CB -0.569 37.394 38.000 -0.062 0.000 1.051 120 I HN 0.198 nan 8.210 nan 0.000 0.409 121 T N 0.902 115.438 114.554 -0.030 0.000 2.708 121 T HA -0.159 4.272 4.350 0.136 0.000 0.266 121 T C 2.076 176.803 174.700 0.045 0.000 1.037 121 T CA 1.504 63.598 62.100 -0.010 0.000 1.146 121 T CB -0.336 68.512 68.868 -0.033 0.000 0.865 121 T HN 0.479 nan 8.240 nan 0.000 0.435 122 A N 1.195 124.032 122.820 0.029 0.000 1.908 122 A HA -0.148 4.253 4.320 0.136 0.000 0.218 122 A C 2.555 180.168 177.584 0.048 0.000 1.181 122 A CA 2.179 54.237 52.037 0.035 0.000 0.627 122 A CB -1.216 17.794 19.000 0.017 0.000 0.818 122 A HN 0.481 nan 8.150 nan 0.000 0.445 123 T N -2.002 112.584 114.554 0.052 0.000 2.770 123 T HA -0.114 4.318 4.350 0.136 0.000 0.263 123 T C 1.808 176.545 174.700 0.062 0.000 1.039 123 T CA 1.514 63.654 62.100 0.066 0.000 1.142 123 T CB -0.401 68.517 68.868 0.084 0.000 0.868 123 T HN 0.552 nan 8.240 nan 0.000 0.435 124 Y N 1.464 121.742 120.300 -0.038 0.000 2.224 124 Y HA -0.070 4.568 4.550 0.147 0.000 0.289 124 Y C 2.137 177.998 175.900 -0.064 0.000 1.146 124 Y CA 1.185 59.246 58.100 -0.065 0.000 1.182 124 Y CB -0.224 38.176 38.460 -0.101 0.000 0.983 124 Y HN 0.065 nan 8.280 nan 0.000 0.524 125 M N -0.036 119.626 119.600 0.102 0.000 2.562 125 M HA -0.021 4.541 4.480 0.136 0.000 0.257 125 M C -0.173 176.105 176.300 -0.037 0.000 1.099 125 M CA 0.735 56.058 55.300 0.039 0.000 1.099 125 M CB -1.061 31.585 32.600 0.076 0.000 1.427 125 M HN 0.250 nan 8.290 nan 0.000 0.489 126 D N 1.409 121.788 120.400 -0.035 0.000 2.373 126 D HA 0.282 5.003 4.640 0.136 0.000 0.227 126 D C 0.534 176.763 176.300 -0.119 0.000 1.091 126 D CA -0.371 53.626 54.000 -0.005 0.000 0.840 126 D CB 0.776 41.631 40.800 0.092 0.000 1.060 126 D HN 0.138 nan 8.370 nan 0.000 0.502 127 I N 0.687 121.070 120.570 -0.313 0.000 3.941 127 I HA 0.352 4.603 4.170 0.136 0.000 0.335 127 I C 0.519 176.381 176.117 -0.424 0.000 1.402 127 I CA -0.788 60.257 61.300 -0.425 0.000 1.112 127 I CB -0.767 36.910 38.000 -0.537 0.000 1.043 127 I HN 0.422 nan 8.210 nan 0.000 0.395 128 W N 0.720 122.006 121.300 -0.023 0.000 3.003 128 W HA 0.218 4.887 4.660 0.015 0.000 0.257 128 W C 0.560 177.080 176.519 0.002 0.000 1.308 128 W CA -0.153 57.187 57.345 -0.008 0.000 1.529 128 W CB 0.411 29.870 29.460 -0.002 0.000 1.115 128 W HN 0.036 nan 8.180 nan 0.000 0.659 129 D N -0.243 120.261 120.400 0.173 0.000 2.464 129 D HA 0.079 4.801 4.640 0.136 0.000 0.243 129 D C 0.527 176.857 176.300 0.050 0.000 1.104 129 D CA 0.023 54.097 54.000 0.123 0.000 0.883 129 D CB 1.596 42.477 40.800 0.135 0.000 1.050 129 D HN -0.287 nan 8.370 nan 0.000 0.524 130 S N 2.750 118.473 115.700 0.038 0.000 2.607 130 S HA -0.014 4.537 4.470 0.136 0.000 0.224 130 S C 1.202 175.802 174.600 0.001 0.000 0.969 130 S CA 0.155 58.355 58.200 -0.001 0.000 0.927 130 S CB -0.110 63.091 63.200 0.002 0.000 0.772 130 S HN 0.485 nan 8.310 nan 0.000 0.533 131 N N 1.154 119.863 118.700 0.017 0.000 2.235 131 N HA 0.027 4.849 4.740 0.136 0.000 0.209 131 N C 1.165 176.663 175.510 -0.020 0.000 1.122 131 N CA 0.225 53.282 53.050 0.011 0.000 0.845 131 N CB 0.112 38.617 38.487 0.031 0.000 1.004 131 N HN 0.433 nan 8.380 nan 0.000 0.499 132 I N -0.904 119.643 120.570 -0.038 0.000 2.454 132 I HA -0.174 4.077 4.170 0.136 0.000 0.254 132 I C 1.862 177.843 176.117 -0.226 0.000 1.156 132 I CA 1.069 62.292 61.300 -0.129 0.000 1.433 132 I CB -0.935 37.020 38.000 -0.076 0.000 1.082 132 I HN 0.064 nan 8.210 nan 0.000 0.432 133 L N 0.702 121.858 121.223 -0.112 0.000 2.093 133 L HA -0.097 4.324 4.340 0.136 0.000 0.208 133 L C 2.799 179.636 176.870 -0.055 0.000 1.085 133 L CA 1.312 56.111 54.840 -0.069 0.000 0.755 133 L CB -0.796 41.269 42.059 0.009 0.000 0.904 133 L HN 0.410 nan 8.230 nan 0.000 0.435 134 A N 0.113 122.907 122.820 -0.044 0.000 1.854 134 A HA -0.155 4.247 4.320 0.136 0.000 0.214 134 A C 2.304 179.842 177.584 -0.076 0.000 1.192 134 A CA 1.200 53.217 52.037 -0.033 0.000 0.611 134 A CB -0.274 18.724 19.000 -0.005 0.000 0.832 134 A HN 0.236 nan 8.150 nan 0.000 0.442 135 K N 0.447 120.779 120.400 -0.112 0.000 2.209 135 K HA -0.100 4.302 4.320 0.136 0.000 0.204 135 K C 1.913 178.379 176.600 -0.223 0.000 1.048 135 K CA 1.555 57.785 56.287 -0.096 0.000 0.940 135 K CB -0.134 32.359 32.500 -0.011 0.000 0.729 135 K HN 0.650 nan 8.250 nan 0.000 0.451 136 S N -0.475 114.939 115.700 -0.476 0.000 2.540 136 S HA 0.282 4.834 4.470 0.136 0.000 0.218 136 S C 0.889 175.392 174.600 -0.161 0.000 0.977 136 S CA 0.225 58.114 58.200 -0.518 0.000 0.918 136 S CB 0.595 63.294 63.200 -0.835 0.000 0.806 136 S HN 0.237 nan 8.310 nan 0.000 0.496 137 A N 0.989 123.745 122.820 -0.107 0.000 2.748 137 A HA -0.158 4.243 4.320 0.136 0.000 0.297 137 A C 0.516 178.092 177.584 -0.014 0.000 1.508 137 A CA 0.980 52.989 52.037 -0.047 0.000 0.799 137 A CB -2.824 16.159 19.000 -0.029 0.000 1.011 137 A HN 0.588 nan 8.150 nan 0.000 0.500 138 T N 1.948 116.498 114.554 -0.008 0.000 2.934 138 T HA 0.361 4.793 4.350 0.136 0.000 0.306 138 T C 0.991 175.767 174.700 0.126 0.000 1.042 138 T CA 0.680 62.805 62.100 0.041 0.000 1.145 138 T CB 0.512 69.395 68.868 0.025 0.000 0.982 138 T HN 1.534 nan 8.240 nan 0.000 0.544 139 S N 3.267 119.029 115.700 0.104 0.000 2.617 139 S HA 0.248 4.800 4.470 0.136 0.000 0.269 139 S C 1.265 175.988 174.600 0.204 0.000 1.292 139 S CA -0.973 57.306 58.200 0.132 0.000 1.010 139 S CB 0.697 63.941 63.200 0.073 0.000 0.944 139 S HN 0.510 nan 8.310 nan 0.000 0.536 140 L N 1.208 122.596 121.223 0.275 0.000 2.046 140 L HA -0.032 4.389 4.340 0.136 0.000 0.208 140 L C 1.847 178.775 176.870 0.097 0.000 1.077 140 L CA 1.974 56.957 54.840 0.237 0.000 0.747 140 L CB -1.167 41.061 42.059 0.281 0.000 0.896 140 L HN 0.799 nan 8.230 nan 0.000 0.432 141 D N -0.348 120.101 120.400 0.082 0.000 2.116 141 D HA -0.205 4.517 4.640 0.136 0.000 0.193 141 D C 1.864 178.186 176.300 0.037 0.000 0.998 141 D CA 1.429 55.458 54.000 0.048 0.000 0.836 141 D CB -0.212 40.613 40.800 0.041 0.000 0.951 141 D HN 0.386 nan 8.370 nan 0.000 0.449 142 N N 0.416 119.142 118.700 0.044 0.000 2.120 142 N HA -0.067 4.755 4.740 0.136 0.000 0.188 142 N C 2.055 177.577 175.510 0.020 0.000 1.024 142 N CA 0.453 53.523 53.050 0.034 0.000 0.852 142 N CB -0.320 38.191 38.487 0.040 0.000 1.003 142 N HN 0.261 nan 8.380 nan 0.000 0.424 143 I N 0.431 121.006 120.570 0.008 0.000 2.179 143 I HA -0.227 4.025 4.170 0.136 0.000 0.242 143 I C 1.968 178.072 176.117 -0.021 0.000 1.088 143 I CA 0.766 62.049 61.300 -0.028 0.000 1.357 143 I CB -0.219 37.726 38.000 -0.093 0.000 1.051 143 I HN 0.097 nan 8.210 nan 0.000 0.409 144 L N 0.377 121.593 121.223 -0.011 0.000 2.012 144 L HA -0.287 4.135 4.340 0.136 0.000 0.210 144 L C 2.253 179.126 176.870 0.005 0.000 1.073 144 L CA 1.927 56.763 54.840 -0.007 0.000 0.748 144 L CB -0.628 41.433 42.059 0.003 0.000 0.891 144 L HN 0.321 nan 8.230 nan 0.000 0.431 145 D N -0.876 119.533 120.400 0.014 0.000 2.097 145 D HA -0.176 4.546 4.640 0.136 0.000 0.195 145 D C 1.963 178.282 176.300 0.031 0.000 0.989 145 D CA 1.690 55.703 54.000 0.021 0.000 0.827 145 D CB 0.180 40.995 40.800 0.026 0.000 0.966 145 D HN 0.115 nan 8.370 nan 0.000 0.456 146 T N -0.176 114.395 114.554 0.030 0.000 2.821 146 T HA -0.036 4.396 4.350 0.136 0.000 0.267 146 T C 1.625 176.362 174.700 0.061 0.000 1.046 146 T CA 0.725 62.846 62.100 0.036 0.000 1.139 146 T CB -0.090 68.788 68.868 0.017 0.000 0.871 146 T HN 0.180 nan 8.240 nan 0.000 0.454 147 L N 0.984 122.243 121.223 0.060 0.000 2.628 147 L HA 0.237 4.659 4.340 0.136 0.000 0.229 147 L C 0.595 177.515 176.870 0.084 0.000 1.137 147 L CA -0.208 54.709 54.840 0.128 0.000 0.909 147 L CB -0.294 41.804 42.059 0.065 0.000 1.137 147 L HN 0.084 nan 8.230 nan 0.000 0.470 148 S N 0.913 116.639 115.700 0.044 0.000 3.477 148 S HA -0.194 4.358 4.470 0.136 0.000 0.371 148 S C 0.475 175.043 174.600 -0.054 0.000 0.965 148 S CA 0.505 58.696 58.200 -0.014 0.000 1.239 148 S CB -1.158 62.017 63.200 -0.041 0.000 0.918 148 S HN 0.542 nan 8.310 nan 0.000 0.498 149 A N 0.884 123.685 122.820 -0.032 0.000 2.294 149 A HA 0.740 5.141 4.320 0.136 0.000 0.330 149 A C 0.213 177.778 177.584 -0.031 0.000 1.133 149 A CA -0.625 51.387 52.037 -0.042 0.000 0.836 149 A CB 0.785 19.763 19.000 -0.036 0.000 1.190 149 A HN 0.326 nan 8.150 nan 0.000 0.492 150 E N 0.139 120.320 120.200 -0.032 0.000 2.212 150 E HA 0.543 4.975 4.350 0.136 0.000 0.268 150 E C -0.574 176.018 176.600 -0.014 0.000 0.902 150 E CA -0.588 55.800 56.400 -0.020 0.000 0.779 150 E CB 2.154 31.842 29.700 -0.020 0.000 1.172 150 E HN 0.750 nan 8.360 nan 0.000 0.409 151 A N 2.045 124.862 122.820 -0.005 0.000 2.331 151 A HA 0.256 4.658 4.320 0.136 0.000 0.283 151 A C 0.455 178.042 177.584 0.005 0.000 1.142 151 A CA -0.118 51.920 52.037 0.002 0.000 0.812 151 A CB 0.652 19.661 19.000 0.015 0.000 1.074 151 A HN 0.502 nan 8.150 nan 0.000 0.497 152 Q N 0.358 120.162 119.800 0.007 0.000 2.423 152 Q HA 0.187 4.609 4.340 0.136 0.000 0.231 152 Q C 0.084 176.092 176.000 0.014 0.000 0.894 152 Q CA 0.768 56.576 55.803 0.009 0.000 0.938 152 Q CB 0.474 29.217 28.738 0.008 0.000 1.079 152 Q HN 0.826 nan 8.270 nan 0.000 0.552 153 N N -0.557 118.154 118.700 0.019 0.000 2.331 153 N HA 0.501 5.322 4.740 0.136 0.000 0.280 153 N C -1.837 173.697 175.510 0.039 0.000 1.155 153 N CA -0.464 52.601 53.050 0.026 0.000 0.822 153 N CB 1.470 39.972 38.487 0.025 0.000 1.619 153 N HN -0.081 nan 8.380 nan 0.000 0.476 154 I N 1.655 122.250 120.570 0.042 0.000 2.499 154 I HA 0.309 4.561 4.170 0.136 0.000 0.288 154 I C -0.472 175.674 176.117 0.049 0.000 1.048 154 I CA -0.953 60.383 61.300 0.059 0.000 1.062 154 I CB 1.814 39.846 38.000 0.053 0.000 1.238 154 I HN 0.481 nan 8.210 nan 0.000 0.426 155 N N 5.914 124.651 118.700 0.061 0.000 2.402 155 N HA 0.031 4.852 4.740 0.136 0.000 0.259 155 N C 0.747 176.263 175.510 0.010 0.000 1.167 155 N CA 0.251 53.320 53.050 0.032 0.000 0.949 155 N CB 0.776 39.282 38.487 0.032 0.000 1.212 155 N HN 0.471 nan 8.380 nan 0.000 0.493 156 E N 1.862 122.065 120.200 0.004 0.000 2.478 156 E HA -0.066 4.366 4.350 0.136 0.000 0.198 156 E C 0.068 176.654 176.600 -0.023 0.000 1.046 156 E CA 0.628 57.025 56.400 -0.005 0.000 0.870 156 E CB 0.422 30.122 29.700 0.000 0.000 0.818 156 E HN 0.625 nan 8.360 nan 0.000 0.527 157 E N 0.478 120.660 120.200 -0.030 0.000 2.481 157 E HA 0.045 4.477 4.350 0.136 0.000 0.198 157 E C 0.475 177.034 176.600 -0.069 0.000 1.027 157 E CA -0.057 56.319 56.400 -0.041 0.000 0.900 157 E CB 0.365 30.047 29.700 -0.029 0.000 0.993 157 E HN 0.065 nan 8.360 nan 0.000 0.482 158 R N 0.762 121.203 120.500 -0.098 0.000 2.265 158 R HA 0.346 4.767 4.340 0.136 0.000 0.328 158 R C 0.844 176.996 176.300 -0.247 0.000 0.969 158 R CA 0.137 56.127 56.100 -0.183 0.000 0.832 158 R CB 0.673 30.840 30.300 -0.222 0.000 1.139 158 R HN -0.133 nan 8.270 nan 0.000 0.457 159 K N 3.014 123.272 120.400 -0.236 0.000 2.284 159 K HA 0.150 4.552 4.320 0.136 0.000 0.198 159 K C 0.335 176.702 176.600 -0.388 0.000 1.048 159 K CA 1.037 57.185 56.287 -0.233 0.000 0.987 159 K CB 0.445 32.868 32.500 -0.128 0.000 0.800 159 K HN 0.364 nan 8.250 nan 0.000 0.486 160 V N 1.155 120.797 119.914 -0.454 0.000 2.656 160 V HA 0.572 4.774 4.120 0.136 0.000 0.307 160 V C -1.378 174.380 176.094 -0.560 0.000 1.051 160 V CA -1.089 60.961 62.300 -0.417 0.000 0.893 160 V CB 1.523 33.238 31.823 -0.181 0.000 0.999 160 V HN 0.349 nan 8.190 nan 0.000 0.426 161 F N 5.948 125.882 119.950 -0.027 0.000 2.350 161 F HA 0.456 5.061 4.527 0.131 0.000 0.365 161 F C -1.405 174.379 175.800 -0.026 0.000 1.122 161 F CA -2.144 55.842 58.000 -0.024 0.000 1.139 161 F CB 1.444 40.428 39.000 -0.026 0.000 1.220 161 F HN 0.354 nan 8.300 nan 0.000 0.499 162 P HA 0.151 nan 4.420 nan 0.000 0.252 162 P C 0.842 178.171 177.300 0.048 0.000 1.218 162 P CA 0.439 63.564 63.100 0.041 0.000 0.807 162 P CB 0.771 32.478 31.700 0.011 0.000 1.072 163 G N 1.304 110.143 108.800 0.066 0.000 2.714 163 G HA2 0.377 4.418 3.960 0.136 0.000 0.197 163 G HA3 0.377 4.418 3.960 0.136 0.000 0.197 163 G C -0.456 174.468 174.900 0.040 0.000 1.449 163 G CA -0.460 44.669 45.100 0.049 0.000 1.065 163 G HN 0.192 nan 8.290 nan 0.000 0.575 164 K N -1.089 119.332 120.400 0.034 0.000 2.156 164 K HA 0.646 5.047 4.320 0.136 0.000 0.250 164 K C -0.991 175.613 176.600 0.006 0.000 0.955 164 K CA -0.795 55.504 56.287 0.020 0.000 0.855 164 K CB 2.260 34.777 32.500 0.027 0.000 1.101 164 K HN 0.133 nan 8.250 nan 0.000 0.434 165 V N 2.137 122.041 119.914 -0.017 0.000 2.555 165 V HA 0.250 4.452 4.120 0.136 0.000 0.286 165 V C -0.337 175.738 176.094 -0.032 0.000 1.044 165 V CA -0.521 61.758 62.300 -0.036 0.000 1.026 165 V CB 1.000 32.786 31.823 -0.062 0.000 0.981 165 V HN 0.576 nan 8.190 nan 0.000 0.480 166 V N 4.771 124.668 119.914 -0.029 0.000 2.777 166 V HA 0.310 4.512 4.120 0.136 0.000 0.306 166 V C -0.361 175.712 176.094 -0.035 0.000 1.112 166 V CA -0.672 61.611 62.300 -0.028 0.000 0.917 166 V CB 2.408 34.234 31.823 0.005 0.000 1.018 166 V HN 0.587 nan 8.190 nan 0.000 0.426 167 V N 3.732 123.615 119.914 -0.052 0.000 2.455 167 V HA 0.438 4.640 4.120 0.136 0.000 0.273 167 V C 0.895 176.963 176.094 -0.044 0.000 1.045 167 V CA 0.035 62.308 62.300 -0.044 0.000 0.976 167 V CB 1.423 33.218 31.823 -0.046 0.000 0.993 167 V HN 1.028 nan 8.190 nan 0.000 0.475 168 A N 4.548 127.357 122.820 -0.018 0.000 2.922 168 A HA 0.616 5.018 4.320 0.136 0.000 0.298 168 A C 1.238 178.818 177.584 -0.006 0.000 1.588 168 A CA 0.321 52.357 52.037 -0.002 0.000 1.288 168 A CB 0.071 19.080 19.000 0.016 0.000 1.130 168 A HN 1.125 nan 8.150 nan 0.000 0.557 169 A N 2.446 125.249 122.820 -0.028 0.000 2.095 169 A HA 0.376 4.778 4.320 0.136 0.000 0.212 169 A C 1.084 178.663 177.584 -0.008 0.000 1.162 169 A CA 0.465 52.486 52.037 -0.026 0.000 0.753 169 A CB -0.270 18.698 19.000 -0.053 0.000 0.840 169 A HN 0.683 nan 8.150 nan 0.000 0.468 170 M N -0.265 119.339 119.600 0.007 0.000 1.801 170 M HA 0.226 4.787 4.480 0.136 0.000 0.211 170 M C 0.437 176.763 176.300 0.044 0.000 1.304 170 M CA 0.419 55.745 55.300 0.044 0.000 0.912 170 M CB -0.105 32.569 32.600 0.122 0.000 1.257 170 M HN 0.201 nan 8.290 nan 0.000 0.458 171 Q N -0.343 119.489 119.800 0.053 0.000 2.259 171 Q HA 0.423 4.845 4.340 0.136 0.000 0.246 171 Q C 1.024 177.050 176.000 0.043 0.000 0.920 171 Q CA -0.067 55.759 55.803 0.039 0.000 0.895 171 Q CB 1.324 30.082 28.738 0.033 0.000 1.220 171 Q HN 0.832 nan 8.270 nan 0.000 0.439 172 A N 2.791 125.629 122.820 0.030 0.000 1.954 172 A HA -0.320 4.082 4.320 0.136 0.000 0.222 172 A C 1.566 179.168 177.584 0.029 0.000 1.199 172 A CA 2.365 54.419 52.037 0.028 0.000 0.657 172 A CB -0.417 18.594 19.000 0.018 0.000 0.823 172 A HN 0.829 nan 8.150 nan 0.000 0.463 173 E N 0.004 120.220 120.200 0.025 0.000 2.208 173 E HA -0.011 4.420 4.350 0.136 0.000 0.193 173 E C 1.959 178.571 176.600 0.020 0.000 0.988 173 E CA 1.143 57.554 56.400 0.018 0.000 0.828 173 E CB -0.224 29.484 29.700 0.013 0.000 0.763 173 E HN 0.556 nan 8.360 nan 0.000 0.478 174 S N 0.327 116.052 115.700 0.041 0.000 2.528 174 S HA 0.124 4.676 4.470 0.136 0.000 0.219 174 S C 1.711 176.363 174.600 0.086 0.000 0.985 174 S CA 0.009 58.243 58.200 0.056 0.000 0.914 174 S CB -0.025 63.239 63.200 0.108 0.000 0.776 174 S HN 0.142 nan 8.310 nan 0.000 0.526 175 L N 2.141 123.418 121.223 0.091 0.000 2.079 175 L HA -0.191 4.231 4.340 0.136 0.000 0.210 175 L C 2.422 179.340 176.870 0.080 0.000 1.081 175 L CA 1.307 56.217 54.840 0.117 0.000 0.752 175 L CB -0.586 41.519 42.059 0.077 0.000 0.896 175 L HN 0.420 nan 8.230 nan 0.000 0.433 176 K N 0.653 121.066 120.400 0.022 0.000 2.442 176 K HA -0.180 4.222 4.320 0.136 0.000 0.198 176 K C 1.459 178.019 176.600 -0.066 0.000 1.044 176 K CA 1.469 57.749 56.287 -0.011 0.000 0.948 176 K CB -0.254 32.236 32.500 -0.017 0.000 0.762 176 K HN 0.574 nan 8.250 nan 0.000 0.472 177 E N -0.123 119.982 120.200 -0.159 0.000 2.400 177 E HA -0.022 4.410 4.350 0.136 0.000 0.195 177 E C 0.805 177.117 176.600 -0.480 0.000 1.012 177 E CA 0.132 56.314 56.400 -0.363 0.000 0.875 177 E CB -0.042 29.329 29.700 -0.549 0.000 0.859 177 E HN 0.350 nan 8.360 nan 0.000 0.498 178 F N 0.976 120.929 119.950 0.006 0.000 2.712 178 F HA 0.409 5.013 4.527 0.128 0.000 0.297 178 F C 0.900 176.704 175.800 0.006 0.000 1.114 178 F CA -0.220 57.784 58.000 0.007 0.000 1.305 178 F CB 0.802 39.804 39.000 0.005 0.000 1.086 178 F HN -0.149 nan 8.300 nan 0.000 0.599 179 I N -0.486 120.176 120.570 0.153 0.000 2.509 179 I HA 0.420 4.672 4.170 0.136 0.000 0.293 179 I C -0.310 175.840 176.117 0.056 0.000 1.020 179 I CA -0.569 60.792 61.300 0.101 0.000 1.088 179 I CB 1.997 40.054 38.000 0.095 0.000 1.267 179 I HN -0.233 nan 8.210 nan 0.000 0.430 180 S N 3.811 119.540 115.700 0.048 0.000 2.549 180 S HA 0.236 4.788 4.470 0.136 0.000 0.280 180 S C -0.748 173.872 174.600 0.034 0.000 1.109 180 S CA -0.675 57.545 58.200 0.034 0.000 0.905 180 S CB 1.566 64.786 63.200 0.033 0.000 1.081 180 S HN 0.684 nan 8.310 nan 0.000 0.477 181 E N 1.714 121.930 120.200 0.027 0.000 2.820 181 E HA 0.216 4.648 4.350 0.136 0.000 0.251 181 E C 1.129 177.750 176.600 0.035 0.000 0.944 181 E CA 1.478 57.895 56.400 0.028 0.000 0.955 181 E CB -0.364 29.348 29.700 0.021 0.000 0.904 181 E HN 1.027 nan 8.360 nan 0.000 0.513 182 G N 3.728 112.556 108.800 0.046 0.000 2.213 182 G HA2 -0.222 3.820 3.960 0.136 0.000 0.226 182 G HA3 -0.222 3.820 3.960 0.136 0.000 0.226 182 G C -0.076 174.868 174.900 0.075 0.000 0.992 182 G CA 0.034 45.170 45.100 0.060 0.000 0.632 182 G HN 0.655 nan 8.290 nan 0.000 0.511 183 D N 0.240 120.675 120.400 0.058 0.000 2.361 183 D HA 0.469 5.191 4.640 0.136 0.000 0.239 183 D C 0.608 176.935 176.300 0.045 0.000 1.200 183 D CA 0.223 54.253 54.000 0.050 0.000 0.915 183 D CB 0.662 41.488 40.800 0.043 0.000 1.170 183 D HN 0.192 nan 8.370 nan 0.000 0.444 184 I N 0.905 121.485 120.570 0.017 0.000 2.330 184 I HA 0.384 4.635 4.170 0.136 0.000 0.289 184 I C 0.087 176.186 176.117 -0.030 0.000 1.001 184 I CA -0.436 60.845 61.300 -0.030 0.000 1.193 184 I CB 1.341 39.295 38.000 -0.076 0.000 1.345 184 I HN 0.221 nan 8.210 nan 0.000 0.461 185 A N 7.598 130.401 122.820 -0.028 0.000 2.288 185 A HA 0.797 5.199 4.320 0.136 0.000 0.320 185 A C -0.375 177.193 177.584 -0.027 0.000 1.217 185 A CA -0.473 51.554 52.037 -0.016 0.000 0.840 185 A CB 0.327 19.329 19.000 0.003 0.000 1.179 185 A HN 0.655 nan 8.150 nan 0.000 0.504 186 I N 2.425 122.979 120.570 -0.026 0.000 2.315 186 I HA 0.533 4.785 4.170 0.136 0.000 0.291 186 I C 0.543 176.657 176.117 -0.006 0.000 1.006 186 I CA 0.185 61.472 61.300 -0.022 0.000 1.265 186 I CB 1.507 39.490 38.000 -0.028 0.000 1.387 186 I HN 0.723 nan 8.210 nan 0.000 0.475 187 A N 4.640 127.463 122.820 0.004 0.000 2.515 187 A HA 0.872 5.274 4.320 0.136 0.000 0.296 187 A C -0.036 177.567 177.584 0.032 0.000 1.094 187 A CA -0.438 51.608 52.037 0.015 0.000 0.718 187 A CB 1.312 20.320 19.000 0.014 0.000 1.307 187 A HN 0.710 nan 8.150 nan 0.000 0.408 188 G N -0.842 107.980 108.800 0.037 0.000 2.531 188 G HA2 0.367 4.408 3.960 0.136 0.000 0.253 188 G HA3 0.367 4.408 3.960 0.136 0.000 0.253 188 G C 0.261 175.193 174.900 0.053 0.000 1.439 188 G CA 0.466 45.602 45.100 0.060 0.000 1.056 188 G HN 0.618 nan 8.290 nan 0.000 0.555 189 D N -0.488 119.931 120.400 0.032 0.000 2.312 189 D HA -0.033 4.689 4.640 0.136 0.000 0.211 189 D C 1.020 177.292 176.300 -0.046 0.000 0.964 189 D CA 0.064 54.037 54.000 -0.046 0.000 0.877 189 D CB 0.012 40.642 40.800 -0.283 0.000 0.924 189 D HN 0.191 nan 8.370 nan 0.000 0.515 190 R N 0.165 120.648 120.500 -0.027 0.000 2.446 190 R HA 0.184 4.606 4.340 0.136 0.000 0.314 190 R C 1.092 177.386 176.300 -0.010 0.000 1.003 190 R CA 0.074 56.161 56.100 -0.022 0.000 1.018 190 R CB 0.847 31.141 30.300 -0.011 0.000 0.945 190 R HN -0.042 nan 8.270 nan 0.000 0.419 191 A N 3.458 126.270 122.820 -0.013 0.000 2.014 191 A HA -0.176 4.225 4.320 0.136 0.000 0.218 191 A C 2.004 179.588 177.584 -0.000 0.000 1.163 191 A CA 1.196 53.230 52.037 -0.005 0.000 0.652 191 A CB -0.193 18.803 19.000 -0.007 0.000 0.808 191 A HN 0.894 nan 8.150 nan 0.000 0.449 192 E N -0.143 120.056 120.200 -0.001 0.000 2.072 192 E HA -0.167 4.264 4.350 0.136 0.000 0.191 192 E C 1.709 178.314 176.600 0.008 0.000 0.985 192 E CA 1.260 57.662 56.400 0.003 0.000 0.801 192 E CB -0.107 29.595 29.700 0.002 0.000 0.750 192 E HN 0.462 nan 8.360 nan 0.000 0.452 193 I N 1.307 121.882 120.570 0.008 0.000 2.202 193 I HA -0.237 4.015 4.170 0.136 0.000 0.242 193 I C 2.415 178.541 176.117 0.015 0.000 1.091 193 I CA 1.361 62.669 61.300 0.014 0.000 1.368 193 I CB -1.311 36.697 38.000 0.014 0.000 1.058 193 I HN 0.266 nan 8.210 nan 0.000 0.410 194 Q N 0.438 120.245 119.800 0.012 0.000 2.096 194 Q HA -0.173 4.249 4.340 0.136 0.000 0.204 194 Q C 2.343 178.351 176.000 0.013 0.000 0.982 194 Q CA 2.060 57.870 55.803 0.012 0.000 0.850 194 Q CB -0.221 28.524 28.738 0.011 0.000 0.901 194 Q HN 0.555 nan 8.270 nan 0.000 0.422 195 A N 0.578 123.405 122.820 0.011 0.000 1.970 195 A HA -0.171 4.230 4.320 0.136 0.000 0.216 195 A C 1.893 179.485 177.584 0.013 0.000 1.170 195 A CA 1.420 53.464 52.037 0.011 0.000 0.645 195 A CB -0.255 18.750 19.000 0.008 0.000 0.816 195 A HN 0.274 nan 8.150 nan 0.000 0.447 196 E N 0.374 120.583 120.200 0.014 0.000 2.152 196 E HA -0.072 4.359 4.350 0.136 0.000 0.192 196 E C 1.743 178.355 176.600 0.020 0.000 0.983 196 E CA 0.951 57.361 56.400 0.017 0.000 0.818 196 E CB -0.417 29.295 29.700 0.019 0.000 0.758 196 E HN 0.590 nan 8.360 nan 0.000 0.467 197 L N -0.042 121.194 121.223 0.021 0.000 2.056 197 L HA -0.119 4.303 4.340 0.136 0.000 0.207 197 L C 2.421 179.305 176.870 0.023 0.000 1.078 197 L CA 1.006 55.861 54.840 0.024 0.000 0.749 197 L CB -0.354 41.718 42.059 0.022 0.000 0.901 197 L HN 0.208 nan 8.230 nan 0.000 0.433 198 I N -0.145 120.437 120.570 0.020 0.000 2.252 198 I HA -0.290 3.962 4.170 0.136 0.000 0.245 198 I C 2.617 178.745 176.117 0.019 0.000 1.102 198 I CA 1.349 62.661 61.300 0.020 0.000 1.385 198 I CB -0.214 37.797 38.000 0.018 0.000 1.064 198 I HN 0.312 nan 8.210 nan 0.000 0.414 199 E N 1.329 121.539 120.200 0.017 0.000 2.204 199 E HA -0.202 4.230 4.350 0.136 0.000 0.195 199 E C 2.028 178.638 176.600 0.015 0.000 0.990 199 E CA 1.019 57.427 56.400 0.014 0.000 0.821 199 E CB -0.035 29.672 29.700 0.012 0.000 0.750 199 E HN 0.490 nan 8.360 nan 0.000 0.477 200 L N 0.520 121.755 121.223 0.019 0.000 2.599 200 L HA 0.094 4.515 4.340 0.136 0.000 0.230 200 L C 0.207 177.090 176.870 0.023 0.000 1.141 200 L CA 0.243 55.095 54.840 0.020 0.000 0.877 200 L CB -0.112 41.962 42.059 0.024 0.000 1.009 200 L HN 0.074 nan 8.230 nan 0.000 0.447 201 K N -0.071 120.344 120.400 0.024 0.000 3.150 201 K HA -0.149 4.253 4.320 0.136 0.000 0.267 201 K C 0.065 176.688 176.600 0.038 0.000 1.028 201 K CA 0.381 56.685 56.287 0.028 0.000 0.753 201 K CB -2.104 30.410 32.500 0.023 0.000 1.288 201 K HN 0.301 nan 8.250 nan 0.000 0.473 202 V N -1.032 118.906 119.914 0.040 0.000 2.901 202 V HA -0.002 4.199 4.120 0.136 0.000 0.307 202 V C 1.668 177.806 176.094 0.074 0.000 1.084 202 V CA 0.636 62.966 62.300 0.050 0.000 1.184 202 V CB 1.764 33.609 31.823 0.038 0.000 0.941 202 V HN 0.434 nan 8.190 nan 0.000 0.493 203 S N 3.171 118.937 115.700 0.110 0.000 2.461 203 S HA 0.182 4.734 4.470 0.136 0.000 0.228 203 S C 0.290 175.041 174.600 0.252 0.000 1.005 203 S CA 0.638 58.953 58.200 0.192 0.000 0.942 203 S CB -0.231 63.123 63.200 0.257 0.000 0.776 203 S HN 1.081 nan 8.310 nan 0.000 0.514 204 L N 0.818 122.106 121.223 0.108 0.000 2.562 204 L HA 0.632 5.054 4.340 0.136 0.000 0.266 204 L C -1.668 175.169 176.870 -0.055 0.000 0.949 204 L CA -0.853 53.964 54.840 -0.038 0.000 0.879 204 L CB 2.021 43.856 42.059 -0.374 0.000 1.278 204 L HN 0.230 nan 8.230 nan 0.000 0.404 205 L N 6.458 127.658 121.223 -0.037 0.000 2.265 205 L HA 0.611 5.033 4.340 0.136 0.000 0.289 205 L C -0.910 175.930 176.870 -0.049 0.000 1.033 205 L CA 0.037 54.859 54.840 -0.030 0.000 0.814 205 L CB 0.805 42.862 42.059 -0.004 0.000 1.203 205 L HN 0.527 nan 8.230 nan 0.000 0.423 206 I N 6.333 126.871 120.570 -0.054 0.000 2.328 206 I HA 0.296 4.548 4.170 0.136 0.000 0.287 206 I C -0.490 175.614 176.117 -0.020 0.000 1.012 206 I CA -0.835 60.435 61.300 -0.051 0.000 1.195 206 I CB 1.397 39.356 38.000 -0.069 0.000 1.350 206 I HN 0.217 nan 8.210 nan 0.000 0.464 207 V N 5.480 125.388 119.914 -0.009 0.000 2.432 207 V HA 0.239 4.440 4.120 0.136 0.000 0.275 207 V C 0.834 176.935 176.094 0.013 0.000 1.043 207 V CA -0.416 61.893 62.300 0.015 0.000 0.925 207 V CB 1.361 33.201 31.823 0.029 0.000 0.985 207 V HN 0.869 nan 8.190 nan 0.000 0.466 208 T N 1.184 115.758 114.554 0.033 0.000 2.824 208 T HA 0.595 5.026 4.350 0.136 0.000 0.277 208 T C 1.195 175.891 174.700 -0.007 0.000 0.975 208 T CA 0.248 62.361 62.100 0.022 0.000 0.966 208 T CB 1.358 70.255 68.868 0.048 0.000 1.054 208 T HN 1.728 nan 8.240 nan 0.000 0.533 209 G N -0.539 108.207 108.800 -0.090 0.000 2.184 209 G HA2 0.098 4.140 3.960 0.136 0.000 0.264 209 G HA3 0.098 4.140 3.960 0.136 0.000 0.264 209 G C 1.208 175.746 174.900 -0.604 0.000 0.975 209 G CA 0.616 45.529 45.100 -0.312 0.000 0.642 209 G HN 2.405 nan 8.290 nan 0.000 0.536 210 G N -1.229 107.365 108.800 -0.343 0.000 2.148 210 G HA2 -0.295 3.746 3.960 0.136 0.000 0.254 210 G HA3 -0.295 3.746 3.960 0.136 0.000 0.254 210 G C 0.139 174.908 174.900 -0.217 0.000 0.981 210 G CA 1.017 45.957 45.100 -0.267 0.000 0.670 210 G HN 1.428 nan 8.290 nan 0.000 0.528 211 H N 1.710 120.769 119.070 -0.019 0.000 2.998 211 H HA 0.371 5.009 4.556 0.136 0.000 0.241 211 H C 0.759 176.079 175.328 -0.013 0.000 1.852 211 H CA 0.144 56.184 56.048 -0.013 0.000 1.419 211 H CB -0.062 29.696 29.762 -0.008 0.000 1.793 211 H HN 0.216 nan 8.280 nan 0.000 0.553 212 T N 4.618 119.215 114.554 0.072 0.000 2.819 212 T HA -0.042 4.390 4.350 0.136 0.000 0.282 212 T C -1.663 173.066 174.700 0.049 0.000 1.013 212 T CA -0.898 61.227 62.100 0.040 0.000 1.159 212 T CB 0.409 69.289 68.868 0.020 0.000 1.007 212 T HN 0.479 nan 8.240 nan 0.000 0.514 213 P HA 0.198 nan 4.420 nan 0.000 0.275 213 P C -0.005 177.306 177.300 0.018 0.000 1.266 213 P CA -0.674 62.443 63.100 0.027 0.000 0.793 213 P CB 0.459 32.172 31.700 0.021 0.000 1.074 214 S N -0.743 114.964 115.700 0.012 0.000 2.593 214 S HA 0.093 4.644 4.470 0.136 0.000 0.269 214 S C 1.290 175.895 174.600 0.008 0.000 1.334 214 S CA -0.446 57.759 58.200 0.008 0.000 1.015 214 S CB 0.578 63.780 63.200 0.003 0.000 0.912 214 S HN 0.502 nan 8.310 nan 0.000 0.541 215 K N 0.682 121.086 120.400 0.007 0.000 2.152 215 K HA -0.206 4.195 4.320 0.136 0.000 0.206 215 K C 2.168 178.771 176.600 0.006 0.000 1.048 215 K CA 1.744 58.035 56.287 0.006 0.000 0.933 215 K CB -0.283 32.220 32.500 0.005 0.000 0.721 215 K HN 0.889 nan 8.250 nan 0.000 0.447 216 E N 0.600 120.803 120.200 0.005 0.000 2.038 216 E HA -0.214 4.218 4.350 0.136 0.000 0.195 216 E C 1.907 178.511 176.600 0.007 0.000 1.000 216 E CA 1.277 57.680 56.400 0.005 0.000 0.803 216 E CB -0.008 29.694 29.700 0.004 0.000 0.750 216 E HN 0.212 nan 8.360 nan 0.000 0.448 217 I N 1.280 121.854 120.570 0.007 0.000 2.252 217 I HA -0.240 4.012 4.170 0.136 0.000 0.245 217 I C 2.569 178.692 176.117 0.010 0.000 1.102 217 I CA 1.062 62.367 61.300 0.009 0.000 1.385 217 I CB -0.792 37.214 38.000 0.009 0.000 1.064 217 I HN 0.311 nan 8.210 nan 0.000 0.414 218 I N 0.751 121.328 120.570 0.010 0.000 2.264 218 I HA -0.301 3.950 4.170 0.136 0.000 0.248 218 I C 2.516 178.640 176.117 0.011 0.000 1.111 218 I CA 1.440 62.746 61.300 0.011 0.000 1.382 218 I CB -0.264 37.742 38.000 0.010 0.000 1.060 218 I HN 0.214 nan 8.210 nan 0.000 0.418 219 E N 1.071 121.277 120.200 0.009 0.000 2.158 219 E HA -0.189 4.243 4.350 0.136 0.000 0.191 219 E C 1.982 178.588 176.600 0.009 0.000 0.982 219 E CA 0.822 57.227 56.400 0.009 0.000 0.823 219 E CB -0.093 29.611 29.700 0.007 0.000 0.766 219 E HN 0.276 nan 8.360 nan 0.000 0.468 220 L N 0.045 121.273 121.223 0.010 0.000 2.093 220 L HA 0.042 4.463 4.340 0.136 0.000 0.208 220 L C 2.158 179.036 176.870 0.013 0.000 1.085 220 L CA 1.864 56.711 54.840 0.010 0.000 0.755 220 L CB -0.729 41.336 42.059 0.010 0.000 0.904 220 L HN 0.225 nan 8.230 nan 0.000 0.435 221 A N -0.960 121.869 122.820 0.015 0.000 1.898 221 A HA -0.203 4.199 4.320 0.136 0.000 0.216 221 A C 2.348 179.943 177.584 0.019 0.000 1.181 221 A CA 1.652 53.700 52.037 0.019 0.000 0.620 221 A CB -0.443 18.569 19.000 0.020 0.000 0.819 221 A HN 0.389 nan 8.150 nan 0.000 0.442 222 K N -0.351 120.058 120.400 0.016 0.000 2.032 222 K HA -0.192 4.210 4.320 0.136 0.000 0.209 222 K C 2.247 178.855 176.600 0.013 0.000 1.048 222 K CA 1.725 58.020 56.287 0.015 0.000 0.927 222 K CB -0.185 32.322 32.500 0.012 0.000 0.712 222 K HN 0.497 nan 8.250 nan 0.000 0.441 223 K N 0.752 121.158 120.400 0.011 0.000 2.057 223 K HA -0.114 4.288 4.320 0.136 0.000 0.207 223 K C 1.329 177.935 176.600 0.011 0.000 1.049 223 K CA 1.340 57.633 56.287 0.010 0.000 0.931 223 K CB 0.085 32.590 32.500 0.009 0.000 0.714 223 K HN 0.128 nan 8.250 nan 0.000 0.440 224 N N 0.998 119.705 118.700 0.013 0.000 2.280 224 N HA -0.009 4.813 4.740 0.136 0.000 0.192 224 N C -0.701 174.820 175.510 0.018 0.000 1.109 224 N CA 0.293 53.352 53.050 0.014 0.000 0.855 224 N CB 0.163 38.660 38.487 0.016 0.000 0.974 224 N HN 0.246 nan 8.380 nan 0.000 0.482 225 N N 0.574 119.286 118.700 0.019 0.000 2.756 225 N HA -0.132 4.690 4.740 0.136 0.000 0.248 225 N C -1.221 174.310 175.510 0.035 0.000 1.062 225 N CA 0.214 53.278 53.050 0.023 0.000 0.696 225 N CB -0.682 37.814 38.487 0.015 0.000 0.946 225 N HN 0.177 nan 8.380 nan 0.000 0.548 226 I N 0.954 121.548 120.570 0.040 0.000 2.321 226 I HA 0.164 4.416 4.170 0.136 0.000 0.291 226 I C 1.062 177.217 176.117 0.064 0.000 0.998 226 I CA -0.083 61.250 61.300 0.055 0.000 1.227 226 I CB 0.876 38.902 38.000 0.043 0.000 1.368 226 I HN 0.002 nan 8.210 nan 0.000 0.466 227 T N 6.172 120.788 114.554 0.103 0.000 2.888 227 T HA 0.375 4.806 4.350 0.136 0.000 0.301 227 T C 0.263 174.994 174.700 0.052 0.000 1.001 227 T CA -0.140 62.024 62.100 0.107 0.000 1.147 227 T CB 0.805 69.805 68.868 0.220 0.000 0.931 227 T HN 0.329 nan 8.240 nan 0.000 0.541 228 V N 5.404 125.336 119.914 0.029 0.000 2.638 228 V HA 0.672 4.873 4.120 0.136 0.000 0.306 228 V C 0.005 176.095 176.094 -0.006 0.000 1.052 228 V CA -0.967 61.336 62.300 0.005 0.000 0.885 228 V CB 1.475 33.304 31.823 0.011 0.000 0.999 228 V HN 0.891 nan 8.190 nan 0.000 0.424 229 I N 0.685 121.239 120.570 -0.026 0.000 3.174 229 I HA 0.891 5.143 4.170 0.136 0.000 0.313 229 I C -0.757 175.343 176.117 -0.028 0.000 1.155 229 I CA -0.535 60.748 61.300 -0.029 0.000 0.977 229 I CB 2.938 40.909 38.000 -0.047 0.000 1.248 229 I HN 0.475 nan 8.210 nan 0.000 0.453 230 T N 1.469 116.006 114.554 -0.029 0.000 2.879 230 T HA 0.459 4.890 4.350 0.136 0.000 0.290 230 T C -0.547 174.121 174.700 -0.053 0.000 0.993 230 T CA -0.382 61.699 62.100 -0.032 0.000 0.975 230 T CB 1.651 70.504 68.868 -0.024 0.000 0.981 230 T HN 0.831 nan 8.240 nan 0.000 0.439 231 T N 2.840 117.356 114.554 -0.062 0.000 2.940 231 T HA 0.528 4.960 4.350 0.136 0.000 0.288 231 T C -1.776 172.824 174.700 -0.166 0.000 1.033 231 T CA -2.520 59.520 62.100 -0.101 0.000 1.033 231 T CB 1.417 70.263 68.868 -0.037 0.000 1.079 231 T HN 0.199 nan 8.240 nan 0.000 0.496 232 P HA 0.077 nan 4.420 nan 0.000 0.236 232 P C 0.104 177.258 177.300 -0.243 0.000 1.177 232 P CA 0.412 63.328 63.100 -0.305 0.000 0.773 232 P CB -0.007 31.480 31.700 -0.355 0.000 0.878 233 H N 1.365 120.404 119.070 -0.052 0.000 2.562 233 H HA 0.107 4.745 4.556 0.137 0.000 0.352 233 H C 0.750 176.065 175.328 -0.023 0.000 1.125 233 H CA -0.254 55.774 56.048 -0.034 0.000 1.379 233 H CB 0.529 30.269 29.762 -0.037 0.000 1.464 233 H HN 0.168 nan 8.280 nan 0.000 0.563 234 D N -0.101 120.388 120.400 0.149 0.000 2.393 234 D HA -0.052 4.670 4.640 0.136 0.000 0.246 234 D C 1.062 177.421 176.300 0.098 0.000 1.275 234 D CA -0.122 53.943 54.000 0.107 0.000 0.979 234 D CB 0.398 41.265 40.800 0.112 0.000 1.101 234 D HN 0.419 nan 8.370 nan 0.000 0.505 235 S N -0.491 115.263 115.700 0.090 0.000 2.406 235 S HA -0.159 4.393 4.470 0.136 0.000 0.228 235 S C 1.879 176.521 174.600 0.069 0.000 1.020 235 S CA 0.424 58.660 58.200 0.061 0.000 0.965 235 S CB -0.853 62.375 63.200 0.047 0.000 0.798 235 S HN 0.540 nan 8.310 nan 0.000 0.488 236 F N 3.347 123.283 119.950 -0.023 0.000 2.102 236 F HA -0.087 4.521 4.527 0.136 0.000 0.298 236 F C 2.298 178.070 175.800 -0.048 0.000 1.105 236 F CA 1.943 59.921 58.000 -0.037 0.000 1.239 236 F CB -1.122 37.859 39.000 -0.032 0.000 0.991 236 F HN 0.167 nan 8.300 nan 0.000 0.474 237 T N 0.779 115.231 114.554 -0.170 0.000 2.777 237 T HA -0.078 4.353 4.350 0.136 0.000 0.266 237 T C 2.258 176.767 174.700 -0.319 0.000 1.040 237 T CA 1.347 63.242 62.100 -0.341 0.000 1.141 237 T CB -0.885 67.882 68.868 -0.169 0.000 0.868 237 T HN 0.372 nan 8.240 nan 0.000 0.444 238 A N 1.472 124.200 122.820 -0.153 0.000 1.940 238 A HA -0.106 4.295 4.320 0.136 0.000 0.219 238 A C 2.586 180.080 177.584 -0.151 0.000 1.176 238 A CA 1.934 53.908 52.037 -0.104 0.000 0.631 238 A CB -0.823 18.167 19.000 -0.018 0.000 0.814 238 A HN 0.443 nan 8.150 nan 0.000 0.446 239 S N -1.040 114.551 115.700 -0.182 0.000 2.383 239 S HA -0.125 4.427 4.470 0.136 0.000 0.227 239 S C 2.058 176.510 174.600 -0.248 0.000 1.026 239 S CA 1.283 59.370 58.200 -0.188 0.000 0.981 239 S CB -0.267 62.837 63.200 -0.160 0.000 0.818 239 S HN 0.688 nan 8.310 nan 0.000 0.472 240 R N 0.650 120.935 120.500 -0.360 0.000 2.153 240 R HA 0.138 4.560 4.340 0.136 0.000 0.218 240 R C 1.792 177.984 176.300 -0.179 0.000 1.072 240 R CA 0.775 56.671 56.100 -0.340 0.000 0.990 240 R CB -0.104 29.848 30.300 -0.580 0.000 0.889 240 R HN 0.348 nan 8.270 nan 0.000 0.452 241 L N 0.060 121.165 121.223 -0.196 0.000 2.354 241 L HA 0.060 4.482 4.340 0.136 0.000 0.212 241 L C 2.276 179.099 176.870 -0.078 0.000 1.091 241 L CA 0.215 54.978 54.840 -0.127 0.000 0.828 241 L CB -0.062 41.888 42.059 -0.183 0.000 0.973 241 L HN 0.210 nan 8.230 nan 0.000 0.461 242 I N 0.500 121.011 120.570 -0.098 0.000 2.454 242 I HA -0.224 4.028 4.170 0.136 0.000 0.254 242 I C 2.235 178.316 176.117 -0.060 0.000 1.156 242 I CA 1.086 62.339 61.300 -0.078 0.000 1.433 242 I CB 0.280 38.224 38.000 -0.095 0.000 1.082 242 I HN 0.184 nan 8.210 nan 0.000 0.432 243 V N -1.847 118.028 119.914 -0.065 0.000 3.141 243 V HA -0.162 4.040 4.120 0.136 0.000 0.265 243 V C 1.812 177.917 176.094 0.018 0.000 1.126 243 V CA 1.081 63.357 62.300 -0.040 0.000 1.141 243 V CB -0.924 30.849 31.823 -0.084 0.000 0.743 243 V HN 0.486 nan 8.190 nan 0.000 0.492 244 Q N 1.671 121.486 119.800 0.026 0.000 2.482 244 Q HA -0.000 4.421 4.340 0.136 0.000 0.209 244 Q C 2.191 178.211 176.000 0.033 0.000 0.961 244 Q CA 1.165 56.991 55.803 0.039 0.000 0.945 244 Q CB -0.010 28.743 28.738 0.025 0.000 1.012 244 Q HN 0.908 nan 8.270 nan 0.000 0.515 245 S N -0.440 115.270 115.700 0.017 0.000 2.524 245 S HA 0.103 4.655 4.470 0.136 0.000 0.216 245 S C 0.782 175.397 174.600 0.025 0.000 0.987 245 S CA -0.385 57.826 58.200 0.017 0.000 0.909 245 S CB -0.094 63.103 63.200 -0.004 0.000 0.781 245 S HN 0.195 nan 8.310 nan 0.000 0.521 246 L N 3.352 124.591 121.223 0.028 0.000 2.559 246 L HA 0.200 4.622 4.340 0.136 0.000 0.282 246 L C -2.087 174.823 176.870 0.067 0.000 1.232 246 L CA -1.385 53.478 54.840 0.038 0.000 0.885 246 L CB -0.109 41.996 42.059 0.077 0.000 1.131 246 L HN 0.160 nan 8.230 nan 0.000 0.498 247 P HA 0.007 nan 4.420 nan 0.000 0.275 247 P C 0.894 178.261 177.300 0.111 0.000 1.227 247 P CA -0.381 62.768 63.100 0.081 0.000 0.781 247 P CB 1.109 32.851 31.700 0.071 0.000 0.906 248 V N 0.365 120.332 119.914 0.087 0.000 2.469 248 V HA -0.239 3.963 4.120 0.136 0.000 0.251 248 V C 1.716 177.860 176.094 0.083 0.000 1.064 248 V CA 2.357 64.706 62.300 0.082 0.000 1.066 248 V CB -1.692 30.168 31.823 0.061 0.000 0.667 248 V HN 0.538 nan 8.190 nan 0.000 0.461 249 D N -0.850 119.603 120.400 0.089 0.000 2.348 249 D HA -0.222 4.500 4.640 0.136 0.000 0.216 249 D C 1.880 178.251 176.300 0.118 0.000 0.970 249 D CA 0.991 55.039 54.000 0.080 0.000 0.889 249 D CB -0.603 40.238 40.800 0.069 0.000 0.912 249 D HN 0.584 nan 8.370 nan 0.000 0.524 250 Y N 0.564 120.876 120.300 0.019 0.000 2.395 250 Y HA 0.069 4.691 4.550 0.121 0.000 0.293 250 Y C 1.922 177.833 175.900 0.017 0.000 1.123 250 Y CA 0.783 58.894 58.100 0.019 0.000 1.227 250 Y CB 0.293 38.766 38.460 0.022 0.000 1.012 250 Y HN -0.091 nan 8.280 nan 0.000 0.552 251 V N 1.098 121.028 119.914 0.026 0.000 3.212 251 V HA -0.019 4.183 4.120 0.136 0.000 0.244 251 V C 1.149 177.214 176.094 -0.048 0.000 1.151 251 V CA 0.630 62.909 62.300 -0.036 0.000 1.119 251 V CB -0.202 31.659 31.823 0.064 0.000 0.838 251 V HN 0.346 nan 8.190 nan 0.000 0.470 252 M N 0.228 119.816 119.600 -0.020 0.000 2.250 252 M HA 0.189 4.751 4.480 0.136 0.000 0.325 252 M C 0.160 176.431 176.300 -0.049 0.000 1.084 252 M CA 0.578 55.863 55.300 -0.025 0.000 1.161 252 M CB -0.180 32.416 32.600 -0.007 0.000 1.481 252 M HN 0.058 nan 8.290 nan 0.000 0.449 253 T N 3.327 117.847 114.554 -0.056 0.000 2.817 253 T HA 0.131 4.563 4.350 0.136 0.000 0.295 253 T C 0.589 175.257 174.700 -0.053 0.000 0.958 253 T CA -0.069 61.991 62.100 -0.066 0.000 1.157 253 T CB 0.609 69.418 68.868 -0.098 0.000 0.898 253 T HN 0.704 nan 8.240 nan 0.000 0.536 254 K N 1.518 121.892 120.400 -0.043 0.000 2.313 254 K HA 0.111 4.513 4.320 0.136 0.000 0.215 254 K C 0.208 176.795 176.600 -0.021 0.000 1.109 254 K CA -0.114 56.157 56.287 -0.027 0.000 0.895 254 K CB 0.381 32.869 32.500 -0.020 0.000 1.234 254 K HN 0.500 nan 8.250 nan 0.000 0.463 255 D N 2.058 122.446 120.400 -0.019 0.000 2.382 255 D HA 0.042 4.764 4.640 0.136 0.000 0.245 255 D C -0.287 176.012 176.300 -0.003 0.000 1.120 255 D CA 0.390 54.385 54.000 -0.007 0.000 0.890 255 D CB 0.921 41.717 40.800 -0.006 0.000 1.201 255 D HN 0.232 nan 8.370 nan 0.000 0.433 256 N N -0.582 118.125 118.700 0.012 0.000 2.714 256 N HA -0.244 4.578 4.740 0.136 0.000 0.250 256 N C -0.159 175.365 175.510 0.023 0.000 1.117 256 N CA -0.005 53.065 53.050 0.033 0.000 0.719 256 N CB -1.137 37.379 38.487 0.047 0.000 1.081 256 N HN 0.290 nan 8.380 nan 0.000 0.557 257 L N 0.881 122.097 121.223 -0.012 0.000 2.455 257 L HA 0.281 4.703 4.340 0.136 0.000 0.272 257 L C -0.205 176.670 176.870 0.009 0.000 1.174 257 L CA -0.140 54.671 54.840 -0.050 0.000 0.869 257 L CB 0.919 42.946 42.059 -0.054 0.000 1.130 257 L HN 0.021 nan 8.230 nan 0.000 0.474 258 V N 6.369 126.299 119.914 0.027 0.000 2.347 258 V HA 0.769 4.971 4.120 0.136 0.000 0.280 258 V C 0.434 176.638 176.094 0.184 0.000 1.021 258 V CA -0.154 62.241 62.300 0.157 0.000 0.847 258 V CB 0.491 32.522 31.823 0.347 0.000 0.990 258 V HN 1.028 nan 8.190 nan 0.000 0.444 259 A N 4.846 127.742 122.820 0.127 0.000 2.350 259 A HA 0.986 5.388 4.320 0.136 0.000 0.318 259 A C -0.451 177.181 177.584 0.080 0.000 1.132 259 A CA -0.588 51.513 52.037 0.107 0.000 0.811 259 A CB 2.115 21.144 19.000 0.048 0.000 1.313 259 A HN 1.307 nan 8.150 nan 0.000 0.454 260 V N -1.306 118.644 119.914 0.060 0.000 2.864 260 V HA 0.854 5.056 4.120 0.136 0.000 0.314 260 V C -0.144 175.961 176.094 0.018 0.000 1.073 260 V CA -0.529 61.782 62.300 0.019 0.000 0.956 260 V CB 1.587 33.402 31.823 -0.014 0.000 1.023 260 V HN 0.775 nan 8.190 nan 0.000 0.435 261 S N 1.582 117.287 115.700 0.009 0.000 2.525 261 S HA 0.379 4.931 4.470 0.136 0.000 0.290 261 S C 1.463 176.070 174.600 0.012 0.000 1.152 261 S CA 0.112 58.315 58.200 0.005 0.000 1.072 261 S CB 1.616 64.814 63.200 -0.003 0.000 1.027 261 S HN 1.203 nan 8.310 nan 0.000 0.500 262 T N -0.035 114.526 114.554 0.011 0.000 2.721 262 T HA -0.240 4.191 4.350 0.136 0.000 0.268 262 T C 0.992 175.700 174.700 0.013 0.000 1.038 262 T CA 1.917 64.027 62.100 0.015 0.000 1.145 262 T CB -0.575 68.299 68.868 0.011 0.000 0.858 262 T HN 0.747 nan 8.240 nan 0.000 0.459 263 D N 0.507 120.911 120.400 0.007 0.000 2.339 263 D HA 0.100 4.821 4.640 0.136 0.000 0.217 263 D C -0.219 176.085 176.300 0.006 0.000 1.050 263 D CA -0.408 53.595 54.000 0.005 0.000 0.856 263 D CB -0.521 40.279 40.800 0.002 0.000 0.922 263 D HN 0.241 nan 8.370 nan 0.000 0.518 264 D N 0.816 121.221 120.400 0.009 0.000 2.423 264 D HA 0.121 4.843 4.640 0.136 0.000 0.238 264 D C 0.523 176.831 176.300 0.014 0.000 1.142 264 D CA -0.040 53.966 54.000 0.009 0.000 0.884 264 D CB 1.056 41.861 40.800 0.008 0.000 1.199 264 D HN 0.147 nan 8.370 nan 0.000 0.438 265 L N 1.935 123.164 121.223 0.011 0.000 2.349 265 L HA 0.086 4.507 4.340 0.136 0.000 0.275 265 L C 1.721 178.606 176.870 0.024 0.000 1.115 265 L CA -0.757 54.090 54.840 0.011 0.000 0.820 265 L CB 1.119 43.180 42.059 0.004 0.000 1.135 265 L HN 0.222 nan 8.230 nan 0.000 0.445 266 V N 1.877 121.804 119.914 0.021 0.000 2.407 266 V HA -0.241 3.961 4.120 0.136 0.000 0.248 266 V C 2.290 178.418 176.094 0.057 0.000 1.055 266 V CA 1.807 64.134 62.300 0.045 0.000 1.049 266 V CB -0.486 31.307 31.823 -0.050 0.000 0.662 266 V HN 0.908 nan 8.190 nan 0.000 0.455 267 E N 0.066 120.275 120.200 0.016 0.000 2.065 267 E HA -0.313 4.119 4.350 0.136 0.000 0.201 267 E C 1.820 178.437 176.600 0.028 0.000 1.016 267 E CA 2.013 58.423 56.400 0.016 0.000 0.818 267 E CB -0.078 29.623 29.700 0.002 0.000 0.749 267 E HN 0.625 nan 8.360 nan 0.000 0.453 268 D N -0.610 119.802 120.400 0.021 0.000 2.234 268 D HA -0.074 4.648 4.640 0.136 0.000 0.205 268 D C 1.887 178.189 176.300 0.002 0.000 0.962 268 D CA 0.407 54.413 54.000 0.009 0.000 0.855 268 D CB 0.077 40.879 40.800 0.003 0.000 0.951 268 D HN 0.088 nan 8.370 nan 0.000 0.500 269 V N 1.064 120.989 119.914 0.019 0.000 2.667 269 V HA -0.133 4.069 4.120 0.136 0.000 0.252 269 V C 2.230 178.305 176.094 -0.031 0.000 1.065 269 V CA 1.103 63.388 62.300 -0.025 0.000 1.083 269 V CB -0.244 31.587 31.823 0.012 0.000 0.692 269 V HN 0.162 nan 8.190 nan 0.000 0.468 270 K N -0.222 120.232 120.400 0.090 0.000 2.097 270 K HA -0.110 4.292 4.320 0.136 0.000 0.206 270 K C 2.054 178.660 176.600 0.010 0.000 1.049 270 K CA 1.206 57.556 56.287 0.105 0.000 0.933 270 K CB -0.254 32.337 32.500 0.152 0.000 0.717 270 K HN 0.367 nan 8.250 nan 0.000 0.442 271 V N 1.252 121.165 119.914 -0.003 0.000 2.244 271 V HA -0.223 3.979 4.120 0.136 0.000 0.244 271 V C 2.186 178.256 176.094 -0.040 0.000 1.042 271 V CA 2.144 64.435 62.300 -0.015 0.000 1.006 271 V CB -0.811 31.007 31.823 -0.008 0.000 0.641 271 V HN 0.355 nan 8.190 nan 0.000 0.446 272 T N 0.116 114.633 114.554 -0.061 0.000 2.685 272 T HA -0.313 4.118 4.350 0.136 0.000 0.268 272 T C 1.830 176.460 174.700 -0.117 0.000 1.034 272 T CA 2.120 64.171 62.100 -0.081 0.000 1.149 272 T CB -0.365 68.436 68.868 -0.112 0.000 0.860 272 T HN 0.308 nan 8.240 nan 0.000 0.449 273 M N 0.671 120.147 119.600 -0.206 0.000 2.319 273 M HA -0.021 4.541 4.480 0.136 0.000 0.265 273 M C 2.653 178.920 176.300 -0.055 0.000 1.068 273 M CA 0.920 56.093 55.300 -0.212 0.000 1.118 273 M CB -0.235 32.157 32.600 -0.346 0.000 1.395 273 M HN 0.231 nan 8.290 nan 0.000 0.435 274 S N 0.270 115.941 115.700 -0.048 0.000 2.414 274 S HA -0.073 4.478 4.470 0.136 0.000 0.227 274 S C 1.536 176.118 174.600 -0.031 0.000 1.022 274 S CA 0.884 59.068 58.200 -0.026 0.000 0.958 274 S CB -0.061 63.130 63.200 -0.014 0.000 0.797 274 S HN 0.456 nan 8.310 nan 0.000 0.493 275 E N 0.153 120.334 120.200 -0.031 0.000 2.268 275 E HA -0.067 4.364 4.350 0.136 0.000 0.195 275 E C 1.719 178.285 176.600 -0.056 0.000 0.995 275 E CA 1.504 57.885 56.400 -0.031 0.000 0.836 275 E CB 0.051 29.741 29.700 -0.015 0.000 0.763 275 E HN 0.809 nan 8.360 nan 0.000 0.491 276 T N -3.764 110.747 114.554 -0.071 0.000 2.969 276 T HA 0.179 4.611 4.350 0.136 0.000 0.258 276 T C 0.796 175.266 174.700 -0.384 0.000 0.962 276 T CA -0.433 61.542 62.100 -0.209 0.000 0.903 276 T CB 0.262 69.085 68.868 -0.074 0.000 1.177 276 T HN -0.032 nan 8.240 nan 0.000 0.511 277 R N 0.590 121.002 120.500 -0.146 0.000 3.722 277 R HA -0.163 4.259 4.340 0.136 0.000 0.284 277 R C -1.056 175.150 176.300 -0.156 0.000 1.165 277 R CA 0.392 56.425 56.100 -0.112 0.000 0.779 277 R CB -2.273 27.958 30.300 -0.116 0.000 1.179 277 R HN 0.521 nan 8.270 nan 0.000 0.491 278 Y N -0.168 120.140 120.300 0.013 0.000 2.357 278 Y HA -0.009 4.623 4.550 0.136 0.000 0.340 278 Y C 1.955 177.758 175.900 -0.161 0.000 1.260 278 Y CA 0.097 58.078 58.100 -0.199 0.000 1.425 278 Y CB 0.747 38.881 38.460 -0.544 0.000 1.326 278 Y HN 0.084 nan 8.280 nan 0.000 0.580 279 S N -0.107 115.603 115.700 0.017 0.000 2.478 279 S HA 0.126 4.678 4.470 0.136 0.000 0.222 279 S C 0.143 174.738 174.600 -0.009 0.000 1.008 279 S CA 0.213 58.423 58.200 0.018 0.000 0.928 279 S CB -0.068 63.142 63.200 0.017 0.000 0.781 279 S HN 0.693 nan 8.310 nan 0.000 0.518 280 N N -0.131 118.476 118.700 -0.155 0.000 2.277 280 N HA 0.400 5.222 4.740 0.136 0.000 0.286 280 N C -2.185 173.120 175.510 -0.341 0.000 1.140 280 N CA -0.387 52.597 53.050 -0.110 0.000 0.799 280 N CB 1.792 40.241 38.487 -0.063 0.000 1.596 280 N HN 0.224 nan 8.380 nan 0.000 0.473 281 Y N 0.485 120.764 120.300 -0.036 0.000 2.361 281 Y HA 0.383 5.015 4.550 0.137 0.000 0.337 281 Y C -2.071 173.810 175.900 -0.031 0.000 0.965 281 Y CA -1.764 56.314 58.100 -0.037 0.000 1.091 281 Y CB 2.258 40.697 38.460 -0.035 0.000 1.182 281 Y HN 0.277 nan 8.280 nan 0.000 0.450 282 P HA 0.101 nan 4.420 nan 0.000 0.271 282 P C -0.702 176.637 177.300 0.065 0.000 1.216 282 P CA -0.071 63.059 63.100 0.049 0.000 0.776 282 P CB 1.509 33.216 31.700 0.012 0.000 0.881 283 V N 4.879 124.822 119.914 0.048 0.000 2.398 283 V HA 0.379 4.581 4.120 0.136 0.000 0.286 283 V C 0.643 176.750 176.094 0.021 0.000 1.026 283 V CA -0.608 61.716 62.300 0.040 0.000 0.868 283 V CB 1.045 32.894 31.823 0.044 0.000 0.982 283 V HN 0.423 nan 8.190 nan 0.000 0.443 284 I N 1.443 122.018 120.570 0.009 0.000 2.562 284 I HA 0.779 5.030 4.170 0.136 0.000 0.301 284 I C -0.099 176.009 176.117 -0.014 0.000 1.003 284 I CA -0.774 60.519 61.300 -0.011 0.000 1.127 284 I CB 1.998 39.978 38.000 -0.033 0.000 1.304 284 I HN 0.632 nan 8.210 nan 0.000 0.446 285 D N 3.778 124.165 120.400 -0.022 0.000 2.478 285 D HA 0.027 4.749 4.640 0.136 0.000 0.274 285 D C 0.844 177.126 176.300 -0.029 0.000 1.234 285 D CA -0.244 53.746 54.000 -0.016 0.000 1.069 285 D CB 0.345 41.141 40.800 -0.007 0.000 1.113 285 D HN 0.711 nan 8.370 nan 0.000 0.571 286 E N -0.507 119.682 120.200 -0.018 0.000 2.511 286 E HA -0.133 4.299 4.350 0.136 0.000 0.196 286 E C -0.180 176.405 176.600 -0.026 0.000 1.066 286 E CA 0.525 56.914 56.400 -0.018 0.000 0.871 286 E CB -0.795 28.900 29.700 -0.007 0.000 0.863 286 E HN 0.558 nan 8.360 nan 0.000 0.520 287 N N 0.399 119.078 118.700 -0.036 0.000 2.197 287 N HA 0.108 4.930 4.740 0.136 0.000 0.228 287 N C -0.648 174.778 175.510 -0.139 0.000 1.212 287 N CA -0.095 52.929 53.050 -0.043 0.000 0.883 287 N CB 0.589 39.077 38.487 0.003 0.000 1.107 287 N HN -0.029 nan 8.380 nan 0.000 0.519 288 N N 0.142 118.740 118.700 -0.169 0.000 2.878 288 N HA -0.174 4.647 4.740 0.136 0.000 0.247 288 N C -1.096 174.214 175.510 -0.334 0.000 1.021 288 N CA 0.964 53.837 53.050 -0.295 0.000 0.873 288 N CB -1.015 37.199 38.487 -0.454 0.000 1.128 288 N HN 0.368 nan 8.380 nan 0.000 0.571 289 K N 0.109 120.420 120.400 -0.148 0.000 2.237 289 K HA 0.415 4.817 4.320 0.136 0.000 0.270 289 K C 0.150 176.743 176.600 -0.010 0.000 1.015 289 K CA -0.532 55.748 56.287 -0.013 0.000 0.949 289 K CB 1.225 33.756 32.500 0.050 0.000 0.976 289 K HN -0.118 nan 8.250 nan 0.000 0.472 290 V N 3.444 123.369 119.914 0.019 0.000 2.446 290 V HA -0.040 4.162 4.120 0.136 0.000 0.276 290 V C 0.758 176.864 176.094 0.018 0.000 1.030 290 V CA 0.137 62.447 62.300 0.016 0.000 1.033 290 V CB 1.033 32.870 31.823 0.024 0.000 0.993 290 V HN 0.646 nan 8.190 nan 0.000 0.477 291 V N 4.433 124.356 119.914 0.015 0.000 3.578 291 V HA 0.551 4.753 4.120 0.136 0.000 0.290 291 V C 1.012 177.118 176.094 0.020 0.000 1.376 291 V CA 1.232 63.542 62.300 0.017 0.000 1.083 291 V CB -0.010 31.822 31.823 0.015 0.000 0.911 291 V HN 1.178 nan 8.190 nan 0.000 0.433 292 G N -0.106 108.707 108.800 0.021 0.000 2.288 292 G HA2 0.218 4.260 3.960 0.136 0.000 0.227 292 G HA3 0.218 4.260 3.960 0.136 0.000 0.227 292 G C -0.686 174.231 174.900 0.028 0.000 1.339 292 G CA 0.224 45.338 45.100 0.023 0.000 1.057 292 G HN 0.493 nan 8.290 nan 0.000 0.470 293 S N -1.010 114.710 115.700 0.034 0.000 2.536 293 S HA 0.723 5.274 4.470 0.136 0.000 0.271 293 S C -1.311 173.326 174.600 0.061 0.000 1.134 293 S CA -0.146 58.080 58.200 0.043 0.000 0.897 293 S CB 1.415 64.629 63.200 0.023 0.000 1.094 293 S HN 1.442 nan 8.310 nan 0.000 0.473 294 I N 3.671 124.292 120.570 0.086 0.000 2.530 294 I HA 0.807 5.059 4.170 0.136 0.000 0.297 294 I C 0.081 176.258 176.117 0.100 0.000 1.011 294 I CA -0.726 60.634 61.300 0.100 0.000 1.107 294 I CB 1.711 39.779 38.000 0.114 0.000 1.285 294 I HN 0.876 nan 8.210 nan 0.000 0.436 295 A N 6.585 129.458 122.820 0.088 0.000 2.340 295 A HA 0.419 4.821 4.320 0.136 0.000 0.268 295 A C 0.035 177.601 177.584 -0.031 0.000 1.100 295 A CA -0.504 51.573 52.037 0.067 0.000 0.803 295 A CB 0.389 19.435 19.000 0.078 0.000 1.043 295 A HN 0.849 nan 8.150 nan 0.000 0.488 296 R N 1.300 121.796 120.500 -0.007 0.000 2.522 296 R HA 0.222 4.644 4.340 0.136 0.000 0.284 296 R C -0.826 175.410 176.300 -0.107 0.000 1.032 296 R CA -0.002 56.015 56.100 -0.138 0.000 1.049 296 R CB -0.122 30.210 30.300 0.053 0.000 0.956 296 R HN 0.529 nan 8.270 nan 0.000 0.422 297 F N 0.000 119.980 119.950 0.050 0.000 2.286 297 F HA 0.000 4.609 4.527 0.137 0.000 0.279 297 F CA 0.000 58.017 58.000 0.028 0.000 1.383 297 F CB 0.000 39.005 39.000 0.008 0.000 1.145 297 F HN 0.000 nan 8.300 nan 0.000 0.574