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 2eo8_1_D DATA FIRST_RESID 1 DATA SEQUENCE MKVLVTGFEP FGGEKINPTE RIAKDLDGIK IGDAQVFGRV LPVVFGKAKE DATA SEQUENCE VLEKTLEEIK PDIAIHVGLA PGRSAISIER IAVNAIDARI PDNEGKKIED DATA SEQUENCE EPIVPGAPTA YFSTLPIKKI MKKLHERGIP AYISNSAGLY LSNYVMYLSL DATA SEQUENCE HHSATKGYPK MSGFIHVPYI PEQIIDKIGK GQVPPSMSYE MELEAVKVPI DATA SEQUENCE EVALEELL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.334 176.300 0.057 0.000 1.140 1 M CA 0.000 55.314 55.300 0.024 0.000 0.988 1 M CB 0.000 32.609 32.600 0.015 0.000 1.302 2 K N 1.249 121.684 120.400 0.059 0.000 2.378 2 K HA 0.859 5.178 4.320 -0.001 0.000 0.252 2 K C -1.240 175.409 176.600 0.082 0.000 0.931 2 K CA -0.831 55.528 56.287 0.121 0.000 0.794 2 K CB 3.122 35.672 32.500 0.085 0.000 1.181 2 K HN 0.430 nan 8.250 nan 0.000 0.425 3 V N 3.898 123.895 119.914 0.138 0.000 2.444 3 V HA 0.325 4.445 4.120 -0.001 0.000 0.294 3 V C -0.518 175.637 176.094 0.103 0.000 1.022 3 V CA -0.923 61.416 62.300 0.064 0.000 0.850 3 V CB 1.672 33.511 31.823 0.027 0.000 0.992 3 V HN 0.657 nan 8.190 nan 0.000 0.426 4 L N 5.638 126.858 121.223 -0.004 0.000 2.289 4 L HA 0.673 5.012 4.340 -0.001 0.000 0.285 4 L C -0.967 175.828 176.870 -0.126 0.000 1.049 4 L CA -0.344 54.474 54.840 -0.036 0.000 0.804 4 L CB 1.781 43.778 42.059 -0.103 0.000 1.195 4 L HN 0.445 nan 8.230 nan 0.000 0.428 5 V N 3.213 123.071 119.914 -0.092 0.000 2.444 5 V HA 0.369 4.488 4.120 -0.001 0.000 0.294 5 V C 0.200 176.215 176.094 -0.132 0.000 1.022 5 V CA -0.556 61.654 62.300 -0.150 0.000 0.850 5 V CB 2.039 33.802 31.823 -0.101 0.000 0.992 5 V HN 0.882 nan 8.190 nan 0.000 0.426 6 T N 1.883 116.329 114.554 -0.180 0.000 2.895 6 T HA 0.859 5.208 4.350 -0.001 0.000 0.283 6 T C 0.172 174.753 174.700 -0.198 0.000 1.014 6 T CA -0.245 61.764 62.100 -0.153 0.000 1.037 6 T CB 1.981 70.788 68.868 -0.102 0.000 1.006 6 T HN 0.876 nan 8.240 nan 0.000 0.468 7 G N 0.529 109.213 108.800 -0.194 0.000 2.788 7 G HA2 0.720 4.680 3.960 -0.001 0.000 0.293 7 G HA3 0.720 4.680 3.960 -0.001 0.000 0.293 7 G C -1.636 173.103 174.900 -0.269 0.000 1.305 7 G CA -1.099 43.918 45.100 -0.138 0.000 1.005 7 G HN 0.641 nan 8.290 nan 0.000 0.496 8 F N -0.161 119.836 119.950 0.079 0.000 2.556 8 F HA 0.394 4.921 4.527 -0.000 0.000 0.327 8 F C 0.873 176.743 175.800 0.117 0.000 1.059 8 F CA -0.793 57.254 58.000 0.079 0.000 0.953 8 F CB 2.073 41.109 39.000 0.061 0.000 1.227 8 F HN 0.674 nan 8.300 nan 0.000 0.478 9 E N 1.990 122.390 120.200 0.332 0.000 2.376 9 E HA 0.328 4.677 4.350 -0.001 0.000 0.254 9 E C -2.709 174.091 176.600 0.332 0.000 1.213 9 E CA -1.858 54.694 56.400 0.253 0.000 0.945 9 E CB 0.039 29.848 29.700 0.182 0.000 1.057 9 E HN 0.131 nan 8.360 nan 0.000 0.479 10 P HA 0.069 nan 4.420 nan 0.000 0.269 10 P C -1.028 176.471 177.300 0.331 0.000 1.209 10 P CA 0.274 63.521 63.100 0.246 0.000 0.776 10 P CB 0.092 31.868 31.700 0.126 0.000 0.876 11 F N -2.388 117.621 119.950 0.097 0.000 2.711 11 F HA 0.678 5.205 4.527 -0.001 0.000 0.313 11 F C 0.711 176.561 175.800 0.083 0.000 1.141 11 F CA -0.805 57.249 58.000 0.090 0.000 0.941 11 F CB 0.338 39.401 39.000 0.106 0.000 1.349 11 F HN 0.532 nan 8.300 nan 0.000 0.464 12 G N 0.300 109.142 108.800 0.070 0.000 2.283 12 G HA2 0.230 4.189 3.960 -0.001 0.000 0.280 12 G HA3 0.230 4.189 3.960 -0.001 0.000 0.280 12 G C 1.253 176.098 174.900 -0.091 0.000 1.029 12 G CA 1.133 46.200 45.100 -0.054 0.000 0.840 12 G HN 2.731 nan 8.290 nan 0.000 0.505 13 G N -1.762 107.012 108.800 -0.042 0.000 2.184 13 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.264 13 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.264 13 G C 0.257 175.121 174.900 -0.059 0.000 0.975 13 G CA 0.811 45.890 45.100 -0.036 0.000 0.642 13 G HN 0.893 nan 8.290 nan 0.000 0.536 14 E N 0.104 120.240 120.200 -0.106 0.000 2.373 14 E HA 0.201 4.551 4.350 -0.001 0.000 0.267 14 E C 1.331 177.911 176.600 -0.035 0.000 1.032 14 E CA -0.088 56.260 56.400 -0.087 0.000 0.889 14 E CB 1.173 30.794 29.700 -0.130 0.000 0.984 14 E HN 0.478 nan 8.360 nan 0.000 0.425 15 K N 1.967 122.353 120.400 -0.023 0.000 2.148 15 K HA -0.062 4.257 4.320 -0.001 0.000 0.204 15 K C 0.478 177.089 176.600 0.020 0.000 1.050 15 K CA 0.840 57.126 56.287 -0.003 0.000 0.942 15 K CB 0.261 32.754 32.500 -0.012 0.000 0.724 15 K HN 0.356 nan 8.250 nan 0.000 0.446 16 I N 0.051 120.639 120.570 0.030 0.000 2.969 16 I HA 0.198 4.367 4.170 -0.001 0.000 0.307 16 I C -1.433 174.750 176.117 0.109 0.000 1.149 16 I CA -0.911 60.427 61.300 0.062 0.000 1.008 16 I CB 2.225 40.253 38.000 0.048 0.000 1.232 16 I HN -0.041 nan 8.210 nan 0.000 0.435 17 N N 5.134 123.924 118.700 0.151 0.000 2.448 17 N HA 0.418 5.157 4.740 -0.001 0.000 0.279 17 N C -2.276 173.358 175.510 0.207 0.000 1.025 17 N CA -1.971 51.212 53.050 0.221 0.000 0.898 17 N CB 2.649 41.317 38.487 0.303 0.000 1.303 17 N HN 0.209 nan 8.380 nan 0.000 0.495 18 P HA -0.129 nan 4.420 nan 0.000 0.218 18 P C 1.135 178.597 177.300 0.270 0.000 1.148 18 P CA 1.480 64.740 63.100 0.267 0.000 0.822 18 P CB 0.001 31.874 31.700 0.289 0.000 0.784 19 T N -2.844 111.847 114.554 0.227 0.000 2.962 19 T HA -0.130 4.220 4.350 -0.001 0.000 0.270 19 T C 1.865 176.649 174.700 0.140 0.000 1.088 19 T CA 0.980 63.182 62.100 0.170 0.000 1.127 19 T CB -0.672 68.301 68.868 0.176 0.000 0.883 19 T HN 0.221 nan 8.240 nan 0.000 0.493 20 E N 1.100 121.396 120.200 0.160 0.000 2.047 20 E HA -0.131 4.219 4.350 -0.001 0.000 0.191 20 E C 2.568 179.228 176.600 0.100 0.000 0.987 20 E CA 0.595 57.064 56.400 0.115 0.000 0.799 20 E CB -0.067 29.706 29.700 0.121 0.000 0.752 20 E HN 0.480 nan 8.360 nan 0.000 0.449 21 R N 0.189 120.762 120.500 0.122 0.000 2.091 21 R HA -0.134 4.205 4.340 -0.001 0.000 0.238 21 R C 2.490 178.921 176.300 0.217 0.000 1.136 21 R CA 1.565 57.731 56.100 0.109 0.000 0.959 21 R CB -0.305 29.997 30.300 0.003 0.000 0.856 21 R HN 0.332 nan 8.270 nan 0.000 0.437 22 I N 0.255 120.986 120.570 0.268 0.000 2.202 22 I HA -0.257 3.913 4.170 -0.001 0.000 0.242 22 I C 2.615 178.777 176.117 0.075 0.000 1.091 22 I CA 1.239 62.644 61.300 0.174 0.000 1.368 22 I CB -0.441 37.598 38.000 0.065 0.000 1.058 22 I HN 0.195 nan 8.210 nan 0.000 0.410 23 A N 0.838 123.686 122.820 0.045 0.000 1.908 23 A HA -0.238 4.081 4.320 -0.001 0.000 0.218 23 A C 2.303 179.898 177.584 0.019 0.000 1.181 23 A CA 1.763 53.805 52.037 0.008 0.000 0.627 23 A CB -0.471 18.522 19.000 -0.012 0.000 0.818 23 A HN 0.327 nan 8.150 nan 0.000 0.445 24 K N -0.712 119.710 120.400 0.037 0.000 2.148 24 K HA -0.110 4.209 4.320 -0.001 0.000 0.204 24 K C 1.402 178.019 176.600 0.028 0.000 1.050 24 K CA 1.322 57.626 56.287 0.028 0.000 0.942 24 K CB -0.140 32.377 32.500 0.028 0.000 0.724 24 K HN 0.365 nan 8.250 nan 0.000 0.446 25 D N 0.747 121.183 120.400 0.059 0.000 2.123 25 D HA -0.062 4.578 4.640 -0.001 0.000 0.200 25 D C 1.656 177.970 176.300 0.024 0.000 0.976 25 D CA 0.911 54.948 54.000 0.062 0.000 0.831 25 D CB 0.075 40.962 40.800 0.144 0.000 0.974 25 D HN 0.085 nan 8.370 nan 0.000 0.469 26 L N 0.278 121.508 121.223 0.011 0.000 2.478 26 L HA 0.009 4.349 4.340 -0.001 0.000 0.223 26 L C 0.457 177.301 176.870 -0.043 0.000 1.140 26 L CA -0.071 54.757 54.840 -0.020 0.000 0.842 26 L CB -0.128 41.914 42.059 -0.029 0.000 0.953 26 L HN -0.105 nan 8.230 nan 0.000 0.452 27 D N 0.386 120.764 120.400 -0.036 0.000 2.450 27 D HA 0.246 4.885 4.640 -0.001 0.000 0.247 27 D C 1.204 177.439 176.300 -0.108 0.000 1.162 27 D CA 1.321 55.283 54.000 -0.063 0.000 0.879 27 D CB 0.768 41.550 40.800 -0.030 0.000 1.163 27 D HN 0.269 nan 8.370 nan 0.000 0.472 28 G N 3.017 111.696 108.800 -0.201 0.000 2.199 28 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.254 28 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.254 28 G C 0.679 175.473 174.900 -0.178 0.000 0.982 28 G CA 0.313 45.278 45.100 -0.225 0.000 0.632 28 G HN 0.808 nan 8.290 nan 0.000 0.529 29 I N -1.668 118.820 120.570 -0.137 0.000 2.886 29 I HA 0.792 4.961 4.170 -0.001 0.000 0.299 29 I C 0.070 176.123 176.117 -0.107 0.000 1.044 29 I CA -0.825 60.416 61.300 -0.098 0.000 1.310 29 I CB 0.955 38.917 38.000 -0.064 0.000 1.441 29 I HN -0.046 nan 8.210 nan 0.000 0.578 30 K N 4.309 124.663 120.400 -0.077 0.000 2.324 30 K HA 0.564 4.883 4.320 -0.001 0.000 0.253 30 K C -1.316 175.257 176.600 -0.046 0.000 0.932 30 K CA -0.751 55.497 56.287 -0.065 0.000 0.799 30 K CB 2.055 34.520 32.500 -0.059 0.000 1.154 30 K HN 0.473 nan 8.250 nan 0.000 0.425 31 I N 3.445 123.992 120.570 -0.038 0.000 2.405 31 I HA 0.213 4.383 4.170 -0.001 0.000 0.280 31 I C 1.051 177.154 176.117 -0.023 0.000 1.027 31 I CA 0.255 61.537 61.300 -0.030 0.000 1.161 31 I CB -0.050 37.932 38.000 -0.030 0.000 1.300 31 I HN 1.013 nan 8.210 nan 0.000 0.463 32 G N 7.109 115.896 108.800 -0.021 0.000 2.565 32 G HA2 -0.348 3.611 3.960 -0.001 0.000 0.295 32 G HA3 -0.348 3.611 3.960 -0.001 0.000 0.295 32 G C 0.798 175.688 174.900 -0.016 0.000 1.165 32 G CA 0.633 45.723 45.100 -0.017 0.000 0.977 32 G HN 0.647 nan 8.290 nan 0.000 0.546 33 D N 1.810 122.202 120.400 -0.012 0.000 2.305 33 D HA 0.379 5.018 4.640 -0.001 0.000 0.206 33 D C 1.369 177.665 176.300 -0.007 0.000 0.974 33 D CA 1.214 55.209 54.000 -0.010 0.000 0.871 33 D CB -0.322 40.474 40.800 -0.006 0.000 0.947 33 D HN 1.147 nan 8.370 nan 0.000 0.516 34 A N 1.034 123.850 122.820 -0.006 0.000 2.401 34 A HA 0.209 4.529 4.320 -0.001 0.000 0.259 34 A C 0.324 177.903 177.584 -0.007 0.000 1.103 34 A CA -0.355 51.686 52.037 0.006 0.000 0.789 34 A CB 0.738 19.744 19.000 0.009 0.000 1.035 34 A HN 0.129 nan 8.150 nan 0.000 0.491 35 Q N 1.112 120.921 119.800 0.014 0.000 2.286 35 Q HA 0.386 4.726 4.340 -0.001 0.000 0.257 35 Q C -0.860 175.115 176.000 -0.042 0.000 0.941 35 Q CA -0.037 55.728 55.803 -0.064 0.000 0.912 35 Q CB 1.529 30.211 28.738 -0.093 0.000 1.192 35 Q HN 0.499 nan 8.270 nan 0.000 0.410 36 V N 4.966 124.778 119.914 -0.169 0.000 2.398 36 V HA 0.389 4.508 4.120 -0.001 0.000 0.286 36 V C -0.518 175.430 176.094 -0.244 0.000 1.026 36 V CA -0.486 61.764 62.300 -0.084 0.000 0.868 36 V CB 0.725 32.509 31.823 -0.065 0.000 0.982 36 V HN 0.511 nan 8.190 nan 0.000 0.443 37 F N 2.291 122.211 119.950 -0.049 0.000 2.436 37 F HA 0.737 5.263 4.527 -0.001 0.000 0.340 37 F C 0.818 176.584 175.800 -0.056 0.000 1.113 37 F CA -0.673 57.300 58.000 -0.046 0.000 1.022 37 F CB 1.921 40.895 39.000 -0.043 0.000 1.128 37 F HN 0.532 nan 8.300 nan 0.000 0.466 38 G N 3.839 112.692 108.800 0.089 0.000 2.533 38 G HA2 0.622 4.582 3.960 -0.001 0.000 0.310 38 G HA3 0.622 4.582 3.960 -0.001 0.000 0.310 38 G C -0.828 174.090 174.900 0.029 0.000 1.266 38 G CA -0.728 44.390 45.100 0.031 0.000 0.967 38 G HN 0.328 nan 8.290 nan 0.000 0.493 39 R N 1.702 122.204 120.500 0.003 0.000 2.599 39 R HA 0.467 4.807 4.340 -0.001 0.000 0.295 39 R C -0.808 175.462 176.300 -0.050 0.000 0.963 39 R CA -0.857 55.237 56.100 -0.010 0.000 0.883 39 R CB 2.218 32.511 30.300 -0.011 0.000 1.171 39 R HN 0.310 nan 8.270 nan 0.000 0.450 40 V N 4.801 124.693 119.914 -0.036 0.000 2.383 40 V HA 0.348 4.467 4.120 -0.001 0.000 0.275 40 V C 0.658 176.709 176.094 -0.072 0.000 1.036 40 V CA -0.665 61.604 62.300 -0.052 0.000 0.889 40 V CB 1.125 32.951 31.823 0.005 0.000 0.985 40 V HN 0.472 nan 8.190 nan 0.000 0.459 41 L N 7.681 128.797 121.223 -0.177 0.000 2.375 41 L HA 0.458 4.798 4.340 -0.001 0.000 0.271 41 L C -2.066 174.830 176.870 0.042 0.000 1.107 41 L CA -1.725 53.024 54.840 -0.151 0.000 0.806 41 L CB 1.519 43.328 42.059 -0.418 0.000 1.146 41 L HN 0.413 nan 8.230 nan 0.000 0.447 42 P HA 0.058 nan 4.420 nan 0.000 0.278 42 P C -0.365 177.025 177.300 0.150 0.000 1.238 42 P CA -0.312 62.858 63.100 0.117 0.000 0.794 42 P CB 1.170 32.906 31.700 0.060 0.000 0.955 43 V N 3.638 123.595 119.914 0.071 0.000 2.008 43 V HA 0.101 4.220 4.120 -0.001 0.000 0.262 43 V C 0.336 176.246 176.094 -0.307 0.000 1.580 43 V CA 0.159 62.335 62.300 -0.206 0.000 1.515 43 V CB -0.538 31.125 31.823 -0.265 0.000 1.474 43 V HN 0.264 nan 8.190 nan 0.000 0.504 44 V N 2.291 122.026 119.914 -0.299 0.000 2.668 44 V HA 0.451 4.571 4.120 -0.001 0.000 0.304 44 V C -0.352 175.556 176.094 -0.310 0.000 1.071 44 V CA -0.877 61.273 62.300 -0.251 0.000 0.894 44 V CB 2.064 33.850 31.823 -0.062 0.000 1.008 44 V HN 0.428 nan 8.190 nan 0.000 0.425 45 F N 3.249 123.044 119.950 -0.259 0.000 2.518 45 F HA 0.490 5.016 4.527 -0.001 0.000 0.359 45 F C 1.613 177.351 175.800 -0.103 0.000 1.118 45 F CA 2.046 59.826 58.000 -0.368 0.000 1.287 45 F CB 1.039 39.782 39.000 -0.429 0.000 1.132 45 F HN 0.852 nan 8.300 nan 0.000 0.587 46 G N 2.256 111.214 108.800 0.264 0.000 4.655 46 G HA2 -0.443 3.516 3.960 -0.001 0.000 0.220 46 G HA3 -0.443 3.516 3.960 -0.001 0.000 0.220 46 G C 1.329 176.341 174.900 0.186 0.000 1.403 46 G CA 0.542 45.781 45.100 0.232 0.000 0.931 46 G HN 0.626 nan 8.290 nan 0.000 0.654 47 K N 1.131 121.603 120.400 0.120 0.000 2.044 47 K HA 0.068 4.388 4.320 -0.001 0.000 0.210 47 K C 3.016 179.677 176.600 0.101 0.000 1.049 47 K CA 2.541 58.881 56.287 0.089 0.000 0.927 47 K CB -0.506 32.028 32.500 0.056 0.000 0.713 47 K HN 0.830 nan 8.250 nan 0.000 0.443 48 A N 1.365 124.261 122.820 0.127 0.000 1.908 48 A HA -0.258 4.061 4.320 -0.001 0.000 0.218 48 A C 2.034 179.705 177.584 0.145 0.000 1.181 48 A CA 2.030 54.156 52.037 0.149 0.000 0.627 48 A CB -0.566 18.561 19.000 0.212 0.000 0.818 48 A HN 0.415 nan 8.150 nan 0.000 0.445 49 K N -0.201 120.330 120.400 0.220 0.000 2.026 49 K HA -0.208 4.112 4.320 -0.001 0.000 0.208 49 K C 1.905 178.534 176.600 0.048 0.000 1.048 49 K CA 1.772 58.108 56.287 0.082 0.000 0.929 49 K CB -0.212 32.354 32.500 0.111 0.000 0.713 49 K HN 0.630 nan 8.250 nan 0.000 0.439 50 E N 0.091 120.335 120.200 0.073 0.000 2.051 50 E HA -0.166 4.183 4.350 -0.001 0.000 0.192 50 E C 2.013 178.630 176.600 0.029 0.000 0.991 50 E CA 1.534 57.965 56.400 0.051 0.000 0.799 50 E CB 0.005 29.739 29.700 0.057 0.000 0.748 50 E HN 0.094 nan 8.360 nan 0.000 0.449 51 V N 1.948 121.878 119.914 0.028 0.000 2.343 51 V HA -0.244 3.875 4.120 -0.001 0.000 0.247 51 V C 2.278 178.362 176.094 -0.017 0.000 1.051 51 V CA 1.351 63.656 62.300 0.008 0.000 1.036 51 V CB -0.473 31.357 31.823 0.010 0.000 0.654 51 V HN 0.366 nan 8.190 nan 0.000 0.451 52 L N 0.046 121.252 121.223 -0.028 0.000 2.056 52 L HA -0.157 4.182 4.340 -0.001 0.000 0.207 52 L C 2.533 179.339 176.870 -0.106 0.000 1.078 52 L CA 2.062 56.859 54.840 -0.072 0.000 0.749 52 L CB -0.447 41.553 42.059 -0.099 0.000 0.901 52 L HN 0.450 nan 8.230 nan 0.000 0.433 53 E N -0.086 120.071 120.200 -0.071 0.000 2.072 53 E HA -0.278 4.071 4.350 -0.001 0.000 0.191 53 E C 2.076 178.665 176.600 -0.018 0.000 0.985 53 E CA 1.220 57.587 56.400 -0.055 0.000 0.801 53 E CB -0.001 29.723 29.700 0.040 0.000 0.750 53 E HN 0.402 nan 8.360 nan 0.000 0.452 54 K N 0.700 121.097 120.400 -0.004 0.000 2.032 54 K HA -0.154 4.165 4.320 -0.001 0.000 0.209 54 K C 2.078 178.668 176.600 -0.018 0.000 1.048 54 K CA 1.877 58.166 56.287 0.003 0.000 0.927 54 K CB -0.061 32.443 32.500 0.006 0.000 0.712 54 K HN -0.010 nan 8.250 nan 0.000 0.441 55 T N 1.654 116.184 114.554 -0.040 0.000 2.708 55 T HA -0.111 4.239 4.350 -0.001 0.000 0.266 55 T C 1.804 176.458 174.700 -0.077 0.000 1.037 55 T CA 1.427 63.492 62.100 -0.058 0.000 1.146 55 T CB -0.172 68.662 68.868 -0.055 0.000 0.865 55 T HN 0.146 nan 8.240 nan 0.000 0.435 56 L N 0.538 121.702 121.223 -0.097 0.000 2.017 56 L HA -0.115 4.224 4.340 -0.001 0.000 0.208 56 L C 2.819 179.763 176.870 0.123 0.000 1.073 56 L CA 1.454 56.246 54.840 -0.080 0.000 0.745 56 L CB -0.416 41.375 42.059 -0.446 0.000 0.894 56 L HN 0.239 nan 8.230 nan 0.000 0.432 57 E N 0.227 120.496 120.200 0.115 0.000 2.106 57 E HA -0.250 4.099 4.350 -0.001 0.000 0.192 57 E C 2.042 178.656 176.600 0.024 0.000 0.984 57 E CA 1.237 57.737 56.400 0.166 0.000 0.806 57 E CB -0.014 29.773 29.700 0.145 0.000 0.750 57 E HN 0.361 nan 8.360 nan 0.000 0.458 58 E N -0.003 120.185 120.200 -0.020 0.000 2.031 58 E HA -0.191 4.159 4.350 -0.001 0.000 0.193 58 E C 2.006 178.518 176.600 -0.146 0.000 0.994 58 E CA 1.632 57.990 56.400 -0.069 0.000 0.800 58 E CB -0.137 29.524 29.700 -0.064 0.000 0.752 58 E HN 0.413 nan 8.360 nan 0.000 0.447 59 I N 0.307 120.754 120.570 -0.206 0.000 2.703 59 I HA -0.089 4.081 4.170 -0.001 0.000 0.259 59 I C 0.303 176.230 176.117 -0.318 0.000 1.151 59 I CA 0.249 61.312 61.300 -0.394 0.000 1.470 59 I CB 0.147 37.795 38.000 -0.587 0.000 1.112 59 I HN -0.011 nan 8.210 nan 0.000 0.437 60 K N 1.020 121.300 120.400 -0.201 0.000 3.451 60 K HA -0.152 4.167 4.320 -0.001 0.000 0.273 60 K C -2.323 174.175 176.600 -0.171 0.000 0.944 60 K CA 0.015 56.123 56.287 -0.298 0.000 0.734 60 K CB -1.678 30.493 32.500 -0.549 0.000 1.437 60 K HN 0.280 nan 8.250 nan 0.000 0.454 61 P HA 0.040 nan 4.420 nan 0.000 0.272 61 P C 0.272 177.604 177.300 0.053 0.000 1.223 61 P CA -0.055 63.029 63.100 -0.027 0.000 0.784 61 P CB 0.664 32.340 31.700 -0.040 0.000 0.923 62 D N 0.837 121.250 120.400 0.021 0.000 2.249 62 D HA 0.070 4.709 4.640 -0.001 0.000 0.205 62 D C 0.606 176.920 176.300 0.023 0.000 0.962 62 D CA 1.242 55.261 54.000 0.033 0.000 0.860 62 D CB 0.407 41.215 40.800 0.014 0.000 0.955 62 D HN 0.366 nan 8.370 nan 0.000 0.505 63 I N 0.562 121.133 120.570 0.001 0.000 2.499 63 I HA 0.361 4.531 4.170 -0.001 0.000 0.288 63 I C -0.770 175.304 176.117 -0.072 0.000 1.048 63 I CA -0.839 60.443 61.300 -0.029 0.000 1.062 63 I CB 2.372 40.353 38.000 -0.032 0.000 1.238 63 I HN -0.246 nan 8.210 nan 0.000 0.426 64 A N 7.783 130.533 122.820 -0.115 0.000 2.287 64 A HA 0.814 5.134 4.320 -0.001 0.000 0.317 64 A C -0.668 176.689 177.584 -0.378 0.000 1.220 64 A CA -0.444 51.428 52.037 -0.275 0.000 0.835 64 A CB 0.653 19.512 19.000 -0.235 0.000 1.180 64 A HN 0.571 nan 8.150 nan 0.000 0.500 65 I N 4.304 124.601 120.570 -0.456 0.000 2.382 65 I HA 0.276 4.446 4.170 -0.001 0.000 0.285 65 I C -0.648 175.142 176.117 -0.545 0.000 1.007 65 I CA -0.307 60.761 61.300 -0.387 0.000 1.142 65 I CB 0.967 38.827 38.000 -0.234 0.000 1.289 65 I HN 0.619 nan 8.210 nan 0.000 0.453 66 H N 5.378 124.279 119.070 -0.282 0.000 2.467 66 H HA 0.551 5.106 4.556 -0.001 0.000 0.326 66 H C -0.496 174.206 175.328 -1.042 0.000 1.094 66 H CA -0.536 55.239 56.048 -0.454 0.000 1.253 66 H CB 2.678 32.353 29.762 -0.145 0.000 1.439 66 H HN 0.233 nan 8.280 nan 0.000 0.479 67 V N 2.203 121.705 119.914 -0.687 0.000 2.540 67 V HA 0.639 4.759 4.120 -0.001 0.000 0.302 67 V C 0.576 176.510 176.094 -0.266 0.000 1.035 67 V CA -0.816 61.111 62.300 -0.621 0.000 0.873 67 V CB 1.934 33.596 31.823 -0.269 0.000 0.992 67 V HN 0.947 nan 8.190 nan 0.000 0.428 68 G N 2.501 111.238 108.800 -0.105 0.000 2.642 68 G HA2 0.642 4.601 3.960 -0.001 0.000 0.293 68 G HA3 0.642 4.601 3.960 -0.001 0.000 0.293 68 G C -1.485 173.694 174.900 0.465 0.000 1.341 68 G CA -0.843 44.526 45.100 0.448 0.000 0.916 68 G HN 0.661 nan 8.290 nan 0.000 0.474 69 L N 1.195 122.711 121.223 0.488 0.000 2.319 69 L HA 0.570 4.909 4.340 -0.001 0.000 0.280 69 L C 0.345 177.437 176.870 0.370 0.000 1.099 69 L CA -0.564 54.514 54.840 0.398 0.000 0.828 69 L CB 1.180 43.489 42.059 0.417 0.000 1.150 69 L HN 0.578 nan 8.230 nan 0.000 0.442 70 A N 7.382 130.302 122.820 0.167 0.000 2.644 70 A HA 0.550 4.870 4.320 -0.001 0.000 0.343 70 A C -2.424 175.031 177.584 -0.215 0.000 1.324 70 A CA -1.505 50.482 52.037 -0.084 0.000 0.846 70 A CB 0.152 19.010 19.000 -0.237 0.000 1.128 70 A HN 0.490 nan 8.150 nan 0.000 0.484 71 P HA 0.221 nan 4.420 nan 0.000 0.261 71 P C 1.228 178.357 177.300 -0.286 0.000 1.183 71 P CA 2.118 64.799 63.100 -0.697 0.000 0.761 71 P CB 0.765 32.199 31.700 -0.443 0.000 0.785 72 G N 2.239 110.928 108.800 -0.184 0.000 2.217 72 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.246 72 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.246 72 G C 0.412 175.323 174.900 0.018 0.000 0.990 72 G CA -0.346 44.757 45.100 0.004 0.000 0.627 72 G HN 0.546 nan 8.290 nan 0.000 0.522 73 R N 0.781 121.278 120.500 -0.005 0.000 2.539 73 R HA 0.532 4.871 4.340 -0.001 0.000 0.275 73 R C 1.736 178.097 176.300 0.102 0.000 1.077 73 R CA 0.747 56.892 56.100 0.075 0.000 1.097 73 R CB 0.903 31.254 30.300 0.085 0.000 1.018 73 R HN 0.421 nan 8.270 nan 0.000 0.483 74 S N 0.409 116.197 115.700 0.148 0.000 2.526 74 S HA 0.397 4.866 4.470 -0.001 0.000 0.220 74 S C 0.261 174.954 174.600 0.155 0.000 1.017 74 S CA 0.028 58.303 58.200 0.126 0.000 0.930 74 S CB 0.803 64.054 63.200 0.085 0.000 0.856 74 S HN 0.565 nan 8.310 nan 0.000 0.497 75 A N 1.147 124.114 122.820 0.245 0.000 2.532 75 A HA 0.712 5.031 4.320 -0.001 0.000 0.290 75 A C -0.547 177.136 177.584 0.166 0.000 1.143 75 A CA -0.888 51.290 52.037 0.234 0.000 0.728 75 A CB 0.574 19.770 19.000 0.326 0.000 1.317 75 A HN 0.232 nan 8.150 nan 0.000 0.414 76 I N 2.144 122.767 120.570 0.088 0.000 2.775 76 I HA 0.158 4.327 4.170 -0.001 0.000 0.290 76 I C 0.662 176.675 176.117 -0.173 0.000 1.203 76 I CA 0.867 62.167 61.300 0.001 0.000 1.433 76 I CB -0.040 37.965 38.000 0.008 0.000 1.354 76 I HN 0.665 nan 8.210 nan 0.000 0.579 77 S N 6.735 122.310 115.700 -0.208 0.000 2.521 77 S HA 0.760 5.229 4.470 -0.001 0.000 0.295 77 S C -0.638 173.892 174.600 -0.117 0.000 1.098 77 S CA -0.878 57.075 58.200 -0.412 0.000 0.999 77 S CB 2.026 64.893 63.200 -0.556 0.000 1.034 77 S HN 0.370 nan 8.310 nan 0.000 0.483 78 I N 2.429 122.932 120.570 -0.112 0.000 2.355 78 I HA 0.303 4.472 4.170 -0.001 0.000 0.288 78 I C -0.127 176.029 176.117 0.065 0.000 0.999 78 I CA -0.580 60.721 61.300 0.001 0.000 1.163 78 I CB 1.233 39.220 38.000 -0.021 0.000 1.316 78 I HN 0.554 nan 8.210 nan 0.000 0.454 79 E N 6.102 126.396 120.200 0.157 0.000 2.324 79 E HA 0.071 4.420 4.350 -0.001 0.000 0.271 79 E C 0.755 177.457 176.600 0.170 0.000 1.028 79 E CA -0.029 56.483 56.400 0.187 0.000 0.890 79 E CB 1.386 31.234 29.700 0.248 0.000 1.004 79 E HN 0.524 nan 8.360 nan 0.000 0.431 80 R N 3.127 123.729 120.500 0.170 0.000 2.140 80 R HA 0.091 4.430 4.340 -0.001 0.000 0.213 80 R C 0.254 176.741 176.300 0.311 0.000 1.059 80 R CA 0.707 56.927 56.100 0.201 0.000 1.000 80 R CB 0.398 30.800 30.300 0.170 0.000 0.910 80 R HN 0.442 nan 8.270 nan 0.000 0.455 81 I N 0.701 121.424 120.570 0.254 0.000 2.569 81 I HA 0.402 4.571 4.170 -0.001 0.000 0.290 81 I C -1.005 175.214 176.117 0.169 0.000 1.088 81 I CA -1.093 60.344 61.300 0.228 0.000 1.047 81 I CB 2.239 40.348 38.000 0.181 0.000 1.237 81 I HN -0.048 nan 8.210 nan 0.000 0.421 82 A N 5.596 128.529 122.820 0.189 0.000 2.304 82 A HA 0.855 5.174 4.320 -0.001 0.000 0.323 82 A C -0.768 176.982 177.584 0.277 0.000 1.195 82 A CA -0.592 51.584 52.037 0.230 0.000 0.826 82 A CB 1.301 20.472 19.000 0.285 0.000 1.184 82 A HN 0.462 nan 8.150 nan 0.000 0.496 83 V N 2.756 122.765 119.914 0.159 0.000 2.459 83 V HA 0.218 4.337 4.120 -0.001 0.000 0.295 83 V C 0.398 176.333 176.094 -0.265 0.000 1.029 83 V CA -0.803 61.497 62.300 0.001 0.000 0.874 83 V CB 1.729 33.538 31.823 -0.022 0.000 0.985 83 V HN 0.912 nan 8.190 nan 0.000 0.438 84 N N 3.844 122.250 118.700 -0.490 0.000 3.127 84 N HA 0.335 5.074 4.740 -0.001 0.000 0.317 84 N C -0.320 174.943 175.510 -0.411 0.000 1.242 84 N CA 0.403 52.957 53.050 -0.828 0.000 1.203 84 N CB -0.154 37.942 38.487 -0.651 0.000 1.462 84 N HN 0.885 nan 8.380 nan 0.000 0.546 85 A N 1.011 123.658 122.820 -0.289 0.000 2.604 85 A HA 0.653 4.972 4.320 -0.001 0.000 0.295 85 A C -1.190 176.335 177.584 -0.099 0.000 1.067 85 A CA -0.667 51.272 52.037 -0.164 0.000 0.683 85 A CB 1.028 19.955 19.000 -0.121 0.000 1.281 85 A HN 0.249 nan 8.150 nan 0.000 0.407 86 I N 1.259 121.763 120.570 -0.111 0.000 2.447 86 I HA 0.461 4.631 4.170 -0.001 0.000 0.287 86 I C -1.243 174.799 176.117 -0.124 0.000 1.023 86 I CA -0.189 61.029 61.300 -0.135 0.000 1.083 86 I CB 2.209 40.004 38.000 -0.341 0.000 1.245 86 I HN 0.596 nan 8.210 nan 0.000 0.434 87 D N 5.635 126.005 120.400 -0.051 0.000 2.472 87 D HA 0.377 5.016 4.640 -0.001 0.000 0.248 87 D C -0.371 175.947 176.300 0.030 0.000 1.271 87 D CA -0.192 53.788 54.000 -0.033 0.000 0.888 87 D CB 1.292 42.074 40.800 -0.029 0.000 1.337 87 D HN 0.562 nan 8.370 nan 0.000 0.526 88 A N 2.803 125.657 122.820 0.058 0.000 2.491 88 A HA 0.180 4.500 4.320 -0.001 0.000 0.261 88 A C 1.512 179.133 177.584 0.061 0.000 1.101 88 A CA -0.166 51.983 52.037 0.185 0.000 0.772 88 A CB 0.482 19.684 19.000 0.336 0.000 1.043 88 A HN 0.528 nan 8.150 nan 0.000 0.501 89 R N 1.828 122.319 120.500 -0.015 0.000 2.193 89 R HA 0.061 4.400 4.340 -0.001 0.000 0.213 89 R C 0.267 176.521 176.300 -0.076 0.000 1.055 89 R CA 1.260 57.323 56.100 -0.062 0.000 0.995 89 R CB -0.289 29.953 30.300 -0.098 0.000 0.893 89 R HN 0.878 nan 8.270 nan 0.000 0.459 90 I N -3.058 117.443 120.570 -0.115 0.000 2.969 90 I HA 0.535 4.705 4.170 -0.001 0.000 0.307 90 I C -2.885 173.293 176.117 0.102 0.000 1.149 90 I CA -3.274 57.992 61.300 -0.058 0.000 1.008 90 I CB 2.351 40.271 38.000 -0.134 0.000 1.232 90 I HN -0.272 nan 8.210 nan 0.000 0.435 91 P HA 0.125 nan 4.420 nan 0.000 0.272 91 P C -1.150 176.341 177.300 0.319 0.000 1.223 91 P CA 0.022 63.247 63.100 0.209 0.000 0.784 91 P CB 0.347 32.124 31.700 0.127 0.000 0.923 92 D N 0.981 121.552 120.400 0.284 0.000 2.346 92 D HA -0.045 4.594 4.640 -0.001 0.000 0.249 92 D C 0.698 177.058 176.300 0.100 0.000 1.308 92 D CA 0.025 54.081 54.000 0.093 0.000 0.987 92 D CB -0.291 40.391 40.800 -0.197 0.000 1.114 92 D HN 0.115 nan 8.370 nan 0.000 0.529 93 N N -0.862 117.861 118.700 0.038 0.000 2.573 93 N HA -0.087 4.653 4.740 -0.001 0.000 0.187 93 N C 0.453 175.997 175.510 0.058 0.000 1.107 93 N CA 0.465 53.558 53.050 0.072 0.000 0.918 93 N CB -0.043 38.486 38.487 0.070 0.000 0.966 93 N HN 0.535 nan 8.380 nan 0.000 0.448 94 E N -1.073 119.155 120.200 0.048 0.000 2.501 94 E HA 0.215 4.564 4.350 -0.001 0.000 0.201 94 E C 0.536 177.171 176.600 0.058 0.000 1.016 94 E CA -0.095 56.334 56.400 0.049 0.000 0.920 94 E CB 0.374 30.099 29.700 0.042 0.000 1.023 94 E HN 0.273 nan 8.360 nan 0.000 0.474 95 G N 2.203 111.048 108.800 0.073 0.000 2.141 95 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.242 95 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.242 95 G C 0.016 174.965 174.900 0.081 0.000 0.982 95 G CA -0.151 44.994 45.100 0.075 0.000 0.662 95 G HN 0.113 nan 8.290 nan 0.000 0.527 96 K N 0.549 121.011 120.400 0.103 0.000 2.285 96 K HA 0.337 4.656 4.320 -0.001 0.000 0.286 96 K C 0.133 176.826 176.600 0.156 0.000 1.072 96 K CA -0.299 56.053 56.287 0.108 0.000 0.913 96 K CB 1.159 33.729 32.500 0.117 0.000 1.067 96 K HN 0.149 nan 8.250 nan 0.000 0.479 97 K N 5.325 125.779 120.400 0.090 0.000 2.459 97 K HA 0.229 4.549 4.320 -0.001 0.000 0.218 97 K C -0.553 176.043 176.600 -0.006 0.000 1.067 97 K CA -0.402 55.940 56.287 0.091 0.000 1.045 97 K CB 0.175 32.718 32.500 0.071 0.000 1.623 97 K HN 0.546 nan 8.250 nan 0.000 0.509 98 I N 3.155 123.660 120.570 -0.109 0.000 2.587 98 I HA -0.023 4.146 4.170 -0.001 0.000 0.284 98 I C 0.327 176.330 176.117 -0.190 0.000 1.134 98 I CA 0.670 61.829 61.300 -0.234 0.000 1.410 98 I CB 0.445 38.137 38.000 -0.514 0.000 1.392 98 I HN 0.314 nan 8.210 nan 0.000 0.545 99 E N 6.142 126.265 120.200 -0.127 0.000 2.199 99 E HA 0.208 4.557 4.350 -0.001 0.000 0.269 99 E C -1.009 175.534 176.600 -0.095 0.000 0.899 99 E CA -0.783 55.562 56.400 -0.092 0.000 0.772 99 E CB 1.508 31.175 29.700 -0.055 0.000 1.155 99 E HN 0.504 nan 8.360 nan 0.000 0.408 100 D N 2.185 122.532 120.400 -0.088 0.000 2.812 100 D HA -0.175 4.465 4.640 -0.001 0.000 0.237 100 D C -0.499 175.746 176.300 -0.092 0.000 1.162 100 D CA 1.294 55.246 54.000 -0.080 0.000 0.740 100 D CB -0.437 40.328 40.800 -0.060 0.000 1.000 100 D HN 0.406 nan 8.370 nan 0.000 0.416 101 E N -0.102 120.029 120.200 -0.115 0.000 2.356 101 E HA 0.534 4.883 4.350 -0.001 0.000 0.275 101 E C -2.604 173.922 176.600 -0.123 0.000 0.904 101 E CA -1.864 54.466 56.400 -0.117 0.000 0.757 101 E CB 1.949 31.565 29.700 -0.141 0.000 1.232 101 E HN -0.150 nan 8.360 nan 0.000 0.442 102 P HA 0.249 nan 4.420 nan 0.000 0.274 102 P C 0.307 177.533 177.300 -0.123 0.000 1.246 102 P CA -0.033 62.986 63.100 -0.135 0.000 0.795 102 P CB 0.736 32.367 31.700 -0.115 0.000 1.006 103 I N -0.203 120.256 120.570 -0.184 0.000 2.296 103 I HA -0.022 4.147 4.170 -0.001 0.000 0.242 103 I C 0.346 176.421 176.117 -0.071 0.000 1.087 103 I CA 1.147 62.389 61.300 -0.096 0.000 1.393 103 I CB 0.103 37.983 38.000 -0.199 0.000 1.093 103 I HN 0.006 nan 8.210 nan 0.000 0.421 104 V N 2.418 122.254 119.914 -0.130 0.000 2.380 104 V HA 0.306 4.426 4.120 -0.001 0.000 0.286 104 V C -2.528 173.520 176.094 -0.077 0.000 1.015 104 V CA -1.638 60.617 62.300 -0.076 0.000 0.834 104 V CB 1.023 32.769 31.823 -0.129 0.000 1.009 104 V HN 0.005 nan 8.190 nan 0.000 0.428 105 P HA 0.282 nan 4.420 nan 0.000 0.267 105 P C 1.091 178.380 177.300 -0.019 0.000 1.209 105 P CA 1.322 64.399 63.100 -0.038 0.000 0.763 105 P CB 0.822 32.507 31.700 -0.024 0.000 0.816 106 G N 2.069 110.855 108.800 -0.023 0.000 2.299 106 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.237 106 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.237 106 G C 0.516 175.421 174.900 0.009 0.000 1.027 106 G CA 0.048 45.146 45.100 -0.004 0.000 0.619 106 G HN 0.847 nan 8.290 nan 0.000 0.513 107 A N 1.331 124.158 122.820 0.012 0.000 2.346 107 A HA 0.690 5.010 4.320 -0.001 0.000 0.252 107 A C -1.317 176.271 177.584 0.007 0.000 1.089 107 A CA -0.196 51.873 52.037 0.053 0.000 0.797 107 A CB -0.067 18.927 19.000 -0.010 0.000 1.047 107 A HN 0.283 nan 8.150 nan 0.000 0.494 108 P HA 0.187 nan 4.420 nan 0.000 0.270 108 P C 0.795 178.021 177.300 -0.124 0.000 1.223 108 P CA -0.073 62.929 63.100 -0.164 0.000 0.785 108 P CB 0.267 31.733 31.700 -0.390 0.000 0.923 109 T N -0.416 114.053 114.554 -0.142 0.000 2.720 109 T HA 0.053 4.402 4.350 -0.001 0.000 0.268 109 T C 0.779 175.415 174.700 -0.106 0.000 1.037 109 T CA 1.736 63.758 62.100 -0.130 0.000 1.144 109 T CB -0.204 68.594 68.868 -0.116 0.000 0.864 109 T HN 0.658 nan 8.240 nan 0.000 0.444 110 A N -0.529 122.205 122.820 -0.143 0.000 2.587 110 A HA 0.726 5.045 4.320 -0.001 0.000 0.293 110 A C -2.025 175.392 177.584 -0.279 0.000 1.087 110 A CA -0.802 51.177 52.037 -0.096 0.000 0.692 110 A CB 1.130 20.035 19.000 -0.159 0.000 1.291 110 A HN 0.297 nan 8.150 nan 0.000 0.407 111 Y N -0.191 120.088 120.300 -0.034 0.000 2.391 111 Y HA 0.533 5.082 4.550 -0.001 0.000 0.341 111 Y C -0.347 175.507 175.900 -0.075 0.000 0.965 111 Y CA -0.342 57.694 58.100 -0.106 0.000 1.067 111 Y CB 1.973 40.369 38.460 -0.108 0.000 1.199 111 Y HN 0.636 nan 8.280 nan 0.000 0.450 112 F N 1.629 121.703 119.950 0.206 0.000 2.484 112 F HA 0.100 4.627 4.527 -0.001 0.000 0.360 112 F C 1.087 176.959 175.800 0.120 0.000 1.101 112 F CA -0.271 57.811 58.000 0.136 0.000 1.251 112 F CB 0.874 39.932 39.000 0.097 0.000 1.132 112 F HN 0.396 nan 8.300 nan 0.000 0.570 113 S N 1.373 117.268 115.700 0.326 0.000 2.558 113 S HA -0.024 4.446 4.470 -0.001 0.000 0.288 113 S C 0.986 175.673 174.600 0.145 0.000 1.318 113 S CA -0.052 58.264 58.200 0.193 0.000 1.056 113 S CB 0.477 63.775 63.200 0.163 0.000 0.853 113 S HN 0.803 nan 8.310 nan 0.000 0.505 114 T N 3.190 117.799 114.554 0.091 0.000 3.054 114 T HA 0.315 4.665 4.350 -0.001 0.000 0.255 114 T C 0.624 175.343 174.700 0.031 0.000 1.035 114 T CA -0.367 61.768 62.100 0.059 0.000 0.941 114 T CB -0.386 68.506 68.868 0.040 0.000 1.026 114 T HN 0.493 nan 8.240 nan 0.000 0.533 115 L N 2.372 123.614 121.223 0.032 0.000 2.483 115 L HA 0.277 4.617 4.340 -0.001 0.000 0.276 115 L C -1.949 174.923 176.870 0.003 0.000 1.213 115 L CA -1.983 52.863 54.840 0.010 0.000 0.843 115 L CB 0.045 42.109 42.059 0.009 0.000 1.107 115 L HN -0.022 nan 8.230 nan 0.000 0.487 116 P HA 0.064 nan 4.420 nan 0.000 0.237 116 P C 1.005 178.290 177.300 -0.024 0.000 1.788 116 P CA -0.130 62.960 63.100 -0.018 0.000 1.061 116 P CB -0.294 31.394 31.700 -0.020 0.000 1.967 117 I N -1.019 119.540 120.570 -0.019 0.000 2.248 117 I HA -0.262 3.908 4.170 -0.001 0.000 0.248 117 I C 1.381 177.476 176.117 -0.037 0.000 1.107 117 I CA 1.589 62.878 61.300 -0.020 0.000 1.373 117 I CB -0.612 37.388 38.000 -0.000 0.000 1.055 117 I HN -0.076 nan 8.210 nan 0.000 0.418 118 K N 1.544 121.920 120.400 -0.040 0.000 2.167 118 K HA -0.048 4.271 4.320 -0.001 0.000 0.203 118 K C 2.060 178.623 176.600 -0.062 0.000 1.052 118 K CA 1.258 57.516 56.287 -0.048 0.000 0.956 118 K CB -0.261 32.217 32.500 -0.037 0.000 0.735 118 K HN 0.368 nan 8.250 nan 0.000 0.451 119 K N 0.845 121.215 120.400 -0.050 0.000 2.103 119 K HA 0.100 4.419 4.320 -0.001 0.000 0.204 119 K C 2.081 178.644 176.600 -0.062 0.000 1.052 119 K CA 0.549 56.807 56.287 -0.049 0.000 0.945 119 K CB -0.079 32.400 32.500 -0.034 0.000 0.722 119 K HN 0.010 nan 8.250 nan 0.000 0.443 120 I N 0.487 121.020 120.570 -0.061 0.000 2.226 120 I HA -0.311 3.858 4.170 -0.001 0.000 0.245 120 I C 2.441 178.495 176.117 -0.104 0.000 1.100 120 I CA 1.231 62.491 61.300 -0.067 0.000 1.374 120 I CB -0.157 37.811 38.000 -0.054 0.000 1.057 120 I HN 0.259 nan 8.210 nan 0.000 0.413 121 M N 0.774 120.290 119.600 -0.141 0.000 2.086 121 M HA -0.264 4.215 4.480 -0.001 0.000 0.261 121 M C 2.421 178.447 176.300 -0.457 0.000 1.067 121 M CA 1.841 56.978 55.300 -0.272 0.000 1.116 121 M CB -0.178 32.280 32.600 -0.237 0.000 1.348 121 M HN 0.048 nan 8.290 nan 0.000 0.407 122 K N 0.140 120.373 120.400 -0.278 0.000 2.063 122 K HA -0.259 4.060 4.320 -0.001 0.000 0.208 122 K C 1.974 178.520 176.600 -0.090 0.000 1.048 122 K CA 1.789 57.969 56.287 -0.177 0.000 0.928 122 K CB -0.058 32.396 32.500 -0.077 0.000 0.713 122 K HN 0.101 nan 8.250 nan 0.000 0.442 123 K N 0.922 121.277 120.400 -0.075 0.000 2.097 123 K HA -0.011 4.308 4.320 -0.001 0.000 0.205 123 K C 1.989 178.581 176.600 -0.014 0.000 1.050 123 K CA 0.966 57.233 56.287 -0.033 0.000 0.938 123 K CB -0.120 32.360 32.500 -0.033 0.000 0.718 123 K HN 0.161 nan 8.250 nan 0.000 0.442 124 L N -0.519 120.680 121.223 -0.039 0.000 2.056 124 L HA -0.211 4.129 4.340 -0.001 0.000 0.207 124 L C 2.167 179.110 176.870 0.123 0.000 1.078 124 L CA 1.503 56.353 54.840 0.016 0.000 0.749 124 L CB -0.471 41.589 42.059 0.000 0.000 0.901 124 L HN 0.421 nan 8.230 nan 0.000 0.433 125 H N -0.103 118.977 119.070 0.016 0.000 2.290 125 H HA -0.195 4.361 4.556 -0.001 0.000 0.298 125 H C 2.095 177.432 175.328 0.014 0.000 1.087 125 H CA 1.412 57.472 56.048 0.020 0.000 1.291 125 H CB 0.097 29.873 29.762 0.024 0.000 1.369 125 H HN 0.484 nan 8.280 nan 0.000 0.492 126 E N 1.155 121.440 120.200 0.143 0.000 2.409 126 E HA -0.143 4.206 4.350 -0.001 0.000 0.198 126 E C 1.782 178.413 176.600 0.051 0.000 1.024 126 E CA 0.564 57.010 56.400 0.076 0.000 0.861 126 E CB 0.026 29.757 29.700 0.052 0.000 0.788 126 E HN 0.182 nan 8.360 nan 0.000 0.521 127 R N 0.148 120.680 120.500 0.053 0.000 2.317 127 R HA 0.133 4.473 4.340 -0.001 0.000 0.208 127 R C 0.964 177.287 176.300 0.037 0.000 0.914 127 R CA 0.804 56.925 56.100 0.034 0.000 1.060 127 R CB 0.157 30.471 30.300 0.023 0.000 1.015 127 R HN 0.360 nan 8.270 nan 0.000 0.498 128 G N 0.426 109.257 108.800 0.051 0.000 2.137 128 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.237 128 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.237 128 G C -0.065 174.863 174.900 0.047 0.000 1.002 128 G CA 0.198 45.322 45.100 0.040 0.000 0.702 128 G HN 0.269 nan 8.290 nan 0.000 0.515 129 I N 1.468 122.083 120.570 0.075 0.000 2.330 129 I HA 0.317 4.486 4.170 -0.001 0.000 0.289 129 I C -2.125 174.075 176.117 0.139 0.000 1.001 129 I CA -2.550 58.798 61.300 0.081 0.000 1.193 129 I CB 1.811 39.846 38.000 0.059 0.000 1.345 129 I HN -0.164 nan 8.210 nan 0.000 0.461 130 P HA 0.263 nan 4.420 nan 0.000 0.271 130 P C -0.861 176.565 177.300 0.210 0.000 1.220 130 P CA -0.064 63.114 63.100 0.130 0.000 0.768 130 P CB 0.913 32.668 31.700 0.092 0.000 0.848 131 A N 3.456 126.475 122.820 0.331 0.000 2.566 131 A HA 0.727 5.047 4.320 -0.001 0.000 0.297 131 A C -1.668 176.151 177.584 0.392 0.000 1.059 131 A CA -0.592 51.602 52.037 0.262 0.000 0.691 131 A CB 0.996 20.072 19.000 0.126 0.000 1.282 131 A HN 0.573 nan 8.150 nan 0.000 0.401 132 Y N 0.127 120.507 120.300 0.134 0.000 2.677 132 Y HA 0.825 5.375 4.550 -0.000 0.000 0.334 132 Y C -0.770 175.180 175.900 0.083 0.000 1.154 132 Y CA -1.775 56.393 58.100 0.113 0.000 1.070 132 Y CB 0.936 39.458 38.460 0.103 0.000 1.294 132 Y HN 0.396 nan 8.280 nan 0.000 0.475 133 I N 2.597 123.285 120.570 0.196 0.000 2.337 133 I HA 0.203 4.372 4.170 -0.001 0.000 0.291 133 I C 0.284 176.518 176.117 0.195 0.000 1.046 133 I CA 0.076 61.443 61.300 0.112 0.000 1.324 133 I CB 0.685 38.747 38.000 0.103 0.000 1.409 133 I HN 0.711 nan 8.210 nan 0.000 0.494 134 S N 6.174 121.927 115.700 0.089 0.000 2.554 134 S HA 0.326 4.795 4.470 -0.001 0.000 0.278 134 S C 0.748 175.437 174.600 0.150 0.000 1.242 134 S CA -0.525 57.770 58.200 0.157 0.000 1.051 134 S CB 0.623 63.883 63.200 0.100 0.000 0.986 134 S HN 0.564 nan 8.310 nan 0.000 0.502 135 N N 2.127 120.918 118.700 0.151 0.000 2.203 135 N HA 0.146 4.886 4.740 -0.001 0.000 0.207 135 N C -0.735 174.846 175.510 0.118 0.000 1.130 135 N CA 0.049 53.181 53.050 0.138 0.000 0.861 135 N CB 0.937 39.501 38.487 0.128 0.000 1.005 135 N HN 0.490 nan 8.380 nan 0.000 0.507 136 S N -0.511 115.254 115.700 0.109 0.000 2.592 136 S HA 0.564 5.033 4.470 -0.001 0.000 0.275 136 S C -0.528 174.120 174.600 0.080 0.000 1.169 136 S CA -0.542 57.707 58.200 0.082 0.000 0.958 136 S CB 1.289 64.524 63.200 0.059 0.000 1.095 136 S HN 0.099 nan 8.310 nan 0.000 0.471 137 A N 3.089 125.951 122.820 0.071 0.000 2.379 137 A HA 0.689 5.008 4.320 -0.001 0.000 0.236 137 A C 1.367 178.976 177.584 0.042 0.000 1.272 137 A CA 0.557 52.642 52.037 0.081 0.000 0.886 137 A CB -1.216 17.773 19.000 -0.018 0.000 0.962 137 A HN 2.269 nan 8.150 nan 0.000 0.504 138 G N -0.977 107.836 108.800 0.022 0.000 2.681 138 G HA2 -0.126 3.833 3.960 -0.001 0.000 0.220 138 G HA3 -0.126 3.833 3.960 -0.001 0.000 0.220 138 G C -0.107 174.818 174.900 0.042 0.000 1.353 138 G CA -0.170 44.943 45.100 0.021 0.000 0.872 138 G HN 0.710 nan 8.290 nan 0.000 0.557 139 L N -0.256 121.011 121.223 0.074 0.000 3.431 139 L HA 0.386 4.725 4.340 -0.001 0.000 0.316 139 L C 0.449 177.444 176.870 0.209 0.000 1.305 139 L CA -0.415 54.482 54.840 0.094 0.000 0.995 139 L CB 0.248 42.333 42.059 0.043 0.000 1.411 139 L HN 0.580 nan 8.230 nan 0.000 0.610 140 Y N -0.161 120.165 120.300 0.042 0.000 3.045 140 Y HA 0.330 4.880 4.550 -0.000 0.000 0.391 140 Y C 1.324 177.194 175.900 -0.049 0.000 1.234 140 Y CA -0.019 58.117 58.100 0.060 0.000 1.281 140 Y CB 0.312 38.719 38.460 -0.088 0.000 1.401 140 Y HN -0.107 nan 8.280 nan 0.000 0.837 141 L N -0.251 120.519 121.223 -0.755 0.000 2.156 141 L HA -0.108 4.232 4.340 -0.001 0.000 0.208 141 L C 2.284 178.948 176.870 -0.344 0.000 1.095 141 L CA 1.402 55.764 54.840 -0.797 0.000 0.770 141 L CB -0.592 40.667 42.059 -1.332 0.000 0.914 141 L HN 0.481 nan 8.230 nan 0.000 0.439 142 S N -0.038 115.432 115.700 -0.384 0.000 2.351 142 S HA -0.267 4.202 4.470 -0.001 0.000 0.220 142 S C 1.777 176.110 174.600 -0.445 0.000 1.035 142 S CA 2.063 60.041 58.200 -0.370 0.000 1.031 142 S CB -0.541 62.428 63.200 -0.385 0.000 0.928 142 S HN 0.535 nan 8.310 nan 0.000 0.433 143 N N -0.045 118.521 118.700 -0.224 0.000 2.166 143 N HA -0.163 4.577 4.740 -0.001 0.000 0.186 143 N C 1.646 177.207 175.510 0.084 0.000 1.019 143 N CA 1.194 54.192 53.050 -0.087 0.000 0.856 143 N CB -0.357 38.133 38.487 0.005 0.000 0.993 143 N HN 0.450 nan 8.380 nan 0.000 0.426 144 Y N 0.629 120.931 120.300 0.004 0.000 2.070 144 Y HA -0.211 4.338 4.550 -0.001 0.000 0.280 144 Y C 2.166 178.117 175.900 0.085 0.000 1.148 144 Y CA 1.794 59.946 58.100 0.085 0.000 1.125 144 Y CB -0.732 37.806 38.460 0.130 0.000 0.975 144 Y HN -0.041 nan 8.280 nan 0.000 0.492 145 V N 0.979 120.970 119.914 0.129 0.000 2.287 145 V HA -0.395 3.724 4.120 -0.001 0.000 0.248 145 V C 2.576 178.588 176.094 -0.136 0.000 1.053 145 V CA 2.339 64.620 62.300 -0.032 0.000 1.027 145 V CB -0.722 31.186 31.823 0.143 0.000 0.646 145 V HN 0.623 nan 8.190 nan 0.000 0.447 146 M N -1.341 118.245 119.600 -0.024 0.000 2.159 146 M HA -0.235 4.244 4.480 -0.001 0.000 0.263 146 M C 2.189 178.511 176.300 0.037 0.000 1.063 146 M CA 2.174 57.499 55.300 0.042 0.000 1.110 146 M CB -0.260 32.356 32.600 0.027 0.000 1.374 146 M HN 0.491 nan 8.290 nan 0.000 0.411 147 Y N 0.869 121.147 120.300 -0.038 0.000 2.184 147 Y HA -0.151 4.399 4.550 -0.001 0.000 0.290 147 Y C 1.864 177.740 175.900 -0.039 0.000 1.129 147 Y CA 1.757 59.862 58.100 0.009 0.000 1.144 147 Y CB -0.286 38.184 38.460 0.016 0.000 0.995 147 Y HN 0.156 nan 8.280 nan 0.000 0.513 148 L N -0.881 120.330 121.223 -0.021 0.000 2.042 148 L HA -0.259 4.081 4.340 -0.001 0.000 0.210 148 L C 2.807 179.595 176.870 -0.136 0.000 1.076 148 L CA 1.655 56.440 54.840 -0.092 0.000 0.749 148 L CB -0.865 41.071 42.059 -0.204 0.000 0.893 148 L HN 0.233 nan 8.230 nan 0.000 0.432 149 S N 0.119 115.705 115.700 -0.190 0.000 2.359 149 S HA -0.159 4.310 4.470 -0.001 0.000 0.224 149 S C 1.975 176.468 174.600 -0.179 0.000 1.035 149 S CA 1.335 59.440 58.200 -0.159 0.000 1.018 149 S CB -0.202 62.931 63.200 -0.112 0.000 0.876 149 S HN 0.303 nan 8.310 nan 0.000 0.448 150 L N 0.248 121.310 121.223 -0.270 0.000 2.156 150 L HA -0.033 4.307 4.340 -0.001 0.000 0.208 150 L C 2.513 178.866 176.870 -0.863 0.000 1.095 150 L CA 1.457 56.020 54.840 -0.462 0.000 0.770 150 L CB -0.520 41.292 42.059 -0.412 0.000 0.914 150 L HN 0.440 nan 8.230 nan 0.000 0.439 151 H N -0.999 117.502 119.070 -0.947 0.000 2.357 151 H HA -0.224 4.331 4.556 -0.001 0.000 0.301 151 H C 2.282 177.376 175.328 -0.391 0.000 1.082 151 H CA 2.050 57.644 56.048 -0.757 0.000 1.342 151 H CB 0.007 29.494 29.762 -0.459 0.000 1.389 151 H HN 0.322 nan 8.280 nan 0.000 0.511 152 H N -0.966 117.854 119.070 -0.416 0.000 2.352 152 H HA -0.122 4.434 4.556 -0.001 0.000 0.299 152 H C 2.586 177.640 175.328 -0.457 0.000 1.097 152 H CA 1.872 57.674 56.048 -0.411 0.000 1.311 152 H CB -0.162 29.397 29.762 -0.338 0.000 1.377 152 H HN 0.323 nan 8.280 nan 0.000 0.504 153 S N -0.569 114.968 115.700 -0.271 0.000 2.356 153 S HA -0.154 4.315 4.470 -0.001 0.000 0.223 153 S C 2.357 176.798 174.600 -0.264 0.000 1.032 153 S CA 1.095 59.142 58.200 -0.256 0.000 1.005 153 S CB -0.653 62.428 63.200 -0.197 0.000 0.867 153 S HN 0.593 nan 8.310 nan 0.000 0.449 154 A N -0.232 122.385 122.820 -0.338 0.000 2.067 154 A HA 0.010 4.330 4.320 -0.001 0.000 0.219 154 A C 2.259 179.707 177.584 -0.228 0.000 1.158 154 A CA 2.007 53.904 52.037 -0.234 0.000 0.661 154 A CB -0.933 17.950 19.000 -0.195 0.000 0.801 154 A HN 0.587 nan 8.150 nan 0.000 0.452 155 T N -1.335 113.001 114.554 -0.363 0.000 3.033 155 T HA 0.086 4.436 4.350 -0.001 0.000 0.248 155 T C 1.630 176.153 174.700 -0.296 0.000 1.040 155 T CA 0.795 62.681 62.100 -0.358 0.000 1.133 155 T CB 0.093 68.626 68.868 -0.560 0.000 0.895 155 T HN 0.326 nan 8.240 nan 0.000 0.465 156 K N 0.186 120.365 120.400 -0.370 0.000 2.373 156 K HA 0.326 4.645 4.320 -0.001 0.000 0.200 156 K C 1.327 177.871 176.600 -0.093 0.000 1.054 156 K CA 0.539 56.648 56.287 -0.295 0.000 1.065 156 K CB 1.173 33.310 32.500 -0.604 0.000 0.886 156 K HN 0.367 nan 8.250 nan 0.000 0.546 157 G N 2.176 110.910 108.800 -0.110 0.000 2.159 157 G HA2 -0.304 3.656 3.960 -0.001 0.000 0.256 157 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.256 157 G C -0.170 174.802 174.900 0.120 0.000 0.977 157 G CA 1.038 46.142 45.100 0.005 0.000 0.652 157 G HN 0.442 nan 8.290 nan 0.000 0.531 158 Y N -2.265 118.018 120.300 -0.028 0.000 2.624 158 Y HA 0.732 5.282 4.550 -0.001 0.000 0.334 158 Y C -2.897 173.047 175.900 0.074 0.000 1.155 158 Y CA -2.428 55.675 58.100 0.005 0.000 1.046 158 Y CB 0.670 39.131 38.460 0.001 0.000 1.316 158 Y HN 0.073 nan 8.280 nan 0.000 0.457 159 P HA 0.117 nan 4.420 nan 0.000 0.270 159 P C -0.542 176.784 177.300 0.044 0.000 1.223 159 P CA -0.041 63.122 63.100 0.105 0.000 0.785 159 P CB 1.543 33.264 31.700 0.035 0.000 0.923 160 K N 0.623 121.055 120.400 0.053 0.000 2.155 160 K HA 0.058 4.377 4.320 -0.001 0.000 0.203 160 K C 1.018 177.622 176.600 0.006 0.000 1.052 160 K CA 1.256 57.558 56.287 0.025 0.000 0.948 160 K CB -0.108 32.407 32.500 0.026 0.000 0.728 160 K HN 0.458 nan 8.250 nan 0.000 0.448 161 M N 0.148 119.749 119.600 0.002 0.000 2.395 161 M HA 0.246 4.725 4.480 -0.001 0.000 0.307 161 M C -1.123 175.170 176.300 -0.013 0.000 1.091 161 M CA -0.494 54.804 55.300 -0.004 0.000 0.919 161 M CB 2.575 35.171 32.600 -0.007 0.000 1.662 161 M HN -0.148 nan 8.290 nan 0.000 0.440 162 S N 1.554 117.254 115.700 0.000 0.000 2.536 162 S HA 0.974 5.444 4.470 -0.001 0.000 0.271 162 S C -0.928 173.713 174.600 0.068 0.000 1.134 162 S CA -0.257 57.957 58.200 0.022 0.000 0.897 162 S CB 1.992 65.210 63.200 0.030 0.000 1.094 162 S HN 0.999 nan 8.310 nan 0.000 0.473 163 G N 1.727 110.595 108.800 0.112 0.000 2.488 163 G HA2 0.599 4.559 3.960 -0.001 0.000 0.301 163 G HA3 0.599 4.559 3.960 -0.001 0.000 0.301 163 G C -2.386 172.648 174.900 0.224 0.000 1.339 163 G CA -0.528 44.670 45.100 0.162 0.000 0.803 163 G HN 0.683 nan 8.290 nan 0.000 0.482 164 F N 0.251 120.238 119.950 0.061 0.000 2.561 164 F HA 0.737 5.263 4.527 -0.001 0.000 0.313 164 F C -0.948 174.840 175.800 -0.020 0.000 1.126 164 F CA -1.065 56.955 58.000 0.033 0.000 0.918 164 F CB 1.906 40.923 39.000 0.029 0.000 1.199 164 F HN 0.261 nan 8.300 nan 0.000 0.444 165 I N 5.078 125.436 120.570 -0.353 0.000 2.418 165 I HA 0.254 4.424 4.170 -0.001 0.000 0.287 165 I C -0.648 175.374 176.117 -0.158 0.000 1.008 165 I CA -0.547 60.659 61.300 -0.156 0.000 1.104 165 I CB 1.466 39.359 38.000 -0.178 0.000 1.264 165 I HN 0.639 nan 8.210 nan 0.000 0.438 166 H N 3.978 123.135 119.070 0.144 0.000 2.458 166 H HA 0.585 5.141 4.556 -0.000 0.000 0.330 166 H C -0.140 175.229 175.328 0.067 0.000 1.111 166 H CA -0.404 55.754 56.048 0.184 0.000 1.245 166 H CB 2.084 31.974 29.762 0.214 0.000 1.456 166 H HN 0.456 nan 8.280 nan 0.000 0.488 167 V N 2.102 122.155 119.914 0.232 0.000 2.667 167 V HA 0.615 4.734 4.120 -0.001 0.000 0.308 167 V C -2.790 173.374 176.094 0.117 0.000 1.048 167 V CA -2.752 59.628 62.300 0.134 0.000 0.928 167 V CB 1.866 33.746 31.823 0.095 0.000 1.004 167 V HN 0.579 nan 8.190 nan 0.000 0.444 168 P HA 0.281 nan 4.420 nan 0.000 0.274 168 P C -0.903 176.449 177.300 0.087 0.000 1.256 168 P CA -0.193 62.940 63.100 0.054 0.000 0.795 168 P CB 0.101 31.859 31.700 0.097 0.000 1.038 169 Y N -0.073 120.285 120.300 0.097 0.000 2.890 169 Y HA -0.052 4.497 4.550 -0.001 0.000 0.341 169 Y C 1.342 177.294 175.900 0.087 0.000 1.269 169 Y CA 0.358 58.508 58.100 0.082 0.000 1.517 169 Y CB -0.784 37.707 38.460 0.052 0.000 1.314 169 Y HN 0.151 nan 8.280 nan 0.000 0.622 170 I N 1.219 121.958 120.570 0.282 0.000 2.612 170 I HA 0.312 4.481 4.170 -0.001 0.000 0.295 170 I C -2.014 174.184 176.117 0.135 0.000 1.011 170 I CA -2.461 58.956 61.300 0.195 0.000 1.326 170 I CB 1.192 39.316 38.000 0.205 0.000 1.427 170 I HN 0.298 nan 8.210 nan 0.000 0.537 171 P HA -0.252 nan 4.420 nan 0.000 0.217 171 P C 1.189 178.499 177.300 0.016 0.000 1.151 171 P CA 1.939 65.072 63.100 0.055 0.000 0.849 171 P CB -0.071 31.661 31.700 0.053 0.000 0.787 172 E N -0.034 120.179 120.200 0.021 0.000 2.268 172 E HA -0.200 4.150 4.350 -0.001 0.000 0.195 172 E C 1.646 178.221 176.600 -0.043 0.000 0.995 172 E CA 0.767 57.162 56.400 -0.007 0.000 0.836 172 E CB -0.783 28.917 29.700 -0.000 0.000 0.763 172 E HN 0.375 nan 8.360 nan 0.000 0.491 173 Q N 0.148 119.914 119.800 -0.057 0.000 2.378 173 Q HA -0.009 4.331 4.340 -0.001 0.000 0.205 173 Q C 1.906 177.732 176.000 -0.290 0.000 0.954 173 Q CA 0.489 56.196 55.803 -0.161 0.000 0.901 173 Q CB 0.175 28.819 28.738 -0.157 0.000 0.981 173 Q HN 0.377 nan 8.270 nan 0.000 0.483 174 I N 0.275 120.717 120.570 -0.212 0.000 2.761 174 I HA -0.131 4.039 4.170 -0.001 0.000 0.261 174 I C 2.011 178.048 176.117 -0.133 0.000 1.198 174 I CA 0.860 62.038 61.300 -0.204 0.000 1.482 174 I CB -0.615 37.325 38.000 -0.100 0.000 1.100 174 I HN 0.216 nan 8.210 nan 0.000 0.445 175 I N 1.144 121.656 120.570 -0.097 0.000 2.179 175 I HA -0.299 3.870 4.170 -0.001 0.000 0.242 175 I C 1.910 177.986 176.117 -0.067 0.000 1.088 175 I CA 1.573 62.834 61.300 -0.065 0.000 1.357 175 I CB -0.280 37.692 38.000 -0.046 0.000 1.051 175 I HN 0.111 nan 8.210 nan 0.000 0.409 176 D N 0.545 120.895 120.400 -0.083 0.000 2.269 176 D HA -0.108 4.531 4.640 -0.001 0.000 0.208 176 D C 1.896 178.150 176.300 -0.077 0.000 0.963 176 D CA 0.882 54.839 54.000 -0.073 0.000 0.864 176 D CB -0.009 40.747 40.800 -0.074 0.000 0.936 176 D HN 0.289 nan 8.370 nan 0.000 0.505 177 K N -0.234 120.105 120.400 -0.103 0.000 2.459 177 K HA 0.118 4.438 4.320 -0.001 0.000 0.193 177 K C 1.674 178.238 176.600 -0.060 0.000 1.030 177 K CA 0.125 56.357 56.287 -0.093 0.000 1.026 177 K CB 0.509 32.926 32.500 -0.138 0.000 0.809 177 K HN 0.196 nan 8.250 nan 0.000 0.504 178 I N 0.902 121.440 120.570 -0.053 0.000 2.163 178 I HA -0.160 4.009 4.170 -0.001 0.000 0.240 178 I C 2.489 178.590 176.117 -0.027 0.000 1.081 178 I CA 1.365 62.644 61.300 -0.035 0.000 1.353 178 I CB -0.576 37.406 38.000 -0.030 0.000 1.054 178 I HN 0.223 nan 8.210 nan 0.000 0.407 179 G N 1.052 109.835 108.800 -0.027 0.000 2.499 179 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.221 179 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.221 179 G C 1.397 176.285 174.900 -0.020 0.000 1.109 179 G CA 0.651 45.739 45.100 -0.021 0.000 0.749 179 G HN 0.394 nan 8.290 nan 0.000 0.568 180 K N 0.241 120.627 120.400 -0.024 0.000 2.493 180 K HA 0.449 4.768 4.320 -0.001 0.000 0.207 180 K C 1.071 177.661 176.600 -0.016 0.000 1.033 180 K CA 0.231 56.506 56.287 -0.021 0.000 1.161 180 K CB 0.817 33.302 32.500 -0.026 0.000 0.873 180 K HN 0.358 nan 8.250 nan 0.000 0.491 181 G N 0.819 109.611 108.800 -0.014 0.000 2.390 181 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.202 181 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.202 181 G C -1.218 173.678 174.900 -0.006 0.000 1.210 181 G CA -0.779 44.316 45.100 -0.009 0.000 1.271 181 G HN 0.124 nan 8.290 nan 0.000 0.543 182 Q N 0.154 119.953 119.800 -0.001 0.000 2.421 182 Q HA 0.439 4.778 4.340 -0.001 0.000 0.255 182 Q C -0.281 175.722 176.000 0.005 0.000 1.013 182 Q CA 0.164 55.970 55.803 0.006 0.000 0.895 182 Q CB 1.374 30.120 28.738 0.013 0.000 1.271 182 Q HN 1.185 nan 8.270 nan 0.000 0.460 183 V N 5.838 125.759 119.914 0.012 0.000 2.284 183 V HA 0.338 4.458 4.120 -0.001 0.000 0.274 183 V C -2.330 173.787 176.094 0.038 0.000 1.023 183 V CA -1.986 60.320 62.300 0.010 0.000 0.808 183 V CB 1.371 33.196 31.823 0.003 0.000 1.035 183 V HN 0.655 nan 8.190 nan 0.000 0.445 184 P HA 0.269 nan 4.420 nan 0.000 0.268 184 P C -2.625 174.759 177.300 0.139 0.000 1.208 184 P CA -0.734 62.452 63.100 0.144 0.000 0.777 184 P CB -0.185 31.697 31.700 0.304 0.000 0.875 185 P HA 0.135 nan 4.420 nan 0.000 0.270 185 P C -0.444 176.960 177.300 0.174 0.000 1.223 185 P CA 0.059 63.233 63.100 0.124 0.000 0.785 185 P CB 0.460 32.221 31.700 0.101 0.000 0.923 186 S N 0.653 116.435 115.700 0.137 0.000 2.685 186 S HA 0.847 5.316 4.470 -0.001 0.000 0.282 186 S C -1.056 173.614 174.600 0.117 0.000 1.159 186 S CA -0.831 57.462 58.200 0.155 0.000 0.833 186 S CB 1.669 64.953 63.200 0.140 0.000 1.151 186 S HN 0.494 nan 8.310 nan 0.000 0.485 187 M N 2.345 122.017 119.600 0.119 0.000 2.371 187 M HA 0.450 4.930 4.480 -0.001 0.000 0.287 187 M C -0.567 175.791 176.300 0.096 0.000 1.149 187 M CA -0.364 54.992 55.300 0.092 0.000 0.929 187 M CB 2.230 34.879 32.600 0.083 0.000 1.683 187 M HN 1.098 nan 8.290 nan 0.000 0.470 188 S N 2.979 118.727 115.700 0.080 0.000 2.563 188 S HA -0.029 4.441 4.470 -0.001 0.000 0.284 188 S C 0.682 175.344 174.600 0.105 0.000 1.331 188 S CA -0.005 58.253 58.200 0.096 0.000 1.047 188 S CB 0.368 63.613 63.200 0.075 0.000 0.859 188 S HN 0.836 nan 8.310 nan 0.000 0.514 189 Y N 2.821 123.148 120.300 0.046 0.000 2.165 189 Y HA -0.169 4.380 4.550 -0.001 0.000 0.286 189 Y C 2.007 177.927 175.900 0.033 0.000 1.155 189 Y CA 2.423 60.549 58.100 0.043 0.000 1.164 189 Y CB -0.567 37.917 38.460 0.039 0.000 0.978 189 Y HN 0.852 nan 8.280 nan 0.000 0.513 190 E N -0.014 120.206 120.200 0.034 0.000 2.085 190 E HA -0.261 4.088 4.350 -0.001 0.000 0.194 190 E C 2.307 178.836 176.600 -0.119 0.000 0.994 190 E CA 1.834 58.210 56.400 -0.039 0.000 0.801 190 E CB -0.486 29.247 29.700 0.056 0.000 0.743 190 E HN 0.642 nan 8.360 nan 0.000 0.453 191 M N 0.497 120.054 119.600 -0.071 0.000 2.175 191 M HA -0.158 4.322 4.480 -0.001 0.000 0.264 191 M C 1.626 177.867 176.300 -0.098 0.000 1.063 191 M CA 1.559 56.825 55.300 -0.057 0.000 1.119 191 M CB 0.122 32.717 32.600 -0.009 0.000 1.377 191 M HN 0.028 nan 8.290 nan 0.000 0.415 192 E N 0.298 120.410 120.200 -0.146 0.000 2.077 192 E HA -0.238 4.111 4.350 -0.001 0.000 0.193 192 E C 1.942 178.400 176.600 -0.237 0.000 0.989 192 E CA 1.431 57.734 56.400 -0.162 0.000 0.800 192 E CB -0.398 29.219 29.700 -0.138 0.000 0.746 192 E HN 0.439 nan 8.360 nan 0.000 0.452 193 L N 1.768 122.743 121.223 -0.413 0.000 2.012 193 L HA -0.222 4.118 4.340 -0.001 0.000 0.210 193 L C 2.364 179.129 176.870 -0.174 0.000 1.073 193 L CA 1.998 56.631 54.840 -0.345 0.000 0.748 193 L CB -0.351 41.438 42.059 -0.450 0.000 0.891 193 L HN 0.075 nan 8.230 nan 0.000 0.431 194 E N -0.669 119.448 120.200 -0.139 0.000 2.160 194 E HA -0.234 4.116 4.350 -0.001 0.000 0.195 194 E C 1.917 178.475 176.600 -0.070 0.000 0.991 194 E CA 1.052 57.403 56.400 -0.081 0.000 0.810 194 E CB -0.178 29.488 29.700 -0.056 0.000 0.742 194 E HN 0.623 nan 8.360 nan 0.000 0.466 195 A N 0.532 123.306 122.820 -0.077 0.000 2.168 195 A HA -0.026 4.294 4.320 -0.001 0.000 0.215 195 A C 2.119 179.660 177.584 -0.072 0.000 1.152 195 A CA 1.051 53.053 52.037 -0.059 0.000 0.716 195 A CB -0.149 18.825 19.000 -0.043 0.000 0.794 195 A HN 0.308 nan 8.150 nan 0.000 0.465 196 V N -1.267 118.593 119.914 -0.091 0.000 2.949 196 V HA 0.017 4.136 4.120 -0.001 0.000 0.245 196 V C 1.867 177.912 176.094 -0.082 0.000 1.086 196 V CA 1.722 63.965 62.300 -0.095 0.000 1.097 196 V CB -0.419 31.335 31.823 -0.114 0.000 0.762 196 V HN 0.456 nan 8.190 nan 0.000 0.470 197 K N 0.242 120.598 120.400 -0.073 0.000 2.113 197 K HA -0.124 4.196 4.320 -0.001 0.000 0.208 197 K C 2.073 178.642 176.600 -0.051 0.000 1.047 197 K CA 1.851 58.103 56.287 -0.058 0.000 0.928 197 K CB -0.394 32.076 32.500 -0.051 0.000 0.716 197 K HN 0.497 nan 8.250 nan 0.000 0.446 198 V N 1.151 121.035 119.914 -0.050 0.000 2.270 198 V HA -0.164 3.956 4.120 -0.001 0.000 0.245 198 V C -1.110 174.957 176.094 -0.045 0.000 1.043 198 V CA 1.679 63.954 62.300 -0.042 0.000 1.014 198 V CB -1.083 30.719 31.823 -0.036 0.000 0.645 198 V HN 0.178 nan 8.190 nan 0.000 0.447 199 P HA -0.198 nan 4.420 nan 0.000 0.217 199 P C 1.718 178.986 177.300 -0.053 0.000 1.151 199 P CA 1.786 64.853 63.100 -0.056 0.000 0.849 199 P CB -0.094 31.563 31.700 -0.071 0.000 0.787 200 I N -0.633 119.903 120.570 -0.056 0.000 2.113 200 I HA -0.250 3.919 4.170 -0.001 0.000 0.238 200 I C 2.362 178.458 176.117 -0.036 0.000 1.070 200 I CA 1.609 62.880 61.300 -0.048 0.000 1.332 200 I CB -0.905 37.067 38.000 -0.048 0.000 1.044 200 I HN -0.033 nan 8.210 nan 0.000 0.402 201 E N 0.491 120.671 120.200 -0.034 0.000 2.065 201 E HA -0.285 4.065 4.350 -0.001 0.000 0.201 201 E C 2.285 178.871 176.600 -0.025 0.000 1.016 201 E CA 2.156 58.540 56.400 -0.027 0.000 0.818 201 E CB -0.325 29.359 29.700 -0.026 0.000 0.749 201 E HN 0.474 nan 8.360 nan 0.000 0.453 202 V N 0.073 119.970 119.914 -0.028 0.000 2.548 202 V HA -0.085 4.035 4.120 -0.001 0.000 0.249 202 V C 2.031 178.111 176.094 -0.023 0.000 1.055 202 V CA 1.766 64.051 62.300 -0.025 0.000 1.065 202 V CB -0.179 31.627 31.823 -0.029 0.000 0.681 202 V HN 0.288 nan 8.190 nan 0.000 0.462 203 A N 0.463 123.267 122.820 -0.026 0.000 1.877 203 A HA -0.103 4.217 4.320 -0.001 0.000 0.216 203 A C 2.209 179.783 177.584 -0.018 0.000 1.186 203 A CA 2.202 54.225 52.037 -0.023 0.000 0.620 203 A CB -0.772 18.210 19.000 -0.029 0.000 0.822 203 A HN 0.600 nan 8.150 nan 0.000 0.443 204 L N -0.885 120.327 121.223 -0.018 0.000 2.079 204 L HA -0.215 4.125 4.340 -0.001 0.000 0.210 204 L C 2.666 179.529 176.870 -0.011 0.000 1.081 204 L CA 1.834 56.666 54.840 -0.013 0.000 0.752 204 L CB -0.386 41.665 42.059 -0.014 0.000 0.896 204 L HN 0.599 nan 8.230 nan 0.000 0.433 205 E N 0.004 120.196 120.200 -0.013 0.000 2.107 205 E HA -0.226 4.124 4.350 -0.001 0.000 0.191 205 E C 1.846 178.440 176.600 -0.010 0.000 0.982 205 E CA 0.882 57.275 56.400 -0.011 0.000 0.809 205 E CB 0.256 29.948 29.700 -0.013 0.000 0.756 205 E HN 0.305 nan 8.360 nan 0.000 0.459 206 E N 0.038 120.231 120.200 -0.011 0.000 2.358 206 E HA 0.047 4.397 4.350 -0.001 0.000 0.195 206 E C -0.082 176.514 176.600 -0.006 0.000 1.010 206 E CA 0.062 56.456 56.400 -0.009 0.000 0.856 206 E CB 0.264 29.957 29.700 -0.011 0.000 0.795 206 E HN 0.096 nan 8.360 nan 0.000 0.504 207 L N 1.299 122.518 121.223 -0.006 0.000 2.312 207 L HA 0.247 4.586 4.340 -0.001 0.000 0.281 207 L C 0.426 177.295 176.870 -0.003 0.000 1.070 207 L CA -0.136 54.702 54.840 -0.003 0.000 0.805 207 L CB 0.197 42.255 42.059 -0.002 0.000 1.174 207 L HN 0.197 nan 8.230 nan 0.000 0.434 208 L N 0.000 121.222 121.223 -0.002 0.000 2.949 208 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 208 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 208 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 208 L HN 0.000 nan 8.230 nan 0.000 0.502