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 1hf2_1_B DATA FIRST_RESID 2 DATA SEQUENCE VDFKMTKEGL VLLIKDYQNL EEVLNAISAR ITQMGGFFAK GDRISLMIEN DATA SEQUENCE HNKHSQDIPR IVSHLRNLGL EVSQILVGST VEGKENDLKV QSRTTVESTG DATA SEQUENCE KVIKRNIRSG QTVVHSGDVI VFGNVNKGAE ILAGGSVVVF GKAQGNIRAG DATA SEQUENCE LNEGGQAVVA ALDLQTSLIQ IAGFITHSKG EENVPSIAHV KGNRIVIEPF DATA SEQUENCE DKVSFE 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.057 176.094 -0.062 0.000 1.182 2 V CA 0.000 62.242 62.300 -0.097 0.000 1.235 2 V CB 0.000 31.756 31.823 -0.112 0.000 1.184 3 D N 2.271 122.606 120.400 -0.109 0.000 2.706 3 D HA 0.521 5.159 4.640 -0.005 0.000 0.227 3 D C -1.573 174.665 176.300 -0.103 0.000 1.233 3 D CA -0.289 53.698 54.000 -0.022 0.000 0.768 3 D CB 1.679 42.487 40.800 0.014 0.000 1.490 3 D HN 0.182 nan 8.370 nan 0.000 0.458 4 F N 1.685 121.645 119.950 0.018 0.000 2.394 4 F HA 0.453 4.977 4.527 -0.006 0.000 0.340 4 F C 0.852 176.660 175.800 0.014 0.000 1.105 4 F CA -0.193 57.828 58.000 0.035 0.000 1.124 4 F CB 1.066 40.104 39.000 0.064 0.000 1.145 4 F HN -0.196 nan 8.300 nan 0.000 0.505 5 K N 3.723 124.217 120.400 0.156 0.000 2.345 5 K HA 0.421 4.738 4.320 -0.005 0.000 0.255 5 K C -0.916 175.748 176.600 0.107 0.000 0.934 5 K CA -0.976 55.368 56.287 0.095 0.000 0.801 5 K CB 2.219 34.745 32.500 0.043 0.000 1.137 5 K HN 0.531 nan 8.250 nan 0.000 0.424 6 M N 2.639 122.287 119.600 0.080 0.000 2.146 6 M HA 0.205 4.682 4.480 -0.005 0.000 0.357 6 M C -0.165 176.167 176.300 0.054 0.000 1.261 6 M CA 0.191 55.537 55.300 0.075 0.000 1.106 6 M CB 0.519 33.151 32.600 0.052 0.000 1.612 6 M HN 0.779 nan 8.290 nan 0.000 0.470 7 T N 1.325 115.912 114.554 0.055 0.000 2.669 7 T HA 0.544 4.891 4.350 -0.005 0.000 0.283 7 T C 0.533 175.256 174.700 0.037 0.000 1.019 7 T CA -0.807 61.317 62.100 0.039 0.000 1.039 7 T CB 1.031 69.919 68.868 0.033 0.000 1.374 7 T HN 0.669 nan 8.240 nan 0.000 0.523 8 K N 0.157 120.574 120.400 0.028 0.000 2.432 8 K HA 0.087 4.405 4.320 -0.005 0.000 0.196 8 K C 1.429 178.046 176.600 0.028 0.000 1.038 8 K CA 0.587 56.890 56.287 0.026 0.000 0.986 8 K CB 0.125 32.636 32.500 0.019 0.000 0.782 8 K HN 0.463 nan 8.250 nan 0.000 0.485 9 E N 0.338 120.556 120.200 0.030 0.000 2.489 9 E HA 0.069 4.417 4.350 -0.005 0.000 0.193 9 E C 0.875 177.501 176.600 0.043 0.000 1.057 9 E CA 0.325 56.743 56.400 0.031 0.000 0.866 9 E CB 0.571 30.286 29.700 0.024 0.000 0.916 9 E HN 0.380 nan 8.360 nan 0.000 0.500 10 G N 0.994 109.826 108.800 0.054 0.000 2.548 10 G HA2 -0.245 3.712 3.960 -0.005 0.000 0.208 10 G HA3 -0.245 3.712 3.960 -0.005 0.000 0.208 10 G C -0.577 174.381 174.900 0.098 0.000 1.308 10 G CA -0.611 44.534 45.100 0.075 0.000 0.924 10 G HN 0.150 nan 8.290 nan 0.000 0.540 11 L N 0.173 121.480 121.223 0.140 0.000 2.410 11 L HA 0.479 4.816 4.340 -0.005 0.000 0.273 11 L C 0.266 177.239 176.870 0.171 0.000 1.152 11 L CA -0.342 54.618 54.840 0.200 0.000 0.855 11 L CB 0.861 43.107 42.059 0.312 0.000 1.129 11 L HN 0.492 nan 8.230 nan 0.000 0.463 12 V N 5.135 125.140 119.914 0.152 0.000 2.531 12 V HA 0.260 4.378 4.120 -0.005 0.000 0.301 12 V C -0.335 175.726 176.094 -0.055 0.000 1.034 12 V CA -0.728 61.604 62.300 0.053 0.000 0.865 12 V CB 2.033 33.867 31.823 0.020 0.000 0.995 12 V HN 0.436 nan 8.190 nan 0.000 0.424 13 L N 5.959 127.065 121.223 -0.195 0.000 2.260 13 L HA 0.524 4.862 4.340 -0.005 0.000 0.289 13 L C -0.613 176.086 176.870 -0.284 0.000 1.057 13 L CA 0.286 54.818 54.840 -0.512 0.000 0.811 13 L CB 0.663 42.375 42.059 -0.579 0.000 1.184 13 L HN 0.648 nan 8.230 nan 0.000 0.429 14 L N 6.554 127.624 121.223 -0.256 0.000 2.282 14 L HA 0.528 4.865 4.340 -0.005 0.000 0.288 14 L C -0.785 176.002 176.870 -0.139 0.000 1.033 14 L CA -0.382 54.374 54.840 -0.140 0.000 0.807 14 L CB 1.127 43.135 42.059 -0.086 0.000 1.209 14 L HN 0.627 nan 8.230 nan 0.000 0.423 15 I N 5.084 125.599 120.570 -0.092 0.000 2.382 15 I HA 0.287 4.454 4.170 -0.005 0.000 0.286 15 I C -0.217 175.906 176.117 0.010 0.000 1.002 15 I CA -0.702 60.551 61.300 -0.079 0.000 1.135 15 I CB 1.604 39.537 38.000 -0.112 0.000 1.288 15 I HN 0.538 nan 8.210 nan 0.000 0.448 16 K N 3.253 123.667 120.400 0.023 0.000 2.138 16 K HA 0.136 4.454 4.320 -0.005 0.000 0.251 16 K C -0.187 176.505 176.600 0.154 0.000 1.015 16 K CA -0.729 55.599 56.287 0.069 0.000 0.917 16 K CB 0.535 33.061 32.500 0.043 0.000 1.021 16 K HN 0.417 nan 8.250 nan 0.000 0.485 17 D N 1.265 121.753 120.400 0.146 0.000 2.583 17 D HA -0.079 4.558 4.640 -0.005 0.000 0.232 17 D C -0.989 175.415 176.300 0.174 0.000 1.128 17 D CA 0.804 54.914 54.000 0.184 0.000 0.859 17 D CB 0.184 41.058 40.800 0.123 0.000 1.169 17 D HN 0.337 nan 8.370 nan 0.000 0.481 18 Y N 0.252 120.582 120.300 0.050 0.000 2.705 18 Y HA 0.400 4.947 4.550 -0.005 0.000 0.332 18 Y C 0.547 176.503 175.900 0.094 0.000 1.157 18 Y CA -0.913 57.181 58.100 -0.010 0.000 1.091 18 Y CB 0.980 39.356 38.460 -0.141 0.000 1.301 18 Y HN 0.342 nan 8.280 nan 0.000 0.488 19 Q N 0.233 120.152 119.800 0.200 0.000 2.254 19 Q HA 0.281 4.618 4.340 -0.005 0.000 0.259 19 Q C -0.910 175.207 176.000 0.196 0.000 0.815 19 Q CA -0.053 55.824 55.803 0.123 0.000 0.961 19 Q CB 0.567 29.348 28.738 0.073 0.000 1.140 19 Q HN 0.786 nan 8.270 nan 0.000 0.502 20 N N 1.020 119.876 118.700 0.260 0.000 2.479 20 N HA 0.186 4.924 4.740 -0.005 0.000 0.261 20 N C 0.345 175.927 175.510 0.121 0.000 0.979 20 N CA -0.088 53.059 53.050 0.160 0.000 0.930 20 N CB 1.077 39.607 38.487 0.071 0.000 1.172 20 N HN 0.223 nan 8.380 nan 0.000 0.499 21 L N 2.919 124.213 121.223 0.118 0.000 2.093 21 L HA -0.103 4.234 4.340 -0.005 0.000 0.208 21 L C 1.808 178.590 176.870 -0.147 0.000 1.085 21 L CA 1.273 56.077 54.840 -0.061 0.000 0.755 21 L CB -0.059 42.023 42.059 0.039 0.000 0.904 21 L HN 0.669 nan 8.230 nan 0.000 0.435 22 E N 0.220 120.381 120.200 -0.065 0.000 2.130 22 E HA -0.271 4.076 4.350 -0.005 0.000 0.196 22 E C 1.898 178.438 176.600 -0.101 0.000 0.998 22 E CA 1.442 57.800 56.400 -0.070 0.000 0.806 22 E CB -0.151 29.535 29.700 -0.023 0.000 0.738 22 E HN 0.648 nan 8.360 nan 0.000 0.459 23 E N 0.331 120.474 120.200 -0.094 0.000 2.107 23 E HA -0.080 4.267 4.350 -0.005 0.000 0.191 23 E C 2.303 178.804 176.600 -0.165 0.000 0.982 23 E CA 0.688 57.031 56.400 -0.096 0.000 0.809 23 E CB 0.070 29.738 29.700 -0.054 0.000 0.756 23 E HN 0.025 nan 8.360 nan 0.000 0.459 24 V N 1.897 121.642 119.914 -0.282 0.000 2.261 24 V HA -0.275 3.842 4.120 -0.005 0.000 0.246 24 V C 2.369 178.261 176.094 -0.337 0.000 1.047 24 V CA 1.572 63.639 62.300 -0.388 0.000 1.015 24 V CB -0.508 30.872 31.823 -0.737 0.000 0.642 24 V HN 0.261 nan 8.190 nan 0.000 0.446 25 L N -0.009 120.977 121.223 -0.395 0.000 2.012 25 L HA -0.236 4.102 4.340 -0.005 0.000 0.210 25 L C 2.234 178.887 176.870 -0.362 0.000 1.073 25 L CA 2.228 56.701 54.840 -0.612 0.000 0.748 25 L CB -0.914 40.727 42.059 -0.696 0.000 0.891 25 L HN 0.442 nan 8.230 nan 0.000 0.431 26 N N -0.271 118.327 118.700 -0.170 0.000 2.309 26 N HA -0.127 4.610 4.740 -0.005 0.000 0.182 26 N C 1.882 177.383 175.510 -0.015 0.000 1.018 26 N CA 0.824 53.852 53.050 -0.037 0.000 0.876 26 N CB -0.078 38.394 38.487 -0.026 0.000 0.972 26 N HN 0.334 nan 8.380 nan 0.000 0.434 27 A N 1.122 123.905 122.820 -0.061 0.000 1.897 27 A HA -0.022 4.296 4.320 -0.005 0.000 0.215 27 A C 2.079 179.674 177.584 0.017 0.000 1.181 27 A CA 0.697 52.716 52.037 -0.030 0.000 0.620 27 A CB -0.410 18.547 19.000 -0.072 0.000 0.821 27 A HN 0.144 nan 8.150 nan 0.000 0.443 28 I N -0.171 120.394 120.570 -0.010 0.000 2.179 28 I HA -0.247 3.921 4.170 -0.005 0.000 0.242 28 I C 2.708 178.951 176.117 0.210 0.000 1.088 28 I CA 1.534 62.891 61.300 0.096 0.000 1.357 28 I CB -0.395 37.632 38.000 0.045 0.000 1.051 28 I HN 0.228 nan 8.210 nan 0.000 0.409 29 S N 0.757 116.591 115.700 0.224 0.000 2.359 29 S HA -0.193 4.274 4.470 -0.005 0.000 0.224 29 S C 2.267 176.945 174.600 0.131 0.000 1.035 29 S CA 1.451 59.777 58.200 0.211 0.000 1.018 29 S CB -0.421 62.907 63.200 0.214 0.000 0.876 29 S HN 0.554 nan 8.310 nan 0.000 0.448 30 A N 1.514 124.393 122.820 0.098 0.000 1.902 30 A HA -0.120 4.197 4.320 -0.005 0.000 0.217 30 A C 2.116 179.748 177.584 0.080 0.000 1.181 30 A CA 1.757 53.835 52.037 0.069 0.000 0.623 30 A CB -0.510 18.517 19.000 0.046 0.000 0.818 30 A HN 0.306 nan 8.150 nan 0.000 0.443 31 R N -0.168 120.405 120.500 0.123 0.000 2.081 31 R HA -0.062 4.275 4.340 -0.005 0.000 0.235 31 R C 1.893 178.268 176.300 0.125 0.000 1.131 31 R CA 1.499 57.696 56.100 0.163 0.000 0.960 31 R CB -0.470 30.015 30.300 0.309 0.000 0.856 31 R HN 0.521 nan 8.270 nan 0.000 0.436 32 I N 0.070 120.740 120.570 0.167 0.000 2.142 32 I HA -0.229 3.938 4.170 -0.005 0.000 0.240 32 I C 1.845 177.981 176.117 0.032 0.000 1.078 32 I CA 1.758 63.120 61.300 0.103 0.000 1.343 32 I CB -1.542 36.573 38.000 0.192 0.000 1.046 32 I HN 0.184 nan 8.210 nan 0.000 0.405 33 T N 0.940 115.524 114.554 0.050 0.000 2.737 33 T HA -0.245 4.102 4.350 -0.005 0.000 0.269 33 T C 1.821 176.518 174.700 -0.004 0.000 1.040 33 T CA 1.301 63.416 62.100 0.024 0.000 1.142 33 T CB -0.325 68.562 68.868 0.031 0.000 0.861 33 T HN 0.429 nan 8.240 nan 0.000 0.456 34 Q N 0.176 119.970 119.800 -0.010 0.000 2.291 34 Q HA 0.056 4.393 4.340 -0.005 0.000 0.206 34 Q C 2.076 178.032 176.000 -0.072 0.000 0.976 34 Q CA 0.962 56.745 55.803 -0.032 0.000 0.875 34 Q CB -0.340 28.384 28.738 -0.024 0.000 0.927 34 Q HN 0.580 nan 8.270 nan 0.000 0.450 35 M N -0.975 118.559 119.600 -0.110 0.000 2.562 35 M HA 0.074 4.552 4.480 -0.005 0.000 0.257 35 M C 0.934 177.182 176.300 -0.088 0.000 1.099 35 M CA 0.717 55.916 55.300 -0.169 0.000 1.099 35 M CB 0.271 32.688 32.600 -0.304 0.000 1.427 35 M HN 0.307 nan 8.290 nan 0.000 0.489 36 G N 1.267 110.038 108.800 -0.048 0.000 2.272 36 G HA2 -0.127 3.830 3.960 -0.005 0.000 0.280 36 G HA3 -0.127 3.830 3.960 -0.005 0.000 0.280 36 G C 0.640 175.537 174.900 -0.005 0.000 1.067 36 G CA 0.255 45.342 45.100 -0.021 0.000 0.902 36 G HN 0.893 nan 8.290 nan 0.000 0.500 37 G N -1.731 107.068 108.800 -0.002 0.000 2.225 37 G HA2 -0.137 3.820 3.960 -0.005 0.000 0.264 37 G HA3 -0.137 3.820 3.960 -0.005 0.000 0.264 37 G C 0.742 175.639 174.900 -0.005 0.000 1.060 37 G CA 0.773 45.877 45.100 0.006 0.000 0.833 37 G HN 1.663 nan 8.290 nan 0.000 0.498 38 F N 0.343 120.162 119.950 -0.219 0.000 2.163 38 F HA 0.406 4.930 4.527 -0.005 0.000 0.297 38 F C 1.323 176.987 175.800 -0.227 0.000 1.094 38 F CA 0.192 58.016 58.000 -0.294 0.000 1.290 38 F CB -0.027 38.668 39.000 -0.509 0.000 1.017 38 F HN 0.108 nan 8.300 nan 0.000 0.483 39 F N 1.243 121.133 119.950 -0.099 0.000 2.471 39 F HA 0.398 4.923 4.527 -0.003 0.000 0.353 39 F C 0.847 176.536 175.800 -0.185 0.000 1.113 39 F CA -0.766 57.126 58.000 -0.181 0.000 1.262 39 F CB -0.281 38.703 39.000 -0.026 0.000 1.146 39 F HN 0.002 nan 8.300 nan 0.000 0.578 40 A N 3.532 126.373 122.820 0.035 0.000 2.286 40 A HA 0.306 4.623 4.320 -0.005 0.000 0.286 40 A C 1.580 179.167 177.584 0.005 0.000 1.097 40 A CA -0.580 51.443 52.037 -0.022 0.000 0.821 40 A CB 0.434 19.398 19.000 -0.060 0.000 1.076 40 A HN 0.933 nan 8.150 nan 0.000 0.490 41 K N 0.789 121.184 120.400 -0.009 0.000 2.090 41 K HA -0.248 4.069 4.320 -0.005 0.000 0.218 41 K C 1.218 177.808 176.600 -0.017 0.000 1.055 41 K CA 2.355 58.636 56.287 -0.009 0.000 0.941 41 K CB -0.383 32.110 32.500 -0.012 0.000 0.722 41 K HN 0.797 nan 8.250 nan 0.000 0.458 42 G N 0.394 109.181 108.800 -0.021 0.000 3.575 42 G HA2 0.042 4.000 3.960 -0.005 0.000 0.273 42 G HA3 0.042 4.000 3.960 -0.005 0.000 0.273 42 G C -0.872 174.004 174.900 -0.041 0.000 1.053 42 G CA -0.391 44.693 45.100 -0.028 0.000 0.803 42 G HN 0.245 nan 8.290 nan 0.000 0.528 43 D N 1.211 121.580 120.400 -0.053 0.000 2.525 43 D HA 0.129 4.766 4.640 -0.005 0.000 0.235 43 D C 0.711 176.937 176.300 -0.124 0.000 1.137 43 D CA 0.758 54.714 54.000 -0.074 0.000 0.868 43 D CB 0.959 41.714 40.800 -0.074 0.000 1.180 43 D HN 0.193 nan 8.370 nan 0.000 0.465 44 R N 1.341 121.798 120.500 -0.071 0.000 2.668 44 R HA 0.754 5.092 4.340 -0.005 0.000 0.279 44 R C -0.016 176.260 176.300 -0.040 0.000 0.976 44 R CA -0.810 55.256 56.100 -0.057 0.000 0.978 44 R CB 1.487 31.777 30.300 -0.017 0.000 1.133 44 R HN 0.488 nan 8.270 nan 0.000 0.484 45 I N -2.797 117.756 120.570 -0.028 0.000 2.994 45 I HA 0.568 4.736 4.170 -0.005 0.000 0.306 45 I C -0.800 175.329 176.117 0.020 0.000 1.195 45 I CA -0.912 60.403 61.300 0.025 0.000 1.001 45 I CB 2.675 40.709 38.000 0.057 0.000 1.244 45 I HN 0.343 nan 8.210 nan 0.000 0.437 46 S N 2.973 118.692 115.700 0.032 0.000 2.617 46 S HA 0.741 5.208 4.470 -0.005 0.000 0.283 46 S C -0.689 173.907 174.600 -0.008 0.000 1.189 46 S CA -0.569 57.638 58.200 0.013 0.000 1.036 46 S CB 1.695 64.906 63.200 0.018 0.000 1.014 46 S HN 0.546 nan 8.310 nan 0.000 0.522 47 L N 2.663 123.876 121.223 -0.016 0.000 2.365 47 L HA 0.744 5.082 4.340 -0.005 0.000 0.273 47 L C -0.960 175.893 176.870 -0.027 0.000 1.000 47 L CA -0.372 54.445 54.840 -0.037 0.000 0.819 47 L CB 1.520 43.562 42.059 -0.028 0.000 1.284 47 L HN 0.790 nan 8.230 nan 0.000 0.418 48 M N 6.040 125.616 119.600 -0.041 0.000 2.224 48 M HA 0.556 5.033 4.480 -0.005 0.000 0.281 48 M C -1.969 174.324 176.300 -0.012 0.000 1.025 48 M CA -0.319 54.965 55.300 -0.026 0.000 0.954 48 M CB 1.507 34.086 32.600 -0.035 0.000 1.639 48 M HN 0.572 nan 8.290 nan 0.000 0.461 49 I N 3.506 124.095 120.570 0.032 0.000 2.389 49 I HA 0.338 4.505 4.170 -0.005 0.000 0.288 49 I C -0.049 176.138 176.117 0.117 0.000 0.999 49 I CA -0.708 60.647 61.300 0.091 0.000 1.129 49 I CB 1.901 40.001 38.000 0.167 0.000 1.288 49 I HN 0.671 nan 8.210 nan 0.000 0.444 50 E N 5.157 125.425 120.200 0.114 0.000 2.413 50 E HA -0.036 4.312 4.350 -0.005 0.000 0.263 50 E C 0.329 177.041 176.600 0.186 0.000 1.015 50 E CA 0.296 56.759 56.400 0.106 0.000 0.916 50 E CB 0.284 30.037 29.700 0.087 0.000 0.947 50 E HN 0.642 nan 8.360 nan 0.000 0.440 51 N N 1.865 120.656 118.700 0.152 0.000 2.714 51 N HA -0.245 4.492 4.740 -0.005 0.000 0.253 51 N C 1.000 176.638 175.510 0.212 0.000 1.024 51 N CA 0.106 53.250 53.050 0.157 0.000 0.726 51 N CB -0.397 38.111 38.487 0.036 0.000 0.908 51 N HN 0.601 nan 8.380 nan 0.000 0.542 52 H N 0.130 119.224 119.070 0.040 0.000 2.321 52 H HA -0.162 4.391 4.556 -0.005 0.000 0.295 52 H C 1.470 176.790 175.328 -0.013 0.000 1.102 52 H CA 2.000 58.081 56.048 0.056 0.000 1.266 52 H CB -0.731 29.056 29.762 0.042 0.000 1.363 52 H HN 0.413 nan 8.280 nan 0.000 0.492 53 N N 1.312 119.686 118.700 -0.542 0.000 2.132 53 N HA -0.170 4.568 4.740 -0.005 0.000 0.191 53 N C 1.849 177.188 175.510 -0.286 0.000 1.015 53 N CA 1.521 54.295 53.050 -0.461 0.000 0.864 53 N CB -0.260 37.974 38.487 -0.421 0.000 1.006 53 N HN 0.605 nan 8.380 nan 0.000 0.430 54 K N 0.092 120.286 120.400 -0.344 0.000 2.366 54 K HA -0.057 4.261 4.320 -0.005 0.000 0.198 54 K C 0.402 176.665 176.600 -0.563 0.000 1.044 54 K CA 0.856 56.852 56.287 -0.485 0.000 0.973 54 K CB 0.180 32.286 32.500 -0.657 0.000 0.767 54 K HN 0.322 nan 8.250 nan 0.000 0.475 55 H N -0.956 118.052 119.070 -0.104 0.000 3.058 55 H HA 0.088 4.641 4.556 -0.005 0.000 0.266 55 H C 1.717 177.054 175.328 0.015 0.000 1.135 55 H CA 0.591 56.607 56.048 -0.053 0.000 1.174 55 H CB 0.759 30.507 29.762 -0.022 0.000 1.581 55 H HN 0.219 nan 8.280 nan 0.000 0.553 56 S N 1.304 117.042 115.700 0.063 0.000 2.407 56 S HA -0.309 4.159 4.470 -0.005 0.000 0.235 56 S C 1.892 176.526 174.600 0.055 0.000 1.036 56 S CA 1.793 60.022 58.200 0.048 0.000 1.013 56 S CB -0.365 62.824 63.200 -0.019 0.000 0.820 56 S HN 0.665 nan 8.310 nan 0.000 0.476 57 Q N 0.489 120.319 119.800 0.050 0.000 2.472 57 Q HA 0.038 4.375 4.340 -0.005 0.000 0.208 57 Q C 0.424 176.467 176.000 0.072 0.000 0.958 57 Q CA 1.069 56.901 55.803 0.050 0.000 0.932 57 Q CB -0.202 28.556 28.738 0.034 0.000 1.007 57 Q HN 0.401 nan 8.270 nan 0.000 0.508 58 D N 0.630 121.094 120.400 0.107 0.000 2.350 58 D HA 0.145 4.782 4.640 -0.005 0.000 0.213 58 D C 1.521 177.864 176.300 0.073 0.000 1.031 58 D CA 0.025 54.090 54.000 0.109 0.000 0.861 58 D CB 0.181 41.096 40.800 0.192 0.000 0.926 58 D HN 0.304 nan 8.370 nan 0.000 0.520 59 I N 1.530 122.143 120.570 0.072 0.000 2.118 59 I HA -0.234 3.933 4.170 -0.005 0.000 0.241 59 I C -0.597 175.534 176.117 0.023 0.000 1.070 59 I CA 1.451 62.781 61.300 0.049 0.000 1.327 59 I CB -1.157 36.875 38.000 0.052 0.000 1.034 59 I HN 0.000 nan 8.210 nan 0.000 0.405 60 P HA -0.165 nan 4.420 nan 0.000 0.215 60 P C 1.497 178.785 177.300 -0.020 0.000 1.157 60 P CA 1.593 64.694 63.100 0.002 0.000 0.874 60 P CB -0.100 31.615 31.700 0.024 0.000 0.790 61 R N -1.003 119.498 120.500 0.002 0.000 2.115 61 R HA -0.010 4.327 4.340 -0.005 0.000 0.230 61 R C 2.291 178.594 176.300 0.005 0.000 1.111 61 R CA 1.063 57.165 56.100 0.003 0.000 0.976 61 R CB -0.728 29.579 30.300 0.012 0.000 0.870 61 R HN 0.267 nan 8.270 nan 0.000 0.445 62 I N -0.051 120.511 120.570 -0.013 0.000 2.286 62 I HA -0.203 3.964 4.170 -0.005 0.000 0.245 62 I C 2.147 178.268 176.117 0.007 0.000 1.104 62 I CA 0.835 62.120 61.300 -0.026 0.000 1.397 62 I CB -0.077 37.890 38.000 -0.055 0.000 1.072 62 I HN -0.063 nan 8.210 nan 0.000 0.417 63 V N 0.080 119.987 119.914 -0.012 0.000 2.358 63 V HA -0.247 3.870 4.120 -0.005 0.000 0.246 63 V C 2.503 178.569 176.094 -0.045 0.000 1.047 63 V CA 2.058 64.343 62.300 -0.025 0.000 1.035 63 V CB -0.492 31.311 31.823 -0.034 0.000 0.658 63 V HN 0.360 nan 8.190 nan 0.000 0.452 64 S N -1.468 114.186 115.700 -0.077 0.000 2.368 64 S HA -0.205 4.263 4.470 -0.005 0.000 0.224 64 S C 1.988 176.570 174.600 -0.031 0.000 1.029 64 S CA 1.212 59.339 58.200 -0.121 0.000 0.988 64 S CB -0.493 62.597 63.200 -0.183 0.000 0.838 64 S HN 0.701 nan 8.310 nan 0.000 0.462 65 H N 0.797 119.828 119.070 -0.066 0.000 2.353 65 H HA -0.074 4.479 4.556 -0.005 0.000 0.298 65 H C 1.988 177.301 175.328 -0.026 0.000 1.103 65 H CA 1.325 57.350 56.048 -0.039 0.000 1.293 65 H CB -0.245 29.494 29.762 -0.038 0.000 1.372 65 H HN 0.206 nan 8.280 nan 0.000 0.501 66 L N 1.137 122.412 121.223 0.086 0.000 2.083 66 L HA -0.117 4.220 4.340 -0.005 0.000 0.209 66 L C 2.829 179.680 176.870 -0.031 0.000 1.083 66 L CA 1.393 56.257 54.840 0.040 0.000 0.752 66 L CB -0.769 41.310 42.059 0.033 0.000 0.899 66 L HN 0.176 nan 8.230 nan 0.000 0.433 67 R N -0.713 119.758 120.500 -0.047 0.000 2.092 67 R HA -0.091 4.246 4.340 -0.005 0.000 0.231 67 R C 1.851 178.116 176.300 -0.058 0.000 1.119 67 R CA 1.395 57.464 56.100 -0.052 0.000 0.970 67 R CB -0.330 29.937 30.300 -0.055 0.000 0.864 67 R HN 0.526 nan 8.270 nan 0.000 0.440 68 N N 0.156 118.804 118.700 -0.086 0.000 2.573 68 N HA -0.088 4.649 4.740 -0.005 0.000 0.187 68 N C 0.856 176.301 175.510 -0.108 0.000 1.107 68 N CA 0.455 53.446 53.050 -0.100 0.000 0.918 68 N CB 0.163 38.565 38.487 -0.142 0.000 0.966 68 N HN 0.182 nan 8.380 nan 0.000 0.448 69 L N -1.162 120.002 121.223 -0.099 0.000 2.766 69 L HA 0.284 4.622 4.340 -0.005 0.000 0.242 69 L C 1.175 178.035 176.870 -0.016 0.000 1.136 69 L CA -0.104 54.702 54.840 -0.057 0.000 0.933 69 L CB 0.599 42.633 42.059 -0.042 0.000 1.241 69 L HN 0.158 nan 8.230 nan 0.000 0.522 70 G N 0.362 109.142 108.800 -0.033 0.000 2.176 70 G HA2 -0.227 3.730 3.960 -0.005 0.000 0.232 70 G HA3 -0.227 3.730 3.960 -0.005 0.000 0.232 70 G C -0.236 174.620 174.900 -0.074 0.000 0.986 70 G CA -0.410 44.671 45.100 -0.031 0.000 0.643 70 G HN 0.086 nan 8.290 nan 0.000 0.522 71 L N 0.855 122.018 121.223 -0.101 0.000 2.295 71 L HA 0.764 5.101 4.340 -0.005 0.000 0.285 71 L C 0.130 176.939 176.870 -0.102 0.000 1.035 71 L CA -0.979 53.759 54.840 -0.171 0.000 0.806 71 L CB 1.762 43.685 42.059 -0.226 0.000 1.214 71 L HN 0.192 nan 8.230 nan 0.000 0.426 72 E N 1.735 121.876 120.200 -0.098 0.000 2.156 72 E HA 0.403 4.750 4.350 -0.005 0.000 0.279 72 E C -1.166 175.406 176.600 -0.047 0.000 0.965 72 E CA -0.441 55.926 56.400 -0.055 0.000 0.789 72 E CB 1.421 31.098 29.700 -0.038 0.000 1.098 72 E HN 0.279 nan 8.360 nan 0.000 0.397 73 V N 4.899 124.796 119.914 -0.029 0.000 2.408 73 V HA 0.070 4.187 4.120 -0.005 0.000 0.267 73 V C 1.276 177.366 176.094 -0.007 0.000 1.047 73 V CA 0.683 62.973 62.300 -0.017 0.000 0.937 73 V CB 0.826 32.642 31.823 -0.013 0.000 0.999 73 V HN 0.887 nan 8.190 nan 0.000 0.472 74 S N 3.855 119.554 115.700 -0.003 0.000 2.458 74 S HA 0.067 4.534 4.470 -0.005 0.000 0.223 74 S C 0.495 175.101 174.600 0.010 0.000 1.019 74 S CA 0.164 58.367 58.200 0.005 0.000 0.937 74 S CB 0.052 63.256 63.200 0.007 0.000 0.788 74 S HN 0.890 nan 8.310 nan 0.000 0.511 75 Q N -0.676 119.130 119.800 0.009 0.000 2.578 75 Q HA 0.614 4.952 4.340 -0.005 0.000 0.284 75 Q C -1.830 174.176 176.000 0.010 0.000 0.960 75 Q CA -0.979 54.832 55.803 0.012 0.000 0.809 75 Q CB 0.936 29.682 28.738 0.013 0.000 1.462 75 Q HN 0.290 nan 8.270 nan 0.000 0.392 76 I N 2.251 122.830 120.570 0.015 0.000 2.378 76 I HA 0.404 4.571 4.170 -0.005 0.000 0.291 76 I C -0.728 175.396 176.117 0.011 0.000 0.992 76 I CA -0.995 60.315 61.300 0.016 0.000 1.154 76 I CB 1.417 39.436 38.000 0.032 0.000 1.315 76 I HN 0.473 nan 8.210 nan 0.000 0.448 77 L N 6.737 127.959 121.223 -0.002 0.000 2.317 77 L HA 0.569 4.906 4.340 -0.005 0.000 0.281 77 L C -0.568 176.274 176.870 -0.047 0.000 1.024 77 L CA -0.935 53.894 54.840 -0.017 0.000 0.810 77 L CB 1.967 44.015 42.059 -0.018 0.000 1.240 77 L HN 0.255 nan 8.230 nan 0.000 0.427 78 V N 2.288 122.156 119.914 -0.076 0.000 2.398 78 V HA 0.929 5.046 4.120 -0.005 0.000 0.286 78 V C 0.480 176.485 176.094 -0.148 0.000 1.026 78 V CA 0.027 62.215 62.300 -0.187 0.000 0.868 78 V CB 1.007 32.697 31.823 -0.222 0.000 0.982 78 V HN 1.047 nan 8.190 nan 0.000 0.443 79 G N 3.663 112.365 108.800 -0.162 0.000 2.404 79 G HA2 0.568 4.525 3.960 -0.005 0.000 0.253 79 G HA3 0.568 4.525 3.960 -0.005 0.000 0.253 79 G C -0.764 174.091 174.900 -0.075 0.000 1.253 79 G CA 0.192 45.233 45.100 -0.098 0.000 0.917 79 G HN 1.321 nan 8.290 nan 0.000 0.480 80 S N -1.766 113.907 115.700 -0.044 0.000 2.643 80 S HA 0.810 5.277 4.470 -0.005 0.000 0.270 80 S C -0.395 174.194 174.600 -0.018 0.000 1.166 80 S CA 0.399 58.582 58.200 -0.029 0.000 0.815 80 S CB 1.245 64.431 63.200 -0.023 0.000 1.139 80 S HN 1.998 nan 8.310 nan 0.000 0.472 81 T N -0.708 113.839 114.554 -0.011 0.000 2.934 81 T HA 0.684 5.031 4.350 -0.005 0.000 0.283 81 T C -0.016 174.681 174.700 -0.004 0.000 1.005 81 T CA -0.757 61.339 62.100 -0.007 0.000 1.041 81 T CB 0.989 69.855 68.868 -0.004 0.000 1.042 81 T HN 0.713 nan 8.240 nan 0.000 0.505 82 V N 2.868 122.781 119.914 -0.002 0.000 2.583 82 V HA 0.105 4.223 4.120 -0.005 0.000 0.287 82 V C 1.800 177.895 176.094 0.000 0.000 1.051 82 V CA -0.160 62.139 62.300 -0.001 0.000 1.010 82 V CB 0.462 32.285 31.823 0.000 0.000 0.988 82 V HN 1.022 nan 8.190 nan 0.000 0.478 83 E N 3.852 124.052 120.200 0.000 0.000 2.110 83 E HA -0.276 4.071 4.350 -0.005 0.000 0.225 83 E C 1.830 178.431 176.600 0.002 0.000 1.063 83 E CA 1.895 58.295 56.400 0.001 0.000 0.906 83 E CB -0.148 29.553 29.700 0.001 0.000 0.795 83 E HN 0.938 nan 8.360 nan 0.000 0.479 84 G N -0.394 108.407 108.800 0.002 0.000 3.284 84 G HA2 0.033 3.991 3.960 -0.005 0.000 0.236 84 G HA3 0.033 3.991 3.960 -0.005 0.000 0.236 84 G C 0.168 175.069 174.900 0.002 0.000 1.158 84 G CA -0.192 44.909 45.100 0.002 0.000 0.774 84 G HN 0.028 nan 8.290 nan 0.000 0.545 85 K N 0.589 120.991 120.400 0.003 0.000 3.262 85 K HA 0.184 4.502 4.320 -0.005 0.000 0.166 85 K C -0.023 176.579 176.600 0.004 0.000 1.091 85 K CA -0.211 56.078 56.287 0.003 0.000 0.798 85 K CB 1.131 33.633 32.500 0.003 0.000 0.953 85 K HN -0.078 nan 8.250 nan 0.000 0.588 86 E N 0.472 120.674 120.200 0.004 0.000 2.396 86 E HA -0.143 4.204 4.350 -0.005 0.000 0.200 86 E C 0.991 177.596 176.600 0.007 0.000 1.023 86 E CA 0.861 57.264 56.400 0.004 0.000 0.857 86 E CB -0.055 29.647 29.700 0.004 0.000 0.775 86 E HN 0.291 nan 8.360 nan 0.000 0.525 87 N N 0.855 119.561 118.700 0.010 0.000 2.467 87 N HA -0.039 4.698 4.740 -0.005 0.000 0.184 87 N C -0.565 174.953 175.510 0.013 0.000 1.106 87 N CA 0.492 53.551 53.050 0.015 0.000 0.892 87 N CB 0.327 38.823 38.487 0.016 0.000 0.969 87 N HN 0.155 nan 8.380 nan 0.000 0.454 88 D N 0.925 121.330 120.400 0.009 0.000 2.303 88 D HA 0.290 4.927 4.640 -0.005 0.000 0.236 88 D C 0.180 176.482 176.300 0.004 0.000 1.068 88 D CA -0.206 53.799 54.000 0.007 0.000 0.830 88 D CB 2.051 42.854 40.800 0.005 0.000 1.109 88 D HN -0.050 nan 8.370 nan 0.000 0.496 89 L N 1.657 122.882 121.223 0.003 0.000 2.331 89 L HA 0.359 4.696 4.340 -0.005 0.000 0.275 89 L C 0.629 177.496 176.870 -0.005 0.000 1.022 89 L CA -0.862 53.976 54.840 -0.003 0.000 0.812 89 L CB 1.737 43.794 42.059 -0.003 0.000 1.257 89 L HN 0.084 nan 8.230 nan 0.000 0.435 90 K N 3.202 123.595 120.400 -0.011 0.000 2.357 90 K HA 0.297 4.614 4.320 -0.005 0.000 0.251 90 K C -1.446 175.141 176.600 -0.021 0.000 1.069 90 K CA -0.370 55.908 56.287 -0.013 0.000 0.994 90 K CB 0.954 33.446 32.500 -0.014 0.000 1.411 90 K HN 0.371 nan 8.250 nan 0.000 0.450 91 V N 6.274 126.178 119.914 -0.017 0.000 2.353 91 V HA 0.056 4.173 4.120 -0.005 0.000 0.264 91 V C 1.322 177.403 176.094 -0.022 0.000 1.049 91 V CA -0.254 62.033 62.300 -0.023 0.000 0.896 91 V CB 0.861 32.676 31.823 -0.014 0.000 1.025 91 V HN 0.789 nan 8.190 nan 0.000 0.475 92 Q N 3.253 123.033 119.800 -0.033 0.000 2.392 92 Q HA 0.264 4.601 4.340 -0.005 0.000 0.203 92 Q C 0.619 176.607 176.000 -0.019 0.000 0.917 92 Q CA 0.280 56.068 55.803 -0.024 0.000 0.939 92 Q CB 0.801 29.522 28.738 -0.029 0.000 1.063 92 Q HN 0.574 nan 8.270 nan 0.000 0.516 93 S N -0.182 115.503 115.700 -0.025 0.000 2.586 93 S HA 0.515 4.982 4.470 -0.005 0.000 0.277 93 S C -1.896 172.699 174.600 -0.008 0.000 1.131 93 S CA -1.003 57.191 58.200 -0.010 0.000 0.848 93 S CB 1.411 64.611 63.200 -0.000 0.000 1.091 93 S HN 0.535 nan 8.310 nan 0.000 0.453 94 R N 0.730 121.234 120.500 0.006 0.000 2.764 94 R HA 0.801 5.138 4.340 -0.005 0.000 0.270 94 R C -1.689 174.623 176.300 0.019 0.000 1.014 94 R CA -0.822 55.283 56.100 0.009 0.000 0.904 94 R CB 1.441 31.745 30.300 0.007 0.000 1.236 94 R HN 0.577 nan 8.270 nan 0.000 0.466 95 T N 0.642 115.209 114.554 0.021 0.000 3.237 95 T HA 0.252 4.599 4.350 -0.005 0.000 0.319 95 T C -0.739 173.974 174.700 0.022 0.000 1.037 95 T CA -0.369 61.745 62.100 0.024 0.000 1.048 95 T CB 1.268 70.155 68.868 0.032 0.000 1.081 95 T HN 0.752 nan 8.240 nan 0.000 0.455 96 T N 1.902 116.468 114.554 0.020 0.000 2.919 96 T HA 0.618 4.965 4.350 -0.005 0.000 0.302 96 T C 0.036 174.748 174.700 0.020 0.000 1.031 96 T CA -0.517 61.594 62.100 0.019 0.000 1.127 96 T CB 0.775 69.653 68.868 0.018 0.000 0.952 96 T HN 0.437 nan 8.240 nan 0.000 0.540 97 V N 2.986 122.911 119.914 0.019 0.000 2.555 97 V HA 0.407 4.525 4.120 -0.005 0.000 0.302 97 V C 0.077 176.183 176.094 0.021 0.000 1.038 97 V CA -1.030 61.282 62.300 0.021 0.000 0.887 97 V CB 1.789 33.622 31.823 0.017 0.000 0.991 97 V HN 0.905 nan 8.190 nan 0.000 0.434 98 E N 1.994 122.210 120.200 0.026 0.000 2.343 98 E HA 0.266 4.613 4.350 -0.005 0.000 0.269 98 E C 0.094 176.712 176.600 0.030 0.000 1.047 98 E CA -0.169 56.247 56.400 0.027 0.000 0.874 98 E CB 1.541 31.259 29.700 0.031 0.000 1.033 98 E HN 0.730 nan 8.360 nan 0.000 0.409 99 S N 0.790 116.506 115.700 0.027 0.000 2.642 99 S HA 0.348 4.815 4.470 -0.005 0.000 0.309 99 S C 0.187 174.811 174.600 0.041 0.000 1.125 99 S CA -0.732 57.485 58.200 0.028 0.000 1.055 99 S CB -0.186 63.024 63.200 0.016 0.000 1.157 99 S HN 0.490 nan 8.310 nan 0.000 0.513 100 T N 0.038 114.630 114.554 0.064 0.000 2.864 100 T HA 0.893 5.240 4.350 -0.005 0.000 0.289 100 T C 0.304 175.084 174.700 0.133 0.000 1.082 100 T CA -0.467 61.678 62.100 0.075 0.000 1.009 100 T CB 1.407 70.314 68.868 0.065 0.000 1.234 100 T HN 0.664 nan 8.240 nan 0.000 0.526 101 G N -0.331 108.527 108.800 0.097 0.000 3.107 101 G HA2 0.477 4.434 3.960 -0.005 0.000 0.232 101 G HA3 0.477 4.434 3.960 -0.005 0.000 0.232 101 G C 0.640 175.393 174.900 -0.246 0.000 1.339 101 G CA -0.427 44.738 45.100 0.108 0.000 1.033 101 G HN 0.973 nan 8.290 nan 0.000 0.567 102 K N -1.366 118.727 120.400 -0.512 0.000 2.152 102 K HA -0.015 4.302 4.320 -0.005 0.000 0.206 102 K C 0.243 176.685 176.600 -0.263 0.000 1.048 102 K CA 1.063 56.980 56.287 -0.616 0.000 0.933 102 K CB -0.259 32.014 32.500 -0.378 0.000 0.721 102 K HN 0.085 nan 8.250 nan 0.000 0.447 103 V N 2.678 122.518 119.914 -0.124 0.000 2.409 103 V HA 0.341 4.458 4.120 -0.005 0.000 0.291 103 V C -0.455 175.648 176.094 0.016 0.000 1.020 103 V CA -0.734 61.551 62.300 -0.026 0.000 0.848 103 V CB 1.436 33.299 31.823 0.067 0.000 0.990 103 V HN 0.166 nan 8.190 nan 0.000 0.430 104 I N 4.985 125.566 120.570 0.018 0.000 2.355 104 I HA 0.424 4.591 4.170 -0.005 0.000 0.288 104 I C 0.323 176.508 176.117 0.113 0.000 0.999 104 I CA -0.494 60.833 61.300 0.045 0.000 1.163 104 I CB 1.557 39.566 38.000 0.015 0.000 1.316 104 I HN 0.530 nan 8.210 nan 0.000 0.454 105 K N 7.992 128.465 120.400 0.121 0.000 3.000 105 K HA 0.346 4.663 4.320 -0.005 0.000 0.239 105 K C -0.362 176.298 176.600 0.100 0.000 1.269 105 K CA -0.343 56.034 56.287 0.149 0.000 1.220 105 K CB 0.208 32.767 32.500 0.097 0.000 1.645 105 K HN 0.639 nan 8.250 nan 0.000 0.423 106 R N -1.569 118.986 120.500 0.092 0.000 2.789 106 R HA 0.253 4.590 4.340 -0.005 0.000 0.279 106 R C -1.557 174.778 176.300 0.058 0.000 1.010 106 R CA -1.089 55.051 56.100 0.066 0.000 0.855 106 R CB 0.312 30.640 30.300 0.048 0.000 1.312 106 R HN -0.115 nan 8.270 nan 0.000 0.479 107 N N 0.522 119.249 118.700 0.045 0.000 2.518 107 N HA 0.323 5.060 4.740 -0.005 0.000 0.283 107 N C -0.449 175.079 175.510 0.030 0.000 1.119 107 N CA -0.213 52.859 53.050 0.037 0.000 0.983 107 N CB 1.044 39.550 38.487 0.032 0.000 1.139 107 N HN 0.397 nan 8.380 nan 0.000 0.465 108 I N 2.743 123.328 120.570 0.025 0.000 2.282 108 I HA 0.180 4.347 4.170 -0.005 0.000 0.290 108 I C 0.933 177.063 176.117 0.020 0.000 1.090 108 I CA -0.408 60.905 61.300 0.022 0.000 1.231 108 I CB 0.272 38.283 38.000 0.019 0.000 1.434 108 I HN 0.166 nan 8.210 nan 0.000 0.487 109 R N 2.939 123.451 120.500 0.021 0.000 2.863 109 R HA 0.133 4.470 4.340 -0.005 0.000 0.273 109 R C 0.575 176.886 176.300 0.018 0.000 1.057 109 R CA -0.314 55.797 56.100 0.019 0.000 1.191 109 R CB 0.404 30.715 30.300 0.018 0.000 1.104 109 R HN 0.511 nan 8.270 nan 0.000 0.519 110 S N -0.271 115.439 115.700 0.017 0.000 2.549 110 S HA 0.237 4.705 4.470 -0.005 0.000 0.286 110 S C 1.235 175.845 174.600 0.017 0.000 1.314 110 S CA 0.941 59.151 58.200 0.017 0.000 1.062 110 S CB 0.322 63.531 63.200 0.016 0.000 0.865 110 S HN 0.779 nan 8.310 nan 0.000 0.498 111 G N 3.594 112.405 108.800 0.018 0.000 2.268 111 G HA2 -0.215 3.742 3.960 -0.005 0.000 0.240 111 G HA3 -0.215 3.742 3.960 -0.005 0.000 0.240 111 G C 0.029 174.941 174.900 0.020 0.000 1.010 111 G CA 0.268 45.379 45.100 0.018 0.000 0.618 111 G HN 0.746 nan 8.290 nan 0.000 0.516 112 Q N 0.574 120.386 119.800 0.020 0.000 2.306 112 Q HA 0.592 4.929 4.340 -0.005 0.000 0.241 112 Q C -0.628 175.386 176.000 0.023 0.000 0.948 112 Q CA 0.429 56.245 55.803 0.022 0.000 0.886 112 Q CB 1.172 29.924 28.738 0.022 0.000 1.227 112 Q HN 0.180 nan 8.270 nan 0.000 0.457 113 T N 1.226 115.795 114.554 0.025 0.000 2.890 113 T HA 0.327 4.674 4.350 -0.005 0.000 0.295 113 T C -0.788 173.932 174.700 0.033 0.000 0.993 113 T CA -0.496 61.621 62.100 0.028 0.000 0.979 113 T CB 1.088 69.973 68.868 0.028 0.000 0.967 113 T HN 0.237 nan 8.240 nan 0.000 0.441 114 V N 4.441 124.377 119.914 0.036 0.000 2.465 114 V HA 0.568 4.685 4.120 -0.005 0.000 0.279 114 V C -0.116 176.013 176.094 0.059 0.000 1.045 114 V CA -0.372 61.958 62.300 0.049 0.000 0.938 114 V CB 1.594 33.444 31.823 0.044 0.000 0.986 114 V HN 0.676 nan 8.190 nan 0.000 0.467 115 V N 4.843 124.802 119.914 0.074 0.000 2.709 115 V HA 0.641 4.758 4.120 -0.005 0.000 0.308 115 V C -0.661 175.499 176.094 0.110 0.000 1.062 115 V CA -0.590 61.752 62.300 0.069 0.000 0.901 115 V CB 1.928 33.768 31.823 0.028 0.000 1.003 115 V HN 0.920 nan 8.190 nan 0.000 0.425 116 H N 1.858 120.939 119.070 0.018 0.000 3.151 116 H HA 0.171 4.732 4.556 0.008 0.000 0.333 116 H C 0.477 175.818 175.328 0.021 0.000 1.093 116 H CA 0.329 56.387 56.048 0.017 0.000 1.342 116 H CB 2.564 32.333 29.762 0.011 0.000 1.983 116 H HN 0.679 nan 8.280 nan 0.000 0.503 117 S N 1.477 117.145 115.700 -0.052 0.000 2.607 117 S HA 0.131 4.598 4.470 -0.005 0.000 0.224 117 S C 0.994 175.664 174.600 0.117 0.000 0.969 117 S CA 0.504 58.724 58.200 0.035 0.000 0.927 117 S CB 0.498 63.692 63.200 -0.011 0.000 0.772 117 S HN 0.584 nan 8.310 nan 0.000 0.533 118 G N 0.464 109.416 108.800 0.254 0.000 3.122 118 G HA2 0.487 4.444 3.960 -0.005 0.000 0.180 118 G HA3 0.487 4.444 3.960 -0.005 0.000 0.180 118 G C -1.446 173.517 174.900 0.105 0.000 1.279 118 G CA -0.743 44.459 45.100 0.170 0.000 0.987 118 G HN 0.238 nan 8.290 nan 0.000 0.589 119 D N 0.285 120.706 120.400 0.035 0.000 2.304 119 D HA 0.388 5.025 4.640 -0.005 0.000 0.250 119 D C -0.281 175.979 176.300 -0.067 0.000 1.107 119 D CA 0.147 54.142 54.000 -0.009 0.000 0.885 119 D CB 2.161 42.947 40.800 -0.024 0.000 1.192 119 D HN -0.009 nan 8.370 nan 0.000 0.436 120 V N 3.433 123.310 119.914 -0.062 0.000 2.398 120 V HA 0.395 4.513 4.120 -0.005 0.000 0.286 120 V C 0.382 176.404 176.094 -0.120 0.000 1.026 120 V CA -0.697 61.540 62.300 -0.105 0.000 0.868 120 V CB 1.432 33.227 31.823 -0.047 0.000 0.982 120 V HN 0.362 nan 8.190 nan 0.000 0.443 121 I N 4.924 125.392 120.570 -0.170 0.000 2.418 121 I HA 0.451 4.619 4.170 -0.005 0.000 0.287 121 I C -0.738 175.189 176.117 -0.317 0.000 1.008 121 I CA -0.731 60.407 61.300 -0.270 0.000 1.104 121 I CB 2.107 39.910 38.000 -0.328 0.000 1.264 121 I HN 0.274 nan 8.210 nan 0.000 0.438 122 V N 6.848 126.571 119.914 -0.318 0.000 2.334 122 V HA 0.297 4.414 4.120 -0.005 0.000 0.281 122 V C -0.455 175.483 176.094 -0.260 0.000 1.016 122 V CA -0.433 61.741 62.300 -0.209 0.000 0.832 122 V CB 0.945 32.719 31.823 -0.081 0.000 0.999 122 V HN 0.407 nan 8.190 nan 0.000 0.439 123 F N 4.563 124.543 119.950 0.049 0.000 2.499 123 F HA 0.702 5.194 4.527 -0.058 0.000 0.353 123 F C 1.058 176.902 175.800 0.074 0.000 1.196 123 F CA 0.173 58.221 58.000 0.080 0.000 1.244 123 F CB 0.644 39.654 39.000 0.015 0.000 1.577 123 F HN 0.706 nan 8.300 nan 0.000 0.614 124 G N 1.529 110.435 108.800 0.177 0.000 2.344 124 G HA2 0.072 4.029 3.960 -0.005 0.000 0.282 124 G HA3 0.072 4.029 3.960 -0.005 0.000 0.282 124 G C -1.647 173.292 174.900 0.064 0.000 1.281 124 G CA -1.119 44.051 45.100 0.118 0.000 0.877 124 G HN 0.129 nan 8.290 nan 0.000 0.494 125 N N -0.820 117.906 118.700 0.044 0.000 2.443 125 N HA 0.585 5.322 4.740 -0.005 0.000 0.293 125 N C -0.827 174.694 175.510 0.018 0.000 1.159 125 N CA -0.377 52.687 53.050 0.024 0.000 0.904 125 N CB 2.390 40.889 38.487 0.019 0.000 1.214 125 N HN 0.346 nan 8.380 nan 0.000 0.513 126 V N 1.973 121.893 119.914 0.011 0.000 2.293 126 V HA 0.221 4.338 4.120 -0.005 0.000 0.275 126 V C 0.457 176.558 176.094 0.011 0.000 1.021 126 V CA -0.832 61.474 62.300 0.010 0.000 0.815 126 V CB -0.101 31.725 31.823 0.005 0.000 1.025 126 V HN 0.547 nan 8.190 nan 0.000 0.448 127 N N 3.523 122.231 118.700 0.014 0.000 2.340 127 N HA 0.093 4.830 4.740 -0.005 0.000 0.236 127 N C 1.060 176.578 175.510 0.014 0.000 1.296 127 N CA -0.370 52.688 53.050 0.013 0.000 0.896 127 N CB 1.054 39.550 38.487 0.015 0.000 1.127 127 N HN 0.517 nan 8.380 nan 0.000 0.442 128 K N 0.777 121.185 120.400 0.014 0.000 2.034 128 K HA -0.181 4.136 4.320 -0.005 0.000 0.214 128 K C 1.757 178.367 176.600 0.017 0.000 1.051 128 K CA 1.626 57.923 56.287 0.016 0.000 0.931 128 K CB -0.392 32.117 32.500 0.016 0.000 0.715 128 K HN 0.693 nan 8.250 nan 0.000 0.446 129 G N 0.362 109.172 108.800 0.017 0.000 3.124 129 G HA2 0.208 4.165 3.960 -0.005 0.000 0.212 129 G HA3 0.208 4.165 3.960 -0.005 0.000 0.212 129 G C 0.162 175.073 174.900 0.018 0.000 1.181 129 G CA 0.221 45.332 45.100 0.018 0.000 0.803 129 G HN 0.327 nan 8.290 nan 0.000 0.529 130 A N -0.297 122.533 122.820 0.017 0.000 2.242 130 A HA 0.808 5.125 4.320 -0.005 0.000 0.304 130 A C -0.113 177.481 177.584 0.017 0.000 1.100 130 A CA -0.563 51.485 52.037 0.018 0.000 0.860 130 A CB 1.094 20.104 19.000 0.017 0.000 1.168 130 A HN 0.279 nan 8.150 nan 0.000 0.503 131 E N -0.586 119.626 120.200 0.019 0.000 2.372 131 E HA 0.600 4.947 4.350 -0.005 0.000 0.279 131 E C -1.976 174.637 176.600 0.022 0.000 0.946 131 E CA -0.487 55.924 56.400 0.018 0.000 0.769 131 E CB 1.577 31.289 29.700 0.020 0.000 1.230 131 E HN 0.557 nan 8.360 nan 0.000 0.442 132 I N 4.078 124.661 120.570 0.021 0.000 2.498 132 I HA 0.359 4.527 4.170 -0.005 0.000 0.290 132 I C -0.932 175.203 176.117 0.030 0.000 1.032 132 I CA -0.825 60.491 61.300 0.027 0.000 1.073 132 I CB 1.612 39.625 38.000 0.021 0.000 1.251 132 I HN 0.375 nan 8.210 nan 0.000 0.426 133 L N 6.124 127.371 121.223 0.040 0.000 2.342 133 L HA 0.771 5.108 4.340 -0.005 0.000 0.276 133 L C -0.318 176.586 176.870 0.057 0.000 0.997 133 L CA -0.451 54.414 54.840 0.042 0.000 0.838 133 L CB 1.674 43.757 42.059 0.039 0.000 1.224 133 L HN 0.666 nan 8.230 nan 0.000 0.416 134 A N 1.629 124.483 122.820 0.056 0.000 2.371 134 A HA 0.661 4.978 4.320 -0.005 0.000 0.311 134 A C 0.845 178.468 177.584 0.064 0.000 1.068 134 A CA -0.143 51.937 52.037 0.073 0.000 0.744 134 A CB 1.645 20.684 19.000 0.066 0.000 1.239 134 A HN 0.806 nan 8.150 nan 0.000 0.435 135 G N 1.414 110.257 108.800 0.071 0.000 2.443 135 G HA2 0.297 4.255 3.960 -0.005 0.000 0.219 135 G HA3 0.297 4.255 3.960 -0.005 0.000 0.219 135 G C 0.756 175.690 174.900 0.057 0.000 1.131 135 G CA 1.354 46.490 45.100 0.060 0.000 0.775 135 G HN 1.191 nan 8.290 nan 0.000 0.547 136 G N -0.561 108.275 108.800 0.059 0.000 3.135 136 G HA2 0.492 4.449 3.960 -0.005 0.000 0.159 136 G HA3 0.492 4.449 3.960 -0.005 0.000 0.159 136 G C -0.234 174.688 174.900 0.036 0.000 1.244 136 G CA -0.038 45.088 45.100 0.044 0.000 0.965 136 G HN 0.207 nan 8.290 nan 0.000 0.599 137 S N -1.568 114.144 115.700 0.021 0.000 2.614 137 S HA 0.541 5.008 4.470 -0.005 0.000 0.265 137 S C -0.432 174.173 174.600 0.008 0.000 1.303 137 S CA -0.266 57.944 58.200 0.017 0.000 1.000 137 S CB 1.540 64.743 63.200 0.004 0.000 0.935 137 S HN 0.442 nan 8.310 nan 0.000 0.551 138 V N 1.965 121.885 119.914 0.010 0.000 2.577 138 V HA 0.486 4.603 4.120 -0.005 0.000 0.303 138 V C -0.881 175.207 176.094 -0.010 0.000 1.042 138 V CA -0.612 61.684 62.300 -0.006 0.000 0.872 138 V CB 1.797 33.622 31.823 0.004 0.000 0.998 138 V HN 0.617 nan 8.190 nan 0.000 0.423 139 V N 5.300 125.189 119.914 -0.041 0.000 2.443 139 V HA 0.458 4.575 4.120 -0.005 0.000 0.293 139 V C -0.429 175.622 176.094 -0.072 0.000 1.021 139 V CA -0.576 61.702 62.300 -0.037 0.000 0.848 139 V CB 2.165 33.964 31.823 -0.039 0.000 0.998 139 V HN 0.619 nan 8.190 nan 0.000 0.424 140 V N 5.578 125.471 119.914 -0.035 0.000 2.311 140 V HA 0.343 4.461 4.120 -0.005 0.000 0.275 140 V C -0.136 175.960 176.094 0.002 0.000 1.022 140 V CA -0.347 61.930 62.300 -0.039 0.000 0.830 140 V CB 1.165 32.973 31.823 -0.026 0.000 1.012 140 V HN 0.754 nan 8.190 nan 0.000 0.452 141 F N 5.239 125.084 119.950 -0.175 0.000 2.659 141 F HA 0.621 5.163 4.527 0.025 0.000 0.360 141 F C 0.991 176.787 175.800 -0.008 0.000 1.218 141 F CA 0.496 58.449 58.000 -0.079 0.000 1.317 141 F CB -0.201 38.779 39.000 -0.033 0.000 1.697 141 F HN 0.663 nan 8.300 nan 0.000 0.637 142 G N 1.662 110.407 108.800 -0.092 0.000 2.356 142 G HA2 0.106 4.063 3.960 -0.005 0.000 0.281 142 G HA3 0.106 4.063 3.960 -0.005 0.000 0.281 142 G C -1.484 173.380 174.900 -0.060 0.000 1.246 142 G CA -1.155 43.908 45.100 -0.063 0.000 0.889 142 G HN 0.113 nan 8.290 nan 0.000 0.486 143 K N 0.508 120.890 120.400 -0.030 0.000 2.276 143 K HA 0.634 4.951 4.320 -0.005 0.000 0.285 143 K C -0.119 176.474 176.600 -0.011 0.000 1.062 143 K CA -0.015 56.259 56.287 -0.022 0.000 0.918 143 K CB 0.942 33.434 32.500 -0.012 0.000 1.055 143 K HN 0.791 nan 8.250 nan 0.000 0.477 144 A N 5.358 128.171 122.820 -0.011 0.000 2.273 144 A HA 0.282 4.600 4.320 -0.005 0.000 0.320 144 A C -0.752 176.832 177.584 -0.000 0.000 1.358 144 A CA -0.601 51.433 52.037 -0.005 0.000 0.910 144 A CB 0.542 19.538 19.000 -0.006 0.000 1.159 144 A HN 0.838 nan 8.150 nan 0.000 0.526 145 Q N 1.013 120.815 119.800 0.004 0.000 2.814 145 Q HA 0.756 5.093 4.340 -0.005 0.000 0.283 145 Q C 0.509 176.514 176.000 0.008 0.000 1.071 145 Q CA -0.463 55.344 55.803 0.007 0.000 0.849 145 Q CB 1.647 30.391 28.738 0.009 0.000 1.437 145 Q HN 1.604 nan 8.270 nan 0.000 0.492 146 G N 0.988 109.795 108.800 0.012 0.000 2.693 146 G HA2 -0.211 3.746 3.960 -0.005 0.000 0.226 146 G HA3 -0.211 3.746 3.960 -0.005 0.000 0.226 146 G C -0.944 173.959 174.900 0.006 0.000 1.354 146 G CA -0.612 44.495 45.100 0.012 0.000 0.873 146 G HN 0.558 nan 8.290 nan 0.000 0.562 147 N N -0.124 118.580 118.700 0.006 0.000 2.430 147 N HA 0.656 5.393 4.740 -0.005 0.000 0.292 147 N C -0.226 175.283 175.510 -0.001 0.000 1.051 147 N CA -0.242 52.806 53.050 -0.004 0.000 0.917 147 N CB 1.490 39.976 38.487 -0.001 0.000 1.164 147 N HN 0.582 nan 8.380 nan 0.000 0.484 148 I N 1.885 122.451 120.570 -0.008 0.000 2.468 148 I HA 0.305 4.472 4.170 -0.005 0.000 0.284 148 I C -0.272 175.847 176.117 0.004 0.000 1.038 148 I CA -0.561 60.740 61.300 0.002 0.000 1.083 148 I CB 1.498 39.500 38.000 0.003 0.000 1.223 148 I HN 0.161 nan 8.210 nan 0.000 0.443 149 R N 5.181 125.689 120.500 0.014 0.000 2.288 149 R HA 0.807 5.144 4.340 -0.005 0.000 0.326 149 R C -0.625 175.695 176.300 0.033 0.000 0.959 149 R CA -0.439 55.674 56.100 0.020 0.000 0.834 149 R CB 2.123 32.434 30.300 0.018 0.000 1.157 149 R HN 0.676 nan 8.270 nan 0.000 0.470 150 A N 0.824 123.669 122.820 0.040 0.000 2.387 150 A HA 0.751 5.068 4.320 -0.005 0.000 0.298 150 A C 0.747 178.367 177.584 0.059 0.000 1.165 150 A CA -0.309 51.757 52.037 0.047 0.000 0.814 150 A CB 1.270 20.296 19.000 0.044 0.000 1.357 150 A HN 0.768 nan 8.150 nan 0.000 0.443 151 G N -0.935 107.900 108.800 0.059 0.000 2.179 151 G HA2 -0.216 3.741 3.960 -0.005 0.000 0.257 151 G HA3 -0.216 3.741 3.960 -0.005 0.000 0.257 151 G C 0.671 175.610 174.900 0.065 0.000 1.010 151 G CA 0.572 45.712 45.100 0.066 0.000 0.736 151 G HN 0.820 nan 8.290 nan 0.000 0.513 152 L N -0.614 120.642 121.223 0.056 0.000 2.265 152 L HA -0.062 4.275 4.340 -0.005 0.000 0.215 152 L C 2.269 179.169 176.870 0.051 0.000 1.117 152 L CA 2.207 57.077 54.840 0.051 0.000 0.782 152 L CB -0.310 41.777 42.059 0.046 0.000 0.914 152 L HN 0.666 nan 8.230 nan 0.000 0.441 153 N N -2.789 115.942 118.700 0.051 0.000 2.166 153 N HA -0.072 4.666 4.740 -0.005 0.000 0.222 153 N C 1.315 176.854 175.510 0.047 0.000 1.282 153 N CA -0.095 52.984 53.050 0.049 0.000 0.890 153 N CB -0.006 38.508 38.487 0.045 0.000 1.114 153 N HN 0.162 nan 8.380 nan 0.000 0.494 154 E N 0.782 121.011 120.200 0.048 0.000 2.060 154 E HA 0.242 4.590 4.350 -0.005 0.000 0.189 154 E C 0.616 177.246 176.600 0.050 0.000 0.974 154 E CA 0.923 57.349 56.400 0.044 0.000 0.808 154 E CB 0.076 29.799 29.700 0.039 0.000 0.768 154 E HN 0.339 nan 8.360 nan 0.000 0.453 155 G N -1.489 107.349 108.800 0.064 0.000 2.316 155 G HA2 -0.103 3.854 3.960 -0.005 0.000 0.349 155 G HA3 -0.103 3.854 3.960 -0.005 0.000 0.349 155 G C 0.482 175.444 174.900 0.104 0.000 1.274 155 G CA -0.253 44.898 45.100 0.084 0.000 1.018 155 G HN 0.263 nan 8.290 nan 0.000 0.486 156 G N -0.645 108.235 108.800 0.134 0.000 2.625 156 G HA2 0.139 4.096 3.960 -0.005 0.000 0.214 156 G HA3 0.139 4.096 3.960 -0.005 0.000 0.214 156 G C 1.307 176.235 174.900 0.047 0.000 1.132 156 G CA 1.494 46.664 45.100 0.117 0.000 0.782 156 G HN 0.642 nan 8.290 nan 0.000 0.538 157 Q N -0.044 119.784 119.800 0.047 0.000 2.432 157 Q HA 0.245 4.582 4.340 -0.005 0.000 0.205 157 Q C 1.461 177.473 176.000 0.020 0.000 0.945 157 Q CA 0.161 55.980 55.803 0.026 0.000 0.924 157 Q CB 0.237 28.979 28.738 0.007 0.000 1.016 157 Q HN 0.447 nan 8.270 nan 0.000 0.503 158 A N 1.392 124.234 122.820 0.036 0.000 2.406 158 A HA 0.386 4.703 4.320 -0.005 0.000 0.243 158 A C 0.236 177.857 177.584 0.062 0.000 1.082 158 A CA -0.315 51.743 52.037 0.036 0.000 0.786 158 A CB 0.445 19.473 19.000 0.046 0.000 1.029 158 A HN 0.129 nan 8.150 nan 0.000 0.495 159 V N -1.138 118.813 119.914 0.062 0.000 3.130 159 V HA 0.838 4.956 4.120 -0.005 0.000 0.310 159 V C -0.717 175.428 176.094 0.085 0.000 1.158 159 V CA -0.784 61.582 62.300 0.110 0.000 1.029 159 V CB 1.652 33.577 31.823 0.170 0.000 1.057 159 V HN 0.758 nan 8.190 nan 0.000 0.436 160 V N 1.795 121.767 119.914 0.097 0.000 2.443 160 V HA 0.934 5.051 4.120 -0.005 0.000 0.293 160 V C 0.306 176.445 176.094 0.076 0.000 1.021 160 V CA 0.278 62.617 62.300 0.065 0.000 0.848 160 V CB 0.927 32.778 31.823 0.046 0.000 0.998 160 V HN 1.527 nan 8.190 nan 0.000 0.424 161 A N 3.817 126.674 122.820 0.061 0.000 2.454 161 A HA 1.083 5.400 4.320 -0.005 0.000 0.302 161 A C -0.471 177.130 177.584 0.028 0.000 1.079 161 A CA -0.105 51.970 52.037 0.063 0.000 0.731 161 A CB 2.186 21.241 19.000 0.091 0.000 1.299 161 A HN 1.700 nan 8.150 nan 0.000 0.413 162 A N -0.059 122.769 122.820 0.014 0.000 2.599 162 A HA 0.629 4.946 4.320 -0.005 0.000 0.290 162 A C -0.118 177.426 177.584 -0.066 0.000 1.101 162 A CA -0.471 51.550 52.037 -0.028 0.000 0.674 162 A CB -0.012 18.976 19.000 -0.021 0.000 1.277 162 A HN 0.919 nan 8.150 nan 0.000 0.419 163 L N -0.398 120.742 121.223 -0.139 0.000 2.492 163 L HA 0.173 4.510 4.340 -0.005 0.000 0.223 163 L C 0.027 176.844 176.870 -0.089 0.000 1.132 163 L CA 0.969 55.699 54.840 -0.184 0.000 0.850 163 L CB 0.161 42.029 42.059 -0.318 0.000 0.966 163 L HN 0.695 nan 8.230 nan 0.000 0.454 164 D N 0.117 120.483 120.400 -0.057 0.000 2.351 164 D HA 0.135 4.772 4.640 -0.005 0.000 0.235 164 D C -0.966 175.326 176.300 -0.014 0.000 1.331 164 D CA -0.350 53.635 54.000 -0.027 0.000 0.959 164 D CB 1.039 41.821 40.800 -0.029 0.000 1.432 164 D HN -0.235 nan 8.370 nan 0.000 0.544 165 L N 3.457 124.679 121.223 -0.001 0.000 2.391 165 L HA 0.273 4.611 4.340 -0.005 0.000 0.249 165 L C 0.170 177.043 176.870 0.005 0.000 1.308 165 L CA 0.464 55.307 54.840 0.004 0.000 1.209 165 L CB -0.041 42.026 42.059 0.014 0.000 1.401 165 L HN 0.268 nan 8.230 nan 0.000 0.416 166 Q N 1.397 121.199 119.800 0.003 0.000 2.526 166 Q HA 0.217 4.554 4.340 -0.005 0.000 0.353 166 Q C 0.345 176.350 176.000 0.009 0.000 0.977 166 Q CA -0.078 55.729 55.803 0.007 0.000 1.027 166 Q CB -0.204 28.538 28.738 0.006 0.000 1.272 166 Q HN 0.610 nan 8.270 nan 0.000 0.420 167 T N -3.262 111.295 114.554 0.006 0.000 2.913 167 T HA 0.279 4.626 4.350 -0.005 0.000 0.297 167 T C 1.236 175.942 174.700 0.009 0.000 1.029 167 T CA -0.399 61.703 62.100 0.002 0.000 1.104 167 T CB 1.348 70.210 68.868 -0.009 0.000 0.964 167 T HN 0.038 nan 8.240 nan 0.000 0.532 168 S N 1.504 117.213 115.700 0.014 0.000 2.461 168 S HA 0.224 4.691 4.470 -0.005 0.000 0.228 168 S C 0.399 175.007 174.600 0.013 0.000 1.005 168 S CA -0.132 58.094 58.200 0.043 0.000 0.942 168 S CB -0.567 62.663 63.200 0.051 0.000 0.776 168 S HN 0.715 nan 8.310 nan 0.000 0.514 169 L N 0.221 121.404 121.223 -0.066 0.000 2.591 169 L HA 0.538 4.875 4.340 -0.005 0.000 0.257 169 L C -2.274 174.519 176.870 -0.128 0.000 0.935 169 L CA -0.629 54.087 54.840 -0.207 0.000 0.873 169 L CB 1.543 43.482 42.059 -0.200 0.000 1.397 169 L HN -0.007 nan 8.230 nan 0.000 0.414 170 I N 3.748 124.229 120.570 -0.149 0.000 2.534 170 I HA 0.400 4.567 4.170 -0.005 0.000 0.288 170 I C -1.089 174.997 176.117 -0.053 0.000 1.077 170 I CA -0.333 60.926 61.300 -0.068 0.000 1.051 170 I CB 2.141 40.117 38.000 -0.039 0.000 1.234 170 I HN 0.628 nan 8.210 nan 0.000 0.425 171 Q N 7.066 126.858 119.800 -0.013 0.000 2.365 171 Q HA 0.716 5.053 4.340 -0.005 0.000 0.269 171 Q C -1.706 174.329 176.000 0.059 0.000 1.061 171 Q CA -0.684 55.133 55.803 0.022 0.000 0.816 171 Q CB 2.641 31.386 28.738 0.011 0.000 1.325 171 Q HN 0.644 nan 8.270 nan 0.000 0.446 172 I N 3.874 124.513 120.570 0.115 0.000 2.540 172 I HA 0.471 4.639 4.170 -0.005 0.000 0.280 172 I C 0.236 176.496 176.117 0.239 0.000 1.083 172 I CA -0.192 61.190 61.300 0.137 0.000 1.080 172 I CB 1.113 39.174 38.000 0.101 0.000 1.205 172 I HN 1.040 nan 8.210 nan 0.000 0.459 173 A N 4.976 127.894 122.820 0.164 0.000 5.369 173 A HA -0.235 4.083 4.320 -0.005 0.000 0.298 173 A C 1.414 179.055 177.584 0.095 0.000 2.000 173 A CA 0.993 53.125 52.037 0.158 0.000 0.716 173 A CB -1.851 17.302 19.000 0.256 0.000 1.248 173 A HN 1.073 nan 8.150 nan 0.000 0.365 174 G N -1.592 107.205 108.800 -0.005 0.000 3.314 174 G HA2 0.477 4.434 3.960 -0.005 0.000 0.238 174 G HA3 0.477 4.434 3.960 -0.005 0.000 0.238 174 G C 0.028 174.642 174.900 -0.477 0.000 1.184 174 G CA 0.606 45.541 45.100 -0.276 0.000 0.806 174 G HN 0.562 nan 8.290 nan 0.000 0.536 175 F N -0.246 119.702 119.950 -0.004 0.000 2.522 175 F HA 0.714 5.239 4.527 -0.004 0.000 0.324 175 F C 0.236 176.026 175.800 -0.018 0.000 1.077 175 F CA -1.267 56.728 58.000 -0.008 0.000 0.944 175 F CB 1.849 40.844 39.000 -0.007 0.000 1.175 175 F HN -0.200 nan 8.300 nan 0.000 0.468 176 I N 0.249 120.908 120.570 0.148 0.000 3.174 176 I HA 0.701 4.868 4.170 -0.005 0.000 0.313 176 I C -0.584 175.557 176.117 0.039 0.000 1.155 176 I CA -0.711 60.618 61.300 0.049 0.000 0.977 176 I CB 2.902 40.909 38.000 0.013 0.000 1.248 176 I HN 0.611 nan 8.210 nan 0.000 0.453 177 T N -0.259 114.253 114.554 -0.069 0.000 2.907 177 T HA 0.366 4.713 4.350 -0.005 0.000 0.344 177 T C -1.105 173.466 174.700 -0.214 0.000 1.675 177 T CA -0.405 61.679 62.100 -0.026 0.000 1.076 177 T CB 0.810 69.680 68.868 0.004 0.000 1.483 177 T HN 0.729 nan 8.240 nan 0.000 0.487 178 H N 0.651 119.728 119.070 0.012 0.000 2.893 178 H HA 0.493 5.047 4.556 -0.003 0.000 0.270 178 H C 1.017 176.348 175.328 0.005 0.000 1.095 178 H CA -0.048 56.006 56.048 0.009 0.000 1.186 178 H CB 0.637 30.404 29.762 0.007 0.000 1.562 178 H HN 0.394 nan 8.280 nan 0.000 0.536 179 S N 1.206 116.955 115.700 0.082 0.000 2.569 179 S HA 0.191 4.658 4.470 -0.005 0.000 0.274 179 S C 0.219 174.833 174.600 0.024 0.000 1.353 179 S CA 0.032 58.258 58.200 0.044 0.000 1.023 179 S CB 0.813 64.025 63.200 0.021 0.000 0.876 179 S HN 0.307 nan 8.310 nan 0.000 0.540 180 K N 0.075 120.486 120.400 0.019 0.000 2.435 180 K HA 0.579 4.896 4.320 -0.005 0.000 0.251 180 K C 0.254 176.859 176.600 0.008 0.000 0.954 180 K CA -0.833 55.462 56.287 0.013 0.000 0.820 180 K CB 1.653 34.164 32.500 0.017 0.000 1.292 180 K HN 0.640 nan 8.250 nan 0.000 0.436 181 G N 0.632 109.437 108.800 0.009 0.000 2.599 181 G HA2 0.126 4.083 3.960 -0.005 0.000 0.264 181 G HA3 0.126 4.083 3.960 -0.005 0.000 0.264 181 G C -0.585 174.320 174.900 0.008 0.000 1.200 181 G CA -0.451 44.655 45.100 0.010 0.000 0.896 181 G HN 0.566 nan 8.290 nan 0.000 0.536 182 E N -0.045 120.160 120.200 0.008 0.000 2.398 182 E HA 0.070 4.417 4.350 -0.005 0.000 0.263 182 E C 0.028 176.634 176.600 0.009 0.000 1.046 182 E CA -0.068 56.335 56.400 0.006 0.000 0.908 182 E CB 0.881 30.582 29.700 0.002 0.000 0.963 182 E HN 0.527 nan 8.360 nan 0.000 0.431 183 E N 2.157 122.361 120.200 0.006 0.000 2.765 183 E HA -0.189 4.158 4.350 -0.005 0.000 0.256 183 E C -0.514 176.091 176.600 0.008 0.000 0.935 183 E CA 0.520 56.923 56.400 0.006 0.000 0.954 183 E CB -0.094 29.609 29.700 0.004 0.000 0.908 183 E HN 0.434 nan 8.360 nan 0.000 0.500 184 N N 1.412 120.114 118.700 0.003 0.000 2.666 184 N HA -0.195 4.543 4.740 -0.005 0.000 0.248 184 N C -1.401 174.120 175.510 0.018 0.000 1.118 184 N CA 1.038 54.089 53.050 0.000 0.000 0.722 184 N CB -0.831 37.655 38.487 -0.001 0.000 1.050 184 N HN 0.155 nan 8.380 nan 0.000 0.550 185 V N 0.175 120.109 119.914 0.035 0.000 2.293 185 V HA 0.309 4.426 4.120 -0.005 0.000 0.275 185 V C -2.021 174.143 176.094 0.116 0.000 1.021 185 V CA -1.733 60.617 62.300 0.084 0.000 0.815 185 V CB 1.634 33.494 31.823 0.061 0.000 1.025 185 V HN -0.103 nan 8.190 nan 0.000 0.448 186 P HA 0.027 nan 4.420 nan 0.000 0.255 186 P C -0.235 177.213 177.300 0.247 0.000 1.161 186 P CA 1.000 64.175 63.100 0.125 0.000 0.768 186 P CB 0.270 31.949 31.700 -0.035 0.000 0.746 187 S N 2.834 118.611 115.700 0.128 0.000 2.634 187 S HA 0.671 5.138 4.470 -0.005 0.000 0.296 187 S C -0.245 174.421 174.600 0.109 0.000 1.104 187 S CA -0.689 57.582 58.200 0.117 0.000 0.920 187 S CB 1.315 64.554 63.200 0.065 0.000 1.111 187 S HN 0.210 nan 8.310 nan 0.000 0.493 188 I N 1.340 121.978 120.570 0.112 0.000 2.466 188 I HA 0.576 4.743 4.170 -0.005 0.000 0.289 188 I C -0.358 175.856 176.117 0.161 0.000 1.026 188 I CA -0.850 60.538 61.300 0.147 0.000 1.078 188 I CB 1.739 39.848 38.000 0.181 0.000 1.249 188 I HN 0.679 nan 8.210 nan 0.000 0.429 189 A N 5.576 128.479 122.820 0.138 0.000 2.249 189 A HA 0.741 5.058 4.320 -0.005 0.000 0.314 189 A C -0.731 176.947 177.584 0.157 0.000 1.290 189 A CA -0.190 51.897 52.037 0.083 0.000 0.893 189 A CB -0.099 18.923 19.000 0.036 0.000 1.165 189 A HN 0.935 nan 8.150 nan 0.000 0.530 190 H N -1.214 117.861 119.070 0.007 0.000 2.985 190 H HA 0.631 5.186 4.556 -0.002 0.000 0.360 190 H C -1.403 173.886 175.328 -0.064 0.000 1.221 190 H CA -1.211 54.856 56.048 0.032 0.000 1.121 190 H CB 1.112 30.983 29.762 0.182 0.000 1.854 190 H HN 0.223 nan 8.280 nan 0.000 0.551 191 V N 2.067 121.926 119.914 -0.093 0.000 2.370 191 V HA 0.179 4.296 4.120 -0.005 0.000 0.257 191 V C 0.242 176.227 176.094 -0.183 0.000 1.064 191 V CA -0.129 61.977 62.300 -0.323 0.000 0.975 191 V CB -0.309 31.206 31.823 -0.512 0.000 1.067 191 V HN 0.698 nan 8.190 nan 0.000 0.485 192 K N 3.446 123.685 120.400 -0.267 0.000 2.270 192 K HA 0.645 4.963 4.320 -0.005 0.000 0.255 192 K C 1.075 177.603 176.600 -0.120 0.000 0.936 192 K CA 0.311 56.524 56.287 -0.124 0.000 0.809 192 K CB 1.708 34.115 32.500 -0.156 0.000 1.131 192 K HN 0.665 nan 8.250 nan 0.000 0.427 193 G N 3.849 112.617 108.800 -0.053 0.000 5.431 193 G HA2 -0.395 3.562 3.960 -0.005 0.000 0.322 193 G HA3 -0.395 3.562 3.960 -0.005 0.000 0.322 193 G C 0.406 175.291 174.900 -0.025 0.000 1.370 193 G CA 0.868 45.949 45.100 -0.032 0.000 0.963 193 G HN 0.798 nan 8.290 nan 0.000 0.797 194 N N -0.459 118.213 118.700 -0.047 0.000 3.129 194 N HA 0.190 4.927 4.740 -0.005 0.000 0.176 194 N C -0.351 175.214 175.510 0.091 0.000 1.187 194 N CA 0.619 53.692 53.050 0.038 0.000 2.362 194 N CB 0.154 38.717 38.487 0.127 0.000 1.270 194 N HN 1.059 nan 8.380 nan 0.000 0.730 195 R N -0.674 119.763 120.500 -0.106 0.000 2.747 195 R HA 0.492 4.829 4.340 -0.005 0.000 0.272 195 R C -1.492 174.684 176.300 -0.208 0.000 1.032 195 R CA -0.841 55.242 56.100 -0.027 0.000 0.896 195 R CB 0.745 31.053 30.300 0.014 0.000 1.253 195 R HN -0.066 nan 8.270 nan 0.000 0.461 196 I N 2.296 122.795 120.570 -0.118 0.000 2.301 196 I HA 0.243 4.410 4.170 -0.005 0.000 0.292 196 I C -0.411 175.600 176.117 -0.176 0.000 1.046 196 I CA -0.932 60.265 61.300 -0.172 0.000 1.282 196 I CB 1.633 39.590 38.000 -0.071 0.000 1.409 196 I HN 0.271 nan 8.210 nan 0.000 0.484 197 V N 7.868 127.595 119.914 -0.311 0.000 2.539 197 V HA 0.430 4.547 4.120 -0.005 0.000 0.292 197 V C 0.164 176.113 176.094 -0.242 0.000 1.045 197 V CA -0.521 61.607 62.300 -0.287 0.000 0.945 197 V CB 2.015 33.610 31.823 -0.380 0.000 0.993 197 V HN 0.465 nan 8.190 nan 0.000 0.464 198 I N 4.612 125.110 120.570 -0.119 0.000 2.418 198 I HA 0.529 4.696 4.170 -0.005 0.000 0.287 198 I C -0.271 175.825 176.117 -0.034 0.000 1.008 198 I CA -0.253 61.018 61.300 -0.048 0.000 1.104 198 I CB 1.511 39.497 38.000 -0.024 0.000 1.264 198 I HN 0.830 nan 8.210 nan 0.000 0.438 199 E N 7.698 127.894 120.200 -0.007 0.000 2.356 199 E HA 0.518 4.865 4.350 -0.005 0.000 0.275 199 E C -2.979 173.608 176.600 -0.022 0.000 0.904 199 E CA -2.217 54.166 56.400 -0.028 0.000 0.757 199 E CB 2.315 31.987 29.700 -0.048 0.000 1.232 199 E HN 0.122 nan 8.360 nan 0.000 0.442 200 P HA -0.104 nan 4.420 nan 0.000 0.267 200 P C 0.758 177.995 177.300 -0.105 0.000 1.201 200 P CA -0.049 63.008 63.100 -0.073 0.000 0.775 200 P CB 0.296 31.890 31.700 -0.175 0.000 0.854 201 F N 2.051 121.994 119.950 -0.013 0.000 2.202 201 F HA -0.225 4.303 4.527 0.002 0.000 0.301 201 F C 1.287 177.084 175.800 -0.005 0.000 1.082 201 F CA 1.838 59.839 58.000 0.001 0.000 1.313 201 F CB -1.839 37.174 39.000 0.021 0.000 1.024 201 F HN 0.230 nan 8.300 nan 0.000 0.495 202 D N -0.203 119.629 120.400 -0.946 0.000 2.317 202 D HA -0.049 4.589 4.640 -0.005 0.000 0.211 202 D C 0.984 177.116 176.300 -0.281 0.000 0.966 202 D CA 0.788 54.433 54.000 -0.592 0.000 0.876 202 D CB -0.415 39.904 40.800 -0.802 0.000 0.927 202 D HN 0.430 nan 8.370 nan 0.000 0.519 203 K N 0.607 120.857 120.400 -0.250 0.000 2.758 203 K HA 0.237 4.554 4.320 -0.005 0.000 0.208 203 K C -0.784 175.723 176.600 -0.155 0.000 1.091 203 K CA -0.317 55.871 56.287 -0.165 0.000 1.059 203 K CB 1.781 34.191 32.500 -0.149 0.000 0.801 203 K HN 0.004 nan 8.250 nan 0.000 0.470 204 V N 1.677 121.480 119.914 -0.185 0.000 2.881 204 V HA 0.177 4.294 4.120 -0.005 0.000 0.303 204 V C 0.431 176.318 176.094 -0.345 0.000 1.070 204 V CA -0.404 61.696 62.300 -0.334 0.000 1.074 204 V CB 1.381 32.896 31.823 -0.515 0.000 1.012 204 V HN 0.430 nan 8.190 nan 0.000 0.482 205 S N 2.417 117.840 115.700 -0.462 0.000 2.511 205 S HA 0.574 5.041 4.470 -0.005 0.000 0.233 205 S C -0.803 173.631 174.600 -0.276 0.000 1.104 205 S CA -0.725 57.321 58.200 -0.256 0.000 1.129 205 S CB 0.090 63.233 63.200 -0.095 0.000 1.159 205 S HN 0.295 nan 8.310 nan 0.000 0.451 206 F N 2.214 122.071 119.950 -0.155 0.000 2.075 206 F HA 0.589 5.117 4.527 0.002 0.000 0.252 206 F C 1.535 177.331 175.800 -0.008 0.000 1.007 206 F CA -0.041 57.866 58.000 -0.155 0.000 1.170 206 F CB -0.115 38.752 39.000 -0.222 0.000 1.844 206 F HN 0.696 nan 8.300 nan 0.000 0.548 207 E N 0.000 120.351 120.200 0.251 0.000 2.725 207 E HA 0.000 4.347 4.350 -0.005 0.000 0.291 207 E CA 0.000 56.479 56.400 0.132 0.000 0.976 207 E CB 0.000 29.758 29.700 0.097 0.000 0.812 207 E HN 0.000 nan 8.360 nan 0.000 0.440