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 1l55_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LNAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK 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 0.000 175.734 176.300 -0.943 0.000 1.140 1 M CA 0.000 54.733 55.300 -0.946 0.000 0.988 1 M CB 0.000 31.611 32.600 -1.649 0.000 1.302 2 N N 2.628 120.935 118.700 -0.655 0.000 2.774 2 N HA 0.564 5.303 4.740 -0.001 0.000 0.264 2 N C 0.121 175.516 175.510 -0.192 0.000 1.415 2 N CA -0.826 52.062 53.050 -0.270 0.000 0.815 2 N CB 0.452 38.908 38.487 -0.050 0.000 1.514 2 N HN 0.549 nan 8.380 nan 0.000 0.523 3 I N -0.336 120.218 120.570 -0.027 0.000 2.194 3 I HA -0.070 4.099 4.170 -0.001 0.000 0.246 3 I C 1.129 177.126 176.117 -0.199 0.000 1.093 3 I CA 1.503 62.733 61.300 -0.116 0.000 1.355 3 I CB -0.457 37.433 38.000 -0.184 0.000 1.046 3 I HN 0.610 nan 8.210 nan 0.000 0.413 4 F N 0.910 120.774 119.950 -0.142 0.000 2.134 4 F HA -0.165 4.362 4.527 -0.001 0.000 0.299 4 F C 2.506 178.360 175.800 0.090 0.000 1.097 4 F CA 1.830 59.773 58.000 -0.095 0.000 1.264 4 F CB -0.623 38.286 39.000 -0.153 0.000 1.001 4 F HN 0.130 nan 8.300 nan 0.000 0.479 5 E N -0.451 119.824 120.200 0.125 0.000 2.208 5 E HA -0.181 4.168 4.350 -0.001 0.000 0.193 5 E C 2.169 178.732 176.600 -0.060 0.000 0.988 5 E CA 0.680 57.089 56.400 0.016 0.000 0.828 5 E CB -0.143 29.490 29.700 -0.112 0.000 0.763 5 E HN 0.423 nan 8.360 nan 0.000 0.478 6 M N 0.481 119.983 119.600 -0.164 0.000 2.123 6 M HA -0.118 4.361 4.480 -0.001 0.000 0.263 6 M C 2.019 178.271 176.300 -0.079 0.000 1.069 6 M CA 1.355 56.480 55.300 -0.293 0.000 1.133 6 M CB 0.107 32.486 32.600 -0.368 0.000 1.356 6 M HN 0.135 nan 8.290 nan 0.000 0.415 7 L N -0.198 121.000 121.223 -0.042 0.000 2.141 7 L HA -0.189 4.150 4.340 -0.001 0.000 0.209 7 L C 2.595 179.458 176.870 -0.012 0.000 1.094 7 L CA 1.091 55.912 54.840 -0.033 0.000 0.763 7 L CB -0.549 41.416 42.059 -0.156 0.000 0.908 7 L HN 0.341 nan 8.230 nan 0.000 0.437 8 R N 0.765 121.291 120.500 0.044 0.000 2.115 8 R HA -0.132 4.207 4.340 -0.001 0.000 0.230 8 R C 2.039 178.329 176.300 -0.016 0.000 1.111 8 R CA 1.448 57.504 56.100 -0.075 0.000 0.976 8 R CB -0.388 29.912 30.300 0.001 0.000 0.870 8 R HN 0.270 nan 8.270 nan 0.000 0.445 9 I N 0.497 121.097 120.570 0.050 0.000 2.202 9 I HA -0.236 3.933 4.170 -0.001 0.000 0.242 9 I C 1.387 177.568 176.117 0.107 0.000 1.091 9 I CA 1.481 62.840 61.300 0.098 0.000 1.368 9 I CB -0.272 37.852 38.000 0.206 0.000 1.058 9 I HN 0.212 nan 8.210 nan 0.000 0.410 10 D N 0.219 120.706 120.400 0.144 0.000 2.224 10 D HA -0.110 4.529 4.640 -0.001 0.000 0.205 10 D C 2.047 178.411 176.300 0.107 0.000 0.965 10 D CA 0.996 55.083 54.000 0.146 0.000 0.852 10 D CB 0.059 40.980 40.800 0.201 0.000 0.947 10 D HN 0.332 nan 8.370 nan 0.000 0.494 11 E N -0.290 119.955 120.200 0.074 0.000 2.372 11 E HA 0.240 4.589 4.350 -0.001 0.000 0.201 11 E C 1.358 177.979 176.600 0.035 0.000 0.938 11 E CA 0.521 56.976 56.400 0.092 0.000 0.944 11 E CB 0.869 30.634 29.700 0.108 0.000 0.937 11 E HN 0.166 nan 8.360 nan 0.000 0.495 12 G N 1.563 110.349 108.800 -0.023 0.000 2.693 12 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.226 12 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.226 12 G C -0.966 173.882 174.900 -0.087 0.000 1.354 12 G CA -0.133 44.932 45.100 -0.059 0.000 0.873 12 G HN 0.178 nan 8.290 nan 0.000 0.562 13 L N 0.144 121.311 121.223 -0.094 0.000 2.439 13 L HA 0.840 5.179 4.340 -0.001 0.000 0.270 13 L C -0.113 176.707 176.870 -0.085 0.000 0.972 13 L CA -0.621 54.173 54.840 -0.078 0.000 0.836 13 L CB 1.602 43.620 42.059 -0.068 0.000 1.255 13 L HN 0.785 nan 8.230 nan 0.000 0.404 14 R N 5.883 126.352 120.500 -0.052 0.000 2.532 14 R HA 0.460 4.799 4.340 -0.001 0.000 0.297 14 R C -0.127 176.208 176.300 0.058 0.000 0.984 14 R CA -0.724 55.341 56.100 -0.058 0.000 0.884 14 R CB 1.796 31.939 30.300 -0.262 0.000 1.182 14 R HN 0.713 nan 8.270 nan 0.000 0.442 15 L N 1.164 122.411 121.223 0.040 0.000 2.591 15 L HA 0.165 4.504 4.340 -0.001 0.000 0.228 15 L C 0.504 177.419 176.870 0.075 0.000 1.133 15 L CA 0.477 55.350 54.840 0.055 0.000 0.880 15 L CB -0.262 41.815 42.059 0.029 0.000 1.033 15 L HN 0.401 nan 8.230 nan 0.000 0.450 16 K N 0.514 120.978 120.400 0.107 0.000 2.375 16 K HA 0.465 4.784 4.320 -0.001 0.000 0.249 16 K C -0.416 176.312 176.600 0.212 0.000 0.942 16 K CA -0.623 55.735 56.287 0.119 0.000 0.806 16 K CB 1.693 34.243 32.500 0.084 0.000 1.227 16 K HN -0.138 nan 8.250 nan 0.000 0.430 17 I N 4.761 125.431 120.570 0.166 0.000 2.845 17 I HA -0.005 4.164 4.170 -0.001 0.000 0.296 17 I C -0.211 176.084 176.117 0.297 0.000 1.216 17 I CA 0.635 62.045 61.300 0.183 0.000 1.438 17 I CB -0.090 37.955 38.000 0.074 0.000 1.342 17 I HN 0.659 nan 8.210 nan 0.000 0.577 18 Y N 3.935 124.341 120.300 0.177 0.000 2.689 18 Y HA 0.650 5.199 4.550 -0.001 0.000 0.333 18 Y C -1.250 174.749 175.900 0.165 0.000 1.190 18 Y CA -1.552 56.640 58.100 0.153 0.000 1.063 18 Y CB 0.974 39.487 38.460 0.089 0.000 1.294 18 Y HN 0.252 nan 8.280 nan 0.000 0.466 19 K N 2.007 122.474 120.400 0.110 0.000 2.138 19 K HA 0.226 4.545 4.320 -0.001 0.000 0.263 19 K C -0.925 175.650 176.600 -0.042 0.000 0.965 19 K CA -0.865 55.356 56.287 -0.110 0.000 0.868 19 K CB 1.169 33.588 32.500 -0.135 0.000 1.083 19 K HN 0.832 nan 8.250 nan 0.000 0.443 20 D N 0.380 120.689 120.400 -0.150 0.000 2.414 20 D HA -0.061 4.578 4.640 -0.001 0.000 0.259 20 D C 0.975 177.263 176.300 -0.019 0.000 1.269 20 D CA -0.192 53.804 54.000 -0.007 0.000 1.028 20 D CB 0.193 40.995 40.800 0.004 0.000 1.093 20 D HN 0.398 nan 8.370 nan 0.000 0.545 21 T N -1.437 113.125 114.554 0.013 0.000 2.803 21 T HA -0.143 4.206 4.350 -0.001 0.000 0.269 21 T C 1.139 175.774 174.700 -0.108 0.000 1.052 21 T CA 1.188 63.275 62.100 -0.022 0.000 1.136 21 T CB -0.237 68.633 68.868 0.004 0.000 0.864 21 T HN 0.355 nan 8.240 nan 0.000 0.467 22 E N -0.064 120.023 120.200 -0.188 0.000 2.502 22 E HA 0.170 4.519 4.350 -0.001 0.000 0.194 22 E C 1.512 177.753 176.600 -0.599 0.000 1.062 22 E CA 0.574 56.747 56.400 -0.378 0.000 0.867 22 E CB -0.008 29.406 29.700 -0.476 0.000 0.888 22 E HN 0.644 nan 8.360 nan 0.000 0.510 23 G N 1.105 109.645 108.800 -0.434 0.000 2.141 23 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.242 23 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.242 23 G C -0.095 174.517 174.900 -0.480 0.000 0.982 23 G CA 0.064 44.918 45.100 -0.410 0.000 0.662 23 G HN 0.300 nan 8.290 nan 0.000 0.527 24 Y N -0.694 119.471 120.300 -0.226 0.000 2.352 24 Y HA 0.582 5.131 4.550 -0.002 0.000 0.326 24 Y C 0.947 176.653 175.900 -0.323 0.000 1.166 24 Y CA -1.418 56.516 58.100 -0.276 0.000 1.182 24 Y CB 0.788 39.161 38.460 -0.145 0.000 1.216 24 Y HN 0.155 nan 8.280 nan 0.000 0.474 25 Y N 1.535 121.875 120.300 0.067 0.000 2.544 25 Y HA 0.168 4.717 4.550 -0.002 0.000 0.330 25 Y C 0.468 176.287 175.900 -0.135 0.000 1.136 25 Y CA 0.265 58.327 58.100 -0.064 0.000 1.417 25 Y CB 0.377 38.824 38.460 -0.022 0.000 1.229 25 Y HN 0.526 nan 8.280 nan 0.000 0.532 26 T N 4.705 119.158 114.554 -0.168 0.000 2.883 26 T HA 0.680 5.029 4.350 -0.001 0.000 0.296 26 T C -1.182 173.398 174.700 -0.200 0.000 1.117 26 T CA -0.748 61.192 62.100 -0.267 0.000 1.006 26 T CB 2.087 70.607 68.868 -0.580 0.000 1.191 26 T HN 0.536 nan 8.240 nan 0.000 0.508 27 I N -0.442 120.174 120.570 0.076 0.000 3.102 27 I HA 0.569 4.738 4.170 -0.001 0.000 0.310 27 I C 0.683 176.983 176.117 0.305 0.000 1.246 27 I CA 0.173 61.621 61.300 0.247 0.000 0.979 27 I CB 1.633 39.737 38.000 0.173 0.000 1.267 27 I HN 0.892 nan 8.210 nan 0.000 0.451 28 G N 4.578 113.531 108.800 0.255 0.000 2.583 28 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.292 28 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.292 28 G C -0.046 174.940 174.900 0.142 0.000 1.203 28 G CA 0.423 45.618 45.100 0.157 0.000 0.987 28 G HN 0.705 nan 8.290 nan 0.000 0.554 29 I N 2.706 123.319 120.570 0.072 0.000 2.243 29 I HA 0.462 4.631 4.170 -0.001 0.000 0.289 29 I C 1.465 177.710 176.117 0.214 0.000 1.140 29 I CA 0.978 62.252 61.300 -0.043 0.000 1.289 29 I CB 0.107 37.762 38.000 -0.575 0.000 1.498 29 I HN 1.734 nan 8.210 nan 0.000 0.561 30 G N 2.887 111.868 108.800 0.302 0.000 2.160 30 G HA2 -0.354 3.605 3.960 -0.001 0.000 0.251 30 G HA3 -0.354 3.605 3.960 -0.001 0.000 0.251 30 G C 0.239 175.275 174.900 0.227 0.000 1.008 30 G CA -0.020 45.289 45.100 0.349 0.000 0.724 30 G HN 0.727 nan 8.290 nan 0.000 0.514 31 H N -0.131 119.021 119.070 0.137 0.000 3.067 31 H HA 0.499 5.054 4.556 -0.001 0.000 0.265 31 H C 0.819 176.145 175.328 -0.002 0.000 1.234 31 H CA -0.751 55.325 56.048 0.046 0.000 1.452 31 H CB 0.177 29.990 29.762 0.085 0.000 1.527 31 H HN 0.366 nan 8.280 nan 0.000 0.486 32 L N 5.512 126.516 121.223 -0.365 0.000 2.559 32 L HA -0.026 4.313 4.340 -0.001 0.000 0.274 32 L C -0.038 176.668 176.870 -0.274 0.000 1.205 32 L CA 0.622 55.303 54.840 -0.264 0.000 0.907 32 L CB 0.176 42.095 42.059 -0.234 0.000 1.153 32 L HN 0.848 nan 8.230 nan 0.000 0.490 33 L N 3.153 124.335 121.223 -0.069 0.000 2.200 33 L HA 0.225 4.564 4.340 -0.001 0.000 0.200 33 L C 0.856 177.710 176.870 -0.026 0.000 1.072 33 L CA 0.867 55.711 54.840 0.006 0.000 0.787 33 L CB -0.044 42.067 42.059 0.086 0.000 0.957 33 L HN 0.810 nan 8.230 nan 0.000 0.459 34 T N -2.005 112.538 114.554 -0.017 0.000 2.893 34 T HA 0.196 4.545 4.350 -0.001 0.000 0.337 34 T C -0.398 174.239 174.700 -0.104 0.000 1.587 34 T CA -0.648 61.424 62.100 -0.047 0.000 1.066 34 T CB 1.514 70.397 68.868 0.026 0.000 1.414 34 T HN -0.018 nan 8.240 nan 0.000 0.488 35 K N 1.112 121.360 120.400 -0.253 0.000 2.393 35 K HA 0.192 4.511 4.320 -0.001 0.000 0.193 35 K C 0.926 177.473 176.600 -0.088 0.000 1.026 35 K CA -0.043 55.946 56.287 -0.497 0.000 1.064 35 K CB 0.367 32.421 32.500 -0.744 0.000 0.833 35 K HN 0.524 nan 8.250 nan 0.000 0.521 36 S N 1.870 117.577 115.700 0.011 0.000 2.562 36 S HA 0.094 4.563 4.470 -0.001 0.000 0.281 36 S C -1.744 172.970 174.600 0.191 0.000 1.333 36 S CA -1.285 56.966 58.200 0.085 0.000 1.052 36 S CB 0.776 64.014 63.200 0.065 0.000 0.884 36 S HN -0.077 nan 8.310 nan 0.000 0.506 37 P HA 0.047 nan 4.420 nan 0.000 0.230 37 P C 0.265 177.749 177.300 0.308 0.000 1.158 37 P CA 0.380 63.594 63.100 0.191 0.000 0.769 37 P CB -0.080 31.686 31.700 0.109 0.000 0.807 38 S N 0.254 116.087 115.700 0.223 0.000 2.481 38 S HA 0.134 4.603 4.470 -0.001 0.000 0.276 38 S C 1.106 175.719 174.600 0.021 0.000 1.247 38 S CA -0.689 57.591 58.200 0.133 0.000 1.053 38 S CB -0.028 63.202 63.200 0.051 0.000 0.925 38 S HN -0.099 nan 8.310 nan 0.000 0.491 39 L N 6.006 127.171 121.223 -0.097 0.000 2.201 39 L HA 0.023 4.362 4.340 -0.001 0.000 0.212 39 L C 1.747 178.445 176.870 -0.287 0.000 1.105 39 L CA 1.760 56.322 54.840 -0.464 0.000 0.775 39 L CB -0.524 41.352 42.059 -0.306 0.000 0.913 39 L HN 0.691 nan 8.230 nan 0.000 0.440 40 N N 0.024 118.646 118.700 -0.131 0.000 2.354 40 N HA -0.008 4.731 4.740 -0.001 0.000 0.179 40 N C 1.713 177.175 175.510 -0.079 0.000 1.021 40 N CA 1.102 54.096 53.050 -0.093 0.000 0.887 40 N CB -0.077 38.381 38.487 -0.047 0.000 0.974 40 N HN 0.508 nan 8.380 nan 0.000 0.437 41 A N 0.772 123.554 122.820 -0.063 0.000 2.119 41 A HA 0.225 4.544 4.320 -0.001 0.000 0.217 41 A C 2.235 179.788 177.584 -0.051 0.000 1.153 41 A CA 1.172 53.188 52.037 -0.035 0.000 0.692 41 A CB -0.178 18.822 19.000 0.000 0.000 0.799 41 A HN 0.286 nan 8.150 nan 0.000 0.458 42 A N -0.054 122.688 122.820 -0.129 0.000 1.935 42 A HA 0.027 4.347 4.320 -0.001 0.000 0.214 42 A C 2.027 179.549 177.584 -0.104 0.000 1.178 42 A CA 1.346 53.302 52.037 -0.135 0.000 0.640 42 A CB -0.247 18.524 19.000 -0.380 0.000 0.825 42 A HN 0.437 nan 8.150 nan 0.000 0.447 43 K N -0.214 120.106 120.400 -0.133 0.000 2.211 43 K HA -0.074 4.245 4.320 -0.001 0.000 0.203 43 K C 2.350 178.924 176.600 -0.044 0.000 1.050 43 K CA 1.158 57.396 56.287 -0.082 0.000 0.945 43 K CB -0.104 32.345 32.500 -0.086 0.000 0.732 43 K HN 0.445 nan 8.250 nan 0.000 0.451 44 S N 0.948 116.624 115.700 -0.040 0.000 2.345 44 S HA -0.149 4.320 4.470 -0.001 0.000 0.220 44 S C 1.790 176.386 174.600 -0.008 0.000 1.031 44 S CA 1.180 59.368 58.200 -0.021 0.000 0.996 44 S CB -0.065 63.124 63.200 -0.019 0.000 0.882 44 S HN 0.194 nan 8.310 nan 0.000 0.445 45 E N 0.935 121.133 120.200 -0.003 0.000 2.085 45 E HA -0.133 4.216 4.350 -0.001 0.000 0.194 45 E C 2.105 178.722 176.600 0.029 0.000 0.994 45 E CA 0.977 57.387 56.400 0.016 0.000 0.801 45 E CB -0.710 29.004 29.700 0.023 0.000 0.743 45 E HN 0.488 nan 8.360 nan 0.000 0.453 46 L N 1.793 123.029 121.223 0.022 0.000 2.042 46 L HA -0.178 4.161 4.340 -0.001 0.000 0.210 46 L C 1.518 178.392 176.870 0.007 0.000 1.076 46 L CA 1.971 56.825 54.840 0.023 0.000 0.749 46 L CB -0.478 41.590 42.059 0.015 0.000 0.893 46 L HN -0.090 nan 8.230 nan 0.000 0.432 47 D N -0.516 119.884 120.400 0.000 0.000 2.178 47 D HA -0.188 4.451 4.640 -0.001 0.000 0.202 47 D C 2.119 178.420 176.300 0.001 0.000 0.974 47 D CA 1.123 55.121 54.000 -0.002 0.000 0.841 47 D CB -0.015 40.782 40.800 -0.005 0.000 0.953 47 D HN 0.424 nan 8.370 nan 0.000 0.478 48 K N 0.657 121.060 120.400 0.005 0.000 2.025 48 K HA -0.063 4.256 4.320 -0.001 0.000 0.207 48 K C 2.005 178.611 176.600 0.009 0.000 1.049 48 K CA 1.209 57.500 56.287 0.007 0.000 0.933 48 K CB -0.016 32.491 32.500 0.011 0.000 0.714 48 K HN 0.004 nan 8.250 nan 0.000 0.438 49 A N 1.092 123.921 122.820 0.014 0.000 1.933 49 A HA -0.121 4.198 4.320 -0.001 0.000 0.218 49 A C 1.945 179.518 177.584 -0.018 0.000 1.175 49 A CA 1.306 53.346 52.037 0.004 0.000 0.628 49 A CB -0.354 18.650 19.000 0.007 0.000 0.814 49 A HN 0.308 nan 8.150 nan 0.000 0.444 50 I N -1.796 118.764 120.570 -0.016 0.000 2.867 50 I HA 0.122 4.291 4.170 -0.001 0.000 0.265 50 I C 1.819 177.932 176.117 -0.006 0.000 1.162 50 I CA 1.369 62.660 61.300 -0.015 0.000 1.471 50 I CB -1.383 36.610 38.000 -0.013 0.000 1.123 50 I HN 0.534 nan 8.210 nan 0.000 0.440 51 G N 2.660 111.458 108.800 -0.003 0.000 2.132 51 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.228 51 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.228 51 G C 0.344 175.243 174.900 -0.001 0.000 1.000 51 G CA 0.399 45.498 45.100 -0.001 0.000 0.693 51 G HN 0.605 nan 8.290 nan 0.000 0.515 52 R N -2.069 118.430 120.500 -0.002 0.000 2.733 52 R HA 0.538 4.877 4.340 -0.001 0.000 0.272 52 R C -1.006 175.293 176.300 -0.002 0.000 1.029 52 R CA -0.960 55.139 56.100 -0.002 0.000 0.888 52 R CB 0.226 30.525 30.300 -0.001 0.000 1.251 52 R HN 0.005 nan 8.270 nan 0.000 0.464 53 N N 0.607 119.306 118.700 -0.002 0.000 2.421 53 N HA 0.037 4.776 4.740 -0.001 0.000 0.260 53 N C 0.541 176.049 175.510 -0.003 0.000 1.173 53 N CA 0.243 53.291 53.050 -0.003 0.000 0.960 53 N CB 1.215 39.700 38.487 -0.003 0.000 1.273 53 N HN 0.683 nan 8.380 nan 0.000 0.497 54 T N -0.137 114.415 114.554 -0.003 0.000 3.067 54 T HA 0.017 4.366 4.350 -0.001 0.000 0.257 54 T C 0.905 175.604 174.700 -0.001 0.000 1.105 54 T CA -0.111 61.989 62.100 -0.001 0.000 1.104 54 T CB -0.092 68.777 68.868 0.002 0.000 0.925 54 T HN 0.459 nan 8.240 nan 0.000 0.498 55 N N 1.267 119.963 118.700 -0.006 0.000 2.721 55 N HA -0.181 4.558 4.740 -0.001 0.000 0.249 55 N C 0.993 176.499 175.510 -0.005 0.000 1.072 55 N CA 1.332 54.378 53.050 -0.008 0.000 0.710 55 N CB -1.648 36.837 38.487 -0.004 0.000 0.993 55 N HN 1.091 nan 8.380 nan 0.000 0.547 56 G N -2.902 105.894 108.800 -0.007 0.000 2.168 56 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.263 56 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.263 56 G C -0.039 174.875 174.900 0.023 0.000 0.977 56 G CA 0.559 45.660 45.100 0.000 0.000 0.659 56 G HN 0.795 nan 8.290 nan 0.000 0.533 57 V N 1.586 121.512 119.914 0.020 0.000 2.656 57 V HA 0.777 4.896 4.120 -0.001 0.000 0.307 57 V C 0.422 176.530 176.094 0.023 0.000 1.051 57 V CA -0.401 61.915 62.300 0.027 0.000 0.893 57 V CB 1.868 33.704 31.823 0.022 0.000 0.999 57 V HN 0.700 nan 8.190 nan 0.000 0.426 58 I N 1.028 121.616 120.570 0.029 0.000 3.002 58 I HA 0.866 5.035 4.170 -0.001 0.000 0.310 58 I C 0.257 176.387 176.117 0.022 0.000 1.087 58 I CA -0.630 60.684 61.300 0.023 0.000 1.017 58 I CB 2.495 40.509 38.000 0.024 0.000 1.226 58 I HN 0.648 nan 8.210 nan 0.000 0.443 59 T N -0.733 113.831 114.554 0.017 0.000 2.874 59 T HA 0.279 4.628 4.350 -0.001 0.000 0.281 59 T C 0.790 175.501 174.700 0.019 0.000 0.994 59 T CA -0.418 61.691 62.100 0.015 0.000 1.015 59 T CB 1.664 70.539 68.868 0.011 0.000 1.028 59 T HN 0.915 nan 8.240 nan 0.000 0.523 60 K N 0.268 120.678 120.400 0.016 0.000 2.063 60 K HA -0.179 4.140 4.320 -0.001 0.000 0.208 60 K C 1.514 178.131 176.600 0.028 0.000 1.048 60 K CA 1.901 58.199 56.287 0.019 0.000 0.928 60 K CB -0.368 32.139 32.500 0.012 0.000 0.713 60 K HN 0.642 nan 8.250 nan 0.000 0.442 61 D N 0.784 121.197 120.400 0.022 0.000 2.104 61 D HA -0.165 4.475 4.640 -0.001 0.000 0.194 61 D C 1.708 178.026 176.300 0.031 0.000 0.994 61 D CA 1.381 55.395 54.000 0.023 0.000 0.830 61 D CB -0.077 40.731 40.800 0.013 0.000 0.959 61 D HN 0.362 nan 8.370 nan 0.000 0.452 62 E N 0.170 120.384 120.200 0.024 0.000 2.110 62 E HA -0.136 4.213 4.350 -0.001 0.000 0.193 62 E C 2.060 178.677 176.600 0.028 0.000 0.988 62 E CA 0.992 57.403 56.400 0.018 0.000 0.804 62 E CB -0.071 29.634 29.700 0.009 0.000 0.745 62 E HN 0.229 nan 8.360 nan 0.000 0.458 63 A N 1.347 124.192 122.820 0.042 0.000 1.898 63 A HA -0.216 4.103 4.320 -0.001 0.000 0.216 63 A C 1.876 179.536 177.584 0.126 0.000 1.181 63 A CA 1.377 53.452 52.037 0.064 0.000 0.620 63 A CB -0.305 18.726 19.000 0.052 0.000 0.819 63 A HN 0.144 nan 8.150 nan 0.000 0.442 64 E N -0.639 119.640 120.200 0.132 0.000 2.208 64 E HA -0.132 4.217 4.350 -0.001 0.000 0.193 64 E C 1.974 178.699 176.600 0.210 0.000 0.988 64 E CA 1.070 57.603 56.400 0.223 0.000 0.828 64 E CB -0.043 29.745 29.700 0.147 0.000 0.763 64 E HN 0.681 nan 8.360 nan 0.000 0.478 65 K N 1.135 121.607 120.400 0.121 0.000 2.057 65 K HA -0.107 4.212 4.320 -0.001 0.000 0.206 65 K C 1.952 178.617 176.600 0.108 0.000 1.050 65 K CA 0.853 57.192 56.287 0.088 0.000 0.935 65 K CB 0.035 32.560 32.500 0.041 0.000 0.715 65 K HN 0.064 nan 8.250 nan 0.000 0.439 66 L N 0.112 121.389 121.223 0.090 0.000 2.093 66 L HA -0.110 4.229 4.340 -0.001 0.000 0.208 66 L C 2.359 179.391 176.870 0.269 0.000 1.085 66 L CA 1.121 55.990 54.840 0.048 0.000 0.755 66 L CB -0.420 41.531 42.059 -0.180 0.000 0.904 66 L HN 0.250 nan 8.230 nan 0.000 0.435 67 F N 0.994 121.047 119.950 0.172 0.000 2.146 67 F HA -0.228 4.299 4.527 -0.001 0.000 0.298 67 F C 2.459 178.457 175.800 0.331 0.000 1.096 67 F CA 1.093 59.268 58.000 0.290 0.000 1.275 67 F CB 0.019 39.181 39.000 0.270 0.000 1.008 67 F HN 0.146 nan 8.300 nan 0.000 0.480 68 N N 0.736 119.613 118.700 0.295 0.000 2.104 68 N HA -0.220 4.519 4.740 -0.001 0.000 0.190 68 N C 1.666 177.274 175.510 0.163 0.000 1.024 68 N CA 1.697 54.876 53.050 0.215 0.000 0.853 68 N CB -0.575 37.986 38.487 0.125 0.000 1.008 68 N HN 0.534 nan 8.380 nan 0.000 0.424 69 Q N 0.212 120.106 119.800 0.156 0.000 2.079 69 Q HA -0.094 4.245 4.340 -0.001 0.000 0.200 69 Q C 0.993 177.075 176.000 0.137 0.000 0.974 69 Q CA 1.071 56.948 55.803 0.123 0.000 0.840 69 Q CB 0.005 28.806 28.738 0.105 0.000 0.898 69 Q HN 0.331 nan 8.270 nan 0.000 0.430 70 D N -0.106 120.427 120.400 0.222 0.000 2.183 70 D HA -0.080 4.559 4.640 -0.001 0.000 0.203 70 D C 1.948 178.394 176.300 0.243 0.000 0.969 70 D CA 0.654 54.788 54.000 0.224 0.000 0.842 70 D CB 0.031 41.027 40.800 0.326 0.000 0.957 70 D HN 0.024 nan 8.370 nan 0.000 0.484 71 V N 0.985 121.009 119.914 0.183 0.000 2.307 71 V HA -0.218 3.901 4.120 -0.001 0.000 0.245 71 V C 2.116 178.193 176.094 -0.029 0.000 1.045 71 V CA 1.751 64.028 62.300 -0.039 0.000 1.024 71 V CB -0.402 31.072 31.823 -0.582 0.000 0.651 71 V HN 0.089 nan 8.190 nan 0.000 0.449 72 D N 0.384 120.791 120.400 0.013 0.000 2.104 72 D HA -0.190 4.449 4.640 -0.001 0.000 0.194 72 D C 2.121 178.426 176.300 0.008 0.000 0.994 72 D CA 1.745 55.756 54.000 0.018 0.000 0.830 72 D CB -0.178 40.650 40.800 0.047 0.000 0.959 72 D HN 0.365 nan 8.370 nan 0.000 0.452 73 A N 0.474 123.310 122.820 0.027 0.000 1.908 73 A HA -0.007 4.313 4.320 -0.001 0.000 0.218 73 A C 2.389 179.970 177.584 -0.004 0.000 1.181 73 A CA 2.472 54.515 52.037 0.011 0.000 0.627 73 A CB -1.206 17.806 19.000 0.021 0.000 0.818 73 A HN 0.348 nan 8.150 nan 0.000 0.445 74 A N -0.471 122.363 122.820 0.022 0.000 1.851 74 A HA -0.070 4.249 4.320 -0.001 0.000 0.216 74 A C 2.250 179.811 177.584 -0.038 0.000 1.195 74 A CA 2.061 54.111 52.037 0.023 0.000 0.622 74 A CB -1.246 17.827 19.000 0.123 0.000 0.831 74 A HN 0.468 nan 8.150 nan 0.000 0.444 75 V N -0.061 119.817 119.914 -0.061 0.000 2.252 75 V HA -0.337 3.782 4.120 -0.001 0.000 0.249 75 V C 2.671 178.667 176.094 -0.165 0.000 1.056 75 V CA 2.529 64.745 62.300 -0.140 0.000 1.022 75 V CB -0.882 30.876 31.823 -0.109 0.000 0.641 75 V HN 0.543 nan 8.190 nan 0.000 0.445 76 R N -0.075 120.368 120.500 -0.095 0.000 2.105 76 R HA -0.142 4.197 4.340 -0.001 0.000 0.239 76 R C 2.423 178.675 176.300 -0.080 0.000 1.135 76 R CA 1.518 57.571 56.100 -0.079 0.000 0.967 76 R CB -0.806 29.468 30.300 -0.043 0.000 0.861 76 R HN 0.628 nan 8.270 nan 0.000 0.442 77 G N 0.539 109.296 108.800 -0.070 0.000 2.408 77 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.217 77 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.217 77 G C 1.401 176.254 174.900 -0.079 0.000 1.150 77 G CA 0.432 45.495 45.100 -0.061 0.000 0.776 77 G HN 0.179 nan 8.290 nan 0.000 0.542 78 I N 0.336 120.834 120.570 -0.121 0.000 2.179 78 I HA -0.113 4.056 4.170 -0.001 0.000 0.242 78 I C 2.568 178.587 176.117 -0.163 0.000 1.088 78 I CA 0.804 62.010 61.300 -0.156 0.000 1.357 78 I CB -0.088 37.737 38.000 -0.292 0.000 1.051 78 I HN 0.111 nan 8.210 nan 0.000 0.409 79 L N -0.183 120.920 121.223 -0.199 0.000 2.291 79 L HA -0.118 4.222 4.340 -0.001 0.000 0.214 79 L C 2.425 179.251 176.870 -0.073 0.000 1.120 79 L CA 0.911 55.663 54.840 -0.147 0.000 0.799 79 L CB -0.426 41.544 42.059 -0.149 0.000 0.925 79 L HN 0.182 nan 8.230 nan 0.000 0.446 80 R N -0.599 119.863 120.500 -0.063 0.000 2.280 80 R HA 0.057 4.396 4.340 -0.001 0.000 0.195 80 R C 0.687 176.970 176.300 -0.028 0.000 0.935 80 R CA -0.116 55.961 56.100 -0.038 0.000 1.033 80 R CB 0.211 30.490 30.300 -0.035 0.000 0.964 80 R HN 0.229 nan 8.270 nan 0.000 0.489 81 N N 0.325 119.006 118.700 -0.031 0.000 2.434 81 N HA 0.075 4.814 4.740 -0.001 0.000 0.272 81 N C 0.322 175.828 175.510 -0.007 0.000 1.040 81 N CA 0.097 53.136 53.050 -0.018 0.000 0.956 81 N CB 1.812 40.288 38.487 -0.019 0.000 1.108 81 N HN 0.026 nan 8.380 nan 0.000 0.481 82 A N 4.155 126.974 122.820 -0.002 0.000 2.015 82 A HA -0.103 4.216 4.320 -0.001 0.000 0.219 82 A C 1.922 179.512 177.584 0.011 0.000 1.163 82 A CA 1.361 53.400 52.037 0.004 0.000 0.646 82 A CB 0.024 19.026 19.000 0.003 0.000 0.806 82 A HN 0.697 nan 8.150 nan 0.000 0.448 83 K N -0.572 119.835 120.400 0.011 0.000 2.166 83 K HA 0.247 4.566 4.320 -0.001 0.000 0.201 83 K C 1.675 178.291 176.600 0.027 0.000 1.052 83 K CA 0.673 56.970 56.287 0.017 0.000 0.969 83 K CB -0.153 32.357 32.500 0.017 0.000 0.761 83 K HN 0.468 nan 8.250 nan 0.000 0.459 84 L N 0.233 121.470 121.223 0.024 0.000 2.127 84 L HA 0.018 4.357 4.340 -0.001 0.000 0.203 84 L C 2.316 179.229 176.870 0.072 0.000 1.080 84 L CA 0.794 55.658 54.840 0.041 0.000 0.768 84 L CB -0.328 41.743 42.059 0.020 0.000 0.924 84 L HN 0.076 nan 8.230 nan 0.000 0.444 85 K N 0.722 121.147 120.400 0.042 0.000 2.059 85 K HA -0.191 4.128 4.320 -0.001 0.000 0.212 85 K C -0.564 176.106 176.600 0.118 0.000 1.050 85 K CA 1.898 58.225 56.287 0.066 0.000 0.927 85 K CB -0.776 31.740 32.500 0.027 0.000 0.714 85 K HN 0.170 nan 8.250 nan 0.000 0.447 86 P HA -0.108 nan 4.420 nan 0.000 0.218 86 P C 1.305 178.659 177.300 0.090 0.000 1.149 86 P CA 0.921 64.066 63.100 0.075 0.000 0.817 86 P CB 0.063 31.790 31.700 0.045 0.000 0.785 87 V N -1.296 118.680 119.914 0.102 0.000 2.323 87 V HA -0.243 3.877 4.120 -0.001 0.000 0.244 87 V C 2.398 178.582 176.094 0.149 0.000 1.041 87 V CA 1.538 63.902 62.300 0.106 0.000 1.025 87 V CB -1.452 30.425 31.823 0.090 0.000 0.656 87 V HN -0.000 nan 8.190 nan 0.000 0.451 88 Y N 1.512 121.845 120.300 0.055 0.000 2.128 88 Y HA -0.285 4.263 4.550 -0.003 0.000 0.284 88 Y C 2.434 178.365 175.900 0.051 0.000 1.154 88 Y CA 2.186 60.320 58.100 0.057 0.000 1.149 88 Y CB -0.256 38.227 38.460 0.038 0.000 0.976 88 Y HN 0.293 nan 8.280 nan 0.000 0.505 89 D N -0.834 119.678 120.400 0.186 0.000 2.218 89 D HA -0.164 4.475 4.640 -0.001 0.000 0.204 89 D C 2.324 178.640 176.300 0.028 0.000 0.976 89 D CA 1.552 55.611 54.000 0.097 0.000 0.853 89 D CB -0.424 40.443 40.800 0.111 0.000 0.939 89 D HN 0.466 nan 8.370 nan 0.000 0.481 90 S N -0.673 115.052 115.700 0.042 0.000 2.527 90 S HA 0.031 4.500 4.470 -0.001 0.000 0.222 90 S C 0.916 175.549 174.600 0.055 0.000 0.985 90 S CA -0.154 58.075 58.200 0.048 0.000 0.921 90 S CB -0.079 63.157 63.200 0.060 0.000 0.772 90 S HN 0.075 nan 8.310 nan 0.000 0.529 91 L N 2.460 123.681 121.223 -0.004 0.000 2.387 91 L HA 0.472 4.811 4.340 -0.001 0.000 0.266 91 L C 0.482 177.291 176.870 -0.102 0.000 1.059 91 L CA -1.149 53.684 54.840 -0.011 0.000 0.801 91 L CB 0.607 42.642 42.059 -0.041 0.000 1.223 91 L HN 0.263 nan 8.230 nan 0.000 0.456 92 N N 0.715 119.345 118.700 -0.116 0.000 2.366 92 N HA 0.194 4.933 4.740 -0.001 0.000 0.277 92 N C 0.597 175.986 175.510 -0.202 0.000 1.275 92 N CA 0.024 52.987 53.050 -0.145 0.000 0.964 92 N CB 0.339 38.742 38.487 -0.140 0.000 1.167 92 N HN 0.631 nan 8.380 nan 0.000 0.568 93 A N -0.367 122.353 122.820 -0.168 0.000 1.902 93 A HA -0.066 4.254 4.320 -0.001 0.000 0.217 93 A C 2.132 179.580 177.584 -0.227 0.000 1.181 93 A CA 1.783 53.730 52.037 -0.150 0.000 0.623 93 A CB -1.089 17.881 19.000 -0.051 0.000 0.818 93 A HN 0.433 nan 8.150 nan 0.000 0.443 94 V N -0.100 119.596 119.914 -0.364 0.000 2.307 94 V HA -0.224 3.895 4.120 -0.001 0.000 0.245 94 V C 2.577 178.299 176.094 -0.619 0.000 1.045 94 V CA 2.104 63.983 62.300 -0.702 0.000 1.024 94 V CB -0.803 30.449 31.823 -0.952 0.000 0.651 94 V HN 0.512 nan 8.190 nan 0.000 0.449 95 R N -0.350 119.871 120.500 -0.466 0.000 2.148 95 R HA -0.080 4.259 4.340 -0.001 0.000 0.227 95 R C 2.517 178.651 176.300 -0.277 0.000 1.103 95 R CA 1.048 56.919 56.100 -0.381 0.000 0.983 95 R CB -0.294 29.880 30.300 -0.209 0.000 0.874 95 R HN 0.473 nan 8.270 nan 0.000 0.451 96 R N 0.389 120.724 120.500 -0.275 0.000 2.081 96 R HA -0.085 4.254 4.340 -0.001 0.000 0.235 96 R C 2.368 178.614 176.300 -0.090 0.000 1.131 96 R CA 1.346 57.284 56.100 -0.270 0.000 0.960 96 R CB -0.373 29.636 30.300 -0.485 0.000 0.856 96 R HN 0.191 nan 8.270 nan 0.000 0.436 97 A N 1.348 124.080 122.820 -0.147 0.000 1.892 97 A HA -0.241 4.078 4.320 -0.001 0.000 0.218 97 A C 2.384 179.868 177.584 -0.167 0.000 1.188 97 A CA 2.058 54.036 52.037 -0.099 0.000 0.631 97 A CB -0.843 18.138 19.000 -0.032 0.000 0.822 97 A HN 0.442 nan 8.150 nan 0.000 0.447 98 A N -1.001 121.593 122.820 -0.376 0.000 1.908 98 A HA -0.059 4.260 4.320 -0.001 0.000 0.218 98 A C 2.160 179.560 177.584 -0.307 0.000 1.181 98 A CA 1.827 53.522 52.037 -0.570 0.000 0.627 98 A CB -0.562 17.565 19.000 -1.456 0.000 0.818 98 A HN 0.669 nan 8.150 nan 0.000 0.445 99 L N -0.302 120.886 121.223 -0.060 0.000 2.109 99 L HA 0.008 4.347 4.340 -0.001 0.000 0.207 99 L C 2.180 179.121 176.870 0.118 0.000 1.086 99 L CA 1.396 56.372 54.840 0.226 0.000 0.760 99 L CB -0.315 41.941 42.059 0.329 0.000 0.910 99 L HN 0.430 nan 8.230 nan 0.000 0.437 100 I N -0.509 120.118 120.570 0.095 0.000 2.315 100 I HA -0.279 3.890 4.170 -0.001 0.000 0.248 100 I C 2.348 178.499 176.117 0.057 0.000 1.117 100 I CA 1.122 62.465 61.300 0.071 0.000 1.404 100 I CB -0.610 37.415 38.000 0.042 0.000 1.071 100 I HN 0.412 nan 8.210 nan 0.000 0.419 101 N N 1.574 120.283 118.700 0.016 0.000 2.018 101 N HA -0.224 4.515 4.740 -0.001 0.000 0.196 101 N C 1.986 177.570 175.510 0.123 0.000 1.043 101 N CA 1.930 55.009 53.050 0.048 0.000 0.856 101 N CB -0.179 38.327 38.487 0.031 0.000 1.042 101 N HN 0.252 nan 8.380 nan 0.000 0.423 102 M N 0.156 119.785 119.600 0.047 0.000 2.089 102 M HA -0.193 4.286 4.480 -0.001 0.000 0.257 102 M C 2.253 178.516 176.300 -0.063 0.000 1.071 102 M CA 1.484 56.728 55.300 -0.093 0.000 1.096 102 M CB -0.368 32.073 32.600 -0.265 0.000 1.330 102 M HN -0.011 nan 8.290 nan 0.000 0.403 103 V N -0.349 119.564 119.914 -0.001 0.000 2.343 103 V HA -0.268 3.851 4.120 -0.001 0.000 0.247 103 V C 2.079 178.219 176.094 0.077 0.000 1.051 103 V CA 1.868 64.173 62.300 0.009 0.000 1.036 103 V CB -0.833 30.996 31.823 0.010 0.000 0.654 103 V HN 0.374 nan 8.190 nan 0.000 0.451 104 F N 0.636 120.577 119.950 -0.016 0.000 2.134 104 F HA -0.249 4.277 4.527 -0.002 0.000 0.299 104 F C 2.602 178.423 175.800 0.036 0.000 1.097 104 F CA 2.395 60.406 58.000 0.018 0.000 1.264 104 F CB -0.107 38.923 39.000 0.049 0.000 1.001 104 F HN 0.124 nan 8.300 nan 0.000 0.479 105 Q N -0.008 119.969 119.800 0.295 0.000 2.137 105 Q HA -0.154 4.185 4.340 -0.001 0.000 0.198 105 Q C 1.960 178.006 176.000 0.077 0.000 0.960 105 Q CA 1.677 57.610 55.803 0.217 0.000 0.847 105 Q CB -0.050 28.860 28.738 0.287 0.000 0.915 105 Q HN 0.632 nan 8.270 nan 0.000 0.448 106 M N -2.218 117.388 119.600 0.011 0.000 2.306 106 M HA 0.369 4.848 4.480 -0.001 0.000 0.292 106 M C 0.255 176.534 176.300 -0.036 0.000 1.018 106 M CA 0.624 55.911 55.300 -0.022 0.000 1.007 106 M CB 1.333 33.893 32.600 -0.066 0.000 1.510 106 M HN 0.087 nan 8.290 nan 0.000 0.537 107 G N 2.243 111.013 108.800 -0.050 0.000 2.722 107 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.686 107 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.686 107 G C -0.052 174.823 174.900 -0.041 0.000 1.282 107 G CA 0.107 45.177 45.100 -0.051 0.000 0.817 107 G HN 0.627 nan 8.290 nan 0.000 0.605 108 E N 0.050 120.228 120.200 -0.036 0.000 2.085 108 E HA -0.165 4.184 4.350 -0.001 0.000 0.194 108 E C 2.438 179.030 176.600 -0.013 0.000 0.994 108 E CA 2.099 58.482 56.400 -0.028 0.000 0.801 108 E CB -0.219 29.463 29.700 -0.029 0.000 0.743 108 E HN 0.646 nan 8.360 nan 0.000 0.453 109 T N -0.000 114.549 114.554 -0.008 0.000 2.746 109 T HA -0.111 4.238 4.350 -0.001 0.000 0.267 109 T C 1.719 176.439 174.700 0.033 0.000 1.039 109 T CA 1.255 63.360 62.100 0.008 0.000 1.142 109 T CB -0.638 68.232 68.868 0.003 0.000 0.866 109 T HN 0.417 nan 8.240 nan 0.000 0.444 110 G N 1.201 110.021 108.800 0.033 0.000 2.433 110 G HA2 -0.176 3.783 3.960 -0.001 0.000 0.216 110 G HA3 -0.176 3.783 3.960 -0.001 0.000 0.216 110 G C 1.714 176.694 174.900 0.133 0.000 1.186 110 G CA 0.963 46.114 45.100 0.085 0.000 0.779 110 G HN 0.437 nan 8.290 nan 0.000 0.543 111 V N 1.781 121.693 119.914 -0.004 0.000 2.343 111 V HA -0.143 3.976 4.120 -0.001 0.000 0.247 111 V C 3.338 179.471 176.094 0.064 0.000 1.051 111 V CA 1.911 64.157 62.300 -0.091 0.000 1.036 111 V CB -0.996 30.711 31.823 -0.193 0.000 0.654 111 V HN 0.474 nan 8.190 nan 0.000 0.451 112 A N 0.721 123.572 122.820 0.052 0.000 2.024 112 A HA -0.124 4.195 4.320 -0.001 0.000 0.220 112 A C 2.272 179.913 177.584 0.095 0.000 1.164 112 A CA 1.795 53.867 52.037 0.058 0.000 0.643 112 A CB -0.996 18.022 19.000 0.030 0.000 0.806 112 A HN 0.580 nan 8.150 nan 0.000 0.451 113 G N -2.162 106.722 108.800 0.141 0.000 2.744 113 G HA2 0.082 4.041 3.960 -0.001 0.000 0.211 113 G HA3 0.082 4.041 3.960 -0.001 0.000 0.211 113 G C 0.528 175.485 174.900 0.094 0.000 1.143 113 G CA -0.050 45.112 45.100 0.102 0.000 0.788 113 G HN 0.460 nan 8.290 nan 0.000 0.534 114 F N 1.946 121.872 119.950 -0.039 0.000 2.833 114 F HA 0.162 4.688 4.527 -0.003 0.000 0.327 114 F C 2.036 177.810 175.800 -0.043 0.000 1.184 114 F CA -0.473 57.501 58.000 -0.042 0.000 1.328 114 F CB -0.042 38.916 39.000 -0.070 0.000 1.440 114 F HN -0.037 nan 8.300 nan 0.000 0.569 115 T N -0.363 114.225 114.554 0.056 0.000 2.620 115 T HA -0.281 4.069 4.350 -0.001 0.000 0.267 115 T C 1.950 176.656 174.700 0.009 0.000 1.044 115 T CA 1.863 63.977 62.100 0.023 0.000 1.161 115 T CB -0.122 68.743 68.868 -0.004 0.000 0.862 115 T HN 0.368 nan 8.240 nan 0.000 0.438 116 N N 0.766 119.463 118.700 -0.006 0.000 2.142 116 N HA -0.005 4.734 4.740 -0.001 0.000 0.186 116 N C 2.247 177.752 175.510 -0.009 0.000 1.023 116 N CA 1.027 54.068 53.050 -0.016 0.000 0.852 116 N CB -0.606 37.864 38.487 -0.029 0.000 0.998 116 N HN 0.279 nan 8.380 nan 0.000 0.424 117 S N 1.264 116.980 115.700 0.027 0.000 2.368 117 S HA 0.027 4.496 4.470 -0.001 0.000 0.225 117 S C 2.134 176.711 174.600 -0.039 0.000 1.030 117 S CA 0.644 58.854 58.200 0.018 0.000 0.999 117 S CB -0.279 62.987 63.200 0.111 0.000 0.844 117 S HN 0.235 nan 8.310 nan 0.000 0.459 118 L N 1.181 122.399 121.223 -0.008 0.000 2.046 118 L HA -0.112 4.227 4.340 -0.001 0.000 0.208 118 L C 2.731 179.576 176.870 -0.043 0.000 1.077 118 L CA 1.360 56.180 54.840 -0.032 0.000 0.747 118 L CB -0.503 41.559 42.059 0.005 0.000 0.896 118 L HN 0.275 nan 8.230 nan 0.000 0.432 119 R N 0.403 120.882 120.500 -0.036 0.000 2.096 119 R HA -0.159 4.180 4.340 -0.001 0.000 0.235 119 R C 2.245 178.495 176.300 -0.084 0.000 1.127 119 R CA 1.484 57.555 56.100 -0.049 0.000 0.968 119 R CB -0.148 30.130 30.300 -0.038 0.000 0.861 119 R HN 0.303 nan 8.270 nan 0.000 0.440 120 M N 0.367 119.911 119.600 -0.093 0.000 2.254 120 M HA -0.094 4.386 4.480 -0.001 0.000 0.265 120 M C 2.086 178.263 176.300 -0.206 0.000 1.066 120 M CA 1.295 56.513 55.300 -0.137 0.000 1.123 120 M CB 0.045 32.582 32.600 -0.106 0.000 1.388 120 M HN 0.172 nan 8.290 nan 0.000 0.425 121 L N -0.599 120.530 121.223 -0.157 0.000 2.072 121 L HA -0.190 4.149 4.340 -0.001 0.000 0.205 121 L C 2.522 179.301 176.870 -0.153 0.000 1.079 121 L CA 1.216 55.973 54.840 -0.138 0.000 0.752 121 L CB -0.629 41.402 42.059 -0.047 0.000 0.906 121 L HN 0.339 nan 8.230 nan 0.000 0.436 122 Q N 0.154 119.898 119.800 -0.092 0.000 2.226 122 Q HA -0.226 4.114 4.340 -0.001 0.000 0.204 122 Q C 1.726 177.651 176.000 -0.126 0.000 0.975 122 Q CA 1.341 57.106 55.803 -0.062 0.000 0.866 122 Q CB 0.136 28.855 28.738 -0.033 0.000 0.915 122 Q HN 0.540 nan 8.270 nan 0.000 0.440 123 Q N -0.324 119.354 119.800 -0.203 0.000 2.246 123 Q HA 0.075 4.414 4.340 -0.001 0.000 0.202 123 Q C -0.549 175.217 176.000 -0.389 0.000 0.883 123 Q CA -0.063 55.604 55.803 -0.226 0.000 0.952 123 Q CB 0.678 29.302 28.738 -0.190 0.000 1.078 123 Q HN 0.169 nan 8.270 nan 0.000 0.493 124 K N 0.456 120.462 120.400 -0.657 0.000 3.069 124 K HA -0.204 4.115 4.320 -0.001 0.000 0.267 124 K C -0.629 175.140 176.600 -1.384 0.000 1.082 124 K CA 0.738 56.195 56.287 -1.383 0.000 0.782 124 K CB -1.393 30.708 32.500 -0.664 0.000 1.230 124 K HN 0.336 nan 8.250 nan 0.000 0.488 125 R N 0.288 120.268 120.500 -0.867 0.000 3.171 125 R HA 0.102 4.441 4.340 -0.001 0.000 0.241 125 R C 0.887 176.970 176.300 -0.362 0.000 1.421 125 R CA -0.327 55.468 56.100 -0.509 0.000 1.444 125 R CB -0.200 29.933 30.300 -0.277 0.000 1.247 125 R HN 0.261 nan 8.270 nan 0.000 0.636 126 W N 0.838 122.137 121.300 -0.001 0.000 2.317 126 W HA -0.204 4.455 4.660 -0.000 0.000 0.318 126 W C 1.311 177.841 176.519 0.018 0.000 1.227 126 W CA 0.622 57.976 57.345 0.015 0.000 1.269 126 W CB -0.155 29.325 29.460 0.033 0.000 1.155 126 W HN 0.363 nan 8.180 nan 0.000 0.484 127 D N 0.217 120.731 120.400 0.189 0.000 2.144 127 D HA -0.151 4.488 4.640 -0.001 0.000 0.199 127 D C 1.803 178.142 176.300 0.065 0.000 0.984 127 D CA 1.644 55.715 54.000 0.118 0.000 0.834 127 D CB -0.531 40.318 40.800 0.081 0.000 0.955 127 D HN 0.354 nan 8.370 nan 0.000 0.465 128 E N 0.602 120.815 120.200 0.020 0.000 2.107 128 E HA -0.019 4.330 4.350 -0.001 0.000 0.191 128 E C 2.071 178.674 176.600 0.004 0.000 0.982 128 E CA 0.916 57.313 56.400 -0.004 0.000 0.809 128 E CB -0.051 29.626 29.700 -0.038 0.000 0.756 128 E HN 0.197 nan 8.360 nan 0.000 0.459 129 A N 1.740 124.567 122.820 0.012 0.000 1.898 129 A HA -0.062 4.257 4.320 -0.001 0.000 0.216 129 A C 2.444 180.065 177.584 0.060 0.000 1.181 129 A CA 1.517 53.562 52.037 0.013 0.000 0.620 129 A CB -0.716 18.278 19.000 -0.011 0.000 0.819 129 A HN 0.283 nan 8.150 nan 0.000 0.442 130 A N -0.440 122.443 122.820 0.106 0.000 1.883 130 A HA -0.069 4.250 4.320 -0.001 0.000 0.217 130 A C 2.250 179.869 177.584 0.058 0.000 1.186 130 A CA 1.988 54.099 52.037 0.124 0.000 0.624 130 A CB -1.024 18.059 19.000 0.139 0.000 0.822 130 A HN 0.403 nan 8.150 nan 0.000 0.444 131 V N 1.069 120.999 119.914 0.027 0.000 2.295 131 V HA -0.268 3.851 4.120 -0.001 0.000 0.246 131 V C 2.524 178.605 176.094 -0.021 0.000 1.049 131 V CA 2.176 64.466 62.300 -0.016 0.000 1.024 131 V CB -0.922 30.894 31.823 -0.011 0.000 0.648 131 V HN 0.764 nan 8.190 nan 0.000 0.447 132 N N 0.138 118.843 118.700 0.008 0.000 2.188 132 N HA -0.122 4.617 4.740 -0.001 0.000 0.184 132 N C 1.856 177.414 175.510 0.079 0.000 1.018 132 N CA 1.279 54.341 53.050 0.019 0.000 0.858 132 N CB -0.057 38.438 38.487 0.013 0.000 0.989 132 N HN 0.436 nan 8.380 nan 0.000 0.426 133 L N 0.679 121.989 121.223 0.144 0.000 2.191 133 L HA -0.074 4.265 4.340 -0.001 0.000 0.212 133 L C 2.396 179.447 176.870 0.301 0.000 1.103 133 L CA 0.947 55.987 54.840 0.333 0.000 0.769 133 L CB -0.264 42.023 42.059 0.380 0.000 0.908 133 L HN 0.167 nan 8.230 nan 0.000 0.438 134 A N -0.384 122.421 122.820 -0.025 0.000 2.119 134 A HA -0.062 4.257 4.320 -0.001 0.000 0.216 134 A C 1.182 178.603 177.584 -0.271 0.000 1.152 134 A CA 0.494 52.250 52.037 -0.468 0.000 0.708 134 A CB -0.195 18.239 19.000 -0.943 0.000 0.805 134 A HN 0.268 nan 8.150 nan 0.000 0.460 135 K N 1.853 122.217 120.400 -0.060 0.000 2.307 135 K HA 0.272 4.591 4.320 -0.001 0.000 0.240 135 K C -0.583 176.049 176.600 0.053 0.000 1.214 135 K CA 0.185 56.467 56.287 -0.010 0.000 1.149 135 K CB -0.070 32.415 32.500 -0.025 0.000 1.668 135 K HN 0.449 nan 8.250 nan 0.000 0.314 136 S N -0.976 114.816 115.700 0.153 0.000 2.579 136 S HA 0.304 4.773 4.470 -0.001 0.000 0.272 136 S C 0.579 175.337 174.600 0.263 0.000 1.141 136 S CA -1.185 57.138 58.200 0.206 0.000 0.843 136 S CB 2.066 65.529 63.200 0.439 0.000 1.122 136 S HN 0.469 nan 8.310 nan 0.000 0.468 137 R N -0.210 120.422 120.500 0.220 0.000 2.105 137 R HA -0.141 4.198 4.340 -0.001 0.000 0.239 137 R C 1.849 178.336 176.300 0.311 0.000 1.135 137 R CA 2.140 58.369 56.100 0.215 0.000 0.967 137 R CB -0.458 29.946 30.300 0.174 0.000 0.861 137 R HN 0.820 nan 8.270 nan 0.000 0.442 138 W N 0.509 121.948 121.300 0.232 0.000 2.318 138 W HA -0.314 4.346 4.660 -0.000 0.000 0.313 138 W C 1.883 178.539 176.519 0.229 0.000 1.221 138 W CA 1.983 59.477 57.345 0.248 0.000 1.266 138 W CB -0.884 28.785 29.460 0.348 0.000 1.150 138 W HN 0.195 nan 8.180 nan 0.000 0.496 139 Y N 1.442 121.742 120.300 0.000 0.000 2.200 139 Y HA -0.191 4.358 4.550 -0.001 0.000 0.290 139 Y C 2.195 178.002 175.900 -0.155 0.000 1.137 139 Y CA 2.667 60.600 58.100 -0.278 0.000 1.163 139 Y CB -0.994 37.422 38.460 -0.073 0.000 0.988 139 Y HN 0.032 nan 8.280 nan 0.000 0.518 140 N N -0.658 118.100 118.700 0.095 0.000 2.166 140 N HA -0.188 4.551 4.740 -0.001 0.000 0.186 140 N C 1.732 177.202 175.510 -0.067 0.000 1.019 140 N CA 1.308 54.366 53.050 0.013 0.000 0.856 140 N CB -0.075 38.474 38.487 0.103 0.000 0.993 140 N HN 0.342 nan 8.380 nan 0.000 0.426 141 Q N -0.450 119.330 119.800 -0.032 0.000 2.137 141 Q HA 0.030 4.369 4.340 -0.001 0.000 0.198 141 Q C 0.435 176.382 176.000 -0.088 0.000 0.960 141 Q CA 1.112 56.897 55.803 -0.029 0.000 0.847 141 Q CB 0.229 28.997 28.738 0.049 0.000 0.915 141 Q HN 0.442 nan 8.270 nan 0.000 0.448 142 T N -2.334 112.111 114.554 -0.183 0.000 3.658 142 T HA 0.268 4.617 4.350 -0.001 0.000 0.245 142 T C -2.345 172.130 174.700 -0.376 0.000 1.292 142 T CA -1.379 60.597 62.100 -0.205 0.000 1.598 142 T CB 1.197 69.999 68.868 -0.108 0.000 0.861 142 T HN -0.096 nan 8.240 nan 0.000 0.663 143 P HA -0.112 nan 4.420 nan 0.000 0.215 143 P C 1.266 178.290 177.300 -0.460 0.000 1.153 143 P CA 1.178 63.885 63.100 -0.654 0.000 0.853 143 P CB 0.178 31.520 31.700 -0.597 0.000 0.788 144 N N -0.235 118.299 118.700 -0.277 0.000 2.216 144 N HA -0.121 4.618 4.740 -0.001 0.000 0.183 144 N C 2.009 177.420 175.510 -0.165 0.000 1.017 144 N CA 0.890 53.825 53.050 -0.192 0.000 0.861 144 N CB -0.637 37.769 38.487 -0.134 0.000 0.986 144 N HN 0.214 nan 8.380 nan 0.000 0.428 145 R N 1.165 121.578 120.500 -0.146 0.000 2.070 145 R HA -0.006 4.333 4.340 -0.001 0.000 0.233 145 R C 2.128 178.379 176.300 -0.083 0.000 1.137 145 R CA 1.519 57.584 56.100 -0.059 0.000 0.945 145 R CB -0.333 29.978 30.300 0.020 0.000 0.845 145 R HN 0.118 nan 8.270 nan 0.000 0.430 146 A N 1.372 123.991 122.820 -0.335 0.000 1.892 146 A HA -0.222 4.097 4.320 -0.001 0.000 0.218 146 A C 2.048 179.537 177.584 -0.159 0.000 1.188 146 A CA 1.993 53.664 52.037 -0.611 0.000 0.631 146 A CB -0.515 17.683 19.000 -1.335 0.000 0.822 146 A HN 0.447 nan 8.150 nan 0.000 0.447 147 K N -0.731 119.612 120.400 -0.094 0.000 2.103 147 K HA -0.150 4.169 4.320 -0.001 0.000 0.207 147 K C 2.308 178.928 176.600 0.034 0.000 1.048 147 K CA 1.501 57.818 56.287 0.049 0.000 0.930 147 K CB -0.210 32.293 32.500 0.005 0.000 0.716 147 K HN 0.422 nan 8.250 nan 0.000 0.444 148 R N 0.478 120.956 120.500 -0.036 0.000 2.073 148 R HA -0.100 4.239 4.340 -0.001 0.000 0.234 148 R C 2.347 178.707 176.300 0.099 0.000 1.134 148 R CA 1.325 57.376 56.100 -0.082 0.000 0.952 148 R CB -0.472 29.632 30.300 -0.326 0.000 0.850 148 R HN 0.017 nan 8.270 nan 0.000 0.433 149 V N 1.421 121.460 119.914 0.208 0.000 2.358 149 V HA -0.225 3.894 4.120 -0.001 0.000 0.246 149 V C 2.276 178.541 176.094 0.285 0.000 1.047 149 V CA 1.662 64.132 62.300 0.282 0.000 1.035 149 V CB -0.395 31.705 31.823 0.462 0.000 0.658 149 V HN 0.264 nan 8.190 nan 0.000 0.452 150 I N 0.076 120.872 120.570 0.377 0.000 2.208 150 I HA -0.264 3.905 4.170 -0.001 0.000 0.245 150 I C 2.523 178.800 176.117 0.267 0.000 1.097 150 I CA 1.917 63.457 61.300 0.400 0.000 1.363 150 I CB -0.577 37.618 38.000 0.325 0.000 1.051 150 I HN 0.311 nan 8.210 nan 0.000 0.413 151 T N -0.214 114.435 114.554 0.158 0.000 2.821 151 T HA -0.139 4.210 4.350 -0.001 0.000 0.267 151 T C 1.891 176.622 174.700 0.051 0.000 1.046 151 T CA 1.881 64.038 62.100 0.095 0.000 1.139 151 T CB -0.273 68.626 68.868 0.052 0.000 0.871 151 T HN 0.384 nan 8.240 nan 0.000 0.454 152 T N 1.555 116.124 114.554 0.026 0.000 2.746 152 T HA -0.022 4.327 4.350 -0.001 0.000 0.267 152 T C 1.593 176.177 174.700 -0.193 0.000 1.039 152 T CA 1.112 63.138 62.100 -0.123 0.000 1.142 152 T CB -0.541 68.226 68.868 -0.168 0.000 0.866 152 T HN 0.374 nan 8.240 nan 0.000 0.444 153 F N 0.946 120.868 119.950 -0.048 0.000 2.186 153 F HA 0.032 4.558 4.527 -0.001 0.000 0.299 153 F C 2.780 178.513 175.800 -0.112 0.000 1.090 153 F CA 0.803 58.755 58.000 -0.080 0.000 1.307 153 F CB -0.124 38.925 39.000 0.081 0.000 1.019 153 F HN -0.049 nan 8.300 nan 0.000 0.489 154 R N 0.245 120.859 120.500 0.190 0.000 2.066 154 R HA -0.161 4.178 4.340 -0.001 0.000 0.232 154 R C 2.304 178.595 176.300 -0.016 0.000 1.131 154 R CA 2.052 58.243 56.100 0.151 0.000 0.955 154 R CB -0.515 29.882 30.300 0.162 0.000 0.851 154 R HN 0.361 nan 8.270 nan 0.000 0.432 155 T N -3.825 110.683 114.554 -0.075 0.000 3.044 155 T HA 0.140 4.489 4.350 -0.001 0.000 0.255 155 T C 1.366 175.916 174.700 -0.250 0.000 1.073 155 T CA 0.840 62.867 62.100 -0.122 0.000 1.125 155 T CB 0.332 69.162 68.868 -0.064 0.000 0.908 155 T HN 0.451 nan 8.240 nan 0.000 0.480 156 G N 1.460 110.056 108.800 -0.339 0.000 2.155 156 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.257 156 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.257 156 G C 0.312 174.994 174.900 -0.365 0.000 0.983 156 G CA 1.015 45.858 45.100 -0.429 0.000 0.676 156 G HN 1.266 nan 8.290 nan 0.000 0.528 157 T N -4.618 109.764 114.554 -0.287 0.000 2.883 157 T HA 0.599 4.948 4.350 -0.001 0.000 0.284 157 T C 0.463 175.033 174.700 -0.216 0.000 1.041 157 T CA -0.341 61.623 62.100 -0.227 0.000 1.007 157 T CB 1.377 70.205 68.868 -0.066 0.000 1.220 157 T HN 0.285 nan 8.240 nan 0.000 0.552 158 W N 0.065 121.368 121.300 0.005 0.000 3.239 158 W HA 0.243 4.902 4.660 -0.001 0.000 0.368 158 W C 1.027 177.615 176.519 0.115 0.000 1.154 158 W CA -0.580 56.804 57.345 0.066 0.000 1.860 158 W CB 0.231 29.707 29.460 0.025 0.000 1.094 158 W HN 0.725 nan 8.180 nan 0.000 0.643 159 D N 0.986 121.535 120.400 0.247 0.000 2.149 159 D HA -0.242 4.397 4.640 -0.001 0.000 0.194 159 D C 2.238 178.613 176.300 0.125 0.000 1.001 159 D CA 1.882 55.975 54.000 0.155 0.000 0.849 159 D CB -0.688 40.158 40.800 0.078 0.000 0.939 159 D HN 0.165 nan 8.370 nan 0.000 0.449 160 A N -0.556 122.327 122.820 0.104 0.000 2.178 160 A HA -0.171 4.149 4.320 -0.001 0.000 0.218 160 A C 1.159 178.603 177.584 -0.235 0.000 1.157 160 A CA 0.943 52.936 52.037 -0.074 0.000 0.689 160 A CB -0.610 18.310 19.000 -0.132 0.000 0.787 160 A HN 0.316 nan 8.150 nan 0.000 0.465 161 Y N -0.693 119.673 120.300 0.111 0.000 2.584 161 Y HA 0.295 4.844 4.550 -0.002 0.000 0.254 161 Y C 0.723 176.650 175.900 0.045 0.000 1.177 161 Y CA -0.138 58.015 58.100 0.088 0.000 1.216 161 Y CB 0.387 38.928 38.460 0.134 0.000 1.172 161 Y HN 0.141 nan 8.280 nan 0.000 0.529 162 K N 0.000 120.482 120.400 0.137 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.337 56.287 0.083 0.000 0.838 162 K CB 0.000 32.554 32.500 0.089 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543