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 2a6m_1_B DATA FIRST_RESID 3 DATA SEQUENCE NAVLYKSNHN VVYSCKYHIV WCPKYRRKVL VGAVEMRLKE IIQEVAKELR DATA SEQUENCE VEIIEMQTDK DHIHILADID PSFGVMKFIK TAKGRSSRIL RQEFNHLKTK DATA SEQUENCE LPTLWTNSCF ISTVGGAPLN VVKQYIENQQ NSNRPKQKEK WKSYVDNLQT 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.508 175.510 -0.003 0.000 1.280 3 N CA 0.000 53.061 53.050 0.018 0.000 0.885 3 N CB 0.000 38.503 38.487 0.026 0.000 1.341 4 A N -0.017 122.804 122.820 0.001 0.000 3.408 4 A HA -0.178 4.142 4.320 0.000 0.000 0.269 4 A C 0.133 177.684 177.584 -0.054 0.000 1.124 4 A CA 1.417 53.444 52.037 -0.016 0.000 0.999 4 A CB -2.369 16.618 19.000 -0.021 0.000 1.067 4 A HN 0.384 nan 8.150 nan 0.000 0.815 5 V N 0.448 120.315 119.914 -0.079 0.000 2.493 5 V HA 0.299 4.419 4.120 0.000 0.000 0.292 5 V C 0.592 176.528 176.094 -0.264 0.000 1.016 5 V CA 0.837 62.993 62.300 -0.241 0.000 1.097 5 V CB 0.762 32.380 31.823 -0.343 0.000 0.947 5 V HN 0.582 nan 8.190 nan 0.000 0.479 6 L N 6.971 128.031 121.223 -0.272 0.000 2.307 6 L HA 0.574 4.915 4.340 0.000 0.000 0.282 6 L C -0.678 176.048 176.870 -0.240 0.000 1.051 6 L CA 0.109 54.864 54.840 -0.141 0.000 0.804 6 L CB 1.054 43.067 42.059 -0.076 0.000 1.197 6 L HN 0.536 nan 8.230 nan 0.000 0.431 7 Y N 2.709 123.000 120.300 -0.014 0.000 2.598 7 Y HA 0.630 5.180 4.550 0.000 0.000 0.340 7 Y C -0.473 175.414 175.900 -0.022 0.000 1.038 7 Y CA -0.780 57.310 58.100 -0.017 0.000 1.100 7 Y CB 1.735 40.183 38.460 -0.020 0.000 1.281 7 Y HN 0.526 nan 8.280 nan 0.000 0.488 8 K N -0.248 120.254 120.400 0.172 0.000 2.422 8 K HA 0.837 5.157 4.320 0.000 0.000 0.251 8 K C -1.423 175.201 176.600 0.040 0.000 0.933 8 K CA -0.858 55.472 56.287 0.071 0.000 0.798 8 K CB 2.161 34.686 32.500 0.042 0.000 1.238 8 K HN 0.546 nan 8.250 nan 0.000 0.428 9 S N 1.585 117.271 115.700 -0.024 0.000 2.557 9 S HA 0.508 4.978 4.470 0.000 0.000 0.291 9 S C -1.252 173.280 174.600 -0.113 0.000 1.116 9 S CA -0.933 57.211 58.200 -0.093 0.000 0.992 9 S CB 0.682 63.773 63.200 -0.181 0.000 1.028 9 S HN 0.742 nan 8.310 nan 0.000 0.484 10 N N 1.108 119.759 118.700 -0.081 0.000 2.269 10 N HA 0.495 5.235 4.740 0.000 0.000 0.304 10 N C -1.505 174.049 175.510 0.073 0.000 1.072 10 N CA -0.738 52.302 53.050 -0.016 0.000 0.802 10 N CB 1.449 39.958 38.487 0.036 0.000 1.348 10 N HN 0.762 nan 8.380 nan 0.000 0.484 11 H N 0.483 119.561 119.070 0.015 0.000 3.078 11 H HA 0.281 4.837 4.556 0.000 0.000 0.319 11 H C -1.205 174.140 175.328 0.028 0.000 0.995 11 H CA -0.705 55.351 56.048 0.013 0.000 1.417 11 H CB 1.059 30.813 29.762 -0.013 0.000 1.598 11 H HN 0.395 nan 8.280 nan 0.000 0.515 12 N N 3.472 122.264 118.700 0.153 0.000 2.372 12 N HA 0.327 5.067 4.740 0.000 0.000 0.291 12 N C -1.341 174.236 175.510 0.111 0.000 1.024 12 N CA -0.366 52.757 53.050 0.122 0.000 0.873 12 N CB 2.059 40.621 38.487 0.126 0.000 1.206 12 N HN 0.222 nan 8.380 nan 0.000 0.486 13 V N 2.498 122.480 119.914 0.114 0.000 2.709 13 V HA 0.465 4.585 4.120 0.000 0.000 0.308 13 V C -0.378 175.822 176.094 0.176 0.000 1.062 13 V CA -0.837 61.537 62.300 0.124 0.000 0.901 13 V CB 2.051 33.921 31.823 0.078 0.000 1.003 13 V HN 0.374 nan 8.190 nan 0.000 0.425 14 V N 5.489 125.478 119.914 0.124 0.000 2.409 14 V HA 0.687 4.807 4.120 0.000 0.000 0.291 14 V C -0.841 175.295 176.094 0.070 0.000 1.020 14 V CA -0.471 61.848 62.300 0.032 0.000 0.848 14 V CB 1.196 33.022 31.823 0.006 0.000 0.990 14 V HN 0.944 nan 8.190 nan 0.000 0.430 15 Y N 2.119 122.372 120.300 -0.077 0.000 2.670 15 Y HA 0.831 5.381 4.550 0.000 0.000 0.334 15 Y C -0.611 175.261 175.900 -0.047 0.000 1.185 15 Y CA -1.186 56.876 58.100 -0.064 0.000 1.053 15 Y CB 2.042 40.475 38.460 -0.045 0.000 1.298 15 Y HN 0.390 nan 8.280 nan 0.000 0.459 16 S N 1.131 116.900 115.700 0.115 0.000 2.609 16 S HA 0.547 5.017 4.470 0.000 0.000 0.250 16 S C -2.067 172.608 174.600 0.125 0.000 1.112 16 S CA -0.431 57.792 58.200 0.039 0.000 1.102 16 S CB -0.030 63.152 63.200 -0.029 0.000 1.124 16 S HN 0.846 nan 8.310 nan 0.000 0.460 17 C N 5.166 124.602 119.300 0.226 0.000 2.521 17 C HA 0.579 5.039 4.460 0.000 0.000 0.291 17 C C -0.320 174.717 174.990 0.079 0.000 1.074 17 C CA -0.917 58.167 59.018 0.111 0.000 1.495 17 C CB -0.551 27.341 27.740 0.252 0.000 1.862 17 C HN 0.748 nan 8.230 nan 0.000 0.418 18 K N 2.100 122.426 120.400 -0.125 0.000 2.159 18 K HA 0.761 5.081 4.320 0.000 0.000 0.266 18 K C -1.028 175.436 176.600 -0.226 0.000 0.975 18 K CA -0.128 56.124 56.287 -0.058 0.000 0.865 18 K CB 1.002 33.463 32.500 -0.064 0.000 1.087 18 K HN 0.503 nan 8.250 nan 0.000 0.446 19 Y N 0.109 120.382 120.300 -0.044 0.000 2.553 19 Y HA 0.359 4.909 4.550 0.000 0.000 0.347 19 Y C -0.097 175.779 175.900 -0.041 0.000 1.019 19 Y CA -0.888 57.213 58.100 0.001 0.000 1.032 19 Y CB 1.610 40.089 38.460 0.031 0.000 1.284 19 Y HN 0.463 nan 8.280 nan 0.000 0.466 20 H N 2.786 122.029 119.070 0.288 0.000 2.488 20 H HA 0.561 5.117 4.556 0.000 0.000 0.322 20 H C -1.221 174.311 175.328 0.340 0.000 1.078 20 H CA -0.322 55.933 56.048 0.345 0.000 1.260 20 H CB 1.505 31.505 29.762 0.397 0.000 1.425 20 H HN 0.467 nan 8.280 nan 0.000 0.471 21 I N 3.386 124.223 120.570 0.446 0.000 2.533 21 I HA 0.236 4.406 4.170 0.000 0.000 0.290 21 I C -0.432 175.868 176.117 0.305 0.000 1.056 21 I CA -0.782 60.734 61.300 0.361 0.000 1.057 21 I CB 2.137 40.337 38.000 0.334 0.000 1.240 21 I HN 0.292 nan 8.210 nan 0.000 0.423 22 V N 4.635 124.714 119.914 0.274 0.000 2.932 22 V HA 0.928 5.048 4.120 0.000 0.000 0.307 22 V C -2.146 174.074 176.094 0.210 0.000 1.147 22 V CA -0.329 62.024 62.300 0.089 0.000 0.951 22 V CB 1.893 33.684 31.823 -0.053 0.000 1.031 22 V HN 0.977 nan 8.190 nan 0.000 0.426 23 W N 3.170 124.482 121.300 0.020 0.000 3.042 23 W HA 0.918 5.578 4.660 0.000 0.000 0.342 23 W C -1.560 174.991 176.519 0.055 0.000 1.240 23 W CA -1.030 56.308 57.345 -0.012 0.000 1.166 23 W CB 0.592 29.960 29.460 -0.153 0.000 1.469 23 W HN 0.738 nan 8.180 nan 0.000 0.579 24 C N 2.491 122.066 119.300 0.457 0.000 2.779 24 C HA 0.738 5.198 4.460 0.000 0.000 0.314 24 C C -1.834 173.557 174.990 0.668 0.000 1.231 24 C CA -1.369 57.909 59.018 0.433 0.000 1.652 24 C CB 2.182 30.083 27.740 0.268 0.000 2.198 24 C HN 0.463 nan 8.230 nan 0.000 0.483 25 P HA 0.120 nan 4.420 nan 0.000 0.274 25 P C -0.901 176.508 177.300 0.181 0.000 1.256 25 P CA -0.197 63.118 63.100 0.358 0.000 0.795 25 P CB 0.580 32.345 31.700 0.109 0.000 1.038 26 K N 0.385 120.792 120.400 0.012 0.000 2.436 26 K HA -0.047 4.273 4.320 0.000 0.000 0.275 26 K C 0.175 176.763 176.600 -0.020 0.000 0.999 26 K CA 0.293 56.499 56.287 -0.135 0.000 0.980 26 K CB -0.410 31.870 32.500 -0.367 0.000 0.919 26 K HN 0.496 nan 8.250 nan 0.000 0.484 27 Y N 0.634 120.965 120.300 0.052 0.000 4.899 27 Y HA -0.398 4.152 4.550 0.000 0.000 0.241 27 Y C 0.815 176.745 175.900 0.051 0.000 0.976 27 Y CA 0.943 59.067 58.100 0.040 0.000 1.952 27 Y CB -1.091 37.383 38.460 0.022 0.000 1.496 27 Y HN 0.874 nan 8.280 nan 0.000 0.545 28 R N -0.583 120.034 120.500 0.195 0.000 3.878 28 R HA -0.203 4.137 4.340 0.000 0.000 0.330 28 R C 0.141 176.523 176.300 0.137 0.000 1.186 28 R CA 0.915 57.112 56.100 0.161 0.000 0.885 28 R CB -0.857 29.524 30.300 0.136 0.000 1.377 28 R HN 0.300 nan 8.270 nan 0.000 0.523 29 R N 1.716 122.301 120.500 0.142 0.000 2.538 29 R HA -0.014 4.326 4.340 0.000 0.000 0.282 29 R C 0.336 176.680 176.300 0.074 0.000 1.009 29 R CA 0.656 56.815 56.100 0.099 0.000 1.063 29 R CB 0.363 30.723 30.300 0.099 0.000 0.945 29 R HN 0.044 nan 8.270 nan 0.000 0.414 30 K N 3.757 124.191 120.400 0.057 0.000 2.686 30 K HA -0.002 4.319 4.320 0.000 0.000 0.244 30 K C 0.747 177.365 176.600 0.029 0.000 1.262 30 K CA 0.037 56.349 56.287 0.041 0.000 1.199 30 K CB -0.134 32.384 32.500 0.030 0.000 1.428 30 K HN 0.475 nan 8.250 nan 0.000 0.247 31 V N -2.097 117.833 119.914 0.027 0.000 3.608 31 V HA 0.056 4.177 4.120 0.000 0.000 0.269 31 V C 0.757 176.839 176.094 -0.020 0.000 1.245 31 V CA 0.139 62.449 62.300 0.017 0.000 1.138 31 V CB -0.425 31.394 31.823 -0.008 0.000 0.841 31 V HN 0.364 nan 8.190 nan 0.000 0.451 32 L N 3.947 125.162 121.223 -0.012 0.000 2.384 32 L HA 0.448 4.788 4.340 0.000 0.000 0.258 32 L C -0.215 176.635 176.870 -0.034 0.000 1.266 32 L CA -0.005 54.821 54.840 -0.024 0.000 1.162 32 L CB -0.174 41.886 42.059 0.000 0.000 1.375 32 L HN 0.426 nan 8.230 nan 0.000 0.420 33 V N -1.930 117.959 119.914 -0.041 0.000 3.206 33 V HA 0.954 5.074 4.120 0.000 0.000 0.305 33 V C 0.624 176.704 176.094 -0.023 0.000 1.257 33 V CA -0.183 62.101 62.300 -0.027 0.000 1.057 33 V CB 1.087 32.900 31.823 -0.017 0.000 1.075 33 V HN 0.603 nan 8.190 nan 0.000 0.443 34 G N 0.966 109.766 108.800 -0.000 0.000 2.582 34 G HA2 -0.005 3.956 3.960 0.000 0.000 0.300 34 G HA3 -0.005 3.956 3.960 0.000 0.000 0.300 34 G C 1.217 176.146 174.900 0.048 0.000 1.300 34 G CA 1.891 47.008 45.100 0.028 0.000 0.959 34 G HN 2.452 nan 8.290 nan 0.000 0.548 35 A N -1.482 121.411 122.820 0.122 0.000 1.894 35 A HA -0.121 4.199 4.320 0.000 0.000 0.220 35 A C 2.852 180.514 177.584 0.131 0.000 1.237 35 A CA 4.364 56.532 52.037 0.220 0.000 0.660 35 A CB -1.153 18.121 19.000 0.458 0.000 0.835 35 A HN 1.681 nan 8.150 nan 0.000 0.461 36 V N -0.070 119.742 119.914 -0.169 0.000 2.250 36 V HA -0.394 3.726 4.120 0.000 0.000 0.253 36 V C 2.557 178.567 176.094 -0.139 0.000 1.065 36 V CA 2.779 64.787 62.300 -0.486 0.000 1.039 36 V CB -0.964 30.512 31.823 -0.579 0.000 0.647 36 V HN 0.808 nan 8.190 nan 0.000 0.446 37 E N -0.650 119.508 120.200 -0.069 0.000 2.033 37 E HA -0.269 4.082 4.350 0.000 0.000 0.199 37 E C 2.342 178.953 176.600 0.018 0.000 1.011 37 E CA 1.885 58.275 56.400 -0.017 0.000 0.815 37 E CB -0.123 29.566 29.700 -0.017 0.000 0.755 37 E HN 0.400 nan 8.360 nan 0.000 0.451 38 M N 0.439 120.060 119.600 0.035 0.000 2.065 38 M HA -0.163 4.317 4.480 0.000 0.000 0.259 38 M C 2.290 178.635 176.300 0.074 0.000 1.069 38 M CA 1.494 56.826 55.300 0.053 0.000 1.110 38 M CB -1.201 31.437 32.600 0.063 0.000 1.328 38 M HN 0.119 nan 8.290 nan 0.000 0.405 39 R N 0.210 120.774 120.500 0.107 0.000 2.127 39 R HA -0.150 4.190 4.340 0.000 0.000 0.238 39 R C 2.186 178.559 176.300 0.120 0.000 1.134 39 R CA 1.108 57.290 56.100 0.137 0.000 0.975 39 R CB -0.979 29.463 30.300 0.237 0.000 0.865 39 R HN 0.311 nan 8.270 nan 0.000 0.447 40 L N 1.551 122.836 121.223 0.102 0.000 2.056 40 L HA -0.141 4.199 4.340 0.000 0.000 0.207 40 L C 1.814 178.751 176.870 0.112 0.000 1.078 40 L CA 1.859 56.780 54.840 0.135 0.000 0.749 40 L CB -0.221 41.929 42.059 0.152 0.000 0.901 40 L HN -0.044 nan 8.230 nan 0.000 0.433 41 K N -0.604 119.841 120.400 0.074 0.000 2.148 41 K HA -0.135 4.185 4.320 0.000 0.000 0.204 41 K C 1.999 178.640 176.600 0.068 0.000 1.050 41 K CA 1.464 57.786 56.287 0.058 0.000 0.942 41 K CB -0.129 32.391 32.500 0.034 0.000 0.724 41 K HN 0.436 nan 8.250 nan 0.000 0.446 42 E N 0.717 120.959 120.200 0.071 0.000 2.051 42 E HA -0.165 4.185 4.350 0.000 0.000 0.192 42 E C 2.003 178.648 176.600 0.075 0.000 0.991 42 E CA 0.856 57.296 56.400 0.067 0.000 0.799 42 E CB 0.062 29.803 29.700 0.069 0.000 0.748 42 E HN 0.129 nan 8.360 nan 0.000 0.449 43 I N 1.183 121.807 120.570 0.090 0.000 2.099 43 I HA -0.287 3.883 4.170 0.000 0.000 0.239 43 I C 2.457 178.630 176.117 0.094 0.000 1.066 43 I CA 1.434 62.789 61.300 0.091 0.000 1.324 43 I CB -1.050 37.017 38.000 0.112 0.000 1.037 43 I HN 0.187 nan 8.210 nan 0.000 0.401 44 I N 0.345 120.983 120.570 0.113 0.000 2.248 44 I HA -0.342 3.829 4.170 0.000 0.000 0.248 44 I C 2.678 178.890 176.117 0.158 0.000 1.107 44 I CA 1.256 62.640 61.300 0.141 0.000 1.373 44 I CB -0.456 37.638 38.000 0.157 0.000 1.055 44 I HN 0.361 nan 8.210 nan 0.000 0.418 45 Q N 0.594 120.460 119.800 0.109 0.000 2.084 45 Q HA -0.223 4.117 4.340 0.000 0.000 0.202 45 Q C 2.098 178.142 176.000 0.072 0.000 0.978 45 Q CA 1.580 57.433 55.803 0.083 0.000 0.844 45 Q CB -0.264 28.506 28.738 0.053 0.000 0.898 45 Q HN 0.619 nan 8.270 nan 0.000 0.426 46 E N -0.070 120.169 120.200 0.066 0.000 2.058 46 E HA -0.143 4.207 4.350 0.000 0.000 0.194 46 E C 2.173 178.803 176.600 0.050 0.000 0.997 46 E CA 1.330 57.759 56.400 0.048 0.000 0.801 46 E CB -0.004 29.722 29.700 0.043 0.000 0.746 46 E HN 0.082 nan 8.360 nan 0.000 0.450 47 V N 1.425 121.386 119.914 0.078 0.000 2.343 47 V HA -0.291 3.830 4.120 0.000 0.000 0.247 47 V C 2.346 178.525 176.094 0.141 0.000 1.051 47 V CA 1.833 64.186 62.300 0.088 0.000 1.036 47 V CB -0.776 31.095 31.823 0.081 0.000 0.654 47 V HN 0.329 nan 8.190 nan 0.000 0.451 48 A N -0.217 122.728 122.820 0.209 0.000 1.883 48 A HA -0.279 4.042 4.320 0.000 0.000 0.217 48 A C 2.282 179.855 177.584 -0.019 0.000 1.186 48 A CA 2.153 54.242 52.037 0.087 0.000 0.624 48 A CB -0.507 18.506 19.000 0.022 0.000 0.822 48 A HN 0.543 nan 8.150 nan 0.000 0.444 49 K N -0.440 119.960 120.400 0.000 0.000 2.152 49 K HA -0.167 4.153 4.320 0.000 0.000 0.206 49 K C 1.797 178.368 176.600 -0.048 0.000 1.048 49 K CA 1.619 57.894 56.287 -0.020 0.000 0.933 49 K CB -0.150 32.349 32.500 -0.002 0.000 0.721 49 K HN 0.649 nan 8.250 nan 0.000 0.447 50 E N 0.207 120.369 120.200 -0.063 0.000 2.285 50 E HA -0.039 4.311 4.350 0.000 0.000 0.194 50 E C 0.845 177.267 176.600 -0.296 0.000 0.997 50 E CA 0.545 56.872 56.400 -0.121 0.000 0.845 50 E CB 0.259 29.902 29.700 -0.095 0.000 0.782 50 E HN 0.223 nan 8.360 nan 0.000 0.491 51 L N 0.416 121.449 121.223 -0.316 0.000 3.017 51 L HA 0.313 4.653 4.340 0.000 0.000 0.255 51 L C -0.227 176.451 176.870 -0.320 0.000 1.247 51 L CA -0.368 54.094 54.840 -0.629 0.000 1.038 51 L CB 0.129 41.925 42.059 -0.439 0.000 1.380 51 L HN -0.034 nan 8.230 nan 0.000 0.548 52 R N 0.509 120.922 120.500 -0.145 0.000 3.158 52 R HA -0.144 4.197 4.340 0.000 0.000 0.244 52 R C -0.771 175.511 176.300 -0.029 0.000 0.900 52 R CA 0.135 56.231 56.100 -0.008 0.000 0.618 52 R CB -1.502 28.873 30.300 0.125 0.000 1.061 52 R HN 0.119 nan 8.270 nan 0.000 0.471 53 V N 1.173 121.014 119.914 -0.121 0.000 2.448 53 V HA 0.183 4.303 4.120 0.000 0.000 0.295 53 V C 0.146 176.143 176.094 -0.162 0.000 1.025 53 V CA -0.685 61.480 62.300 -0.224 0.000 0.859 53 V CB 1.921 33.416 31.823 -0.545 0.000 0.988 53 V HN 0.186 nan 8.190 nan 0.000 0.431 54 E N 4.926 125.057 120.200 -0.115 0.000 2.081 54 E HA 0.419 4.769 4.350 0.000 0.000 0.281 54 E C -0.814 175.727 176.600 -0.099 0.000 0.986 54 E CA -0.370 55.983 56.400 -0.079 0.000 0.796 54 E CB 0.820 30.494 29.700 -0.044 0.000 1.085 54 E HN 0.515 nan 8.360 nan 0.000 0.398 55 I N 7.072 127.591 120.570 -0.086 0.000 2.329 55 I HA 0.092 4.262 4.170 0.000 0.000 0.295 55 I C 1.149 177.233 176.117 -0.055 0.000 1.109 55 I CA 0.303 61.562 61.300 -0.070 0.000 1.297 55 I CB 0.196 38.178 38.000 -0.029 0.000 1.433 55 I HN 0.707 nan 8.210 nan 0.000 0.509 56 I N 3.256 123.787 120.570 -0.065 0.000 2.252 56 I HA -0.059 4.111 4.170 0.000 0.000 0.245 56 I C 0.930 177.010 176.117 -0.062 0.000 1.102 56 I CA 1.168 62.431 61.300 -0.061 0.000 1.385 56 I CB 0.037 37.994 38.000 -0.071 0.000 1.064 56 I HN 0.605 nan 8.210 nan 0.000 0.414 57 E N 0.193 120.347 120.200 -0.077 0.000 2.354 57 E HA 0.472 4.822 4.350 0.000 0.000 0.283 57 E C -1.316 175.232 176.600 -0.088 0.000 0.938 57 E CA -0.476 55.876 56.400 -0.080 0.000 0.777 57 E CB 2.119 31.762 29.700 -0.095 0.000 1.222 57 E HN -0.010 nan 8.360 nan 0.000 0.423 58 M N 4.149 123.709 119.600 -0.067 0.000 2.183 58 M HA 0.291 4.771 4.480 0.000 0.000 0.277 58 M C -2.118 174.148 176.300 -0.057 0.000 0.995 58 M CA -0.315 54.949 55.300 -0.060 0.000 0.969 58 M CB 1.422 34.005 32.600 -0.028 0.000 1.659 58 M HN 0.537 nan 8.290 nan 0.000 0.462 59 Q N 2.831 122.594 119.800 -0.061 0.000 2.372 59 Q HA 0.812 5.152 4.340 0.000 0.000 0.273 59 Q C -1.457 174.495 176.000 -0.080 0.000 1.078 59 Q CA -0.802 54.969 55.803 -0.052 0.000 0.806 59 Q CB 2.394 31.113 28.738 -0.032 0.000 1.332 59 Q HN 0.635 nan 8.270 nan 0.000 0.435 60 T N -0.871 113.616 114.554 -0.111 0.000 2.856 60 T HA 0.369 4.719 4.350 0.000 0.000 0.283 60 T C -0.389 174.178 174.700 -0.221 0.000 1.008 60 T CA -0.523 61.459 62.100 -0.196 0.000 0.997 60 T CB 1.881 70.666 68.868 -0.138 0.000 0.992 60 T HN 0.660 nan 8.240 nan 0.000 0.454 61 D N 1.143 121.301 120.400 -0.404 0.000 2.556 61 D HA 0.372 5.012 4.640 0.000 0.000 0.260 61 D C 1.049 177.249 176.300 -0.166 0.000 1.329 61 D CA 0.248 54.086 54.000 -0.270 0.000 1.088 61 D CB 0.437 41.043 40.800 -0.324 0.000 0.925 61 D HN 0.554 nan 8.370 nan 0.000 0.247 62 K N -1.139 119.181 120.400 -0.133 0.000 2.620 62 K HA 0.176 4.496 4.320 0.000 0.000 0.208 62 K C -0.332 176.264 176.600 -0.007 0.000 1.582 62 K CA 0.424 56.681 56.287 -0.049 0.000 1.083 62 K CB 0.918 33.409 32.500 -0.014 0.000 1.420 62 K HN 0.211 nan 8.250 nan 0.000 0.582 63 D N 0.363 120.775 120.400 0.019 0.000 2.535 63 D HA 0.051 4.691 4.640 0.000 0.000 0.229 63 D C -0.114 176.297 176.300 0.185 0.000 1.238 63 D CA -0.173 53.892 54.000 0.109 0.000 0.824 63 D CB -0.015 40.862 40.800 0.130 0.000 1.045 63 D HN 0.367 nan 8.370 nan 0.000 0.500 64 H N -1.953 117.133 119.070 0.026 0.000 2.969 64 H HA 0.480 5.036 4.556 0.000 0.000 0.304 64 H C -2.099 173.154 175.328 -0.123 0.000 1.400 64 H CA -0.914 55.111 56.048 -0.038 0.000 1.182 64 H CB 0.618 30.350 29.762 -0.051 0.000 1.865 64 H HN -0.043 nan 8.280 nan 0.000 0.512 65 I N 1.265 121.691 120.570 -0.239 0.000 2.608 65 I HA 0.403 4.573 4.170 0.000 0.000 0.295 65 I C -1.252 174.803 176.117 -0.103 0.000 1.049 65 I CA -0.491 60.608 61.300 -0.335 0.000 1.063 65 I CB 1.736 39.358 38.000 -0.629 0.000 1.248 65 I HN 0.786 nan 8.210 nan 0.000 0.424 66 H N 6.724 125.730 119.070 -0.107 0.000 2.658 66 H HA 0.687 5.243 4.556 0.000 0.000 0.337 66 H C -1.517 173.801 175.328 -0.016 0.000 1.009 66 H CA -0.885 55.169 56.048 0.011 0.000 1.231 66 H CB 1.352 31.190 29.762 0.127 0.000 1.508 66 H HN 0.490 nan 8.280 nan 0.000 0.517 67 I N 5.235 125.966 120.570 0.269 0.000 2.509 67 I HA 0.183 4.354 4.170 0.000 0.000 0.293 67 I C -1.141 175.011 176.117 0.058 0.000 1.020 67 I CA -0.708 60.645 61.300 0.088 0.000 1.088 67 I CB 1.931 40.006 38.000 0.125 0.000 1.267 67 I HN 0.414 nan 8.210 nan 0.000 0.430 68 L N 6.485 127.646 121.223 -0.103 0.000 2.349 68 L HA 0.983 5.323 4.340 0.000 0.000 0.278 68 L C -0.768 176.033 176.870 -0.115 0.000 0.996 68 L CA -0.038 54.675 54.840 -0.212 0.000 0.825 68 L CB 1.102 42.967 42.059 -0.324 0.000 1.243 68 L HN 0.768 nan 8.230 nan 0.000 0.412 69 A N 3.541 126.319 122.820 -0.069 0.000 2.604 69 A HA 0.522 4.842 4.320 0.000 0.000 0.295 69 A C -1.857 175.729 177.584 0.003 0.000 1.067 69 A CA -0.678 51.318 52.037 -0.067 0.000 0.683 69 A CB 1.261 20.173 19.000 -0.148 0.000 1.281 69 A HN 0.675 nan 8.150 nan 0.000 0.407 70 D N 1.158 121.553 120.400 -0.008 0.000 2.232 70 D HA 0.526 5.166 4.640 0.000 0.000 0.242 70 D C -1.221 175.115 176.300 0.061 0.000 1.093 70 D CA -0.010 54.039 54.000 0.082 0.000 0.845 70 D CB 0.859 41.700 40.800 0.069 0.000 1.124 70 D HN 0.249 nan 8.370 nan 0.000 0.467 71 I N 3.416 124.072 120.570 0.144 0.000 2.389 71 I HA 0.077 4.247 4.170 0.000 0.000 0.288 71 I C 0.233 176.360 176.117 0.016 0.000 0.999 71 I CA -0.788 60.510 61.300 -0.002 0.000 1.129 71 I CB 1.563 39.452 38.000 -0.185 0.000 1.288 71 I HN 0.243 nan 8.210 nan 0.000 0.444 72 D N 9.325 129.718 120.400 -0.012 0.000 2.451 72 D HA 0.012 4.652 4.640 0.000 0.000 0.254 72 D C -1.399 174.762 176.300 -0.232 0.000 1.204 72 D CA -1.357 52.505 54.000 -0.229 0.000 0.896 72 D CB 1.244 42.072 40.800 0.048 0.000 1.136 72 D HN 0.291 nan 8.370 nan 0.000 0.499 73 P HA -0.086 nan 4.420 nan 0.000 0.228 73 P C 1.085 178.276 177.300 -0.182 0.000 1.151 73 P CA 0.394 63.361 63.100 -0.221 0.000 0.770 73 P CB 0.366 31.926 31.700 -0.233 0.000 0.786 74 S N -1.299 114.263 115.700 -0.230 0.000 2.447 74 S HA -0.001 4.469 4.470 0.000 0.000 0.233 74 S C 1.420 175.819 174.600 -0.336 0.000 1.006 74 S CA 0.933 58.969 58.200 -0.272 0.000 0.957 74 S CB -0.690 62.323 63.200 -0.311 0.000 0.773 74 S HN 0.174 nan 8.310 nan 0.000 0.507 75 F N 0.787 120.688 119.950 -0.082 0.000 2.343 75 F HA 0.379 4.906 4.527 0.000 0.000 0.286 75 F C 1.512 177.279 175.800 -0.056 0.000 1.057 75 F CA 0.684 58.655 58.000 -0.048 0.000 1.365 75 F CB -0.081 38.901 39.000 -0.029 0.000 1.114 75 F HN 0.303 nan 8.300 nan 0.000 0.545 76 G N 0.275 109.138 108.800 0.106 0.000 2.692 76 G HA2 -0.190 3.770 3.960 0.000 0.000 0.686 76 G HA3 -0.190 3.770 3.960 0.000 0.000 0.686 76 G C 0.277 175.166 174.900 -0.018 0.000 1.243 76 G CA -0.412 44.692 45.100 0.006 0.000 0.782 76 G HN 0.240 nan 8.290 nan 0.000 0.625 77 V N 2.741 122.560 119.914 -0.159 0.000 2.332 77 V HA -0.186 3.935 4.120 0.000 0.000 0.248 77 V C 2.758 178.822 176.094 -0.051 0.000 1.055 77 V CA 2.862 65.030 62.300 -0.220 0.000 1.038 77 V CB -0.426 31.026 31.823 -0.618 0.000 0.651 77 V HN 0.743 nan 8.190 nan 0.000 0.450 78 M N -0.593 118.972 119.600 -0.059 0.000 2.132 78 M HA -0.090 4.390 4.480 0.000 0.000 0.263 78 M C 2.211 178.484 176.300 -0.046 0.000 1.065 78 M CA 1.682 56.947 55.300 -0.057 0.000 1.122 78 M CB -1.369 31.201 32.600 -0.050 0.000 1.365 78 M HN 0.276 nan 8.290 nan 0.000 0.411 79 K N -0.112 120.293 120.400 0.007 0.000 2.063 79 K HA -0.174 4.146 4.320 0.000 0.000 0.208 79 K C 1.997 178.603 176.600 0.011 0.000 1.048 79 K CA 1.394 57.699 56.287 0.030 0.000 0.928 79 K CB -0.685 31.889 32.500 0.123 0.000 0.713 79 K HN 0.272 nan 8.250 nan 0.000 0.442 80 F N 1.437 121.332 119.950 -0.092 0.000 2.113 80 F HA -0.164 4.363 4.527 0.000 0.000 0.297 80 F C 1.926 177.657 175.800 -0.114 0.000 1.103 80 F CA 0.975 58.912 58.000 -0.105 0.000 1.248 80 F CB -0.209 38.727 39.000 -0.106 0.000 0.999 80 F HN -0.118 nan 8.300 nan 0.000 0.475 81 I N 0.949 121.287 120.570 -0.386 0.000 2.179 81 I HA -0.259 3.911 4.170 0.000 0.000 0.242 81 I C 2.219 177.995 176.117 -0.568 0.000 1.088 81 I CA 1.482 62.460 61.300 -0.536 0.000 1.357 81 I CB -1.453 36.379 38.000 -0.281 0.000 1.051 81 I HN 0.199 nan 8.210 nan 0.000 0.409 82 K N 0.074 120.260 120.400 -0.357 0.000 2.148 82 K HA -0.104 4.216 4.320 0.000 0.000 0.204 82 K C 2.012 178.446 176.600 -0.277 0.000 1.050 82 K CA 1.678 57.786 56.287 -0.298 0.000 0.942 82 K CB -0.290 32.103 32.500 -0.178 0.000 0.724 82 K HN 0.310 nan 8.250 nan 0.000 0.446 83 T N 0.996 115.393 114.554 -0.262 0.000 2.812 83 T HA -0.071 4.279 4.350 0.000 0.000 0.264 83 T C 2.060 176.610 174.700 -0.251 0.000 1.042 83 T CA 1.165 63.145 62.100 -0.201 0.000 1.140 83 T CB -0.214 68.568 68.868 -0.142 0.000 0.870 83 T HN 0.299 nan 8.240 nan 0.000 0.445 84 A N 2.064 124.620 122.820 -0.440 0.000 1.858 84 A HA -0.139 4.181 4.320 0.000 0.000 0.216 84 A C 2.288 179.688 177.584 -0.308 0.000 1.190 84 A CA 1.621 53.421 52.037 -0.395 0.000 0.617 84 A CB -0.514 18.097 19.000 -0.647 0.000 0.827 84 A HN 0.398 nan 8.150 nan 0.000 0.443 85 K N -1.035 119.007 120.400 -0.597 0.000 1.991 85 K HA -0.141 4.179 4.320 0.000 0.000 0.212 85 K C 2.199 178.764 176.600 -0.060 0.000 1.049 85 K CA 1.319 57.250 56.287 -0.593 0.000 0.932 85 K CB -0.642 31.322 32.500 -0.894 0.000 0.717 85 K HN 0.475 nan 8.250 nan 0.000 0.441 86 G N 1.174 109.904 108.800 -0.116 0.000 2.476 86 G HA2 -0.308 3.652 3.960 0.000 0.000 0.218 86 G HA3 -0.308 3.652 3.960 0.000 0.000 0.218 86 G C 1.540 176.451 174.900 0.020 0.000 1.164 86 G CA 0.974 46.058 45.100 -0.026 0.000 0.768 86 G HN 0.261 nan 8.290 nan 0.000 0.560 87 R N 0.534 121.035 120.500 0.003 0.000 2.062 87 R HA -0.064 4.276 4.340 0.000 0.000 0.229 87 R C 3.053 179.408 176.300 0.092 0.000 1.128 87 R CA 1.730 57.850 56.100 0.033 0.000 0.960 87 R CB -0.310 29.999 30.300 0.014 0.000 0.855 87 R HN 0.479 nan 8.270 nan 0.000 0.432 88 S N -0.509 115.283 115.700 0.153 0.000 2.399 88 S HA -0.149 4.321 4.470 0.000 0.000 0.231 88 S C 2.064 176.816 174.600 0.253 0.000 1.022 88 S CA 1.611 59.962 58.200 0.251 0.000 0.983 88 S CB -0.337 63.102 63.200 0.398 0.000 0.803 88 S HN 0.341 nan 8.310 nan 0.000 0.480 89 S N 1.687 117.560 115.700 0.287 0.000 2.368 89 S HA -0.080 4.390 4.470 0.000 0.000 0.224 89 S C 2.129 176.730 174.600 0.003 0.000 1.029 89 S CA 1.133 59.369 58.200 0.059 0.000 0.988 89 S CB -0.514 62.719 63.200 0.055 0.000 0.838 89 S HN 0.696 nan 8.310 nan 0.000 0.462 90 R N 0.338 120.860 120.500 0.037 0.000 2.062 90 R HA 0.027 4.367 4.340 0.000 0.000 0.231 90 R C 2.260 178.578 176.300 0.029 0.000 1.136 90 R CA 1.859 57.970 56.100 0.018 0.000 0.948 90 R CB -0.467 29.843 30.300 0.018 0.000 0.845 90 R HN 0.517 nan 8.270 nan 0.000 0.430 91 I N 1.023 121.626 120.570 0.055 0.000 2.179 91 I HA -0.290 3.880 4.170 0.000 0.000 0.242 91 I C 2.307 178.486 176.117 0.103 0.000 1.088 91 I CA 1.138 62.480 61.300 0.069 0.000 1.357 91 I CB -0.329 37.721 38.000 0.084 0.000 1.051 91 I HN 0.219 nan 8.210 nan 0.000 0.409 92 L N 0.279 121.574 121.223 0.120 0.000 2.046 92 L HA -0.181 4.159 4.340 0.000 0.000 0.208 92 L C 2.821 179.787 176.870 0.160 0.000 1.077 92 L CA 1.175 56.124 54.840 0.182 0.000 0.747 92 L CB -0.641 41.441 42.059 0.038 0.000 0.896 92 L HN 0.234 nan 8.230 nan 0.000 0.432 93 R N 0.224 120.739 120.500 0.025 0.000 2.152 93 R HA -0.126 4.214 4.340 0.000 0.000 0.232 93 R C 2.083 178.395 176.300 0.020 0.000 1.117 93 R CA 1.048 57.142 56.100 -0.010 0.000 0.981 93 R CB -0.514 29.754 30.300 -0.055 0.000 0.870 93 R HN 0.578 nan 8.270 nan 0.000 0.451 94 Q N -0.023 119.794 119.800 0.028 0.000 2.245 94 Q HA -0.043 4.297 4.340 0.000 0.000 0.201 94 Q C 1.317 177.309 176.000 -0.014 0.000 0.955 94 Q CA 0.875 56.682 55.803 0.007 0.000 0.870 94 Q CB 0.225 28.967 28.738 0.006 0.000 0.945 94 Q HN 0.480 nan 8.270 nan 0.000 0.461 95 E N -0.597 119.605 120.200 0.004 0.000 2.364 95 E HA 0.053 4.403 4.350 0.000 0.000 0.196 95 E C -0.572 175.777 176.600 -0.417 0.000 0.990 95 E CA 0.161 56.455 56.400 -0.177 0.000 0.886 95 E CB 0.540 30.137 29.700 -0.171 0.000 0.866 95 E HN 0.098 nan 8.360 nan 0.000 0.493 96 F N 0.676 120.606 119.950 -0.034 0.000 2.496 96 F HA 0.234 4.761 4.527 0.000 0.000 0.341 96 F C 0.859 176.607 175.800 -0.087 0.000 1.134 96 F CA -0.942 57.037 58.000 -0.036 0.000 0.968 96 F CB 1.184 40.103 39.000 -0.134 0.000 1.205 96 F HN -0.225 nan 8.300 nan 0.000 0.436 97 N N 1.604 120.384 118.700 0.134 0.000 2.166 97 N HA -0.231 4.509 4.740 0.000 0.000 0.186 97 N C 2.197 177.762 175.510 0.091 0.000 1.019 97 N CA 1.447 54.548 53.050 0.086 0.000 0.856 97 N CB -0.097 38.438 38.487 0.081 0.000 0.993 97 N HN 0.663 nan 8.380 nan 0.000 0.426 98 H N -0.389 118.735 119.070 0.091 0.000 2.543 98 H HA -0.038 4.519 4.556 0.000 0.000 0.286 98 H C 1.635 176.986 175.328 0.039 0.000 1.037 98 H CA 0.761 56.844 56.048 0.059 0.000 1.250 98 H CB -0.307 29.492 29.762 0.061 0.000 1.373 98 H HN 0.344 nan 8.280 nan 0.000 0.580 99 L N 0.643 121.646 121.223 -0.367 0.000 2.200 99 L HA -0.040 4.300 4.340 0.000 0.000 0.200 99 L C 2.721 179.508 176.870 -0.138 0.000 1.072 99 L CA 1.132 55.788 54.840 -0.307 0.000 0.787 99 L CB -0.143 41.686 42.059 -0.383 0.000 0.957 99 L HN 0.237 nan 8.230 nan 0.000 0.459 100 K N 0.156 120.504 120.400 -0.086 0.000 2.148 100 K HA -0.110 4.210 4.320 0.000 0.000 0.204 100 K C 1.755 178.339 176.600 -0.027 0.000 1.050 100 K CA 1.851 58.107 56.287 -0.051 0.000 0.942 100 K CB -0.529 31.954 32.500 -0.029 0.000 0.724 100 K HN 0.320 nan 8.250 nan 0.000 0.446 101 T N -1.458 113.090 114.554 -0.009 0.000 3.033 101 T HA 0.140 4.490 4.350 0.000 0.000 0.248 101 T C 1.566 176.277 174.700 0.017 0.000 1.040 101 T CA 0.045 62.150 62.100 0.008 0.000 1.133 101 T CB -0.001 68.879 68.868 0.020 0.000 0.895 101 T HN 0.193 nan 8.240 nan 0.000 0.465 102 K N 0.626 121.039 120.400 0.022 0.000 2.487 102 K HA 0.331 4.651 4.320 0.000 0.000 0.192 102 K C -0.683 175.949 176.600 0.053 0.000 1.027 102 K CA 0.150 56.458 56.287 0.036 0.000 1.054 102 K CB 0.004 32.535 32.500 0.052 0.000 0.824 102 K HN 0.290 nan 8.250 nan 0.000 0.510 103 L N -0.736 120.506 121.223 0.032 0.000 2.445 103 L HA 0.275 4.615 4.340 0.000 0.000 0.262 103 L C -2.284 174.589 176.870 0.004 0.000 0.974 103 L CA -1.685 53.185 54.840 0.051 0.000 0.822 103 L CB 1.949 44.005 42.059 -0.005 0.000 1.339 103 L HN -0.273 nan 8.230 nan 0.000 0.409 104 P HA 0.048 nan 4.420 nan 0.000 0.221 104 P C -0.184 177.078 177.300 -0.063 0.000 1.155 104 P CA 0.661 63.749 63.100 -0.020 0.000 0.812 104 P CB 0.353 32.048 31.700 -0.008 0.000 0.801 105 T N -4.997 109.494 114.554 -0.105 0.000 2.843 105 T HA 0.370 4.720 4.350 0.000 0.000 0.302 105 T C 0.186 174.750 174.700 -0.225 0.000 1.232 105 T CA -0.750 61.267 62.100 -0.140 0.000 1.009 105 T CB 1.036 69.835 68.868 -0.114 0.000 1.254 105 T HN -0.208 nan 8.240 nan 0.000 0.504 106 L N -0.492 120.516 121.223 -0.360 0.000 2.145 106 L HA 0.530 4.870 4.340 0.000 0.000 0.201 106 L C 0.208 176.679 176.870 -0.664 0.000 1.075 106 L CA 0.657 55.093 54.840 -0.673 0.000 0.773 106 L CB -0.588 40.825 42.059 -1.077 0.000 0.936 106 L HN 0.789 nan 8.230 nan 0.000 0.451 107 W N -0.749 120.525 121.300 -0.044 0.000 2.848 107 W HA 0.551 5.211 4.660 0.000 0.000 0.396 107 W C 0.553 177.021 176.519 -0.086 0.000 1.553 107 W CA -0.169 57.151 57.345 -0.042 0.000 1.488 107 W CB -0.131 29.235 29.460 -0.157 0.000 1.732 107 W HN -0.007 nan 8.180 nan 0.000 0.681 108 T N -1.978 112.705 114.554 0.215 0.000 2.905 108 T HA 0.230 4.580 4.350 0.000 0.000 0.283 108 T C 0.354 175.071 174.700 0.029 0.000 1.031 108 T CA -0.685 61.453 62.100 0.064 0.000 1.002 108 T CB 0.917 69.820 68.868 0.059 0.000 1.200 108 T HN 0.445 nan 8.240 nan 0.000 0.560 109 N N -0.132 118.567 118.700 -0.003 0.000 2.461 109 N HA 0.131 4.871 4.740 0.000 0.000 0.188 109 N C 0.337 175.835 175.510 -0.020 0.000 1.134 109 N CA -0.232 52.803 53.050 -0.026 0.000 0.878 109 N CB 0.021 38.494 38.487 -0.023 0.000 0.972 109 N HN 0.465 nan 8.380 nan 0.000 0.456 110 S N -0.236 115.472 115.700 0.014 0.000 2.608 110 S HA 0.744 5.214 4.470 0.000 0.000 0.291 110 S C -0.386 174.260 174.600 0.078 0.000 1.146 110 S CA -0.565 57.661 58.200 0.044 0.000 1.043 110 S CB 0.485 63.728 63.200 0.070 0.000 1.037 110 S HN 0.534 nan 8.310 nan 0.000 0.520 111 C N 2.957 122.320 119.300 0.106 0.000 3.312 111 C HA 0.777 5.237 4.460 0.000 0.000 0.332 111 C C -1.496 173.623 174.990 0.215 0.000 1.340 111 C CA -1.209 57.923 59.018 0.189 0.000 1.265 111 C CB 0.108 27.917 27.740 0.114 0.000 1.563 111 C HN 0.849 nan 8.230 nan 0.000 0.471 112 F N 2.894 122.905 119.950 0.102 0.000 2.458 112 F HA 0.901 5.428 4.527 0.000 0.000 0.336 112 F C -0.817 175.045 175.800 0.104 0.000 1.114 112 F CA -1.145 56.896 58.000 0.068 0.000 0.987 112 F CB 1.068 40.079 39.000 0.019 0.000 1.130 112 F HN 0.637 nan 8.300 nan 0.000 0.458 113 I N 4.641 124.800 120.570 -0.685 0.000 2.619 113 I HA 0.426 4.596 4.170 0.000 0.000 0.292 113 I C -0.927 174.867 176.117 -0.539 0.000 1.100 113 I CA -0.581 60.493 61.300 -0.377 0.000 1.043 113 I CB 1.444 39.379 38.000 -0.108 0.000 1.239 113 I HN 0.616 nan 8.210 nan 0.000 0.420 114 S N 3.699 119.293 115.700 -0.177 0.000 2.626 114 S HA 0.511 4.981 4.470 0.000 0.000 0.275 114 S C -0.444 174.202 174.600 0.078 0.000 1.175 114 S CA -0.510 57.637 58.200 -0.089 0.000 0.982 114 S CB 1.302 64.450 63.200 -0.087 0.000 1.093 114 S HN 0.731 nan 8.310 nan 0.000 0.472 115 T N 1.419 115.959 114.554 -0.023 0.000 2.918 115 T HA 0.597 4.947 4.350 0.000 0.000 0.302 115 T C 0.141 174.812 174.700 -0.048 0.000 1.045 115 T CA -0.548 61.440 62.100 -0.186 0.000 1.114 115 T CB 1.235 69.924 68.868 -0.298 0.000 0.965 115 T HN 1.089 nan 8.240 nan 0.000 0.540 116 V N 1.135 121.016 119.914 -0.055 0.000 2.823 116 V HA 0.821 4.941 4.120 0.000 0.000 0.312 116 V C 0.121 176.192 176.094 -0.038 0.000 1.072 116 V CA -0.468 61.855 62.300 0.039 0.000 0.937 116 V CB 2.148 34.083 31.823 0.188 0.000 1.013 116 V HN 1.276 nan 8.190 nan 0.000 0.430 117 G N 3.127 111.919 108.800 -0.014 0.000 3.749 117 G HA2 0.479 4.440 3.960 0.000 0.000 0.339 117 G HA3 0.479 4.440 3.960 0.000 0.000 0.339 117 G C 0.258 175.151 174.900 -0.013 0.000 1.513 117 G CA 0.080 45.163 45.100 -0.029 0.000 1.035 117 G HN 1.267 nan 8.290 nan 0.000 0.480 118 G N 0.530 109.322 108.800 -0.013 0.000 3.316 118 G HA2 0.560 4.520 3.960 0.000 0.000 0.255 118 G HA3 0.560 4.520 3.960 0.000 0.000 0.255 118 G C 0.248 175.141 174.900 -0.013 0.000 0.880 118 G CA 0.497 45.592 45.100 -0.008 0.000 1.956 118 G HN 1.071 nan 8.290 nan 0.000 0.634 119 A N 1.375 124.189 122.820 -0.011 0.000 2.488 119 A HA 0.750 5.070 4.320 0.000 0.000 0.295 119 A C -1.974 175.610 177.584 -0.001 0.000 1.045 119 A CA -0.985 51.048 52.037 -0.008 0.000 0.703 119 A CB 1.274 20.267 19.000 -0.013 0.000 1.271 119 A HN 0.303 nan 8.150 nan 0.000 0.400 120 P HA 0.415 nan 4.420 nan 0.000 0.335 120 P C 0.519 177.827 177.300 0.013 0.000 1.416 120 P CA 0.338 63.444 63.100 0.010 0.000 0.828 120 P CB 0.141 31.850 31.700 0.015 0.000 1.966 121 L N -3.961 117.273 121.223 0.018 0.000 3.712 121 L HA 0.279 4.619 4.340 0.000 0.000 0.357 121 L C 0.953 177.840 176.870 0.028 0.000 1.071 121 L CA 0.199 55.052 54.840 0.021 0.000 1.346 121 L CB -1.745 40.322 42.059 0.014 0.000 1.923 121 L HN 0.109 nan 8.230 nan 0.000 0.621 122 N N 1.167 119.883 118.700 0.026 0.000 2.571 122 N HA -0.043 4.697 4.740 0.000 0.000 0.189 122 N C 1.213 176.749 175.510 0.043 0.000 1.154 122 N CA 1.164 54.229 53.050 0.025 0.000 0.907 122 N CB -0.110 38.388 38.487 0.019 0.000 0.977 122 N HN 0.364 nan 8.380 nan 0.000 0.449 123 V N 0.649 120.601 119.914 0.063 0.000 2.407 123 V HA -0.143 3.977 4.120 0.000 0.000 0.245 123 V C 2.637 178.813 176.094 0.136 0.000 1.041 123 V CA 0.792 63.160 62.300 0.114 0.000 1.040 123 V CB -0.398 31.487 31.823 0.103 0.000 0.671 123 V HN 0.067 nan 8.190 nan 0.000 0.455 124 V N 0.539 120.510 119.914 0.095 0.000 2.219 124 V HA -0.389 3.732 4.120 0.000 0.000 0.248 124 V C 2.468 178.629 176.094 0.112 0.000 1.053 124 V CA 2.716 65.083 62.300 0.112 0.000 1.009 124 V CB -0.807 31.056 31.823 0.067 0.000 0.636 124 V HN 0.595 nan 8.190 nan 0.000 0.445 125 K N -0.281 120.146 120.400 0.045 0.000 2.089 125 K HA -0.343 3.977 4.320 0.000 0.000 0.210 125 K C 2.319 178.875 176.600 -0.073 0.000 1.048 125 K CA 2.473 58.757 56.287 -0.006 0.000 0.926 125 K CB -0.276 32.216 32.500 -0.013 0.000 0.714 125 K HN 0.590 nan 8.250 nan 0.000 0.448 126 Q N -0.632 119.119 119.800 -0.082 0.000 2.084 126 Q HA -0.242 4.098 4.340 0.000 0.000 0.202 126 Q C 2.052 177.707 176.000 -0.575 0.000 0.978 126 Q CA 1.758 57.406 55.803 -0.260 0.000 0.844 126 Q CB -0.295 28.375 28.738 -0.113 0.000 0.898 126 Q HN 0.513 nan 8.270 nan 0.000 0.426 127 Y N 0.954 121.000 120.300 -0.424 0.000 2.097 127 Y HA -0.269 4.281 4.550 0.000 0.000 0.282 127 Y C 1.782 177.484 175.900 -0.330 0.000 1.152 127 Y CA 2.001 59.858 58.100 -0.406 0.000 1.136 127 Y CB -0.374 38.168 38.460 0.136 0.000 0.975 127 Y HN 0.121 nan 8.280 nan 0.000 0.498 128 I N 0.143 120.597 120.570 -0.193 0.000 2.090 128 I HA -0.298 3.872 4.170 0.000 0.000 0.236 128 I C 2.345 178.292 176.117 -0.284 0.000 1.064 128 I CA 1.654 62.814 61.300 -0.233 0.000 1.324 128 I CB -0.584 37.380 38.000 -0.061 0.000 1.044 128 I HN 0.164 nan 8.210 nan 0.000 0.399 129 E N 0.842 120.893 120.200 -0.247 0.000 2.233 129 E HA -0.233 4.117 4.350 0.000 0.000 0.199 129 E C 1.426 177.851 176.600 -0.291 0.000 1.004 129 E CA 1.153 57.415 56.400 -0.230 0.000 0.819 129 E CB -0.662 28.916 29.700 -0.204 0.000 0.738 129 E HN 0.537 nan 8.360 nan 0.000 0.478 130 N N 0.884 119.302 118.700 -0.470 0.000 2.383 130 N HA -0.028 4.712 4.740 0.000 0.000 0.192 130 N C 0.335 175.683 175.510 -0.270 0.000 1.141 130 N CA 0.160 52.939 53.050 -0.451 0.000 0.851 130 N CB 0.414 38.352 38.487 -0.915 0.000 0.976 130 N HN 0.168 nan 8.380 nan 0.000 0.465 131 Q N 0.756 120.386 119.800 -0.284 0.000 2.396 131 Q HA 0.135 4.475 4.340 0.000 0.000 0.221 131 Q C 0.639 176.571 176.000 -0.114 0.000 1.025 131 Q CA -0.013 55.666 55.803 -0.206 0.000 0.946 131 Q CB 0.702 29.293 28.738 -0.244 0.000 1.224 131 Q HN 0.195 nan 8.270 nan 0.000 0.539 132 Q N 1.010 120.766 119.800 -0.073 0.000 2.226 132 Q HA 0.314 4.654 4.340 0.000 0.000 0.171 132 Q C 0.116 176.090 176.000 -0.043 0.000 1.077 132 Q CA -0.187 55.590 55.803 -0.043 0.000 1.135 132 Q CB 0.463 29.189 28.738 -0.021 0.000 1.413 132 Q HN 0.794 nan 8.270 nan 0.000 0.589 133 N N -2.144 116.539 118.700 -0.028 0.000 3.698 133 N HA -0.046 4.694 4.740 0.000 0.000 0.125 133 N C -0.452 175.049 175.510 -0.016 0.000 0.925 133 N CA 0.756 53.792 53.050 -0.024 0.000 3.056 133 N CB -0.676 37.793 38.487 -0.030 0.000 1.281 133 N HN 0.518 nan 8.380 nan 0.000 0.799 134 S N 0.235 115.928 115.700 -0.011 0.000 1.811 134 S HA -0.290 4.180 4.470 0.000 0.000 0.234 134 S C -0.039 174.556 174.600 -0.008 0.000 0.947 134 S CA 1.787 59.983 58.200 -0.007 0.000 1.485 134 S CB -1.400 61.796 63.200 -0.007 0.000 1.892 134 S HN 0.665 nan 8.310 nan 0.000 0.542 135 N N 0.984 119.677 118.700 -0.012 0.000 2.990 135 N HA 0.406 5.146 4.740 0.000 0.000 0.288 135 N C 0.195 175.696 175.510 -0.016 0.000 1.624 135 N CA -0.298 52.744 53.050 -0.012 0.000 0.961 135 N CB 0.655 39.134 38.487 -0.013 0.000 1.259 135 N HN 0.397 nan 8.380 nan 0.000 0.489 136 R N 1.385 121.877 120.500 -0.013 0.000 2.543 136 R HA 0.273 4.613 4.340 0.000 0.000 0.323 136 R C -1.441 174.853 176.300 -0.009 0.000 1.002 136 R CA -0.761 55.330 56.100 -0.015 0.000 1.106 136 R CB -0.317 29.974 30.300 -0.014 0.000 1.280 136 R HN 0.174 nan 8.270 nan 0.000 0.549 137 P HA -0.278 nan 4.420 nan 0.000 0.218 137 P C -0.088 177.208 177.300 -0.008 0.000 1.018 137 P CA 2.150 65.246 63.100 -0.007 0.000 1.016 137 P CB 0.032 31.727 31.700 -0.008 0.000 0.748 138 K N -1.622 118.771 120.400 -0.011 0.000 2.627 138 K HA 0.173 4.493 4.320 0.000 0.000 0.269 138 K C 1.043 177.637 176.600 -0.009 0.000 1.029 138 K CA 0.048 56.327 56.287 -0.014 0.000 1.026 138 K CB -0.137 32.353 32.500 -0.017 0.000 1.350 138 K HN 0.103 nan 8.250 nan 0.000 0.506 139 Q N -1.196 118.597 119.800 -0.011 0.000 2.296 139 Q HA -0.325 4.015 4.340 0.000 0.000 0.221 139 Q C 0.761 176.795 176.000 0.056 0.000 0.802 139 Q CA 1.912 57.719 55.803 0.007 0.000 1.355 139 Q CB -0.769 27.961 28.738 -0.014 0.000 1.820 139 Q HN 0.440 nan 8.270 nan 0.000 0.594 140 K N 0.554 120.986 120.400 0.054 0.000 2.344 140 K HA 0.125 4.445 4.320 0.000 0.000 0.229 140 K C 1.268 177.931 176.600 0.105 0.000 1.112 140 K CA 0.825 57.176 56.287 0.106 0.000 0.850 140 K CB 0.059 32.595 32.500 0.059 0.000 1.311 140 K HN 0.273 nan 8.250 nan 0.000 0.448 141 E N 1.781 122.005 120.200 0.041 0.000 2.510 141 E HA -0.148 4.202 4.350 0.000 0.000 0.202 141 E C 1.542 178.123 176.600 -0.032 0.000 1.072 141 E CA 0.535 56.941 56.400 0.010 0.000 0.883 141 E CB 0.337 30.036 29.700 -0.002 0.000 0.818 141 E HN 0.191 nan 8.360 nan 0.000 0.548 142 K N -0.026 120.353 120.400 -0.035 0.000 2.078 142 K HA -0.106 4.214 4.320 0.000 0.000 0.203 142 K C 1.797 178.303 176.600 -0.156 0.000 1.043 142 K CA 0.463 56.652 56.287 -0.163 0.000 0.960 142 K CB -0.516 31.896 32.500 -0.147 0.000 0.761 142 K HN 0.097 nan 8.250 nan 0.000 0.448 143 W N 2.973 124.201 121.300 -0.121 0.000 2.402 143 W HA -0.041 4.619 4.660 0.000 0.000 0.286 143 W C 1.865 178.429 176.519 0.075 0.000 1.221 143 W CA 1.593 58.951 57.345 0.022 0.000 1.257 143 W CB 0.089 29.576 29.460 0.045 0.000 1.120 143 W HN 0.089 nan 8.180 nan 0.000 0.551 144 K N -0.537 119.824 120.400 -0.065 0.000 1.985 144 K HA -0.184 4.137 4.320 0.000 0.000 0.210 144 K C 2.337 178.855 176.600 -0.137 0.000 1.047 144 K CA 1.740 57.919 56.287 -0.180 0.000 0.932 144 K CB -0.992 31.477 32.500 -0.053 0.000 0.716 144 K HN -0.020 nan 8.250 nan 0.000 0.439 145 S N 0.092 115.749 115.700 -0.071 0.000 2.440 145 S HA -0.142 4.328 4.470 0.000 0.000 0.238 145 S C 1.673 176.309 174.600 0.060 0.000 1.010 145 S CA 0.962 59.144 58.200 -0.030 0.000 0.972 145 S CB -0.249 62.924 63.200 -0.044 0.000 0.774 145 S HN 0.334 nan 8.310 nan 0.000 0.501 146 Y N 0.768 121.005 120.300 -0.105 0.000 2.373 146 Y HA 0.027 4.578 4.550 0.000 0.000 0.293 146 Y C 0.994 176.798 175.900 -0.159 0.000 1.129 146 Y CA -0.090 57.952 58.100 -0.096 0.000 1.226 146 Y CB 0.231 38.666 38.460 -0.041 0.000 1.000 146 Y HN 0.097 nan 8.280 nan 0.000 0.549 147 V N 1.127 120.975 119.914 -0.111 0.000 3.051 147 V HA -0.096 4.024 4.120 0.000 0.000 0.306 147 V C -0.380 175.634 176.094 -0.135 0.000 1.083 147 V CA -0.278 61.897 62.300 -0.208 0.000 1.104 147 V CB 0.948 32.553 31.823 -0.363 0.000 1.027 147 V HN 0.077 nan 8.190 nan 0.000 0.483 148 D N 1.661 121.973 120.400 -0.148 0.000 2.283 148 D HA 0.332 4.972 4.640 0.000 0.000 0.248 148 D C -0.205 176.024 176.300 -0.117 0.000 1.072 148 D CA -0.129 53.803 54.000 -0.115 0.000 0.929 148 D CB 0.569 41.301 40.800 -0.113 0.000 1.182 148 D HN 0.537 nan 8.370 nan 0.000 0.433 149 N N 0.737 119.394 118.700 -0.071 0.000 2.362 149 N HA 0.374 5.115 4.740 0.000 0.000 0.299 149 N C -0.861 174.632 175.510 -0.029 0.000 1.170 149 N CA -0.583 52.441 53.050 -0.043 0.000 0.825 149 N CB 1.318 39.796 38.487 -0.015 0.000 1.299 149 N HN 0.279 nan 8.380 nan 0.000 0.502 150 L N 3.035 124.260 121.223 0.003 0.000 2.456 150 L HA 0.033 4.373 4.340 0.000 0.000 0.277 150 L C 1.865 178.738 176.870 0.005 0.000 1.124 150 L CA -0.326 54.520 54.840 0.010 0.000 0.880 150 L CB 0.323 42.411 42.059 0.048 0.000 1.192 150 L HN 0.321 nan 8.230 nan 0.000 0.463 151 Q N 2.066 121.862 119.800 -0.007 0.000 2.135 151 Q HA -0.271 4.070 4.340 0.000 0.000 0.218 151 Q C 0.740 176.740 176.000 0.000 0.000 1.058 151 Q CA 2.011 57.810 55.803 -0.007 0.000 0.926 151 Q CB -0.687 28.044 28.738 -0.012 0.000 1.065 151 Q HN 0.956 nan 8.270 nan 0.000 0.433 152 T N 0.000 114.554 114.554 0.000 0.000 3.816 152 T HA 0.000 4.350 4.350 0.000 0.000 0.228 152 T CA 0.000 62.102 62.100 0.003 0.000 1.349 152 T CB 0.000 68.874 68.868 0.010 0.000 0.612 152 T HN 0.000 nan 8.240 nan 0.000 0.658