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 1ocs_1_A DATA FIRST_RESID 30 DATA SEQUENCE AEPENFLEIE VHNPKTHIPN GMDSKGMFTD YEIICRTNLP SFHKRVSKVR DATA SEQUENCE RRYSDFEFFR KXLIKEISML NHPKVMVPHL PGKILLSNRF SNEVIEERRQ DATA SEQUENCE GLNTWMQSVA GHPLLQSGSK VLVRFIEAEK FV 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 30 A HA 0.000 nan 4.320 nan 0.000 0.244 30 A C 0.000 177.615 177.584 0.051 0.000 1.274 30 A CA 0.000 52.067 52.037 0.050 0.000 0.836 30 A CB 0.000 19.029 19.000 0.047 0.000 0.831 31 E N 3.056 123.304 120.200 0.080 0.000 2.376 31 E HA 0.288 4.638 4.350 -0.000 0.000 0.266 31 E C -1.253 175.391 176.600 0.074 0.000 1.009 31 E CA -0.922 55.520 56.400 0.070 0.000 0.902 31 E CB 0.709 30.472 29.700 0.105 0.000 0.972 31 E HN 0.460 nan 8.360 nan 0.000 0.439 32 P HA -0.121 nan 4.420 nan 0.000 0.226 32 P C -0.482 176.845 177.300 0.046 0.000 1.153 32 P CA 0.992 64.115 63.100 0.038 0.000 0.777 32 P CB 0.573 32.286 31.700 0.021 0.000 0.794 33 E N -0.151 120.090 120.200 0.068 0.000 2.256 33 E HA 0.295 4.645 4.350 -0.000 0.000 0.267 33 E C -0.440 176.237 176.600 0.128 0.000 0.892 33 E CA -0.906 55.538 56.400 0.073 0.000 0.775 33 E CB 1.336 31.069 29.700 0.056 0.000 1.207 33 E HN 0.068 nan 8.360 nan 0.000 0.420 34 N N 1.403 120.151 118.700 0.079 0.000 2.453 34 N HA 0.285 5.025 4.740 -0.000 0.000 0.253 34 N C -0.971 174.617 175.510 0.129 0.000 1.252 34 N CA 0.328 53.403 53.050 0.043 0.000 0.917 34 N CB 0.390 38.870 38.487 -0.012 0.000 1.117 34 N HN 0.272 nan 8.380 nan 0.000 0.442 35 F N -0.176 119.739 119.950 -0.059 0.000 2.678 35 F HA 0.630 5.157 4.527 0.000 0.000 0.308 35 F C -2.020 173.713 175.800 -0.111 0.000 1.118 35 F CA -1.188 56.770 58.000 -0.070 0.000 0.959 35 F CB 1.169 40.133 39.000 -0.060 0.000 1.305 35 F HN 0.268 nan 8.300 nan 0.000 0.443 36 L N 2.386 123.606 121.223 -0.005 0.000 2.562 36 L HA 0.572 4.912 4.340 -0.000 0.000 0.266 36 L C -1.732 175.168 176.870 0.050 0.000 0.949 36 L CA -0.165 54.587 54.840 -0.147 0.000 0.879 36 L CB 2.136 44.061 42.059 -0.223 0.000 1.278 36 L HN 0.868 nan 8.230 nan 0.000 0.404 37 E N 5.459 125.709 120.200 0.084 0.000 2.183 37 E HA 0.675 5.025 4.350 -0.000 0.000 0.271 37 E C -1.241 175.375 176.600 0.026 0.000 0.919 37 E CA -0.565 55.882 56.400 0.078 0.000 0.781 37 E CB 3.230 32.996 29.700 0.109 0.000 1.140 37 E HN 0.518 nan 8.360 nan 0.000 0.402 38 I N 1.447 122.036 120.570 0.030 0.000 2.775 38 I HA 0.329 4.499 4.170 -0.000 0.000 0.295 38 I C -1.810 174.341 176.117 0.056 0.000 1.287 38 I CA -0.310 61.016 61.300 0.043 0.000 1.029 38 I CB 1.923 39.959 38.000 0.059 0.000 1.282 38 I HN 0.631 nan 8.210 nan 0.000 0.426 39 E N 5.440 125.681 120.200 0.068 0.000 2.366 39 E HA 0.587 4.937 4.350 -0.000 0.000 0.278 39 E C -2.065 174.642 176.600 0.178 0.000 0.923 39 E CA -0.669 55.774 56.400 0.073 0.000 0.761 39 E CB 2.597 32.267 29.700 -0.050 0.000 1.231 39 E HN 0.358 nan 8.360 nan 0.000 0.443 40 V N 5.640 125.693 119.914 0.231 0.000 2.409 40 V HA 0.494 4.614 4.120 -0.000 0.000 0.291 40 V C -0.194 176.132 176.094 0.386 0.000 1.020 40 V CA -0.368 62.133 62.300 0.334 0.000 0.848 40 V CB 1.030 33.018 31.823 0.276 0.000 0.990 40 V HN 0.749 nan 8.190 nan 0.000 0.430 41 H N 2.704 121.891 119.070 0.195 0.000 3.150 41 H HA 0.323 4.879 4.556 -0.000 0.000 0.270 41 H C 0.133 175.561 175.328 0.166 0.000 1.573 41 H CA -0.574 55.575 56.048 0.168 0.000 1.195 41 H CB 0.648 30.476 29.762 0.109 0.000 1.874 41 H HN 0.526 nan 8.280 nan 0.000 0.691 42 N N 1.447 119.973 118.700 -0.289 0.000 2.705 42 N HA -0.115 4.625 4.740 -0.000 0.000 0.255 42 N C -2.284 173.120 175.510 -0.176 0.000 1.008 42 N CA 0.236 53.091 53.050 -0.325 0.000 0.742 42 N CB -0.453 37.669 38.487 -0.608 0.000 0.906 42 N HN 0.436 nan 8.380 nan 0.000 0.541 43 P HA 0.121 nan 4.420 nan 0.000 0.271 43 P C -0.963 176.165 177.300 -0.286 0.000 1.216 43 P CA 0.587 63.523 63.100 -0.273 0.000 0.776 43 P CB 0.859 32.446 31.700 -0.190 0.000 0.881 44 K N 1.095 121.264 120.400 -0.384 0.000 2.535 44 K HA 0.389 4.709 4.320 -0.000 0.000 0.250 44 K C -0.746 175.507 176.600 -0.579 0.000 0.948 44 K CA -0.487 55.536 56.287 -0.439 0.000 0.796 44 K CB 1.924 34.139 32.500 -0.476 0.000 1.216 44 K HN 0.256 nan 8.250 nan 0.000 0.432 45 T N 2.766 117.025 114.554 -0.491 0.000 2.743 45 T HA 0.215 4.565 4.350 -0.000 0.000 0.292 45 T C -0.562 173.776 174.700 -0.602 0.000 0.972 45 T CA -0.578 61.261 62.100 -0.434 0.000 0.967 45 T CB 0.108 68.847 68.868 -0.215 0.000 0.926 45 T HN 0.349 nan 8.240 nan 0.000 0.459 46 H N 4.132 122.884 119.070 -0.529 0.000 2.846 46 H HA 0.252 4.808 4.556 -0.000 0.000 0.278 46 H C 0.311 175.468 175.328 -0.286 0.000 1.117 46 H CA -0.168 55.617 56.048 -0.439 0.000 1.406 46 H CB 0.399 29.762 29.762 -0.665 0.000 1.445 46 H HN 0.489 nan 8.280 nan 0.000 0.469 47 I N 6.662 127.141 120.570 -0.152 0.000 2.416 47 I HA 0.063 4.233 4.170 -0.000 0.000 0.288 47 I C -1.553 174.534 176.117 -0.051 0.000 1.051 47 I CA -1.704 59.519 61.300 -0.127 0.000 1.375 47 I CB 0.973 38.895 38.000 -0.131 0.000 1.407 47 I HN 0.319 nan 8.210 nan 0.000 0.516 48 P HA 0.145 nan 4.420 nan 0.000 0.276 48 P C -0.675 176.618 177.300 -0.012 0.000 1.230 48 P CA -0.266 62.833 63.100 -0.001 0.000 0.776 48 P CB 1.114 32.816 31.700 0.004 0.000 0.888 49 N N 0.580 119.280 118.700 -0.000 0.000 2.294 49 N HA 0.111 4.851 4.740 -0.000 0.000 0.186 49 N C 0.950 176.459 175.510 -0.002 0.000 1.107 49 N CA 0.317 53.364 53.050 -0.005 0.000 0.884 49 N CB 0.669 39.155 38.487 -0.002 0.000 1.030 49 N HN 0.528 nan 8.380 nan 0.000 0.482 50 G N 0.157 108.960 108.800 0.004 0.000 2.537 50 G HA2 0.419 4.379 3.960 -0.000 0.000 0.308 50 G HA3 0.419 4.379 3.960 -0.000 0.000 0.308 50 G C 0.334 175.237 174.900 0.005 0.000 1.237 50 G CA -0.452 44.651 45.100 0.004 0.000 0.968 50 G HN -0.102 nan 8.290 nan 0.000 0.481 51 M N 0.059 119.662 119.600 0.004 0.000 2.557 51 M HA 0.123 4.603 4.480 -0.000 0.000 0.259 51 M C 0.922 177.226 176.300 0.008 0.000 1.086 51 M CA 1.153 56.456 55.300 0.005 0.000 1.096 51 M CB 0.220 32.822 32.600 0.003 0.000 1.424 51 M HN 0.479 nan 8.290 nan 0.000 0.488 52 D N -1.030 119.375 120.400 0.008 0.000 2.433 52 D HA 0.139 4.779 4.640 -0.000 0.000 0.211 52 D C 0.419 176.726 176.300 0.012 0.000 1.114 52 D CA 0.255 54.260 54.000 0.009 0.000 0.837 52 D CB 0.301 41.104 40.800 0.005 0.000 0.984 52 D HN 0.376 nan 8.370 nan 0.000 0.505 53 S N 0.494 116.204 115.700 0.017 0.000 2.596 53 S HA 0.141 4.611 4.470 -0.000 0.000 0.260 53 S C 0.504 175.126 174.600 0.038 0.000 1.336 53 S CA -0.478 57.738 58.200 0.027 0.000 0.993 53 S CB 1.268 64.488 63.200 0.033 0.000 0.923 53 S HN -0.092 nan 8.310 nan 0.000 0.567 54 K N 0.662 121.093 120.400 0.052 0.000 2.469 54 K HA 0.245 4.565 4.320 -0.000 0.000 0.274 54 K C 0.958 177.623 176.600 0.108 0.000 0.983 54 K CA 0.381 56.705 56.287 0.062 0.000 0.974 54 K CB -0.216 32.323 32.500 0.064 0.000 0.913 54 K HN 0.775 nan 8.250 nan 0.000 0.493 55 G N 2.009 110.869 108.800 0.100 0.000 2.491 55 G HA2 0.005 3.965 3.960 -0.000 0.000 0.238 55 G HA3 0.005 3.965 3.960 -0.000 0.000 0.238 55 G C 0.001 175.046 174.900 0.242 0.000 1.277 55 G CA -0.569 44.610 45.100 0.132 0.000 0.851 55 G HN 0.663 nan 8.290 nan 0.000 0.573 56 M N 2.038 121.724 119.600 0.144 0.000 2.248 56 M HA 0.414 4.894 4.480 -0.000 0.000 0.343 56 M C -0.466 176.028 176.300 0.323 0.000 1.243 56 M CA 0.619 55.951 55.300 0.053 0.000 1.025 56 M CB -0.155 32.262 32.600 -0.305 0.000 1.759 56 M HN 0.553 nan 8.290 nan 0.000 0.452 57 F N 1.793 121.834 119.950 0.152 0.000 2.741 57 F HA 0.735 5.262 4.527 0.000 0.000 0.311 57 F C -1.365 174.655 175.800 0.366 0.000 1.149 57 F CA -0.773 57.449 58.000 0.370 0.000 0.930 57 F CB 1.256 40.404 39.000 0.247 0.000 1.312 57 F HN 0.579 nan 8.300 nan 0.000 0.450 58 T N 0.224 114.983 114.554 0.342 0.000 2.876 58 T HA 0.719 5.069 4.350 -0.000 0.000 0.289 58 T C -1.678 173.122 174.700 0.167 0.000 1.014 58 T CA -0.322 61.800 62.100 0.037 0.000 0.986 58 T CB 1.754 70.621 68.868 -0.002 0.000 1.021 58 T HN 1.040 nan 8.240 nan 0.000 0.458 59 D N 1.050 121.442 120.400 -0.014 0.000 2.559 59 D HA 0.508 5.148 4.640 -0.000 0.000 0.250 59 D C -1.516 174.654 176.300 -0.217 0.000 1.135 59 D CA -0.647 53.444 54.000 0.152 0.000 0.955 59 D CB 0.679 41.729 40.800 0.418 0.000 1.442 59 D HN 0.584 nan 8.370 nan 0.000 0.471 60 Y N -0.985 119.468 120.300 0.256 0.000 2.499 60 Y HA 0.400 4.950 4.550 0.000 0.000 0.347 60 Y C 0.369 176.368 175.900 0.164 0.000 0.987 60 Y CA -1.157 57.058 58.100 0.193 0.000 1.044 60 Y CB 1.769 40.378 38.460 0.248 0.000 1.245 60 Y HN 0.416 nan 8.280 nan 0.000 0.461 61 E N 2.847 123.168 120.200 0.201 0.000 2.249 61 E HA 0.495 4.845 4.350 -0.000 0.000 0.280 61 E C -1.314 175.434 176.600 0.246 0.000 1.016 61 E CA -0.312 56.168 56.400 0.133 0.000 0.830 61 E CB 0.708 30.386 29.700 -0.036 0.000 1.081 61 E HN 0.613 nan 8.360 nan 0.000 0.395 62 I N 6.306 126.982 120.570 0.176 0.000 2.362 62 I HA 0.348 4.518 4.170 -0.000 0.000 0.289 62 I C -0.197 175.998 176.117 0.130 0.000 0.994 62 I CA -0.764 60.637 61.300 0.168 0.000 1.158 62 I CB 1.457 39.474 38.000 0.028 0.000 1.315 62 I HN 0.551 nan 8.210 nan 0.000 0.451 63 I N 6.830 127.492 120.570 0.154 0.000 2.406 63 I HA 0.514 4.684 4.170 -0.000 0.000 0.290 63 I C -1.200 174.950 176.117 0.055 0.000 0.999 63 I CA -0.205 61.157 61.300 0.103 0.000 1.124 63 I CB 1.481 39.549 38.000 0.114 0.000 1.289 63 I HN 0.707 nan 8.210 nan 0.000 0.441 64 C N 7.956 127.275 119.300 0.032 0.000 2.698 64 C HA 0.650 5.110 4.460 -0.000 0.000 0.309 64 C C -0.891 174.086 174.990 -0.022 0.000 1.186 64 C CA -0.450 58.566 59.018 -0.004 0.000 1.474 64 C CB 1.860 29.586 27.740 -0.023 0.000 2.020 64 C HN 0.900 nan 8.230 nan 0.000 0.474 65 R N 2.949 123.435 120.500 -0.023 0.000 2.561 65 R HA 0.738 5.078 4.340 -0.000 0.000 0.297 65 R C -0.924 175.301 176.300 -0.125 0.000 0.969 65 R CA -0.235 55.878 56.100 0.022 0.000 0.879 65 R CB 2.279 32.686 30.300 0.179 0.000 1.178 65 R HN 0.856 nan 8.270 nan 0.000 0.445 66 T N 0.360 114.683 114.554 -0.385 0.000 2.786 66 T HA 0.189 4.539 4.350 -0.000 0.000 0.316 66 T C -0.987 173.192 174.700 -0.867 0.000 1.503 66 T CA -0.630 60.883 62.100 -0.979 0.000 1.019 66 T CB 1.088 69.371 68.868 -0.976 0.000 1.415 66 T HN 0.755 nan 8.240 nan 0.000 0.496 67 N N 2.112 120.198 118.700 -1.023 0.000 2.194 67 N HA 0.192 4.932 4.740 -0.000 0.000 0.231 67 N C -0.162 175.177 175.510 -0.285 0.000 1.247 67 N CA -0.339 52.440 53.050 -0.452 0.000 0.884 67 N CB -0.303 38.041 38.487 -0.237 0.000 1.146 67 N HN 0.517 nan 8.380 nan 0.000 0.516 68 L N 1.968 122.993 121.223 -0.331 0.000 2.499 68 L HA 0.153 4.493 4.340 -0.000 0.000 0.273 68 L C -0.690 176.190 176.870 0.017 0.000 1.195 68 L CA -1.017 53.757 54.840 -0.109 0.000 0.882 68 L CB 0.595 42.635 42.059 -0.032 0.000 1.133 68 L HN -0.021 nan 8.230 nan 0.000 0.483 69 P HA -0.153 nan 4.420 nan 0.000 0.223 69 P C 1.158 178.445 177.300 -0.023 0.000 1.144 69 P CA 1.111 64.212 63.100 0.000 0.000 0.783 69 P CB 0.182 31.881 31.700 -0.000 0.000 0.771 70 S N -2.026 113.683 115.700 0.015 0.000 2.489 70 S HA 0.014 4.484 4.470 -0.000 0.000 0.228 70 S C 0.654 175.046 174.600 -0.346 0.000 0.995 70 S CA -0.109 58.019 58.200 -0.121 0.000 0.934 70 S CB -0.879 62.263 63.200 -0.096 0.000 0.771 70 S HN -0.083 nan 8.310 nan 0.000 0.522 71 F N 1.633 121.409 119.950 -0.289 0.000 2.378 71 F HA 0.440 4.967 4.527 0.000 0.000 0.325 71 F C 1.808 177.348 175.800 -0.434 0.000 1.097 71 F CA -0.826 56.977 58.000 -0.329 0.000 1.079 71 F CB 0.680 39.580 39.000 -0.168 0.000 1.240 71 F HN 0.068 nan 8.300 nan 0.000 0.519 72 H N 0.172 119.331 119.070 0.149 0.000 2.648 72 H HA 0.175 4.731 4.556 -0.000 0.000 0.265 72 H C -0.211 175.166 175.328 0.082 0.000 0.961 72 H CA 0.235 56.333 56.048 0.083 0.000 1.185 72 H CB 0.493 30.280 29.762 0.042 0.000 1.449 72 H HN 0.463 nan 8.280 nan 0.000 0.523 73 K N 0.038 120.549 120.400 0.185 0.000 2.556 73 K HA 0.343 4.663 4.320 -0.000 0.000 0.274 73 K C 0.275 176.916 176.600 0.068 0.000 0.966 73 K CA -0.849 55.508 56.287 0.116 0.000 0.865 73 K CB 2.453 35.021 32.500 0.113 0.000 1.444 73 K HN -0.157 nan 8.250 nan 0.000 0.433 74 R N 0.378 120.901 120.500 0.038 0.000 2.062 74 R HA 0.044 4.384 4.340 -0.000 0.000 0.229 74 R C -0.144 176.156 176.300 0.001 0.000 1.128 74 R CA 1.095 57.197 56.100 0.004 0.000 0.960 74 R CB 0.217 30.543 30.300 0.043 0.000 0.855 74 R HN 0.443 nan 8.270 nan 0.000 0.432 75 V N 0.872 120.806 119.914 0.032 0.000 2.495 75 V HA 0.350 4.470 4.120 -0.000 0.000 0.298 75 V C -0.739 175.382 176.094 0.044 0.000 1.031 75 V CA -0.602 61.719 62.300 0.034 0.000 0.871 75 V CB 1.830 33.678 31.823 0.042 0.000 0.988 75 V HN 0.135 nan 8.190 nan 0.000 0.432 76 S N 3.943 119.667 115.700 0.041 0.000 2.557 76 S HA 0.602 5.072 4.470 -0.000 0.000 0.291 76 S C -0.723 173.899 174.600 0.038 0.000 1.116 76 S CA -0.787 57.442 58.200 0.047 0.000 0.992 76 S CB 1.547 64.788 63.200 0.068 0.000 1.028 76 S HN 0.697 nan 8.310 nan 0.000 0.484 77 K N 2.893 123.314 120.400 0.035 0.000 2.579 77 K HA 0.639 4.959 4.320 -0.000 0.000 0.250 77 K C -1.039 175.573 176.600 0.020 0.000 0.952 77 K CA -0.505 55.807 56.287 0.042 0.000 0.857 77 K CB 1.073 33.607 32.500 0.057 0.000 1.123 77 K HN 0.536 nan 8.250 nan 0.000 0.433 78 V N 0.099 120.012 119.914 -0.002 0.000 3.130 78 V HA 0.672 4.792 4.120 -0.000 0.000 0.310 78 V C -0.995 175.091 176.094 -0.014 0.000 1.158 78 V CA -1.218 61.063 62.300 -0.032 0.000 1.029 78 V CB 2.043 33.797 31.823 -0.115 0.000 1.057 78 V HN 0.655 nan 8.190 nan 0.000 0.436 79 R N 1.598 122.101 120.500 0.004 0.000 2.589 79 R HA 0.766 5.106 4.340 -0.000 0.000 0.293 79 R C -1.109 175.227 176.300 0.060 0.000 0.963 79 R CA -0.911 55.233 56.100 0.073 0.000 0.905 79 R CB 2.043 32.413 30.300 0.117 0.000 1.144 79 R HN 0.679 nan 8.270 nan 0.000 0.459 80 R N 2.193 122.793 120.500 0.167 0.000 2.604 80 R HA 0.365 4.705 4.340 -0.000 0.000 0.281 80 R C -0.406 176.194 176.300 0.499 0.000 1.020 80 R CA -0.920 55.288 56.100 0.180 0.000 0.899 80 R CB 2.258 32.450 30.300 -0.181 0.000 1.205 80 R HN 0.571 nan 8.270 nan 0.000 0.450 81 R N 0.686 121.461 120.500 0.459 0.000 2.577 81 R HA 0.128 4.468 4.340 -0.000 0.000 0.269 81 R C 0.993 177.696 176.300 0.672 0.000 1.084 81 R CA -0.296 56.146 56.100 0.570 0.000 1.163 81 R CB 0.493 31.039 30.300 0.410 0.000 1.100 81 R HN 0.588 nan 8.270 nan 0.000 0.547 82 Y N 1.243 121.857 120.300 0.523 0.000 2.207 82 Y HA -0.281 4.269 4.550 -0.000 0.000 0.287 82 Y C 2.260 178.364 175.900 0.340 0.000 1.156 82 Y CA 2.238 60.552 58.100 0.357 0.000 1.182 82 Y CB 0.026 38.589 38.460 0.172 0.000 0.979 82 Y HN 0.711 nan 8.280 nan 0.000 0.521 83 S N -0.863 115.070 115.700 0.389 0.000 2.419 83 S HA -0.186 4.284 4.470 -0.000 0.000 0.233 83 S C 1.591 176.357 174.600 0.278 0.000 1.016 83 S CA 1.333 59.692 58.200 0.265 0.000 0.974 83 S CB -0.410 62.925 63.200 0.225 0.000 0.786 83 S HN 0.501 nan 8.310 nan 0.000 0.492 84 D N 0.986 121.596 120.400 0.351 0.000 2.144 84 D HA 0.032 4.672 4.640 -0.000 0.000 0.200 84 D C 1.476 178.013 176.300 0.396 0.000 0.978 84 D CA 0.867 55.138 54.000 0.450 0.000 0.833 84 D CB -0.403 40.637 40.800 0.401 0.000 0.961 84 D HN 0.457 nan 8.370 nan 0.000 0.470 85 F N 1.662 121.714 119.950 0.169 0.000 2.171 85 F HA -0.079 4.448 4.527 -0.000 0.000 0.300 85 F C 2.474 178.145 175.800 -0.216 0.000 1.090 85 F CA 0.948 58.891 58.000 -0.094 0.000 1.293 85 F CB -0.147 38.643 39.000 -0.350 0.000 1.013 85 F HN -0.075 nan 8.300 nan 0.000 0.486 86 E N -0.606 119.573 120.200 -0.035 0.000 2.077 86 E HA -0.237 4.113 4.350 -0.000 0.000 0.193 86 E C 2.027 178.693 176.600 0.110 0.000 0.989 86 E CA 1.297 57.665 56.400 -0.054 0.000 0.800 86 E CB -0.377 29.315 29.700 -0.013 0.000 0.746 86 E HN 0.363 nan 8.360 nan 0.000 0.452 87 F N 0.800 120.812 119.950 0.103 0.000 2.146 87 F HA -0.177 4.350 4.527 -0.000 0.000 0.298 87 F C 1.979 177.925 175.800 0.244 0.000 1.096 87 F CA 0.964 59.070 58.000 0.177 0.000 1.275 87 F CB -0.325 38.831 39.000 0.260 0.000 1.008 87 F HN -0.019 nan 8.300 nan 0.000 0.480 88 F N 1.336 121.304 119.950 0.029 0.000 2.134 88 F HA -0.158 4.369 4.527 0.000 0.000 0.299 88 F C 2.649 178.314 175.800 -0.225 0.000 1.097 88 F CA 2.133 59.954 58.000 -0.297 0.000 1.264 88 F CB -0.839 37.442 39.000 -1.198 0.000 1.001 88 F HN -0.044 nan 8.300 nan 0.000 0.479 89 R N 0.944 121.248 120.500 -0.327 0.000 2.091 89 R HA -0.119 4.221 4.340 -0.000 0.000 0.238 89 R C 1.126 177.270 176.300 -0.260 0.000 1.136 89 R CA 1.041 56.972 56.100 -0.282 0.000 0.959 89 R CB -0.215 30.037 30.300 -0.079 0.000 0.856 89 R HN 0.232 nan 8.270 nan 0.000 0.437 93 I N 0.953 121.395 120.570 -0.215 0.000 2.264 93 I HA -0.291 3.879 4.170 -0.000 0.000 0.248 93 I C 2.330 178.388 176.117 -0.100 0.000 1.111 93 I CA 2.015 63.236 61.300 -0.132 0.000 1.382 93 I CB -0.158 37.785 38.000 -0.095 0.000 1.060 93 I HN 0.352 nan 8.210 nan 0.000 0.418 94 K N 1.043 121.380 120.400 -0.106 0.000 2.057 94 K HA -0.244 4.076 4.320 -0.000 0.000 0.206 94 K C 2.115 178.677 176.600 -0.064 0.000 1.050 94 K CA 1.580 57.821 56.287 -0.076 0.000 0.935 94 K CB -0.062 32.390 32.500 -0.079 0.000 0.715 94 K HN 0.267 nan 8.250 nan 0.000 0.439 95 E N 0.647 120.803 120.200 -0.074 0.000 2.077 95 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 95 E C 1.947 178.526 176.600 -0.036 0.000 0.989 95 E CA 1.219 57.590 56.400 -0.049 0.000 0.800 95 E CB -0.077 29.597 29.700 -0.043 0.000 0.746 95 E HN 0.372 nan 8.360 nan 0.000 0.452 96 I N 1.354 121.895 120.570 -0.048 0.000 2.264 96 I HA -0.291 3.879 4.170 -0.000 0.000 0.248 96 I C 2.671 178.790 176.117 0.003 0.000 1.111 96 I CA 1.471 62.763 61.300 -0.012 0.000 1.382 96 I CB -0.347 37.619 38.000 -0.056 0.000 1.060 96 I HN 0.231 nan 8.210 nan 0.000 0.418 97 S N 0.581 116.266 115.700 -0.024 0.000 2.406 97 S HA -0.120 4.350 4.470 -0.000 0.000 0.228 97 S C 1.965 176.541 174.600 -0.040 0.000 1.020 97 S CA 0.787 58.971 58.200 -0.027 0.000 0.965 97 S CB -0.361 62.822 63.200 -0.029 0.000 0.798 97 S HN 0.378 nan 8.310 nan 0.000 0.488 98 M N 0.902 120.478 119.600 -0.039 0.000 2.254 98 M HA 0.207 4.687 4.480 -0.000 0.000 0.265 98 M C 1.642 177.903 176.300 -0.064 0.000 1.066 98 M CA 1.023 56.297 55.300 -0.044 0.000 1.123 98 M CB -0.482 32.098 32.600 -0.033 0.000 1.388 98 M HN 0.262 nan 8.290 nan 0.000 0.425 99 L N 0.410 121.595 121.223 -0.064 0.000 2.622 99 L HA -0.036 4.304 4.340 -0.000 0.000 0.233 99 L C 0.033 176.714 176.870 -0.315 0.000 1.156 99 L CA -0.021 54.751 54.840 -0.113 0.000 0.866 99 L CB -0.766 41.303 42.059 0.017 0.000 0.980 99 L HN 0.431 nan 8.230 nan 0.000 0.448 100 N N 0.808 119.374 118.700 -0.224 0.000 2.726 100 N HA -0.194 4.546 4.740 -0.000 0.000 0.253 100 N C -0.313 174.978 175.510 -0.365 0.000 1.059 100 N CA 0.618 53.522 53.050 -0.244 0.000 0.701 100 N CB -1.229 37.125 38.487 -0.221 0.000 0.899 100 N HN 0.424 nan 8.380 nan 0.000 0.548 101 H N -0.764 118.286 119.070 -0.034 0.000 2.439 101 H HA 0.174 4.730 4.556 0.000 0.000 0.230 101 H C -1.469 173.835 175.328 -0.040 0.000 1.420 101 H CA -1.053 54.973 56.048 -0.037 0.000 1.305 101 H CB 0.762 30.492 29.762 -0.054 0.000 1.667 101 H HN 0.214 nan 8.280 nan 0.000 0.515 102 P HA -0.107 nan 4.420 nan 0.000 0.234 102 P C 0.759 178.072 177.300 0.022 0.000 1.162 102 P CA 0.911 64.024 63.100 0.022 0.000 0.759 102 P CB 0.427 32.130 31.700 0.005 0.000 0.813 103 K N -1.019 119.404 120.400 0.038 0.000 2.391 103 K HA 0.150 4.470 4.320 -0.000 0.000 0.197 103 K C 0.488 177.090 176.600 0.003 0.000 1.087 103 K CA -0.067 56.232 56.287 0.020 0.000 1.012 103 K CB 0.654 33.171 32.500 0.028 0.000 0.925 103 K HN -0.040 nan 8.250 nan 0.000 0.547 104 V N 3.422 123.330 119.914 -0.011 0.000 2.585 104 V HA 0.035 4.155 4.120 -0.000 0.000 0.296 104 V C 0.170 176.218 176.094 -0.077 0.000 1.035 104 V CA 0.647 62.900 62.300 -0.077 0.000 1.084 104 V CB 0.449 32.157 31.823 -0.191 0.000 0.953 104 V HN 0.209 nan 8.190 nan 0.000 0.483 105 M N 5.009 124.565 119.600 -0.072 0.000 2.311 105 M HA 0.484 4.964 4.480 -0.000 0.000 0.325 105 M C -0.973 175.282 176.300 -0.076 0.000 1.061 105 M CA -0.703 54.562 55.300 -0.059 0.000 0.957 105 M CB 2.116 34.694 32.600 -0.036 0.000 1.646 105 M HN 0.323 nan 8.290 nan 0.000 0.434 106 V N 4.235 124.112 119.914 -0.060 0.000 2.407 106 V HA 0.343 4.463 4.120 -0.000 0.000 0.278 106 V C -2.035 174.090 176.094 0.052 0.000 1.037 106 V CA -1.497 60.773 62.300 -0.050 0.000 0.900 106 V CB 0.969 32.765 31.823 -0.046 0.000 0.983 106 V HN 0.677 nan 8.190 nan 0.000 0.459 107 P HA 0.138 nan 4.420 nan 0.000 0.269 107 P C -0.074 177.483 177.300 0.427 0.000 1.217 107 P CA -0.108 63.091 63.100 0.165 0.000 0.783 107 P CB 0.244 32.032 31.700 0.146 0.000 0.898 108 H N 0.030 119.235 119.070 0.224 0.000 2.871 108 H HA 0.090 4.646 4.556 -0.000 0.000 0.355 108 H C 0.348 175.729 175.328 0.088 0.000 1.092 108 H CA -0.704 55.426 56.048 0.137 0.000 1.420 108 H CB 0.350 30.154 29.762 0.070 0.000 1.400 108 H HN 0.276 nan 8.280 nan 0.000 0.604 109 L N 4.724 125.912 121.223 -0.059 0.000 2.367 109 L HA 0.152 4.492 4.340 -0.000 0.000 0.275 109 L C -2.047 174.714 176.870 -0.182 0.000 1.129 109 L CA -1.814 52.707 54.840 -0.531 0.000 0.839 109 L CB 0.901 42.582 42.059 -0.631 0.000 1.133 109 L HN 0.440 nan 8.230 nan 0.000 0.453 110 P HA 0.171 nan 4.420 nan 0.000 0.276 110 P C 0.268 177.578 177.300 0.017 0.000 1.261 110 P CA -0.064 63.027 63.100 -0.015 0.000 0.800 110 P CB 0.660 32.364 31.700 0.006 0.000 1.066 111 G N 0.101 108.889 108.800 -0.020 0.000 2.233 111 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.270 111 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.270 111 G C 0.968 175.754 174.900 -0.190 0.000 1.011 111 G CA 0.728 45.765 45.100 -0.106 0.000 0.762 111 G HN 0.507 nan 8.290 nan 0.000 0.511 112 K N -0.717 119.663 120.400 -0.034 0.000 1.991 112 K HA 0.105 4.425 4.320 -0.000 0.000 0.207 112 K C 1.595 178.136 176.600 -0.098 0.000 1.045 112 K CA 0.909 57.191 56.287 -0.008 0.000 0.937 112 K CB -0.023 32.501 32.500 0.040 0.000 0.720 112 K HN 0.387 nan 8.250 nan 0.000 0.438 113 I N 1.989 122.515 120.570 -0.074 0.000 2.815 113 I HA -0.093 4.077 4.170 -0.000 0.000 0.291 113 I C -0.058 176.000 176.117 -0.099 0.000 1.209 113 I CA 0.241 61.498 61.300 -0.071 0.000 1.431 113 I CB -0.050 37.920 38.000 -0.050 0.000 1.351 113 I HN 0.073 nan 8.210 nan 0.000 0.585 114 L N 6.444 127.614 121.223 -0.088 0.000 2.439 114 L HA 0.304 4.644 4.340 -0.000 0.000 0.270 114 L C -0.043 176.787 176.870 -0.067 0.000 0.972 114 L CA -0.020 54.761 54.840 -0.097 0.000 0.836 114 L CB 1.710 43.695 42.059 -0.124 0.000 1.255 114 L HN 0.480 nan 8.230 nan 0.000 0.404 115 L N 1.870 123.058 121.223 -0.058 0.000 3.086 115 L HA 0.513 4.853 4.340 -0.000 0.000 0.274 115 L C 0.059 176.907 176.870 -0.037 0.000 1.184 115 L CA 0.432 55.248 54.840 -0.040 0.000 1.002 115 L CB 0.531 42.572 42.059 -0.030 0.000 1.383 115 L HN 0.509 nan 8.230 nan 0.000 0.582 116 S N -0.711 114.960 115.700 -0.049 0.000 2.599 116 S HA 0.368 4.838 4.470 -0.000 0.000 0.294 116 S C -0.401 174.166 174.600 -0.056 0.000 1.094 116 S CA -0.743 57.433 58.200 -0.041 0.000 0.931 116 S CB 1.173 64.352 63.200 -0.036 0.000 1.093 116 S HN 0.339 nan 8.310 nan 0.000 0.488 117 N N 1.378 120.057 118.700 -0.036 0.000 2.365 117 N HA -0.025 4.715 4.740 -0.000 0.000 0.265 117 N C 1.690 177.140 175.510 -0.100 0.000 1.288 117 N CA -0.088 52.939 53.050 -0.038 0.000 0.869 117 N CB 0.456 38.957 38.487 0.022 0.000 1.071 117 N HN 0.660 nan 8.380 nan 0.000 0.480 118 R N 3.221 123.584 120.500 -0.227 0.000 2.200 118 R HA -0.157 4.183 4.340 -0.000 0.000 0.234 118 R C 0.432 176.480 176.300 -0.421 0.000 1.127 118 R CA 1.521 57.390 56.100 -0.384 0.000 0.989 118 R CB -0.296 29.658 30.300 -0.577 0.000 0.869 118 R HN 0.550 nan 8.270 nan 0.000 0.459 119 F N 1.819 121.766 119.950 -0.006 0.000 2.693 119 F HA 0.182 4.709 4.527 0.000 0.000 0.303 119 F C 0.750 176.537 175.800 -0.022 0.000 1.097 119 F CA -0.592 57.399 58.000 -0.015 0.000 1.330 119 F CB 0.417 39.407 39.000 -0.016 0.000 1.067 119 F HN 0.032 nan 8.300 nan 0.000 0.565 120 S N -0.513 115.243 115.700 0.095 0.000 2.585 120 S HA 0.083 4.553 4.470 -0.000 0.000 0.273 120 S C 0.870 175.495 174.600 0.043 0.000 1.339 120 S CA -0.592 57.643 58.200 0.059 0.000 1.028 120 S CB 0.746 63.962 63.200 0.026 0.000 0.906 120 S HN 0.381 nan 8.310 nan 0.000 0.528 121 N N 1.471 120.190 118.700 0.033 0.000 2.166 121 N HA -0.160 4.580 4.740 -0.000 0.000 0.186 121 N C 1.610 177.135 175.510 0.024 0.000 1.019 121 N CA 1.531 54.597 53.050 0.026 0.000 0.856 121 N CB -0.180 38.317 38.487 0.017 0.000 0.993 121 N HN 0.766 nan 8.380 nan 0.000 0.426 122 E N 0.704 120.914 120.200 0.016 0.000 2.021 122 E HA -0.188 4.162 4.350 -0.000 0.000 0.200 122 E C 2.081 178.683 176.600 0.004 0.000 1.015 122 E CA 1.352 57.757 56.400 0.009 0.000 0.824 122 E CB -0.274 29.426 29.700 0.001 0.000 0.762 122 E HN 0.110 nan 8.360 nan 0.000 0.454 123 V N 1.519 121.428 119.914 -0.008 0.000 2.295 123 V HA -0.255 3.865 4.120 -0.000 0.000 0.246 123 V C 2.336 178.432 176.094 0.004 0.000 1.049 123 V CA 1.675 63.957 62.300 -0.030 0.000 1.024 123 V CB -0.482 31.300 31.823 -0.069 0.000 0.648 123 V HN 0.268 nan 8.190 nan 0.000 0.447 124 I N 0.089 120.686 120.570 0.045 0.000 2.226 124 I HA -0.240 3.930 4.170 -0.000 0.000 0.245 124 I C 2.626 178.838 176.117 0.158 0.000 1.100 124 I CA 1.859 63.237 61.300 0.131 0.000 1.374 124 I CB -0.359 37.697 38.000 0.093 0.000 1.057 124 I HN 0.365 nan 8.210 nan 0.000 0.413 125 E N 1.464 121.717 120.200 0.090 0.000 2.106 125 E HA -0.219 4.131 4.350 -0.000 0.000 0.192 125 E C 1.939 178.575 176.600 0.061 0.000 0.984 125 E CA 1.477 57.927 56.400 0.083 0.000 0.806 125 E CB -0.066 29.666 29.700 0.053 0.000 0.750 125 E HN 0.433 nan 8.360 nan 0.000 0.458 126 E N -0.142 120.077 120.200 0.032 0.000 2.106 126 E HA -0.133 4.217 4.350 -0.000 0.000 0.192 126 E C 2.302 178.893 176.600 -0.015 0.000 0.984 126 E CA 0.788 57.191 56.400 0.006 0.000 0.806 126 E CB -0.075 29.618 29.700 -0.012 0.000 0.750 126 E HN 0.196 nan 8.360 nan 0.000 0.458 127 R N 0.537 121.022 120.500 -0.026 0.000 2.075 127 R HA -0.040 4.300 4.340 -0.000 0.000 0.232 127 R C 2.507 178.701 176.300 -0.176 0.000 1.126 127 R CA 0.717 56.750 56.100 -0.113 0.000 0.963 127 R CB -0.183 30.040 30.300 -0.129 0.000 0.858 127 R HN 0.048 nan 8.270 nan 0.000 0.435 128 R N 1.335 121.824 120.500 -0.017 0.000 2.080 128 R HA -0.202 4.138 4.340 -0.000 0.000 0.236 128 R C 2.080 178.388 176.300 0.013 0.000 1.137 128 R CA 1.915 58.038 56.100 0.038 0.000 0.943 128 R CB -0.132 30.302 30.300 0.224 0.000 0.846 128 R HN 0.348 nan 8.270 nan 0.000 0.431 129 Q N -1.035 118.786 119.800 0.035 0.000 2.050 129 Q HA -0.118 4.222 4.340 -0.000 0.000 0.202 129 Q C 2.133 178.150 176.000 0.028 0.000 0.980 129 Q CA 1.558 57.385 55.803 0.040 0.000 0.840 129 Q CB -0.321 28.440 28.738 0.039 0.000 0.898 129 Q HN 0.549 nan 8.270 nan 0.000 0.424 130 G N 1.067 109.866 108.800 -0.001 0.000 2.421 130 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.216 130 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.216 130 G C 1.426 176.334 174.900 0.013 0.000 1.171 130 G CA 0.587 45.693 45.100 0.010 0.000 0.775 130 G HN 0.166 nan 8.290 nan 0.000 0.543 131 L N 0.369 121.519 121.223 -0.122 0.000 2.083 131 L HA -0.100 4.240 4.340 -0.000 0.000 0.209 131 L C 2.678 179.585 176.870 0.063 0.000 1.083 131 L CA 1.301 56.017 54.840 -0.207 0.000 0.752 131 L CB -0.447 41.202 42.059 -0.682 0.000 0.899 131 L HN 0.276 nan 8.230 nan 0.000 0.433 132 N N -0.337 118.404 118.700 0.067 0.000 2.058 132 N HA -0.180 4.560 4.740 -0.000 0.000 0.191 132 N C 1.708 177.307 175.510 0.149 0.000 1.037 132 N CA 2.129 55.258 53.050 0.133 0.000 0.848 132 N CB -0.083 38.468 38.487 0.107 0.000 1.021 132 N HN 0.085 nan 8.380 nan 0.000 0.422 133 T N -0.917 113.716 114.554 0.131 0.000 2.746 133 T HA -0.152 4.198 4.350 -0.000 0.000 0.267 133 T C 1.261 176.064 174.700 0.172 0.000 1.039 133 T CA 1.374 63.549 62.100 0.126 0.000 1.142 133 T CB -0.569 68.363 68.868 0.107 0.000 0.866 133 T HN 0.452 nan 8.240 nan 0.000 0.444 134 W N 1.151 122.473 121.300 0.036 0.000 2.355 134 W HA -0.124 4.536 4.660 -0.000 0.000 0.309 134 W C 2.254 178.842 176.519 0.114 0.000 1.206 134 W CA 1.197 58.577 57.345 0.058 0.000 1.284 134 W CB -0.396 29.084 29.460 0.034 0.000 1.145 134 W HN 0.102 nan 8.180 nan 0.000 0.502 135 M N 0.746 120.580 119.600 0.391 0.000 2.117 135 M HA -0.228 4.252 4.480 -0.000 0.000 0.262 135 M C 2.051 178.407 176.300 0.094 0.000 1.065 135 M CA 1.979 57.456 55.300 0.295 0.000 1.114 135 M CB -0.866 32.008 32.600 0.456 0.000 1.361 135 M HN 0.146 nan 8.290 nan 0.000 0.408 136 Q N -1.805 118.047 119.800 0.087 0.000 2.167 136 Q HA -0.140 4.200 4.340 -0.000 0.000 0.202 136 Q C 2.235 178.228 176.000 -0.013 0.000 0.970 136 Q CA 1.654 57.481 55.803 0.041 0.000 0.855 136 Q CB -0.344 28.422 28.738 0.047 0.000 0.911 136 Q HN 0.586 nan 8.270 nan 0.000 0.438 137 S N -0.032 115.633 115.700 -0.058 0.000 2.355 137 S HA -0.100 4.370 4.470 -0.000 0.000 0.222 137 S C 2.000 176.506 174.600 -0.158 0.000 1.031 137 S CA 0.910 59.046 58.200 -0.106 0.000 0.993 137 S CB -0.059 63.061 63.200 -0.134 0.000 0.859 137 S HN 0.186 nan 8.310 nan 0.000 0.453 138 V N 2.013 121.743 119.914 -0.308 0.000 2.283 138 V HA -0.006 4.114 4.120 -0.000 0.000 0.243 138 V C 2.864 178.906 176.094 -0.087 0.000 1.039 138 V CA 1.702 63.811 62.300 -0.318 0.000 1.016 138 V CB -1.247 30.184 31.823 -0.654 0.000 0.650 138 V HN 0.596 nan 8.190 nan 0.000 0.449 139 A N 0.282 123.091 122.820 -0.018 0.000 2.121 139 A HA 0.007 4.327 4.320 -0.000 0.000 0.218 139 A C 2.182 179.794 177.584 0.047 0.000 1.154 139 A CA 1.506 53.582 52.037 0.066 0.000 0.679 139 A CB -0.762 18.293 19.000 0.092 0.000 0.795 139 A HN 0.562 nan 8.150 nan 0.000 0.458 140 G N -2.176 106.634 108.800 0.017 0.000 2.880 140 G HA2 0.006 3.966 3.960 -0.000 0.000 0.209 140 G HA3 0.006 3.966 3.960 -0.000 0.000 0.209 140 G C 0.621 175.526 174.900 0.008 0.000 1.157 140 G CA -0.017 45.087 45.100 0.006 0.000 0.779 140 G HN 0.607 nan 8.290 nan 0.000 0.539 141 H N 1.494 120.528 119.070 -0.059 0.000 2.899 141 H HA 0.145 4.701 4.556 -0.000 0.000 0.303 141 H C -1.482 173.814 175.328 -0.053 0.000 1.042 141 H CA -1.668 54.339 56.048 -0.069 0.000 1.479 141 H CB 1.898 31.601 29.762 -0.099 0.000 1.493 141 H HN -0.036 nan 8.280 nan 0.000 0.534 142 P HA -0.189 nan 4.420 nan 0.000 0.216 142 P C 1.770 179.142 177.300 0.120 0.000 1.154 142 P CA 1.237 64.341 63.100 0.007 0.000 0.865 142 P CB 0.286 31.928 31.700 -0.097 0.000 0.789 143 L N -1.822 119.573 121.223 0.287 0.000 2.093 143 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 143 L C 2.415 179.301 176.870 0.027 0.000 1.085 143 L CA 1.176 56.068 54.840 0.086 0.000 0.755 143 L CB -0.887 41.104 42.059 -0.112 0.000 0.904 143 L HN -0.009 nan 8.230 nan 0.000 0.435 144 L N -0.815 120.432 121.223 0.040 0.000 2.109 144 L HA -0.170 4.170 4.340 -0.000 0.000 0.207 144 L C 2.618 179.530 176.870 0.070 0.000 1.086 144 L CA 1.062 55.901 54.840 -0.003 0.000 0.760 144 L CB -0.557 41.478 42.059 -0.040 0.000 0.910 144 L HN 0.342 nan 8.230 nan 0.000 0.437 145 Q N -0.012 119.852 119.800 0.107 0.000 2.124 145 Q HA -0.171 4.169 4.340 -0.000 0.000 0.202 145 Q C 2.457 178.523 176.000 0.109 0.000 0.977 145 Q CA 1.967 57.852 55.803 0.137 0.000 0.850 145 Q CB -0.073 28.724 28.738 0.097 0.000 0.901 145 Q HN 0.620 nan 8.270 nan 0.000 0.429 146 S N -1.287 114.456 115.700 0.072 0.000 2.421 146 S HA 0.045 4.515 4.470 -0.000 0.000 0.224 146 S C 1.698 176.324 174.600 0.043 0.000 1.035 146 S CA 0.654 58.886 58.200 0.054 0.000 0.953 146 S CB 0.326 63.555 63.200 0.048 0.000 0.810 146 S HN 0.345 nan 8.310 nan 0.000 0.497 147 G N 0.444 109.272 108.800 0.047 0.000 3.228 147 G HA2 0.300 4.260 3.960 -0.000 0.000 0.245 147 G HA3 0.300 4.260 3.960 -0.000 0.000 0.245 147 G C 0.051 174.967 174.900 0.026 0.000 1.051 147 G CA 0.040 45.166 45.100 0.044 0.000 0.809 147 G HN 0.489 nan 8.290 nan 0.000 0.531 148 S N 0.722 116.431 115.700 0.016 0.000 2.430 148 S HA 0.357 4.827 4.470 -0.000 0.000 0.289 148 S C 1.293 175.887 174.600 -0.009 0.000 1.143 148 S CA -0.598 57.608 58.200 0.011 0.000 1.067 148 S CB 0.821 64.033 63.200 0.020 0.000 0.964 148 S HN 0.116 nan 8.310 nan 0.000 0.485 149 K N 3.749 124.152 120.400 0.004 0.000 2.167 149 K HA 0.020 4.340 4.320 -0.000 0.000 0.203 149 K C 1.935 178.568 176.600 0.055 0.000 1.052 149 K CA 0.783 57.070 56.287 0.001 0.000 0.956 149 K CB -0.470 32.044 32.500 0.023 0.000 0.735 149 K HN 0.545 nan 8.250 nan 0.000 0.451 150 V N 2.457 122.440 119.914 0.116 0.000 2.407 150 V HA -0.199 3.921 4.120 -0.000 0.000 0.248 150 V C 2.439 178.737 176.094 0.340 0.000 1.055 150 V CA 1.224 63.678 62.300 0.257 0.000 1.049 150 V CB -0.466 31.500 31.823 0.239 0.000 0.662 150 V HN 0.256 nan 8.190 nan 0.000 0.455 151 L N -0.061 121.332 121.223 0.283 0.000 2.012 151 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 151 L C 2.479 179.377 176.870 0.047 0.000 1.073 151 L CA 1.933 56.937 54.840 0.273 0.000 0.748 151 L CB -0.218 41.963 42.059 0.204 0.000 0.891 151 L HN 0.220 nan 8.230 nan 0.000 0.431 152 V N -0.121 119.691 119.914 -0.171 0.000 2.287 152 V HA -0.323 3.797 4.120 -0.000 0.000 0.248 152 V C 2.664 178.682 176.094 -0.127 0.000 1.053 152 V CA 2.230 64.245 62.300 -0.475 0.000 1.027 152 V CB -0.781 30.644 31.823 -0.664 0.000 0.646 152 V HN 0.499 nan 8.190 nan 0.000 0.447 153 R N -0.783 119.733 120.500 0.027 0.000 2.081 153 R HA -0.195 4.145 4.340 -0.000 0.000 0.235 153 R C 2.241 178.624 176.300 0.139 0.000 1.131 153 R CA 1.884 58.073 56.100 0.149 0.000 0.960 153 R CB -0.402 30.068 30.300 0.283 0.000 0.856 153 R HN 0.464 nan 8.270 nan 0.000 0.436 154 F N 0.874 120.698 119.950 -0.210 0.000 2.216 154 F HA -0.119 4.408 4.527 0.000 0.000 0.300 154 F C 1.711 177.226 175.800 -0.476 0.000 1.085 154 F CA 1.375 58.921 58.000 -0.756 0.000 1.326 154 F CB 0.007 38.088 39.000 -1.532 0.000 1.027 154 F HN 0.005 nan 8.300 nan 0.000 0.497 155 I N -0.609 119.810 120.570 -0.252 0.000 2.480 155 I HA -0.143 4.027 4.170 -0.000 0.000 0.251 155 I C 2.038 178.112 176.117 -0.071 0.000 1.124 155 I CA 1.010 62.213 61.300 -0.162 0.000 1.444 155 I CB -0.278 37.808 38.000 0.145 0.000 1.098 155 I HN 0.101 nan 8.210 nan 0.000 0.428 156 E N 1.106 121.310 120.200 0.005 0.000 2.127 156 E HA 0.141 4.491 4.350 -0.000 0.000 0.191 156 E C 1.033 177.647 176.600 0.024 0.000 0.964 156 E CA 0.116 56.547 56.400 0.051 0.000 0.832 156 E CB 0.077 29.846 29.700 0.116 0.000 0.790 156 E HN 0.332 nan 8.360 nan 0.000 0.465 157 A N 1.907 124.745 122.820 0.031 0.000 2.540 157 A HA -0.098 4.222 4.320 -0.000 0.000 0.239 157 A C 1.065 178.660 177.584 0.018 0.000 1.061 157 A CA 0.199 52.264 52.037 0.047 0.000 0.758 157 A CB 0.379 19.450 19.000 0.118 0.000 0.991 157 A HN 0.266 nan 8.150 nan 0.000 0.502 158 E N 1.478 121.690 120.200 0.020 0.000 2.077 158 E HA -0.142 4.208 4.350 -0.000 0.000 0.193 158 E C 0.621 177.233 176.600 0.019 0.000 0.989 158 E CA 1.341 57.748 56.400 0.011 0.000 0.800 158 E CB 0.035 29.742 29.700 0.012 0.000 0.746 158 E HN 0.576 nan 8.360 nan 0.000 0.452 159 K N 0.219 120.641 120.400 0.038 0.000 2.413 159 K HA 0.140 4.460 4.320 -0.000 0.000 0.257 159 K C -1.530 175.142 176.600 0.121 0.000 0.946 159 K CA -0.658 55.662 56.287 0.055 0.000 0.823 159 K CB 0.852 33.362 32.500 0.017 0.000 1.109 159 K HN -0.070 nan 8.250 nan 0.000 0.427 160 F N 6.184 126.133 119.950 -0.003 0.000 2.444 160 F HA 0.487 5.014 4.527 -0.000 0.000 0.360 160 F C -0.429 175.436 175.800 0.109 0.000 1.106 160 F CA 0.148 58.194 58.000 0.075 0.000 1.170 160 F CB 0.521 39.599 39.000 0.130 0.000 1.113 160 F HN 0.305 nan 8.300 nan 0.000 0.521 161 V N 0.000 119.670 119.914 -0.406 0.000 2.409 161 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 161 V CA 0.000 62.086 62.300 -0.357 0.000 1.235 161 V CB 0.000 31.688 31.823 -0.225 0.000 1.184 161 V HN 0.000 nan 8.190 nan 0.000 0.556