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 3cpw_1_V DATA FIRST_RESID 1 DATA SEQUENCE MHALVQLRGE VNMHTDIQDT LEMLNIHHVN HCTLVPETDA YRGMVAKVND DATA SEQUENCE FVAFGEPSQE TLETVLATRA EPLEGDADVD DEWVAEHTDY DDISGLAFAL DATA SEQUENCE LSEETTLREQ GLSPTLRLHP PRGGHDGVKH PVKEGGQLGK HDTEGIDDLL DATA SEQUENCE EAMR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.199 176.300 -0.168 0.000 1.140 1 M CA 0.000 55.155 55.300 -0.242 0.000 0.988 1 M CB 0.000 32.498 32.600 -0.169 0.000 1.302 2 H N 1.937 120.995 119.070 -0.018 0.000 2.499 2 H HA 0.810 5.366 4.556 -0.000 0.000 0.340 2 H C 0.087 175.429 175.328 0.023 0.000 1.148 2 H CA -0.617 55.460 56.048 0.049 0.000 1.215 2 H CB 1.865 31.718 29.762 0.152 0.000 1.529 2 H HN 0.745 nan 8.280 nan 0.000 0.510 3 A N 3.901 126.833 122.820 0.187 0.000 2.260 3 A HA 0.340 4.660 4.320 -0.000 0.000 0.308 3 A C -0.566 177.085 177.584 0.111 0.000 1.254 3 A CA -0.534 51.557 52.037 0.091 0.000 0.874 3 A CB 0.126 19.153 19.000 0.045 0.000 1.153 3 A HN 0.587 nan 8.150 nan 0.000 0.527 4 L N 3.622 124.895 121.223 0.083 0.000 2.282 4 L HA 0.533 4.873 4.340 -0.000 0.000 0.288 4 L C -1.028 175.883 176.870 0.068 0.000 1.033 4 L CA -0.598 54.296 54.840 0.090 0.000 0.807 4 L CB 1.738 43.830 42.059 0.054 0.000 1.209 4 L HN 0.450 nan 8.230 nan 0.000 0.423 5 V N 4.113 124.068 119.914 0.069 0.000 2.447 5 V HA 0.192 4.312 4.120 -0.000 0.000 0.292 5 V C -0.086 176.055 176.094 0.077 0.000 1.021 5 V CA -0.648 61.691 62.300 0.065 0.000 0.850 5 V CB 1.686 33.529 31.823 0.033 0.000 1.005 5 V HN 0.760 nan 8.190 nan 0.000 0.426 6 Q N 4.124 123.979 119.800 0.092 0.000 2.286 6 Q HA 0.346 4.686 4.340 -0.000 0.000 0.267 6 Q C -0.090 175.967 176.000 0.095 0.000 1.028 6 Q CA 0.136 55.995 55.803 0.092 0.000 0.901 6 Q CB 0.843 29.623 28.738 0.069 0.000 1.183 6 Q HN 0.810 nan 8.270 nan 0.000 0.392 7 L N 3.241 124.520 121.223 0.094 0.000 2.731 7 L HA 0.344 4.684 4.340 -0.000 0.000 0.240 7 L C 0.301 177.234 176.870 0.106 0.000 1.120 7 L CA -0.025 54.866 54.840 0.086 0.000 0.913 7 L CB 0.394 42.450 42.059 -0.006 0.000 1.213 7 L HN 0.540 nan 8.230 nan 0.000 0.515 8 R N 0.125 120.707 120.500 0.136 0.000 2.534 8 R HA 0.484 4.824 4.340 -0.000 0.000 0.301 8 R C 0.152 176.545 176.300 0.155 0.000 0.961 8 R CA -0.559 55.642 56.100 0.170 0.000 0.871 8 R CB 1.865 32.315 30.300 0.251 0.000 1.170 8 R HN -0.015 nan 8.270 nan 0.000 0.446 9 G N 0.835 109.698 108.800 0.104 0.000 2.732 9 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.244 9 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.244 9 G C 0.722 175.622 174.900 -0.000 0.000 1.226 9 G CA -0.238 44.889 45.100 0.044 0.000 0.860 9 G HN 0.852 nan 8.290 nan 0.000 0.583 10 E N -1.087 119.082 120.200 -0.050 0.000 2.158 10 E HA -0.038 4.312 4.350 -0.000 0.000 0.191 10 E C 0.756 177.302 176.600 -0.090 0.000 0.982 10 E CA 0.021 56.358 56.400 -0.106 0.000 0.823 10 E CB -0.185 29.453 29.700 -0.102 0.000 0.766 10 E HN 0.141 nan 8.360 nan 0.000 0.468 11 V N 3.518 123.404 119.914 -0.046 0.000 2.539 11 V HA -0.123 3.997 4.120 -0.000 0.000 0.300 11 V C 0.211 176.283 176.094 -0.037 0.000 1.019 11 V CA 0.770 63.048 62.300 -0.037 0.000 1.160 11 V CB -0.441 31.372 31.823 -0.017 0.000 0.901 11 V HN 0.501 nan 8.190 nan 0.000 0.481 12 N N 1.137 119.802 118.700 -0.059 0.000 2.948 12 N HA -0.183 4.556 4.740 -0.000 0.000 0.239 12 N C -0.061 175.375 175.510 -0.123 0.000 0.954 12 N CA 1.531 54.538 53.050 -0.073 0.000 0.941 12 N CB -0.851 37.616 38.487 -0.034 0.000 1.101 12 N HN 0.912 nan 8.380 nan 0.000 0.579 13 M N -0.129 119.367 119.600 -0.173 0.000 2.318 13 M HA 0.378 4.858 4.480 -0.000 0.000 0.347 13 M C 0.316 176.449 176.300 -0.278 0.000 1.175 13 M CA -0.467 54.638 55.300 -0.324 0.000 1.075 13 M CB 1.062 33.250 32.600 -0.687 0.000 1.614 13 M HN -0.049 nan 8.290 nan 0.000 0.456 14 H N 2.520 121.493 119.070 -0.162 0.000 3.073 14 H HA -0.031 4.525 4.556 -0.000 0.000 0.340 14 H C 0.761 176.006 175.328 -0.138 0.000 1.054 14 H CA 0.922 56.906 56.048 -0.107 0.000 1.372 14 H CB 0.609 30.335 29.762 -0.060 0.000 1.314 14 H HN 0.854 nan 8.280 nan 0.000 0.603 15 T N 1.522 116.109 114.554 0.054 0.000 2.821 15 T HA -0.151 4.199 4.350 -0.000 0.000 0.267 15 T C 1.433 176.115 174.700 -0.031 0.000 1.046 15 T CA 1.425 63.516 62.100 -0.015 0.000 1.139 15 T CB -0.071 68.794 68.868 -0.006 0.000 0.871 15 T HN 0.690 nan 8.240 nan 0.000 0.454 16 D N 1.041 121.431 120.400 -0.017 0.000 2.312 16 D HA -0.027 4.613 4.640 -0.000 0.000 0.211 16 D C 1.819 178.088 176.300 -0.051 0.000 0.964 16 D CA 0.529 54.505 54.000 -0.041 0.000 0.877 16 D CB -0.511 40.259 40.800 -0.050 0.000 0.924 16 D HN 0.405 nan 8.370 nan 0.000 0.515 17 I N -0.140 120.398 120.570 -0.053 0.000 2.400 17 I HA -0.127 4.043 4.170 -0.000 0.000 0.248 17 I C 2.698 178.726 176.117 -0.148 0.000 1.109 17 I CA 0.455 61.699 61.300 -0.093 0.000 1.425 17 I CB -0.253 37.666 38.000 -0.135 0.000 1.094 17 I HN -0.009 nan 8.210 nan 0.000 0.425 18 Q N 0.858 120.557 119.800 -0.168 0.000 2.167 18 Q HA -0.220 4.120 4.340 -0.000 0.000 0.202 18 Q C 1.441 177.360 176.000 -0.134 0.000 0.970 18 Q CA 1.481 57.179 55.803 -0.174 0.000 0.855 18 Q CB 0.173 28.813 28.738 -0.162 0.000 0.911 18 Q HN 0.405 nan 8.270 nan 0.000 0.438 19 D N -0.734 119.607 120.400 -0.099 0.000 2.224 19 D HA -0.084 4.556 4.640 -0.000 0.000 0.205 19 D C 1.563 177.813 176.300 -0.084 0.000 0.965 19 D CA 1.151 55.103 54.000 -0.080 0.000 0.852 19 D CB -0.045 40.721 40.800 -0.057 0.000 0.947 19 D HN 0.210 nan 8.370 nan 0.000 0.494 20 T N 0.667 115.171 114.554 -0.083 0.000 2.812 20 T HA 0.017 4.367 4.350 -0.000 0.000 0.264 20 T C 2.169 176.821 174.700 -0.080 0.000 1.042 20 T CA 0.316 62.374 62.100 -0.070 0.000 1.140 20 T CB -0.111 68.724 68.868 -0.056 0.000 0.870 20 T HN 0.119 nan 8.240 nan 0.000 0.445 21 L N 0.739 121.898 121.223 -0.107 0.000 2.131 21 L HA -0.109 4.231 4.340 -0.000 0.000 0.210 21 L C 2.609 179.359 176.870 -0.199 0.000 1.092 21 L CA 1.420 56.186 54.840 -0.124 0.000 0.759 21 L CB -0.489 41.487 42.059 -0.139 0.000 0.903 21 L HN 0.361 nan 8.230 nan 0.000 0.435 22 E N -0.436 119.617 120.200 -0.246 0.000 2.152 22 E HA -0.153 4.197 4.350 -0.000 0.000 0.192 22 E C 2.279 178.771 176.600 -0.181 0.000 0.983 22 E CA 0.867 57.037 56.400 -0.383 0.000 0.818 22 E CB 0.001 29.543 29.700 -0.263 0.000 0.758 22 E HN 0.483 nan 8.360 nan 0.000 0.467 23 M N 0.224 119.770 119.600 -0.090 0.000 2.296 23 M HA -0.068 4.412 4.480 -0.000 0.000 0.265 23 M C 1.425 177.731 176.300 0.010 0.000 1.064 23 M CA 0.986 56.271 55.300 -0.026 0.000 1.109 23 M CB 0.148 32.729 32.600 -0.031 0.000 1.396 23 M HN 0.085 nan 8.290 nan 0.000 0.430 24 L N 0.523 121.741 121.223 -0.008 0.000 2.653 24 L HA 0.109 4.449 4.340 -0.000 0.000 0.232 24 L C 0.142 177.022 176.870 0.016 0.000 1.169 24 L CA -0.192 54.672 54.840 0.040 0.000 0.951 24 L CB -0.544 41.536 42.059 0.036 0.000 1.181 24 L HN 0.425 nan 8.230 nan 0.000 0.460 25 N N 1.098 119.794 118.700 -0.006 0.000 2.741 25 N HA -0.204 4.536 4.740 -0.000 0.000 0.251 25 N C 0.023 175.560 175.510 0.044 0.000 1.112 25 N CA 1.128 54.214 53.050 0.060 0.000 0.750 25 N CB -1.278 37.278 38.487 0.114 0.000 1.119 25 N HN 0.548 nan 8.380 nan 0.000 0.561 26 I N -2.040 118.445 120.570 -0.142 0.000 2.378 26 I HA 0.410 4.580 4.170 -0.000 0.000 0.291 26 I C 0.403 176.330 176.117 -0.315 0.000 0.992 26 I CA -0.538 60.739 61.300 -0.039 0.000 1.154 26 I CB 1.203 39.210 38.000 0.012 0.000 1.315 26 I HN -0.081 nan 8.210 nan 0.000 0.448 27 H N 4.316 123.356 119.070 -0.050 0.000 3.058 27 H HA 0.435 4.991 4.556 -0.000 0.000 0.266 27 H C -0.616 174.280 175.328 -0.720 0.000 1.135 27 H CA -0.200 55.653 56.048 -0.324 0.000 1.174 27 H CB 0.318 29.882 29.762 -0.330 0.000 1.581 27 H HN 0.576 nan 8.280 nan 0.000 0.553 28 H N -0.685 118.232 119.070 -0.255 0.000 2.980 28 H HA 0.275 4.831 4.556 -0.000 0.000 0.367 28 H C -0.487 174.674 175.328 -0.279 0.000 1.206 28 H CA -0.972 54.831 56.048 -0.408 0.000 1.126 28 H CB 1.979 31.240 29.762 -0.834 0.000 1.838 28 H HN -0.135 nan 8.280 nan 0.000 0.552 29 V N 2.589 122.491 119.914 -0.019 0.000 2.655 29 V HA -0.080 4.040 4.120 -0.000 0.000 0.300 29 V C 0.613 176.754 176.094 0.078 0.000 1.044 29 V CA 0.413 62.733 62.300 0.035 0.000 1.095 29 V CB 0.223 32.075 31.823 0.048 0.000 0.952 29 V HN 0.892 nan 8.190 nan 0.000 0.485 30 N N 1.193 119.969 118.700 0.128 0.000 2.984 30 N HA -0.169 4.571 4.740 -0.000 0.000 0.227 30 N C 0.154 175.826 175.510 0.270 0.000 0.903 30 N CA 1.010 54.163 53.050 0.172 0.000 0.995 30 N CB -1.402 37.173 38.487 0.147 0.000 1.065 30 N HN 0.894 nan 8.380 nan 0.000 0.585 31 H N -0.280 118.842 119.070 0.086 0.000 2.610 31 H HA 0.406 4.962 4.556 -0.000 0.000 0.336 31 H C 0.174 175.537 175.328 0.059 0.000 1.087 31 H CA -0.053 56.045 56.048 0.083 0.000 1.405 31 H CB 1.460 31.298 29.762 0.127 0.000 1.460 31 H HN 0.271 nan 8.280 nan 0.000 0.538 32 C N 3.178 122.544 119.300 0.109 0.000 2.529 32 C HA 0.609 5.069 4.460 -0.000 0.000 0.329 32 C C 0.158 175.171 174.990 0.039 0.000 1.194 32 C CA -0.068 58.988 59.018 0.063 0.000 1.779 32 C CB 1.565 29.324 27.740 0.032 0.000 2.322 32 C HN 0.856 nan 8.230 nan 0.000 0.500 33 T N 3.374 117.947 114.554 0.032 0.000 2.883 33 T HA 0.584 4.934 4.350 -0.000 0.000 0.301 33 T C -1.676 173.021 174.700 -0.006 0.000 1.158 33 T CA -0.458 61.650 62.100 0.012 0.000 1.007 33 T CB 1.010 69.891 68.868 0.022 0.000 1.186 33 T HN 0.677 nan 8.240 nan 0.000 0.499 34 L N 3.373 124.575 121.223 -0.035 0.000 2.280 34 L HA 0.755 5.095 4.340 -0.000 0.000 0.287 34 L C -0.368 176.426 176.870 -0.127 0.000 1.023 34 L CA -1.092 53.712 54.840 -0.060 0.000 0.819 34 L CB 1.595 43.614 42.059 -0.067 0.000 1.212 34 L HN 0.378 nan 8.230 nan 0.000 0.420 35 V N 5.862 125.684 119.914 -0.154 0.000 2.444 35 V HA 0.572 4.692 4.120 -0.000 0.000 0.294 35 V C -2.323 173.542 176.094 -0.382 0.000 1.022 35 V CA -2.092 60.001 62.300 -0.345 0.000 0.850 35 V CB 2.350 34.010 31.823 -0.273 0.000 0.992 35 V HN 0.468 nan 8.190 nan 0.000 0.426 36 P HA 0.148 nan 4.420 nan 0.000 0.270 36 P C -0.847 176.296 177.300 -0.261 0.000 1.227 36 P CA 0.149 63.040 63.100 -0.348 0.000 0.788 36 P CB 0.367 31.886 31.700 -0.302 0.000 0.926 37 E N 0.645 120.742 120.200 -0.171 0.000 2.079 37 E HA 0.253 4.603 4.350 -0.000 0.000 0.252 37 E C -0.524 176.077 176.600 0.002 0.000 0.992 37 E CA -0.181 56.157 56.400 -0.103 0.000 0.829 37 E CB 0.269 29.848 29.700 -0.203 0.000 1.158 37 E HN 0.365 nan 8.360 nan 0.000 0.435 38 T N 0.634 115.249 114.554 0.101 0.000 2.907 38 T HA 0.119 4.469 4.350 -0.000 0.000 0.290 38 T C 0.654 175.409 174.700 0.092 0.000 1.066 38 T CA -0.822 61.345 62.100 0.112 0.000 1.012 38 T CB 1.575 70.554 68.868 0.185 0.000 1.184 38 T HN 0.207 nan 8.240 nan 0.000 0.522 39 D N 0.953 121.382 120.400 0.048 0.000 2.117 39 D HA -0.104 4.536 4.640 -0.000 0.000 0.197 39 D C 2.196 178.497 176.300 0.001 0.000 0.987 39 D CA 1.395 55.409 54.000 0.024 0.000 0.829 39 D CB -0.292 40.513 40.800 0.008 0.000 0.961 39 D HN 0.571 nan 8.370 nan 0.000 0.460 40 A N 0.492 123.291 122.820 -0.035 0.000 1.865 40 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 40 A C 2.135 179.631 177.584 -0.147 0.000 1.191 40 A CA 1.261 53.222 52.037 -0.127 0.000 0.623 40 A CB -1.319 17.546 19.000 -0.226 0.000 0.826 40 A HN 0.270 nan 8.150 nan 0.000 0.444 41 Y N -0.722 119.561 120.300 -0.028 0.000 2.333 41 Y HA -0.156 4.394 4.550 -0.000 0.000 0.290 41 Y C 2.678 178.550 175.900 -0.046 0.000 1.144 41 Y CA 1.602 59.680 58.100 -0.037 0.000 1.228 41 Y CB -0.144 38.295 38.460 -0.034 0.000 0.985 41 Y HN 0.242 nan 8.280 nan 0.000 0.542 42 R N -0.217 120.345 120.500 0.103 0.000 2.075 42 R HA -0.119 4.221 4.340 -0.000 0.000 0.232 42 R C 2.579 178.880 176.300 0.002 0.000 1.126 42 R CA 1.188 57.317 56.100 0.049 0.000 0.963 42 R CB -0.733 29.599 30.300 0.053 0.000 0.858 42 R HN 0.429 nan 8.270 nan 0.000 0.435 43 G N 0.581 109.376 108.800 -0.008 0.000 2.440 43 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.218 43 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.218 43 G C 1.414 176.294 174.900 -0.033 0.000 1.154 43 G CA 0.850 45.936 45.100 -0.023 0.000 0.767 43 G HN 0.208 nan 8.290 nan 0.000 0.552 44 M N 0.580 120.159 119.600 -0.036 0.000 2.086 44 M HA -0.084 4.396 4.480 -0.000 0.000 0.261 44 M C 2.841 179.111 176.300 -0.049 0.000 1.067 44 M CA 1.740 57.019 55.300 -0.035 0.000 1.116 44 M CB -0.522 32.067 32.600 -0.019 0.000 1.348 44 M HN 0.249 nan 8.290 nan 0.000 0.407 45 V N -1.999 117.862 119.914 -0.088 0.000 2.667 45 V HA -0.027 4.093 4.120 -0.000 0.000 0.252 45 V C 2.305 178.268 176.094 -0.217 0.000 1.065 45 V CA 1.540 63.706 62.300 -0.223 0.000 1.083 45 V CB -1.570 29.985 31.823 -0.448 0.000 0.692 45 V HN 0.365 nan 8.190 nan 0.000 0.468 46 A N 0.409 123.155 122.820 -0.123 0.000 2.015 46 A HA -0.115 4.205 4.320 -0.000 0.000 0.219 46 A C 2.380 179.964 177.584 -0.000 0.000 1.163 46 A CA 1.859 53.868 52.037 -0.047 0.000 0.646 46 A CB -0.510 18.482 19.000 -0.012 0.000 0.806 46 A HN 0.619 nan 8.150 nan 0.000 0.448 47 K N -0.493 119.905 120.400 -0.004 0.000 2.155 47 K HA 0.009 4.329 4.320 -0.000 0.000 0.203 47 K C 1.206 177.857 176.600 0.085 0.000 1.052 47 K CA 1.266 57.571 56.287 0.030 0.000 0.948 47 K CB -0.030 32.471 32.500 0.003 0.000 0.728 47 K HN 0.221 nan 8.250 nan 0.000 0.448 48 V N 2.096 122.048 119.914 0.064 0.000 3.649 48 V HA -0.102 4.018 4.120 -0.000 0.000 0.275 48 V C 1.781 177.990 176.094 0.191 0.000 1.281 48 V CA 0.496 62.880 62.300 0.140 0.000 1.143 48 V CB -0.338 31.516 31.823 0.052 0.000 0.892 48 V HN 0.462 nan 8.190 nan 0.000 0.441 49 N N 1.651 120.418 118.700 0.111 0.000 2.187 49 N HA -0.250 4.490 4.740 -0.000 0.000 0.194 49 N C 1.094 176.672 175.510 0.113 0.000 1.002 49 N CA 2.022 55.156 53.050 0.140 0.000 0.882 49 N CB 0.027 38.588 38.487 0.124 0.000 1.003 49 N HN 0.540 nan 8.380 nan 0.000 0.443 50 D N -1.452 118.964 120.400 0.027 0.000 2.339 50 D HA 0.015 4.655 4.640 -0.000 0.000 0.217 50 D C 0.240 176.207 176.300 -0.554 0.000 1.050 50 D CA 0.198 54.035 54.000 -0.271 0.000 0.856 50 D CB -0.039 40.509 40.800 -0.420 0.000 0.922 50 D HN 0.354 nan 8.370 nan 0.000 0.518 51 F N 0.140 120.108 119.950 0.031 0.000 2.729 51 F HA 0.227 4.754 4.527 -0.000 0.000 0.315 51 F C 0.451 176.266 175.800 0.025 0.000 1.102 51 F CA -0.337 57.672 58.000 0.015 0.000 1.204 51 F CB 0.933 39.936 39.000 0.004 0.000 1.052 51 F HN -0.283 nan 8.300 nan 0.000 0.551 52 V N -0.290 119.729 119.914 0.176 0.000 3.119 52 V HA 0.910 5.030 4.120 -0.000 0.000 0.311 52 V C -1.319 174.864 176.094 0.148 0.000 1.259 52 V CA -0.993 61.401 62.300 0.156 0.000 1.067 52 V CB 2.213 34.136 31.823 0.168 0.000 1.123 52 V HN -0.066 nan 8.190 nan 0.000 0.463 53 A N 1.866 124.759 122.820 0.123 0.000 2.408 53 A HA 0.900 5.220 4.320 -0.000 0.000 0.295 53 A C -1.264 176.331 177.584 0.018 0.000 1.040 53 A CA -0.339 51.683 52.037 -0.024 0.000 0.707 53 A CB 1.154 20.023 19.000 -0.218 0.000 1.235 53 A HN 1.469 nan 8.150 nan 0.000 0.418 54 F N 0.389 120.226 119.950 -0.188 0.000 2.662 54 F HA 0.971 5.498 4.527 -0.000 0.000 0.312 54 F C 0.086 175.768 175.800 -0.197 0.000 1.113 54 F CA -0.322 57.577 58.000 -0.169 0.000 0.951 54 F CB 1.405 40.333 39.000 -0.120 0.000 1.344 54 F HN 1.324 nan 8.300 nan 0.000 0.462 55 G N 0.474 109.201 108.800 -0.121 0.000 2.328 55 G HA2 0.350 4.310 3.960 -0.000 0.000 0.295 55 G HA3 0.350 4.310 3.960 -0.000 0.000 0.295 55 G C -2.430 172.562 174.900 0.154 0.000 1.413 55 G CA -0.984 44.018 45.100 -0.164 0.000 0.817 55 G HN 1.032 nan 8.290 nan 0.000 0.546 56 E N 1.261 121.606 120.200 0.242 0.000 2.130 56 E HA 0.500 4.850 4.350 -0.000 0.000 0.284 56 E C -2.102 174.552 176.600 0.090 0.000 1.018 56 E CA -1.870 54.662 56.400 0.220 0.000 0.817 56 E CB 1.619 31.434 29.700 0.192 0.000 1.078 56 E HN 0.252 nan 8.360 nan 0.000 0.396 57 P HA 0.049 nan 4.420 nan 0.000 0.278 57 P C -0.608 176.707 177.300 0.025 0.000 1.258 57 P CA -0.521 62.597 63.100 0.030 0.000 0.811 57 P CB 1.318 33.028 31.700 0.018 0.000 1.063 58 S N 0.271 115.985 115.700 0.023 0.000 2.603 58 S HA 0.048 4.518 4.470 -0.000 0.000 0.268 58 S C 1.450 176.066 174.600 0.026 0.000 1.317 58 S CA -0.125 58.090 58.200 0.026 0.000 1.012 58 S CB 0.807 64.022 63.200 0.025 0.000 0.926 58 S HN 0.470 nan 8.310 nan 0.000 0.539 59 Q N 1.104 120.928 119.800 0.039 0.000 2.112 59 Q HA -0.216 4.124 4.340 -0.000 0.000 0.206 59 Q C 1.784 177.806 176.000 0.037 0.000 0.987 59 Q CA 2.518 58.351 55.803 0.051 0.000 0.858 59 Q CB -0.433 28.355 28.738 0.082 0.000 0.905 59 Q HN 0.899 nan 8.270 nan 0.000 0.420 60 E N -0.792 119.426 120.200 0.030 0.000 2.017 60 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 60 E C 2.116 178.725 176.600 0.015 0.000 0.997 60 E CA 1.689 58.102 56.400 0.022 0.000 0.804 60 E CB -0.380 29.331 29.700 0.019 0.000 0.757 60 E HN 0.397 nan 8.360 nan 0.000 0.448 61 T N 2.337 116.899 114.554 0.013 0.000 2.665 61 T HA -0.194 4.156 4.350 -0.000 0.000 0.268 61 T C 1.893 176.595 174.700 0.003 0.000 1.035 61 T CA 1.301 63.406 62.100 0.008 0.000 1.151 61 T CB -0.388 68.486 68.868 0.009 0.000 0.862 61 T HN 0.024 nan 8.240 nan 0.000 0.438 62 L N 1.228 122.453 121.223 0.003 0.000 2.127 62 L HA -0.042 4.298 4.340 -0.000 0.000 0.211 62 L C 2.208 179.074 176.870 -0.006 0.000 1.089 62 L CA 1.711 56.548 54.840 -0.005 0.000 0.757 62 L CB -0.664 41.388 42.059 -0.010 0.000 0.899 62 L HN 0.288 nan 8.230 nan 0.000 0.434 63 E N -1.491 118.711 120.200 0.004 0.000 2.107 63 E HA -0.146 4.204 4.350 -0.000 0.000 0.191 63 E C 1.896 178.497 176.600 0.000 0.000 0.982 63 E CA 1.460 57.864 56.400 0.006 0.000 0.809 63 E CB -0.019 29.692 29.700 0.017 0.000 0.756 63 E HN 0.530 nan 8.360 nan 0.000 0.459 64 T N 0.587 115.140 114.554 -0.001 0.000 2.701 64 T HA -0.125 4.225 4.350 -0.000 0.000 0.263 64 T C 2.067 176.758 174.700 -0.014 0.000 1.040 64 T CA 1.014 63.111 62.100 -0.006 0.000 1.147 64 T CB -0.250 68.615 68.868 -0.005 0.000 0.865 64 T HN -0.028 nan 8.240 nan 0.000 0.426 65 V N 1.531 121.437 119.914 -0.014 0.000 2.295 65 V HA -0.124 3.996 4.120 -0.000 0.000 0.246 65 V C 2.530 178.605 176.094 -0.032 0.000 1.049 65 V CA 1.471 63.759 62.300 -0.021 0.000 1.024 65 V CB -0.672 31.141 31.823 -0.016 0.000 0.648 65 V HN 0.423 nan 8.190 nan 0.000 0.447 66 L N -0.253 120.951 121.223 -0.031 0.000 2.042 66 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 66 L C 2.696 179.537 176.870 -0.049 0.000 1.076 66 L CA 1.694 56.509 54.840 -0.042 0.000 0.749 66 L CB -0.748 41.292 42.059 -0.031 0.000 0.893 66 L HN 0.391 nan 8.230 nan 0.000 0.432 67 A N -1.060 121.742 122.820 -0.030 0.000 1.855 67 A HA -0.239 4.081 4.320 -0.000 0.000 0.215 67 A C 2.418 179.975 177.584 -0.044 0.000 1.191 67 A CA 2.404 54.424 52.037 -0.028 0.000 0.613 67 A CB -0.965 18.030 19.000 -0.009 0.000 0.829 67 A HN 0.360 nan 8.150 nan 0.000 0.442 68 T N -1.820 112.710 114.554 -0.039 0.000 2.821 68 T HA -0.056 4.294 4.350 -0.000 0.000 0.267 68 T C 1.584 176.252 174.700 -0.054 0.000 1.046 68 T CA 1.350 63.424 62.100 -0.043 0.000 1.139 68 T CB -0.136 68.710 68.868 -0.037 0.000 0.871 68 T HN 0.347 nan 8.240 nan 0.000 0.454 69 R N 0.089 120.552 120.500 -0.061 0.000 2.531 69 R HA 0.492 4.832 4.340 -0.000 0.000 0.316 69 R C 0.382 176.619 176.300 -0.105 0.000 0.955 69 R CA -0.056 55.999 56.100 -0.074 0.000 1.120 69 R CB 0.032 30.298 30.300 -0.057 0.000 1.361 69 R HN 0.338 nan 8.270 nan 0.000 0.534 70 A N 1.442 124.189 122.820 -0.120 0.000 2.351 70 A HA 0.445 4.765 4.320 -0.000 0.000 0.257 70 A C -0.185 177.265 177.584 -0.223 0.000 1.087 70 A CA 0.086 52.029 52.037 -0.157 0.000 0.798 70 A CB 0.645 19.553 19.000 -0.154 0.000 1.033 70 A HN 0.162 nan 8.150 nan 0.000 0.488 71 E N 0.771 120.825 120.200 -0.243 0.000 2.429 71 E HA 0.436 4.786 4.350 -0.000 0.000 0.276 71 E C -2.855 173.554 176.600 -0.319 0.000 0.953 71 E CA -1.915 54.312 56.400 -0.288 0.000 0.787 71 E CB 1.935 31.523 29.700 -0.186 0.000 1.307 71 E HN 0.403 nan 8.360 nan 0.000 0.458 72 P HA 0.060 nan 4.420 nan 0.000 0.274 72 P C 0.361 177.615 177.300 -0.078 0.000 1.256 72 P CA -0.483 62.487 63.100 -0.216 0.000 0.795 72 P CB 0.598 32.218 31.700 -0.133 0.000 1.038 73 L N -0.103 121.120 121.223 0.001 0.000 2.353 73 L HA -0.019 4.321 4.340 -0.000 0.000 0.220 73 L C 0.469 177.341 176.870 0.003 0.000 1.133 73 L CA 1.868 56.715 54.840 0.011 0.000 0.798 73 L CB -0.888 41.196 42.059 0.042 0.000 0.922 73 L HN 0.441 nan 8.230 nan 0.000 0.445 74 E N -2.271 117.930 120.200 0.003 0.000 2.354 74 E HA 0.503 4.853 4.350 -0.000 0.000 0.283 74 E C -0.400 176.200 176.600 -0.000 0.000 0.938 74 E CA -0.093 56.309 56.400 0.002 0.000 0.777 74 E CB 1.606 31.316 29.700 0.016 0.000 1.222 74 E HN 0.031 nan 8.360 nan 0.000 0.423 75 G N 2.271 111.066 108.800 -0.009 0.000 2.663 75 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.686 75 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.686 75 G C -0.062 174.817 174.900 -0.034 0.000 1.288 75 G CA -0.266 44.831 45.100 -0.007 0.000 0.836 75 G HN 0.621 nan 8.290 nan 0.000 0.584 76 D N 0.411 120.796 120.400 -0.024 0.000 2.162 76 D HA 0.218 4.858 4.640 -0.000 0.000 0.205 76 D C 2.055 178.315 176.300 -0.067 0.000 0.964 76 D CA 1.453 55.428 54.000 -0.042 0.000 0.847 76 D CB -0.272 40.515 40.800 -0.021 0.000 0.988 76 D HN 1.440 nan 8.370 nan 0.000 0.480 77 A N 1.877 124.680 122.820 -0.028 0.000 2.359 77 A HA -0.202 4.118 4.320 -0.000 0.000 0.302 77 A C -0.231 177.251 177.584 -0.169 0.000 0.866 77 A CA 0.559 52.585 52.037 -0.018 0.000 1.251 77 A CB -0.189 18.873 19.000 0.103 0.000 0.694 77 A HN 0.071 nan 8.150 nan 0.000 0.325 78 D N 1.007 121.351 120.400 -0.093 0.000 2.414 78 D HA 0.371 5.011 4.640 -0.000 0.000 0.242 78 D C 0.110 176.250 176.300 -0.266 0.000 1.129 78 D CA 0.132 54.048 54.000 -0.140 0.000 0.885 78 D CB 0.966 41.746 40.800 -0.033 0.000 1.198 78 D HN 0.264 nan 8.370 nan 0.000 0.437 79 V N 3.747 123.463 119.914 -0.331 0.000 2.247 79 V HA 0.192 4.312 4.120 -0.000 0.000 0.262 79 V C -0.144 175.928 176.094 -0.036 0.000 1.096 79 V CA -0.563 61.520 62.300 -0.361 0.000 0.895 79 V CB 0.173 31.691 31.823 -0.509 0.000 1.141 79 V HN 0.498 nan 8.190 nan 0.000 0.478 80 D N 1.234 121.713 120.400 0.131 0.000 2.506 80 D HA 0.301 4.941 4.640 -0.000 0.000 0.254 80 D C 0.737 177.157 176.300 0.199 0.000 1.089 80 D CA -0.864 53.215 54.000 0.131 0.000 1.050 80 D CB 0.784 41.652 40.800 0.112 0.000 1.221 80 D HN 0.056 nan 8.370 nan 0.000 0.589 81 D N -0.377 120.106 120.400 0.140 0.000 2.116 81 D HA -0.220 4.420 4.640 -0.000 0.000 0.193 81 D C 1.492 177.881 176.300 0.149 0.000 0.998 81 D CA 1.434 55.515 54.000 0.135 0.000 0.836 81 D CB 0.018 40.872 40.800 0.089 0.000 0.951 81 D HN 0.737 nan 8.370 nan 0.000 0.449 82 E N -0.338 119.944 120.200 0.137 0.000 2.085 82 E HA -0.197 4.153 4.350 -0.000 0.000 0.194 82 E C 2.146 178.830 176.600 0.140 0.000 0.994 82 E CA 0.980 57.444 56.400 0.107 0.000 0.801 82 E CB -0.250 29.505 29.700 0.092 0.000 0.743 82 E HN 0.357 nan 8.360 nan 0.000 0.453 83 W N 0.709 122.061 121.300 0.086 0.000 2.354 83 W HA -0.229 4.431 4.660 -0.000 0.000 0.315 83 W C 2.102 178.729 176.519 0.180 0.000 1.206 83 W CA 1.962 59.407 57.345 0.167 0.000 1.290 83 W CB -0.399 29.143 29.460 0.137 0.000 1.152 83 W HN -0.061 nan 8.180 nan 0.000 0.489 84 V N 1.462 121.709 119.914 0.556 0.000 2.252 84 V HA -0.375 3.745 4.120 -0.000 0.000 0.249 84 V C 2.475 178.663 176.094 0.156 0.000 1.056 84 V CA 2.481 65.043 62.300 0.437 0.000 1.022 84 V CB -2.023 30.004 31.823 0.341 0.000 0.641 84 V HN 0.369 nan 8.190 nan 0.000 0.445 85 A N -0.127 122.752 122.820 0.099 0.000 1.865 85 A HA -0.268 4.052 4.320 -0.000 0.000 0.217 85 A C 2.115 179.638 177.584 -0.103 0.000 1.191 85 A CA 2.052 54.097 52.037 0.015 0.000 0.623 85 A CB -0.591 18.418 19.000 0.016 0.000 0.826 85 A HN 0.667 nan 8.150 nan 0.000 0.444 86 E N -1.592 118.488 120.200 -0.200 0.000 2.478 86 E HA -0.091 4.259 4.350 -0.000 0.000 0.198 86 E C 0.843 177.029 176.600 -0.690 0.000 1.046 86 E CA 0.651 56.811 56.400 -0.400 0.000 0.870 86 E CB -0.040 29.395 29.700 -0.442 0.000 0.818 86 E HN 0.731 nan 8.360 nan 0.000 0.527 87 H N -1.401 117.391 119.070 -0.463 0.000 3.440 87 H HA 0.230 4.786 4.556 -0.000 0.000 0.259 87 H C 0.495 175.650 175.328 -0.288 0.000 1.120 87 H CA 0.349 56.047 56.048 -0.583 0.000 1.191 87 H CB 1.209 30.092 29.762 -1.466 0.000 1.537 87 H HN -0.044 nan 8.280 nan 0.000 0.547 88 T N -0.076 114.464 114.554 -0.024 0.000 2.768 88 T HA 0.141 4.491 4.350 -0.000 0.000 0.268 88 T C 0.645 175.359 174.700 0.023 0.000 0.969 88 T CA -0.560 61.604 62.100 0.107 0.000 1.008 88 T CB 1.587 70.640 68.868 0.308 0.000 1.371 88 T HN -0.017 nan 8.240 nan 0.000 0.587 89 D N -0.663 119.722 120.400 -0.025 0.000 2.271 89 D HA 0.098 4.738 4.640 -0.000 0.000 0.206 89 D C 0.205 176.221 176.300 -0.472 0.000 0.967 89 D CA 0.894 54.707 54.000 -0.313 0.000 0.867 89 D CB -0.010 40.488 40.800 -0.503 0.000 0.960 89 D HN 0.398 nan 8.370 nan 0.000 0.509 90 Y N 1.371 121.700 120.300 0.049 0.000 2.289 90 Y HA 0.154 4.704 4.550 -0.000 0.000 0.332 90 Y C 1.580 177.504 175.900 0.040 0.000 1.324 90 Y CA -0.416 57.717 58.100 0.054 0.000 1.478 90 Y CB 0.613 39.122 38.460 0.081 0.000 1.378 90 Y HN -0.244 nan 8.280 nan 0.000 0.558 91 D N -0.647 119.852 120.400 0.164 0.000 2.388 91 D HA 0.032 4.672 4.640 -0.000 0.000 0.208 91 D C -0.343 176.023 176.300 0.111 0.000 1.035 91 D CA 0.729 54.784 54.000 0.093 0.000 0.875 91 D CB 0.265 41.097 40.800 0.053 0.000 0.984 91 D HN 0.655 nan 8.370 nan 0.000 0.508 92 D N -0.811 119.679 120.400 0.150 0.000 2.665 92 D HA 0.113 4.753 4.640 -0.000 0.000 0.287 92 D C 1.082 177.464 176.300 0.136 0.000 1.266 92 D CA -0.697 53.379 54.000 0.128 0.000 0.830 92 D CB 0.862 41.715 40.800 0.088 0.000 1.356 92 D HN -0.213 nan 8.370 nan 0.000 0.437 93 I N 0.368 121.003 120.570 0.109 0.000 2.113 93 I HA -0.334 3.836 4.170 -0.000 0.000 0.242 93 I C 2.285 178.436 176.117 0.057 0.000 1.064 93 I CA 1.749 63.097 61.300 0.081 0.000 1.320 93 I CB -0.418 37.618 38.000 0.059 0.000 1.028 93 I HN 0.345 nan 8.210 nan 0.000 0.406 94 S N 0.775 116.512 115.700 0.062 0.000 2.372 94 S HA -0.216 4.254 4.470 -0.000 0.000 0.227 94 S C 2.111 176.764 174.600 0.089 0.000 1.044 94 S CA 1.593 59.832 58.200 0.064 0.000 1.050 94 S CB -0.980 62.252 63.200 0.054 0.000 0.901 94 S HN 0.694 nan 8.310 nan 0.000 0.447 95 G N 1.625 110.495 108.800 0.115 0.000 2.446 95 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.217 95 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.217 95 G C 1.385 176.262 174.900 -0.038 0.000 1.168 95 G CA 1.112 46.326 45.100 0.190 0.000 0.771 95 G HN 0.412 nan 8.290 nan 0.000 0.551 96 L N 1.525 122.629 121.223 -0.199 0.000 1.976 96 L HA 0.097 4.437 4.340 -0.000 0.000 0.209 96 L C 3.149 179.843 176.870 -0.292 0.000 1.071 96 L CA 2.394 56.925 54.840 -0.516 0.000 0.746 96 L CB -1.058 40.888 42.059 -0.188 0.000 0.890 96 L HN 0.265 nan 8.230 nan 0.000 0.432 97 A N -0.754 122.004 122.820 -0.103 0.000 1.915 97 A HA -0.355 3.965 4.320 -0.000 0.000 0.220 97 A C 2.335 179.891 177.584 -0.046 0.000 1.198 97 A CA 2.436 54.442 52.037 -0.052 0.000 0.647 97 A CB -1.471 17.534 19.000 0.009 0.000 0.825 97 A HN 0.611 nan 8.150 nan 0.000 0.456 98 F N 0.787 120.674 119.950 -0.104 0.000 2.102 98 F HA -0.060 4.467 4.527 -0.000 0.000 0.298 98 F C 2.537 178.286 175.800 -0.085 0.000 1.105 98 F CA 1.378 59.337 58.000 -0.067 0.000 1.239 98 F CB -0.534 38.453 39.000 -0.023 0.000 0.991 98 F HN 0.249 nan 8.300 nan 0.000 0.474 99 A N 0.533 123.234 122.820 -0.199 0.000 1.933 99 A HA -0.109 4.211 4.320 -0.000 0.000 0.218 99 A C 2.304 179.728 177.584 -0.268 0.000 1.175 99 A CA 1.711 53.602 52.037 -0.242 0.000 0.628 99 A CB -1.101 17.722 19.000 -0.294 0.000 0.814 99 A HN 0.513 nan 8.150 nan 0.000 0.444 100 L N -0.848 120.221 121.223 -0.256 0.000 1.988 100 L HA -0.165 4.175 4.340 -0.000 0.000 0.207 100 L C 2.581 179.327 176.870 -0.207 0.000 1.071 100 L CA 1.234 55.960 54.840 -0.191 0.000 0.744 100 L CB -0.634 41.335 42.059 -0.151 0.000 0.893 100 L HN 0.352 nan 8.230 nan 0.000 0.433 101 L N -0.164 120.920 121.223 -0.233 0.000 2.081 101 L HA -0.217 4.123 4.340 -0.000 0.000 0.212 101 L C 2.551 179.247 176.870 -0.289 0.000 1.080 101 L CA 1.628 56.331 54.840 -0.229 0.000 0.754 101 L CB -0.512 41.424 42.059 -0.205 0.000 0.893 101 L HN 0.401 nan 8.230 nan 0.000 0.433 102 S N -1.333 114.107 115.700 -0.434 0.000 2.603 102 S HA -0.019 4.451 4.470 -0.000 0.000 0.220 102 S C 0.499 174.967 174.600 -0.221 0.000 0.967 102 S CA -0.118 57.848 58.200 -0.390 0.000 0.920 102 S CB -0.284 62.542 63.200 -0.623 0.000 0.773 102 S HN 0.507 nan 8.310 nan 0.000 0.529 103 E N 0.121 120.204 120.200 -0.194 0.000 2.297 103 E HA -0.242 4.108 4.350 -0.000 0.000 0.228 103 E C 0.308 176.861 176.600 -0.079 0.000 1.213 103 E CA 0.675 56.998 56.400 -0.129 0.000 0.712 103 E CB -1.441 28.187 29.700 -0.119 0.000 1.202 103 E HN 0.553 nan 8.360 nan 0.000 0.376 104 E N -0.141 120.019 120.200 -0.067 0.000 2.415 104 E HA 0.112 4.462 4.350 -0.000 0.000 0.197 104 E C 0.449 177.073 176.600 0.040 0.000 1.007 104 E CA 1.132 57.534 56.400 0.004 0.000 0.890 104 E CB 0.855 30.583 29.700 0.048 0.000 0.891 104 E HN 0.270 nan 8.360 nan 0.000 0.496 105 T N -1.891 112.672 114.554 0.015 0.000 2.671 105 T HA 0.542 4.892 4.350 -0.000 0.000 0.300 105 T C -1.456 173.241 174.700 -0.004 0.000 1.238 105 T CA -0.113 62.012 62.100 0.041 0.000 1.020 105 T CB 0.969 69.907 68.868 0.117 0.000 1.503 105 T HN 0.078 nan 8.240 nan 0.000 0.497 106 T N -0.062 114.502 114.554 0.017 0.000 2.883 106 T HA 0.541 4.891 4.350 -0.000 0.000 0.296 106 T C 1.351 176.063 174.700 0.020 0.000 1.117 106 T CA -0.865 61.232 62.100 -0.004 0.000 1.006 106 T CB 0.972 69.841 68.868 0.001 0.000 1.191 106 T HN 0.448 nan 8.240 nan 0.000 0.508 107 L N 0.185 121.411 121.223 0.005 0.000 2.129 107 L HA -0.121 4.219 4.340 -0.000 0.000 0.212 107 L C 3.136 180.035 176.870 0.049 0.000 1.087 107 L CA 1.343 56.195 54.840 0.020 0.000 0.757 107 L CB -0.519 41.538 42.059 -0.005 0.000 0.896 107 L HN 0.673 nan 8.230 nan 0.000 0.434 108 R N 0.040 120.567 120.500 0.046 0.000 2.061 108 R HA -0.148 4.192 4.340 -0.000 0.000 0.230 108 R C 2.156 178.502 176.300 0.076 0.000 1.140 108 R CA 1.468 57.602 56.100 0.058 0.000 0.940 108 R CB -0.398 29.933 30.300 0.052 0.000 0.839 108 R HN 0.424 nan 8.270 nan 0.000 0.429 109 E N 0.536 120.780 120.200 0.074 0.000 2.208 109 E HA -0.220 4.130 4.350 -0.000 0.000 0.202 109 E C 1.351 178.019 176.600 0.113 0.000 1.014 109 E CA 1.045 57.496 56.400 0.085 0.000 0.819 109 E CB 0.043 29.794 29.700 0.085 0.000 0.735 109 E HN 0.301 nan 8.360 nan 0.000 0.469 110 Q N -0.772 119.111 119.800 0.137 0.000 2.222 110 Q HA 0.134 4.474 4.340 -0.000 0.000 0.206 110 Q C 0.853 176.990 176.000 0.229 0.000 0.877 110 Q CA 0.531 56.449 55.803 0.192 0.000 0.958 110 Q CB 0.945 29.823 28.738 0.233 0.000 1.075 110 Q HN 0.384 nan 8.270 nan 0.000 0.483 111 G N 0.969 109.873 108.800 0.174 0.000 2.176 111 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.252 111 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.252 111 G C -0.129 174.892 174.900 0.201 0.000 1.024 111 G CA 0.152 45.366 45.100 0.191 0.000 0.755 111 G HN 0.314 nan 8.290 nan 0.000 0.507 112 L N 0.160 121.457 121.223 0.123 0.000 2.334 112 L HA 0.658 4.998 4.340 -0.000 0.000 0.273 112 L C 1.012 177.882 176.870 -0.001 0.000 1.013 112 L CA -0.853 53.999 54.840 0.020 0.000 0.816 112 L CB 1.931 43.985 42.059 -0.008 0.000 1.278 112 L HN 0.199 nan 8.230 nan 0.000 0.431 113 S N 1.769 117.444 115.700 -0.041 0.000 2.549 113 S HA 0.158 4.628 4.470 -0.000 0.000 0.283 113 S C -1.674 172.916 174.600 -0.017 0.000 1.320 113 S CA -0.955 57.231 58.200 -0.024 0.000 1.058 113 S CB 0.802 63.974 63.200 -0.047 0.000 0.882 113 S HN 0.387 nan 8.310 nan 0.000 0.498 114 P HA 0.075 nan 4.420 nan 0.000 0.231 114 P C -0.290 177.016 177.300 0.011 0.000 1.158 114 P CA 0.707 63.817 63.100 0.017 0.000 0.763 114 P CB -0.005 31.722 31.700 0.045 0.000 0.805 115 T N 0.334 114.887 114.554 -0.002 0.000 2.841 115 T HA 0.482 4.832 4.350 -0.000 0.000 0.283 115 T C -0.313 174.329 174.700 -0.097 0.000 1.000 115 T CA -0.558 61.528 62.100 -0.023 0.000 0.977 115 T CB 1.286 70.166 68.868 0.019 0.000 0.979 115 T HN -0.180 nan 8.240 nan 0.000 0.446 116 L N 3.481 124.646 121.223 -0.096 0.000 2.262 116 L HA 0.460 4.800 4.340 -0.000 0.000 0.288 116 L C 0.629 177.392 176.870 -0.178 0.000 1.035 116 L CA -0.693 54.079 54.840 -0.114 0.000 0.820 116 L CB 0.689 42.709 42.059 -0.064 0.000 1.204 116 L HN 0.416 nan 8.230 nan 0.000 0.424 117 R N 4.733 125.069 120.500 -0.273 0.000 2.429 117 R HA 0.339 4.679 4.340 -0.000 0.000 0.302 117 R C -0.343 175.901 176.300 -0.093 0.000 1.268 117 R CA -0.277 55.598 56.100 -0.374 0.000 1.090 117 R CB 0.037 30.078 30.300 -0.433 0.000 1.102 117 R HN 0.542 nan 8.270 nan 0.000 0.522 118 L N 1.102 122.326 121.223 0.000 0.000 2.476 118 L HA 0.225 4.565 4.340 -0.000 0.000 0.255 118 L C 0.766 177.708 176.870 0.121 0.000 1.218 118 L CA -0.465 54.414 54.840 0.064 0.000 0.819 118 L CB 0.112 42.215 42.059 0.074 0.000 1.119 118 L HN 0.509 nan 8.230 nan 0.000 0.485 119 H N -0.016 119.067 119.070 0.022 0.000 2.525 119 H HA 0.351 4.907 4.556 -0.000 0.000 0.340 119 H C -2.438 172.909 175.328 0.031 0.000 1.168 119 H CA -1.808 54.253 56.048 0.022 0.000 1.247 119 H CB 1.814 31.580 29.762 0.006 0.000 1.568 119 H HN 0.260 nan 8.280 nan 0.000 0.536 120 P HA 0.023 nan 4.420 nan 0.000 0.267 120 P C -2.594 174.806 177.300 0.167 0.000 1.200 120 P CA -0.907 62.191 63.100 -0.004 0.000 0.772 120 P CB 0.136 31.752 31.700 -0.141 0.000 0.855 121 P HA -0.006 nan 4.420 nan 0.000 0.265 121 P C -0.342 177.005 177.300 0.078 0.000 1.222 121 P CA 0.325 63.485 63.100 0.101 0.000 0.767 121 P CB 0.407 32.166 31.700 0.099 0.000 0.801 122 R N 2.656 123.207 120.500 0.086 0.000 2.522 122 R HA 0.268 4.608 4.340 -0.000 0.000 0.284 122 R C 1.420 177.740 176.300 0.033 0.000 1.032 122 R CA 0.415 56.549 56.100 0.056 0.000 1.049 122 R CB -0.642 29.674 30.300 0.027 0.000 0.956 122 R HN 0.798 nan 8.270 nan 0.000 0.422 123 G N 1.066 109.878 108.800 0.020 0.000 2.179 123 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.260 123 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.260 123 G C 0.590 175.492 174.900 0.004 0.000 0.977 123 G CA 0.261 45.368 45.100 0.013 0.000 0.641 123 G HN 1.278 nan 8.290 nan 0.000 0.533 124 G N -0.550 108.242 108.800 -0.014 0.000 2.819 124 G HA2 0.218 4.178 3.960 -0.000 0.000 0.682 124 G HA3 0.218 4.178 3.960 -0.000 0.000 0.682 124 G C 0.001 174.902 174.900 0.001 0.000 1.481 124 G CA 0.517 45.574 45.100 -0.072 0.000 0.904 124 G HN 2.092 nan 8.290 nan 0.000 0.563 125 H N -1.022 118.072 119.070 0.039 0.000 2.645 125 H HA 0.601 5.157 4.556 -0.000 0.000 0.308 125 H C 0.093 175.445 175.328 0.041 0.000 1.495 125 H CA -0.137 55.938 56.048 0.045 0.000 1.518 125 H CB 1.282 31.076 29.762 0.053 0.000 1.752 125 H HN 0.346 nan 8.280 nan 0.000 0.797 126 D N -0.525 120.046 120.400 0.285 0.000 2.340 126 D HA 0.191 4.831 4.640 -0.000 0.000 0.220 126 D C 0.658 177.062 176.300 0.173 0.000 1.039 126 D CA 1.092 55.190 54.000 0.164 0.000 0.866 126 D CB 0.165 41.006 40.800 0.069 0.000 0.913 126 D HN 0.814 nan 8.370 nan 0.000 0.523 127 G N 0.241 109.224 108.800 0.305 0.000 2.674 127 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.686 127 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.686 127 G C 0.234 175.111 174.900 -0.039 0.000 1.195 127 G CA -0.363 44.849 45.100 0.185 0.000 0.776 127 G HN 0.248 nan 8.290 nan 0.000 0.654 128 V N -2.035 117.871 119.914 -0.012 0.000 3.177 128 V HA 0.512 4.632 4.120 -0.000 0.000 0.342 128 V C 1.226 177.246 176.094 -0.123 0.000 1.379 128 V CA 0.884 63.126 62.300 -0.097 0.000 1.191 128 V CB 0.064 31.860 31.823 -0.046 0.000 1.167 128 V HN 0.650 nan 8.190 nan 0.000 0.471 129 K N -0.323 119.984 120.400 -0.154 0.000 2.373 129 K HA 0.363 4.683 4.320 -0.000 0.000 0.200 129 K C -0.188 176.047 176.600 -0.608 0.000 1.054 129 K CA -0.070 56.008 56.287 -0.347 0.000 1.065 129 K CB 0.416 32.696 32.500 -0.366 0.000 0.886 129 K HN 0.573 nan 8.250 nan 0.000 0.546 130 H N -0.135 118.897 119.070 -0.062 0.000 2.961 130 H HA 0.281 4.837 4.556 -0.000 0.000 0.371 130 H C -2.684 172.598 175.328 -0.077 0.000 1.190 130 H CA -2.018 53.992 56.048 -0.063 0.000 1.138 130 H CB 2.120 31.852 29.762 -0.049 0.000 1.816 130 H HN -0.128 nan 8.280 nan 0.000 0.551 131 P HA 0.077 nan 4.420 nan 0.000 0.282 131 P C 0.917 178.177 177.300 -0.066 0.000 1.287 131 P CA -0.426 62.661 63.100 -0.021 0.000 0.792 131 P CB 1.630 33.317 31.700 -0.022 0.000 1.163 132 V N 0.875 120.694 119.914 -0.158 0.000 2.255 132 V HA -0.236 3.884 4.120 -0.000 0.000 0.247 132 V C 2.404 178.403 176.094 -0.158 0.000 1.051 132 V CA 2.101 64.254 62.300 -0.246 0.000 1.018 132 V CB -1.332 30.232 31.823 -0.431 0.000 0.641 132 V HN 0.593 nan 8.190 nan 0.000 0.445 133 K N -0.294 120.031 120.400 -0.124 0.000 2.520 133 K HA -0.167 4.153 4.320 -0.000 0.000 0.197 133 K C 1.430 177.984 176.600 -0.078 0.000 1.043 133 K CA 1.134 57.367 56.287 -0.090 0.000 0.944 133 K CB -0.107 32.352 32.500 -0.068 0.000 0.770 133 K HN 0.589 nan 8.250 nan 0.000 0.480 134 E N -1.112 119.042 120.200 -0.077 0.000 2.583 134 E HA 0.082 4.432 4.350 -0.000 0.000 0.213 134 E C 0.553 177.082 176.600 -0.119 0.000 0.989 134 E CA 0.131 56.473 56.400 -0.097 0.000 0.991 134 E CB 1.182 30.832 29.700 -0.084 0.000 1.040 134 E HN 0.399 nan 8.360 nan 0.000 0.481 135 G N 0.980 109.727 108.800 -0.089 0.000 2.194 135 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.236 135 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.236 135 G C 0.624 175.506 174.900 -0.030 0.000 0.987 135 G CA -0.218 44.839 45.100 -0.071 0.000 0.635 135 G HN 0.458 nan 8.290 nan 0.000 0.520 136 G N -0.930 107.869 108.800 -0.003 0.000 2.508 136 G HA2 0.477 4.437 3.960 -0.000 0.000 0.278 136 G HA3 0.477 4.437 3.960 -0.000 0.000 0.278 136 G C 0.528 175.407 174.900 -0.034 0.000 1.389 136 G CA 0.812 45.933 45.100 0.035 0.000 1.050 136 G HN 0.493 nan 8.290 nan 0.000 0.522 137 Q N -1.730 118.043 119.800 -0.045 0.000 2.164 137 Q HA 0.321 4.661 4.340 -0.000 0.000 0.226 137 Q C 0.380 176.435 176.000 0.092 0.000 0.813 137 Q CA -0.096 55.703 55.803 -0.008 0.000 0.978 137 Q CB 0.105 28.759 28.738 -0.140 0.000 1.149 137 Q HN 0.420 nan 8.270 nan 0.000 0.489 138 L N 0.006 121.235 121.223 0.010 0.000 2.399 138 L HA 0.690 5.030 4.340 -0.000 0.000 0.266 138 L C 0.879 177.787 176.870 0.064 0.000 1.114 138 L CA 0.046 54.907 54.840 0.035 0.000 0.804 138 L CB 0.897 42.929 42.059 -0.045 0.000 1.146 138 L HN 0.310 nan 8.230 nan 0.000 0.451 139 G N 1.550 110.424 108.800 0.123 0.000 2.660 139 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.215 139 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.215 139 G C -0.633 174.109 174.900 -0.264 0.000 1.345 139 G CA -0.518 44.643 45.100 0.101 0.000 0.877 139 G HN 0.732 nan 8.290 nan 0.000 0.549 140 K N 0.442 120.424 120.400 -0.697 0.000 2.401 140 K HA 0.385 4.705 4.320 -0.000 0.000 0.278 140 K C 0.355 176.700 176.600 -0.425 0.000 1.018 140 K CA 0.031 55.576 56.287 -1.236 0.000 0.981 140 K CB 0.036 32.065 32.500 -0.785 0.000 0.933 140 K HN 0.612 nan 8.250 nan 0.000 0.477 141 H N 1.192 119.912 119.070 -0.584 0.000 2.812 141 H HA 0.157 4.713 4.556 -0.000 0.000 0.355 141 H C -0.721 174.484 175.328 -0.207 0.000 1.207 141 H CA -1.173 54.695 56.048 -0.299 0.000 1.217 141 H CB 1.589 31.218 29.762 -0.221 0.000 1.874 141 H HN 0.627 nan 8.280 nan 0.000 0.581 142 D N -0.040 120.360 120.400 0.001 0.000 2.344 142 D HA 0.029 4.669 4.640 -0.000 0.000 0.244 142 D C 0.846 177.158 176.300 0.019 0.000 1.134 142 D CA 0.102 54.097 54.000 -0.008 0.000 0.930 142 D CB 1.467 42.258 40.800 -0.015 0.000 1.175 142 D HN 0.454 nan 8.370 nan 0.000 0.437 143 T N 0.569 115.135 114.554 0.019 0.000 2.833 143 T HA -0.169 4.181 4.350 -0.000 0.000 0.269 143 T C 1.560 176.275 174.700 0.025 0.000 1.054 143 T CA 1.180 63.297 62.100 0.027 0.000 1.135 143 T CB 0.030 68.917 68.868 0.031 0.000 0.869 143 T HN 0.500 nan 8.240 nan 0.000 0.466 144 E N 0.343 120.556 120.200 0.021 0.000 2.216 144 E HA -0.014 4.336 4.350 -0.000 0.000 0.192 144 E C 2.339 178.958 176.600 0.031 0.000 0.988 144 E CA 0.821 57.233 56.400 0.020 0.000 0.834 144 E CB -0.291 29.416 29.700 0.012 0.000 0.772 144 E HN 0.489 nan 8.360 nan 0.000 0.479 145 G N 1.402 110.229 108.800 0.044 0.000 2.394 145 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.215 145 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.215 145 G C 1.553 176.535 174.900 0.136 0.000 1.165 145 G CA 0.238 45.397 45.100 0.098 0.000 0.784 145 G HN 0.207 nan 8.290 nan 0.000 0.535 146 I N 1.631 122.242 120.570 0.068 0.000 2.315 146 I HA -0.063 4.107 4.170 -0.000 0.000 0.248 146 I C 1.979 178.089 176.117 -0.010 0.000 1.117 146 I CA 1.154 62.433 61.300 -0.035 0.000 1.404 146 I CB -0.580 37.388 38.000 -0.053 0.000 1.071 146 I HN 0.083 nan 8.210 nan 0.000 0.419 147 D N 0.716 121.124 120.400 0.013 0.000 2.178 147 D HA -0.161 4.479 4.640 -0.000 0.000 0.201 147 D C 1.811 178.122 176.300 0.018 0.000 0.980 147 D CA 0.961 54.969 54.000 0.014 0.000 0.842 147 D CB -0.136 40.674 40.800 0.017 0.000 0.948 147 D HN 0.325 nan 8.370 nan 0.000 0.472 148 D N -0.072 120.346 120.400 0.030 0.000 2.097 148 D HA -0.105 4.535 4.640 -0.000 0.000 0.197 148 D C 2.137 178.460 176.300 0.039 0.000 0.984 148 D CA 0.368 54.389 54.000 0.036 0.000 0.826 148 D CB -0.167 40.661 40.800 0.047 0.000 0.973 148 D HN 0.136 nan 8.370 nan 0.000 0.460 149 L N 1.082 122.329 121.223 0.040 0.000 2.005 149 L HA -0.100 4.240 4.340 -0.000 0.000 0.207 149 L C 2.348 179.235 176.870 0.027 0.000 1.072 149 L CA 1.391 56.253 54.840 0.038 0.000 0.744 149 L CB -0.772 41.283 42.059 -0.007 0.000 0.895 149 L HN -0.023 nan 8.230 nan 0.000 0.433 150 L N -0.795 120.432 121.223 0.007 0.000 2.079 150 L HA -0.232 4.108 4.340 -0.000 0.000 0.210 150 L C 2.426 179.305 176.870 0.014 0.000 1.081 150 L CA 1.493 56.338 54.840 0.009 0.000 0.752 150 L CB -0.593 41.466 42.059 -0.001 0.000 0.896 150 L HN 0.369 nan 8.230 nan 0.000 0.433 151 E N -0.154 120.053 120.200 0.013 0.000 2.216 151 E HA -0.102 4.248 4.350 -0.000 0.000 0.192 151 E C 2.228 178.834 176.600 0.009 0.000 0.988 151 E CA 0.813 57.218 56.400 0.008 0.000 0.834 151 E CB -0.022 29.683 29.700 0.007 0.000 0.772 151 E HN 0.470 nan 8.360 nan 0.000 0.479 152 A N 0.303 123.138 122.820 0.024 0.000 2.067 152 A HA -0.026 4.294 4.320 -0.000 0.000 0.217 152 A C 1.813 179.425 177.584 0.046 0.000 1.156 152 A CA 0.764 52.820 52.037 0.032 0.000 0.683 152 A CB -0.046 18.984 19.000 0.049 0.000 0.808 152 A HN 0.142 nan 8.150 nan 0.000 0.455 153 M N -0.041 119.592 119.600 0.055 0.000 2.404 153 M HA 0.136 4.616 4.480 -0.000 0.000 0.271 153 M C 1.046 177.377 176.300 0.052 0.000 1.128 153 M CA -0.272 55.081 55.300 0.089 0.000 0.982 153 M CB 0.092 32.749 32.600 0.096 0.000 1.445 153 M HN 0.396 nan 8.290 nan 0.000 0.495 154 R N 0.000 120.503 120.500 0.004 0.000 2.786 154 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 154 R CA 0.000 56.089 56.100 -0.019 0.000 0.921 154 R CB 0.000 30.284 30.300 -0.027 0.000 0.687 154 R HN 0.000 nan 8.270 nan 0.000 0.535