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 1yjn_1_W 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 0.000 176.182 176.300 -0.196 0.000 1.140 1 M CA 0.000 55.162 55.300 -0.231 0.000 0.988 1 M CB 0.000 32.508 32.600 -0.154 0.000 1.302 2 H N 1.507 120.539 119.070 -0.062 0.000 2.670 2 H HA 0.882 5.438 4.556 -0.000 0.000 0.361 2 H C -0.205 175.105 175.328 -0.031 0.000 1.169 2 H CA -0.764 55.278 56.048 -0.010 0.000 1.198 2 H CB 2.051 31.822 29.762 0.014 0.000 1.700 2 H HN 0.747 nan 8.280 nan 0.000 0.542 3 A N 3.058 125.976 122.820 0.163 0.000 2.271 3 A HA 0.414 4.734 4.320 -0.000 0.000 0.317 3 A C -0.857 176.772 177.584 0.075 0.000 1.245 3 A CA -0.560 51.516 52.037 0.065 0.000 0.857 3 A CB 0.272 19.292 19.000 0.034 0.000 1.175 3 A HN 0.528 nan 8.150 nan 0.000 0.512 4 L N 3.214 124.462 121.223 0.043 0.000 2.295 4 L HA 0.584 4.924 4.340 -0.000 0.000 0.285 4 L C -1.006 175.893 176.870 0.048 0.000 1.035 4 L CA -0.697 54.178 54.840 0.059 0.000 0.806 4 L CB 1.864 43.935 42.059 0.019 0.000 1.214 4 L HN 0.444 nan 8.230 nan 0.000 0.426 5 V N 3.689 123.637 119.914 0.056 0.000 2.447 5 V HA 0.183 4.303 4.120 -0.000 0.000 0.292 5 V C -0.101 176.040 176.094 0.078 0.000 1.021 5 V CA -0.636 61.699 62.300 0.059 0.000 0.850 5 V CB 1.725 33.567 31.823 0.031 0.000 1.005 5 V HN 0.776 nan 8.190 nan 0.000 0.426 6 Q N 4.170 124.025 119.800 0.092 0.000 2.289 6 Q HA 0.323 4.663 4.340 -0.000 0.000 0.273 6 Q C -0.076 175.986 176.000 0.104 0.000 1.029 6 Q CA 0.265 56.127 55.803 0.098 0.000 0.896 6 Q CB 0.823 29.605 28.738 0.074 0.000 1.182 6 Q HN 0.800 nan 8.270 nan 0.000 0.385 7 L N 3.209 124.498 121.223 0.109 0.000 2.817 7 L HA 0.360 4.700 4.340 -0.000 0.000 0.248 7 L C 0.237 177.178 176.870 0.118 0.000 1.133 7 L CA -0.034 54.869 54.840 0.106 0.000 0.935 7 L CB 0.419 42.499 42.059 0.035 0.000 1.266 7 L HN 0.579 nan 8.230 nan 0.000 0.535 8 R N -0.178 120.411 120.500 0.148 0.000 2.686 8 R HA 0.513 4.853 4.340 -0.000 0.000 0.286 8 R C 0.151 176.531 176.300 0.134 0.000 0.969 8 R CA -0.556 55.648 56.100 0.173 0.000 0.898 8 R CB 1.939 32.415 30.300 0.294 0.000 1.183 8 R HN -0.026 nan 8.270 nan 0.000 0.456 9 G N 0.524 109.380 108.800 0.094 0.000 2.712 9 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.258 9 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.258 9 G C 0.621 175.512 174.900 -0.015 0.000 1.241 9 G CA -0.183 44.940 45.100 0.038 0.000 0.923 9 G HN 0.850 nan 8.290 nan 0.000 0.548 10 E N -1.589 118.585 120.200 -0.043 0.000 2.250 10 E HA 0.023 4.373 4.350 -0.000 0.000 0.192 10 E C 0.671 177.218 176.600 -0.088 0.000 0.986 10 E CA -0.182 56.163 56.400 -0.093 0.000 0.849 10 E CB -0.076 29.579 29.700 -0.075 0.000 0.797 10 E HN 0.140 nan 8.360 nan 0.000 0.482 11 V N 3.402 123.288 119.914 -0.047 0.000 2.557 11 V HA -0.113 4.007 4.120 -0.000 0.000 0.301 11 V C 0.327 176.393 176.094 -0.046 0.000 1.026 11 V CA 0.629 62.904 62.300 -0.040 0.000 1.137 11 V CB -0.197 31.615 31.823 -0.018 0.000 0.917 11 V HN 0.504 nan 8.190 nan 0.000 0.484 12 N N 1.060 119.719 118.700 -0.068 0.000 2.936 12 N HA -0.215 4.525 4.740 -0.000 0.000 0.236 12 N C 0.125 175.556 175.510 -0.132 0.000 0.930 12 N CA 1.456 54.456 53.050 -0.084 0.000 0.966 12 N CB -0.793 37.673 38.487 -0.035 0.000 1.090 12 N HN 0.793 nan 8.380 nan 0.000 0.592 13 M N 2.333 121.831 119.600 -0.169 0.000 2.217 13 M HA 0.056 4.536 4.480 -0.000 0.000 0.354 13 M C 0.512 176.661 176.300 -0.251 0.000 1.225 13 M CA -0.035 55.078 55.300 -0.311 0.000 1.137 13 M CB 0.481 32.793 32.600 -0.479 0.000 1.576 13 M HN 0.029 nan 8.290 nan 0.000 0.461 14 H N 3.688 122.647 119.070 -0.185 0.000 3.038 14 H HA -0.033 4.523 4.556 -0.000 0.000 0.338 14 H C 0.880 176.130 175.328 -0.130 0.000 1.041 14 H CA 0.781 56.768 56.048 -0.101 0.000 1.394 14 H CB 0.755 30.493 29.762 -0.040 0.000 1.357 14 H HN 0.814 nan 8.280 nan 0.000 0.600 15 T N 1.861 116.431 114.554 0.027 0.000 2.701 15 T HA -0.179 4.171 4.350 -0.000 0.000 0.263 15 T C 1.555 176.247 174.700 -0.013 0.000 1.040 15 T CA 1.462 63.552 62.100 -0.016 0.000 1.147 15 T CB -0.189 68.674 68.868 -0.009 0.000 0.865 15 T HN 0.727 nan 8.240 nan 0.000 0.426 16 D N 1.286 121.695 120.400 0.016 0.000 2.311 16 D HA -0.103 4.537 4.640 -0.000 0.000 0.212 16 D C 1.828 178.116 176.300 -0.020 0.000 0.972 16 D CA 0.800 54.797 54.000 -0.005 0.000 0.887 16 D CB -0.570 40.228 40.800 -0.003 0.000 0.915 16 D HN 0.424 nan 8.370 nan 0.000 0.497 17 I N -0.238 120.318 120.570 -0.023 0.000 2.296 17 I HA -0.160 4.010 4.170 -0.000 0.000 0.242 17 I C 2.801 178.858 176.117 -0.101 0.000 1.087 17 I CA 0.483 61.752 61.300 -0.052 0.000 1.393 17 I CB -0.396 37.555 38.000 -0.081 0.000 1.093 17 I HN -0.004 nan 8.210 nan 0.000 0.421 18 Q N 0.868 120.584 119.800 -0.140 0.000 2.152 18 Q HA -0.261 4.079 4.340 -0.000 0.000 0.206 18 Q C 1.641 177.570 176.000 -0.117 0.000 0.985 18 Q CA 1.839 57.551 55.803 -0.152 0.000 0.863 18 Q CB 0.048 28.698 28.738 -0.147 0.000 0.904 18 Q HN 0.461 nan 8.270 nan 0.000 0.422 19 D N -0.838 119.513 120.400 -0.081 0.000 2.144 19 D HA -0.104 4.535 4.640 -0.000 0.000 0.200 19 D C 1.773 178.033 176.300 -0.065 0.000 0.978 19 D CA 1.423 55.384 54.000 -0.065 0.000 0.833 19 D CB -0.202 40.574 40.800 -0.039 0.000 0.961 19 D HN 0.246 nan 8.370 nan 0.000 0.470 20 T N 1.495 116.015 114.554 -0.056 0.000 2.708 20 T HA -0.062 4.288 4.350 -0.000 0.000 0.266 20 T C 2.248 176.913 174.700 -0.058 0.000 1.037 20 T CA 0.427 62.502 62.100 -0.040 0.000 1.146 20 T CB -0.305 68.549 68.868 -0.023 0.000 0.865 20 T HN 0.116 nan 8.240 nan 0.000 0.435 21 L N 0.669 121.842 121.223 -0.083 0.000 2.043 21 L HA -0.171 4.169 4.340 -0.000 0.000 0.212 21 L C 2.712 179.467 176.870 -0.193 0.000 1.075 21 L CA 1.602 56.377 54.840 -0.110 0.000 0.752 21 L CB -0.520 41.466 42.059 -0.122 0.000 0.891 21 L HN 0.385 nan 8.230 nan 0.000 0.432 22 E N -0.560 119.492 120.200 -0.247 0.000 2.150 22 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 22 E C 2.271 178.756 176.600 -0.192 0.000 0.985 22 E CA 0.963 57.117 56.400 -0.409 0.000 0.814 22 E CB -0.021 29.507 29.700 -0.288 0.000 0.752 22 E HN 0.482 nan 8.360 nan 0.000 0.466 23 M N 0.165 119.714 119.600 -0.084 0.000 2.296 23 M HA -0.088 4.392 4.480 -0.000 0.000 0.265 23 M C 1.283 177.591 176.300 0.015 0.000 1.064 23 M CA 0.973 56.266 55.300 -0.013 0.000 1.109 23 M CB 0.164 32.762 32.600 -0.003 0.000 1.396 23 M HN 0.079 nan 8.290 nan 0.000 0.430 24 L N 0.687 121.901 121.223 -0.014 0.000 2.737 24 L HA 0.106 4.446 4.340 -0.000 0.000 0.236 24 L C 0.101 176.964 176.870 -0.013 0.000 1.219 24 L CA -0.271 54.576 54.840 0.012 0.000 1.021 24 L CB -0.657 41.403 42.059 0.002 0.000 1.291 24 L HN 0.405 nan 8.230 nan 0.000 0.470 25 N N 1.133 119.824 118.700 -0.015 0.000 2.708 25 N HA -0.212 4.528 4.740 -0.000 0.000 0.251 25 N C -0.037 175.496 175.510 0.039 0.000 1.123 25 N CA 1.209 54.293 53.050 0.057 0.000 0.739 25 N CB -1.370 37.170 38.487 0.089 0.000 1.113 25 N HN 0.574 nan 8.380 nan 0.000 0.561 26 I N -2.637 117.839 120.570 -0.157 0.000 2.378 26 I HA 0.440 4.610 4.170 -0.000 0.000 0.291 26 I C 0.496 176.406 176.117 -0.344 0.000 0.992 26 I CA -0.544 60.719 61.300 -0.063 0.000 1.154 26 I CB 1.340 39.331 38.000 -0.015 0.000 1.315 26 I HN -0.084 nan 8.210 nan 0.000 0.448 27 H N 4.056 123.050 119.070 -0.128 0.000 3.058 27 H HA 0.440 4.996 4.556 -0.000 0.000 0.266 27 H C -0.709 174.206 175.328 -0.688 0.000 1.135 27 H CA -0.212 55.607 56.048 -0.382 0.000 1.174 27 H CB 0.304 29.798 29.762 -0.447 0.000 1.581 27 H HN 0.564 nan 8.280 nan 0.000 0.553 28 H N -0.718 118.179 119.070 -0.288 0.000 2.961 28 H HA 0.253 4.809 4.556 -0.000 0.000 0.371 28 H C -0.402 174.753 175.328 -0.288 0.000 1.190 28 H CA -0.911 54.890 56.048 -0.412 0.000 1.138 28 H CB 1.609 30.901 29.762 -0.784 0.000 1.816 28 H HN -0.121 nan 8.280 nan 0.000 0.551 29 V N 2.422 122.333 119.914 -0.005 0.000 2.872 29 V HA -0.096 4.024 4.120 -0.000 0.000 0.307 29 V C 0.747 176.884 176.094 0.071 0.000 1.072 29 V CA 0.471 62.793 62.300 0.037 0.000 1.148 29 V CB 0.191 32.041 31.823 0.045 0.000 0.954 29 V HN 0.909 nan 8.190 nan 0.000 0.490 30 N N 0.424 119.195 118.700 0.118 0.000 2.965 30 N HA -0.176 4.563 4.740 -0.000 0.000 0.232 30 N C 0.144 175.804 175.510 0.249 0.000 0.913 30 N CA 1.227 54.370 53.050 0.154 0.000 0.981 30 N CB -1.468 37.090 38.487 0.117 0.000 1.077 30 N HN 0.907 nan 8.380 nan 0.000 0.589 31 H N -0.564 118.551 119.070 0.075 0.000 2.511 31 H HA 0.469 5.025 4.556 -0.000 0.000 0.346 31 H C 0.080 175.434 175.328 0.044 0.000 1.128 31 H CA -0.009 56.081 56.048 0.069 0.000 1.342 31 H CB 1.551 31.373 29.762 0.100 0.000 1.470 31 H HN 0.288 nan 8.280 nan 0.000 0.546 32 C N 3.012 122.366 119.300 0.091 0.000 2.563 32 C HA 0.538 4.998 4.460 -0.000 0.000 0.314 32 C C -0.057 174.939 174.990 0.010 0.000 1.199 32 C CA -0.148 58.896 59.018 0.043 0.000 1.564 32 C CB 1.379 29.131 27.740 0.019 0.000 2.173 32 C HN 0.839 nan 8.230 nan 0.000 0.485 33 T N 4.468 119.024 114.554 0.003 0.000 2.906 33 T HA 0.614 4.964 4.350 -0.000 0.000 0.295 33 T C -1.302 173.372 174.700 -0.043 0.000 1.061 33 T CA -0.462 61.624 62.100 -0.022 0.000 1.000 33 T CB 1.016 69.873 68.868 -0.019 0.000 1.103 33 T HN 0.684 nan 8.240 nan 0.000 0.486 34 L N 3.858 125.041 121.223 -0.067 0.000 2.272 34 L HA 0.622 4.962 4.340 -0.000 0.000 0.284 34 L C -0.017 176.757 176.870 -0.159 0.000 1.045 34 L CA -0.950 53.838 54.840 -0.086 0.000 0.842 34 L CB 1.157 43.169 42.059 -0.078 0.000 1.224 34 L HN 0.305 nan 8.230 nan 0.000 0.430 35 V N 5.834 125.625 119.914 -0.205 0.000 2.472 35 V HA 0.579 4.699 4.120 -0.000 0.000 0.290 35 V C -2.197 173.660 176.094 -0.396 0.000 1.037 35 V CA -2.023 60.019 62.300 -0.430 0.000 0.908 35 V CB 2.334 33.856 31.823 -0.502 0.000 0.985 35 V HN 0.426 nan 8.190 nan 0.000 0.454 36 P HA 0.265 nan 4.420 nan 0.000 0.274 36 P C -1.169 176.035 177.300 -0.160 0.000 1.256 36 P CA -0.196 62.759 63.100 -0.241 0.000 0.795 36 P CB 0.424 32.072 31.700 -0.087 0.000 1.038 37 E N 0.440 120.585 120.200 -0.092 0.000 2.028 37 E HA 0.294 4.644 4.350 -0.000 0.000 0.266 37 E C -0.615 176.011 176.600 0.043 0.000 0.962 37 E CA -0.221 56.149 56.400 -0.049 0.000 0.784 37 E CB 0.427 30.029 29.700 -0.164 0.000 1.114 37 E HN 0.370 nan 8.360 nan 0.000 0.414 38 T N 0.764 115.398 114.554 0.134 0.000 2.907 38 T HA 0.129 4.479 4.350 -0.000 0.000 0.290 38 T C 0.612 175.344 174.700 0.053 0.000 1.066 38 T CA -0.846 61.309 62.100 0.091 0.000 1.012 38 T CB 1.591 70.519 68.868 0.100 0.000 1.184 38 T HN 0.200 nan 8.240 nan 0.000 0.522 39 D N 1.100 121.505 120.400 0.010 0.000 2.104 39 D HA -0.116 4.524 4.640 -0.000 0.000 0.194 39 D C 2.250 178.538 176.300 -0.020 0.000 0.994 39 D CA 1.559 55.557 54.000 -0.003 0.000 0.830 39 D CB -0.414 40.377 40.800 -0.015 0.000 0.959 39 D HN 0.600 nan 8.370 nan 0.000 0.452 40 A N 0.078 122.855 122.820 -0.072 0.000 1.908 40 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 40 A C 2.178 179.687 177.584 -0.124 0.000 1.181 40 A CA 1.204 53.156 52.037 -0.141 0.000 0.627 40 A CB -1.130 17.717 19.000 -0.255 0.000 0.818 40 A HN 0.326 nan 8.150 nan 0.000 0.445 41 Y N -0.720 119.559 120.300 -0.035 0.000 2.263 41 Y HA -0.140 4.410 4.550 -0.000 0.000 0.292 41 Y C 2.779 178.642 175.900 -0.061 0.000 1.130 41 Y CA 1.207 59.279 58.100 -0.046 0.000 1.179 41 Y CB -0.032 38.401 38.460 -0.045 0.000 0.998 41 Y HN 0.231 nan 8.280 nan 0.000 0.532 42 R N -0.477 120.089 120.500 0.110 0.000 2.092 42 R HA -0.092 4.247 4.340 -0.000 0.000 0.231 42 R C 2.577 178.879 176.300 0.004 0.000 1.119 42 R CA 1.027 57.147 56.100 0.033 0.000 0.970 42 R CB -0.718 29.605 30.300 0.038 0.000 0.864 42 R HN 0.349 nan 8.270 nan 0.000 0.440 43 G N 0.843 109.647 108.800 0.007 0.000 2.442 43 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.219 43 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.219 43 G C 1.416 176.312 174.900 -0.007 0.000 1.141 43 G CA 0.760 45.856 45.100 -0.007 0.000 0.763 43 G HN 0.166 nan 8.290 nan 0.000 0.554 44 M N 0.465 120.068 119.600 0.006 0.000 2.160 44 M HA 0.001 4.481 4.480 -0.000 0.000 0.264 44 M C 2.830 179.121 176.300 -0.015 0.000 1.073 44 M CA 1.298 56.603 55.300 0.010 0.000 1.142 44 M CB -0.362 32.268 32.600 0.050 0.000 1.358 44 M HN 0.197 nan 8.290 nan 0.000 0.422 45 V N -1.389 118.488 119.914 -0.063 0.000 2.594 45 V HA -0.093 4.027 4.120 -0.000 0.000 0.253 45 V C 2.326 178.337 176.094 -0.137 0.000 1.069 45 V CA 1.637 63.828 62.300 -0.182 0.000 1.082 45 V CB -1.641 29.907 31.823 -0.459 0.000 0.680 45 V HN 0.350 nan 8.190 nan 0.000 0.469 46 A N 0.714 123.490 122.820 -0.074 0.000 1.877 46 A HA -0.201 4.119 4.320 -0.000 0.000 0.216 46 A C 2.409 180.008 177.584 0.025 0.000 1.186 46 A CA 2.172 54.203 52.037 -0.010 0.000 0.620 46 A CB -0.653 18.347 19.000 0.001 0.000 0.822 46 A HN 0.609 nan 8.150 nan 0.000 0.443 47 K N -0.505 119.906 120.400 0.020 0.000 2.209 47 K HA -0.037 4.283 4.320 -0.000 0.000 0.204 47 K C 1.254 177.913 176.600 0.098 0.000 1.048 47 K CA 1.387 57.699 56.287 0.041 0.000 0.940 47 K CB -0.076 32.435 32.500 0.019 0.000 0.729 47 K HN 0.258 nan 8.250 nan 0.000 0.451 48 V N 1.684 121.655 119.914 0.095 0.000 3.590 48 V HA -0.110 4.010 4.120 -0.000 0.000 0.265 48 V C 1.833 178.055 176.094 0.213 0.000 1.239 48 V CA 0.500 62.905 62.300 0.175 0.000 1.117 48 V CB -0.274 31.607 31.823 0.097 0.000 0.818 48 V HN 0.468 nan 8.190 nan 0.000 0.451 49 N N 1.793 120.581 118.700 0.147 0.000 2.139 49 N HA -0.287 4.453 4.740 -0.000 0.000 0.199 49 N C 1.194 176.757 175.510 0.088 0.000 1.003 49 N CA 2.371 55.528 53.050 0.179 0.000 0.892 49 N CB -0.039 38.536 38.487 0.148 0.000 1.039 49 N HN 0.525 nan 8.380 nan 0.000 0.461 50 D N -1.324 119.046 120.400 -0.050 0.000 2.347 50 D HA -0.034 4.606 4.640 -0.000 0.000 0.213 50 D C 0.380 176.325 176.300 -0.592 0.000 0.985 50 D CA 0.446 54.224 54.000 -0.370 0.000 0.879 50 D CB -0.122 40.319 40.800 -0.599 0.000 0.919 50 D HN 0.406 nan 8.370 nan 0.000 0.526 51 F N 0.214 120.188 119.950 0.039 0.000 2.735 51 F HA 0.252 4.779 4.527 -0.000 0.000 0.308 51 F C 0.375 176.195 175.800 0.034 0.000 1.112 51 F CA -0.442 57.573 58.000 0.026 0.000 1.235 51 F CB 0.831 39.843 39.000 0.021 0.000 1.027 51 F HN -0.299 nan 8.300 nan 0.000 0.528 52 V N -0.143 119.876 119.914 0.174 0.000 3.156 52 V HA 0.910 5.030 4.120 -0.000 0.000 0.310 52 V C -1.431 174.734 176.094 0.118 0.000 1.234 52 V CA -0.986 61.408 62.300 0.156 0.000 1.065 52 V CB 2.188 34.124 31.823 0.188 0.000 1.088 52 V HN -0.038 nan 8.190 nan 0.000 0.451 53 A N 2.461 125.325 122.820 0.074 0.000 2.359 53 A HA 0.927 5.247 4.320 -0.000 0.000 0.303 53 A C -1.172 176.341 177.584 -0.118 0.000 1.066 53 A CA -0.332 51.644 52.037 -0.102 0.000 0.730 53 A CB 1.089 19.976 19.000 -0.189 0.000 1.211 53 A HN 1.598 nan 8.150 nan 0.000 0.439 54 F N 0.589 120.362 119.950 -0.295 0.000 2.692 54 F HA 0.980 5.507 4.527 -0.000 0.000 0.320 54 F C 0.145 175.772 175.800 -0.287 0.000 1.123 54 F CA -0.517 57.328 58.000 -0.259 0.000 0.961 54 F CB 1.074 39.961 39.000 -0.189 0.000 1.383 54 F HN 1.510 nan 8.300 nan 0.000 0.483 55 G N 0.226 109.055 108.800 0.048 0.000 2.356 55 G HA2 0.303 4.263 3.960 -0.000 0.000 0.300 55 G HA3 0.303 4.263 3.960 -0.000 0.000 0.300 55 G C -2.288 172.772 174.900 0.268 0.000 1.331 55 G CA -0.825 44.263 45.100 -0.019 0.000 0.905 55 G HN 1.062 nan 8.290 nan 0.000 0.587 56 E N 1.337 121.757 120.200 0.367 0.000 2.130 56 E HA 0.515 4.865 4.350 -0.000 0.000 0.284 56 E C -2.066 174.601 176.600 0.112 0.000 1.018 56 E CA -1.916 54.634 56.400 0.251 0.000 0.817 56 E CB 1.545 31.360 29.700 0.192 0.000 1.078 56 E HN 0.286 nan 8.360 nan 0.000 0.396 57 P HA 0.045 nan 4.420 nan 0.000 0.278 57 P C -0.695 176.624 177.300 0.032 0.000 1.258 57 P CA -0.510 62.613 63.100 0.039 0.000 0.811 57 P CB 1.248 32.962 31.700 0.023 0.000 1.063 58 S N 0.174 115.892 115.700 0.029 0.000 2.584 58 S HA 0.076 4.546 4.470 -0.000 0.000 0.273 58 S C 1.436 176.054 174.600 0.030 0.000 1.311 58 S CA -0.240 57.978 58.200 0.031 0.000 1.034 58 S CB 1.091 64.310 63.200 0.031 0.000 0.939 58 S HN 0.477 nan 8.310 nan 0.000 0.513 59 Q N 1.335 121.159 119.800 0.041 0.000 2.047 59 Q HA -0.274 4.066 4.340 -0.000 0.000 0.211 59 Q C 1.878 177.901 176.000 0.038 0.000 1.005 59 Q CA 2.605 58.439 55.803 0.051 0.000 0.866 59 Q CB -0.550 28.240 28.738 0.087 0.000 0.938 59 Q HN 0.908 nan 8.270 nan 0.000 0.414 60 E N -1.226 118.995 120.200 0.036 0.000 2.048 60 E HA -0.242 4.108 4.350 -0.000 0.000 0.202 60 E C 1.951 178.563 176.600 0.018 0.000 1.021 60 E CA 2.103 58.519 56.400 0.027 0.000 0.825 60 E CB -0.228 29.486 29.700 0.024 0.000 0.756 60 E HN 0.541 nan 8.360 nan 0.000 0.454 61 T N 1.699 116.263 114.554 0.017 0.000 2.708 61 T HA -0.184 4.166 4.350 -0.000 0.000 0.266 61 T C 1.802 176.506 174.700 0.005 0.000 1.037 61 T CA 1.172 63.279 62.100 0.011 0.000 1.146 61 T CB -0.339 68.537 68.868 0.014 0.000 0.865 61 T HN 0.089 nan 8.240 nan 0.000 0.435 62 L N 1.468 122.695 121.223 0.006 0.000 2.079 62 L HA -0.062 4.278 4.340 -0.000 0.000 0.210 62 L C 2.182 179.047 176.870 -0.008 0.000 1.081 62 L CA 1.746 56.583 54.840 -0.005 0.000 0.752 62 L CB -0.773 41.281 42.059 -0.009 0.000 0.896 62 L HN 0.281 nan 8.230 nan 0.000 0.433 63 E N -1.198 119.004 120.200 0.002 0.000 2.047 63 E HA -0.181 4.169 4.350 -0.000 0.000 0.191 63 E C 1.925 178.523 176.600 -0.003 0.000 0.987 63 E CA 1.738 58.140 56.400 0.003 0.000 0.799 63 E CB -0.184 29.526 29.700 0.016 0.000 0.752 63 E HN 0.544 nan 8.360 nan 0.000 0.449 64 T N 0.832 115.385 114.554 -0.002 0.000 2.699 64 T HA -0.163 4.187 4.350 -0.000 0.000 0.268 64 T C 2.067 176.758 174.700 -0.015 0.000 1.036 64 T CA 1.259 63.355 62.100 -0.006 0.000 1.147 64 T CB -0.277 68.589 68.868 -0.004 0.000 0.862 64 T HN -0.024 nan 8.240 nan 0.000 0.446 65 V N 1.266 121.170 119.914 -0.017 0.000 2.270 65 V HA -0.081 4.039 4.120 -0.000 0.000 0.245 65 V C 2.539 178.609 176.094 -0.039 0.000 1.043 65 V CA 1.339 63.624 62.300 -0.025 0.000 1.014 65 V CB -0.698 31.112 31.823 -0.021 0.000 0.645 65 V HN 0.417 nan 8.190 nan 0.000 0.447 66 L N -0.040 121.159 121.223 -0.040 0.000 2.013 66 L HA -0.258 4.082 4.340 -0.000 0.000 0.212 66 L C 2.725 179.558 176.870 -0.061 0.000 1.073 66 L CA 1.833 56.639 54.840 -0.056 0.000 0.753 66 L CB -0.794 41.237 42.059 -0.046 0.000 0.890 66 L HN 0.407 nan 8.230 nan 0.000 0.432 67 A N -0.919 121.878 122.820 -0.039 0.000 1.835 67 A HA -0.275 4.045 4.320 -0.000 0.000 0.215 67 A C 2.413 179.968 177.584 -0.049 0.000 1.199 67 A CA 2.579 54.595 52.037 -0.034 0.000 0.615 67 A CB -1.148 17.843 19.000 -0.014 0.000 0.838 67 A HN 0.383 nan 8.150 nan 0.000 0.444 68 T N -1.699 112.829 114.554 -0.042 0.000 2.746 68 T HA -0.106 4.244 4.350 -0.000 0.000 0.267 68 T C 1.655 176.321 174.700 -0.056 0.000 1.039 68 T CA 1.580 63.654 62.100 -0.044 0.000 1.142 68 T CB -0.165 68.681 68.868 -0.037 0.000 0.866 68 T HN 0.365 nan 8.240 nan 0.000 0.444 69 R N 0.138 120.599 120.500 -0.064 0.000 2.509 69 R HA 0.493 4.833 4.340 -0.000 0.000 0.297 69 R C 0.473 176.705 176.300 -0.112 0.000 0.951 69 R CA 0.002 56.056 56.100 -0.077 0.000 1.103 69 R CB -0.011 30.253 30.300 -0.059 0.000 1.283 69 R HN 0.368 nan 8.270 nan 0.000 0.534 70 A N 1.508 124.249 122.820 -0.132 0.000 2.351 70 A HA 0.397 4.717 4.320 -0.000 0.000 0.257 70 A C -0.153 177.284 177.584 -0.246 0.000 1.087 70 A CA 0.066 51.996 52.037 -0.178 0.000 0.798 70 A CB 0.624 19.512 19.000 -0.186 0.000 1.033 70 A HN 0.153 nan 8.150 nan 0.000 0.488 71 E N 1.240 121.279 120.200 -0.267 0.000 2.416 71 E HA 0.428 4.778 4.350 -0.000 0.000 0.273 71 E C -2.720 173.663 176.600 -0.361 0.000 0.935 71 E CA -1.896 54.321 56.400 -0.305 0.000 0.784 71 E CB 1.798 31.384 29.700 -0.190 0.000 1.301 71 E HN 0.410 nan 8.360 nan 0.000 0.454 72 P HA 0.023 nan 4.420 nan 0.000 0.288 72 P C 0.378 177.618 177.300 -0.101 0.000 1.291 72 P CA -0.438 62.505 63.100 -0.262 0.000 0.766 72 P CB 0.516 32.151 31.700 -0.109 0.000 1.242 73 L N -1.005 120.213 121.223 -0.008 0.000 2.418 73 L HA 0.102 4.442 4.340 -0.000 0.000 0.218 73 L C 0.350 177.219 176.870 -0.001 0.000 1.125 73 L CA 1.564 56.405 54.840 0.003 0.000 0.835 73 L CB -0.861 41.219 42.059 0.036 0.000 0.953 73 L HN 0.349 nan 8.230 nan 0.000 0.454 74 E N -1.903 118.298 120.200 0.002 0.000 2.354 74 E HA 0.541 4.891 4.350 -0.000 0.000 0.283 74 E C -0.401 176.202 176.600 0.004 0.000 0.938 74 E CA -0.227 56.176 56.400 0.004 0.000 0.777 74 E CB 1.573 31.285 29.700 0.019 0.000 1.222 74 E HN -0.016 nan 8.360 nan 0.000 0.423 75 G N 2.081 110.879 108.800 -0.004 0.000 2.663 75 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.686 75 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.686 75 G C -0.213 174.671 174.900 -0.027 0.000 1.288 75 G CA -0.370 44.730 45.100 -0.000 0.000 0.836 75 G HN 0.604 nan 8.290 nan 0.000 0.584 76 D N 0.450 120.840 120.400 -0.016 0.000 2.194 76 D HA 0.199 4.839 4.640 -0.000 0.000 0.204 76 D C 2.034 178.300 176.300 -0.057 0.000 0.964 76 D CA 1.305 55.284 54.000 -0.034 0.000 0.846 76 D CB -0.305 40.487 40.800 -0.012 0.000 0.962 76 D HN 1.370 nan 8.370 nan 0.000 0.490 77 A N 2.048 124.855 122.820 -0.020 0.000 2.517 77 A HA -0.169 4.151 4.320 -0.000 0.000 0.286 77 A C -0.262 177.218 177.584 -0.174 0.000 0.908 77 A CA 0.494 52.524 52.037 -0.011 0.000 1.089 77 A CB -0.161 18.911 19.000 0.119 0.000 0.754 77 A HN -0.020 nan 8.150 nan 0.000 0.410 78 D N 1.616 121.959 120.400 -0.094 0.000 2.351 78 D HA 0.371 5.011 4.640 -0.000 0.000 0.251 78 D C 0.098 176.260 176.300 -0.231 0.000 1.137 78 D CA 0.008 53.925 54.000 -0.138 0.000 0.879 78 D CB 1.083 41.861 40.800 -0.037 0.000 1.181 78 D HN 0.250 nan 8.370 nan 0.000 0.448 79 V N 3.537 123.251 119.914 -0.334 0.000 2.408 79 V HA 0.278 4.398 4.120 -0.000 0.000 0.267 79 V C 0.029 176.102 176.094 -0.035 0.000 1.047 79 V CA -0.251 61.847 62.300 -0.338 0.000 0.937 79 V CB 0.730 32.290 31.823 -0.440 0.000 0.999 79 V HN 0.604 nan 8.190 nan 0.000 0.472 80 D N 1.810 122.299 120.400 0.149 0.000 2.626 80 D HA 0.297 4.937 4.640 -0.000 0.000 0.278 80 D C 0.439 176.860 176.300 0.202 0.000 1.211 80 D CA -0.769 53.313 54.000 0.137 0.000 0.903 80 D CB 0.778 41.645 40.800 0.112 0.000 1.408 80 D HN 0.190 nan 8.370 nan 0.000 0.454 81 D N 0.139 120.623 120.400 0.139 0.000 2.154 81 D HA -0.284 4.356 4.640 -0.000 0.000 0.190 81 D C 1.421 177.812 176.300 0.152 0.000 1.003 81 D CA 1.952 56.033 54.000 0.134 0.000 0.849 81 D CB 0.028 40.882 40.800 0.090 0.000 0.942 81 D HN 0.755 nan 8.370 nan 0.000 0.446 82 E N -0.277 120.006 120.200 0.138 0.000 2.058 82 E HA -0.207 4.143 4.350 -0.000 0.000 0.194 82 E C 2.158 178.848 176.600 0.151 0.000 0.997 82 E CA 1.208 57.676 56.400 0.112 0.000 0.801 82 E CB -0.276 29.482 29.700 0.096 0.000 0.746 82 E HN 0.389 nan 8.360 nan 0.000 0.450 83 W N 0.633 121.992 121.300 0.098 0.000 2.353 83 W HA -0.254 4.406 4.660 -0.000 0.000 0.319 83 W C 2.192 178.838 176.519 0.211 0.000 1.207 83 W CA 2.085 59.545 57.345 0.192 0.000 1.291 83 W CB -0.571 28.974 29.460 0.142 0.000 1.159 83 W HN -0.054 nan 8.180 nan 0.000 0.478 84 V N 1.527 121.793 119.914 0.586 0.000 2.250 84 V HA -0.416 3.704 4.120 -0.000 0.000 0.250 84 V C 2.432 178.653 176.094 0.212 0.000 1.060 84 V CA 2.553 65.125 62.300 0.453 0.000 1.030 84 V CB -2.068 29.946 31.823 0.317 0.000 0.643 84 V HN 0.409 nan 8.190 nan 0.000 0.445 85 A N -0.161 122.737 122.820 0.131 0.000 1.841 85 A HA -0.278 4.042 4.320 -0.000 0.000 0.216 85 A C 2.111 179.647 177.584 -0.079 0.000 1.199 85 A CA 2.054 54.114 52.037 0.039 0.000 0.621 85 A CB -0.678 18.338 19.000 0.027 0.000 0.835 85 A HN 0.651 nan 8.150 nan 0.000 0.445 86 E N -1.463 118.622 120.200 -0.191 0.000 2.463 86 E HA -0.140 4.210 4.350 -0.000 0.000 0.201 86 E C 1.185 177.382 176.600 -0.673 0.000 1.045 86 E CA 0.848 57.003 56.400 -0.407 0.000 0.872 86 E CB -0.091 29.310 29.700 -0.499 0.000 0.797 86 E HN 0.753 nan 8.360 nan 0.000 0.538 87 H N -1.247 117.589 119.070 -0.390 0.000 2.573 87 H HA 0.143 4.699 4.556 -0.000 0.000 0.236 87 H C 0.845 176.071 175.328 -0.170 0.000 0.907 87 H CA 0.581 56.355 56.048 -0.457 0.000 1.058 87 H CB 0.731 29.788 29.762 -1.174 0.000 1.417 87 H HN -0.010 nan 8.280 nan 0.000 0.425 88 T N 1.289 115.903 114.554 0.100 0.000 2.849 88 T HA 0.094 4.444 4.350 -0.000 0.000 0.276 88 T C 0.699 175.485 174.700 0.144 0.000 0.971 88 T CA -0.538 61.697 62.100 0.225 0.000 0.949 88 T CB 1.133 70.252 68.868 0.418 0.000 1.093 88 T HN 0.066 nan 8.240 nan 0.000 0.545 89 D N -0.050 120.435 120.400 0.140 0.000 2.324 89 D HA 0.136 4.776 4.640 -0.000 0.000 0.235 89 D C -0.406 175.531 176.300 -0.605 0.000 1.095 89 D CA 0.575 54.430 54.000 -0.242 0.000 0.871 89 D CB -0.051 40.522 40.800 -0.378 0.000 0.906 89 D HN 0.408 nan 8.370 nan 0.000 0.522 90 Y N -0.226 120.109 120.300 0.058 0.000 2.659 90 Y HA 0.244 4.794 4.550 -0.000 0.000 0.333 90 Y C 1.328 177.256 175.900 0.047 0.000 1.064 90 Y CA -1.155 56.982 58.100 0.062 0.000 1.141 90 Y CB 0.976 39.489 38.460 0.089 0.000 1.316 90 Y HN -0.323 nan 8.280 nan 0.000 0.509 91 D N -0.424 120.089 120.400 0.189 0.000 2.338 91 D HA 0.048 4.688 4.640 -0.000 0.000 0.208 91 D C -0.343 176.031 176.300 0.124 0.000 0.997 91 D CA 1.010 55.076 54.000 0.109 0.000 0.880 91 D CB 0.407 41.247 40.800 0.067 0.000 0.980 91 D HN 0.674 nan 8.370 nan 0.000 0.509 92 D N -1.108 119.389 120.400 0.162 0.000 2.713 92 D HA 0.088 4.728 4.640 -0.000 0.000 0.306 92 D C 1.049 177.427 176.300 0.131 0.000 1.299 92 D CA -0.678 53.402 54.000 0.133 0.000 0.823 92 D CB 0.651 41.506 40.800 0.092 0.000 1.353 92 D HN -0.198 nan 8.370 nan 0.000 0.447 93 I N 0.325 120.955 120.570 0.100 0.000 2.118 93 I HA -0.321 3.849 4.170 -0.000 0.000 0.241 93 I C 2.295 178.441 176.117 0.048 0.000 1.070 93 I CA 1.843 63.182 61.300 0.065 0.000 1.327 93 I CB -0.364 37.664 38.000 0.048 0.000 1.034 93 I HN 0.333 nan 8.210 nan 0.000 0.405 94 S N 0.675 116.412 115.700 0.062 0.000 2.365 94 S HA -0.192 4.278 4.470 -0.000 0.000 0.225 94 S C 2.115 176.779 174.600 0.108 0.000 1.039 94 S CA 1.510 59.754 58.200 0.072 0.000 1.033 94 S CB -0.939 62.298 63.200 0.062 0.000 0.887 94 S HN 0.683 nan 8.310 nan 0.000 0.447 95 G N 1.439 110.318 108.800 0.132 0.000 2.469 95 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.220 95 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.220 95 G C 1.371 176.352 174.900 0.135 0.000 1.136 95 G CA 1.142 46.384 45.100 0.237 0.000 0.759 95 G HN 0.404 nan 8.290 nan 0.000 0.562 96 L N 1.178 122.322 121.223 -0.131 0.000 1.993 96 L HA 0.312 4.652 4.340 -0.000 0.000 0.206 96 L C 3.144 179.846 176.870 -0.279 0.000 1.074 96 L CA 2.171 56.675 54.840 -0.560 0.000 0.746 96 L CB -1.086 40.787 42.059 -0.311 0.000 0.896 96 L HN 0.224 nan 8.230 nan 0.000 0.435 97 A N -0.601 122.158 122.820 -0.101 0.000 1.940 97 A HA -0.363 3.957 4.320 -0.000 0.000 0.221 97 A C 2.335 179.910 177.584 -0.014 0.000 1.190 97 A CA 2.484 54.493 52.037 -0.046 0.000 0.647 97 A CB -1.502 17.503 19.000 0.008 0.000 0.821 97 A HN 0.619 nan 8.150 nan 0.000 0.457 98 F N 0.809 120.724 119.950 -0.059 0.000 2.134 98 F HA -0.063 4.464 4.527 -0.000 0.000 0.299 98 F C 2.518 178.306 175.800 -0.020 0.000 1.097 98 F CA 1.311 59.301 58.000 -0.016 0.000 1.264 98 F CB -0.552 38.464 39.000 0.027 0.000 1.001 98 F HN 0.254 nan 8.300 nan 0.000 0.479 99 A N 0.657 123.440 122.820 -0.063 0.000 1.933 99 A HA -0.122 4.198 4.320 -0.000 0.000 0.218 99 A C 2.312 179.784 177.584 -0.188 0.000 1.175 99 A CA 1.772 53.745 52.037 -0.106 0.000 0.628 99 A CB -1.131 17.848 19.000 -0.034 0.000 0.814 99 A HN 0.514 nan 8.150 nan 0.000 0.444 100 L N -0.818 120.289 121.223 -0.194 0.000 1.976 100 L HA -0.187 4.153 4.340 -0.000 0.000 0.209 100 L C 2.614 179.380 176.870 -0.173 0.000 1.071 100 L CA 1.331 56.078 54.840 -0.155 0.000 0.746 100 L CB -0.695 41.285 42.059 -0.132 0.000 0.890 100 L HN 0.359 nan 8.230 nan 0.000 0.432 101 L N -0.168 120.934 121.223 -0.202 0.000 2.042 101 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 101 L C 2.669 179.384 176.870 -0.259 0.000 1.076 101 L CA 1.630 56.348 54.840 -0.204 0.000 0.749 101 L CB -0.619 41.329 42.059 -0.184 0.000 0.893 101 L HN 0.393 nan 8.230 nan 0.000 0.432 102 S N -1.200 114.255 115.700 -0.409 0.000 2.603 102 S HA -0.074 4.396 4.470 -0.000 0.000 0.229 102 S C 0.584 175.062 174.600 -0.204 0.000 0.972 102 S CA 0.037 58.007 58.200 -0.384 0.000 0.935 102 S CB -0.366 62.439 63.200 -0.657 0.000 0.769 102 S HN 0.471 nan 8.310 nan 0.000 0.536 103 E N 0.044 120.143 120.200 -0.169 0.000 2.252 103 E HA -0.228 4.122 4.350 -0.000 0.000 0.218 103 E C 0.396 176.966 176.600 -0.049 0.000 1.253 103 E CA 0.639 56.981 56.400 -0.097 0.000 0.705 103 E CB -1.169 28.481 29.700 -0.082 0.000 1.172 103 E HN 0.608 nan 8.360 nan 0.000 0.369 104 E N -0.310 119.868 120.200 -0.035 0.000 2.389 104 E HA 0.117 4.467 4.350 -0.000 0.000 0.199 104 E C 0.401 177.040 176.600 0.064 0.000 0.978 104 E CA 1.128 57.546 56.400 0.030 0.000 0.912 104 E CB 0.886 30.631 29.700 0.074 0.000 0.907 104 E HN 0.220 nan 8.360 nan 0.000 0.494 105 T N -1.654 112.927 114.554 0.046 0.000 2.731 105 T HA 0.520 4.870 4.350 -0.000 0.000 0.300 105 T C -1.437 173.271 174.700 0.014 0.000 1.283 105 T CA -0.185 61.953 62.100 0.063 0.000 1.005 105 T CB 1.074 70.026 68.868 0.140 0.000 1.420 105 T HN 0.080 nan 8.240 nan 0.000 0.503 106 T N 0.420 114.990 114.554 0.026 0.000 2.906 106 T HA 0.539 4.889 4.350 -0.000 0.000 0.295 106 T C 1.505 176.211 174.700 0.009 0.000 1.061 106 T CA -0.894 61.207 62.100 0.002 0.000 1.000 106 T CB 1.100 69.976 68.868 0.014 0.000 1.103 106 T HN 0.492 nan 8.240 nan 0.000 0.486 107 L N 0.135 121.350 121.223 -0.013 0.000 2.197 107 L HA -0.142 4.198 4.340 -0.000 0.000 0.215 107 L C 3.018 179.901 176.870 0.023 0.000 1.095 107 L CA 1.416 56.251 54.840 -0.008 0.000 0.764 107 L CB -0.438 41.602 42.059 -0.032 0.000 0.897 107 L HN 0.742 nan 8.230 nan 0.000 0.436 108 R N 0.262 120.780 120.500 0.030 0.000 2.055 108 R HA -0.111 4.229 4.340 -0.000 0.000 0.226 108 R C 2.034 178.374 176.300 0.066 0.000 1.135 108 R CA 1.070 57.197 56.100 0.045 0.000 0.959 108 R CB -0.040 30.285 30.300 0.042 0.000 0.854 108 R HN 0.338 nan 8.270 nan 0.000 0.431 109 E N 0.245 120.487 120.200 0.069 0.000 2.393 109 E HA -0.190 4.160 4.350 -0.000 0.000 0.201 109 E C 0.431 177.099 176.600 0.114 0.000 1.025 109 E CA 0.635 57.086 56.400 0.085 0.000 0.856 109 E CB 0.144 29.897 29.700 0.088 0.000 0.771 109 E HN 0.356 nan 8.360 nan 0.000 0.526 110 Q N -0.612 119.265 119.800 0.127 0.000 2.182 110 Q HA 0.173 4.513 4.340 -0.000 0.000 0.270 110 Q C 0.667 176.797 176.000 0.218 0.000 0.861 110 Q CA 0.179 56.092 55.803 0.183 0.000 1.098 110 Q CB 0.961 29.824 28.738 0.208 0.000 1.188 110 Q HN 0.319 nan 8.270 nan 0.000 0.464 111 G N 1.235 110.132 108.800 0.162 0.000 2.296 111 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.282 111 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.282 111 G C -0.025 174.972 174.900 0.161 0.000 1.014 111 G CA 0.433 45.636 45.100 0.172 0.000 0.812 111 G HN 0.352 nan 8.290 nan 0.000 0.508 112 L N 0.346 121.622 121.223 0.088 0.000 2.325 112 L HA 0.579 4.919 4.340 -0.000 0.000 0.278 112 L C 1.069 177.921 176.870 -0.030 0.000 1.023 112 L CA -0.715 54.110 54.840 -0.024 0.000 0.811 112 L CB 1.905 43.939 42.059 -0.042 0.000 1.249 112 L HN 0.187 nan 8.230 nan 0.000 0.431 113 S N 2.992 118.651 115.700 -0.068 0.000 2.537 113 S HA 0.118 4.588 4.470 -0.000 0.000 0.286 113 S C -1.609 172.967 174.600 -0.039 0.000 1.299 113 S CA -0.924 57.248 58.200 -0.047 0.000 1.067 113 S CB 0.749 63.908 63.200 -0.068 0.000 0.864 113 S HN 0.392 nan 8.310 nan 0.000 0.494 114 P HA 0.029 nan 4.420 nan 0.000 0.226 114 P C -0.182 177.107 177.300 -0.017 0.000 1.146 114 P CA 0.881 63.978 63.100 -0.005 0.000 0.773 114 P CB 0.016 31.730 31.700 0.025 0.000 0.772 115 T N 0.217 114.752 114.554 -0.031 0.000 2.856 115 T HA 0.486 4.836 4.350 -0.000 0.000 0.283 115 T C -0.234 174.392 174.700 -0.124 0.000 1.008 115 T CA -0.558 61.506 62.100 -0.060 0.000 0.997 115 T CB 1.225 70.067 68.868 -0.043 0.000 0.992 115 T HN -0.191 nan 8.240 nan 0.000 0.454 116 L N 3.500 124.651 121.223 -0.120 0.000 2.297 116 L HA 0.438 4.778 4.340 -0.000 0.000 0.277 116 L C 0.541 177.309 176.870 -0.169 0.000 1.040 116 L CA -0.705 54.060 54.840 -0.124 0.000 0.867 116 L CB 0.445 42.460 42.059 -0.075 0.000 1.244 116 L HN 0.427 nan 8.230 nan 0.000 0.433 117 R N 4.287 124.625 120.500 -0.269 0.000 2.609 117 R HA 0.298 4.637 4.340 -0.000 0.000 0.271 117 R C -0.197 176.058 176.300 -0.075 0.000 1.403 117 R CA -0.214 55.686 56.100 -0.334 0.000 1.138 117 R CB -0.151 29.908 30.300 -0.401 0.000 1.142 117 R HN 0.541 nan 8.270 nan 0.000 0.559 118 L N 0.896 122.121 121.223 0.004 0.000 2.470 118 L HA 0.206 4.546 4.340 -0.000 0.000 0.243 118 L C 0.798 177.732 176.870 0.107 0.000 1.227 118 L CA -0.485 54.389 54.840 0.057 0.000 0.824 118 L CB -0.003 42.094 42.059 0.063 0.000 1.175 118 L HN 0.496 nan 8.230 nan 0.000 0.503 119 H N -0.470 118.607 119.070 0.012 0.000 2.525 119 H HA 0.356 4.912 4.556 -0.000 0.000 0.340 119 H C -2.448 172.888 175.328 0.013 0.000 1.168 119 H CA -1.799 54.255 56.048 0.010 0.000 1.247 119 H CB 1.800 31.560 29.762 -0.003 0.000 1.568 119 H HN 0.238 nan 8.280 nan 0.000 0.536 120 P HA 0.004 nan 4.420 nan 0.000 0.267 120 P C -2.585 174.762 177.300 0.079 0.000 1.200 120 P CA -0.776 62.263 63.100 -0.103 0.000 0.772 120 P CB 0.095 31.655 31.700 -0.234 0.000 0.855 121 P HA 0.026 nan 4.420 nan 0.000 0.266 121 P C -0.519 176.809 177.300 0.047 0.000 1.215 121 P CA 0.351 63.483 63.100 0.054 0.000 0.763 121 P CB 0.493 32.215 31.700 0.035 0.000 0.806 122 R N 2.825 123.369 120.500 0.074 0.000 2.404 122 R HA 0.336 4.676 4.340 -0.000 0.000 0.315 122 R C 1.461 177.776 176.300 0.026 0.000 1.032 122 R CA 0.679 56.811 56.100 0.053 0.000 0.992 122 R CB -0.426 29.893 30.300 0.031 0.000 0.959 122 R HN 0.838 nan 8.270 nan 0.000 0.428 123 G N 1.620 110.428 108.800 0.014 0.000 2.175 123 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.244 123 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.244 123 G C 0.497 175.397 174.900 0.000 0.000 0.982 123 G CA -0.232 44.873 45.100 0.008 0.000 0.641 123 G HN 1.188 nan 8.290 nan 0.000 0.527 124 G N -0.475 108.309 108.800 -0.026 0.000 2.819 124 G HA2 0.238 4.198 3.960 -0.000 0.000 0.682 124 G HA3 0.238 4.198 3.960 -0.000 0.000 0.682 124 G C -0.102 174.799 174.900 0.002 0.000 1.481 124 G CA 0.473 45.526 45.100 -0.079 0.000 0.904 124 G HN 2.144 nan 8.290 nan 0.000 0.563 125 H N -0.916 118.174 119.070 0.032 0.000 2.570 125 H HA 0.615 5.171 4.556 -0.000 0.000 0.342 125 H C -0.022 175.325 175.328 0.032 0.000 1.245 125 H CA -0.367 55.703 56.048 0.037 0.000 1.318 125 H CB 1.474 31.263 29.762 0.044 0.000 1.694 125 H HN 0.318 nan 8.280 nan 0.000 0.592 126 D N 0.279 120.798 120.400 0.198 0.000 2.348 126 D HA 0.151 4.791 4.640 -0.000 0.000 0.248 126 D C 0.778 177.112 176.300 0.057 0.000 1.142 126 D CA 1.240 55.294 54.000 0.090 0.000 0.904 126 D CB -0.415 40.400 40.800 0.025 0.000 0.901 126 D HN 0.834 nan 8.370 nan 0.000 0.523 127 G N 0.073 108.913 108.800 0.068 0.000 2.785 127 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.686 127 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.686 127 G C 0.219 175.017 174.900 -0.169 0.000 1.155 127 G CA -0.380 44.725 45.100 0.009 0.000 0.760 127 G HN 0.299 nan 8.290 nan 0.000 0.624 128 V N -1.696 118.138 119.914 -0.134 0.000 3.063 128 V HA 0.550 4.670 4.120 -0.000 0.000 0.379 128 V C 1.102 177.115 176.094 -0.135 0.000 1.310 128 V CA 0.641 62.851 62.300 -0.150 0.000 1.333 128 V CB -0.056 31.712 31.823 -0.092 0.000 1.331 128 V HN 0.706 nan 8.190 nan 0.000 0.527 129 K N -0.571 119.728 120.400 -0.168 0.000 2.481 129 K HA 0.366 4.686 4.320 -0.000 0.000 0.210 129 K C -0.217 175.977 176.600 -0.677 0.000 1.161 129 K CA -0.171 55.902 56.287 -0.356 0.000 1.023 129 K CB 0.693 32.991 32.500 -0.336 0.000 0.971 129 K HN 0.577 nan 8.250 nan 0.000 0.577 130 H N 0.189 119.211 119.070 -0.082 0.000 2.895 130 H HA 0.275 4.831 4.556 -0.000 0.000 0.373 130 H C -2.630 172.637 175.328 -0.103 0.000 1.174 130 H CA -1.902 54.096 56.048 -0.083 0.000 1.144 130 H CB 2.148 31.869 29.762 -0.068 0.000 1.793 130 H HN -0.133 nan 8.280 nan 0.000 0.551 131 P HA 0.036 nan 4.420 nan 0.000 0.302 131 P C 0.897 178.138 177.300 -0.099 0.000 1.301 131 P CA -0.344 62.720 63.100 -0.061 0.000 0.745 131 P CB 1.337 33.002 31.700 -0.060 0.000 1.331 132 V N -0.009 119.791 119.914 -0.189 0.000 2.379 132 V HA -0.143 3.977 4.120 -0.000 0.000 0.245 132 V C 2.392 178.383 176.094 -0.170 0.000 1.044 132 V CA 1.847 63.987 62.300 -0.266 0.000 1.036 132 V CB -1.264 30.282 31.823 -0.461 0.000 0.664 132 V HN 0.511 nan 8.190 nan 0.000 0.453 133 K N 0.080 120.401 120.400 -0.131 0.000 2.442 133 K HA -0.102 4.218 4.320 -0.000 0.000 0.198 133 K C 1.413 177.967 176.600 -0.077 0.000 1.042 133 K CA 0.944 57.175 56.287 -0.094 0.000 0.958 133 K CB -0.033 32.424 32.500 -0.072 0.000 0.766 133 K HN 0.570 nan 8.250 nan 0.000 0.474 134 E N -0.652 119.505 120.200 -0.071 0.000 2.501 134 E HA 0.080 4.430 4.350 -0.000 0.000 0.201 134 E C 0.504 177.038 176.600 -0.110 0.000 1.016 134 E CA 0.096 56.446 56.400 -0.083 0.000 0.920 134 E CB 1.020 30.688 29.700 -0.053 0.000 1.023 134 E HN 0.401 nan 8.360 nan 0.000 0.474 135 G N 1.211 109.957 108.800 -0.090 0.000 2.157 135 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.248 135 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.248 135 G C 0.578 175.447 174.900 -0.052 0.000 0.979 135 G CA -0.142 44.909 45.100 -0.081 0.000 0.650 135 G HN 0.471 nan 8.290 nan 0.000 0.529 136 G N -1.121 107.661 108.800 -0.029 0.000 2.582 136 G HA2 0.498 4.458 3.960 -0.000 0.000 0.232 136 G HA3 0.498 4.458 3.960 -0.000 0.000 0.232 136 G C 0.556 175.416 174.900 -0.066 0.000 1.458 136 G CA 0.908 46.010 45.100 0.003 0.000 1.062 136 G HN 0.618 nan 8.290 nan 0.000 0.566 137 Q N -1.795 117.954 119.800 -0.084 0.000 2.113 137 Q HA 0.307 4.647 4.340 -0.000 0.000 0.225 137 Q C 0.043 176.053 176.000 0.017 0.000 0.786 137 Q CA -0.072 55.698 55.803 -0.055 0.000 0.989 137 Q CB 0.169 28.831 28.738 -0.126 0.000 1.174 137 Q HN 0.415 nan 8.270 nan 0.000 0.470 138 L N 0.125 121.320 121.223 -0.046 0.000 2.350 138 L HA 0.819 5.159 4.340 -0.000 0.000 0.275 138 L C 0.811 177.668 176.870 -0.022 0.000 1.099 138 L CA -0.011 54.816 54.840 -0.022 0.000 0.808 138 L CB 1.186 43.191 42.059 -0.090 0.000 1.149 138 L HN 0.243 nan 8.230 nan 0.000 0.442 139 G N 1.744 110.544 108.800 0.001 0.000 2.447 139 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.220 139 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.220 139 G C -1.012 173.549 174.900 -0.565 0.000 1.261 139 G CA -0.643 44.381 45.100 -0.126 0.000 1.000 139 G HN 0.711 nan 8.290 nan 0.000 0.515 140 K N 0.258 120.175 120.400 -0.804 0.000 2.237 140 K HA 0.573 4.893 4.320 -0.000 0.000 0.270 140 K C 0.129 176.522 176.600 -0.346 0.000 1.015 140 K CA -0.350 55.242 56.287 -1.158 0.000 0.949 140 K CB 0.227 32.400 32.500 -0.545 0.000 0.976 140 K HN 0.654 nan 8.250 nan 0.000 0.472 141 H N 0.614 119.373 119.070 -0.517 0.000 2.908 141 H HA 0.186 4.742 4.556 -0.000 0.000 0.350 141 H C -0.743 174.500 175.328 -0.141 0.000 1.217 141 H CA -1.231 54.662 56.048 -0.258 0.000 1.168 141 H CB 1.500 31.138 29.762 -0.207 0.000 1.891 141 H HN 0.632 nan 8.280 nan 0.000 0.566 142 D N 0.142 120.567 120.400 0.042 0.000 2.360 142 D HA 0.010 4.650 4.640 -0.000 0.000 0.242 142 D C 0.818 177.150 176.300 0.054 0.000 1.184 142 D CA 0.176 54.194 54.000 0.030 0.000 0.930 142 D CB 1.237 42.045 40.800 0.014 0.000 1.161 142 D HN 0.492 nan 8.370 nan 0.000 0.447 143 T N 0.229 114.814 114.554 0.051 0.000 2.962 143 T HA -0.143 4.207 4.350 -0.000 0.000 0.270 143 T C 1.575 176.300 174.700 0.043 0.000 1.088 143 T CA 0.988 63.121 62.100 0.055 0.000 1.127 143 T CB 0.119 69.018 68.868 0.052 0.000 0.883 143 T HN 0.475 nan 8.240 nan 0.000 0.493 144 E N 0.476 120.698 120.200 0.037 0.000 2.140 144 E HA 0.021 4.371 4.350 -0.000 0.000 0.191 144 E C 2.454 179.079 176.600 0.040 0.000 0.973 144 E CA 0.686 57.105 56.400 0.032 0.000 0.829 144 E CB -0.353 29.360 29.700 0.022 0.000 0.781 144 E HN 0.435 nan 8.360 nan 0.000 0.466 145 G N 1.948 110.778 108.800 0.051 0.000 2.418 145 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.217 145 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.217 145 G C 1.586 176.569 174.900 0.138 0.000 1.158 145 G CA 0.515 45.667 45.100 0.087 0.000 0.771 145 G HN 0.259 nan 8.290 nan 0.000 0.545 146 I N 1.450 122.074 120.570 0.090 0.000 2.315 146 I HA -0.076 4.094 4.170 -0.000 0.000 0.248 146 I C 2.052 178.171 176.117 0.004 0.000 1.117 146 I CA 1.258 62.553 61.300 -0.009 0.000 1.404 146 I CB -0.612 37.368 38.000 -0.034 0.000 1.071 146 I HN 0.086 nan 8.210 nan 0.000 0.419 147 D N 0.851 121.266 120.400 0.025 0.000 2.117 147 D HA -0.180 4.460 4.640 -0.000 0.000 0.197 147 D C 1.810 178.125 176.300 0.025 0.000 0.987 147 D CA 1.149 55.162 54.000 0.022 0.000 0.829 147 D CB -0.216 40.598 40.800 0.024 0.000 0.961 147 D HN 0.350 nan 8.370 nan 0.000 0.460 148 D N 0.017 120.438 120.400 0.036 0.000 2.123 148 D HA -0.139 4.501 4.640 -0.000 0.000 0.196 148 D C 2.139 178.465 176.300 0.044 0.000 0.992 148 D CA 0.481 54.505 54.000 0.039 0.000 0.833 148 D CB -0.220 40.609 40.800 0.047 0.000 0.954 148 D HN 0.153 nan 8.370 nan 0.000 0.455 149 L N 1.021 122.273 121.223 0.048 0.000 1.988 149 L HA -0.085 4.255 4.340 -0.000 0.000 0.207 149 L C 2.417 179.307 176.870 0.033 0.000 1.071 149 L CA 1.325 56.193 54.840 0.048 0.000 0.744 149 L CB -0.865 41.206 42.059 0.020 0.000 0.893 149 L HN -0.029 nan 8.230 nan 0.000 0.433 150 L N -0.584 120.646 121.223 0.012 0.000 2.043 150 L HA -0.279 4.060 4.340 -0.000 0.000 0.212 150 L C 2.492 179.372 176.870 0.017 0.000 1.075 150 L CA 1.799 56.646 54.840 0.012 0.000 0.752 150 L CB -0.668 41.392 42.059 0.002 0.000 0.891 150 L HN 0.414 nan 8.230 nan 0.000 0.432 151 E N -0.313 119.897 120.200 0.017 0.000 2.158 151 E HA -0.113 4.237 4.350 -0.000 0.000 0.191 151 E C 2.276 178.886 176.600 0.016 0.000 0.982 151 E CA 0.812 57.219 56.400 0.013 0.000 0.823 151 E CB -0.057 29.650 29.700 0.011 0.000 0.766 151 E HN 0.490 nan 8.360 nan 0.000 0.468 152 A N 0.804 123.641 122.820 0.029 0.000 2.015 152 A HA -0.082 4.238 4.320 -0.000 0.000 0.219 152 A C 1.907 179.523 177.584 0.053 0.000 1.163 152 A CA 0.978 53.037 52.037 0.037 0.000 0.646 152 A CB -0.176 18.854 19.000 0.050 0.000 0.806 152 A HN 0.138 nan 8.150 nan 0.000 0.448 153 M N -0.154 119.482 119.600 0.060 0.000 2.475 153 M HA 0.129 4.609 4.480 -0.000 0.000 0.261 153 M C 0.998 177.336 176.300 0.063 0.000 1.177 153 M CA -0.265 55.090 55.300 0.092 0.000 0.979 153 M CB -0.051 32.601 32.600 0.087 0.000 1.482 153 M HN 0.410 nan 8.290 nan 0.000 0.484 154 R N 0.000 120.512 120.500 0.019 0.000 2.786 154 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 154 R CA 0.000 56.095 56.100 -0.008 0.000 0.921 154 R CB 0.000 30.287 30.300 -0.022 0.000 0.687 154 R HN 0.000 nan 8.270 nan 0.000 0.535