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 3ccr_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 0.000 176.168 176.300 -0.219 0.000 1.140 1 M CA 0.000 55.153 55.300 -0.245 0.000 0.988 1 M CB 0.000 32.495 32.600 -0.175 0.000 1.302 2 H N 1.667 120.718 119.070 -0.031 0.000 2.570 2 H HA 0.886 5.442 4.556 -0.000 0.000 0.342 2 H C -0.084 175.248 175.328 0.006 0.000 1.245 2 H CA -0.464 55.605 56.048 0.036 0.000 1.318 2 H CB 1.784 31.615 29.762 0.115 0.000 1.694 2 H HN 0.712 nan 8.280 nan 0.000 0.592 3 A N 2.135 125.082 122.820 0.212 0.000 2.340 3 A HA 0.332 4.652 4.320 -0.000 0.000 0.297 3 A C -1.004 176.649 177.584 0.114 0.000 1.195 3 A CA -0.583 51.513 52.037 0.100 0.000 0.769 3 A CB 0.407 19.441 19.000 0.056 0.000 1.163 3 A HN 0.452 nan 8.150 nan 0.000 0.472 4 L N 2.772 124.039 121.223 0.073 0.000 2.350 4 L HA 0.563 4.903 4.340 -0.000 0.000 0.275 4 L C -0.808 176.099 176.870 0.062 0.000 1.099 4 L CA -0.301 54.582 54.840 0.071 0.000 0.808 4 L CB 1.626 43.697 42.059 0.020 0.000 1.149 4 L HN 0.457 nan 8.230 nan 0.000 0.442 5 V N 3.685 123.641 119.914 0.071 0.000 2.509 5 V HA 0.169 4.289 4.120 -0.000 0.000 0.289 5 V C -0.058 176.083 176.094 0.077 0.000 1.026 5 V CA -0.705 61.634 62.300 0.065 0.000 0.872 5 V CB 1.635 33.478 31.823 0.033 0.000 1.017 5 V HN 0.777 nan 8.190 nan 0.000 0.436 6 Q N 3.670 123.523 119.800 0.089 0.000 2.274 6 Q HA 0.312 4.652 4.340 -0.000 0.000 0.280 6 Q C 0.084 176.136 176.000 0.088 0.000 1.047 6 Q CA 0.391 56.247 55.803 0.089 0.000 0.907 6 Q CB 0.768 29.550 28.738 0.073 0.000 1.171 6 Q HN 0.803 nan 8.270 nan 0.000 0.381 7 L N 3.075 124.349 121.223 0.086 0.000 2.840 7 L HA 0.330 4.670 4.340 -0.000 0.000 0.249 7 L C 0.332 177.246 176.870 0.075 0.000 1.119 7 L CA -0.031 54.847 54.840 0.064 0.000 0.930 7 L CB 0.444 42.495 42.059 -0.014 0.000 1.295 7 L HN 0.521 nan 8.230 nan 0.000 0.534 8 R N 0.399 120.971 120.500 0.121 0.000 2.445 8 R HA 0.484 4.824 4.340 -0.000 0.000 0.308 8 R C 0.280 176.657 176.300 0.128 0.000 0.961 8 R CA -0.411 55.785 56.100 0.160 0.000 0.862 8 R CB 1.892 32.378 30.300 0.310 0.000 1.144 8 R HN -0.016 nan 8.270 nan 0.000 0.447 9 G N 0.795 109.649 108.800 0.091 0.000 2.647 9 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.271 9 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.271 9 G C 0.663 175.562 174.900 -0.001 0.000 1.300 9 G CA -0.159 44.967 45.100 0.044 0.000 0.997 9 G HN 0.851 nan 8.290 nan 0.000 0.533 10 E N -1.775 118.412 120.200 -0.022 0.000 2.250 10 E HA 0.012 4.362 4.350 -0.000 0.000 0.192 10 E C 0.674 177.236 176.600 -0.063 0.000 0.986 10 E CA -0.089 56.271 56.400 -0.067 0.000 0.849 10 E CB -0.131 29.541 29.700 -0.048 0.000 0.797 10 E HN 0.146 nan 8.360 nan 0.000 0.482 11 V N 3.213 123.112 119.914 -0.024 0.000 2.557 11 V HA -0.096 4.024 4.120 -0.000 0.000 0.301 11 V C 0.362 176.449 176.094 -0.011 0.000 1.026 11 V CA 0.511 62.801 62.300 -0.017 0.000 1.137 11 V CB -0.142 31.681 31.823 -0.000 0.000 0.917 11 V HN 0.490 nan 8.190 nan 0.000 0.484 12 N N 0.730 119.415 118.700 -0.024 0.000 2.972 12 N HA -0.218 4.522 4.740 -0.000 0.000 0.225 12 N C 0.244 175.742 175.510 -0.020 0.000 0.883 12 N CA 1.593 54.633 53.050 -0.015 0.000 1.010 12 N CB -0.766 37.736 38.487 0.025 0.000 1.052 12 N HN 0.836 nan 8.380 nan 0.000 0.598 13 M N 2.722 122.275 119.600 -0.078 0.000 2.246 13 M HA 0.018 4.498 4.480 -0.000 0.000 0.350 13 M C 0.426 176.645 176.300 -0.135 0.000 1.406 13 M CA 0.118 55.290 55.300 -0.213 0.000 1.089 13 M CB 0.344 32.688 32.600 -0.426 0.000 1.782 13 M HN 0.049 nan 8.290 nan 0.000 0.457 14 H N 4.205 123.167 119.070 -0.180 0.000 3.115 14 H HA -0.064 4.492 4.556 -0.000 0.000 0.324 14 H C 0.935 176.185 175.328 -0.131 0.000 1.007 14 H CA 0.772 56.760 56.048 -0.101 0.000 1.385 14 H CB 0.734 30.470 29.762 -0.043 0.000 1.351 14 H HN 0.841 nan 8.280 nan 0.000 0.592 15 T N 2.424 116.973 114.554 -0.009 0.000 2.652 15 T HA -0.212 4.138 4.350 -0.000 0.000 0.267 15 T C 1.595 176.281 174.700 -0.024 0.000 1.039 15 T CA 1.705 63.785 62.100 -0.034 0.000 1.153 15 T CB -0.252 68.595 68.868 -0.035 0.000 0.863 15 T HN 0.748 nan 8.240 nan 0.000 0.428 16 D N 1.091 121.499 120.400 0.013 0.000 2.311 16 D HA -0.091 4.549 4.640 -0.000 0.000 0.212 16 D C 1.802 178.085 176.300 -0.028 0.000 0.972 16 D CA 0.777 54.776 54.000 -0.003 0.000 0.887 16 D CB -0.603 40.206 40.800 0.016 0.000 0.915 16 D HN 0.444 nan 8.370 nan 0.000 0.497 17 I N -0.315 120.229 120.570 -0.044 0.000 2.494 17 I HA -0.117 4.053 4.170 -0.000 0.000 0.250 17 I C 2.682 178.723 176.117 -0.128 0.000 1.112 17 I CA 0.411 61.659 61.300 -0.086 0.000 1.438 17 I CB -0.311 37.609 38.000 -0.133 0.000 1.111 17 I HN 0.026 nan 8.210 nan 0.000 0.431 18 Q N 0.946 120.655 119.800 -0.151 0.000 2.224 18 Q HA -0.210 4.130 4.340 -0.000 0.000 0.203 18 Q C 1.488 177.413 176.000 -0.125 0.000 0.970 18 Q CA 1.387 57.097 55.803 -0.154 0.000 0.865 18 Q CB 0.168 28.820 28.738 -0.145 0.000 0.922 18 Q HN 0.431 nan 8.270 nan 0.000 0.445 19 D N -0.450 119.895 120.400 -0.093 0.000 2.123 19 D HA -0.095 4.545 4.640 -0.000 0.000 0.200 19 D C 1.717 177.967 176.300 -0.084 0.000 0.976 19 D CA 1.480 55.434 54.000 -0.077 0.000 0.831 19 D CB -0.113 40.656 40.800 -0.051 0.000 0.974 19 D HN 0.225 nan 8.370 nan 0.000 0.469 20 T N 1.410 115.919 114.554 -0.076 0.000 2.746 20 T HA -0.064 4.286 4.350 -0.000 0.000 0.267 20 T C 2.216 176.866 174.700 -0.083 0.000 1.039 20 T CA 0.428 62.487 62.100 -0.068 0.000 1.142 20 T CB -0.227 68.609 68.868 -0.053 0.000 0.866 20 T HN 0.109 nan 8.240 nan 0.000 0.444 21 L N 0.636 121.796 121.223 -0.105 0.000 2.046 21 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 21 L C 2.764 179.508 176.870 -0.210 0.000 1.077 21 L CA 1.553 56.317 54.840 -0.127 0.000 0.747 21 L CB -0.479 41.500 42.059 -0.132 0.000 0.896 21 L HN 0.373 nan 8.230 nan 0.000 0.432 22 E N -0.457 119.581 120.200 -0.271 0.000 2.077 22 E HA -0.261 4.089 4.350 -0.000 0.000 0.193 22 E C 2.256 178.717 176.600 -0.232 0.000 0.989 22 E CA 1.294 57.427 56.400 -0.445 0.000 0.800 22 E CB -0.104 29.428 29.700 -0.279 0.000 0.746 22 E HN 0.473 nan 8.360 nan 0.000 0.452 23 M N 0.279 119.809 119.600 -0.116 0.000 2.213 23 M HA -0.128 4.352 4.480 -0.000 0.000 0.263 23 M C 1.446 177.733 176.300 -0.022 0.000 1.062 23 M CA 1.070 56.339 55.300 -0.052 0.000 1.105 23 M CB 0.063 32.632 32.600 -0.052 0.000 1.385 23 M HN 0.068 nan 8.290 nan 0.000 0.417 24 L N 0.772 121.975 121.223 -0.033 0.000 2.715 24 L HA 0.053 4.393 4.340 -0.000 0.000 0.238 24 L C 0.166 177.040 176.870 0.006 0.000 1.212 24 L CA -0.280 54.576 54.840 0.027 0.000 1.017 24 L CB -0.849 41.225 42.059 0.026 0.000 1.269 24 L HN 0.396 nan 8.230 nan 0.000 0.452 25 N N 1.272 119.966 118.700 -0.010 0.000 2.708 25 N HA -0.239 4.501 4.740 -0.000 0.000 0.249 25 N C -0.191 175.345 175.510 0.043 0.000 1.097 25 N CA 1.037 54.116 53.050 0.049 0.000 0.710 25 N CB -0.863 37.675 38.487 0.086 0.000 1.032 25 N HN 0.464 nan 8.380 nan 0.000 0.551 26 I N -0.035 120.451 120.570 -0.141 0.000 2.439 26 I HA 0.210 4.380 4.170 -0.000 0.000 0.285 26 I C 0.172 176.117 176.117 -0.286 0.000 1.021 26 I CA -0.591 60.681 61.300 -0.046 0.000 1.091 26 I CB 0.825 38.834 38.000 0.014 0.000 1.242 26 I HN -0.012 nan 8.210 nan 0.000 0.439 27 H N 5.346 124.372 119.070 -0.074 0.000 2.893 27 H HA 0.433 4.989 4.556 -0.000 0.000 0.270 27 H C -0.817 174.149 175.328 -0.604 0.000 1.095 27 H CA -0.228 55.627 56.048 -0.322 0.000 1.186 27 H CB 0.241 29.752 29.762 -0.420 0.000 1.562 27 H HN 0.441 nan 8.280 nan 0.000 0.536 28 H N -0.629 118.373 119.070 -0.114 0.000 2.961 28 H HA 0.257 4.813 4.556 -0.000 0.000 0.371 28 H C -0.401 174.783 175.328 -0.240 0.000 1.190 28 H CA -0.990 54.859 56.048 -0.332 0.000 1.138 28 H CB 1.556 30.848 29.762 -0.784 0.000 1.816 28 H HN -0.121 nan 8.280 nan 0.000 0.551 29 V N 2.781 122.696 119.914 0.001 0.000 2.763 29 V HA -0.085 4.035 4.120 -0.000 0.000 0.306 29 V C 0.770 176.883 176.094 0.033 0.000 1.059 29 V CA 0.397 62.712 62.300 0.026 0.000 1.138 29 V CB 0.120 31.962 31.823 0.032 0.000 0.940 29 V HN 0.898 nan 8.190 nan 0.000 0.489 30 N N 0.468 119.223 118.700 0.092 0.000 2.965 30 N HA -0.181 4.559 4.740 -0.000 0.000 0.232 30 N C 0.175 175.822 175.510 0.228 0.000 0.913 30 N CA 1.258 54.387 53.050 0.131 0.000 0.981 30 N CB -1.468 37.080 38.487 0.101 0.000 1.077 30 N HN 0.920 nan 8.380 nan 0.000 0.589 31 H N -0.651 118.468 119.070 0.082 0.000 2.551 31 H HA 0.481 5.037 4.556 -0.000 0.000 0.358 31 H C 0.153 175.512 175.328 0.050 0.000 1.151 31 H CA 0.129 56.223 56.048 0.076 0.000 1.374 31 H CB 1.525 31.349 29.762 0.103 0.000 1.473 31 H HN 0.315 nan 8.280 nan 0.000 0.574 32 C N 2.373 121.737 119.300 0.106 0.000 2.898 32 C HA 0.568 5.028 4.460 -0.000 0.000 0.304 32 C C -0.300 174.701 174.990 0.018 0.000 1.237 32 C CA -0.156 58.895 59.018 0.056 0.000 1.529 32 C CB 1.612 29.375 27.740 0.038 0.000 2.021 32 C HN 0.834 nan 8.230 nan 0.000 0.474 33 T N 3.592 118.155 114.554 0.016 0.000 2.903 33 T HA 0.606 4.956 4.350 -0.000 0.000 0.299 33 T C -1.427 173.262 174.700 -0.018 0.000 1.093 33 T CA -0.461 61.636 62.100 -0.005 0.000 1.002 33 T CB 1.053 69.923 68.868 0.003 0.000 1.127 33 T HN 0.695 nan 8.240 nan 0.000 0.488 34 L N 3.726 124.923 121.223 -0.044 0.000 2.264 34 L HA 0.669 5.009 4.340 -0.000 0.000 0.287 34 L C -0.103 176.684 176.870 -0.138 0.000 1.039 34 L CA -0.982 53.817 54.840 -0.068 0.000 0.829 34 L CB 1.164 43.180 42.059 -0.072 0.000 1.211 34 L HN 0.306 nan 8.230 nan 0.000 0.427 35 V N 5.863 125.679 119.914 -0.164 0.000 2.459 35 V HA 0.602 4.722 4.120 -0.000 0.000 0.295 35 V C -2.288 173.580 176.094 -0.377 0.000 1.029 35 V CA -2.065 60.010 62.300 -0.375 0.000 0.874 35 V CB 2.463 34.105 31.823 -0.302 0.000 0.985 35 V HN 0.442 nan 8.190 nan 0.000 0.438 36 P HA 0.247 nan 4.420 nan 0.000 0.273 36 P C -1.037 176.141 177.300 -0.203 0.000 1.250 36 P CA -0.111 62.793 63.100 -0.327 0.000 0.793 36 P CB 0.397 31.930 31.700 -0.278 0.000 1.011 37 E N 0.389 120.519 120.200 -0.116 0.000 2.167 37 E HA 0.241 4.591 4.350 -0.000 0.000 0.247 37 E C -0.592 176.027 176.600 0.032 0.000 0.961 37 E CA -0.254 56.124 56.400 -0.037 0.000 0.797 37 E CB 0.221 29.851 29.700 -0.118 0.000 1.182 37 E HN 0.401 nan 8.360 nan 0.000 0.437 38 T N -0.166 114.455 114.554 0.112 0.000 2.942 38 T HA 0.146 4.496 4.350 -0.000 0.000 0.289 38 T C 0.669 175.428 174.700 0.097 0.000 1.044 38 T CA -0.890 61.279 62.100 0.115 0.000 1.023 38 T CB 1.652 70.628 68.868 0.180 0.000 1.123 38 T HN 0.071 nan 8.240 nan 0.000 0.512 39 D N 0.934 121.369 120.400 0.058 0.000 2.116 39 D HA -0.119 4.521 4.640 -0.000 0.000 0.193 39 D C 2.198 178.514 176.300 0.028 0.000 0.998 39 D CA 1.743 55.766 54.000 0.037 0.000 0.836 39 D CB -0.433 40.379 40.800 0.020 0.000 0.951 39 D HN 0.636 nan 8.370 nan 0.000 0.449 40 A N -0.128 122.698 122.820 0.010 0.000 1.841 40 A HA -0.173 4.147 4.320 -0.000 0.000 0.214 40 A C 2.190 179.754 177.584 -0.034 0.000 1.195 40 A CA 1.049 53.057 52.037 -0.047 0.000 0.611 40 A CB -1.331 17.597 19.000 -0.120 0.000 0.835 40 A HN 0.293 nan 8.150 nan 0.000 0.443 41 Y N -0.471 119.820 120.300 -0.015 0.000 2.365 41 Y HA -0.225 4.325 4.550 -0.000 0.000 0.287 41 Y C 2.722 178.604 175.900 -0.029 0.000 1.162 41 Y CA 1.640 59.727 58.100 -0.021 0.000 1.260 41 Y CB -0.062 38.391 38.460 -0.012 0.000 0.976 41 Y HN 0.280 nan 8.280 nan 0.000 0.548 42 R N -0.470 120.112 120.500 0.137 0.000 2.062 42 R HA -0.069 4.271 4.340 -0.000 0.000 0.226 42 R C 2.607 178.913 176.300 0.010 0.000 1.125 42 R CA 1.020 57.161 56.100 0.068 0.000 0.966 42 R CB -0.690 29.654 30.300 0.074 0.000 0.861 42 R HN 0.370 nan 8.270 nan 0.000 0.433 43 G N 0.817 109.621 108.800 0.007 0.000 2.469 43 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.220 43 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.220 43 G C 1.383 176.265 174.900 -0.030 0.000 1.136 43 G CA 1.023 46.115 45.100 -0.014 0.000 0.759 43 G HN 0.215 nan 8.290 nan 0.000 0.562 44 M N 0.439 120.023 119.600 -0.028 0.000 2.059 44 M HA -0.077 4.403 4.480 -0.000 0.000 0.259 44 M C 2.901 179.162 176.300 -0.066 0.000 1.072 44 M CA 1.840 57.118 55.300 -0.036 0.000 1.117 44 M CB -0.750 31.840 32.600 -0.017 0.000 1.320 44 M HN 0.206 nan 8.290 nan 0.000 0.408 45 V N -1.050 118.798 119.914 -0.111 0.000 2.688 45 V HA -0.174 3.946 4.120 -0.000 0.000 0.256 45 V C 2.229 178.150 176.094 -0.288 0.000 1.084 45 V CA 1.867 64.002 62.300 -0.275 0.000 1.103 45 V CB -1.639 29.872 31.823 -0.520 0.000 0.688 45 V HN 0.413 nan 8.190 nan 0.000 0.480 46 A N 0.091 122.813 122.820 -0.163 0.000 1.968 46 A HA -0.067 4.253 4.320 -0.000 0.000 0.217 46 A C 2.381 179.945 177.584 -0.034 0.000 1.169 46 A CA 1.647 53.635 52.037 -0.081 0.000 0.638 46 A CB -0.489 18.489 19.000 -0.036 0.000 0.812 46 A HN 0.608 nan 8.150 nan 0.000 0.446 47 K N -0.290 120.091 120.400 -0.032 0.000 2.296 47 K HA 0.052 4.372 4.320 -0.000 0.000 0.200 47 K C 0.936 177.563 176.600 0.045 0.000 1.048 47 K CA 0.958 57.244 56.287 -0.001 0.000 0.966 47 K CB 0.071 32.562 32.500 -0.014 0.000 0.754 47 K HN 0.263 nan 8.250 nan 0.000 0.466 48 V N 1.725 121.652 119.914 0.022 0.000 3.649 48 V HA -0.096 4.024 4.120 -0.000 0.000 0.275 48 V C 1.805 177.971 176.094 0.119 0.000 1.281 48 V CA 0.355 62.708 62.300 0.088 0.000 1.143 48 V CB -0.355 31.472 31.823 0.007 0.000 0.892 48 V HN 0.432 nan 8.190 nan 0.000 0.441 49 N N 2.017 120.751 118.700 0.057 0.000 2.112 49 N HA -0.288 4.452 4.740 -0.000 0.000 0.200 49 N C 1.282 176.833 175.510 0.069 0.000 1.011 49 N CA 2.509 55.621 53.050 0.104 0.000 0.891 49 N CB -0.046 38.490 38.487 0.081 0.000 1.060 49 N HN 0.573 nan 8.380 nan 0.000 0.478 50 D N -1.320 119.036 120.400 -0.074 0.000 2.317 50 D HA -0.070 4.570 4.640 -0.000 0.000 0.211 50 D C 0.614 176.610 176.300 -0.507 0.000 0.966 50 D CA 0.560 54.354 54.000 -0.343 0.000 0.876 50 D CB -0.126 40.327 40.800 -0.579 0.000 0.927 50 D HN 0.411 nan 8.370 nan 0.000 0.519 51 F N 0.510 120.470 119.950 0.017 0.000 2.654 51 F HA 0.229 4.756 4.527 -0.000 0.000 0.303 51 F C 0.489 176.302 175.800 0.021 0.000 1.099 51 F CA -0.368 57.638 58.000 0.009 0.000 1.270 51 F CB 0.888 39.890 39.000 0.002 0.000 1.024 51 F HN -0.279 nan 8.300 nan 0.000 0.548 52 V N -0.220 119.797 119.914 0.173 0.000 3.158 52 V HA 0.896 5.016 4.120 -0.000 0.000 0.311 52 V C -1.371 174.826 176.094 0.173 0.000 1.181 52 V CA -0.994 61.402 62.300 0.160 0.000 1.054 52 V CB 2.170 34.087 31.823 0.157 0.000 1.085 52 V HN -0.077 nan 8.190 nan 0.000 0.446 53 A N 2.821 125.729 122.820 0.147 0.000 2.353 53 A HA 0.901 5.221 4.320 -0.000 0.000 0.299 53 A C -1.121 176.507 177.584 0.072 0.000 1.089 53 A CA -0.368 51.699 52.037 0.050 0.000 0.736 53 A CB 0.869 19.788 19.000 -0.135 0.000 1.195 53 A HN 1.468 nan 8.150 nan 0.000 0.447 54 F N 0.755 120.653 119.950 -0.087 0.000 2.664 54 F HA 0.980 5.507 4.527 -0.000 0.000 0.317 54 F C 0.181 175.944 175.800 -0.062 0.000 1.108 54 F CA -0.320 57.620 58.000 -0.100 0.000 0.957 54 F CB 1.367 40.296 39.000 -0.119 0.000 1.365 54 F HN 1.245 nan 8.300 nan 0.000 0.475 55 G N 0.320 109.188 108.800 0.114 0.000 2.315 55 G HA2 0.331 4.291 3.960 -0.000 0.000 0.294 55 G HA3 0.331 4.291 3.960 -0.000 0.000 0.294 55 G C -2.412 172.672 174.900 0.307 0.000 1.300 55 G CA -0.916 44.259 45.100 0.126 0.000 0.843 55 G HN 1.012 nan 8.290 nan 0.000 0.527 56 E N 1.108 121.458 120.200 0.250 0.000 2.156 56 E HA 0.555 4.905 4.350 -0.000 0.000 0.279 56 E C -2.303 174.333 176.600 0.060 0.000 0.965 56 E CA -2.019 54.460 56.400 0.131 0.000 0.789 56 E CB 2.236 31.974 29.700 0.063 0.000 1.098 56 E HN 0.266 nan 8.360 nan 0.000 0.397 57 P HA 0.076 nan 4.420 nan 0.000 0.284 57 P C -0.663 176.640 177.300 0.005 0.000 1.258 57 P CA -0.543 62.565 63.100 0.014 0.000 0.824 57 P CB 1.352 33.055 31.700 0.006 0.000 1.038 58 S N 0.564 116.269 115.700 0.009 0.000 2.580 58 S HA 0.043 4.513 4.470 -0.000 0.000 0.274 58 S C 1.443 176.049 174.600 0.009 0.000 1.329 58 S CA -0.344 57.863 58.200 0.010 0.000 1.036 58 S CB 0.892 64.101 63.200 0.014 0.000 0.919 58 S HN 0.599 nan 8.310 nan 0.000 0.515 59 Q N 1.360 121.171 119.800 0.018 0.000 2.096 59 Q HA -0.230 4.110 4.340 -0.000 0.000 0.204 59 Q C 1.782 177.796 176.000 0.024 0.000 0.982 59 Q CA 2.128 57.947 55.803 0.026 0.000 0.850 59 Q CB -0.274 28.503 28.738 0.065 0.000 0.901 59 Q HN 0.926 nan 8.270 nan 0.000 0.422 60 E N -0.589 119.626 120.200 0.025 0.000 2.065 60 E HA -0.227 4.123 4.350 -0.000 0.000 0.201 60 E C 2.063 178.670 176.600 0.011 0.000 1.016 60 E CA 1.855 58.267 56.400 0.019 0.000 0.818 60 E CB -0.200 29.510 29.700 0.017 0.000 0.749 60 E HN 0.389 nan 8.360 nan 0.000 0.453 61 T N 1.507 116.066 114.554 0.008 0.000 2.708 61 T HA -0.151 4.199 4.350 -0.000 0.000 0.266 61 T C 1.809 176.507 174.700 -0.003 0.000 1.037 61 T CA 0.973 63.075 62.100 0.002 0.000 1.146 61 T CB -0.309 68.561 68.868 0.003 0.000 0.865 61 T HN 0.026 nan 8.240 nan 0.000 0.435 62 L N 1.419 122.639 121.223 -0.004 0.000 2.127 62 L HA -0.072 4.268 4.340 -0.000 0.000 0.211 62 L C 2.146 179.007 176.870 -0.015 0.000 1.089 62 L CA 1.733 56.565 54.840 -0.014 0.000 0.757 62 L CB -0.625 41.422 42.059 -0.020 0.000 0.899 62 L HN 0.312 nan 8.230 nan 0.000 0.434 63 E N -1.594 118.604 120.200 -0.004 0.000 2.107 63 E HA -0.139 4.211 4.350 -0.000 0.000 0.191 63 E C 1.889 178.484 176.600 -0.007 0.000 0.982 63 E CA 1.477 57.876 56.400 -0.002 0.000 0.809 63 E CB -0.092 29.614 29.700 0.011 0.000 0.756 63 E HN 0.512 nan 8.360 nan 0.000 0.459 64 T N 0.697 115.247 114.554 -0.006 0.000 2.821 64 T HA -0.095 4.255 4.350 -0.000 0.000 0.267 64 T C 2.085 176.774 174.700 -0.018 0.000 1.046 64 T CA 0.726 62.819 62.100 -0.010 0.000 1.139 64 T CB -0.092 68.771 68.868 -0.008 0.000 0.871 64 T HN -0.037 nan 8.240 nan 0.000 0.454 65 V N 1.448 121.350 119.914 -0.019 0.000 2.270 65 V HA -0.068 4.052 4.120 -0.000 0.000 0.245 65 V C 2.510 178.581 176.094 -0.038 0.000 1.043 65 V CA 1.360 63.645 62.300 -0.025 0.000 1.014 65 V CB -0.624 31.186 31.823 -0.021 0.000 0.645 65 V HN 0.418 nan 8.190 nan 0.000 0.447 66 L N -0.020 121.179 121.223 -0.041 0.000 2.081 66 L HA -0.237 4.103 4.340 -0.000 0.000 0.212 66 L C 2.686 179.517 176.870 -0.064 0.000 1.080 66 L CA 1.608 56.414 54.840 -0.057 0.000 0.754 66 L CB -0.740 41.290 42.059 -0.049 0.000 0.893 66 L HN 0.406 nan 8.230 nan 0.000 0.433 67 A N -0.976 121.818 122.820 -0.043 0.000 1.877 67 A HA -0.251 4.069 4.320 -0.000 0.000 0.216 67 A C 2.407 179.959 177.584 -0.054 0.000 1.186 67 A CA 2.568 54.581 52.037 -0.040 0.000 0.620 67 A CB -0.820 18.168 19.000 -0.021 0.000 0.822 67 A HN 0.421 nan 8.150 nan 0.000 0.443 68 T N -1.722 112.803 114.554 -0.048 0.000 2.739 68 T HA -0.027 4.323 4.350 -0.000 0.000 0.249 68 T C 1.710 176.375 174.700 -0.058 0.000 1.050 68 T CA 0.882 62.953 62.100 -0.048 0.000 1.165 68 T CB -0.170 68.675 68.868 -0.037 0.000 0.872 68 T HN 0.289 nan 8.240 nan 0.000 0.411 69 R N 1.603 122.071 120.500 -0.053 0.000 2.319 69 R HA 0.469 4.809 4.340 -0.000 0.000 0.204 69 R C 0.534 176.779 176.300 -0.091 0.000 0.954 69 R CA -0.084 55.981 56.100 -0.058 0.000 1.066 69 R CB -1.156 29.123 30.300 -0.034 0.000 0.991 69 R HN 0.469 nan 8.270 nan 0.000 0.486 70 A N 1.073 123.823 122.820 -0.117 0.000 2.304 70 A HA 0.501 4.821 4.320 -0.000 0.000 0.301 70 A C -0.266 177.187 177.584 -0.219 0.000 1.132 70 A CA -0.294 51.649 52.037 -0.157 0.000 0.819 70 A CB 0.954 19.857 19.000 -0.162 0.000 1.094 70 A HN 0.181 nan 8.150 nan 0.000 0.492 71 E N 1.328 121.392 120.200 -0.227 0.000 2.408 71 E HA 0.426 4.776 4.350 -0.000 0.000 0.275 71 E C -2.790 173.649 176.600 -0.269 0.000 0.935 71 E CA -1.914 54.330 56.400 -0.260 0.000 0.775 71 E CB 2.035 31.638 29.700 -0.161 0.000 1.277 71 E HN 0.409 nan 8.360 nan 0.000 0.455 72 P HA 0.015 nan 4.420 nan 0.000 0.274 72 P C 0.489 177.766 177.300 -0.038 0.000 1.260 72 P CA -0.406 62.616 63.100 -0.129 0.000 0.793 72 P CB 0.573 32.268 31.700 -0.008 0.000 1.048 73 L N -0.421 120.818 121.223 0.027 0.000 2.131 73 L HA -0.069 4.271 4.340 -0.000 0.000 0.210 73 L C 0.476 177.353 176.870 0.011 0.000 1.092 73 L CA 2.019 56.872 54.840 0.021 0.000 0.759 73 L CB -0.591 41.493 42.059 0.043 0.000 0.903 73 L HN 0.400 nan 8.230 nan 0.000 0.435 74 E N -1.820 118.391 120.200 0.018 0.000 2.287 74 E HA 0.580 4.930 4.350 -0.000 0.000 0.274 74 E C -0.524 176.088 176.600 0.019 0.000 0.896 74 E CA -0.062 56.346 56.400 0.014 0.000 0.788 74 E CB 1.584 31.297 29.700 0.022 0.000 1.244 74 E HN 0.056 nan 8.360 nan 0.000 0.408 75 G N 1.812 110.615 108.800 0.006 0.000 2.333 75 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.330 75 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.330 75 G C -0.733 174.159 174.900 -0.014 0.000 1.465 75 G CA -0.765 44.342 45.100 0.011 0.000 0.996 75 G HN 0.493 nan 8.290 nan 0.000 0.655 76 D N -0.279 120.120 120.400 -0.003 0.000 2.379 76 D HA 0.455 5.095 4.640 -0.000 0.000 0.208 76 D C 1.697 177.982 176.300 -0.026 0.000 1.065 76 D CA 1.039 55.030 54.000 -0.015 0.000 0.848 76 D CB 0.438 41.239 40.800 0.002 0.000 0.949 76 D HN 0.864 nan 8.370 nan 0.000 0.509 77 A N 0.633 123.447 122.820 -0.010 0.000 2.511 77 A HA 0.201 4.521 4.320 -0.000 0.000 0.242 77 A C -0.220 177.269 177.584 -0.158 0.000 1.069 77 A CA -0.067 51.966 52.037 -0.007 0.000 0.763 77 A CB 0.200 19.286 19.000 0.144 0.000 1.001 77 A HN 0.032 nan 8.150 nan 0.000 0.498 78 D N 1.035 121.360 120.400 -0.125 0.000 2.304 78 D HA 0.394 5.034 4.640 -0.000 0.000 0.250 78 D C -0.207 175.892 176.300 -0.335 0.000 1.107 78 D CA 0.019 53.905 54.000 -0.190 0.000 0.885 78 D CB 1.253 42.006 40.800 -0.079 0.000 1.192 78 D HN 0.174 nan 8.370 nan 0.000 0.436 79 V N 3.207 122.860 119.914 -0.435 0.000 2.408 79 V HA 0.292 4.412 4.120 -0.000 0.000 0.267 79 V C -0.066 175.964 176.094 -0.107 0.000 1.047 79 V CA -0.359 61.655 62.300 -0.477 0.000 0.937 79 V CB 0.665 32.147 31.823 -0.568 0.000 0.999 79 V HN 0.586 nan 8.190 nan 0.000 0.472 80 D N 1.951 122.402 120.400 0.086 0.000 2.566 80 D HA 0.310 4.950 4.640 -0.000 0.000 0.254 80 D C 0.494 176.907 176.300 0.189 0.000 1.090 80 D CA -0.838 53.229 54.000 0.111 0.000 1.034 80 D CB 0.839 41.698 40.800 0.099 0.000 1.434 80 D HN 0.226 nan 8.370 nan 0.000 0.509 81 D N 0.042 120.523 120.400 0.135 0.000 2.126 81 D HA -0.258 4.382 4.640 -0.000 0.000 0.190 81 D C 1.373 177.770 176.300 0.162 0.000 1.001 81 D CA 1.518 55.601 54.000 0.137 0.000 0.841 81 D CB 0.105 40.959 40.800 0.091 0.000 0.949 81 D HN 0.717 nan 8.370 nan 0.000 0.446 82 E N -0.244 120.043 120.200 0.146 0.000 2.130 82 E HA -0.202 4.148 4.350 -0.000 0.000 0.196 82 E C 2.059 178.761 176.600 0.171 0.000 0.998 82 E CA 1.047 57.522 56.400 0.124 0.000 0.806 82 E CB -0.166 29.598 29.700 0.107 0.000 0.738 82 E HN 0.410 nan 8.360 nan 0.000 0.459 83 W N 0.269 121.618 121.300 0.083 0.000 2.408 83 W HA -0.162 4.498 4.660 0.000 0.000 0.311 83 W C 2.120 178.755 176.519 0.194 0.000 1.190 83 W CA 1.331 58.770 57.345 0.157 0.000 1.321 83 W CB -0.346 29.193 29.460 0.132 0.000 1.143 83 W HN -0.133 nan 8.180 nan 0.000 0.501 84 V N 1.764 122.056 119.914 0.631 0.000 2.250 84 V HA -0.419 3.701 4.120 -0.000 0.000 0.250 84 V C 2.514 178.753 176.094 0.242 0.000 1.060 84 V CA 2.583 65.183 62.300 0.500 0.000 1.030 84 V CB -1.941 30.080 31.823 0.329 0.000 0.643 84 V HN 0.387 nan 8.190 nan 0.000 0.445 85 A N -0.533 122.375 122.820 0.147 0.000 1.884 85 A HA -0.321 3.999 4.320 -0.000 0.000 0.219 85 A C 2.156 179.696 177.584 -0.073 0.000 1.197 85 A CA 2.348 54.412 52.037 0.045 0.000 0.637 85 A CB -0.610 18.407 19.000 0.028 0.000 0.827 85 A HN 0.677 nan 8.150 nan 0.000 0.450 86 E N -1.858 118.218 120.200 -0.206 0.000 2.347 86 E HA -0.107 4.243 4.350 -0.000 0.000 0.196 86 E C 1.433 177.632 176.600 -0.668 0.000 1.008 86 E CA 0.849 56.980 56.400 -0.448 0.000 0.852 86 E CB -0.080 29.261 29.700 -0.599 0.000 0.783 86 E HN 0.792 nan 8.360 nan 0.000 0.505 87 H N -0.770 118.098 119.070 -0.337 0.000 2.695 87 H HA 0.080 4.636 4.556 -0.000 0.000 0.267 87 H C 1.385 176.662 175.328 -0.084 0.000 0.973 87 H CA 0.991 56.840 56.048 -0.330 0.000 1.223 87 H CB 0.605 29.904 29.762 -0.772 0.000 1.442 87 H HN 0.094 nan 8.280 nan 0.000 0.478 88 T N -0.563 114.078 114.554 0.145 0.000 2.849 88 T HA 0.134 4.484 4.350 -0.000 0.000 0.276 88 T C 0.546 175.306 174.700 0.100 0.000 0.971 88 T CA -0.702 61.536 62.100 0.231 0.000 0.949 88 T CB 1.421 70.557 68.868 0.447 0.000 1.093 88 T HN -0.102 nan 8.240 nan 0.000 0.545 89 D N 0.224 120.634 120.400 0.018 0.000 2.434 89 D HA 0.248 4.887 4.640 -0.000 0.000 0.232 89 D C -0.601 175.234 176.300 -0.775 0.000 1.166 89 D CA 0.229 54.028 54.000 -0.335 0.000 0.830 89 D CB -0.395 40.176 40.800 -0.381 0.000 0.960 89 D HN 0.484 nan 8.370 nan 0.000 0.497 90 Y N -0.500 119.831 120.300 0.052 0.000 2.833 90 Y HA 0.306 4.856 4.550 -0.000 0.000 0.319 90 Y C 1.175 177.100 175.900 0.041 0.000 1.254 90 Y CA -1.017 57.117 58.100 0.055 0.000 1.138 90 Y CB 1.108 39.617 38.460 0.082 0.000 1.352 90 Y HN -0.313 nan 8.280 nan 0.000 0.546 91 D N -1.045 119.475 120.400 0.199 0.000 2.473 91 D HA 0.091 4.731 4.640 -0.000 0.000 0.242 91 D C -0.678 175.695 176.300 0.122 0.000 1.106 91 D CA 0.642 54.708 54.000 0.110 0.000 0.854 91 D CB 0.927 41.765 40.800 0.064 0.000 1.192 91 D HN 0.654 nan 8.370 nan 0.000 0.503 92 D N -0.667 119.826 120.400 0.156 0.000 2.692 92 D HA 0.113 4.753 4.640 -0.000 0.000 0.290 92 D C 0.951 177.323 176.300 0.120 0.000 1.281 92 D CA -0.608 53.467 54.000 0.124 0.000 0.804 92 D CB 0.836 41.687 40.800 0.085 0.000 1.331 92 D HN -0.207 nan 8.370 nan 0.000 0.432 93 I N 0.387 121.010 120.570 0.088 0.000 2.208 93 I HA -0.277 3.893 4.170 -0.000 0.000 0.245 93 I C 2.328 178.466 176.117 0.036 0.000 1.097 93 I CA 1.484 62.816 61.300 0.054 0.000 1.363 93 I CB -0.340 37.682 38.000 0.038 0.000 1.051 93 I HN 0.316 nan 8.210 nan 0.000 0.413 94 S N 0.869 116.600 115.700 0.051 0.000 2.359 94 S HA -0.170 4.300 4.470 -0.000 0.000 0.224 94 S C 2.169 176.823 174.600 0.091 0.000 1.035 94 S CA 1.493 59.730 58.200 0.061 0.000 1.018 94 S CB -0.946 62.284 63.200 0.051 0.000 0.876 94 S HN 0.656 nan 8.310 nan 0.000 0.448 95 G N 1.744 110.605 108.800 0.102 0.000 2.440 95 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.218 95 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.218 95 G C 1.377 176.306 174.900 0.049 0.000 1.154 95 G CA 1.018 46.222 45.100 0.173 0.000 0.767 95 G HN 0.386 nan 8.290 nan 0.000 0.552 96 L N 1.504 122.632 121.223 -0.159 0.000 1.988 96 L HA 0.184 4.524 4.340 -0.000 0.000 0.207 96 L C 3.127 179.842 176.870 -0.259 0.000 1.071 96 L CA 2.299 56.835 54.840 -0.507 0.000 0.744 96 L CB -1.146 40.745 42.059 -0.279 0.000 0.893 96 L HN 0.245 nan 8.230 nan 0.000 0.433 97 A N -1.000 121.763 122.820 -0.096 0.000 1.958 97 A HA -0.330 3.990 4.320 -0.000 0.000 0.221 97 A C 2.313 179.879 177.584 -0.031 0.000 1.178 97 A CA 2.262 54.268 52.037 -0.052 0.000 0.642 97 A CB -1.318 17.680 19.000 -0.004 0.000 0.816 97 A HN 0.608 nan 8.150 nan 0.000 0.453 98 F N 0.687 120.585 119.950 -0.086 0.000 2.084 98 F HA 0.004 4.530 4.527 -0.000 0.000 0.296 98 F C 2.536 178.307 175.800 -0.048 0.000 1.111 98 F CA 1.347 59.321 58.000 -0.044 0.000 1.224 98 F CB -0.510 38.487 39.000 -0.004 0.000 0.991 98 F HN 0.241 nan 8.300 nan 0.000 0.471 99 A N 0.811 123.614 122.820 -0.028 0.000 1.933 99 A HA -0.137 4.183 4.320 -0.000 0.000 0.218 99 A C 2.279 179.763 177.584 -0.167 0.000 1.175 99 A CA 1.833 53.831 52.037 -0.066 0.000 0.628 99 A CB -1.240 17.781 19.000 0.036 0.000 0.814 99 A HN 0.523 nan 8.150 nan 0.000 0.444 100 L N -0.879 120.234 121.223 -0.183 0.000 2.017 100 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 100 L C 2.594 179.358 176.870 -0.177 0.000 1.073 100 L CA 1.219 55.967 54.840 -0.154 0.000 0.745 100 L CB -0.635 41.342 42.059 -0.137 0.000 0.894 100 L HN 0.362 nan 8.230 nan 0.000 0.432 101 L N -0.298 120.789 121.223 -0.226 0.000 2.056 101 L HA -0.160 4.180 4.340 -0.000 0.000 0.207 101 L C 2.680 179.382 176.870 -0.280 0.000 1.078 101 L CA 1.521 56.218 54.840 -0.239 0.000 0.749 101 L CB -0.465 41.446 42.059 -0.247 0.000 0.901 101 L HN 0.370 nan 8.230 nan 0.000 0.433 102 S N -1.177 114.281 115.700 -0.403 0.000 2.607 102 S HA -0.064 4.406 4.470 -0.000 0.000 0.224 102 S C 0.549 175.040 174.600 -0.180 0.000 0.969 102 S CA 0.003 58.000 58.200 -0.338 0.000 0.927 102 S CB -0.339 62.568 63.200 -0.489 0.000 0.772 102 S HN 0.473 nan 8.310 nan 0.000 0.533 103 E N -0.019 120.084 120.200 -0.161 0.000 2.271 103 E HA -0.219 4.131 4.350 -0.000 0.000 0.223 103 E C 0.387 176.959 176.600 -0.046 0.000 1.223 103 E CA 0.632 56.972 56.400 -0.100 0.000 0.704 103 E CB -1.286 28.358 29.700 -0.094 0.000 1.194 103 E HN 0.566 nan 8.360 nan 0.000 0.375 104 E N -0.269 119.915 120.200 -0.026 0.000 2.276 104 E HA 0.111 4.461 4.350 -0.000 0.000 0.193 104 E C 0.493 177.137 176.600 0.073 0.000 0.983 104 E CA 1.226 57.651 56.400 0.042 0.000 0.861 104 E CB 0.779 30.538 29.700 0.099 0.000 0.817 104 E HN 0.238 nan 8.360 nan 0.000 0.485 105 T N -1.836 112.751 114.554 0.056 0.000 2.711 105 T HA 0.460 4.810 4.350 -0.000 0.000 0.302 105 T C -1.252 173.465 174.700 0.027 0.000 1.373 105 T CA -0.180 61.965 62.100 0.075 0.000 1.000 105 T CB 0.878 69.845 68.868 0.165 0.000 1.483 105 T HN 0.102 nan 8.240 nan 0.000 0.499 106 T N -0.021 114.558 114.554 0.040 0.000 2.926 106 T HA 0.607 4.957 4.350 -0.000 0.000 0.289 106 T C 1.465 176.181 174.700 0.027 0.000 1.054 106 T CA -0.878 61.232 62.100 0.016 0.000 1.015 106 T CB 0.910 69.794 68.868 0.026 0.000 1.167 106 T HN 0.433 nan 8.240 nan 0.000 0.526 107 L N 0.034 121.262 121.223 0.008 0.000 2.046 107 L HA -0.040 4.300 4.340 -0.000 0.000 0.208 107 L C 3.228 180.124 176.870 0.044 0.000 1.077 107 L CA 1.299 56.148 54.840 0.015 0.000 0.747 107 L CB -0.467 41.586 42.059 -0.010 0.000 0.896 107 L HN 0.676 nan 8.230 nan 0.000 0.432 108 R N -0.062 120.465 120.500 0.045 0.000 2.070 108 R HA -0.160 4.180 4.340 -0.000 0.000 0.233 108 R C 2.193 178.537 176.300 0.073 0.000 1.137 108 R CA 1.475 57.608 56.100 0.055 0.000 0.945 108 R CB -0.361 29.970 30.300 0.052 0.000 0.845 108 R HN 0.395 nan 8.270 nan 0.000 0.430 109 E N 0.415 120.659 120.200 0.075 0.000 2.187 109 E HA -0.215 4.135 4.350 -0.000 0.000 0.199 109 E C 1.274 177.942 176.600 0.114 0.000 1.004 109 E CA 1.020 57.472 56.400 0.087 0.000 0.813 109 E CB 0.073 29.826 29.700 0.089 0.000 0.736 109 E HN 0.277 nan 8.360 nan 0.000 0.468 110 Q N -0.656 119.224 119.800 0.134 0.000 2.212 110 Q HA 0.128 4.468 4.340 -0.000 0.000 0.213 110 Q C 0.615 176.738 176.000 0.206 0.000 0.874 110 Q CA 0.461 56.375 55.803 0.186 0.000 0.965 110 Q CB 0.844 29.714 28.738 0.220 0.000 1.074 110 Q HN 0.372 nan 8.270 nan 0.000 0.473 111 G N 1.110 110.003 108.800 0.156 0.000 2.273 111 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.280 111 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.280 111 G C -0.216 174.794 174.900 0.183 0.000 1.047 111 G CA 0.191 45.389 45.100 0.163 0.000 0.869 111 G HN 0.323 nan 8.290 nan 0.000 0.502 112 L N -0.007 121.282 121.223 0.110 0.000 2.381 112 L HA 0.629 4.969 4.340 -0.000 0.000 0.268 112 L C 0.963 177.834 176.870 0.003 0.000 0.997 112 L CA -0.868 53.990 54.840 0.030 0.000 0.818 112 L CB 2.035 44.095 42.059 0.001 0.000 1.310 112 L HN 0.260 nan 8.230 nan 0.000 0.416 113 S N 2.245 117.925 115.700 -0.033 0.000 2.560 113 S HA 0.146 4.616 4.470 -0.000 0.000 0.284 113 S C -1.740 172.843 174.600 -0.029 0.000 1.327 113 S CA -0.691 57.491 58.200 -0.030 0.000 1.055 113 S CB 0.830 63.996 63.200 -0.055 0.000 0.868 113 S HN 0.421 nan 8.310 nan 0.000 0.506 114 P HA 0.123 nan 4.420 nan 0.000 0.233 114 P C -0.220 177.067 177.300 -0.021 0.000 1.167 114 P CA 0.562 63.660 63.100 -0.004 0.000 0.770 114 P CB 0.056 31.772 31.700 0.027 0.000 0.837 115 T N 0.909 115.435 114.554 -0.047 0.000 2.795 115 T HA 0.432 4.782 4.350 -0.000 0.000 0.282 115 T C -0.068 174.546 174.700 -0.144 0.000 0.980 115 T CA -0.414 61.629 62.100 -0.095 0.000 1.012 115 T CB 0.868 69.648 68.868 -0.147 0.000 0.936 115 T HN -0.148 nan 8.240 nan 0.000 0.457 116 L N 4.078 125.226 121.223 -0.126 0.000 2.297 116 L HA 0.403 4.743 4.340 -0.000 0.000 0.277 116 L C 0.661 177.451 176.870 -0.133 0.000 1.040 116 L CA -0.657 54.118 54.840 -0.109 0.000 0.867 116 L CB 0.379 42.403 42.059 -0.059 0.000 1.244 116 L HN 0.425 nan 8.230 nan 0.000 0.433 117 R N 4.408 124.786 120.500 -0.203 0.000 2.459 117 R HA 0.290 4.630 4.340 -0.000 0.000 0.301 117 R C -0.380 175.936 176.300 0.026 0.000 1.286 117 R CA -0.141 55.858 56.100 -0.169 0.000 1.046 117 R CB -0.077 30.116 30.300 -0.178 0.000 1.071 117 R HN 0.533 nan 8.270 nan 0.000 0.512 118 L N 1.381 122.660 121.223 0.093 0.000 2.468 118 L HA 0.286 4.626 4.340 -0.000 0.000 0.254 118 L C 0.637 177.596 176.870 0.148 0.000 1.171 118 L CA -0.692 54.212 54.840 0.107 0.000 0.809 118 L CB 0.330 42.447 42.059 0.095 0.000 1.155 118 L HN 0.524 nan 8.230 nan 0.000 0.473 119 H N 0.445 119.536 119.070 0.035 0.000 2.479 119 H HA 0.329 4.885 4.556 -0.000 0.000 0.335 119 H C -2.427 172.917 175.328 0.026 0.000 1.142 119 H CA -1.902 54.162 56.048 0.027 0.000 1.234 119 H CB 1.839 31.608 29.762 0.011 0.000 1.503 119 H HN 0.258 nan 8.280 nan 0.000 0.510 120 P HA -0.056 nan 4.420 nan 0.000 0.263 120 P C -2.530 174.871 177.300 0.169 0.000 1.175 120 P CA -0.545 62.548 63.100 -0.010 0.000 0.761 120 P CB 0.032 31.628 31.700 -0.174 0.000 0.794 121 P HA -0.039 nan 4.420 nan 0.000 0.261 121 P C -0.427 176.908 177.300 0.058 0.000 1.183 121 P CA 0.530 63.677 63.100 0.078 0.000 0.761 121 P CB 0.530 32.263 31.700 0.056 0.000 0.785 122 R N 2.707 123.243 120.500 0.059 0.000 2.343 122 R HA 0.359 4.699 4.340 -0.000 0.000 0.326 122 R C 1.501 177.810 176.300 0.015 0.000 1.055 122 R CA 0.784 56.906 56.100 0.035 0.000 0.961 122 R CB -0.407 29.898 30.300 0.008 0.000 0.978 122 R HN 0.851 nan 8.270 nan 0.000 0.443 123 G N 1.591 110.393 108.800 0.004 0.000 2.176 123 G HA2 -0.155 3.804 3.960 -0.000 0.000 0.232 123 G HA3 -0.155 3.804 3.960 -0.000 0.000 0.232 123 G C 0.456 175.344 174.900 -0.020 0.000 0.986 123 G CA -0.354 44.744 45.100 -0.003 0.000 0.643 123 G HN 1.167 nan 8.290 nan 0.000 0.522 124 G N -0.269 108.500 108.800 -0.051 0.000 2.755 124 G HA2 0.247 4.207 3.960 -0.000 0.000 0.686 124 G HA3 0.247 4.207 3.960 -0.000 0.000 0.686 124 G C -0.070 174.788 174.900 -0.069 0.000 1.427 124 G CA 0.416 45.432 45.100 -0.140 0.000 0.873 124 G HN 2.020 nan 8.290 nan 0.000 0.580 125 H N -0.328 118.765 119.070 0.038 0.000 2.505 125 H HA 0.549 5.105 4.556 -0.000 0.000 0.358 125 H C 0.139 175.494 175.328 0.044 0.000 1.304 125 H CA -0.135 55.941 56.048 0.045 0.000 1.393 125 H CB 1.113 30.905 29.762 0.050 0.000 1.591 125 H HN 0.317 nan 8.280 nan 0.000 0.595 126 D N -0.021 120.530 120.400 0.251 0.000 2.371 126 D HA 0.183 4.823 4.640 -0.000 0.000 0.234 126 D C 0.850 177.237 176.300 0.144 0.000 1.049 126 D CA 1.264 55.354 54.000 0.151 0.000 0.907 126 D CB -0.249 40.603 40.800 0.088 0.000 0.891 126 D HN 0.847 nan 8.370 nan 0.000 0.531 127 G N -0.490 108.434 108.800 0.206 0.000 2.640 127 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.686 127 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.686 127 G C 0.114 174.946 174.900 -0.114 0.000 1.229 127 G CA -0.415 44.744 45.100 0.099 0.000 0.796 127 G HN 0.373 nan 8.290 nan 0.000 0.654 128 V N -2.063 117.775 119.914 -0.128 0.000 3.121 128 V HA 0.530 4.650 4.120 -0.000 0.000 0.344 128 V C 1.200 177.206 176.094 -0.148 0.000 1.390 128 V CA 0.756 62.954 62.300 -0.170 0.000 1.177 128 V CB 0.152 31.873 31.823 -0.169 0.000 1.163 128 V HN 0.662 nan 8.190 nan 0.000 0.484 129 K N -0.383 119.908 120.400 -0.182 0.000 2.380 129 K HA 0.356 4.676 4.320 -0.000 0.000 0.198 129 K C -0.125 176.115 176.600 -0.601 0.000 1.070 129 K CA 0.001 56.066 56.287 -0.370 0.000 1.040 129 K CB 0.462 32.710 32.500 -0.420 0.000 0.903 129 K HN 0.584 nan 8.250 nan 0.000 0.549 130 H N -0.021 119.010 119.070 -0.066 0.000 2.928 130 H HA 0.278 4.834 4.556 -0.000 0.000 0.371 130 H C -2.582 172.696 175.328 -0.084 0.000 1.186 130 H CA -2.084 53.923 56.048 -0.069 0.000 1.134 130 H CB 1.919 31.649 29.762 -0.053 0.000 1.824 130 H HN -0.126 nan 8.280 nan 0.000 0.554 131 P HA 0.012 nan 4.420 nan 0.000 0.286 131 P C 0.911 178.160 177.300 -0.085 0.000 1.293 131 P CA -0.314 62.760 63.100 -0.044 0.000 0.770 131 P CB 1.332 33.003 31.700 -0.049 0.000 1.206 132 V N 0.211 120.013 119.914 -0.186 0.000 2.379 132 V HA -0.182 3.938 4.120 -0.000 0.000 0.245 132 V C 2.490 178.487 176.094 -0.163 0.000 1.044 132 V CA 1.898 64.045 62.300 -0.256 0.000 1.036 132 V CB -1.379 30.158 31.823 -0.477 0.000 0.664 132 V HN 0.530 nan 8.190 nan 0.000 0.453 133 K N 0.063 120.382 120.400 -0.136 0.000 2.209 133 K HA -0.151 4.169 4.320 -0.000 0.000 0.204 133 K C 1.790 178.341 176.600 -0.083 0.000 1.048 133 K CA 1.259 57.487 56.287 -0.099 0.000 0.940 133 K CB -0.095 32.356 32.500 -0.081 0.000 0.729 133 K HN 0.530 nan 8.250 nan 0.000 0.451 134 E N -0.614 119.540 120.200 -0.078 0.000 2.463 134 E HA 0.029 4.379 4.350 -0.000 0.000 0.193 134 E C 0.462 176.998 176.600 -0.106 0.000 1.041 134 E CA 0.121 56.463 56.400 -0.096 0.000 0.879 134 E CB 0.642 30.286 29.700 -0.093 0.000 0.997 134 E HN 0.475 nan 8.360 nan 0.000 0.478 135 G N 0.767 109.522 108.800 -0.074 0.000 2.157 135 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.239 135 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.239 135 G C 0.464 175.358 174.900 -0.011 0.000 0.982 135 G CA -0.151 44.917 45.100 -0.052 0.000 0.650 135 G HN 0.469 nan 8.290 nan 0.000 0.527 136 G N -1.273 107.530 108.800 0.004 0.000 2.583 136 G HA2 0.544 4.504 3.960 -0.000 0.000 0.280 136 G HA3 0.544 4.504 3.960 -0.000 0.000 0.280 136 G C 0.373 175.265 174.900 -0.013 0.000 1.376 136 G CA 0.544 45.666 45.100 0.036 0.000 1.043 136 G HN 0.469 nan 8.290 nan 0.000 0.538 137 Q N -1.462 118.332 119.800 -0.010 0.000 2.139 137 Q HA 0.363 4.703 4.340 -0.000 0.000 0.219 137 Q C 0.687 176.761 176.000 0.122 0.000 0.805 137 Q CA -0.121 55.717 55.803 0.058 0.000 1.024 137 Q CB 0.021 28.776 28.738 0.029 0.000 1.163 137 Q HN 0.468 nan 8.270 nan 0.000 0.485 138 L N -1.320 119.914 121.223 0.019 0.000 2.777 138 L HA 0.562 4.902 4.340 -0.000 0.000 0.195 138 L C 1.346 178.255 176.870 0.064 0.000 1.190 138 L CA -0.308 54.555 54.840 0.038 0.000 0.933 138 L CB -0.575 41.455 42.059 -0.049 0.000 1.758 138 L HN 0.335 nan 8.230 nan 0.000 0.515 139 G N 0.057 108.895 108.800 0.065 0.000 2.546 139 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.346 139 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.346 139 G C -0.106 174.654 174.900 -0.234 0.000 1.334 139 G CA 0.295 45.428 45.100 0.055 0.000 0.925 139 G HN 0.702 nan 8.290 nan 0.000 0.537 140 K N 0.396 120.423 120.400 -0.621 0.000 2.326 140 K HA 0.322 4.642 4.320 -0.000 0.000 0.275 140 K C 0.458 176.739 176.600 -0.531 0.000 1.018 140 K CA -0.103 55.488 56.287 -1.159 0.000 0.962 140 K CB 0.095 32.134 32.500 -0.769 0.000 0.953 140 K HN 0.621 nan 8.250 nan 0.000 0.475 141 H N 0.887 119.622 119.070 -0.558 0.000 2.771 141 H HA 0.154 4.710 4.556 -0.000 0.000 0.344 141 H C -0.869 174.358 175.328 -0.168 0.000 1.260 141 H CA -0.959 54.928 56.048 -0.269 0.000 1.276 141 H CB 1.700 31.347 29.762 -0.192 0.000 1.881 141 H HN 0.637 nan 8.280 nan 0.000 0.615 142 D N -0.418 119.999 120.400 0.028 0.000 2.253 142 D HA 0.085 4.725 4.640 -0.000 0.000 0.249 142 D C 0.669 176.992 176.300 0.040 0.000 1.049 142 D CA -0.201 53.806 54.000 0.012 0.000 0.929 142 D CB 1.606 42.403 40.800 -0.005 0.000 1.176 142 D HN 0.390 nan 8.370 nan 0.000 0.437 143 T N 1.089 115.662 114.554 0.031 0.000 2.977 143 T HA -0.147 4.202 4.350 -0.000 0.000 0.271 143 T C 1.417 176.134 174.700 0.028 0.000 1.105 143 T CA 1.146 63.266 62.100 0.033 0.000 1.116 143 T CB 0.098 68.982 68.868 0.027 0.000 0.878 143 T HN 0.514 nan 8.240 nan 0.000 0.509 144 E N 0.341 120.557 120.200 0.026 0.000 2.099 144 E HA 0.032 4.382 4.350 -0.000 0.000 0.191 144 E C 2.531 179.153 176.600 0.036 0.000 0.962 144 E CA 0.605 57.020 56.400 0.024 0.000 0.826 144 E CB -0.362 29.348 29.700 0.017 0.000 0.788 144 E HN 0.422 nan 8.360 nan 0.000 0.461 145 G N 1.966 110.796 108.800 0.051 0.000 2.450 145 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.220 145 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.220 145 G C 1.569 176.543 174.900 0.123 0.000 1.130 145 G CA 0.412 45.571 45.100 0.097 0.000 0.760 145 G HN 0.271 nan 8.290 nan 0.000 0.557 146 I N 1.234 121.849 120.570 0.074 0.000 2.353 146 I HA -0.042 4.128 4.170 -0.000 0.000 0.248 146 I C 1.881 177.990 176.117 -0.013 0.000 1.119 146 I CA 1.078 62.365 61.300 -0.021 0.000 1.417 146 I CB -0.427 37.563 38.000 -0.017 0.000 1.078 146 I HN 0.080 nan 8.210 nan 0.000 0.421 147 D N 0.780 121.187 120.400 0.012 0.000 2.144 147 D HA -0.170 4.470 4.640 -0.000 0.000 0.200 147 D C 1.692 177.999 176.300 0.013 0.000 0.978 147 D CA 1.040 55.046 54.000 0.010 0.000 0.833 147 D CB -0.171 40.637 40.800 0.014 0.000 0.961 147 D HN 0.340 nan 8.370 nan 0.000 0.470 148 D N 0.239 120.653 120.400 0.024 0.000 2.178 148 D HA -0.119 4.521 4.640 -0.000 0.000 0.201 148 D C 2.134 178.452 176.300 0.031 0.000 0.980 148 D CA 0.323 54.341 54.000 0.030 0.000 0.842 148 D CB -0.052 40.774 40.800 0.043 0.000 0.948 148 D HN 0.163 nan 8.370 nan 0.000 0.472 149 L N 0.813 122.050 121.223 0.022 0.000 1.982 149 L HA -0.053 4.287 4.340 -0.000 0.000 0.206 149 L C 2.382 179.261 176.870 0.015 0.000 1.078 149 L CA 1.261 56.112 54.840 0.017 0.000 0.749 149 L CB -0.881 41.151 42.059 -0.044 0.000 0.894 149 L HN -0.051 nan 8.230 nan 0.000 0.436 150 L N -0.450 120.772 121.223 -0.003 0.000 2.034 150 L HA -0.311 4.029 4.340 -0.000 0.000 0.217 150 L C 2.497 179.373 176.870 0.009 0.000 1.077 150 L CA 1.955 56.797 54.840 0.004 0.000 0.769 150 L CB -0.855 41.201 42.059 -0.004 0.000 0.890 150 L HN 0.426 nan 8.230 nan 0.000 0.435 151 E N -0.114 120.090 120.200 0.007 0.000 2.106 151 E HA -0.162 4.188 4.350 -0.000 0.000 0.192 151 E C 2.288 178.890 176.600 0.003 0.000 0.984 151 E CA 0.966 57.368 56.400 0.002 0.000 0.806 151 E CB -0.134 29.567 29.700 0.002 0.000 0.750 151 E HN 0.520 nan 8.360 nan 0.000 0.458 152 A N 0.916 123.746 122.820 0.016 0.000 2.067 152 A HA -0.077 4.243 4.320 -0.000 0.000 0.219 152 A C 1.754 179.359 177.584 0.035 0.000 1.158 152 A CA 0.860 52.910 52.037 0.021 0.000 0.661 152 A CB -0.163 18.859 19.000 0.036 0.000 0.801 152 A HN 0.134 nan 8.150 nan 0.000 0.452 153 M N 0.202 119.829 119.600 0.046 0.000 2.859 153 M HA 0.211 4.691 4.480 -0.000 0.000 0.297 153 M C 0.304 176.633 176.300 0.049 0.000 1.268 153 M CA -0.160 55.188 55.300 0.080 0.000 1.003 153 M CB -0.090 32.561 32.600 0.085 0.000 1.308 153 M HN 0.234 nan 8.290 nan 0.000 0.502 154 R N 0.000 120.496 120.500 -0.007 0.000 2.786 154 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 154 R CA 0.000 56.080 56.100 -0.034 0.000 0.921 154 R CB 0.000 30.262 30.300 -0.062 0.000 0.687 154 R HN 0.000 nan 8.270 nan 0.000 0.535