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 3jvz_1_A DATA FIRST_RESID 2 DATA SEQUENCE ASKRIHKELN DLARDPPAQC SAGPVGDDMF HWQATIMGPN DSPYQGGVFF DATA SEQUENCE LTIHFPTDYP FKPPKVAFTT RIYHPNINSN GSISLDILRS QWSPALKISK DATA SEQUENCE VLLSICSLLC DPNPDDPLVP EIARIYKTDR EKYNRIAREW TQKYAM 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.604 177.584 0.034 0.000 1.274 2 A CA 0.000 52.118 52.037 0.136 0.000 0.836 2 A CB 0.000 19.169 19.000 0.282 0.000 0.831 3 S N 1.106 116.786 115.700 -0.033 0.000 2.363 3 S HA -0.171 4.301 4.470 0.002 0.000 0.218 3 S C 1.840 176.219 174.600 -0.369 0.000 1.035 3 S CA 1.766 59.794 58.200 -0.288 0.000 1.043 3 S CB -0.415 62.641 63.200 -0.241 0.000 0.986 3 S HN 0.571 nan 8.310 nan 0.000 0.423 4 K N 0.635 120.923 120.400 -0.188 0.000 2.152 4 K HA -0.121 4.200 4.320 0.002 0.000 0.206 4 K C 2.384 178.972 176.600 -0.020 0.000 1.048 4 K CA 1.176 57.418 56.287 -0.075 0.000 0.933 4 K CB -0.151 32.340 32.500 -0.016 0.000 0.721 4 K HN 0.043 nan 8.250 nan 0.000 0.447 5 R N 1.775 122.260 120.500 -0.025 0.000 2.070 5 R HA -0.068 4.274 4.340 0.002 0.000 0.233 5 R C 1.897 178.223 176.300 0.043 0.000 1.137 5 R CA 1.527 57.638 56.100 0.019 0.000 0.945 5 R CB -0.722 29.590 30.300 0.021 0.000 0.845 5 R HN 0.155 nan 8.270 nan 0.000 0.430 6 I N -0.268 120.275 120.570 -0.044 0.000 2.113 6 I HA -0.333 3.839 4.170 0.002 0.000 0.238 6 I C 2.295 178.492 176.117 0.134 0.000 1.070 6 I CA 1.956 63.177 61.300 -0.131 0.000 1.332 6 I CB -0.618 37.139 38.000 -0.405 0.000 1.044 6 I HN 0.396 nan 8.210 nan 0.000 0.402 7 H N 0.503 119.569 119.070 -0.006 0.000 2.265 7 H HA -0.277 4.280 4.556 0.002 0.000 0.293 7 H C 2.388 177.738 175.328 0.036 0.000 1.089 7 H CA 1.829 57.882 56.048 0.009 0.000 1.244 7 H CB -0.092 29.658 29.762 -0.021 0.000 1.355 7 H HN 0.208 nan 8.280 nan 0.000 0.485 8 K N 0.915 121.420 120.400 0.176 0.000 2.063 8 K HA -0.219 4.102 4.320 0.002 0.000 0.208 8 K C 2.166 178.837 176.600 0.119 0.000 1.048 8 K CA 1.746 58.100 56.287 0.111 0.000 0.928 8 K CB -0.017 32.529 32.500 0.078 0.000 0.713 8 K HN 0.267 nan 8.250 nan 0.000 0.442 9 E N 0.134 120.422 120.200 0.148 0.000 2.265 9 E HA -0.179 4.172 4.350 0.002 0.000 0.196 9 E C 1.818 178.570 176.600 0.253 0.000 0.996 9 E CA 0.524 57.033 56.400 0.183 0.000 0.832 9 E CB 0.072 29.887 29.700 0.192 0.000 0.756 9 E HN 0.210 nan 8.360 nan 0.000 0.491 10 L N 1.044 122.431 121.223 0.273 0.000 2.095 10 L HA -0.055 4.287 4.340 0.002 0.000 0.204 10 L C 1.520 178.427 176.870 0.062 0.000 1.080 10 L CA 1.545 56.509 54.840 0.205 0.000 0.759 10 L CB -0.472 41.634 42.059 0.079 0.000 0.914 10 L HN 0.085 nan 8.230 nan 0.000 0.439 11 N N 0.018 118.747 118.700 0.048 0.000 2.188 11 N HA -0.174 4.567 4.740 0.002 0.000 0.184 11 N C 1.355 176.887 175.510 0.036 0.000 1.018 11 N CA 1.476 54.535 53.050 0.015 0.000 0.858 11 N CB -0.434 38.060 38.487 0.012 0.000 0.989 11 N HN 0.445 nan 8.380 nan 0.000 0.426 12 D N 0.903 121.343 120.400 0.066 0.000 2.263 12 D HA -0.057 4.584 4.640 0.002 0.000 0.208 12 D C 2.014 178.358 176.300 0.073 0.000 0.971 12 D CA 0.287 54.328 54.000 0.068 0.000 0.867 12 D CB 0.148 40.998 40.800 0.083 0.000 0.929 12 D HN 0.288 nan 8.370 nan 0.000 0.492 13 L N 0.533 121.807 121.223 0.086 0.000 2.044 13 L HA -0.054 4.288 4.340 0.002 0.000 0.205 13 L C 1.808 178.704 176.870 0.044 0.000 1.075 13 L CA 0.687 55.577 54.840 0.083 0.000 0.747 13 L CB -0.210 41.912 42.059 0.104 0.000 0.903 13 L HN -0.105 nan 8.230 nan 0.000 0.435 14 A N -0.786 122.045 122.820 0.018 0.000 2.728 14 A HA 0.138 4.459 4.320 0.002 0.000 0.258 14 A C 1.500 179.089 177.584 0.010 0.000 1.454 14 A CA 0.259 52.297 52.037 0.002 0.000 1.146 14 A CB -0.391 18.596 19.000 -0.023 0.000 0.985 14 A HN 0.254 nan 8.150 nan 0.000 0.603 15 R N -0.285 120.229 120.500 0.023 0.000 2.551 15 R HA 0.169 4.510 4.340 0.002 0.000 0.202 15 R C -0.911 175.405 176.300 0.027 0.000 0.861 15 R CA 0.677 56.791 56.100 0.023 0.000 1.018 15 R CB 0.834 31.151 30.300 0.028 0.000 1.435 15 R HN 0.325 nan 8.270 nan 0.000 0.659 16 D N 0.454 120.876 120.400 0.036 0.000 2.978 16 D HA 0.190 4.831 4.640 0.002 0.000 0.268 16 D C -2.636 173.692 176.300 0.047 0.000 1.252 16 D CA -1.094 52.929 54.000 0.038 0.000 0.771 16 D CB 1.526 42.350 40.800 0.041 0.000 1.361 16 D HN -0.102 nan 8.370 nan 0.000 0.558 17 P HA -0.002 nan 4.420 nan 0.000 0.253 17 P C -2.189 175.146 177.300 0.057 0.000 1.159 17 P CA -0.361 62.769 63.100 0.049 0.000 0.779 17 P CB -0.212 31.511 31.700 0.038 0.000 0.745 18 P HA -0.033 nan 4.420 nan 0.000 0.258 18 P C -0.146 177.196 177.300 0.071 0.000 1.187 18 P CA 0.225 63.369 63.100 0.073 0.000 0.767 18 P CB 0.354 32.106 31.700 0.087 0.000 0.770 19 A N 4.536 127.395 122.820 0.065 0.000 2.565 19 A HA -0.001 4.320 4.320 0.002 0.000 0.237 19 A C 1.050 178.680 177.584 0.077 0.000 1.053 19 A CA 0.404 52.480 52.037 0.065 0.000 0.755 19 A CB -0.254 18.782 19.000 0.060 0.000 0.980 19 A HN 0.584 nan 8.150 nan 0.000 0.506 20 Q N -2.505 117.343 119.800 0.081 0.000 2.342 20 Q HA -0.190 4.151 4.340 0.002 0.000 0.196 20 Q C 0.009 176.074 176.000 0.109 0.000 0.629 20 Q CA 1.410 57.272 55.803 0.098 0.000 1.365 20 Q CB -3.143 25.658 28.738 0.106 0.000 1.406 20 Q HN 1.861 nan 8.270 nan 0.000 0.840 21 C N -3.695 115.663 119.300 0.097 0.000 3.311 21 C HA 0.924 5.385 4.460 0.002 0.000 0.325 21 C C -0.225 174.818 174.990 0.088 0.000 1.352 21 C CA -0.348 58.731 59.018 0.101 0.000 1.308 21 C CB 2.437 30.237 27.740 0.100 0.000 1.619 21 C HN 0.492 nan 8.230 nan 0.000 0.469 22 S N 0.461 116.213 115.700 0.088 0.000 2.653 22 S HA 0.731 5.202 4.470 0.002 0.000 0.268 22 S C -0.682 173.964 174.600 0.077 0.000 1.153 22 S CA 0.515 58.758 58.200 0.072 0.000 1.036 22 S CB 0.655 63.883 63.200 0.047 0.000 1.103 22 S HN 2.236 nan 8.310 nan 0.000 0.466 23 A N 2.939 125.824 122.820 0.109 0.000 2.337 23 A HA 1.041 5.362 4.320 0.002 0.000 0.331 23 A C 0.353 177.978 177.584 0.068 0.000 1.137 23 A CA -0.327 51.806 52.037 0.160 0.000 0.807 23 A CB 1.418 20.600 19.000 0.303 0.000 1.250 23 A HN 1.604 nan 8.150 nan 0.000 0.468 24 G N 0.836 109.618 108.800 -0.030 0.000 2.655 24 G HA2 0.588 4.550 3.960 0.002 0.000 0.296 24 G HA3 0.588 4.550 3.960 0.002 0.000 0.296 24 G C -3.470 171.113 174.900 -0.528 0.000 1.485 24 G CA -0.799 44.042 45.100 -0.432 0.000 0.869 24 G HN 0.541 nan 8.290 nan 0.000 0.540 25 P HA 0.310 nan 4.420 nan 0.000 0.271 25 P C -0.304 176.836 177.300 -0.267 0.000 1.220 25 P CA -0.042 62.653 63.100 -0.674 0.000 0.768 25 P CB 1.800 33.022 31.700 -0.796 0.000 0.848 26 V N 3.613 123.475 119.914 -0.087 0.000 2.435 26 V HA 0.649 4.771 4.120 0.002 0.000 0.290 26 V C 0.947 177.025 176.094 -0.027 0.000 1.030 26 V CA 1.006 63.267 62.300 -0.065 0.000 0.881 26 V CB 0.639 32.436 31.823 -0.044 0.000 0.983 26 V HN 1.117 nan 8.190 nan 0.000 0.445 27 G N 4.729 113.503 108.800 -0.044 0.000 2.527 27 G HA2 -0.168 3.793 3.960 0.002 0.000 0.227 27 G HA3 -0.168 3.793 3.960 0.002 0.000 0.227 27 G C 0.053 174.938 174.900 -0.026 0.000 1.291 27 G CA 0.267 45.354 45.100 -0.022 0.000 0.904 27 G HN 0.588 nan 8.290 nan 0.000 0.577 28 D N 0.357 120.757 120.400 0.001 0.000 2.449 28 D HA 0.115 4.756 4.640 0.002 0.000 0.210 28 D C 0.396 176.712 176.300 0.026 0.000 1.094 28 D CA 0.045 54.043 54.000 -0.003 0.000 0.846 28 D CB 0.299 41.101 40.800 0.003 0.000 1.003 28 D HN 0.386 nan 8.370 nan 0.000 0.504 29 D N 1.072 121.516 120.400 0.073 0.000 2.458 29 D HA -0.029 4.612 4.640 0.002 0.000 0.243 29 D C 0.876 177.229 176.300 0.088 0.000 1.146 29 D CA 0.027 54.104 54.000 0.128 0.000 0.877 29 D CB 0.994 41.947 40.800 0.254 0.000 1.176 29 D HN -0.181 nan 8.370 nan 0.000 0.461 30 M N 3.804 123.373 119.600 -0.053 0.000 2.431 30 M HA 0.064 4.546 4.480 0.002 0.000 0.237 30 M C 0.218 176.327 176.300 -0.318 0.000 1.130 30 M CA 0.001 55.217 55.300 -0.141 0.000 1.002 30 M CB -0.288 32.130 32.600 -0.304 0.000 1.524 30 M HN 0.336 nan 8.290 nan 0.000 0.482 31 F N -1.391 118.609 119.950 0.083 0.000 2.682 31 F HA 0.213 4.741 4.527 0.001 0.000 0.308 31 F C 0.349 176.047 175.800 -0.169 0.000 1.093 31 F CA -0.194 57.765 58.000 -0.067 0.000 1.244 31 F CB 0.239 39.121 39.000 -0.195 0.000 1.052 31 F HN 0.055 nan 8.300 nan 0.000 0.573 32 H N -0.856 118.460 119.070 0.411 0.000 2.991 32 H HA 0.195 4.752 4.556 0.002 0.000 0.304 32 H C -1.095 174.524 175.328 0.484 0.000 1.040 32 H CA -0.973 55.244 56.048 0.282 0.000 1.410 32 H CB 0.457 30.263 29.762 0.074 0.000 1.529 32 H HN -0.041 nan 8.280 nan 0.000 0.509 33 W N 1.997 123.413 121.300 0.194 0.000 2.671 33 W HA 0.467 5.127 4.660 0.001 0.000 0.360 33 W C 0.061 176.611 176.519 0.053 0.000 1.128 33 W CA -0.852 56.565 57.345 0.119 0.000 1.184 33 W CB 0.986 30.549 29.460 0.172 0.000 1.415 33 W HN 0.454 nan 8.180 nan 0.000 0.604 34 Q N 0.912 120.862 119.800 0.250 0.000 2.305 34 Q HA 0.835 5.177 4.340 0.002 0.000 0.271 34 Q C -1.400 174.660 176.000 0.101 0.000 1.046 34 Q CA -0.936 54.937 55.803 0.117 0.000 0.798 34 Q CB 2.322 31.076 28.738 0.028 0.000 1.286 34 Q HN 0.431 nan 8.270 nan 0.000 0.435 35 A N 1.785 124.655 122.820 0.083 0.000 2.384 35 A HA 0.912 5.233 4.320 0.002 0.000 0.312 35 A C -0.459 177.180 177.584 0.092 0.000 1.113 35 A CA -0.520 51.566 52.037 0.081 0.000 0.779 35 A CB 1.888 20.935 19.000 0.077 0.000 1.307 35 A HN 0.830 nan 8.150 nan 0.000 0.436 36 T N -0.877 113.747 114.554 0.117 0.000 2.912 36 T HA 0.783 5.134 4.350 0.002 0.000 0.288 36 T C -0.527 174.265 174.700 0.154 0.000 1.030 36 T CA -0.424 61.794 62.100 0.196 0.000 1.020 36 T CB 1.070 70.067 68.868 0.215 0.000 1.056 36 T HN 0.484 nan 8.240 nan 0.000 0.480 37 I N 1.885 122.578 120.570 0.205 0.000 2.548 37 I HA 0.266 4.438 4.170 0.002 0.000 0.287 37 I C -0.432 175.878 176.117 0.322 0.000 1.103 37 I CA -0.892 60.535 61.300 0.211 0.000 1.049 37 I CB 2.164 40.263 38.000 0.166 0.000 1.232 37 I HN 0.497 nan 8.210 nan 0.000 0.429 38 M N 4.650 124.404 119.600 0.257 0.000 2.120 38 M HA 0.292 4.773 4.480 0.002 0.000 0.354 38 M C 0.895 177.388 176.300 0.322 0.000 1.287 38 M CA -0.347 55.116 55.300 0.271 0.000 1.103 38 M CB 0.949 33.658 32.600 0.181 0.000 1.623 38 M HN 0.727 nan 8.290 nan 0.000 0.471 39 G N 5.054 114.135 108.800 0.469 0.000 2.097 39 G HA2 0.084 4.045 3.960 0.002 0.000 0.256 39 G HA3 0.084 4.045 3.960 0.002 0.000 0.256 39 G C -2.588 172.500 174.900 0.312 0.000 1.082 39 G CA -0.736 44.654 45.100 0.482 0.000 0.956 39 G HN 0.384 nan 8.290 nan 0.000 0.420 40 P HA -0.084 nan 4.420 nan 0.000 0.266 40 P C 0.519 177.918 177.300 0.164 0.000 1.186 40 P CA 0.205 63.418 63.100 0.189 0.000 0.767 40 P CB 0.513 32.319 31.700 0.177 0.000 0.820 41 N N 1.882 120.655 118.700 0.122 0.000 2.479 41 N HA -0.032 4.709 4.740 0.002 0.000 0.257 41 N C -0.093 175.461 175.510 0.074 0.000 1.232 41 N CA 0.012 53.119 53.050 0.095 0.000 0.920 41 N CB 0.007 38.540 38.487 0.077 0.000 1.105 41 N HN 0.460 nan 8.380 nan 0.000 0.444 42 D N -0.035 120.401 120.400 0.060 0.000 2.811 42 D HA -0.174 4.468 4.640 0.002 0.000 0.231 42 D C -0.650 175.667 176.300 0.027 0.000 1.157 42 D CA 0.875 54.897 54.000 0.038 0.000 0.716 42 D CB -1.285 39.533 40.800 0.031 0.000 1.077 42 D HN 0.473 nan 8.370 nan 0.000 0.428 43 S N -1.440 114.279 115.700 0.032 0.000 2.607 43 S HA 0.649 5.120 4.470 0.002 0.000 0.303 43 S C -1.570 172.989 174.600 -0.067 0.000 1.086 43 S CA -1.124 57.068 58.200 -0.013 0.000 0.995 43 S CB 3.341 66.559 63.200 0.029 0.000 1.084 43 S HN -0.249 nan 8.310 nan 0.000 0.507 44 P HA -0.132 nan 4.420 nan 0.000 0.219 44 P C 0.604 177.844 177.300 -0.099 0.000 1.146 44 P CA 1.302 64.274 63.100 -0.213 0.000 0.808 44 P CB -0.306 31.197 31.700 -0.328 0.000 0.779 45 Y N -0.345 120.051 120.300 0.160 0.000 2.477 45 Y HA 0.134 4.685 4.550 0.002 0.000 0.303 45 Y C 1.704 177.755 175.900 0.252 0.000 1.202 45 Y CA -0.861 57.397 58.100 0.262 0.000 1.282 45 Y CB -0.598 38.023 38.460 0.268 0.000 1.071 45 Y HN 0.071 nan 8.280 nan 0.000 0.510 46 Q N 0.187 120.132 119.800 0.242 0.000 2.428 46 Q HA 0.196 4.538 4.340 0.002 0.000 0.276 46 Q C 1.441 177.538 176.000 0.161 0.000 1.059 46 Q CA 1.364 57.274 55.803 0.178 0.000 0.923 46 Q CB 0.543 29.342 28.738 0.102 0.000 1.283 46 Q HN 0.626 nan 8.270 nan 0.000 0.447 47 G N 1.838 110.715 108.800 0.128 0.000 2.708 47 G HA2 -0.330 3.631 3.960 0.002 0.000 0.229 47 G HA3 -0.330 3.631 3.960 0.002 0.000 0.229 47 G C 0.488 175.423 174.900 0.058 0.000 1.236 47 G CA 0.080 45.230 45.100 0.083 0.000 0.749 47 G HN 1.004 nan 8.290 nan 0.000 0.515 48 G N -0.724 108.111 108.800 0.057 0.000 2.631 48 G HA2 0.567 4.529 3.960 0.002 0.000 0.271 48 G HA3 0.567 4.529 3.960 0.002 0.000 0.271 48 G C -0.412 174.390 174.900 -0.163 0.000 1.302 48 G CA 0.595 45.624 45.100 -0.119 0.000 1.002 48 G HN 1.279 nan 8.290 nan 0.000 0.519 49 V N -0.630 119.004 119.914 -0.466 0.000 2.971 49 V HA 0.587 4.708 4.120 0.002 0.000 0.309 49 V C -1.272 174.365 176.094 -0.762 0.000 1.130 49 V CA -0.552 61.563 62.300 -0.307 0.000 0.964 49 V CB 1.934 33.716 31.823 -0.069 0.000 1.029 49 V HN 0.574 nan 8.190 nan 0.000 0.427 50 F N 2.634 122.527 119.950 -0.095 0.000 2.540 50 F HA 0.680 5.208 4.527 0.002 0.000 0.317 50 F C -0.260 175.489 175.800 -0.086 0.000 1.104 50 F CA -0.566 57.335 58.000 -0.166 0.000 0.913 50 F CB 1.624 40.721 39.000 0.161 0.000 1.170 50 F HN 0.284 nan 8.300 nan 0.000 0.450 51 F N 3.085 123.119 119.950 0.141 0.000 2.397 51 F HA 0.763 5.291 4.527 0.002 0.000 0.331 51 F C -0.374 175.364 175.800 -0.103 0.000 1.090 51 F CA -1.025 56.984 58.000 0.015 0.000 1.065 51 F CB 1.249 40.261 39.000 0.021 0.000 1.184 51 F HN 0.133 nan 8.300 nan 0.000 0.499 52 L N 0.440 121.697 121.223 0.057 0.000 2.403 52 L HA 0.590 4.931 4.340 0.002 0.000 0.253 52 L C -0.716 176.141 176.870 -0.022 0.000 1.045 52 L CA -0.638 54.133 54.840 -0.115 0.000 0.845 52 L CB 2.389 44.243 42.059 -0.341 0.000 1.447 52 L HN 0.413 nan 8.230 nan 0.000 0.411 53 T N 1.684 116.215 114.554 -0.039 0.000 2.864 53 T HA 0.600 4.951 4.350 0.002 0.000 0.310 53 T C -0.375 174.312 174.700 -0.022 0.000 1.040 53 T CA -0.072 62.034 62.100 0.010 0.000 0.977 53 T CB 0.340 69.224 68.868 0.026 0.000 0.976 53 T HN 0.273 nan 8.240 nan 0.000 0.459 54 I N 3.744 124.307 120.570 -0.012 0.000 2.307 54 I HA 0.228 4.399 4.170 0.002 0.000 0.287 54 I C 0.421 176.427 176.117 -0.185 0.000 1.054 54 I CA -0.537 60.639 61.300 -0.207 0.000 1.218 54 I CB 0.366 38.193 38.000 -0.289 0.000 1.398 54 I HN 0.644 nan 8.210 nan 0.000 0.475 55 H N 7.085 125.975 119.070 -0.299 0.000 2.597 55 H HA 0.380 4.937 4.556 0.002 0.000 0.303 55 H C -1.113 173.994 175.328 -0.369 0.000 1.057 55 H CA -0.858 55.105 56.048 -0.143 0.000 1.261 55 H CB 0.732 30.521 29.762 0.045 0.000 1.397 55 H HN 0.344 nan 8.280 nan 0.000 0.461 56 F N 7.371 127.321 119.950 -0.000 0.000 2.420 56 F HA 0.234 4.763 4.527 0.003 0.000 0.352 56 F C -1.786 173.963 175.800 -0.085 0.000 1.108 56 F CA -2.076 55.802 58.000 -0.204 0.000 1.162 56 F CB 0.832 39.639 39.000 -0.322 0.000 1.118 56 F HN 0.505 nan 8.300 nan 0.000 0.510 57 P HA 0.097 nan 4.420 nan 0.000 0.278 57 P C 0.581 177.846 177.300 -0.058 0.000 1.258 57 P CA -0.345 62.682 63.100 -0.121 0.000 0.811 57 P CB 1.154 32.766 31.700 -0.148 0.000 1.063 58 T N -3.128 111.318 114.554 -0.178 0.000 2.946 58 T HA -0.125 4.226 4.350 0.002 0.000 0.271 58 T C 0.840 175.550 174.700 0.017 0.000 1.104 58 T CA 1.265 63.242 62.100 -0.206 0.000 1.114 58 T CB -0.814 67.927 68.868 -0.210 0.000 0.867 58 T HN 0.261 nan 8.240 nan 0.000 0.513 59 D N -0.117 120.329 120.400 0.077 0.000 2.340 59 D HA 0.119 4.760 4.640 0.002 0.000 0.220 59 D C 0.110 176.566 176.300 0.260 0.000 1.039 59 D CA -0.129 53.985 54.000 0.191 0.000 0.866 59 D CB -0.331 40.557 40.800 0.146 0.000 0.913 59 D HN 0.535 nan 8.370 nan 0.000 0.523 60 Y N 2.841 123.195 120.300 0.090 0.000 2.610 60 Y HA 0.068 4.619 4.550 0.002 0.000 0.332 60 Y C -1.504 174.373 175.900 -0.038 0.000 1.201 60 Y CA -1.262 56.890 58.100 0.085 0.000 1.465 60 Y CB 1.004 39.574 38.460 0.182 0.000 1.283 60 Y HN -0.089 nan 8.280 nan 0.000 0.563 61 P HA 0.068 nan 4.420 nan 0.000 0.263 61 P C 0.323 177.435 177.300 -0.313 0.000 1.448 61 P CA 0.416 63.012 63.100 -0.841 0.000 0.983 61 P CB -0.232 30.863 31.700 -1.009 0.000 1.481 62 F N 0.264 120.260 119.950 0.077 0.000 2.456 62 F HA 0.087 4.615 4.527 0.002 0.000 0.298 62 F C 1.361 177.293 175.800 0.220 0.000 1.104 62 F CA 0.663 58.736 58.000 0.121 0.000 1.435 62 F CB -0.038 38.994 39.000 0.053 0.000 1.078 62 F HN -0.242 nan 8.300 nan 0.000 0.546 63 K N 1.443 122.031 120.400 0.313 0.000 2.259 63 K HA 0.336 4.657 4.320 0.002 0.000 0.252 63 K C -2.645 173.884 176.600 -0.118 0.000 0.936 63 K CA -2.212 54.160 56.287 0.140 0.000 0.810 63 K CB 1.633 34.176 32.500 0.072 0.000 1.143 63 K HN -0.217 nan 8.250 nan 0.000 0.427 64 P HA 0.133 nan 4.420 nan 0.000 0.272 64 P C -2.501 174.359 177.300 -0.734 0.000 1.223 64 P CA -1.060 61.167 63.100 -1.454 0.000 0.784 64 P CB -0.108 30.898 31.700 -1.155 0.000 0.923 65 P HA 0.200 nan 4.420 nan 0.000 0.277 65 P C -0.543 176.447 177.300 -0.517 0.000 1.240 65 P CA -0.252 62.470 63.100 -0.630 0.000 0.798 65 P CB 0.865 32.002 31.700 -0.937 0.000 0.979 66 K N 1.298 121.436 120.400 -0.435 0.000 2.262 66 K HA 0.417 4.739 4.320 0.002 0.000 0.282 66 K C -0.594 175.857 176.600 -0.248 0.000 1.066 66 K CA -0.716 55.394 56.287 -0.294 0.000 0.901 66 K CB 1.082 33.434 32.500 -0.246 0.000 1.089 66 K HN 0.239 nan 8.250 nan 0.000 0.476 67 V N 2.267 122.056 119.914 -0.207 0.000 2.448 67 V HA 0.612 4.733 4.120 0.002 0.000 0.295 67 V C -0.516 175.527 176.094 -0.086 0.000 1.025 67 V CA -0.659 61.541 62.300 -0.166 0.000 0.859 67 V CB 1.566 33.279 31.823 -0.184 0.000 0.988 67 V HN 0.918 nan 8.190 nan 0.000 0.431 68 A N 4.259 127.041 122.820 -0.064 0.000 2.539 68 A HA 0.859 5.180 4.320 0.002 0.000 0.296 68 A C -1.164 176.411 177.584 -0.015 0.000 1.073 68 A CA -0.526 51.514 52.037 0.006 0.000 0.700 68 A CB 1.171 20.185 19.000 0.024 0.000 1.296 68 A HN 0.574 nan 8.150 nan 0.000 0.405 69 F N 0.554 120.494 119.950 -0.017 0.000 2.418 69 F HA 0.377 4.905 4.527 0.002 0.000 0.341 69 F C 1.663 177.484 175.800 0.034 0.000 1.120 69 F CA 1.070 59.076 58.000 0.010 0.000 1.232 69 F CB 1.827 40.809 39.000 -0.029 0.000 1.175 69 F HN 0.649 nan 8.300 nan 0.000 0.569 70 T N 0.108 114.770 114.554 0.181 0.000 3.056 70 T HA 0.030 4.381 4.350 0.002 0.000 0.241 70 T C 0.416 175.211 174.700 0.158 0.000 1.006 70 T CA 0.410 62.603 62.100 0.156 0.000 1.115 70 T CB 0.155 69.136 68.868 0.188 0.000 0.939 70 T HN 0.469 nan 8.240 nan 0.000 0.462 71 T N 4.017 118.691 114.554 0.199 0.000 2.851 71 T HA 0.301 4.652 4.350 0.002 0.000 0.298 71 T C 0.323 175.137 174.700 0.190 0.000 0.977 71 T CA -0.515 61.660 62.100 0.125 0.000 1.126 71 T CB 0.648 69.530 68.868 0.023 0.000 0.916 71 T HN 0.015 nan 8.240 nan 0.000 0.529 72 R N 2.069 122.562 120.500 -0.012 0.000 2.734 72 R HA 0.438 4.779 4.340 0.002 0.000 0.266 72 R C -0.094 176.375 176.300 0.281 0.000 1.044 72 R CA -0.116 55.926 56.100 -0.096 0.000 1.128 72 R CB 0.062 29.811 30.300 -0.918 0.000 1.010 72 R HN 0.719 nan 8.270 nan 0.000 0.461 73 I N 1.020 121.811 120.570 0.369 0.000 2.753 73 I HA 0.106 4.277 4.170 0.002 0.000 0.291 73 I C -1.651 174.675 176.117 0.348 0.000 1.425 73 I CA -0.850 60.671 61.300 0.369 0.000 1.039 73 I CB 1.779 39.650 38.000 -0.215 0.000 1.349 73 I HN 0.551 nan 8.210 nan 0.000 0.430 74 Y N 7.876 128.211 120.300 0.059 0.000 2.594 74 Y HA 0.477 5.028 4.550 0.002 0.000 0.342 74 Y C -0.872 174.915 175.900 -0.189 0.000 1.010 74 Y CA 0.172 57.960 58.100 -0.519 0.000 1.270 74 Y CB -0.078 37.623 38.460 -1.265 0.000 1.125 74 Y HN 0.513 nan 8.280 nan 0.000 0.513 75 H N 6.453 125.322 119.070 -0.335 0.000 2.961 75 H HA 0.338 4.896 4.556 0.002 0.000 0.371 75 H C -2.487 172.695 175.328 -0.244 0.000 1.190 75 H CA -2.390 53.567 56.048 -0.152 0.000 1.138 75 H CB 2.896 32.525 29.762 -0.223 0.000 1.816 75 H HN 0.279 nan 8.280 nan 0.000 0.551 76 P HA -0.018 nan 4.420 nan 0.000 0.219 76 P C -0.074 177.265 177.300 0.065 0.000 1.150 76 P CA 1.300 64.381 63.100 -0.032 0.000 0.814 76 P CB 0.434 31.983 31.700 -0.252 0.000 0.787 77 N N -1.441 117.406 118.700 0.246 0.000 2.204 77 N HA 0.216 4.957 4.740 0.002 0.000 0.219 77 N C -0.211 175.181 175.510 -0.197 0.000 1.151 77 N CA 0.070 53.088 53.050 -0.053 0.000 0.867 77 N CB 0.340 38.780 38.487 -0.078 0.000 1.043 77 N HN 0.120 nan 8.380 nan 0.000 0.516 78 I N 1.072 121.504 120.570 -0.229 0.000 2.478 78 I HA 0.251 4.422 4.170 0.002 0.000 0.287 78 I C -0.704 175.314 176.117 -0.165 0.000 1.042 78 I CA -1.082 60.052 61.300 -0.275 0.000 1.067 78 I CB 1.526 39.190 38.000 -0.561 0.000 1.233 78 I HN 0.081 nan 8.210 nan 0.000 0.431 79 N N 3.015 121.657 118.700 -0.096 0.000 2.495 79 N HA 0.166 4.907 4.740 0.002 0.000 0.294 79 N C 0.922 176.425 175.510 -0.013 0.000 1.276 79 N CA -0.440 52.579 53.050 -0.051 0.000 0.973 79 N CB 0.301 38.769 38.487 -0.032 0.000 1.143 79 N HN 0.485 nan 8.380 nan 0.000 0.589 80 S N -1.797 113.915 115.700 0.019 0.000 2.500 80 S HA -0.086 4.385 4.470 0.002 0.000 0.239 80 S C 0.842 175.446 174.600 0.007 0.000 0.989 80 S CA 0.465 58.684 58.200 0.031 0.000 0.951 80 S CB -0.632 62.590 63.200 0.038 0.000 0.759 80 S HN 0.577 nan 8.310 nan 0.000 0.523 81 N N 1.176 119.882 118.700 0.010 0.000 2.373 81 N HA 0.146 4.887 4.740 0.002 0.000 0.181 81 N C 1.222 176.757 175.510 0.042 0.000 1.082 81 N CA 0.810 53.869 53.050 0.016 0.000 0.885 81 N CB 0.407 38.899 38.487 0.010 0.000 0.977 81 N HN 0.659 nan 8.380 nan 0.000 0.462 82 G N 0.774 109.604 108.800 0.051 0.000 2.132 82 G HA2 -0.241 3.720 3.960 0.002 0.000 0.234 82 G HA3 -0.241 3.720 3.960 0.002 0.000 0.234 82 G C -0.180 174.789 174.900 0.114 0.000 0.989 82 G CA 0.043 45.220 45.100 0.129 0.000 0.676 82 G HN 0.263 nan 8.290 nan 0.000 0.522 83 S N -0.059 115.663 115.700 0.036 0.000 2.564 83 S HA 0.592 5.063 4.470 0.002 0.000 0.278 83 S C 0.578 175.176 174.600 -0.003 0.000 1.333 83 S CA 0.057 58.266 58.200 0.015 0.000 1.048 83 S CB 1.001 64.195 63.200 -0.009 0.000 0.900 83 S HN 0.432 nan 8.310 nan 0.000 0.505 84 I N 1.958 122.529 120.570 0.003 0.000 2.362 84 I HA 0.247 4.418 4.170 0.002 0.000 0.289 84 I C 0.231 176.322 176.117 -0.042 0.000 0.994 84 I CA -0.351 60.935 61.300 -0.024 0.000 1.158 84 I CB 1.726 39.745 38.000 0.032 0.000 1.315 84 I HN 0.422 nan 8.210 nan 0.000 0.451 85 S N 7.110 122.772 115.700 -0.062 0.000 2.681 85 S HA 0.489 4.960 4.470 0.002 0.000 0.313 85 S C -0.670 173.907 174.600 -0.038 0.000 1.137 85 S CA -0.354 57.819 58.200 -0.045 0.000 1.045 85 S CB -0.310 62.863 63.200 -0.045 0.000 1.208 85 S HN 0.396 nan 8.310 nan 0.000 0.523 86 L N 5.354 126.564 121.223 -0.022 0.000 2.438 86 L HA 0.474 4.815 4.340 0.002 0.000 0.270 86 L C 0.909 177.787 176.870 0.014 0.000 0.972 86 L CA -0.449 54.388 54.840 -0.004 0.000 0.831 86 L CB 1.636 43.697 42.059 0.002 0.000 1.273 86 L HN 0.554 nan 8.230 nan 0.000 0.405 87 D N 4.260 124.675 120.400 0.025 0.000 2.149 87 D HA -0.258 4.383 4.640 0.002 0.000 0.198 87 D C 1.567 177.913 176.300 0.078 0.000 0.990 87 D CA 2.246 56.270 54.000 0.041 0.000 0.839 87 D CB -0.357 40.465 40.800 0.037 0.000 0.948 87 D HN 0.723 nan 8.370 nan 0.000 0.460 88 I N -2.327 118.303 120.570 0.100 0.000 3.001 88 I HA -0.039 4.132 4.170 0.002 0.000 0.268 88 I C 2.157 178.410 176.117 0.226 0.000 1.267 88 I CA 0.492 61.904 61.300 0.186 0.000 1.472 88 I CB -0.334 37.783 38.000 0.196 0.000 1.089 88 I HN -0.111 nan 8.210 nan 0.000 0.468 89 L N 0.222 121.494 121.223 0.083 0.000 2.341 89 L HA 0.075 4.416 4.340 0.002 0.000 0.214 89 L C 2.398 179.236 176.870 -0.055 0.000 1.115 89 L CA 0.879 55.696 54.840 -0.039 0.000 0.820 89 L CB -0.183 41.833 42.059 -0.071 0.000 0.944 89 L HN 0.269 nan 8.230 nan 0.000 0.452 90 R N -1.611 118.904 120.500 0.024 0.000 2.242 90 R HA 0.171 4.512 4.340 0.002 0.000 0.138 90 R C 2.265 178.617 176.300 0.086 0.000 2.004 90 R CA 0.639 56.755 56.100 0.025 0.000 1.618 90 R CB -0.419 29.882 30.300 0.002 0.000 1.371 90 R HN -0.063 nan 8.270 nan 0.000 0.480 91 S N 1.547 117.288 115.700 0.070 0.000 2.368 91 S HA -0.092 4.380 4.470 0.002 0.000 0.225 91 S C 1.331 175.989 174.600 0.096 0.000 1.030 91 S CA 1.076 59.319 58.200 0.072 0.000 0.999 91 S CB -0.067 63.160 63.200 0.044 0.000 0.844 91 S HN 0.213 nan 8.310 nan 0.000 0.459 92 Q N 0.036 119.900 119.800 0.107 0.000 2.217 92 Q HA 0.192 4.534 4.340 0.002 0.000 0.226 92 Q C -0.425 175.662 176.000 0.146 0.000 0.875 92 Q CA -0.245 55.617 55.803 0.097 0.000 0.974 92 Q CB -0.276 28.500 28.738 0.064 0.000 1.079 92 Q HN 0.673 nan 8.270 nan 0.000 0.463 93 W N 1.029 122.330 121.300 0.001 0.000 2.218 93 W HA 0.327 4.988 4.660 0.002 0.000 0.326 93 W C -0.586 175.931 176.519 -0.004 0.000 1.276 93 W CA 0.115 57.460 57.345 0.001 0.000 1.210 93 W CB 1.076 30.538 29.460 0.004 0.000 1.143 93 W HN -0.037 nan 8.180 nan 0.000 0.563 94 S N 6.324 121.424 115.700 -1.000 0.000 2.538 94 S HA 0.393 4.864 4.470 0.002 0.000 0.288 94 S C -1.281 172.498 174.600 -1.368 0.000 1.108 94 S CA -1.629 56.039 58.200 -0.886 0.000 0.971 94 S CB 2.194 65.106 63.200 -0.480 0.000 1.041 94 S HN 0.448 nan 8.310 nan 0.000 0.483 95 P HA -0.010 nan 4.420 nan 0.000 0.223 95 P C 0.941 177.924 177.300 -0.528 0.000 1.144 95 P CA 0.910 63.641 63.100 -0.614 0.000 0.783 95 P CB 0.010 31.497 31.700 -0.355 0.000 0.771 96 A N -0.370 122.167 122.820 -0.472 0.000 2.072 96 A HA 0.096 4.417 4.320 0.002 0.000 0.216 96 A C 1.437 178.850 177.584 -0.286 0.000 1.156 96 A CA 0.038 51.893 52.037 -0.303 0.000 0.701 96 A CB -0.848 18.023 19.000 -0.216 0.000 0.816 96 A HN 0.132 nan 8.150 nan 0.000 0.458 97 L N 1.445 122.387 121.223 -0.467 0.000 2.485 97 L HA 0.117 4.458 4.340 0.002 0.000 0.275 97 L C 0.325 177.176 176.870 -0.031 0.000 1.207 97 L CA 0.153 54.820 54.840 -0.289 0.000 0.855 97 L CB 0.398 42.207 42.059 -0.417 0.000 1.114 97 L HN 0.386 nan 8.230 nan 0.000 0.485 98 K N 2.524 122.989 120.400 0.109 0.000 2.318 98 K HA 0.356 4.677 4.320 0.002 0.000 0.249 98 K C 0.647 177.395 176.600 0.246 0.000 0.942 98 K CA -0.971 55.443 56.287 0.212 0.000 0.808 98 K CB 2.289 34.872 32.500 0.139 0.000 1.189 98 K HN 0.235 nan 8.250 nan 0.000 0.428 99 I N 2.021 122.756 120.570 0.276 0.000 2.145 99 I HA -0.347 3.824 4.170 0.002 0.000 0.244 99 I C 2.467 178.688 176.117 0.173 0.000 1.075 99 I CA 2.293 63.719 61.300 0.209 0.000 1.332 99 I CB -1.421 36.706 38.000 0.212 0.000 1.033 99 I HN 0.895 nan 8.210 nan 0.000 0.410 100 S N 0.366 116.171 115.700 0.175 0.000 2.420 100 S HA -0.274 4.197 4.470 0.002 0.000 0.237 100 S C 1.986 176.655 174.600 0.116 0.000 1.023 100 S CA 1.641 59.925 58.200 0.140 0.000 0.991 100 S CB -0.476 62.800 63.200 0.126 0.000 0.792 100 S HN 0.529 nan 8.310 nan 0.000 0.488 101 K N 0.754 121.226 120.400 0.120 0.000 2.186 101 K HA 0.122 4.444 4.320 0.002 0.000 0.202 101 K C 1.740 178.405 176.600 0.109 0.000 1.052 101 K CA 0.902 57.251 56.287 0.102 0.000 0.965 101 K CB -0.055 32.500 32.500 0.092 0.000 0.746 101 K HN 0.323 nan 8.250 nan 0.000 0.457 102 V N 1.534 121.527 119.914 0.131 0.000 2.667 102 V HA -0.161 3.960 4.120 0.002 0.000 0.252 102 V C 2.125 178.265 176.094 0.076 0.000 1.065 102 V CA 1.117 63.485 62.300 0.114 0.000 1.083 102 V CB -0.299 31.594 31.823 0.117 0.000 0.692 102 V HN 0.263 nan 8.190 nan 0.000 0.468 103 L N -0.752 120.519 121.223 0.080 0.000 2.023 103 L HA -0.085 4.256 4.340 0.002 0.000 0.205 103 L C 2.386 179.301 176.870 0.076 0.000 1.073 103 L CA 1.474 56.355 54.840 0.069 0.000 0.745 103 L CB -0.387 41.723 42.059 0.084 0.000 0.900 103 L HN 0.242 nan 8.230 nan 0.000 0.435 104 L N -1.043 120.229 121.223 0.082 0.000 2.046 104 L HA -0.218 4.124 4.340 0.002 0.000 0.208 104 L C 2.675 179.591 176.870 0.077 0.000 1.077 104 L CA 1.083 55.971 54.840 0.080 0.000 0.747 104 L CB -0.534 41.569 42.059 0.075 0.000 0.896 104 L HN 0.217 nan 8.230 nan 0.000 0.432 105 S N 0.024 115.768 115.700 0.074 0.000 2.400 105 S HA -0.144 4.328 4.470 0.002 0.000 0.232 105 S C 1.910 176.550 174.600 0.066 0.000 1.025 105 S CA 1.239 59.480 58.200 0.068 0.000 0.993 105 S CB -0.241 63.002 63.200 0.071 0.000 0.808 105 S HN 0.338 nan 8.310 nan 0.000 0.478 106 I N 0.762 121.374 120.570 0.070 0.000 2.406 106 I HA -0.142 4.030 4.170 0.002 0.000 0.249 106 I C 2.041 178.215 176.117 0.094 0.000 1.122 106 I CA 0.617 61.964 61.300 0.079 0.000 1.431 106 I CB -0.475 37.578 38.000 0.089 0.000 1.087 106 I HN 0.360 nan 8.210 nan 0.000 0.424 107 C N 0.196 119.555 119.300 0.099 0.000 2.435 107 C HA -0.092 4.369 4.460 0.002 0.000 0.279 107 C C 3.141 178.200 174.990 0.115 0.000 1.321 107 C CA 0.782 59.869 59.018 0.114 0.000 1.752 107 C CB -0.944 26.863 27.740 0.112 0.000 1.959 107 C HN 0.471 nan 8.230 nan 0.000 0.500 108 S N 1.178 116.936 115.700 0.096 0.000 2.345 108 S HA -0.129 4.343 4.470 0.002 0.000 0.220 108 S C 1.743 176.407 174.600 0.107 0.000 1.031 108 S CA 1.107 59.362 58.200 0.093 0.000 0.996 108 S CB -0.518 62.726 63.200 0.073 0.000 0.882 108 S HN 0.523 nan 8.310 nan 0.000 0.445 109 L N 1.378 122.655 121.223 0.090 0.000 2.187 109 L HA -0.028 4.313 4.340 0.002 0.000 0.213 109 L C 1.861 178.867 176.870 0.226 0.000 1.100 109 L CA 1.252 56.152 54.840 0.100 0.000 0.765 109 L CB -0.640 41.422 42.059 0.004 0.000 0.904 109 L HN 0.182 nan 8.230 nan 0.000 0.437 110 L N -0.745 120.589 121.223 0.184 0.000 1.988 110 L HA -0.196 4.145 4.340 0.002 0.000 0.207 110 L C 2.813 179.929 176.870 0.409 0.000 1.071 110 L CA 2.117 57.136 54.840 0.298 0.000 0.744 110 L CB -0.932 41.227 42.059 0.167 0.000 0.893 110 L HN 0.602 nan 8.230 nan 0.000 0.433 111 C N -2.468 116.988 119.300 0.260 0.000 2.466 111 C HA -0.010 4.451 4.460 0.002 0.000 0.278 111 C C 1.040 176.114 174.990 0.140 0.000 1.288 111 C CA -0.266 58.863 59.018 0.185 0.000 1.722 111 C CB -0.985 26.837 27.740 0.136 0.000 2.017 111 C HN 0.439 nan 8.230 nan 0.000 0.488 112 D N 2.185 122.663 120.400 0.130 0.000 2.514 112 D HA 0.336 4.977 4.640 0.002 0.000 0.267 112 D C -2.332 174.011 176.300 0.070 0.000 1.165 112 D CA -0.703 53.354 54.000 0.096 0.000 0.958 112 D CB 0.687 41.532 40.800 0.075 0.000 0.992 112 D HN 0.298 nan 8.370 nan 0.000 0.506 113 P HA -0.051 nan 4.420 nan 0.000 0.272 113 P C 0.095 177.291 177.300 -0.173 0.000 1.239 113 P CA -0.005 62.995 63.100 -0.166 0.000 0.807 113 P CB 0.698 31.940 31.700 -0.765 0.000 0.951 114 N N 0.871 119.478 118.700 -0.155 0.000 2.841 114 N HA 0.141 4.883 4.740 0.002 0.000 0.257 114 N C -1.915 173.501 175.510 -0.156 0.000 1.396 114 N CA -1.666 51.319 53.050 -0.108 0.000 0.823 114 N CB 0.724 39.192 38.487 -0.032 0.000 1.162 114 N HN 0.236 nan 8.380 nan 0.000 0.503 115 P HA -0.039 nan 4.420 nan 0.000 0.231 115 P C 0.137 177.399 177.300 -0.063 0.000 1.158 115 P CA 0.935 63.929 63.100 -0.177 0.000 0.763 115 P CB 0.654 32.292 31.700 -0.103 0.000 0.805 116 D N -0.118 120.257 120.400 -0.043 0.000 2.379 116 D HA 0.028 4.669 4.640 0.002 0.000 0.208 116 D C -0.278 176.010 176.300 -0.021 0.000 1.065 116 D CA 0.524 54.512 54.000 -0.020 0.000 0.848 116 D CB 0.364 41.160 40.800 -0.008 0.000 0.949 116 D HN 0.263 nan 8.370 nan 0.000 0.509 117 D N 1.262 121.644 120.400 -0.029 0.000 2.861 117 D HA 0.134 4.775 4.640 0.002 0.000 0.357 117 D C -2.329 173.951 176.300 -0.033 0.000 1.250 117 D CA -0.976 53.010 54.000 -0.024 0.000 0.802 117 D CB 1.392 42.182 40.800 -0.017 0.000 1.141 117 D HN 0.092 nan 8.370 nan 0.000 0.489 118 P HA 0.047 nan 4.420 nan 0.000 0.272 118 P C 0.151 177.427 177.300 -0.040 0.000 1.240 118 P CA -0.506 62.566 63.100 -0.047 0.000 0.791 118 P CB 1.872 33.541 31.700 -0.051 0.000 0.978 119 L N 1.548 122.743 121.223 -0.047 0.000 2.653 119 L HA 0.234 4.575 4.340 0.002 0.000 0.230 119 L C 0.323 177.164 176.870 -0.049 0.000 1.055 119 L CA 0.797 55.610 54.840 -0.045 0.000 0.880 119 L CB 0.553 42.580 42.059 -0.054 0.000 1.195 119 L HN 0.053 nan 8.230 nan 0.000 0.492 120 V N 3.082 122.958 119.914 -0.064 0.000 2.276 120 V HA 0.307 4.428 4.120 0.002 0.000 0.268 120 V C -1.368 174.683 176.094 -0.072 0.000 1.032 120 V CA -1.046 61.208 62.300 -0.077 0.000 0.810 120 V CB 0.834 32.580 31.823 -0.128 0.000 1.060 120 V HN 0.109 nan 8.190 nan 0.000 0.446 121 P HA -0.244 nan 4.420 nan 0.000 0.215 121 P C 1.285 178.572 177.300 -0.022 0.000 1.163 121 P CA 1.647 64.730 63.100 -0.029 0.000 0.894 121 P CB 0.620 32.311 31.700 -0.015 0.000 0.791 122 E N -0.077 120.111 120.200 -0.019 0.000 2.068 122 E HA -0.205 4.147 4.350 0.002 0.000 0.207 122 E C 2.334 178.938 176.600 0.006 0.000 1.032 122 E CA 1.433 57.834 56.400 0.002 0.000 0.839 122 E CB -0.692 29.012 29.700 0.007 0.000 0.758 122 E HN 0.307 nan 8.360 nan 0.000 0.457 123 I N 1.098 121.624 120.570 -0.072 0.000 2.179 123 I HA -0.291 3.880 4.170 0.002 0.000 0.242 123 I C 2.689 178.833 176.117 0.046 0.000 1.088 123 I CA 0.929 62.187 61.300 -0.070 0.000 1.357 123 I CB -0.571 37.202 38.000 -0.378 0.000 1.051 123 I HN 0.112 nan 8.210 nan 0.000 0.409 124 A N 1.181 123.984 122.820 -0.029 0.000 1.869 124 A HA -0.329 3.992 4.320 0.002 0.000 0.218 124 A C 2.445 180.068 177.584 0.065 0.000 1.203 124 A CA 2.518 54.536 52.037 -0.031 0.000 0.638 124 A CB -0.916 18.053 19.000 -0.053 0.000 0.831 124 A HN 0.413 nan 8.150 nan 0.000 0.450 125 R N -0.764 119.766 120.500 0.051 0.000 2.097 125 R HA -0.174 4.167 4.340 0.002 0.000 0.236 125 R C 1.881 178.233 176.300 0.086 0.000 1.135 125 R CA 2.148 58.283 56.100 0.059 0.000 0.934 125 R CB -0.535 29.789 30.300 0.040 0.000 0.846 125 R HN 0.391 nan 8.270 nan 0.000 0.431 126 I N 0.356 120.995 120.570 0.116 0.000 2.399 126 I HA -0.266 3.906 4.170 0.002 0.000 0.254 126 I C 2.086 178.301 176.117 0.163 0.000 1.146 126 I CA 1.263 62.650 61.300 0.145 0.000 1.412 126 I CB -0.634 37.492 38.000 0.210 0.000 1.076 126 I HN 0.333 nan 8.210 nan 0.000 0.432 127 Y N 0.910 121.213 120.300 0.004 0.000 2.365 127 Y HA -0.079 4.473 4.550 0.002 0.000 0.293 127 Y C 2.241 178.035 175.900 -0.176 0.000 1.119 127 Y CA 1.356 59.340 58.100 -0.192 0.000 1.203 127 Y CB -0.081 38.136 38.460 -0.405 0.000 1.026 127 Y HN 0.038 nan 8.280 nan 0.000 0.549 128 K N -0.486 119.962 120.400 0.079 0.000 2.005 128 K HA -0.074 4.247 4.320 0.002 0.000 0.206 128 K C 2.237 178.797 176.600 -0.067 0.000 1.044 128 K CA 1.910 58.198 56.287 0.001 0.000 0.942 128 K CB -0.430 32.104 32.500 0.057 0.000 0.727 128 K HN 0.435 nan 8.250 nan 0.000 0.439 129 T N -0.755 113.784 114.554 -0.025 0.000 2.706 129 T HA -0.076 4.275 4.350 0.002 0.000 0.255 129 T C 1.117 175.791 174.700 -0.043 0.000 1.048 129 T CA 0.900 62.983 62.100 -0.029 0.000 1.153 129 T CB -0.183 68.683 68.868 -0.003 0.000 0.865 129 T HN -0.105 nan 8.240 nan 0.000 0.414 130 D N 1.179 121.567 120.400 -0.021 0.000 2.781 130 D HA 0.298 4.939 4.640 0.002 0.000 0.254 130 D C 1.298 177.581 176.300 -0.027 0.000 1.213 130 D CA -0.235 53.755 54.000 -0.017 0.000 0.994 130 D CB 0.752 41.561 40.800 0.016 0.000 1.019 130 D HN 0.218 nan 8.370 nan 0.000 0.514 131 R N 1.625 122.059 120.500 -0.110 0.000 2.083 131 R HA -0.158 4.184 4.340 0.002 0.000 0.237 131 R C 1.383 177.648 176.300 -0.059 0.000 1.137 131 R CA 1.760 57.748 56.100 -0.188 0.000 0.951 131 R CB -0.104 30.018 30.300 -0.296 0.000 0.851 131 R HN 0.292 nan 8.270 nan 0.000 0.434 132 E N -0.074 120.096 120.200 -0.050 0.000 2.153 132 E HA -0.219 4.132 4.350 0.002 0.000 0.194 132 E C 1.814 178.414 176.600 -0.000 0.000 0.988 132 E CA 1.311 57.696 56.400 -0.024 0.000 0.811 132 E CB -0.130 29.549 29.700 -0.035 0.000 0.746 132 E HN 0.231 nan 8.360 nan 0.000 0.466 133 K N 1.033 121.438 120.400 0.008 0.000 2.009 133 K HA -0.254 4.067 4.320 0.002 0.000 0.210 133 K C 2.043 178.638 176.600 -0.007 0.000 1.049 133 K CA 1.472 57.758 56.287 -0.001 0.000 0.929 133 K CB -0.632 31.879 32.500 0.017 0.000 0.714 133 K HN 0.150 nan 8.250 nan 0.000 0.440 134 Y N 1.668 121.923 120.300 -0.075 0.000 2.069 134 Y HA -0.340 4.212 4.550 0.002 0.000 0.278 134 Y C 1.752 177.576 175.900 -0.126 0.000 1.175 134 Y CA 2.423 60.490 58.100 -0.055 0.000 1.134 134 Y CB -0.669 37.826 38.460 0.058 0.000 0.965 134 Y HN 0.244 nan 8.280 nan 0.000 0.498 135 N N 0.581 119.374 118.700 0.156 0.000 2.104 135 N HA -0.237 4.504 4.740 0.002 0.000 0.190 135 N C 2.072 177.498 175.510 -0.139 0.000 1.024 135 N CA 1.659 54.704 53.050 -0.009 0.000 0.853 135 N CB -0.585 37.923 38.487 0.035 0.000 1.008 135 N HN 0.483 nan 8.380 nan 0.000 0.424 136 R N 1.033 121.464 120.500 -0.115 0.000 2.097 136 R HA -0.088 4.253 4.340 0.002 0.000 0.236 136 R C 2.313 178.503 176.300 -0.184 0.000 1.135 136 R CA 1.349 57.379 56.100 -0.117 0.000 0.934 136 R CB -0.373 29.873 30.300 -0.090 0.000 0.846 136 R HN 0.135 nan 8.270 nan 0.000 0.431 137 I N 0.744 121.119 120.570 -0.324 0.000 2.076 137 I HA -0.298 3.873 4.170 0.002 0.000 0.237 137 I C 2.680 178.482 176.117 -0.524 0.000 1.059 137 I CA 1.461 62.456 61.300 -0.507 0.000 1.317 137 I CB -0.629 36.779 38.000 -0.986 0.000 1.037 137 I HN 0.405 nan 8.210 nan 0.000 0.398 138 A N 0.667 123.074 122.820 -0.689 0.000 1.940 138 A HA -0.326 3.996 4.320 0.002 0.000 0.221 138 A C 2.412 179.998 177.584 0.004 0.000 1.190 138 A CA 2.386 54.233 52.037 -0.318 0.000 0.647 138 A CB -0.888 17.841 19.000 -0.452 0.000 0.821 138 A HN 0.415 nan 8.150 nan 0.000 0.457 139 R N -0.393 120.060 120.500 -0.079 0.000 2.120 139 R HA -0.162 4.180 4.340 0.002 0.000 0.234 139 R C 2.024 178.362 176.300 0.064 0.000 1.123 139 R CA 1.773 57.883 56.100 0.017 0.000 0.975 139 R CB -0.215 30.066 30.300 -0.030 0.000 0.866 139 R HN 0.738 nan 8.270 nan 0.000 0.446 140 E N -1.067 119.162 120.200 0.049 0.000 2.072 140 E HA -0.179 4.172 4.350 0.002 0.000 0.190 140 E C 1.588 178.293 176.600 0.176 0.000 0.982 140 E CA 1.033 57.485 56.400 0.087 0.000 0.803 140 E CB -0.105 29.643 29.700 0.081 0.000 0.755 140 E HN 0.386 nan 8.360 nan 0.000 0.453 141 W N 1.157 122.438 121.300 -0.032 0.000 2.374 141 W HA -0.102 4.559 4.660 0.002 0.000 0.288 141 W C 2.313 178.872 176.519 0.067 0.000 1.218 141 W CA 1.363 58.736 57.345 0.046 0.000 1.245 141 W CB -0.794 28.821 29.460 0.259 0.000 1.126 141 W HN 0.034 nan 8.180 nan 0.000 0.545 142 T N -0.204 114.564 114.554 0.358 0.000 2.867 142 T HA -0.180 4.171 4.350 0.002 0.000 0.268 142 T C 1.661 176.386 174.700 0.041 0.000 1.057 142 T CA 1.150 63.396 62.100 0.243 0.000 1.136 142 T CB -0.207 68.850 68.868 0.315 0.000 0.874 142 T HN 0.093 nan 8.240 nan 0.000 0.466 143 Q N 0.597 120.405 119.800 0.013 0.000 2.297 143 Q HA 0.078 4.419 4.340 0.002 0.000 0.204 143 Q C 2.122 178.033 176.000 -0.148 0.000 0.962 143 Q CA 0.983 56.753 55.803 -0.055 0.000 0.879 143 Q CB -0.027 28.688 28.738 -0.038 0.000 0.947 143 Q HN 0.507 nan 8.270 nan 0.000 0.462 144 K N -0.561 119.668 120.400 -0.284 0.000 2.141 144 K HA -0.035 4.287 4.320 0.002 0.000 0.202 144 K C 1.084 177.379 176.600 -0.508 0.000 1.045 144 K CA 0.670 56.635 56.287 -0.537 0.000 0.971 144 K CB 0.273 32.176 32.500 -0.994 0.000 0.795 144 K HN 0.046 nan 8.250 nan 0.000 0.459 145 Y N -1.155 119.091 120.300 -0.090 0.000 2.462 145 Y HA 0.399 4.951 4.550 0.002 0.000 0.253 145 Y C 1.692 177.469 175.900 -0.206 0.000 1.095 145 Y CA 0.095 58.124 58.100 -0.117 0.000 1.283 145 Y CB 0.241 38.645 38.460 -0.093 0.000 1.138 145 Y HN 0.101 nan 8.280 nan 0.000 0.522 146 A N -0.026 122.713 122.820 -0.136 0.000 1.997 146 A HA 0.220 4.541 4.320 0.002 0.000 0.212 146 A C 1.154 178.553 177.584 -0.309 0.000 1.178 146 A CA 0.348 52.121 52.037 -0.439 0.000 0.698 146 A CB -0.212 18.378 19.000 -0.684 0.000 0.842 146 A HN 0.197 nan 8.150 nan 0.000 0.458 147 M N 0.000 119.500 119.600 -0.167 0.000 2.572 147 M HA 0.000 4.481 4.480 0.002 0.000 0.227 147 M CA 0.000 55.241 55.300 -0.099 0.000 0.988 147 M CB 0.000 32.560 32.600 -0.067 0.000 1.302 147 M HN 0.000 nan 8.290 nan 0.000 0.411