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 3kty_1_A DATA FIRST_RESID -2 DATA SEQUENCE SNAXTQAFSR VRFIXTQPSH PGNVGSAARA IKTXGFGELV LVAPRFPDXT DATA SEQUENCE AQPEAVALAS GALDVLERAA VHDTLEEALA PVTLAFALTT RXXXXXPPPC DATA SEQUENCE DIREAAGLAR RHLDDTEAGV VAIVLGTERX GLTNAQIELC HRICHIPANP DATA SEQUENCE QYSSLNVAQA LQLAAWELRY ALL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.575 174.600 -0.042 0.000 1.055 -2 S CA 0.000 58.170 58.200 -0.049 0.000 1.107 -2 S CB 0.000 63.168 63.200 -0.053 0.000 0.593 -1 N N 3.584 122.269 118.700 -0.025 0.000 2.069 -1 N HA 0.148 4.888 4.740 -0.000 0.000 0.191 -1 N C 0.846 176.358 175.510 0.004 0.000 1.031 -1 N CA 1.726 54.768 53.050 -0.012 0.000 0.852 -1 N CB -0.928 37.555 38.487 -0.007 0.000 1.018 -1 N HN 0.855 nan 8.380 nan 0.000 0.423 3 Q N 1.396 121.250 119.800 0.090 0.000 2.079 3 Q HA 0.131 4.471 4.340 -0.000 0.000 0.200 3 Q C 2.588 178.668 176.000 0.132 0.000 0.974 3 Q CA 1.599 57.460 55.803 0.096 0.000 0.840 3 Q CB -0.164 28.611 28.738 0.061 0.000 0.898 3 Q HN 0.548 nan 8.270 nan 0.000 0.430 4 A N 0.337 123.251 122.820 0.157 0.000 1.883 4 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 4 A C 1.773 179.464 177.584 0.178 0.000 1.186 4 A CA 1.258 53.381 52.037 0.144 0.000 0.624 4 A CB -0.920 18.163 19.000 0.138 0.000 0.822 4 A HN 0.381 nan 8.150 nan 0.000 0.444 5 F N 1.157 121.134 119.950 0.044 0.000 2.269 5 F HA -0.162 4.365 4.527 -0.000 0.000 0.301 5 F C 2.753 178.679 175.800 0.210 0.000 1.082 5 F CA 1.290 59.339 58.000 0.081 0.000 1.360 5 F CB -0.020 38.863 39.000 -0.195 0.000 1.041 5 F HN 0.363 nan 8.300 nan 0.000 0.512 6 S N -0.001 115.876 115.700 0.295 0.000 2.555 6 S HA -0.079 4.391 4.470 -0.000 0.000 0.230 6 S C 1.525 176.237 174.600 0.186 0.000 0.978 6 S CA 0.333 58.669 58.200 0.228 0.000 0.934 6 S CB -0.393 62.898 63.200 0.152 0.000 0.766 6 S HN 0.397 nan 8.310 nan 0.000 0.533 7 R N 0.427 121.025 120.500 0.164 0.000 2.388 7 R HA 0.364 4.704 4.340 -0.000 0.000 0.247 7 R C -0.782 175.560 176.300 0.069 0.000 0.931 7 R CA -0.075 56.084 56.100 0.099 0.000 1.082 7 R CB 0.621 30.963 30.300 0.070 0.000 1.135 7 R HN 0.265 nan 8.270 nan 0.000 0.525 8 V N 1.041 121.018 119.914 0.106 0.000 2.513 8 V HA 0.404 4.524 4.120 -0.000 0.000 0.299 8 V C -0.123 175.909 176.094 -0.105 0.000 1.035 8 V CA -0.799 61.461 62.300 -0.066 0.000 0.889 8 V CB 1.950 33.674 31.823 -0.165 0.000 0.988 8 V HN 0.135 nan 8.190 nan 0.000 0.440 9 R N 3.132 123.461 120.500 -0.285 0.000 2.686 9 R HA 0.675 5.015 4.340 -0.000 0.000 0.286 9 R C -1.646 174.400 176.300 -0.424 0.000 0.969 9 R CA -0.361 55.634 56.100 -0.175 0.000 0.898 9 R CB 2.191 32.467 30.300 -0.040 0.000 1.183 9 R HN 0.582 nan 8.270 nan 0.000 0.456 10 F N 3.315 123.251 119.950 -0.022 0.000 2.426 10 F HA 0.514 5.041 4.527 0.000 0.000 0.348 10 F C 0.260 176.068 175.800 0.013 0.000 1.124 10 F CA -0.638 57.347 58.000 -0.024 0.000 1.008 10 F CB 0.949 39.923 39.000 -0.043 0.000 1.139 10 F HN 0.136 nan 8.300 nan 0.000 0.452 14 Q N 0.362 120.154 119.800 -0.014 0.000 2.481 14 Q HA -0.090 4.250 4.340 -0.000 0.000 0.272 14 Q C -2.202 173.762 176.000 -0.061 0.000 1.157 14 Q CA 1.284 57.061 55.803 -0.043 0.000 0.935 14 Q CB -1.409 27.302 28.738 -0.045 0.000 1.338 14 Q HN 0.808 nan 8.270 nan 0.000 0.494 15 P HA -0.080 nan 4.420 nan 0.000 0.261 15 P C 0.228 177.459 177.300 -0.115 0.000 1.173 15 P CA 0.653 63.730 63.100 -0.040 0.000 0.760 15 P CB 1.721 33.417 31.700 -0.007 0.000 0.783 16 S N 2.186 117.785 115.700 -0.169 0.000 2.527 16 S HA 0.036 4.506 4.470 -0.000 0.000 0.227 16 S C 0.539 174.889 174.600 -0.416 0.000 1.059 16 S CA -0.043 57.936 58.200 -0.369 0.000 0.919 16 S CB -0.032 62.875 63.200 -0.489 0.000 0.805 16 S HN 0.483 nan 8.310 nan 0.000 0.500 17 H N 1.421 120.475 119.070 -0.028 0.000 2.541 17 H HA 0.320 4.876 4.556 0.000 0.000 0.316 17 H C -2.111 173.232 175.328 0.025 0.000 1.043 17 H CA -1.790 54.262 56.048 0.007 0.000 1.232 17 H CB 1.473 31.239 29.762 0.006 0.000 1.406 17 H HN 0.215 nan 8.280 nan 0.000 0.469 18 P HA -0.126 nan 4.420 nan 0.000 0.218 18 P C 1.766 179.120 177.300 0.091 0.000 1.148 18 P CA 1.238 64.406 63.100 0.112 0.000 0.822 18 P CB 0.203 31.977 31.700 0.124 0.000 0.784 19 G N -0.041 108.816 108.800 0.094 0.000 2.418 19 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.217 19 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.217 19 G C 1.574 176.504 174.900 0.050 0.000 1.158 19 G CA 0.604 45.740 45.100 0.060 0.000 0.771 19 G HN 0.219 nan 8.290 nan 0.000 0.545 20 N N 0.415 119.155 118.700 0.067 0.000 2.205 20 N HA -0.114 4.626 4.740 -0.000 0.000 0.186 20 N C 2.277 177.815 175.510 0.046 0.000 1.015 20 N CA 1.172 54.255 53.050 0.054 0.000 0.862 20 N CB -0.294 38.243 38.487 0.083 0.000 0.986 20 N HN 0.228 nan 8.380 nan 0.000 0.429 21 V N 0.567 120.513 119.914 0.054 0.000 2.379 21 V HA -0.091 4.029 4.120 -0.000 0.000 0.245 21 V C 2.453 178.567 176.094 0.034 0.000 1.044 21 V CA 1.884 64.210 62.300 0.043 0.000 1.036 21 V CB -1.081 30.770 31.823 0.047 0.000 0.664 21 V HN 0.309 nan 8.190 nan 0.000 0.453 22 G N -0.412 108.409 108.800 0.035 0.000 2.421 22 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.216 22 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.216 22 G C 1.846 176.757 174.900 0.018 0.000 1.171 22 G CA 1.198 46.314 45.100 0.027 0.000 0.775 22 G HN 0.507 nan 8.290 nan 0.000 0.543 23 S N 1.115 116.825 115.700 0.017 0.000 2.382 23 S HA -0.014 4.456 4.470 -0.000 0.000 0.228 23 S C 2.797 177.397 174.600 -0.001 0.000 1.027 23 S CA 1.153 59.358 58.200 0.008 0.000 0.991 23 S CB -0.406 62.797 63.200 0.006 0.000 0.823 23 S HN 0.603 nan 8.310 nan 0.000 0.469 24 A N 1.737 124.558 122.820 0.001 0.000 1.892 24 A HA -0.043 4.277 4.320 -0.000 0.000 0.218 24 A C 2.367 179.934 177.584 -0.029 0.000 1.188 24 A CA 1.938 53.965 52.037 -0.015 0.000 0.631 24 A CB -1.154 17.849 19.000 0.005 0.000 0.822 24 A HN 0.542 nan 8.150 nan 0.000 0.447 25 A N -0.848 121.971 122.820 -0.002 0.000 1.930 25 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 25 A C 2.268 179.855 177.584 0.005 0.000 1.175 25 A CA 1.638 53.679 52.037 0.007 0.000 0.627 25 A CB -0.441 18.573 19.000 0.023 0.000 0.815 25 A HN 0.559 nan 8.150 nan 0.000 0.443 26 R N -0.488 120.014 120.500 0.005 0.000 2.057 26 R HA -0.031 4.309 4.340 -0.000 0.000 0.229 26 R C 2.412 178.715 176.300 0.005 0.000 1.136 26 R CA 1.305 57.410 56.100 0.009 0.000 0.952 26 R CB -0.474 29.831 30.300 0.008 0.000 0.848 26 R HN 0.404 nan 8.270 nan 0.000 0.430 27 A N 2.168 124.983 122.820 -0.009 0.000 1.881 27 A HA -0.259 4.061 4.320 -0.000 0.000 0.219 27 A C 2.200 179.772 177.584 -0.019 0.000 1.215 27 A CA 2.289 54.317 52.037 -0.015 0.000 0.648 27 A CB -1.023 17.953 19.000 -0.039 0.000 0.832 27 A HN 0.635 nan 8.150 nan 0.000 0.455 28 I N -3.077 117.443 120.570 -0.083 0.000 2.394 28 I HA -0.132 4.038 4.170 -0.000 0.000 0.251 28 I C 2.223 178.408 176.117 0.113 0.000 1.136 28 I CA 2.207 63.460 61.300 -0.078 0.000 1.425 28 I CB -0.392 37.395 38.000 -0.356 0.000 1.079 28 I HN 0.285 nan 8.210 nan 0.000 0.425 29 K N 1.577 122.020 120.400 0.070 0.000 2.057 29 K HA -0.109 4.211 4.320 -0.000 0.000 0.207 29 K C 1.344 177.982 176.600 0.062 0.000 1.049 29 K CA 1.683 58.014 56.287 0.074 0.000 0.931 29 K CB -0.303 32.224 32.500 0.045 0.000 0.714 29 K HN 0.685 nan 8.250 nan 0.000 0.440 33 F N 0.742 120.840 119.950 0.247 0.000 2.425 33 F HA 0.634 5.161 4.527 -0.000 0.000 0.331 33 F C 1.298 177.200 175.800 0.169 0.000 1.085 33 F CA 0.033 58.207 58.000 0.289 0.000 1.028 33 F CB 2.337 41.572 39.000 0.391 0.000 1.177 33 F HN -0.043 nan 8.300 nan 0.000 0.487 34 G N 0.581 109.603 108.800 0.370 0.000 3.228 34 G HA2 0.122 4.082 3.960 -0.000 0.000 0.245 34 G HA3 0.122 4.082 3.960 -0.000 0.000 0.245 34 G C -0.298 174.732 174.900 0.218 0.000 1.051 34 G CA 0.002 45.238 45.100 0.225 0.000 0.809 34 G HN 0.440 nan 8.290 nan 0.000 0.531 35 E N 0.684 121.061 120.200 0.296 0.000 2.063 35 E HA 0.554 4.904 4.350 -0.000 0.000 0.265 35 E C -1.201 175.557 176.600 0.262 0.000 0.919 35 E CA -0.450 56.097 56.400 0.245 0.000 0.756 35 E CB 1.349 31.187 29.700 0.230 0.000 1.120 35 E HN 0.147 nan 8.360 nan 0.000 0.414 36 L N 4.255 125.587 121.223 0.181 0.000 2.341 36 L HA 0.633 4.973 4.340 -0.000 0.000 0.278 36 L C -1.493 175.445 176.870 0.114 0.000 1.005 36 L CA -0.820 54.117 54.840 0.161 0.000 0.818 36 L CB 1.702 43.826 42.059 0.109 0.000 1.259 36 L HN 0.263 nan 8.230 nan 0.000 0.418 37 V N 5.976 125.960 119.914 0.118 0.000 2.588 37 V HA 0.497 4.617 4.120 -0.000 0.000 0.304 37 V C -0.342 175.796 176.094 0.073 0.000 1.042 37 V CA -0.619 61.735 62.300 0.089 0.000 0.877 37 V CB 1.810 33.712 31.823 0.133 0.000 0.996 37 V HN 0.604 nan 8.190 nan 0.000 0.425 38 L N 4.659 125.900 121.223 0.030 0.000 2.322 38 L HA 0.670 5.010 4.340 -0.000 0.000 0.281 38 L C -0.722 176.169 176.870 0.035 0.000 1.014 38 L CA -0.835 54.022 54.840 0.028 0.000 0.815 38 L CB 2.021 44.084 42.059 0.005 0.000 1.247 38 L HN 0.340 nan 8.230 nan 0.000 0.421 39 V N 2.906 122.851 119.914 0.051 0.000 2.384 39 V HA 0.474 4.594 4.120 -0.000 0.000 0.287 39 V C 0.592 176.702 176.094 0.027 0.000 1.020 39 V CA -0.380 61.958 62.300 0.062 0.000 0.850 39 V CB 1.417 33.281 31.823 0.068 0.000 0.987 39 V HN 0.989 nan 8.190 nan 0.000 0.436 40 A N 5.897 128.732 122.820 0.025 0.000 2.519 40 A HA -0.087 4.233 4.320 -0.000 0.000 0.297 40 A C -1.789 175.780 177.584 -0.025 0.000 1.472 40 A CA 0.150 52.188 52.037 0.002 0.000 0.739 40 A CB -1.674 17.325 19.000 -0.002 0.000 1.096 40 A HN 0.597 nan 8.150 nan 0.000 0.414 41 P HA 0.151 nan 4.420 nan 0.000 0.274 41 P C 1.023 178.258 177.300 -0.108 0.000 1.237 41 P CA -0.473 62.594 63.100 -0.054 0.000 0.793 41 P CB 0.583 32.273 31.700 -0.018 0.000 0.977 42 R N 1.012 121.372 120.500 -0.234 0.000 2.091 42 R HA -0.046 4.294 4.340 -0.000 0.000 0.238 42 R C 0.159 176.203 176.300 -0.426 0.000 1.136 42 R CA 1.309 57.139 56.100 -0.449 0.000 0.959 42 R CB -0.173 29.646 30.300 -0.801 0.000 0.856 42 R HN 0.457 nan 8.270 nan 0.000 0.437 43 F N 0.420 120.358 119.950 -0.021 0.000 2.532 43 F HA 0.449 4.976 4.527 -0.000 0.000 0.321 43 F C -1.942 173.852 175.800 -0.010 0.000 1.089 43 F CA -3.067 54.924 58.000 -0.014 0.000 0.926 43 F CB 1.721 40.714 39.000 -0.013 0.000 1.168 43 F HN -0.044 nan 8.300 nan 0.000 0.459 44 P HA 0.200 nan 4.420 nan 0.000 0.275 44 P C -0.942 176.411 177.300 0.089 0.000 1.227 44 P CA 0.173 63.337 63.100 0.107 0.000 0.781 44 P CB 0.508 32.250 31.700 0.071 0.000 0.906 48 A N 1.087 123.924 122.820 0.029 0.000 2.220 48 A HA 0.373 4.693 4.320 -0.000 0.000 0.211 48 A C 1.101 178.697 177.584 0.020 0.000 1.176 48 A CA -0.033 52.016 52.037 0.020 0.000 0.834 48 A CB -0.146 18.862 19.000 0.013 0.000 0.868 48 A HN 0.505 nan 8.150 nan 0.000 0.488 49 Q N 0.330 120.148 119.800 0.031 0.000 2.304 49 Q HA 0.013 4.353 4.340 -0.000 0.000 0.301 49 Q C -1.651 174.365 176.000 0.028 0.000 1.063 49 Q CA -0.875 54.946 55.803 0.031 0.000 0.947 49 Q CB 0.171 28.946 28.738 0.062 0.000 1.201 49 Q HN 0.192 nan 8.270 nan 0.000 0.389 50 P HA -0.237 nan 4.420 nan 0.000 0.216 50 P C 1.049 178.363 177.300 0.023 0.000 1.153 50 P CA 1.686 64.796 63.100 0.016 0.000 0.858 50 P CB 0.146 31.852 31.700 0.010 0.000 0.789 51 E N -0.349 119.870 120.200 0.033 0.000 2.204 51 E HA -0.094 4.256 4.350 -0.000 0.000 0.194 51 E C 1.902 178.525 176.600 0.038 0.000 0.989 51 E CA 1.041 57.463 56.400 0.036 0.000 0.824 51 E CB -0.853 28.875 29.700 0.047 0.000 0.756 51 E HN 0.116 nan 8.360 nan 0.000 0.477 52 A N 1.828 124.674 122.820 0.043 0.000 1.873 52 A HA -0.069 4.251 4.320 -0.000 0.000 0.215 52 A C 2.535 180.137 177.584 0.030 0.000 1.186 52 A CA 1.259 53.321 52.037 0.041 0.000 0.616 52 A CB -0.839 18.188 19.000 0.046 0.000 0.823 52 A HN 0.161 nan 8.150 nan 0.000 0.442 53 V N 0.081 120.011 119.914 0.026 0.000 2.231 53 V HA -0.326 3.794 4.120 -0.000 0.000 0.248 53 V C 3.107 179.211 176.094 0.017 0.000 1.054 53 V CA 2.271 64.583 62.300 0.020 0.000 1.015 53 V CB -1.319 30.514 31.823 0.017 0.000 0.638 53 V HN 0.633 nan 8.190 nan 0.000 0.444 54 A N -0.627 122.203 122.820 0.017 0.000 1.917 54 A HA -0.189 4.131 4.320 -0.000 0.000 0.219 54 A C 2.107 179.699 177.584 0.013 0.000 1.182 54 A CA 1.913 53.958 52.037 0.014 0.000 0.633 54 A CB -0.577 18.432 19.000 0.014 0.000 0.819 54 A HN 0.526 nan 8.150 nan 0.000 0.448 55 L N -1.233 119.999 121.223 0.016 0.000 2.610 55 L HA 0.009 4.349 4.340 -0.000 0.000 0.232 55 L C 2.424 179.302 176.870 0.014 0.000 1.149 55 L CA 0.648 55.497 54.840 0.014 0.000 0.872 55 L CB -0.344 41.725 42.059 0.016 0.000 0.992 55 L HN 0.483 nan 8.230 nan 0.000 0.447 56 A N -0.402 122.427 122.820 0.015 0.000 2.220 56 A HA 0.039 4.359 4.320 -0.000 0.000 0.211 56 A C 1.297 178.888 177.584 0.013 0.000 1.176 56 A CA 0.134 52.180 52.037 0.015 0.000 0.834 56 A CB -0.092 18.919 19.000 0.019 0.000 0.868 56 A HN 0.404 nan 8.150 nan 0.000 0.488 57 S N -0.403 115.303 115.700 0.011 0.000 3.116 57 S HA 0.295 4.765 4.470 -0.000 0.000 0.367 57 S C 1.286 175.891 174.600 0.008 0.000 1.202 57 S CA 0.718 58.923 58.200 0.009 0.000 1.018 57 S CB -0.129 63.075 63.200 0.007 0.000 0.726 57 S HN 2.021 nan 8.310 nan 0.000 0.506 58 G N 2.885 111.690 108.800 0.008 0.000 2.345 58 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.218 58 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.218 58 G C 0.523 175.430 174.900 0.011 0.000 1.058 58 G CA -0.014 45.091 45.100 0.008 0.000 0.632 58 G HN 2.024 nan 8.290 nan 0.000 0.508 59 A N 0.119 122.948 122.820 0.015 0.000 2.708 59 A HA 0.769 5.089 4.320 -0.000 0.000 0.293 59 A C 1.720 179.317 177.584 0.022 0.000 1.303 59 A CA 0.646 52.695 52.037 0.020 0.000 0.949 59 A CB -0.153 18.860 19.000 0.022 0.000 1.121 59 A HN 0.647 nan 8.150 nan 0.000 0.542 60 L N 0.012 121.247 121.223 0.019 0.000 2.131 60 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 60 L C 2.478 179.362 176.870 0.022 0.000 1.092 60 L CA 1.776 56.628 54.840 0.019 0.000 0.759 60 L CB -0.145 41.923 42.059 0.015 0.000 0.903 60 L HN 0.695 nan 8.230 nan 0.000 0.435 61 D N -0.826 119.588 120.400 0.023 0.000 2.117 61 D HA -0.186 4.454 4.640 -0.000 0.000 0.197 61 D C 2.039 178.361 176.300 0.036 0.000 0.987 61 D CA 1.464 55.480 54.000 0.027 0.000 0.829 61 D CB -0.799 40.016 40.800 0.025 0.000 0.961 61 D HN 0.202 nan 8.370 nan 0.000 0.460 62 V N 0.361 120.300 119.914 0.042 0.000 2.407 62 V HA -0.178 3.942 4.120 -0.000 0.000 0.248 62 V C 2.573 178.696 176.094 0.049 0.000 1.055 62 V CA 1.287 63.620 62.300 0.055 0.000 1.049 62 V CB -0.553 31.307 31.823 0.062 0.000 0.662 62 V HN 0.157 nan 8.190 nan 0.000 0.455 63 L N 0.027 121.272 121.223 0.038 0.000 2.072 63 L HA -0.103 4.237 4.340 -0.000 0.000 0.205 63 L C 2.303 179.190 176.870 0.029 0.000 1.079 63 L CA 1.887 56.747 54.840 0.033 0.000 0.752 63 L CB -0.582 41.493 42.059 0.028 0.000 0.906 63 L HN 0.330 nan 8.230 nan 0.000 0.436 64 E N -0.514 119.702 120.200 0.027 0.000 2.031 64 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 64 E C 2.172 178.786 176.600 0.023 0.000 0.994 64 E CA 1.446 57.859 56.400 0.022 0.000 0.800 64 E CB -0.153 29.560 29.700 0.021 0.000 0.752 64 E HN 0.406 nan 8.360 nan 0.000 0.447 65 R N 0.663 121.181 120.500 0.031 0.000 2.328 65 R HA 0.074 4.414 4.340 -0.000 0.000 0.207 65 R C 0.445 176.765 176.300 0.034 0.000 1.056 65 R CA 0.136 56.256 56.100 0.034 0.000 1.016 65 R CB -0.144 30.183 30.300 0.046 0.000 0.872 65 R HN 0.029 nan 8.270 nan 0.000 0.471 66 A N 1.584 124.422 122.820 0.031 0.000 2.546 66 A HA 0.350 4.670 4.320 -0.000 0.000 0.243 66 A C 0.243 177.820 177.584 -0.012 0.000 1.063 66 A CA 0.043 52.096 52.037 0.026 0.000 0.757 66 A CB 0.176 19.193 19.000 0.027 0.000 0.991 66 A HN 0.331 nan 8.150 nan 0.000 0.503 67 A N 2.525 125.325 122.820 -0.033 0.000 2.327 67 A HA 0.584 4.904 4.320 -0.000 0.000 0.283 67 A C -0.205 177.218 177.584 -0.269 0.000 1.127 67 A CA -0.372 51.578 52.037 -0.146 0.000 0.810 67 A CB 0.508 19.448 19.000 -0.101 0.000 1.066 67 A HN 1.127 nan 8.150 nan 0.000 0.492 68 V N 4.636 124.332 119.914 -0.364 0.000 2.448 68 V HA 0.416 4.536 4.120 -0.000 0.000 0.295 68 V C -0.473 175.336 176.094 -0.476 0.000 1.025 68 V CA -0.598 61.517 62.300 -0.309 0.000 0.859 68 V CB 1.188 32.940 31.823 -0.119 0.000 0.988 68 V HN 0.966 nan 8.190 nan 0.000 0.431 69 H N 2.260 121.343 119.070 0.021 0.000 2.771 69 H HA 0.449 5.005 4.556 -0.000 0.000 0.367 69 H C -0.193 175.141 175.328 0.010 0.000 1.172 69 H CA -0.869 55.188 56.048 0.015 0.000 1.186 69 H CB 2.259 32.028 29.762 0.013 0.000 1.790 69 H HN 0.527 nan 8.280 nan 0.000 0.556 70 D N 0.504 120.991 120.400 0.145 0.000 2.333 70 D HA -0.017 4.623 4.640 -0.000 0.000 0.208 70 D C 0.839 177.175 176.300 0.061 0.000 0.984 70 D CA 0.902 54.947 54.000 0.075 0.000 0.873 70 D CB 0.504 41.335 40.800 0.051 0.000 0.935 70 D HN 0.578 nan 8.370 nan 0.000 0.521 71 T N -2.492 112.105 114.554 0.072 0.000 2.906 71 T HA 0.338 4.688 4.350 -0.000 0.000 0.295 71 T C 0.612 175.323 174.700 0.019 0.000 1.075 71 T CA -0.823 61.294 62.100 0.028 0.000 1.005 71 T CB 1.976 70.845 68.868 0.002 0.000 1.136 71 T HN -0.188 nan 8.240 nan 0.000 0.498 72 L N 1.032 122.255 121.223 0.000 0.000 2.179 72 L HA 0.237 4.577 4.340 -0.000 0.000 0.208 72 L C 2.332 179.176 176.870 -0.043 0.000 1.096 72 L CA 1.720 56.554 54.840 -0.009 0.000 0.779 72 L CB -1.101 40.951 42.059 -0.012 0.000 0.922 72 L HN 0.872 nan 8.230 nan 0.000 0.443 73 E N -0.059 120.111 120.200 -0.050 0.000 2.048 73 E HA -0.320 4.030 4.350 -0.000 0.000 0.202 73 E C 2.082 178.621 176.600 -0.101 0.000 1.021 73 E CA 1.825 58.185 56.400 -0.067 0.000 0.825 73 E CB -0.249 29.419 29.700 -0.055 0.000 0.756 73 E HN 0.509 nan 8.360 nan 0.000 0.454 74 E N 0.245 120.364 120.200 -0.134 0.000 2.070 74 E HA -0.218 4.132 4.350 -0.000 0.000 0.197 74 E C 1.869 178.239 176.600 -0.384 0.000 1.004 74 E CA 1.635 57.875 56.400 -0.268 0.000 0.805 74 E CB -0.417 29.082 29.700 -0.334 0.000 0.744 74 E HN 0.274 nan 8.360 nan 0.000 0.451 75 A N 0.066 122.714 122.820 -0.287 0.000 1.972 75 A HA -0.089 4.231 4.320 -0.000 0.000 0.219 75 A C 2.195 179.738 177.584 -0.068 0.000 1.169 75 A CA 1.299 53.258 52.037 -0.129 0.000 0.635 75 A CB -0.504 18.539 19.000 0.072 0.000 0.810 75 A HN 0.346 nan 8.150 nan 0.000 0.446 76 L N -1.094 120.087 121.223 -0.071 0.000 2.492 76 L HA 0.003 4.343 4.340 -0.000 0.000 0.223 76 L C 2.878 179.721 176.870 -0.045 0.000 1.132 76 L CA 0.459 55.270 54.840 -0.048 0.000 0.850 76 L CB -0.524 41.500 42.059 -0.058 0.000 0.966 76 L HN 0.425 nan 8.230 nan 0.000 0.454 77 A N 1.623 124.401 122.820 -0.070 0.000 1.903 77 A HA -0.159 4.161 4.320 -0.000 0.000 0.219 77 A C -0.201 177.369 177.584 -0.023 0.000 1.191 77 A CA 1.873 53.879 52.037 -0.051 0.000 0.638 77 A CB -1.760 17.199 19.000 -0.068 0.000 0.823 77 A HN 0.352 nan 8.150 nan 0.000 0.451 78 P HA 0.241 nan 4.420 nan 0.000 0.257 78 P C -0.455 176.854 177.300 0.015 0.000 1.281 78 P CA 0.112 63.214 63.100 0.003 0.000 0.826 78 P CB 0.146 31.852 31.700 0.011 0.000 1.237 79 V N 1.220 121.143 119.914 0.015 0.000 2.465 79 V HA 0.122 4.242 4.120 -0.000 0.000 0.279 79 V C 1.762 177.880 176.094 0.041 0.000 1.045 79 V CA 0.346 62.658 62.300 0.021 0.000 0.938 79 V CB 1.098 32.928 31.823 0.011 0.000 0.986 79 V HN 0.150 nan 8.190 nan 0.000 0.467 80 T N 1.896 116.452 114.554 0.003 0.000 3.051 80 T HA 0.238 4.588 4.350 -0.000 0.000 0.255 80 T C 0.095 174.483 174.700 -0.520 0.000 1.085 80 T CA 0.199 62.262 62.100 -0.062 0.000 1.109 80 T CB 0.148 69.104 68.868 0.147 0.000 0.921 80 T HN 0.291 nan 8.240 nan 0.000 0.488 81 L N 1.325 122.217 121.223 -0.552 0.000 2.541 81 L HA 0.782 5.122 4.340 -0.000 0.000 0.266 81 L C -1.450 175.174 176.870 -0.411 0.000 0.966 81 L CA -1.149 53.175 54.840 -0.860 0.000 0.871 81 L CB 1.470 42.874 42.059 -1.093 0.000 1.232 81 L HN 0.232 nan 8.230 nan 0.000 0.408 82 A N 4.620 127.345 122.820 -0.158 0.000 2.330 82 A HA 0.794 5.114 4.320 -0.000 0.000 0.313 82 A C -1.423 175.992 177.584 -0.283 0.000 1.124 82 A CA -0.289 51.683 52.037 -0.109 0.000 0.774 82 A CB 0.485 19.494 19.000 0.016 0.000 1.198 82 A HN 0.505 nan 8.150 nan 0.000 0.465 83 F N 1.855 121.780 119.950 -0.041 0.000 2.410 83 F HA 0.538 5.065 4.527 0.000 0.000 0.349 83 F C 0.968 176.752 175.800 -0.027 0.000 1.117 83 F CA -0.217 57.763 58.000 -0.033 0.000 1.104 83 F CB 1.898 40.866 39.000 -0.053 0.000 1.122 83 F HN 0.667 nan 8.300 nan 0.000 0.483 84 A N 4.775 127.682 122.820 0.145 0.000 2.350 84 A HA 0.437 4.757 4.320 -0.000 0.000 0.293 84 A C -0.691 176.965 177.584 0.120 0.000 1.231 84 A CA -0.424 51.670 52.037 0.095 0.000 0.883 84 A CB -0.123 18.906 19.000 0.048 0.000 1.133 84 A HN 0.622 nan 8.150 nan 0.000 0.533 85 L N 4.356 125.639 121.223 0.099 0.000 2.281 85 L HA 0.558 4.898 4.340 -0.000 0.000 0.285 85 L C 0.746 177.659 176.870 0.072 0.000 1.074 85 L CA 0.833 55.723 54.840 0.084 0.000 0.817 85 L CB 0.676 42.777 42.059 0.070 0.000 1.168 85 L HN 0.851 nan 8.230 nan 0.000 0.434 86 T N 0.139 114.744 114.554 0.085 0.000 2.864 86 T HA 0.827 5.177 4.350 -0.000 0.000 0.289 86 T C -0.453 174.302 174.700 0.090 0.000 1.082 86 T CA -0.319 61.826 62.100 0.075 0.000 1.009 86 T CB 1.839 70.747 68.868 0.068 0.000 1.234 86 T HN 0.582 nan 8.240 nan 0.000 0.526 87 T N -0.344 114.252 114.554 0.069 0.000 3.135 87 T HA 0.568 4.918 4.350 -0.000 0.000 0.357 87 T C -0.420 174.313 174.700 0.054 0.000 1.112 87 T CA -0.849 61.298 62.100 0.078 0.000 1.290 87 T CB 0.692 69.588 68.868 0.047 0.000 1.018 87 T HN 0.940 nan 8.240 nan 0.000 0.527 95 P HA 0.175 nan 4.420 nan 0.000 0.260 95 P C -2.050 175.190 177.300 -0.101 0.000 1.185 95 P CA -0.482 62.538 63.100 -0.134 0.000 0.763 95 P CB -0.235 31.426 31.700 -0.066 0.000 0.776 96 P HA 0.040 nan 4.420 nan 0.000 0.275 96 P C 0.024 177.353 177.300 0.049 0.000 1.270 96 P CA -0.598 62.479 63.100 -0.038 0.000 0.791 96 P CB 0.323 32.002 31.700 -0.034 0.000 1.089 97 C N 0.220 119.577 119.300 0.096 0.000 2.676 97 C HA 0.364 4.824 4.460 -0.000 0.000 0.416 97 C C 0.401 175.492 174.990 0.169 0.000 1.299 97 C CA -0.623 58.464 59.018 0.115 0.000 2.048 97 C CB -1.084 26.720 27.740 0.106 0.000 2.713 97 C HN 0.641 nan 8.230 nan 0.000 0.624 98 D N 2.216 122.690 120.400 0.123 0.000 2.388 98 D HA 0.231 4.871 4.640 -0.000 0.000 0.254 98 D C 0.699 176.963 176.300 -0.060 0.000 1.111 98 D CA -0.972 53.060 54.000 0.054 0.000 0.993 98 D CB 0.478 41.266 40.800 -0.021 0.000 1.118 98 D HN 0.448 nan 8.370 nan 0.000 0.502 99 I N -0.163 120.336 120.570 -0.119 0.000 2.423 99 I HA -0.186 3.984 4.170 -0.000 0.000 0.254 99 I C 2.131 178.150 176.117 -0.164 0.000 1.151 99 I CA 1.481 62.684 61.300 -0.162 0.000 1.421 99 I CB -0.375 37.551 38.000 -0.122 0.000 1.079 99 I HN 0.550 nan 8.210 nan 0.000 0.431 100 R N 0.525 120.958 120.500 -0.111 0.000 2.075 100 R HA -0.125 4.215 4.340 -0.000 0.000 0.226 100 R C 2.322 178.571 176.300 -0.086 0.000 1.114 100 R CA 1.686 57.730 56.100 -0.093 0.000 0.972 100 R CB -0.556 29.708 30.300 -0.061 0.000 0.869 100 R HN 0.495 nan 8.270 nan 0.000 0.437 101 E N -0.156 120.005 120.200 -0.065 0.000 2.077 101 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 101 E C 1.766 178.307 176.600 -0.099 0.000 0.989 101 E CA 1.263 57.637 56.400 -0.044 0.000 0.800 101 E CB -0.156 29.544 29.700 0.001 0.000 0.746 101 E HN 0.485 nan 8.360 nan 0.000 0.452 102 A N 1.303 123.990 122.820 -0.221 0.000 1.908 102 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 102 A C 2.400 179.685 177.584 -0.498 0.000 1.181 102 A CA 1.988 53.692 52.037 -0.555 0.000 0.627 102 A CB -0.801 17.571 19.000 -1.047 0.000 0.818 102 A HN 0.408 nan 8.150 nan 0.000 0.445 103 A N -0.477 122.138 122.820 -0.341 0.000 1.883 103 A HA 0.064 4.384 4.320 -0.000 0.000 0.217 103 A C 2.457 179.977 177.584 -0.106 0.000 1.186 103 A CA 2.109 54.018 52.037 -0.214 0.000 0.624 103 A CB -1.496 17.405 19.000 -0.165 0.000 0.822 103 A HN 0.791 nan 8.150 nan 0.000 0.444 104 G N -0.153 108.606 108.800 -0.070 0.000 2.446 104 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.217 104 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.217 104 G C 1.563 176.472 174.900 0.015 0.000 1.168 104 G CA 1.097 46.186 45.100 -0.019 0.000 0.771 104 G HN 0.447 nan 8.290 nan 0.000 0.551 105 L N 0.774 122.023 121.223 0.042 0.000 2.012 105 L HA -0.128 4.212 4.340 -0.000 0.000 0.210 105 L C 3.446 180.403 176.870 0.145 0.000 1.073 105 L CA 1.158 56.070 54.840 0.120 0.000 0.748 105 L CB -0.514 41.688 42.059 0.239 0.000 0.891 105 L HN 0.308 nan 8.230 nan 0.000 0.431 106 A N 0.383 123.283 122.820 0.133 0.000 1.908 106 A HA -0.290 4.030 4.320 -0.000 0.000 0.218 106 A C 2.338 179.970 177.584 0.079 0.000 1.181 106 A CA 2.177 54.290 52.037 0.127 0.000 0.627 106 A CB -0.553 18.472 19.000 0.042 0.000 0.818 106 A HN 0.374 nan 8.150 nan 0.000 0.445 107 R N -0.183 120.333 120.500 0.027 0.000 2.081 107 R HA -0.072 4.268 4.340 -0.000 0.000 0.235 107 R C 2.217 178.530 176.300 0.021 0.000 1.131 107 R CA 2.032 58.134 56.100 0.003 0.000 0.960 107 R CB -0.600 29.691 30.300 -0.016 0.000 0.856 107 R HN 0.504 nan 8.270 nan 0.000 0.436 108 R N -1.236 119.289 120.500 0.041 0.000 2.073 108 R HA -0.175 4.165 4.340 -0.000 0.000 0.234 108 R C 2.301 178.630 176.300 0.048 0.000 1.134 108 R CA 1.991 58.115 56.100 0.039 0.000 0.952 108 R CB -0.516 29.815 30.300 0.051 0.000 0.850 108 R HN 0.456 nan 8.270 nan 0.000 0.433 109 H N 0.214 119.275 119.070 -0.014 0.000 2.319 109 H HA -0.075 4.481 4.556 -0.000 0.000 0.299 109 H C 1.800 177.110 175.328 -0.032 0.000 1.092 109 H CA 2.001 58.030 56.048 -0.032 0.000 1.302 109 H CB -0.160 29.575 29.762 -0.044 0.000 1.373 109 H HN 0.127 nan 8.280 nan 0.000 0.497 110 L N -0.181 121.043 121.223 0.002 0.000 2.201 110 L HA -0.125 4.215 4.340 -0.000 0.000 0.212 110 L C 1.627 178.453 176.870 -0.075 0.000 1.105 110 L CA 1.072 55.879 54.840 -0.054 0.000 0.775 110 L CB -0.222 41.835 42.059 -0.003 0.000 0.913 110 L HN 0.334 nan 8.230 nan 0.000 0.440 111 D N -0.358 120.009 120.400 -0.055 0.000 2.213 111 D HA -0.103 4.537 4.640 -0.000 0.000 0.205 111 D C 1.550 177.809 176.300 -0.067 0.000 0.961 111 D CA 0.856 54.828 54.000 -0.047 0.000 0.853 111 D CB 0.083 40.868 40.800 -0.026 0.000 0.967 111 D HN 0.211 nan 8.370 nan 0.000 0.496 112 D N -0.290 120.052 120.400 -0.096 0.000 2.348 112 D HA 0.001 4.641 4.640 -0.000 0.000 0.211 112 D C 0.575 176.789 176.300 -0.144 0.000 0.998 112 D CA 0.539 54.479 54.000 -0.100 0.000 0.873 112 D CB 0.334 41.088 40.800 -0.076 0.000 0.925 112 D HN 0.222 nan 8.370 nan 0.000 0.524 113 T N -2.232 112.191 114.554 -0.218 0.000 2.885 113 T HA 0.382 4.732 4.350 -0.000 0.000 0.285 113 T C 0.923 175.539 174.700 -0.139 0.000 1.019 113 T CA -0.739 61.233 62.100 -0.213 0.000 1.010 113 T CB 3.017 71.668 68.868 -0.363 0.000 1.022 113 T HN -0.368 nan 8.240 nan 0.000 0.466 114 E N 2.239 122.384 120.200 -0.092 0.000 2.031 114 E HA 0.038 4.388 4.350 -0.000 0.000 0.193 114 E C 1.417 177.987 176.600 -0.050 0.000 0.994 114 E CA 1.779 58.145 56.400 -0.057 0.000 0.800 114 E CB -0.428 29.249 29.700 -0.039 0.000 0.752 114 E HN 0.904 nan 8.360 nan 0.000 0.447 115 A N -0.220 122.568 122.820 -0.053 0.000 2.705 115 A HA 0.560 4.880 4.320 -0.000 0.000 0.294 115 A C 0.637 178.205 177.584 -0.026 0.000 1.039 115 A CA 0.079 52.099 52.037 -0.028 0.000 1.005 115 A CB -0.077 18.917 19.000 -0.010 0.000 1.192 115 A HN 0.211 nan 8.150 nan 0.000 0.513 116 G N -0.419 108.335 108.800 -0.076 0.000 2.559 116 G HA2 0.443 4.403 3.960 -0.000 0.000 0.235 116 G HA3 0.443 4.403 3.960 -0.000 0.000 0.235 116 G C -0.394 174.544 174.900 0.064 0.000 1.266 116 G CA 0.205 45.288 45.100 -0.029 0.000 0.847 116 G HN 0.527 nan 8.290 nan 0.000 0.583 117 V N 1.388 121.377 119.914 0.125 0.000 2.686 117 V HA 0.418 4.538 4.120 -0.000 0.000 0.306 117 V C -0.270 175.847 176.094 0.039 0.000 1.065 117 V CA -0.684 61.657 62.300 0.067 0.000 0.894 117 V CB 2.000 33.846 31.823 0.038 0.000 1.004 117 V HN 0.586 nan 8.190 nan 0.000 0.424 118 V N 3.339 123.255 119.914 0.003 0.000 2.513 118 V HA 0.909 5.029 4.120 -0.000 0.000 0.299 118 V C 0.201 176.227 176.094 -0.114 0.000 1.035 118 V CA -0.324 61.945 62.300 -0.051 0.000 0.889 118 V CB 1.820 33.635 31.823 -0.015 0.000 0.988 118 V HN 1.053 nan 8.190 nan 0.000 0.440 119 A N 5.523 128.283 122.820 -0.101 0.000 2.386 119 A HA 0.872 5.192 4.320 -0.000 0.000 0.311 119 A C -1.080 176.452 177.584 -0.087 0.000 1.068 119 A CA -0.575 51.375 52.037 -0.145 0.000 0.743 119 A CB 1.239 20.192 19.000 -0.078 0.000 1.258 119 A HN 0.580 nan 8.150 nan 0.000 0.429 120 I N 2.549 122.984 120.570 -0.225 0.000 2.336 120 I HA 0.368 4.538 4.170 -0.000 0.000 0.292 120 I C -0.447 175.664 176.117 -0.010 0.000 0.991 120 I CA -0.563 60.682 61.300 -0.091 0.000 1.227 120 I CB 1.114 39.000 38.000 -0.189 0.000 1.366 120 I HN 0.274 nan 8.210 nan 0.000 0.466 121 V N 7.656 127.599 119.914 0.048 0.000 2.357 121 V HA 0.440 4.560 4.120 -0.000 0.000 0.284 121 V C -0.114 176.017 176.094 0.063 0.000 1.018 121 V CA -0.577 61.754 62.300 0.051 0.000 0.841 121 V CB 1.685 33.528 31.823 0.033 0.000 0.991 121 V HN 0.408 nan 8.190 nan 0.000 0.437 122 L N 4.263 125.526 121.223 0.068 0.000 2.329 122 L HA 0.837 5.177 4.340 -0.000 0.000 0.279 122 L C 0.906 177.803 176.870 0.044 0.000 1.014 122 L CA 0.243 55.119 54.840 0.061 0.000 0.814 122 L CB 1.630 43.732 42.059 0.072 0.000 1.257 122 L HN 0.687 nan 8.230 nan 0.000 0.424 123 G N 0.316 109.136 108.800 0.035 0.000 2.510 123 G HA2 0.643 4.603 3.960 -0.000 0.000 0.280 123 G HA3 0.643 4.603 3.960 -0.000 0.000 0.280 123 G C -0.418 174.496 174.900 0.024 0.000 1.386 123 G CA 0.093 45.207 45.100 0.023 0.000 1.047 123 G HN 0.610 nan 8.290 nan 0.000 0.527 124 T N -3.572 110.992 114.554 0.017 0.000 2.907 124 T HA 0.429 4.779 4.350 -0.000 0.000 0.290 124 T C 0.840 175.551 174.700 0.019 0.000 1.066 124 T CA -0.358 61.757 62.100 0.025 0.000 1.012 124 T CB 2.265 71.151 68.868 0.030 0.000 1.184 124 T HN 0.499 nan 8.240 nan 0.000 0.522 125 E N 0.385 120.600 120.200 0.024 0.000 2.108 125 E HA -0.188 4.162 4.350 -0.000 0.000 0.203 125 E C 1.033 177.638 176.600 0.008 0.000 1.022 125 E CA 1.391 57.798 56.400 0.011 0.000 0.823 125 E CB -0.106 29.601 29.700 0.011 0.000 0.744 125 E HN 0.447 nan 8.360 nan 0.000 0.456 129 L N 1.616 122.842 121.223 0.006 0.000 2.307 129 L HA 0.526 4.866 4.340 -0.000 0.000 0.282 129 L C 1.386 178.254 176.870 -0.003 0.000 1.051 129 L CA -0.697 54.145 54.840 0.003 0.000 0.804 129 L CB 1.831 43.895 42.059 0.008 0.000 1.197 129 L HN 0.838 nan 8.230 nan 0.000 0.431 130 T N -1.561 112.988 114.554 -0.007 0.000 2.813 130 T HA 0.053 4.403 4.350 -0.000 0.000 0.297 130 T C 1.029 175.721 174.700 -0.013 0.000 1.036 130 T CA -0.511 61.583 62.100 -0.011 0.000 1.044 130 T CB 0.686 69.546 68.868 -0.013 0.000 0.993 130 T HN 0.512 nan 8.240 nan 0.000 0.535 131 N N 1.057 119.748 118.700 -0.014 0.000 2.149 131 N HA -0.057 4.683 4.740 -0.000 0.000 0.188 131 N C 2.139 177.636 175.510 -0.023 0.000 1.019 131 N CA 1.569 54.609 53.050 -0.017 0.000 0.857 131 N CB -0.929 37.548 38.487 -0.016 0.000 0.997 131 N HN 0.840 nan 8.380 nan 0.000 0.426 132 A N 0.555 123.361 122.820 -0.023 0.000 1.969 132 A HA -0.125 4.195 4.320 -0.000 0.000 0.218 132 A C 2.105 179.669 177.584 -0.033 0.000 1.169 132 A CA 1.089 53.109 52.037 -0.028 0.000 0.635 132 A CB -0.370 18.615 19.000 -0.025 0.000 0.810 132 A HN 0.353 nan 8.150 nan 0.000 0.445 133 Q N -0.477 119.307 119.800 -0.027 0.000 2.046 133 Q HA -0.060 4.280 4.340 -0.000 0.000 0.200 133 Q C 2.022 178.001 176.000 -0.035 0.000 0.975 133 Q CA 1.405 57.191 55.803 -0.028 0.000 0.836 133 Q CB -0.299 28.429 28.738 -0.016 0.000 0.896 133 Q HN 0.718 nan 8.270 nan 0.000 0.428 134 I N 0.988 121.542 120.570 -0.027 0.000 2.208 134 I HA -0.296 3.874 4.170 -0.000 0.000 0.245 134 I C 2.393 178.479 176.117 -0.051 0.000 1.097 134 I CA 1.261 62.544 61.300 -0.029 0.000 1.363 134 I CB -0.300 37.690 38.000 -0.017 0.000 1.051 134 I HN 0.303 nan 8.210 nan 0.000 0.413 135 E N 1.022 121.190 120.200 -0.052 0.000 2.267 135 E HA -0.200 4.150 4.350 -0.000 0.000 0.197 135 E C 2.194 178.734 176.600 -0.100 0.000 0.998 135 E CA 0.773 57.133 56.400 -0.067 0.000 0.830 135 E CB 0.025 29.692 29.700 -0.054 0.000 0.751 135 E HN 0.518 nan 8.360 nan 0.000 0.491 136 L N 0.290 121.452 121.223 -0.102 0.000 2.465 136 L HA -0.021 4.319 4.340 -0.000 0.000 0.224 136 L C 0.913 177.654 176.870 -0.216 0.000 1.145 136 L CA -0.231 54.526 54.840 -0.139 0.000 0.834 136 L CB 0.048 42.046 42.059 -0.102 0.000 0.944 136 L HN 0.190 nan 8.230 nan 0.000 0.451 137 C N -1.460 117.726 119.300 -0.190 0.000 2.362 137 C HA 0.175 4.635 4.460 -0.000 0.000 0.363 137 C C 1.814 176.616 174.990 -0.312 0.000 1.220 137 C CA -0.654 58.223 59.018 -0.234 0.000 2.379 137 C CB 0.967 28.641 27.740 -0.110 0.000 2.351 137 C HN 0.364 nan 8.230 nan 0.000 0.582 138 H N -0.372 118.565 119.070 -0.221 0.000 2.403 138 H HA 0.101 4.657 4.556 -0.000 0.000 0.298 138 H C 0.722 175.916 175.328 -0.224 0.000 1.059 138 H CA 1.132 57.035 56.048 -0.243 0.000 1.363 138 H CB 0.187 29.744 29.762 -0.341 0.000 1.410 138 H HN 0.351 nan 8.280 nan 0.000 0.528 139 R N 0.549 120.958 120.500 -0.152 0.000 2.808 139 R HA 0.327 4.667 4.340 -0.000 0.000 0.272 139 R C -0.892 175.440 176.300 0.054 0.000 0.995 139 R CA -0.807 55.258 56.100 -0.059 0.000 0.917 139 R CB 2.298 32.557 30.300 -0.068 0.000 1.217 139 R HN 0.047 nan 8.270 nan 0.000 0.471 140 I N 0.423 121.053 120.570 0.101 0.000 2.392 140 I HA 0.483 4.653 4.170 -0.000 0.000 0.295 140 I C 0.686 176.918 176.117 0.192 0.000 0.985 140 I CA -0.878 60.496 61.300 0.123 0.000 1.221 140 I CB 0.870 38.907 38.000 0.062 0.000 1.366 140 I HN 0.641 nan 8.210 nan 0.000 0.467 141 C N 4.218 123.637 119.300 0.198 0.000 2.971 141 C HA 0.916 5.376 4.460 -0.000 0.000 0.310 141 C C -0.395 174.708 174.990 0.188 0.000 1.285 141 C CA -0.539 58.581 59.018 0.170 0.000 1.593 141 C CB 1.597 29.377 27.740 0.067 0.000 2.076 141 C HN 1.085 nan 8.230 nan 0.000 0.472 142 H N -0.677 118.398 119.070 0.009 0.000 2.928 142 H HA 0.790 5.346 4.556 -0.000 0.000 0.371 142 H C -1.502 173.826 175.328 0.001 0.000 1.186 142 H CA -1.220 54.833 56.048 0.009 0.000 1.134 142 H CB 1.284 31.054 29.762 0.014 0.000 1.824 142 H HN 0.737 nan 8.280 nan 0.000 0.554 143 I N 3.233 123.677 120.570 -0.210 0.000 2.330 143 I HA 0.221 4.391 4.170 -0.000 0.000 0.286 143 I C -2.189 173.737 176.117 -0.318 0.000 1.025 143 I CA -2.158 58.986 61.300 -0.261 0.000 1.197 143 I CB 1.748 39.696 38.000 -0.086 0.000 1.358 143 I HN 0.517 nan 8.210 nan 0.000 0.467 144 P HA 0.212 nan 4.420 nan 0.000 0.244 144 P C -0.251 177.012 177.300 -0.062 0.000 1.769 144 P CA 0.014 62.982 63.100 -0.220 0.000 1.102 144 P CB 0.338 31.922 31.700 -0.193 0.000 1.937 145 A N 3.032 125.841 122.820 -0.018 0.000 2.242 145 A HA 0.354 4.674 4.320 -0.000 0.000 0.304 145 A C 0.565 178.175 177.584 0.043 0.000 1.100 145 A CA -0.694 51.351 52.037 0.014 0.000 0.860 145 A CB 0.125 19.139 19.000 0.022 0.000 1.168 145 A HN 0.380 nan 8.150 nan 0.000 0.503 146 N N 0.261 118.997 118.700 0.060 0.000 2.219 146 N HA -0.023 4.717 4.740 -0.000 0.000 0.263 146 N C -1.860 173.701 175.510 0.085 0.000 1.269 146 N CA -0.861 52.233 53.050 0.074 0.000 0.831 146 N CB 0.613 39.159 38.487 0.097 0.000 1.059 146 N HN 0.136 nan 8.380 nan 0.000 0.475 147 P HA -0.166 nan 4.420 nan 0.000 0.215 147 P C 1.062 178.409 177.300 0.078 0.000 1.157 147 P CA 1.581 64.719 63.100 0.064 0.000 0.863 147 P CB -0.009 31.722 31.700 0.051 0.000 0.787 148 Q N -2.053 117.805 119.800 0.098 0.000 2.437 148 Q HA -0.152 4.188 4.340 -0.000 0.000 0.210 148 Q C -0.023 176.133 176.000 0.260 0.000 0.972 148 Q CA 1.228 57.110 55.803 0.132 0.000 0.903 148 Q CB -0.285 28.515 28.738 0.103 0.000 0.967 148 Q HN 0.232 nan 8.270 nan 0.000 0.486 149 Y N 0.372 120.676 120.300 0.007 0.000 2.634 149 Y HA 0.299 4.849 4.550 0.000 0.000 0.300 149 Y C 0.380 176.284 175.900 0.007 0.000 0.977 149 Y CA -0.830 57.273 58.100 0.005 0.000 1.134 149 Y CB 0.900 39.361 38.460 0.000 0.000 1.161 149 Y HN 0.122 nan 8.280 nan 0.000 0.623 150 S N -1.677 114.032 115.700 0.016 0.000 2.470 150 S HA 0.004 4.474 4.470 -0.000 0.000 0.225 150 S C 0.894 175.463 174.600 -0.053 0.000 1.006 150 S CA 0.198 58.401 58.200 0.004 0.000 0.934 150 S CB 0.162 63.377 63.200 0.025 0.000 0.778 150 S HN 0.281 nan 8.310 nan 0.000 0.517 151 S N 3.507 119.127 115.700 -0.133 0.000 2.498 151 S HA 0.375 4.845 4.470 -0.000 0.000 0.314 151 S C -0.462 174.023 174.600 -0.192 0.000 1.141 151 S CA -0.525 57.586 58.200 -0.147 0.000 1.087 151 S CB -0.390 62.712 63.200 -0.163 0.000 1.178 151 S HN 0.258 nan 8.310 nan 0.000 0.533 152 L N 1.681 122.843 121.223 -0.100 0.000 2.354 152 L HA 0.588 4.928 4.340 -0.000 0.000 0.269 152 L C 0.294 177.138 176.870 -0.042 0.000 1.005 152 L CA -1.255 53.542 54.840 -0.073 0.000 0.819 152 L CB 0.118 42.163 42.059 -0.023 0.000 1.311 152 L HN 0.345 nan 8.230 nan 0.000 0.423 153 N N 0.589 119.267 118.700 -0.036 0.000 2.167 153 N HA -0.084 4.656 4.740 -0.000 0.000 0.258 153 N C 0.917 176.424 175.510 -0.004 0.000 1.241 153 N CA 0.351 53.387 53.050 -0.022 0.000 0.829 153 N CB 1.071 39.545 38.487 -0.020 0.000 1.072 153 N HN 0.585 nan 8.380 nan 0.000 0.466 154 V N 3.745 123.663 119.914 0.007 0.000 2.490 154 V HA -0.208 3.912 4.120 -0.000 0.000 0.250 154 V C 2.289 178.394 176.094 0.019 0.000 1.061 154 V CA 2.157 64.469 62.300 0.020 0.000 1.064 154 V CB -0.962 30.881 31.823 0.033 0.000 0.670 154 V HN 0.837 nan 8.190 nan 0.000 0.461 155 A N -0.798 122.029 122.820 0.011 0.000 2.014 155 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 155 A C 2.182 179.768 177.584 0.003 0.000 1.163 155 A CA 1.398 53.437 52.037 0.004 0.000 0.652 155 A CB -0.276 18.724 19.000 0.001 0.000 0.808 155 A HN 0.616 nan 8.150 nan 0.000 0.449 156 Q N -0.515 119.289 119.800 0.007 0.000 2.062 156 Q HA 0.039 4.379 4.340 -0.000 0.000 0.196 156 Q C 2.465 178.478 176.000 0.021 0.000 0.967 156 Q CA 1.152 56.962 55.803 0.011 0.000 0.832 156 Q CB -0.414 28.329 28.738 0.009 0.000 0.899 156 Q HN 0.623 nan 8.270 nan 0.000 0.442 157 A N 1.266 124.098 122.820 0.021 0.000 1.903 157 A HA -0.243 4.077 4.320 -0.000 0.000 0.219 157 A C 2.088 179.698 177.584 0.044 0.000 1.191 157 A CA 1.459 53.514 52.037 0.031 0.000 0.638 157 A CB -0.969 18.049 19.000 0.030 0.000 0.823 157 A HN 0.347 nan 8.150 nan 0.000 0.451 158 L N -1.258 119.985 121.223 0.033 0.000 2.046 158 L HA -0.258 4.082 4.340 -0.000 0.000 0.208 158 L C 2.979 179.848 176.870 -0.001 0.000 1.077 158 L CA 2.002 56.852 54.840 0.016 0.000 0.747 158 L CB -0.488 41.550 42.059 -0.035 0.000 0.896 158 L HN 0.625 nan 8.230 nan 0.000 0.432 159 Q N -0.012 119.797 119.800 0.016 0.000 2.050 159 Q HA -0.223 4.117 4.340 -0.000 0.000 0.202 159 Q C 2.391 178.478 176.000 0.145 0.000 0.980 159 Q CA 1.454 57.291 55.803 0.056 0.000 0.840 159 Q CB -0.010 28.752 28.738 0.041 0.000 0.898 159 Q HN 0.500 nan 8.270 nan 0.000 0.424 160 L N 0.004 121.302 121.223 0.125 0.000 1.989 160 L HA -0.238 4.102 4.340 -0.000 0.000 0.211 160 L C 2.599 179.584 176.870 0.191 0.000 1.071 160 L CA 1.264 56.214 54.840 0.183 0.000 0.749 160 L CB -0.813 41.310 42.059 0.107 0.000 0.890 160 L HN 0.311 nan 8.230 nan 0.000 0.431 161 A N -0.005 122.889 122.820 0.123 0.000 1.883 161 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 161 A C 2.492 180.167 177.584 0.153 0.000 1.186 161 A CA 1.996 54.096 52.037 0.105 0.000 0.624 161 A CB -0.739 18.341 19.000 0.133 0.000 0.822 161 A HN 0.447 nan 8.150 nan 0.000 0.444 162 A N -1.270 121.662 122.820 0.188 0.000 1.969 162 A HA -0.122 4.198 4.320 -0.000 0.000 0.218 162 A C 2.069 179.878 177.584 0.376 0.000 1.169 162 A CA 1.258 53.430 52.037 0.226 0.000 0.635 162 A CB -0.828 18.175 19.000 0.005 0.000 0.810 162 A HN 0.914 nan 8.150 nan 0.000 0.445 163 W N 1.060 122.467 121.300 0.179 0.000 2.378 163 W HA -0.146 4.514 4.660 0.000 0.000 0.313 163 W C 1.547 178.185 176.519 0.199 0.000 1.197 163 W CA 1.784 59.240 57.345 0.186 0.000 1.304 163 W CB -0.283 29.239 29.460 0.103 0.000 1.148 163 W HN 0.363 nan 8.180 nan 0.000 0.494 164 E N 1.171 121.186 120.200 -0.308 0.000 2.097 164 E HA -0.239 4.111 4.350 -0.000 0.000 0.196 164 E C 2.315 178.790 176.600 -0.208 0.000 1.000 164 E CA 1.794 57.983 56.400 -0.352 0.000 0.804 164 E CB -0.928 28.682 29.700 -0.149 0.000 0.740 164 E HN 0.447 nan 8.360 nan 0.000 0.454 165 L N 0.246 121.430 121.223 -0.065 0.000 2.056 165 L HA -0.152 4.188 4.340 -0.000 0.000 0.207 165 L C 2.860 179.790 176.870 0.100 0.000 1.078 165 L CA 1.187 56.028 54.840 0.003 0.000 0.749 165 L CB -0.368 41.679 42.059 -0.020 0.000 0.901 165 L HN 0.079 nan 8.230 nan 0.000 0.433 166 R N -0.653 120.001 120.500 0.258 0.000 2.083 166 R HA -0.272 4.068 4.340 -0.000 0.000 0.237 166 R C 2.460 178.766 176.300 0.010 0.000 1.137 166 R CA 1.984 58.226 56.100 0.238 0.000 0.951 166 R CB -0.595 29.926 30.300 0.369 0.000 0.851 166 R HN 0.245 nan 8.270 nan 0.000 0.434 167 Y N 0.448 120.520 120.300 -0.380 0.000 2.181 167 Y HA -0.155 4.395 4.550 0.000 0.000 0.288 167 Y C 2.157 177.933 175.900 -0.206 0.000 1.146 167 Y CA 1.831 59.678 58.100 -0.421 0.000 1.164 167 Y CB -0.273 37.713 38.460 -0.789 0.000 0.982 167 Y HN 0.273 nan 8.280 nan 0.000 0.515 168 A N -0.658 122.127 122.820 -0.058 0.000 2.066 168 A HA -0.040 4.280 4.320 -0.000 0.000 0.218 168 A C 2.054 179.582 177.584 -0.094 0.000 1.157 168 A CA 1.305 53.310 52.037 -0.054 0.000 0.670 168 A CB -0.719 18.254 19.000 -0.045 0.000 0.804 168 A HN 0.538 nan 8.150 nan 0.000 0.453 169 L N -0.785 120.370 121.223 -0.113 0.000 2.416 169 L HA 0.179 4.519 4.340 -0.000 0.000 0.216 169 L C 0.971 177.840 176.870 -0.002 0.000 1.098 169 L CA -0.189 54.580 54.840 -0.118 0.000 0.840 169 L CB -0.319 41.502 42.059 -0.395 0.000 0.981 169 L HN 0.288 nan 8.230 nan 0.000 0.462 170 L N 0.000 121.220 121.223 -0.005 0.000 2.949 170 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 170 L CA 0.000 54.840 54.840 0.001 0.000 0.813 170 L CB 0.000 42.004 42.059 -0.092 0.000 0.961 170 L HN 0.000 nan 8.230 nan 0.000 0.502