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 1e50_1_B DATA FIRST_RESID 2 DATA SEQUENCE PRVVPDQRSK FENEEFFRKL SRECEIKYTG FRDRPHEERQ ARFQNACRDG DATA SEQUENCE RSEIAFVATG TNLSLQFFPA SWXXXXRQTP SREYVDLERE AGKVYLKAPM DATA SEQUENCE ILNGVCVIWK GWIDLQRLDG MGCLEFDEER AQQE 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.306 177.300 0.010 0.000 1.155 2 P CA 0.000 63.100 63.100 -0.001 0.000 0.800 2 P CB 0.000 31.693 31.700 -0.011 0.000 0.726 3 R N 0.986 121.495 120.500 0.015 0.000 2.534 3 R HA 0.721 5.060 4.340 -0.001 0.000 0.301 3 R C -0.994 175.329 176.300 0.039 0.000 0.961 3 R CA -0.589 55.526 56.100 0.025 0.000 0.871 3 R CB 1.373 31.685 30.300 0.021 0.000 1.170 3 R HN 0.255 nan 8.270 nan 0.000 0.446 4 V N 1.740 121.681 119.914 0.045 0.000 3.130 4 V HA 0.729 4.849 4.120 -0.001 0.000 0.310 4 V C -0.120 176.012 176.094 0.063 0.000 1.158 4 V CA -0.991 61.348 62.300 0.064 0.000 1.029 4 V CB 1.646 33.509 31.823 0.067 0.000 1.057 4 V HN 0.546 nan 8.190 nan 0.000 0.436 5 V N -0.925 119.036 119.914 0.079 0.000 3.003 5 V HA 0.463 4.583 4.120 -0.001 0.000 0.305 5 V C -0.777 175.353 176.094 0.060 0.000 1.078 5 V CA -0.479 61.862 62.300 0.068 0.000 1.083 5 V CB 0.342 32.214 31.823 0.081 0.000 1.039 5 V HN 0.863 nan 8.190 nan 0.000 0.481 6 P HA -0.079 nan 4.420 nan 0.000 0.218 6 P C 0.130 177.456 177.300 0.043 0.000 1.148 6 P CA 1.422 64.546 63.100 0.041 0.000 0.822 6 P CB 0.170 31.889 31.700 0.031 0.000 0.784 7 D N -0.761 119.663 120.400 0.040 0.000 2.412 7 D HA 0.108 4.747 4.640 -0.001 0.000 0.276 7 D C 1.167 177.477 176.300 0.017 0.000 1.196 7 D CA -0.357 53.658 54.000 0.026 0.000 0.905 7 D CB 0.494 41.299 40.800 0.009 0.000 1.081 7 D HN -0.078 nan 8.370 nan 0.000 0.502 8 Q N 1.167 120.999 119.800 0.054 0.000 2.030 8 Q HA -0.196 4.144 4.340 -0.001 0.000 0.204 8 Q C 1.837 177.724 176.000 -0.190 0.000 0.986 8 Q CA 1.227 57.072 55.803 0.070 0.000 0.843 8 Q CB 0.166 29.094 28.738 0.316 0.000 0.904 8 Q HN 0.368 nan 8.270 nan 0.000 0.420 9 R N 0.431 120.622 120.500 -0.515 0.000 2.083 9 R HA -0.181 4.159 4.340 -0.001 0.000 0.237 9 R C 2.499 178.575 176.300 -0.374 0.000 1.137 9 R CA 1.712 57.241 56.100 -0.950 0.000 0.951 9 R CB -0.410 29.400 30.300 -0.816 0.000 0.851 9 R HN 0.155 nan 8.270 nan 0.000 0.434 10 S N 0.346 115.926 115.700 -0.200 0.000 2.359 10 S HA -0.247 4.222 4.470 -0.001 0.000 0.223 10 S C 1.941 176.504 174.600 -0.061 0.000 1.039 10 S CA 1.970 60.111 58.200 -0.099 0.000 1.042 10 S CB -0.284 62.886 63.200 -0.051 0.000 0.915 10 S HN 0.486 nan 8.310 nan 0.000 0.439 11 K N -0.722 119.660 120.400 -0.030 0.000 2.063 11 K HA -0.145 4.174 4.320 -0.001 0.000 0.208 11 K C 1.960 178.578 176.600 0.031 0.000 1.048 11 K CA 1.761 58.081 56.287 0.057 0.000 0.928 11 K CB -0.483 32.092 32.500 0.125 0.000 0.713 11 K HN 0.455 nan 8.250 nan 0.000 0.442 12 F N 2.047 121.786 119.950 -0.350 0.000 2.171 12 F HA -0.136 4.391 4.527 -0.000 0.000 0.300 12 F C 1.660 177.350 175.800 -0.184 0.000 1.090 12 F CA 1.759 59.423 58.000 -0.560 0.000 1.293 12 F CB 0.091 38.716 39.000 -0.625 0.000 1.013 12 F HN 0.155 nan 8.300 nan 0.000 0.486 13 E N -0.627 119.468 120.200 -0.175 0.000 2.122 13 E HA -0.104 4.245 4.350 -0.001 0.000 0.190 13 E C 1.570 178.102 176.600 -0.114 0.000 0.977 13 E CA 0.875 57.178 56.400 -0.161 0.000 0.820 13 E CB -0.164 29.488 29.700 -0.079 0.000 0.770 13 E HN 0.421 nan 8.360 nan 0.000 0.462 14 N N 0.924 119.590 118.700 -0.057 0.000 2.405 14 N HA 0.001 4.740 4.740 -0.001 0.000 0.175 14 N C 0.041 175.557 175.510 0.010 0.000 1.051 14 N CA 0.444 53.481 53.050 -0.022 0.000 0.899 14 N CB 0.336 38.818 38.487 -0.008 0.000 1.000 14 N HN 0.213 nan 8.380 nan 0.000 0.451 15 E N 1.140 121.382 120.200 0.069 0.000 2.259 15 E HA 0.023 4.373 4.350 -0.001 0.000 0.281 15 E C 0.606 177.239 176.600 0.054 0.000 1.027 15 E CA -0.189 56.273 56.400 0.104 0.000 0.838 15 E CB 1.727 31.560 29.700 0.222 0.000 1.066 15 E HN 0.228 nan 8.360 nan 0.000 0.401 16 E N 3.545 123.755 120.200 0.016 0.000 2.130 16 E HA -0.259 4.090 4.350 -0.001 0.000 0.196 16 E C 1.404 177.963 176.600 -0.067 0.000 0.998 16 E CA 1.080 57.463 56.400 -0.028 0.000 0.806 16 E CB -0.019 29.670 29.700 -0.018 0.000 0.738 16 E HN 0.662 nan 8.360 nan 0.000 0.459 17 F N 0.278 120.111 119.950 -0.196 0.000 2.095 17 F HA -0.210 4.317 4.527 -0.001 0.000 0.298 17 F C 1.578 177.145 175.800 -0.388 0.000 1.104 17 F CA 1.645 59.449 58.000 -0.326 0.000 1.232 17 F CB -0.385 38.336 39.000 -0.465 0.000 0.987 17 F HN 0.023 nan 8.300 nan 0.000 0.475 18 F N 0.667 120.483 119.950 -0.224 0.000 2.098 18 F HA -0.020 4.507 4.527 -0.001 0.000 0.294 18 F C 2.533 178.024 175.800 -0.515 0.000 1.107 18 F CA 1.568 59.308 58.000 -0.433 0.000 1.234 18 F CB -1.124 37.574 39.000 -0.504 0.000 1.002 18 F HN -0.218 nan 8.300 nan 0.000 0.472 19 R N 0.717 121.080 120.500 -0.228 0.000 2.112 19 R HA -0.198 4.142 4.340 -0.001 0.000 0.242 19 R C 1.872 178.039 176.300 -0.221 0.000 1.137 19 R CA 1.752 57.715 56.100 -0.227 0.000 0.944 19 R CB -0.718 29.490 30.300 -0.153 0.000 0.857 19 R HN 0.254 nan 8.270 nan 0.000 0.435 20 K N 0.261 120.516 120.400 -0.242 0.000 2.585 20 K HA -0.093 4.227 4.320 -0.001 0.000 0.194 20 K C 0.764 177.150 176.600 -0.356 0.000 1.037 20 K CA 0.586 56.722 56.287 -0.252 0.000 0.964 20 K CB 0.137 32.495 32.500 -0.237 0.000 0.787 20 K HN 0.054 nan 8.250 nan 0.000 0.488 21 L N -0.955 120.018 121.223 -0.417 0.000 3.039 21 L HA 0.037 4.376 4.340 -0.001 0.000 0.269 21 L C 1.449 178.164 176.870 -0.258 0.000 1.169 21 L CA 0.634 55.157 54.840 -0.528 0.000 0.986 21 L CB 0.799 42.392 42.059 -0.777 0.000 1.377 21 L HN -0.038 nan 8.230 nan 0.000 0.575 22 S N -1.178 114.424 115.700 -0.162 0.000 2.593 22 S HA 0.205 4.674 4.470 -0.001 0.000 0.217 22 S C 0.834 175.430 174.600 -0.006 0.000 0.966 22 S CA -0.208 57.984 58.200 -0.014 0.000 0.914 22 S CB -0.079 63.086 63.200 -0.058 0.000 0.776 22 S HN 0.237 nan 8.310 nan 0.000 0.523 23 R N 1.471 121.937 120.500 -0.057 0.000 2.599 23 R HA 0.351 4.690 4.340 -0.001 0.000 0.295 23 R C -0.883 175.397 176.300 -0.034 0.000 0.963 23 R CA -0.608 55.472 56.100 -0.032 0.000 0.883 23 R CB 1.149 31.427 30.300 -0.037 0.000 1.171 23 R HN 0.343 nan 8.270 nan 0.000 0.450 24 E N 2.358 122.548 120.200 -0.017 0.000 3.025 24 E HA -0.120 4.229 4.350 -0.001 0.000 0.248 24 E C -0.191 176.396 176.600 -0.023 0.000 0.938 24 E CA 0.659 57.042 56.400 -0.027 0.000 0.958 24 E CB -0.058 29.642 29.700 -0.000 0.000 0.898 24 E HN 0.534 nan 8.360 nan 0.000 0.537 25 C N 1.059 120.352 119.300 -0.012 0.000 3.171 25 C HA 0.439 4.898 4.460 -0.001 0.000 0.308 25 C C 0.173 175.168 174.990 0.007 0.000 1.334 25 C CA -1.284 57.742 59.018 0.013 0.000 1.473 25 C CB 1.068 28.827 27.740 0.032 0.000 1.866 25 C HN 0.782 nan 8.230 nan 0.000 0.465 26 E N 1.208 121.407 120.200 -0.001 0.000 2.585 26 E HA 0.305 4.655 4.350 -0.001 0.000 0.252 26 E C -0.347 176.245 176.600 -0.014 0.000 0.981 26 E CA 0.187 56.563 56.400 -0.040 0.000 0.943 26 E CB 0.287 29.978 29.700 -0.015 0.000 0.923 26 E HN 0.645 nan 8.360 nan 0.000 0.486 27 I N 1.155 121.650 120.570 -0.126 0.000 2.740 27 I HA 0.633 4.802 4.170 -0.001 0.000 0.303 27 I C -0.962 175.092 176.117 -0.105 0.000 1.044 27 I CA -1.086 60.131 61.300 -0.139 0.000 1.064 27 I CB 2.065 39.942 38.000 -0.205 0.000 1.249 27 I HN 0.319 nan 8.210 nan 0.000 0.433 28 K N 3.665 124.031 120.400 -0.056 0.000 2.535 28 K HA 0.285 4.605 4.320 -0.001 0.000 0.251 28 K C -1.627 174.989 176.600 0.027 0.000 0.942 28 K CA -0.670 55.602 56.287 -0.025 0.000 0.798 28 K CB 2.137 34.626 32.500 -0.019 0.000 1.267 28 K HN 0.665 nan 8.250 nan 0.000 0.434 29 Y N 2.790 123.022 120.300 -0.114 0.000 2.702 29 Y HA -0.018 4.532 4.550 -0.001 0.000 0.336 29 Y C 0.866 176.760 175.900 -0.011 0.000 1.235 29 Y CA 1.345 59.408 58.100 -0.061 0.000 1.492 29 Y CB 0.985 39.326 38.460 -0.198 0.000 1.308 29 Y HN 0.694 nan 8.280 nan 0.000 0.589 30 T N 1.708 115.974 114.554 -0.481 0.000 3.111 30 T HA 0.364 4.714 4.350 -0.001 0.000 0.284 30 T C 0.604 174.958 174.700 -0.578 0.000 0.983 30 T CA 0.079 61.925 62.100 -0.423 0.000 0.900 30 T CB -0.655 68.097 68.868 -0.193 0.000 1.132 30 T HN 0.831 nan 8.240 nan 0.000 0.531 31 G N 0.894 108.990 108.800 -1.174 0.000 2.527 31 G HA2 0.421 4.381 3.960 -0.001 0.000 0.248 31 G HA3 0.421 4.381 3.960 -0.001 0.000 0.248 31 G C -0.053 174.768 174.900 -0.132 0.000 1.231 31 G CA -0.704 44.064 45.100 -0.553 0.000 0.838 31 G HN 0.350 nan 8.290 nan 0.000 0.570 32 F N -0.552 119.319 119.950 -0.133 0.000 3.019 32 F HA -0.232 4.295 4.527 -0.001 0.000 0.259 32 F C 2.012 177.771 175.800 -0.069 0.000 0.976 32 F CA 0.776 58.747 58.000 -0.050 0.000 0.876 32 F CB -1.202 37.816 39.000 0.030 0.000 0.784 32 F HN 0.626 nan 8.300 nan 0.000 0.786 33 R N 2.319 122.808 120.500 -0.017 0.000 2.133 33 R HA -0.226 4.113 4.340 -0.001 0.000 0.245 33 R C 0.798 177.119 176.300 0.033 0.000 1.137 33 R CA 2.394 58.480 56.100 -0.024 0.000 0.947 33 R CB -0.464 29.799 30.300 -0.062 0.000 0.865 33 R HN 0.518 nan 8.270 nan 0.000 0.437 34 D N 0.783 121.207 120.400 0.040 0.000 2.500 34 D HA 0.235 4.874 4.640 -0.001 0.000 0.219 34 D C -0.585 175.768 176.300 0.087 0.000 1.137 34 D CA -0.258 53.773 54.000 0.052 0.000 0.946 34 D CB 0.380 41.199 40.800 0.031 0.000 1.022 34 D HN -0.002 nan 8.370 nan 0.000 0.518 35 R N 1.465 122.025 120.500 0.100 0.000 2.728 35 R HA 0.359 4.699 4.340 -0.001 0.000 0.274 35 R C -2.983 173.372 176.300 0.091 0.000 1.032 35 R CA -1.464 54.699 56.100 0.105 0.000 0.866 35 R CB 0.112 30.504 30.300 0.153 0.000 1.263 35 R HN 0.158 nan 8.270 nan 0.000 0.475 36 P HA 0.041 nan 4.420 nan 0.000 0.263 36 P C 0.595 177.951 177.300 0.093 0.000 1.195 36 P CA 0.300 63.447 63.100 0.079 0.000 0.762 36 P CB 0.276 32.008 31.700 0.053 0.000 0.799 37 H N 4.071 123.163 119.070 0.038 0.000 2.394 37 H HA -0.255 4.301 4.556 -0.001 0.000 0.297 37 H C 1.725 177.076 175.328 0.037 0.000 1.113 37 H CA 2.444 58.517 56.048 0.043 0.000 1.277 37 H CB 0.189 29.971 29.762 0.033 0.000 1.370 37 H HN 0.594 nan 8.280 nan 0.000 0.506 38 E N -0.046 120.197 120.200 0.070 0.000 2.058 38 E HA -0.283 4.066 4.350 -0.001 0.000 0.194 38 E C 2.247 178.816 176.600 -0.051 0.000 0.997 38 E CA 1.534 57.942 56.400 0.013 0.000 0.801 38 E CB -0.412 29.314 29.700 0.043 0.000 0.746 38 E HN 0.779 nan 8.360 nan 0.000 0.450 39 E N 1.271 121.444 120.200 -0.045 0.000 2.047 39 E HA -0.199 4.151 4.350 -0.001 0.000 0.191 39 E C 2.373 178.895 176.600 -0.130 0.000 0.987 39 E CA 0.907 57.255 56.400 -0.086 0.000 0.799 39 E CB 0.003 29.658 29.700 -0.075 0.000 0.752 39 E HN 0.218 nan 8.360 nan 0.000 0.449 40 R N 0.224 120.671 120.500 -0.090 0.000 2.103 40 R HA -0.206 4.134 4.340 -0.001 0.000 0.242 40 R C 2.612 178.910 176.300 -0.004 0.000 1.142 40 R CA 1.985 58.086 56.100 0.001 0.000 0.960 40 R CB -0.362 29.978 30.300 0.066 0.000 0.858 40 R HN 0.384 nan 8.270 nan 0.000 0.439 41 Q N -0.041 119.672 119.800 -0.145 0.000 2.096 41 Q HA -0.146 4.193 4.340 -0.001 0.000 0.204 41 Q C 2.226 178.212 176.000 -0.023 0.000 0.982 41 Q CA 1.650 57.388 55.803 -0.110 0.000 0.850 41 Q CB -0.143 28.503 28.738 -0.154 0.000 0.901 41 Q HN 0.406 nan 8.270 nan 0.000 0.422 42 A N 1.077 123.861 122.820 -0.060 0.000 1.872 42 A HA -0.155 4.165 4.320 -0.001 0.000 0.214 42 A C 2.003 179.535 177.584 -0.086 0.000 1.187 42 A CA 0.871 52.870 52.037 -0.063 0.000 0.614 42 A CB -0.271 18.683 19.000 -0.076 0.000 0.826 42 A HN 0.133 nan 8.150 nan 0.000 0.442 43 R N -1.107 119.306 120.500 -0.145 0.000 2.094 43 R HA -0.194 4.146 4.340 -0.001 0.000 0.239 43 R C 1.930 178.201 176.300 -0.049 0.000 1.137 43 R CA 1.721 57.711 56.100 -0.183 0.000 0.943 43 R CB -1.498 28.521 30.300 -0.468 0.000 0.850 43 R HN 0.608 nan 8.270 nan 0.000 0.433 44 F N 2.243 122.046 119.950 -0.244 0.000 2.091 44 F HA -0.249 4.278 4.527 -0.000 0.000 0.299 44 F C 2.471 178.117 175.800 -0.256 0.000 1.103 44 F CA 1.750 59.443 58.000 -0.512 0.000 1.228 44 F CB -0.290 38.236 39.000 -0.791 0.000 0.984 44 F HN 0.055 nan 8.300 nan 0.000 0.477 45 Q N -0.146 119.504 119.800 -0.249 0.000 2.123 45 Q HA -0.171 4.169 4.340 -0.001 0.000 0.199 45 Q C 2.024 177.894 176.000 -0.216 0.000 0.966 45 Q CA 1.247 56.884 55.803 -0.276 0.000 0.845 45 Q CB -0.253 28.436 28.738 -0.082 0.000 0.907 45 Q HN 0.509 nan 8.270 nan 0.000 0.439 46 N N 0.602 119.220 118.700 -0.137 0.000 2.120 46 N HA -0.133 4.607 4.740 -0.001 0.000 0.188 46 N C 1.684 177.151 175.510 -0.072 0.000 1.024 46 N CA 1.284 54.286 53.050 -0.080 0.000 0.852 46 N CB -0.170 38.287 38.487 -0.050 0.000 1.003 46 N HN 0.181 nan 8.380 nan 0.000 0.424 47 A N 0.743 123.509 122.820 -0.089 0.000 1.930 47 A HA -0.113 4.207 4.320 -0.001 0.000 0.217 47 A C 2.685 180.223 177.584 -0.077 0.000 1.175 47 A CA 1.025 53.040 52.037 -0.037 0.000 0.627 47 A CB -0.943 18.071 19.000 0.024 0.000 0.815 47 A HN 0.406 nan 8.150 nan 0.000 0.443 48 C N -0.930 118.214 119.300 -0.259 0.000 2.425 48 C HA -0.055 4.405 4.460 -0.001 0.000 0.277 48 C C 2.821 177.743 174.990 -0.113 0.000 1.280 48 C CA 1.028 59.901 59.018 -0.242 0.000 1.744 48 C CB -1.272 26.132 27.740 -0.561 0.000 1.989 48 C HN 0.576 nan 8.230 nan 0.000 0.491 49 R N 0.510 120.947 120.500 -0.105 0.000 2.189 49 R HA -0.070 4.270 4.340 -0.001 0.000 0.218 49 R C 1.056 177.367 176.300 0.018 0.000 1.074 49 R CA 0.977 57.049 56.100 -0.046 0.000 0.991 49 R CB -0.251 30.026 30.300 -0.039 0.000 0.883 49 R HN 0.592 nan 8.270 nan 0.000 0.457 50 D N -0.827 119.600 120.400 0.044 0.000 2.340 50 D HA 0.065 4.704 4.640 -0.001 0.000 0.220 50 D C 1.074 177.502 176.300 0.214 0.000 1.039 50 D CA 0.774 54.848 54.000 0.124 0.000 0.866 50 D CB 0.706 41.568 40.800 0.103 0.000 0.913 50 D HN 0.382 nan 8.370 nan 0.000 0.523 51 G N 1.564 110.423 108.800 0.097 0.000 2.143 51 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.249 51 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.249 51 G C 0.112 175.023 174.900 0.018 0.000 0.981 51 G CA 0.149 45.227 45.100 -0.038 0.000 0.665 51 G HN 0.407 nan 8.290 nan 0.000 0.528 52 R N -0.710 119.815 120.500 0.041 0.000 2.837 52 R HA 0.946 5.286 4.340 -0.001 0.000 0.271 52 R C -0.340 175.915 176.300 -0.074 0.000 0.993 52 R CA -0.496 55.505 56.100 -0.165 0.000 0.931 52 R CB 1.724 31.998 30.300 -0.043 0.000 1.206 52 R HN 0.699 nan 8.270 nan 0.000 0.474 53 S N -0.488 115.108 115.700 -0.173 0.000 2.615 53 S HA 0.374 4.843 4.470 -0.001 0.000 0.268 53 S C -1.837 172.773 174.600 0.018 0.000 1.146 53 S CA -0.915 57.333 58.200 0.080 0.000 0.818 53 S CB 1.178 64.544 63.200 0.277 0.000 1.111 53 S HN 0.669 nan 8.310 nan 0.000 0.465 54 E N 1.771 122.090 120.200 0.199 0.000 2.235 54 E HA 0.519 4.868 4.350 -0.001 0.000 0.252 54 E C -1.220 175.434 176.600 0.091 0.000 0.886 54 E CA -0.311 56.116 56.400 0.044 0.000 0.767 54 E CB 1.553 31.250 29.700 -0.005 0.000 1.205 54 E HN 0.462 nan 8.360 nan 0.000 0.421 55 I N 2.260 122.799 120.570 -0.052 0.000 2.447 55 I HA 0.467 4.637 4.170 -0.001 0.000 0.287 55 I C -0.296 175.750 176.117 -0.117 0.000 1.023 55 I CA -0.784 60.494 61.300 -0.037 0.000 1.083 55 I CB 1.804 39.778 38.000 -0.043 0.000 1.245 55 I HN 0.473 nan 8.210 nan 0.000 0.434 56 A N 5.899 128.678 122.820 -0.069 0.000 2.312 56 A HA 0.738 5.058 4.320 -0.001 0.000 0.328 56 A C -0.916 176.634 177.584 -0.057 0.000 1.158 56 A CA -0.326 51.692 52.037 -0.032 0.000 0.821 56 A CB 0.435 19.444 19.000 0.014 0.000 1.170 56 A HN 0.526 nan 8.150 nan 0.000 0.490 57 F N 2.371 122.380 119.950 0.098 0.000 2.438 57 F HA 0.232 4.759 4.527 -0.001 0.000 0.360 57 F C 1.515 177.330 175.800 0.025 0.000 1.118 57 F CA 0.048 58.086 58.000 0.063 0.000 1.164 57 F CB 0.953 39.978 39.000 0.042 0.000 1.131 57 F HN 0.329 nan 8.300 nan 0.000 0.527 58 V N 3.361 123.361 119.914 0.143 0.000 2.287 58 V HA -0.368 3.751 4.120 -0.001 0.000 0.248 58 V C 2.332 178.472 176.094 0.077 0.000 1.053 58 V CA 2.240 64.588 62.300 0.081 0.000 1.027 58 V CB -1.077 30.770 31.823 0.040 0.000 0.646 58 V HN 0.917 nan 8.190 nan 0.000 0.447 59 A N 0.042 122.911 122.820 0.081 0.000 1.908 59 A HA -0.230 4.090 4.320 -0.001 0.000 0.218 59 A C 2.257 179.862 177.584 0.036 0.000 1.181 59 A CA 2.673 54.736 52.037 0.043 0.000 0.627 59 A CB -0.782 18.231 19.000 0.023 0.000 0.818 59 A HN 0.553 nan 8.150 nan 0.000 0.445 60 T N -1.794 112.792 114.554 0.053 0.000 3.040 60 T HA 0.411 4.761 4.350 -0.001 0.000 0.250 60 T C 1.252 175.996 174.700 0.074 0.000 1.058 60 T CA 0.738 62.862 62.100 0.039 0.000 0.988 60 T CB 0.413 69.275 68.868 -0.009 0.000 0.993 60 T HN 1.503 nan 8.240 nan 0.000 0.519 61 G N 2.503 111.362 108.800 0.099 0.000 2.179 61 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.257 61 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.257 61 G C 0.171 175.146 174.900 0.125 0.000 1.010 61 G CA 0.298 45.453 45.100 0.092 0.000 0.736 61 G HN 0.506 nan 8.290 nan 0.000 0.513 62 T N 1.862 116.534 114.554 0.197 0.000 2.738 62 T HA 0.321 4.670 4.350 -0.001 0.000 0.294 62 T C 0.539 175.395 174.700 0.259 0.000 0.914 62 T CA -0.312 61.941 62.100 0.255 0.000 1.052 62 T CB 0.478 69.541 68.868 0.327 0.000 0.897 62 T HN 0.351 nan 8.240 nan 0.000 0.522 63 N N 3.506 122.298 118.700 0.153 0.000 2.518 63 N HA 0.448 5.187 4.740 -0.001 0.000 0.283 63 N C -0.736 174.824 175.510 0.083 0.000 1.119 63 N CA -0.270 52.830 53.050 0.084 0.000 0.983 63 N CB 1.313 39.817 38.487 0.028 0.000 1.139 63 N HN 0.465 nan 8.380 nan 0.000 0.465 64 L N 0.642 121.870 121.223 0.008 0.000 2.431 64 L HA 0.268 4.608 4.340 -0.001 0.000 0.266 64 L C -0.161 176.630 176.870 -0.131 0.000 0.978 64 L CA -0.616 54.200 54.840 -0.040 0.000 0.822 64 L CB 2.208 44.228 42.059 -0.065 0.000 1.310 64 L HN 0.374 nan 8.230 nan 0.000 0.409 65 S N 3.385 119.011 115.700 -0.123 0.000 2.442 65 S HA 0.743 5.213 4.470 -0.001 0.000 0.297 65 S C -0.739 173.717 174.600 -0.240 0.000 1.131 65 S CA -0.477 57.631 58.200 -0.154 0.000 1.092 65 S CB 0.404 63.541 63.200 -0.106 0.000 0.998 65 S HN 0.414 nan 8.310 nan 0.000 0.478 66 L N 4.402 125.401 121.223 -0.374 0.000 2.342 66 L HA 0.581 4.921 4.340 -0.001 0.000 0.271 66 L C -0.260 176.190 176.870 -0.700 0.000 1.008 66 L CA -0.760 53.746 54.840 -0.557 0.000 0.818 66 L CB 1.925 43.497 42.059 -0.811 0.000 1.296 66 L HN 0.527 nan 8.230 nan 0.000 0.427 67 Q N 2.612 122.096 119.800 -0.527 0.000 2.341 67 Q HA 0.369 4.709 4.340 -0.001 0.000 0.268 67 Q C -1.327 174.495 176.000 -0.297 0.000 1.013 67 Q CA -0.559 55.044 55.803 -0.333 0.000 0.798 67 Q CB 2.012 30.737 28.738 -0.023 0.000 1.253 67 Q HN 0.407 nan 8.270 nan 0.000 0.457 68 F N 3.254 123.109 119.950 -0.159 0.000 2.640 68 F HA 0.330 4.856 4.527 -0.001 0.000 0.354 68 F C -0.458 174.866 175.800 -0.794 0.000 1.213 68 F CA -0.261 57.580 58.000 -0.266 0.000 1.314 68 F CB -0.550 38.296 39.000 -0.257 0.000 1.679 68 F HN 0.341 nan 8.300 nan 0.000 0.622 69 F N -0.421 119.441 119.950 -0.147 0.000 2.645 69 F HA 0.521 5.048 4.527 -0.000 0.000 0.310 69 F C -2.548 172.884 175.800 -0.614 0.000 1.102 69 F CA -3.050 54.649 58.000 -0.501 0.000 0.952 69 F CB 1.407 40.282 39.000 -0.208 0.000 1.326 69 F HN -0.135 nan 8.300 nan 0.000 0.456 70 P HA 0.120 nan 4.420 nan 0.000 0.268 70 P C 0.107 177.421 177.300 0.023 0.000 1.205 70 P CA 0.291 63.323 63.100 -0.113 0.000 0.771 70 P CB 0.903 32.597 31.700 -0.009 0.000 0.858 71 A N 3.043 125.904 122.820 0.068 0.000 1.997 71 A HA -0.274 4.046 4.320 -0.001 0.000 0.221 71 A C 2.440 180.012 177.584 -0.020 0.000 1.172 71 A CA 2.611 54.654 52.037 0.010 0.000 0.645 71 A CB -1.899 17.114 19.000 0.022 0.000 0.813 71 A HN 0.607 nan 8.150 nan 0.000 0.454 72 S N -3.531 112.206 115.700 0.061 0.000 2.359 72 S HA 0.146 4.615 4.470 -0.001 0.000 0.224 72 S C 0.759 175.532 174.600 0.290 0.000 1.035 72 S CA 1.320 59.608 58.200 0.146 0.000 1.018 72 S CB -0.190 63.101 63.200 0.153 0.000 0.876 72 S HN 0.813 nan 8.310 nan 0.000 0.448 79 Q N 0.523 120.344 119.800 0.035 0.000 2.795 79 Q HA 0.570 4.910 4.340 -0.001 0.000 0.225 79 Q C -0.336 175.817 176.000 0.256 0.000 0.967 79 Q CA -0.111 55.748 55.803 0.093 0.000 1.105 79 Q CB 0.471 29.234 28.738 0.042 0.000 1.759 79 Q HN 1.682 nan 8.270 nan 0.000 0.514 80 T N 5.382 120.049 114.554 0.188 0.000 2.928 80 T HA 0.458 4.807 4.350 -0.001 0.000 0.305 80 T C -1.595 173.228 174.700 0.206 0.000 1.035 80 T CA 0.307 62.517 62.100 0.183 0.000 1.145 80 T CB 0.461 69.386 68.868 0.095 0.000 0.963 80 T HN 0.706 nan 8.240 nan 0.000 0.545 81 P HA 0.210 nan 4.420 nan 0.000 0.274 81 P C -0.225 177.099 177.300 0.040 0.000 1.231 81 P CA -0.597 62.484 63.100 -0.033 0.000 0.790 81 P CB 0.678 32.186 31.700 -0.321 0.000 0.951 82 S N 2.121 117.875 115.700 0.090 0.000 2.624 82 S HA 0.211 4.681 4.470 -0.001 0.000 0.263 82 S C 1.210 175.876 174.600 0.110 0.000 1.287 82 S CA -0.678 57.591 58.200 0.115 0.000 0.990 82 S CB 0.673 63.970 63.200 0.161 0.000 0.950 82 S HN 0.370 nan 8.310 nan 0.000 0.561 83 R N 0.268 120.810 120.500 0.071 0.000 2.341 83 R HA -0.034 4.306 4.340 -0.001 0.000 0.213 83 R C 1.998 178.318 176.300 0.034 0.000 1.082 83 R CA 1.081 57.203 56.100 0.036 0.000 1.017 83 R CB -0.267 30.041 30.300 0.014 0.000 0.860 83 R HN 0.827 nan 8.270 nan 0.000 0.473 84 E N -0.097 120.152 120.200 0.082 0.000 2.216 84 E HA -0.141 4.208 4.350 -0.001 0.000 0.192 84 E C 0.609 177.118 176.600 -0.152 0.000 0.988 84 E CA 0.915 57.309 56.400 -0.010 0.000 0.834 84 E CB 0.245 29.970 29.700 0.041 0.000 0.772 84 E HN 0.385 nan 8.360 nan 0.000 0.479 85 Y N -1.174 119.124 120.300 -0.004 0.000 2.462 85 Y HA 0.234 4.784 4.550 -0.000 0.000 0.253 85 Y C -0.074 175.738 175.900 -0.146 0.000 1.095 85 Y CA -0.065 58.026 58.100 -0.014 0.000 1.283 85 Y CB 1.570 40.032 38.460 0.003 0.000 1.138 85 Y HN -0.223 nan 8.280 nan 0.000 0.522 86 V N 1.091 120.996 119.914 -0.016 0.000 2.555 86 V HA 0.190 4.310 4.120 -0.001 0.000 0.283 86 V C -1.409 174.656 176.094 -0.048 0.000 1.020 86 V CA -0.965 61.255 62.300 -0.135 0.000 0.883 86 V CB 1.640 33.353 31.823 -0.183 0.000 1.030 86 V HN -0.023 nan 8.190 nan 0.000 0.448 87 D N 4.078 124.474 120.400 -0.007 0.000 2.381 87 D HA 0.449 5.089 4.640 -0.001 0.000 0.235 87 D C 0.423 176.756 176.300 0.055 0.000 1.068 87 D CA -0.243 53.770 54.000 0.022 0.000 0.832 87 D CB 2.154 42.965 40.800 0.019 0.000 1.101 87 D HN 0.415 nan 8.370 nan 0.000 0.515 88 L N 2.829 124.066 121.223 0.022 0.000 2.616 88 L HA 0.140 4.480 4.340 -0.001 0.000 0.229 88 L C 1.588 178.473 176.870 0.025 0.000 1.110 88 L CA 0.218 55.078 54.840 0.034 0.000 0.884 88 L CB 0.447 42.512 42.059 0.010 0.000 1.115 88 L HN 0.344 nan 8.230 nan 0.000 0.481 89 E N -0.109 120.091 120.200 0.000 0.000 2.094 89 E HA -0.048 4.302 4.350 -0.001 0.000 0.193 89 E C 1.714 178.283 176.600 -0.050 0.000 0.950 89 E CA -0.070 56.317 56.400 -0.021 0.000 0.842 89 E CB -0.077 29.604 29.700 -0.033 0.000 0.816 89 E HN 0.131 nan 8.360 nan 0.000 0.465 90 R N 1.135 121.575 120.500 -0.100 0.000 2.351 90 R HA -0.251 4.089 4.340 -0.001 0.000 0.266 90 R C -0.131 176.063 176.300 -0.177 0.000 1.119 90 R CA 1.771 57.746 56.100 -0.209 0.000 0.985 90 R CB 0.012 30.049 30.300 -0.438 0.000 0.901 90 R HN 0.169 nan 8.270 nan 0.000 0.475 91 E N -1.345 118.816 120.200 -0.065 0.000 2.466 91 E HA 0.235 4.585 4.350 -0.001 0.000 0.308 91 E C -1.391 175.214 176.600 0.008 0.000 0.933 91 E CA -0.022 56.362 56.400 -0.028 0.000 0.800 91 E CB 1.585 31.288 29.700 0.006 0.000 1.434 91 E HN 0.429 nan 8.360 nan 0.000 0.389 92 A N 1.201 124.014 122.820 -0.012 0.000 2.613 92 A HA 0.307 4.627 4.320 -0.001 0.000 0.230 92 A C 1.455 179.042 177.584 0.006 0.000 1.051 92 A CA 1.619 53.656 52.037 0.000 0.000 0.754 92 A CB -0.208 18.786 19.000 -0.009 0.000 0.979 92 A HN 1.053 nan 8.150 nan 0.000 0.510 93 G N 1.081 109.895 108.800 0.023 0.000 2.363 93 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.238 93 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.238 93 G C 0.274 175.210 174.900 0.061 0.000 1.062 93 G CA 1.000 46.119 45.100 0.032 0.000 0.629 93 G HN 1.555 nan 8.290 nan 0.000 0.514 94 K N -0.885 119.557 120.400 0.070 0.000 2.378 94 K HA 0.863 5.183 4.320 -0.001 0.000 0.244 94 K C -1.332 175.374 176.600 0.176 0.000 1.039 94 K CA -0.851 55.512 56.287 0.128 0.000 0.863 94 K CB 3.054 35.611 32.500 0.095 0.000 1.326 94 K HN 0.684 nan 8.250 nan 0.000 0.460 95 V N 1.600 121.641 119.914 0.211 0.000 2.588 95 V HA 0.406 4.525 4.120 -0.001 0.000 0.304 95 V C -1.810 174.393 176.094 0.183 0.000 1.042 95 V CA -0.646 61.774 62.300 0.201 0.000 0.877 95 V CB 1.142 33.036 31.823 0.118 0.000 0.996 95 V HN 0.669 nan 8.190 nan 0.000 0.425 96 Y N 6.400 126.746 120.300 0.077 0.000 2.313 96 Y HA 0.660 5.209 4.550 -0.001 0.000 0.332 96 Y C 0.194 176.080 175.900 -0.023 0.000 1.071 96 Y CA -0.404 57.751 58.100 0.092 0.000 1.169 96 Y CB 1.410 39.904 38.460 0.056 0.000 1.192 96 Y HN 0.475 nan 8.280 nan 0.000 0.487 97 L N 3.971 125.247 121.223 0.089 0.000 2.362 97 L HA 0.603 4.942 4.340 -0.001 0.000 0.271 97 L C -0.577 176.432 176.870 0.230 0.000 1.002 97 L CA -1.022 53.784 54.840 -0.057 0.000 0.818 97 L CB 2.215 44.121 42.059 -0.254 0.000 1.298 97 L HN 0.439 nan 8.230 nan 0.000 0.420 98 K N 2.143 122.679 120.400 0.226 0.000 2.397 98 K HA 0.856 5.175 4.320 -0.001 0.000 0.253 98 K C -1.554 175.424 176.600 0.631 0.000 0.932 98 K CA -0.467 56.002 56.287 0.303 0.000 0.795 98 K CB 2.105 34.512 32.500 -0.154 0.000 1.159 98 K HN 0.737 nan 8.250 nan 0.000 0.424 99 A N 5.444 128.624 122.820 0.599 0.000 2.442 99 A HA 0.508 4.827 4.320 -0.001 0.000 0.284 99 A C -2.891 174.893 177.584 0.334 0.000 1.058 99 A CA -1.443 50.871 52.037 0.462 0.000 0.738 99 A CB 1.306 20.458 19.000 0.253 0.000 1.242 99 A HN 0.478 nan 8.150 nan 0.000 0.421 100 P HA 0.707 nan 4.420 nan 0.000 0.281 100 P C -0.315 177.052 177.300 0.112 0.000 1.249 100 P CA -0.353 62.856 63.100 0.181 0.000 0.810 100 P CB 1.139 32.940 31.700 0.169 0.000 1.008 101 M N -0.491 119.166 119.600 0.096 0.000 3.015 101 M HA 0.457 4.936 4.480 -0.001 0.000 0.272 101 M C -2.043 174.308 176.300 0.085 0.000 1.085 101 M CA -0.752 54.592 55.300 0.072 0.000 0.795 101 M CB 1.090 33.744 32.600 0.090 0.000 1.632 101 M HN -0.018 nan 8.290 nan 0.000 0.535 102 I N 2.729 123.345 120.570 0.078 0.000 2.354 102 I HA 0.425 4.594 4.170 -0.001 0.000 0.286 102 I C -1.333 174.877 176.117 0.154 0.000 1.007 102 I CA -0.835 60.525 61.300 0.101 0.000 1.167 102 I CB 1.658 39.695 38.000 0.061 0.000 1.320 102 I HN 0.520 nan 8.210 nan 0.000 0.458 103 L N 8.089 129.467 121.223 0.257 0.000 2.287 103 L HA 0.493 4.833 4.340 -0.001 0.000 0.287 103 L C 0.259 177.356 176.870 0.379 0.000 1.022 103 L CA -0.014 55.025 54.840 0.332 0.000 0.814 103 L CB 0.560 42.921 42.059 0.503 0.000 1.217 103 L HN 0.498 nan 8.230 nan 0.000 0.420 104 N N 4.568 123.384 118.700 0.193 0.000 2.699 104 N HA -0.218 4.521 4.740 -0.001 0.000 0.256 104 N C 1.012 176.658 175.510 0.227 0.000 0.993 104 N CA 1.300 54.429 53.050 0.132 0.000 0.759 104 N CB -1.134 37.350 38.487 -0.004 0.000 0.906 104 N HN 1.222 nan 8.380 nan 0.000 0.541 105 G N -2.539 106.365 108.800 0.174 0.000 2.162 105 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.260 105 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.260 105 G C 0.084 175.088 174.900 0.173 0.000 0.976 105 G CA 0.888 46.078 45.100 0.150 0.000 0.655 105 G HN 1.438 nan 8.290 nan 0.000 0.533 106 V N -1.521 118.532 119.914 0.233 0.000 2.588 106 V HA 0.697 4.816 4.120 -0.001 0.000 0.304 106 V C 0.577 176.756 176.094 0.141 0.000 1.042 106 V CA -0.934 61.476 62.300 0.183 0.000 0.877 106 V CB 1.542 33.427 31.823 0.102 0.000 0.996 106 V HN 0.626 nan 8.190 nan 0.000 0.425 107 C N 6.760 126.094 119.300 0.057 0.000 2.657 107 C HA 0.572 5.031 4.460 -0.001 0.000 0.404 107 C C 0.697 175.605 174.990 -0.137 0.000 1.369 107 C CA 0.310 59.299 59.018 -0.049 0.000 1.665 107 C CB -1.108 26.543 27.740 -0.147 0.000 2.453 107 C HN 1.129 nan 8.230 nan 0.000 0.599 108 V N 3.132 123.030 119.914 -0.027 0.000 3.158 108 V HA 0.779 4.898 4.120 -0.001 0.000 0.311 108 V C -0.742 175.379 176.094 0.045 0.000 1.181 108 V CA -0.912 61.363 62.300 -0.042 0.000 1.054 108 V CB 2.070 33.979 31.823 0.143 0.000 1.085 108 V HN 0.625 nan 8.190 nan 0.000 0.446 109 I N 1.014 121.628 120.570 0.074 0.000 2.499 109 I HA 0.373 4.542 4.170 -0.001 0.000 0.288 109 I C -1.493 174.790 176.117 0.277 0.000 1.048 109 I CA -0.191 61.206 61.300 0.161 0.000 1.062 109 I CB 2.122 40.168 38.000 0.077 0.000 1.238 109 I HN 0.925 nan 8.210 nan 0.000 0.426 110 W N 8.121 129.518 121.300 0.163 0.000 2.331 110 W HA 0.438 5.098 4.660 -0.000 0.000 0.306 110 W C -0.779 175.840 176.519 0.166 0.000 1.162 110 W CA -0.300 57.165 57.345 0.200 0.000 1.232 110 W CB 0.829 30.417 29.460 0.213 0.000 1.235 110 W HN 0.303 nan 8.180 nan 0.000 0.479 111 K N 5.299 125.591 120.400 -0.180 0.000 2.378 111 K HA 0.840 5.159 4.320 -0.001 0.000 0.252 111 K C -0.229 175.964 176.600 -0.678 0.000 0.931 111 K CA -0.970 55.196 56.287 -0.200 0.000 0.794 111 K CB 2.089 34.558 32.500 -0.052 0.000 1.181 111 K HN 0.685 nan 8.250 nan 0.000 0.425 112 G N 1.696 110.189 108.800 -0.511 0.000 2.349 112 G HA2 0.420 4.380 3.960 -0.001 0.000 0.294 112 G HA3 0.420 4.380 3.960 -0.001 0.000 0.294 112 G C -2.212 172.512 174.900 -0.293 0.000 1.380 112 G CA -0.984 43.755 45.100 -0.602 0.000 0.811 112 G HN 0.597 nan 8.290 nan 0.000 0.519 113 W N -0.539 120.534 121.300 -0.379 0.000 2.962 113 W HA 0.849 5.508 4.660 -0.001 0.000 0.341 113 W C -1.726 174.678 176.519 -0.191 0.000 1.155 113 W CA -1.531 55.536 57.345 -0.463 0.000 1.165 113 W CB 1.285 30.069 29.460 -1.126 0.000 1.435 113 W HN 0.518 nan 8.180 nan 0.000 0.546 114 I N 1.921 122.634 120.570 0.238 0.000 2.619 114 I HA 0.057 4.226 4.170 -0.001 0.000 0.292 114 I C -0.385 175.881 176.117 0.248 0.000 1.100 114 I CA -0.611 60.771 61.300 0.137 0.000 1.043 114 I CB 2.395 40.379 38.000 -0.027 0.000 1.239 114 I HN 0.386 nan 8.210 nan 0.000 0.420 115 D N 6.571 127.109 120.400 0.229 0.000 2.358 115 D HA 0.113 4.752 4.640 -0.001 0.000 0.258 115 D C 1.069 177.403 176.300 0.058 0.000 1.223 115 D CA -0.042 54.067 54.000 0.180 0.000 0.886 115 D CB 1.232 42.149 40.800 0.195 0.000 1.120 115 D HN 0.486 nan 8.370 nan 0.000 0.482 116 L N 3.103 124.382 121.223 0.095 0.000 2.353 116 L HA -0.206 4.133 4.340 -0.001 0.000 0.220 116 L C 2.239 179.141 176.870 0.053 0.000 1.133 116 L CA 0.808 55.702 54.840 0.091 0.000 0.798 116 L CB -0.268 41.861 42.059 0.116 0.000 0.922 116 L HN 0.441 nan 8.230 nan 0.000 0.445 117 Q N 0.194 120.038 119.800 0.072 0.000 2.141 117 Q HA -0.021 4.318 4.340 -0.001 0.000 0.194 117 Q C 2.320 178.432 176.000 0.187 0.000 0.975 117 Q CA 1.127 56.999 55.803 0.114 0.000 0.834 117 Q CB 0.135 28.930 28.738 0.095 0.000 0.916 117 Q HN 0.250 nan 8.270 nan 0.000 0.484 118 R N -0.202 120.376 120.500 0.130 0.000 2.115 118 R HA 0.108 4.448 4.340 -0.001 0.000 0.226 118 R C 0.527 176.902 176.300 0.124 0.000 1.100 118 R CA 1.010 57.193 56.100 0.138 0.000 0.980 118 R CB -0.088 30.263 30.300 0.085 0.000 0.875 118 R HN 0.252 nan 8.270 nan 0.000 0.445 119 L N 1.309 122.517 121.223 -0.025 0.000 4.140 119 L HA -0.206 4.133 4.340 -0.001 0.000 0.406 119 L C -1.072 175.723 176.870 -0.125 0.000 1.175 119 L CA 0.433 55.154 54.840 -0.198 0.000 0.939 119 L CB -1.672 40.332 42.059 -0.091 0.000 2.105 119 L HN 0.330 nan 8.230 nan 0.000 0.803 120 D N -0.920 119.434 120.400 -0.076 0.000 2.566 120 D HA 0.859 5.498 4.640 -0.001 0.000 0.254 120 D C 0.555 176.765 176.300 -0.150 0.000 1.090 120 D CA 0.470 54.422 54.000 -0.081 0.000 1.034 120 D CB 2.451 43.233 40.800 -0.029 0.000 1.434 120 D HN 0.105 nan 8.370 nan 0.000 0.509 121 G N -0.663 107.954 108.800 -0.305 0.000 2.356 121 G HA2 0.397 4.356 3.960 -0.001 0.000 0.281 121 G HA3 0.397 4.356 3.960 -0.001 0.000 0.281 121 G C -1.781 172.571 174.900 -0.913 0.000 1.246 121 G CA -0.632 43.980 45.100 -0.814 0.000 0.889 121 G HN 0.236 nan 8.290 nan 0.000 0.486 122 M N 0.403 119.071 119.600 -1.553 0.000 2.464 122 M HA 0.753 5.233 4.480 -0.001 0.000 0.308 122 M C 0.160 175.958 176.300 -0.837 0.000 1.127 122 M CA -0.497 54.250 55.300 -0.922 0.000 0.913 122 M CB 1.079 33.298 32.600 -0.634 0.000 1.689 122 M HN 1.463 nan 8.290 nan 0.000 0.445 123 G N 1.104 109.604 108.800 -0.500 0.000 2.608 123 G HA2 0.791 4.750 3.960 -0.001 0.000 0.291 123 G HA3 0.791 4.750 3.960 -0.001 0.000 0.291 123 G C -1.457 173.278 174.900 -0.276 0.000 1.425 123 G CA -0.514 44.224 45.100 -0.602 0.000 0.787 123 G HN 1.134 nan 8.290 nan 0.000 0.484 124 C N -1.643 117.440 119.300 -0.362 0.000 3.272 124 C HA 0.856 5.316 4.460 -0.001 0.000 0.363 124 C C -1.659 173.316 174.990 -0.025 0.000 1.514 124 C CA -1.040 57.950 59.018 -0.047 0.000 1.185 124 C CB 0.590 28.311 27.740 -0.032 0.000 1.716 124 C HN 0.768 nan 8.230 nan 0.000 0.440 125 L N 1.653 122.964 121.223 0.147 0.000 2.317 125 L HA 0.691 5.031 4.340 -0.001 0.000 0.281 125 L C 0.075 177.148 176.870 0.339 0.000 1.024 125 L CA 0.298 55.321 54.840 0.305 0.000 0.810 125 L CB 1.211 43.554 42.059 0.474 0.000 1.240 125 L HN 0.867 nan 8.230 nan 0.000 0.427 126 E N 1.847 122.147 120.200 0.168 0.000 2.238 126 E HA 0.277 4.627 4.350 -0.001 0.000 0.267 126 E C -1.407 174.967 176.600 -0.376 0.000 0.887 126 E CA -0.815 55.583 56.400 -0.004 0.000 0.769 126 E CB 2.399 32.104 29.700 0.007 0.000 1.187 126 E HN 0.303 nan 8.360 nan 0.000 0.416 127 F N 3.081 122.483 119.950 -0.912 0.000 2.504 127 F HA 0.064 4.591 4.527 -0.000 0.000 0.369 127 F C 0.289 175.855 175.800 -0.390 0.000 1.082 127 F CA -0.359 57.063 58.000 -0.964 0.000 1.216 127 F CB 0.538 38.980 39.000 -0.929 0.000 1.108 127 F HN 0.260 nan 8.300 nan 0.000 0.554 128 D N 6.190 126.036 120.400 -0.924 0.000 2.494 128 D HA 0.063 4.703 4.640 -0.001 0.000 0.217 128 D C 0.967 176.716 176.300 -0.918 0.000 1.153 128 D CA 0.173 53.779 54.000 -0.657 0.000 0.954 128 D CB 0.315 40.898 40.800 -0.363 0.000 1.034 128 D HN 0.775 nan 8.370 nan 0.000 0.518 129 E N 1.741 121.473 120.200 -0.782 0.000 2.048 129 E HA -0.266 4.084 4.350 -0.001 0.000 0.202 129 E C 1.458 177.898 176.600 -0.266 0.000 1.021 129 E CA 1.252 57.368 56.400 -0.473 0.000 0.825 129 E CB 0.175 29.819 29.700 -0.092 0.000 0.756 129 E HN 0.580 nan 8.360 nan 0.000 0.454 130 E N 0.593 120.687 120.200 -0.177 0.000 2.048 130 E HA -0.271 4.079 4.350 -0.001 0.000 0.202 130 E C 2.267 178.806 176.600 -0.101 0.000 1.021 130 E CA 1.272 57.614 56.400 -0.097 0.000 0.825 130 E CB 0.077 29.739 29.700 -0.063 0.000 0.756 130 E HN 0.076 nan 8.360 nan 0.000 0.454 131 R N -0.396 120.022 120.500 -0.136 0.000 2.081 131 R HA -0.116 4.224 4.340 -0.001 0.000 0.235 131 R C 2.337 178.573 176.300 -0.106 0.000 1.131 131 R CA 0.984 57.022 56.100 -0.103 0.000 0.960 131 R CB -0.408 29.826 30.300 -0.108 0.000 0.856 131 R HN 0.230 nan 8.270 nan 0.000 0.436 132 A N 1.062 123.768 122.820 -0.190 0.000 1.908 132 A HA -0.229 4.091 4.320 -0.001 0.000 0.218 132 A C 2.029 179.601 177.584 -0.021 0.000 1.181 132 A CA 1.401 53.366 52.037 -0.121 0.000 0.627 132 A CB -0.388 18.477 19.000 -0.223 0.000 0.818 132 A HN 0.386 nan 8.150 nan 0.000 0.445 133 Q N -0.725 119.060 119.800 -0.025 0.000 2.230 133 Q HA -0.163 4.176 4.340 -0.001 0.000 0.202 133 Q C 2.146 178.151 176.000 0.008 0.000 0.963 133 Q CA 1.265 57.074 55.803 0.010 0.000 0.866 133 Q CB -0.105 28.640 28.738 0.012 0.000 0.931 133 Q HN 0.983 nan 8.270 nan 0.000 0.452 134 Q N 0.069 119.867 119.800 -0.004 0.000 2.451 134 Q HA 0.061 4.401 4.340 -0.001 0.000 0.206 134 Q C 0.200 176.205 176.000 0.008 0.000 0.947 134 Q CA 0.250 56.056 55.803 0.005 0.000 0.937 134 Q CB 0.334 29.075 28.738 0.004 0.000 1.025 134 Q HN 0.127 nan 8.270 nan 0.000 0.511 135 E N 0.000 120.204 120.200 0.007 0.000 2.725 135 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 135 E CA 0.000 56.408 56.400 0.013 0.000 0.976 135 E CB 0.000 29.708 29.700 0.013 0.000 0.812 135 E HN 0.000 nan 8.360 nan 0.000 0.440