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 1a6n_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSEGEWQLV LHVWAKVEAD VAGHGQDILI RLFKSHPETL EKFDRFKHLK DATA SEQUENCE TEAEMKASED LKKHGVTVLT ALGAILKKKG HHEAELKPLA QSHATKHKIP DATA SEQUENCE IKYLEFISEA IIHVLHSRHP GDFGADAQGA MNKALELFRK DIAAKYKELG DATA SEQUENCE Y VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.057 176.094 -0.062 0.000 1.182 1 V CA 0.000 62.295 62.300 -0.009 0.000 1.235 1 V CB 0.000 31.834 31.823 0.019 0.000 1.184 2 L N 3.368 124.514 121.223 -0.129 0.000 2.417 2 L HA 0.564 4.908 4.340 0.007 0.000 0.268 2 L C 0.965 177.743 176.870 -0.153 0.000 1.158 2 L CA 0.792 55.413 54.840 -0.366 0.000 0.819 2 L CB 1.471 42.830 42.059 -1.167 0.000 1.112 2 L HN 0.931 nan 8.230 nan 0.000 0.458 3 S N 0.574 116.188 115.700 -0.143 0.000 2.645 3 S HA 0.173 4.647 4.470 0.007 0.000 0.266 3 S C 0.962 175.616 174.600 0.091 0.000 1.258 3 S CA -0.326 57.873 58.200 -0.001 0.000 0.990 3 S CB 0.964 64.153 63.200 -0.019 0.000 0.967 3 S HN 0.621 nan 8.310 nan 0.000 0.556 4 E N 1.493 121.789 120.200 0.161 0.000 2.118 4 E HA -0.052 4.303 4.350 0.007 0.000 0.195 4 E C 1.979 178.668 176.600 0.148 0.000 0.992 4 E CA 2.006 58.532 56.400 0.211 0.000 0.804 4 E CB -1.180 28.598 29.700 0.130 0.000 0.741 4 E HN 0.842 nan 8.360 nan 0.000 0.458 5 G N 0.065 108.905 108.800 0.066 0.000 2.408 5 G HA2 -0.264 3.700 3.960 0.007 0.000 0.217 5 G HA3 -0.264 3.700 3.960 0.007 0.000 0.217 5 G C 1.445 176.354 174.900 0.015 0.000 1.150 5 G CA 0.784 45.905 45.100 0.035 0.000 0.776 5 G HN 0.375 nan 8.290 nan 0.000 0.542 6 E N -0.326 119.846 120.200 -0.047 0.000 2.047 6 E HA -0.131 4.223 4.350 0.007 0.000 0.191 6 E C 2.190 178.734 176.600 -0.095 0.000 0.987 6 E CA 0.825 57.145 56.400 -0.134 0.000 0.799 6 E CB -0.216 29.322 29.700 -0.270 0.000 0.752 6 E HN 0.705 nan 8.360 nan 0.000 0.449 7 W N 1.473 122.788 121.300 0.026 0.000 2.338 7 W HA -0.199 4.469 4.660 0.013 0.000 0.304 7 W C 2.593 179.142 176.519 0.051 0.000 1.212 7 W CA 0.912 58.278 57.345 0.034 0.000 1.264 7 W CB -0.094 29.383 29.460 0.028 0.000 1.142 7 W HN 0.169 nan 8.180 nan 0.000 0.512 8 Q N 0.525 120.484 119.800 0.265 0.000 2.096 8 Q HA -0.228 4.116 4.340 0.007 0.000 0.204 8 Q C 2.092 178.201 176.000 0.181 0.000 0.982 8 Q CA 1.781 57.696 55.803 0.187 0.000 0.850 8 Q CB -0.433 28.375 28.738 0.115 0.000 0.901 8 Q HN 0.366 nan 8.270 nan 0.000 0.422 9 L N -0.585 120.717 121.223 0.132 0.000 2.046 9 L HA -0.191 4.153 4.340 0.007 0.000 0.208 9 L C 2.369 179.370 176.870 0.219 0.000 1.077 9 L CA 0.758 55.678 54.840 0.134 0.000 0.747 9 L CB -0.429 41.659 42.059 0.048 0.000 0.896 9 L HN 0.138 nan 8.230 nan 0.000 0.432 10 V N 0.135 120.175 119.914 0.210 0.000 2.295 10 V HA -0.282 3.843 4.120 0.007 0.000 0.246 10 V C 2.292 178.572 176.094 0.309 0.000 1.049 10 V CA 1.738 64.194 62.300 0.261 0.000 1.024 10 V CB -0.339 31.630 31.823 0.243 0.000 0.648 10 V HN 0.356 nan 8.190 nan 0.000 0.447 11 L N -0.925 120.477 121.223 0.299 0.000 2.313 11 L HA -0.097 4.247 4.340 0.007 0.000 0.214 11 L C 2.475 179.487 176.870 0.238 0.000 1.119 11 L CA 1.214 56.216 54.840 0.270 0.000 0.809 11 L CB -0.687 41.497 42.059 0.209 0.000 0.933 11 L HN 0.448 nan 8.230 nan 0.000 0.449 12 H N -0.374 118.781 119.070 0.142 0.000 2.326 12 H HA -0.154 4.406 4.556 0.007 0.000 0.301 12 H C 2.158 177.518 175.328 0.054 0.000 1.081 12 H CA 1.890 57.989 56.048 0.086 0.000 1.334 12 H CB 0.040 29.849 29.762 0.078 0.000 1.385 12 H HN 0.021 nan 8.280 nan 0.000 0.504 13 V N 0.371 120.358 119.914 0.123 0.000 2.515 13 V HA -0.174 3.950 4.120 0.007 0.000 0.250 13 V C 2.117 178.120 176.094 -0.151 0.000 1.058 13 V CA 1.715 63.991 62.300 -0.039 0.000 1.064 13 V CB -0.560 31.353 31.823 0.150 0.000 0.675 13 V HN 0.693 nan 8.190 nan 0.000 0.461 14 W N 0.481 121.703 121.300 -0.131 0.000 2.363 14 W HA -0.191 4.472 4.660 0.006 0.000 0.296 14 W C 2.298 178.691 176.519 -0.210 0.000 1.212 14 W CA 1.764 59.014 57.345 -0.159 0.000 1.260 14 W CB -0.291 29.130 29.460 -0.065 0.000 1.131 14 W HN 0.412 nan 8.180 nan 0.000 0.530 15 A N 0.819 123.567 122.820 -0.120 0.000 1.972 15 A HA -0.217 4.107 4.320 0.007 0.000 0.219 15 A C 1.969 179.346 177.584 -0.346 0.000 1.169 15 A CA 1.604 53.524 52.037 -0.196 0.000 0.635 15 A CB -0.573 18.345 19.000 -0.137 0.000 0.810 15 A HN 0.105 nan 8.150 nan 0.000 0.446 16 K N -0.170 119.948 120.400 -0.471 0.000 2.057 16 K HA -0.045 4.279 4.320 0.007 0.000 0.206 16 K C 1.957 178.186 176.600 -0.618 0.000 1.050 16 K CA 1.269 57.224 56.287 -0.555 0.000 0.935 16 K CB -1.093 30.876 32.500 -0.885 0.000 0.715 16 K HN 0.352 nan 8.250 nan 0.000 0.439 17 V N 2.129 121.504 119.914 -0.899 0.000 2.332 17 V HA -0.213 3.911 4.120 0.007 0.000 0.248 17 V C 1.981 177.536 176.094 -0.898 0.000 1.055 17 V CA 1.737 63.256 62.300 -1.302 0.000 1.038 17 V CB -0.470 30.289 31.823 -1.773 0.000 0.651 17 V HN 0.385 nan 8.190 nan 0.000 0.450 18 E N -0.082 119.695 120.200 -0.705 0.000 2.516 18 E HA -0.032 4.322 4.350 0.007 0.000 0.199 18 E C 2.045 178.508 176.600 -0.228 0.000 1.069 18 E CA 0.705 56.868 56.400 -0.395 0.000 0.876 18 E CB -0.137 29.402 29.700 -0.267 0.000 0.843 18 E HN 0.622 nan 8.360 nan 0.000 0.530 19 A N 1.265 123.956 122.820 -0.215 0.000 2.167 19 A HA -0.088 4.236 4.320 0.007 0.000 0.214 19 A C 0.863 178.416 177.584 -0.051 0.000 1.151 19 A CA 0.768 52.743 52.037 -0.104 0.000 0.735 19 A CB 0.335 19.290 19.000 -0.075 0.000 0.802 19 A HN 0.087 nan 8.150 nan 0.000 0.467 20 D N -1.446 118.929 120.400 -0.041 0.000 3.118 20 D HA 0.240 4.885 4.640 0.007 0.000 0.259 20 D C 0.645 176.996 176.300 0.085 0.000 1.292 20 D CA -0.189 53.844 54.000 0.055 0.000 0.784 20 D CB 0.037 40.912 40.800 0.125 0.000 1.413 20 D HN -0.134 nan 8.370 nan 0.000 0.583 21 V N 1.098 120.985 119.914 -0.045 0.000 2.295 21 V HA -0.177 3.947 4.120 0.007 0.000 0.246 21 V C 2.594 178.688 176.094 0.000 0.000 1.049 21 V CA 2.290 64.544 62.300 -0.076 0.000 1.024 21 V CB -0.664 31.115 31.823 -0.073 0.000 0.648 21 V HN 0.540 nan 8.190 nan 0.000 0.447 22 A N 0.422 123.244 122.820 0.004 0.000 1.902 22 A HA -0.070 4.254 4.320 0.007 0.000 0.217 22 A C 2.408 179.986 177.584 -0.009 0.000 1.181 22 A CA 1.919 53.955 52.037 -0.002 0.000 0.623 22 A CB -1.177 17.821 19.000 -0.003 0.000 0.818 22 A HN 0.532 nan 8.150 nan 0.000 0.443 23 G N -1.428 107.369 108.800 -0.005 0.000 2.408 23 G HA2 -0.175 3.790 3.960 0.007 0.000 0.217 23 G HA3 -0.175 3.790 3.960 0.007 0.000 0.217 23 G C 1.364 176.201 174.900 -0.105 0.000 1.150 23 G CA 1.205 46.266 45.100 -0.065 0.000 0.776 23 G HN 0.673 nan 8.290 nan 0.000 0.542 24 H N 0.204 119.211 119.070 -0.105 0.000 2.353 24 H HA 0.029 4.589 4.556 0.007 0.000 0.300 24 H C 2.819 178.085 175.328 -0.103 0.000 1.090 24 H CA 1.391 57.370 56.048 -0.115 0.000 1.327 24 H CB -0.320 29.345 29.762 -0.161 0.000 1.383 24 H HN 0.345 nan 8.280 nan 0.000 0.508 25 G N -0.084 108.732 108.800 0.026 0.000 2.422 25 G HA2 -0.304 3.660 3.960 0.007 0.000 0.218 25 G HA3 -0.304 3.660 3.960 0.007 0.000 0.218 25 G C 1.570 176.418 174.900 -0.088 0.000 1.146 25 G CA 0.741 45.822 45.100 -0.031 0.000 0.769 25 G HN 0.427 nan 8.290 nan 0.000 0.547 26 Q N 0.208 119.955 119.800 -0.089 0.000 2.020 26 Q HA -0.160 4.185 4.340 0.007 0.000 0.202 26 Q C 2.001 177.919 176.000 -0.136 0.000 0.982 26 Q CA 1.820 57.551 55.803 -0.120 0.000 0.838 26 Q CB -0.165 28.516 28.738 -0.096 0.000 0.899 26 Q HN 0.340 nan 8.270 nan 0.000 0.423 27 D N 0.389 120.718 120.400 -0.119 0.000 2.117 27 D HA -0.145 4.500 4.640 0.007 0.000 0.197 27 D C 1.935 178.170 176.300 -0.109 0.000 0.987 27 D CA 1.115 55.046 54.000 -0.115 0.000 0.829 27 D CB -0.208 40.514 40.800 -0.129 0.000 0.961 27 D HN 0.359 nan 8.370 nan 0.000 0.460 28 I N 0.364 120.878 120.570 -0.094 0.000 2.163 28 I HA -0.217 3.957 4.170 0.007 0.000 0.240 28 I C 2.418 178.420 176.117 -0.193 0.000 1.081 28 I CA 0.691 61.941 61.300 -0.083 0.000 1.353 28 I CB -0.133 37.854 38.000 -0.023 0.000 1.054 28 I HN -0.035 nan 8.210 nan 0.000 0.407 29 L N 0.306 121.348 121.223 -0.301 0.000 2.046 29 L HA -0.226 4.118 4.340 0.007 0.000 0.208 29 L C 2.519 178.949 176.870 -0.733 0.000 1.077 29 L CA 1.464 55.911 54.840 -0.654 0.000 0.747 29 L CB -0.462 41.189 42.059 -0.680 0.000 0.896 29 L HN 0.241 nan 8.230 nan 0.000 0.432 30 I N -0.458 119.895 120.570 -0.361 0.000 2.226 30 I HA -0.318 3.857 4.170 0.007 0.000 0.245 30 I C 2.846 178.878 176.117 -0.142 0.000 1.100 30 I CA 1.219 62.411 61.300 -0.179 0.000 1.374 30 I CB -0.333 37.602 38.000 -0.110 0.000 1.057 30 I HN 0.251 nan 8.210 nan 0.000 0.413 31 R N 1.024 121.432 120.500 -0.153 0.000 2.091 31 R HA -0.230 4.114 4.340 0.007 0.000 0.238 31 R C 2.381 178.622 176.300 -0.098 0.000 1.136 31 R CA 1.622 57.645 56.100 -0.128 0.000 0.959 31 R CB -0.326 29.900 30.300 -0.124 0.000 0.856 31 R HN 0.226 nan 8.270 nan 0.000 0.437 32 L N 0.202 121.352 121.223 -0.123 0.000 2.012 32 L HA -0.145 4.199 4.340 0.007 0.000 0.210 32 L C 1.853 178.776 176.870 0.089 0.000 1.073 32 L CA 1.804 56.633 54.840 -0.018 0.000 0.748 32 L CB -0.574 41.405 42.059 -0.133 0.000 0.891 32 L HN 0.124 nan 8.230 nan 0.000 0.431 33 F N 0.176 120.125 119.950 -0.001 0.000 2.186 33 F HA -0.100 4.432 4.527 0.007 0.000 0.299 33 F C 2.385 178.146 175.800 -0.065 0.000 1.090 33 F CA 1.073 59.060 58.000 -0.021 0.000 1.307 33 F CB -1.003 37.964 39.000 -0.054 0.000 1.019 33 F HN 0.132 nan 8.300 nan 0.000 0.489 34 K N -0.334 120.115 120.400 0.082 0.000 2.031 34 K HA -0.063 4.261 4.320 0.007 0.000 0.205 34 K C 2.196 178.718 176.600 -0.130 0.000 1.049 34 K CA 1.536 57.806 56.287 -0.028 0.000 0.939 34 K CB -0.402 32.065 32.500 -0.056 0.000 0.717 34 K HN 0.028 nan 8.250 nan 0.000 0.438 35 S N -0.143 115.432 115.700 -0.207 0.000 2.428 35 S HA -0.038 4.437 4.470 0.007 0.000 0.230 35 S C 0.285 174.368 174.600 -0.862 0.000 1.014 35 S CA 0.678 58.584 58.200 -0.491 0.000 0.957 35 S CB -0.011 62.886 63.200 -0.505 0.000 0.784 35 S HN 0.303 nan 8.310 nan 0.000 0.499 36 H N -0.580 118.370 119.070 -0.198 0.000 2.538 36 H HA 0.231 4.791 4.556 0.005 0.000 0.239 36 H C -2.494 172.768 175.328 -0.111 0.000 1.401 36 H CA -1.499 54.376 56.048 -0.288 0.000 1.499 36 H CB 0.972 30.387 29.762 -0.578 0.000 1.624 36 H HN 0.114 nan 8.280 nan 0.000 0.524 37 P HA -0.187 nan 4.420 nan 0.000 0.221 37 P C 1.788 179.112 177.300 0.040 0.000 1.145 37 P CA 1.036 64.149 63.100 0.021 0.000 0.795 37 P CB 0.420 32.113 31.700 -0.012 0.000 0.775 38 E N 0.008 120.229 120.200 0.034 0.000 2.209 38 E HA -0.196 4.158 4.350 0.007 0.000 0.196 38 E C 1.431 178.074 176.600 0.071 0.000 0.993 38 E CA 2.100 58.540 56.400 0.067 0.000 0.819 38 E CB -1.658 28.107 29.700 0.109 0.000 0.745 38 E HN 0.332 nan 8.360 nan 0.000 0.477 39 T N -0.440 114.127 114.554 0.021 0.000 2.857 39 T HA -0.094 4.261 4.350 0.007 0.000 0.266 39 T C 2.019 176.948 174.700 0.382 0.000 1.048 39 T CA 0.923 63.140 62.100 0.195 0.000 1.139 39 T CB -0.418 68.626 68.868 0.294 0.000 0.874 39 T HN 0.131 nan 8.240 nan 0.000 0.455 40 L N 1.691 123.010 121.223 0.160 0.000 2.079 40 L HA 0.050 4.394 4.340 0.007 0.000 0.210 40 L C 2.502 179.391 176.870 0.031 0.000 1.081 40 L CA 1.953 56.651 54.840 -0.236 0.000 0.752 40 L CB -0.951 40.861 42.059 -0.412 0.000 0.896 40 L HN 0.234 nan 8.230 nan 0.000 0.433 41 E N -0.405 119.841 120.200 0.076 0.000 2.265 41 E HA -0.185 4.170 4.350 0.007 0.000 0.196 41 E C 1.851 178.511 176.600 0.099 0.000 0.996 41 E CA 0.900 57.348 56.400 0.079 0.000 0.832 41 E CB -0.079 29.670 29.700 0.080 0.000 0.756 41 E HN 0.305 nan 8.360 nan 0.000 0.491 42 K N -0.380 120.100 120.400 0.134 0.000 2.439 42 K HA -0.043 4.281 4.320 0.007 0.000 0.197 42 K C -0.295 176.189 176.600 -0.195 0.000 1.041 42 K CA 0.333 56.616 56.287 -0.006 0.000 0.970 42 K CB -0.063 32.430 32.500 -0.012 0.000 0.773 42 K HN 0.139 nan 8.250 nan 0.000 0.479 43 F N 1.489 121.431 119.950 -0.013 0.000 2.308 43 F HA 0.139 4.670 4.527 0.006 0.000 0.370 43 F C 1.003 176.707 175.800 -0.161 0.000 1.100 43 F CA -0.753 57.178 58.000 -0.115 0.000 1.108 43 F CB 1.148 40.118 39.000 -0.051 0.000 1.293 43 F HN -0.149 nan 8.300 nan 0.000 0.478 44 D N 1.540 121.927 120.400 -0.021 0.000 2.221 44 D HA -0.151 4.493 4.640 0.007 0.000 0.204 44 D C 2.118 178.366 176.300 -0.086 0.000 0.982 44 D CA 1.237 55.217 54.000 -0.035 0.000 0.857 44 D CB 0.033 40.806 40.800 -0.046 0.000 0.934 44 D HN 0.510 nan 8.370 nan 0.000 0.475 45 R N -0.834 119.502 120.500 -0.274 0.000 2.152 45 R HA -0.078 4.266 4.340 0.007 0.000 0.232 45 R C 1.106 177.160 176.300 -0.411 0.000 1.117 45 R CA 0.898 56.671 56.100 -0.545 0.000 0.981 45 R CB 0.013 29.625 30.300 -1.146 0.000 0.870 45 R HN 0.206 nan 8.270 nan 0.000 0.451 46 F N -0.388 119.592 119.950 0.049 0.000 2.784 46 F HA 0.158 4.689 4.527 0.007 0.000 0.323 46 F C 1.360 176.977 175.800 -0.305 0.000 1.085 46 F CA -0.326 57.559 58.000 -0.193 0.000 1.196 46 F CB 0.154 38.918 39.000 -0.393 0.000 1.053 46 F HN -0.123 nan 8.300 nan 0.000 0.578 47 K N 1.032 121.443 120.400 0.017 0.000 2.555 47 K HA -0.117 4.207 4.320 0.007 0.000 0.193 47 K C 1.466 178.051 176.600 -0.024 0.000 1.032 47 K CA 1.350 57.617 56.287 -0.033 0.000 1.004 47 K CB -0.803 31.707 32.500 0.017 0.000 0.804 47 K HN 0.424 nan 8.250 nan 0.000 0.496 48 H N 0.925 120.001 119.070 0.009 0.000 2.546 48 H HA 0.099 4.660 4.556 0.008 0.000 0.277 48 H C 0.313 175.647 175.328 0.009 0.000 1.004 48 H CA -0.099 55.955 56.048 0.009 0.000 1.231 48 H CB -0.388 29.383 29.762 0.014 0.000 1.382 48 H HN 0.117 nan 8.280 nan 0.000 0.580 49 L N 1.910 122.824 121.223 -0.515 0.000 2.360 49 L HA 0.092 4.437 4.340 0.007 0.000 0.276 49 L C 0.799 177.580 176.870 -0.148 0.000 1.121 49 L CA -0.210 54.435 54.840 -0.325 0.000 0.845 49 L CB 0.932 42.778 42.059 -0.355 0.000 1.143 49 L HN 0.005 nan 8.230 nan 0.000 0.452 50 K N 0.640 120.995 120.400 -0.075 0.000 2.425 50 K HA 0.181 4.505 4.320 0.007 0.000 0.201 50 K C 0.457 177.036 176.600 -0.035 0.000 1.128 50 K CA 0.300 56.561 56.287 -0.043 0.000 1.000 50 K CB 0.818 33.309 32.500 -0.015 0.000 0.961 50 K HN 0.749 nan 8.250 nan 0.000 0.555 51 T N -2.922 111.611 114.554 -0.034 0.000 2.906 51 T HA 0.327 4.682 4.350 0.007 0.000 0.295 51 T C 0.955 175.638 174.700 -0.028 0.000 1.075 51 T CA -0.731 61.353 62.100 -0.026 0.000 1.005 51 T CB 2.648 71.505 68.868 -0.018 0.000 1.136 51 T HN 0.019 nan 8.240 nan 0.000 0.498 52 E N 0.909 121.094 120.200 -0.026 0.000 2.085 52 E HA -0.145 4.210 4.350 0.007 0.000 0.194 52 E C 2.247 178.831 176.600 -0.028 0.000 0.994 52 E CA 1.528 57.912 56.400 -0.027 0.000 0.801 52 E CB -0.516 29.166 29.700 -0.031 0.000 0.743 52 E HN 0.793 nan 8.360 nan 0.000 0.453 53 A N 0.907 123.713 122.820 -0.024 0.000 1.933 53 A HA -0.239 4.085 4.320 0.007 0.000 0.218 53 A C 1.925 179.499 177.584 -0.016 0.000 1.175 53 A CA 1.750 53.775 52.037 -0.020 0.000 0.628 53 A CB -0.530 18.462 19.000 -0.014 0.000 0.814 53 A HN 0.353 nan 8.150 nan 0.000 0.444 54 E N -0.663 119.529 120.200 -0.015 0.000 2.077 54 E HA -0.179 4.175 4.350 0.007 0.000 0.193 54 E C 2.089 178.675 176.600 -0.023 0.000 0.989 54 E CA 1.448 57.843 56.400 -0.008 0.000 0.800 54 E CB -0.278 29.417 29.700 -0.009 0.000 0.746 54 E HN 0.681 nan 8.360 nan 0.000 0.452 55 M N 0.628 120.203 119.600 -0.043 0.000 2.080 55 M HA -0.181 4.303 4.480 0.007 0.000 0.260 55 M C 2.089 178.356 176.300 -0.056 0.000 1.068 55 M CA 1.391 56.657 55.300 -0.058 0.000 1.109 55 M CB -0.161 32.421 32.600 -0.030 0.000 1.342 55 M HN -0.089 nan 8.290 nan 0.000 0.405 56 K N 0.137 120.511 120.400 -0.044 0.000 2.283 56 K HA -0.025 4.299 4.320 0.007 0.000 0.202 56 K C 1.783 178.365 176.600 -0.029 0.000 1.048 56 K CA 1.317 57.578 56.287 -0.044 0.000 0.948 56 K CB -0.156 32.320 32.500 -0.040 0.000 0.742 56 K HN 0.324 nan 8.250 nan 0.000 0.458 57 A N 0.980 123.792 122.820 -0.015 0.000 2.218 57 A HA 0.010 4.335 4.320 0.007 0.000 0.209 57 A C 1.054 178.650 177.584 0.020 0.000 1.168 57 A CA 0.038 52.076 52.037 0.003 0.000 0.804 57 A CB 0.165 19.172 19.000 0.012 0.000 0.834 57 A HN 0.110 nan 8.150 nan 0.000 0.482 58 S N 0.037 115.747 115.700 0.016 0.000 2.416 58 S HA 0.254 4.729 4.470 0.007 0.000 0.287 58 S C 0.909 175.536 174.600 0.046 0.000 1.139 58 S CA -0.244 57.988 58.200 0.054 0.000 1.058 58 S CB 0.845 64.078 63.200 0.054 0.000 0.967 58 S HN 0.423 nan 8.310 nan 0.000 0.495 59 E N 3.944 124.186 120.200 0.070 0.000 2.106 59 E HA -0.115 4.240 4.350 0.007 0.000 0.192 59 E C 1.283 177.947 176.600 0.105 0.000 0.984 59 E CA 1.674 58.114 56.400 0.066 0.000 0.806 59 E CB -0.157 29.579 29.700 0.060 0.000 0.750 59 E HN 0.825 nan 8.360 nan 0.000 0.458 60 D N -0.563 119.941 120.400 0.173 0.000 2.144 60 D HA -0.140 4.504 4.640 0.007 0.000 0.199 60 D C 1.995 178.503 176.300 0.348 0.000 0.984 60 D CA 0.949 55.119 54.000 0.283 0.000 0.834 60 D CB -0.132 40.873 40.800 0.341 0.000 0.955 60 D HN 0.296 nan 8.370 nan 0.000 0.465 61 L N 0.243 121.536 121.223 0.117 0.000 2.046 61 L HA -0.156 4.189 4.340 0.007 0.000 0.208 61 L C 2.271 179.072 176.870 -0.114 0.000 1.077 61 L CA 1.463 56.073 54.840 -0.383 0.000 0.747 61 L CB -0.272 41.449 42.059 -0.564 0.000 0.896 61 L HN -0.056 nan 8.230 nan 0.000 0.432 62 K N 0.045 120.423 120.400 -0.037 0.000 2.063 62 K HA -0.297 4.027 4.320 0.007 0.000 0.208 62 K C 2.255 178.877 176.600 0.037 0.000 1.048 62 K CA 1.975 58.254 56.287 -0.013 0.000 0.928 62 K CB -0.061 32.437 32.500 -0.004 0.000 0.713 62 K HN 0.200 nan 8.250 nan 0.000 0.442 63 K N -0.477 119.981 120.400 0.097 0.000 2.026 63 K HA -0.232 4.092 4.320 0.007 0.000 0.208 63 K C 2.156 178.857 176.600 0.168 0.000 1.048 63 K CA 1.900 58.263 56.287 0.127 0.000 0.929 63 K CB -0.232 32.359 32.500 0.152 0.000 0.713 63 K HN 0.257 nan 8.250 nan 0.000 0.439 64 H N -0.605 118.558 119.070 0.153 0.000 2.423 64 H HA 0.028 4.588 4.556 0.007 0.000 0.297 64 H C 1.755 177.146 175.328 0.104 0.000 1.075 64 H CA 1.898 58.058 56.048 0.186 0.000 1.342 64 H CB -0.441 29.526 29.762 0.341 0.000 1.395 64 H HN 0.344 nan 8.280 nan 0.000 0.530 65 G N -0.199 108.574 108.800 -0.046 0.000 2.442 65 G HA2 -0.227 3.737 3.960 0.007 0.000 0.219 65 G HA3 -0.227 3.737 3.960 0.007 0.000 0.219 65 G C 1.812 176.665 174.900 -0.079 0.000 1.141 65 G CA 1.140 46.174 45.100 -0.110 0.000 0.763 65 G HN 0.381 nan 8.290 nan 0.000 0.554 66 V N 0.897 120.793 119.914 -0.030 0.000 2.343 66 V HA -0.176 3.948 4.120 0.007 0.000 0.247 66 V C 3.147 179.236 176.094 -0.008 0.000 1.051 66 V CA 2.320 64.617 62.300 -0.005 0.000 1.036 66 V CB -0.927 30.907 31.823 0.018 0.000 0.654 66 V HN 0.382 nan 8.190 nan 0.000 0.451 67 T N 0.076 114.617 114.554 -0.021 0.000 2.684 67 T HA -0.182 4.173 4.350 0.007 0.000 0.267 67 T C 1.938 176.610 174.700 -0.046 0.000 1.036 67 T CA 1.775 63.871 62.100 -0.006 0.000 1.148 67 T CB -0.253 68.646 68.868 0.051 0.000 0.863 67 T HN 0.279 nan 8.240 nan 0.000 0.436 68 V N 1.419 121.230 119.914 -0.173 0.000 2.270 68 V HA -0.087 4.038 4.120 0.007 0.000 0.245 68 V C 2.495 178.577 176.094 -0.021 0.000 1.043 68 V CA 1.490 63.725 62.300 -0.109 0.000 1.014 68 V CB -0.629 31.090 31.823 -0.172 0.000 0.645 68 V HN 0.439 nan 8.190 nan 0.000 0.447 69 L N -0.441 120.795 121.223 0.022 0.000 2.141 69 L HA -0.131 4.214 4.340 0.007 0.000 0.209 69 L C 2.592 179.574 176.870 0.186 0.000 1.094 69 L CA 1.580 56.514 54.840 0.156 0.000 0.763 69 L CB -0.997 41.156 42.059 0.157 0.000 0.908 69 L HN 0.377 nan 8.230 nan 0.000 0.437 70 T N 0.196 114.807 114.554 0.095 0.000 2.708 70 T HA -0.177 4.178 4.350 0.007 0.000 0.266 70 T C 2.060 176.789 174.700 0.049 0.000 1.037 70 T CA 1.449 63.601 62.100 0.086 0.000 1.146 70 T CB -0.187 68.714 68.868 0.055 0.000 0.865 70 T HN 0.450 nan 8.240 nan 0.000 0.435 71 A N 1.174 124.004 122.820 0.016 0.000 1.902 71 A HA -0.003 4.322 4.320 0.007 0.000 0.217 71 A C 2.243 179.764 177.584 -0.105 0.000 1.181 71 A CA 1.245 53.270 52.037 -0.021 0.000 0.623 71 A CB -0.808 18.192 19.000 -0.001 0.000 0.818 71 A HN 0.393 nan 8.150 nan 0.000 0.443 72 L N 0.178 121.308 121.223 -0.154 0.000 2.046 72 L HA -0.017 4.328 4.340 0.007 0.000 0.208 72 L C 2.408 179.010 176.870 -0.446 0.000 1.077 72 L CA 2.305 56.934 54.840 -0.350 0.000 0.747 72 L CB -1.134 40.704 42.059 -0.369 0.000 0.896 72 L HN 0.306 nan 8.230 nan 0.000 0.432 73 G N -1.100 107.531 108.800 -0.283 0.000 2.440 73 G HA2 -0.271 3.694 3.960 0.007 0.000 0.218 73 G HA3 -0.271 3.694 3.960 0.007 0.000 0.218 73 G C 1.609 176.378 174.900 -0.219 0.000 1.154 73 G CA 0.844 45.741 45.100 -0.339 0.000 0.767 73 G HN 0.636 nan 8.290 nan 0.000 0.552 74 A N 0.584 123.342 122.820 -0.102 0.000 1.933 74 A HA 0.049 4.373 4.320 0.007 0.000 0.218 74 A C 2.402 179.928 177.584 -0.096 0.000 1.175 74 A CA 1.287 53.282 52.037 -0.069 0.000 0.628 74 A CB -0.318 18.666 19.000 -0.027 0.000 0.814 74 A HN 0.393 nan 8.150 nan 0.000 0.444 75 I N -0.448 120.043 120.570 -0.131 0.000 2.163 75 I HA -0.241 3.934 4.170 0.007 0.000 0.240 75 I C 2.376 178.438 176.117 -0.092 0.000 1.081 75 I CA 1.095 62.346 61.300 -0.081 0.000 1.353 75 I CB -0.323 37.584 38.000 -0.154 0.000 1.054 75 I HN 0.283 nan 8.210 nan 0.000 0.407 76 L N 0.457 121.543 121.223 -0.228 0.000 2.042 76 L HA -0.236 4.108 4.340 0.007 0.000 0.210 76 L C 2.347 179.073 176.870 -0.241 0.000 1.076 76 L CA 1.556 56.276 54.840 -0.199 0.000 0.749 76 L CB -0.575 41.238 42.059 -0.410 0.000 0.893 76 L HN 0.197 nan 8.230 nan 0.000 0.432 77 K N -0.330 119.940 120.400 -0.216 0.000 2.442 77 K HA -0.089 4.235 4.320 0.007 0.000 0.198 77 K C 1.701 178.162 176.600 -0.230 0.000 1.042 77 K CA 0.479 56.656 56.287 -0.184 0.000 0.958 77 K CB 0.107 32.545 32.500 -0.102 0.000 0.766 77 K HN 0.106 nan 8.250 nan 0.000 0.474 78 K N 0.932 121.202 120.400 -0.216 0.000 2.486 78 K HA 0.001 4.326 4.320 0.007 0.000 0.194 78 K C -0.038 176.336 176.600 -0.377 0.000 1.033 78 K CA 0.374 56.542 56.287 -0.198 0.000 1.004 78 K CB 0.078 32.545 32.500 -0.054 0.000 0.798 78 K HN 0.080 nan 8.250 nan 0.000 0.495 79 K N 0.029 119.945 120.400 -0.807 0.000 3.278 79 K HA -0.262 4.063 4.320 0.007 0.000 0.270 79 K C 0.709 176.805 176.600 -0.840 0.000 0.955 79 K CA 0.283 55.496 56.287 -1.790 0.000 0.723 79 K CB -1.889 29.688 32.500 -1.538 0.000 1.382 79 K HN 0.502 nan 8.250 nan 0.000 0.461 80 G N -0.250 108.288 108.800 -0.436 0.000 2.258 80 G HA2 -0.307 3.658 3.960 0.007 0.000 0.233 80 G HA3 -0.307 3.658 3.960 0.007 0.000 0.233 80 G C -0.024 174.441 174.900 -0.726 0.000 1.006 80 G CA 0.203 45.078 45.100 -0.375 0.000 0.620 80 G HN 0.603 nan 8.290 nan 0.000 0.511 81 H N 1.619 120.453 119.070 -0.392 0.000 2.640 81 H HA 0.222 4.783 4.556 0.008 0.000 0.220 81 H C 1.141 176.385 175.328 -0.138 0.000 1.852 81 H CA 0.661 56.557 56.048 -0.253 0.000 1.275 81 H CB -0.662 28.998 29.762 -0.170 0.000 1.675 81 H HN 0.845 nan 8.280 nan 0.000 0.523 82 H N -0.730 118.359 119.070 0.031 0.000 2.486 82 H HA 0.143 4.703 4.556 0.006 0.000 0.284 82 H C 0.296 175.642 175.328 0.031 0.000 1.103 82 H CA -0.277 55.786 56.048 0.025 0.000 1.089 82 H CB 0.505 30.283 29.762 0.028 0.000 1.603 82 H HN 0.192 nan 8.280 nan 0.000 0.557 83 E N 2.227 122.554 120.200 0.211 0.000 2.058 83 E HA -0.151 4.203 4.350 0.007 0.000 0.194 83 E C 2.427 179.091 176.600 0.106 0.000 0.997 83 E CA 1.685 58.178 56.400 0.154 0.000 0.801 83 E CB -0.192 29.558 29.700 0.082 0.000 0.746 83 E HN 0.617 nan 8.360 nan 0.000 0.450 84 A N 0.748 123.620 122.820 0.085 0.000 1.969 84 A HA -0.153 4.171 4.320 0.007 0.000 0.218 84 A C 1.870 179.490 177.584 0.060 0.000 1.169 84 A CA 1.421 53.494 52.037 0.060 0.000 0.635 84 A CB -0.347 18.681 19.000 0.046 0.000 0.810 84 A HN 0.113 nan 8.150 nan 0.000 0.445 85 E N 0.109 120.353 120.200 0.073 0.000 2.152 85 E HA -0.015 4.339 4.350 0.007 0.000 0.192 85 E C 1.767 178.398 176.600 0.051 0.000 0.983 85 E CA 0.666 57.100 56.400 0.057 0.000 0.818 85 E CB -0.248 29.485 29.700 0.055 0.000 0.758 85 E HN 0.622 nan 8.360 nan 0.000 0.467 86 L N 0.548 121.802 121.223 0.052 0.000 2.313 86 L HA -0.017 4.328 4.340 0.007 0.000 0.214 86 L C 2.366 179.257 176.870 0.034 0.000 1.119 86 L CA 0.640 55.496 54.840 0.028 0.000 0.809 86 L CB -0.312 41.735 42.059 -0.019 0.000 0.933 86 L HN 0.099 nan 8.230 nan 0.000 0.449 87 K N 1.132 121.556 120.400 0.041 0.000 2.009 87 K HA -0.172 4.152 4.320 0.007 0.000 0.210 87 K C -0.500 176.118 176.600 0.031 0.000 1.049 87 K CA 1.699 58.005 56.287 0.032 0.000 0.929 87 K CB -0.848 31.669 32.500 0.029 0.000 0.714 87 K HN 0.194 nan 8.250 nan 0.000 0.440 88 P HA -0.148 nan 4.420 nan 0.000 0.217 88 P C 1.687 179.036 177.300 0.081 0.000 1.151 88 P CA 0.939 64.068 63.100 0.048 0.000 0.828 88 P CB -0.047 31.687 31.700 0.056 0.000 0.788 89 L N 0.312 121.592 121.223 0.096 0.000 2.027 89 L HA -0.008 4.337 4.340 0.007 0.000 0.206 89 L C 2.583 179.542 176.870 0.148 0.000 1.074 89 L CA 1.997 56.921 54.840 0.140 0.000 0.745 89 L CB -1.493 40.599 42.059 0.057 0.000 0.898 89 L HN -0.111 nan 8.230 nan 0.000 0.433 90 A N -1.247 121.618 122.820 0.075 0.000 1.908 90 A HA -0.235 4.089 4.320 0.007 0.000 0.218 90 A C 2.213 179.795 177.584 -0.003 0.000 1.181 90 A CA 1.674 53.773 52.037 0.104 0.000 0.627 90 A CB -0.581 18.468 19.000 0.080 0.000 0.818 90 A HN 0.592 nan 8.150 nan 0.000 0.445 91 Q N 0.170 119.949 119.800 -0.035 0.000 2.050 91 Q HA -0.157 4.187 4.340 0.007 0.000 0.202 91 Q C 2.639 178.520 176.000 -0.198 0.000 0.980 91 Q CA 2.101 57.824 55.803 -0.134 0.000 0.840 91 Q CB -0.560 28.128 28.738 -0.083 0.000 0.898 91 Q HN 0.847 nan 8.270 nan 0.000 0.424 92 S N -0.555 115.091 115.700 -0.091 0.000 2.383 92 S HA -0.160 4.314 4.470 0.007 0.000 0.227 92 S C 1.671 176.030 174.600 -0.402 0.000 1.026 92 S CA 1.306 59.345 58.200 -0.268 0.000 0.981 92 S CB -0.456 62.632 63.200 -0.187 0.000 0.818 92 S HN 0.403 nan 8.310 nan 0.000 0.472 93 H N 1.681 120.665 119.070 -0.143 0.000 2.428 93 H HA 0.415 4.975 4.556 0.007 0.000 0.296 93 H C 2.432 177.589 175.328 -0.285 0.000 1.062 93 H CA 1.124 57.166 56.048 -0.010 0.000 1.350 93 H CB -0.479 29.423 29.762 0.233 0.000 1.403 93 H HN 0.577 nan 8.280 nan 0.000 0.533 94 A N -0.135 122.317 122.820 -0.613 0.000 1.898 94 A HA -0.109 4.215 4.320 0.007 0.000 0.214 94 A C 2.319 179.171 177.584 -1.220 0.000 1.183 94 A CA 1.878 53.142 52.037 -1.288 0.000 0.622 94 A CB -0.590 17.438 19.000 -1.621 0.000 0.824 94 A HN 0.535 nan 8.150 nan 0.000 0.444 95 T N -3.813 110.225 114.554 -0.860 0.000 3.014 95 T HA 0.210 4.565 4.350 0.007 0.000 0.250 95 T C 1.484 175.984 174.700 -0.333 0.000 1.060 95 T CA 1.044 62.767 62.100 -0.628 0.000 1.040 95 T CB 0.233 68.846 68.868 -0.424 0.000 0.971 95 T HN 0.431 nan 8.240 nan 0.000 0.497 96 K N -0.226 119.939 120.400 -0.393 0.000 2.354 96 K HA 0.183 4.507 4.320 0.007 0.000 0.210 96 K C 2.075 178.508 176.600 -0.279 0.000 1.184 96 K CA 0.039 56.117 56.287 -0.349 0.000 0.880 96 K CB 0.129 32.342 32.500 -0.478 0.000 1.328 96 K HN 0.174 nan 8.250 nan 0.000 0.466 97 H N 2.016 120.944 119.070 -0.237 0.000 2.470 97 H HA 0.143 4.703 4.556 0.007 0.000 0.289 97 H C -0.195 175.022 175.328 -0.185 0.000 1.033 97 H CA 0.906 56.801 56.048 -0.256 0.000 1.331 97 H CB 0.178 29.689 29.762 -0.419 0.000 1.414 97 H HN 0.162 nan 8.280 nan 0.000 0.545 98 K N 0.492 120.843 120.400 -0.082 0.000 3.585 98 K HA -0.129 4.195 4.320 0.007 0.000 0.275 98 K C -0.802 175.779 176.600 -0.031 0.000 1.026 98 K CA 0.263 56.517 56.287 -0.055 0.000 0.800 98 K CB -1.868 30.619 32.500 -0.022 0.000 1.401 98 K HN 0.215 nan 8.250 nan 0.000 0.453 99 I N 1.553 122.155 120.570 0.053 0.000 2.330 99 I HA 0.220 4.394 4.170 0.007 0.000 0.286 99 I C -1.881 174.259 176.117 0.039 0.000 1.025 99 I CA -2.839 58.488 61.300 0.046 0.000 1.197 99 I CB 0.575 38.742 38.000 0.277 0.000 1.358 99 I HN -0.061 nan 8.210 nan 0.000 0.467 100 P HA 0.121 nan 4.420 nan 0.000 0.268 100 P C 1.409 178.591 177.300 -0.196 0.000 1.208 100 P CA -0.246 62.731 63.100 -0.204 0.000 0.777 100 P CB 1.065 32.532 31.700 -0.388 0.000 0.875 101 I N 1.183 121.592 120.570 -0.269 0.000 2.335 101 I HA -0.232 3.942 4.170 0.007 0.000 0.251 101 I C 2.010 177.988 176.117 -0.231 0.000 1.129 101 I CA 1.837 62.942 61.300 -0.324 0.000 1.402 101 I CB -1.170 36.614 38.000 -0.360 0.000 1.069 101 I HN 0.455 nan 8.210 nan 0.000 0.424 102 K N 0.910 121.175 120.400 -0.225 0.000 2.103 102 K HA -0.205 4.120 4.320 0.007 0.000 0.207 102 K C 2.054 178.289 176.600 -0.608 0.000 1.048 102 K CA 1.531 57.593 56.287 -0.374 0.000 0.930 102 K CB -0.351 31.977 32.500 -0.287 0.000 0.716 102 K HN 0.168 nan 8.250 nan 0.000 0.444 103 Y N 0.561 120.580 120.300 -0.469 0.000 2.293 103 Y HA -0.038 4.516 4.550 0.006 0.000 0.291 103 Y C 1.825 177.670 175.900 -0.092 0.000 1.137 103 Y CA 0.617 58.568 58.100 -0.249 0.000 1.202 103 Y CB -0.505 38.000 38.460 0.076 0.000 0.990 103 Y HN -0.012 nan 8.280 nan 0.000 0.537 104 L N -0.307 120.959 121.223 0.072 0.000 2.131 104 L HA -0.195 4.149 4.340 0.007 0.000 0.210 104 L C 2.433 179.336 176.870 0.056 0.000 1.092 104 L CA 1.618 56.519 54.840 0.102 0.000 0.759 104 L CB -0.515 41.573 42.059 0.048 0.000 0.903 104 L HN 0.215 nan 8.230 nan 0.000 0.435 105 E N 0.458 120.608 120.200 -0.082 0.000 2.051 105 E HA -0.222 4.133 4.350 0.007 0.000 0.192 105 E C 2.223 178.854 176.600 0.052 0.000 0.991 105 E CA 1.366 57.731 56.400 -0.058 0.000 0.799 105 E CB 0.004 29.613 29.700 -0.150 0.000 0.748 105 E HN 0.316 nan 8.360 nan 0.000 0.449 106 F N 0.988 120.904 119.950 -0.056 0.000 2.134 106 F HA -0.140 4.389 4.527 0.003 0.000 0.299 106 F C 2.399 178.191 175.800 -0.013 0.000 1.097 106 F CA 0.698 58.591 58.000 -0.179 0.000 1.264 106 F CB -0.845 37.848 39.000 -0.512 0.000 1.001 106 F HN 0.118 nan 8.300 nan 0.000 0.479 107 I N -0.773 119.934 120.570 0.229 0.000 2.394 107 I HA -0.275 3.899 4.170 0.007 0.000 0.251 107 I C 2.235 178.443 176.117 0.151 0.000 1.136 107 I CA 0.969 62.374 61.300 0.175 0.000 1.425 107 I CB -0.210 37.896 38.000 0.178 0.000 1.079 107 I HN 0.016 nan 8.210 nan 0.000 0.425 108 S N 0.579 116.371 115.700 0.154 0.000 2.368 108 S HA -0.228 4.247 4.470 0.007 0.000 0.225 108 S C 1.700 176.399 174.600 0.165 0.000 1.030 108 S CA 1.512 59.798 58.200 0.145 0.000 0.999 108 S CB -0.298 62.984 63.200 0.138 0.000 0.844 108 S HN 0.534 nan 8.310 nan 0.000 0.459 109 E N 1.264 121.573 120.200 0.182 0.000 2.077 109 E HA -0.110 4.244 4.350 0.007 0.000 0.193 109 E C 2.365 179.087 176.600 0.203 0.000 0.989 109 E CA 1.047 57.568 56.400 0.201 0.000 0.800 109 E CB -0.257 29.577 29.700 0.222 0.000 0.746 109 E HN 0.526 nan 8.360 nan 0.000 0.452 110 A N 1.140 124.061 122.820 0.169 0.000 1.898 110 A HA -0.159 4.166 4.320 0.007 0.000 0.216 110 A C 2.181 179.853 177.584 0.148 0.000 1.181 110 A CA 1.002 53.117 52.037 0.129 0.000 0.620 110 A CB -0.577 18.466 19.000 0.071 0.000 0.819 110 A HN 0.124 nan 8.150 nan 0.000 0.442 111 I N -0.237 120.418 120.570 0.141 0.000 2.118 111 I HA -0.308 3.867 4.170 0.007 0.000 0.241 111 I C 2.331 178.536 176.117 0.147 0.000 1.070 111 I CA 1.626 63.011 61.300 0.143 0.000 1.327 111 I CB -0.367 37.726 38.000 0.155 0.000 1.034 111 I HN 0.309 nan 8.210 nan 0.000 0.405 112 I N -0.377 120.318 120.570 0.208 0.000 2.226 112 I HA -0.352 3.823 4.170 0.007 0.000 0.245 112 I C 2.726 179.014 176.117 0.286 0.000 1.100 112 I CA 1.410 62.883 61.300 0.288 0.000 1.374 112 I CB -0.702 37.500 38.000 0.336 0.000 1.057 112 I HN 0.374 nan 8.210 nan 0.000 0.413 113 H N 0.892 120.068 119.070 0.176 0.000 2.319 113 H HA -0.147 4.413 4.556 0.005 0.000 0.299 113 H C 2.316 177.695 175.328 0.085 0.000 1.092 113 H CA 2.152 58.290 56.048 0.151 0.000 1.302 113 H CB 0.048 29.866 29.762 0.093 0.000 1.373 113 H HN 0.123 nan 8.280 nan 0.000 0.497 114 V N 1.391 121.411 119.914 0.176 0.000 2.358 114 V HA -0.241 3.883 4.120 0.007 0.000 0.246 114 V C 3.050 179.104 176.094 -0.066 0.000 1.047 114 V CA 1.393 63.720 62.300 0.045 0.000 1.035 114 V CB -0.582 31.266 31.823 0.041 0.000 0.658 114 V HN 0.311 nan 8.190 nan 0.000 0.452 115 L N -0.708 120.454 121.223 -0.103 0.000 2.083 115 L HA -0.244 4.101 4.340 0.007 0.000 0.209 115 L C 2.498 179.218 176.870 -0.251 0.000 1.083 115 L CA 2.072 56.739 54.840 -0.289 0.000 0.752 115 L CB -0.775 40.724 42.059 -0.934 0.000 0.899 115 L HN 0.468 nan 8.230 nan 0.000 0.433 116 H N -1.314 117.657 119.070 -0.166 0.000 2.389 116 H HA -0.171 4.389 4.556 0.006 0.000 0.299 116 H C 2.583 177.876 175.328 -0.057 0.000 1.081 116 H CA 1.117 57.240 56.048 0.124 0.000 1.345 116 H CB 0.439 30.329 29.762 0.214 0.000 1.393 116 H HN 0.220 nan 8.280 nan 0.000 0.520 117 S N 0.051 115.680 115.700 -0.119 0.000 2.355 117 S HA -0.094 4.381 4.470 0.007 0.000 0.222 117 S C 2.072 176.548 174.600 -0.208 0.000 1.031 117 S CA 0.959 59.038 58.200 -0.202 0.000 0.993 117 S CB 0.001 63.081 63.200 -0.199 0.000 0.859 117 S HN 0.445 nan 8.310 nan 0.000 0.453 118 R N -0.655 119.650 120.500 -0.326 0.000 2.200 118 R HA 0.115 4.459 4.340 0.007 0.000 0.208 118 R C 0.219 176.089 176.300 -0.718 0.000 1.033 118 R CA 0.723 56.465 56.100 -0.597 0.000 1.000 118 R CB -0.020 29.787 30.300 -0.823 0.000 0.906 118 R HN 0.514 nan 8.270 nan 0.000 0.462 119 H N -0.319 118.764 119.070 0.021 0.000 2.716 119 H HA 0.183 4.743 4.556 0.006 0.000 0.230 119 H C -1.958 173.469 175.328 0.165 0.000 1.401 119 H CA -1.774 54.311 56.048 0.063 0.000 1.168 119 H CB 0.905 30.680 29.762 0.022 0.000 1.935 119 H HN 0.043 nan 8.280 nan 0.000 0.538 120 P HA -0.134 nan 4.420 nan 0.000 0.215 120 P C 1.798 179.244 177.300 0.244 0.000 1.153 120 P CA 1.434 64.710 63.100 0.292 0.000 0.853 120 P CB -0.055 31.745 31.700 0.166 0.000 0.788 121 G N -0.379 108.531 108.800 0.184 0.000 2.509 121 G HA2 -0.147 3.818 3.960 0.007 0.000 0.218 121 G HA3 -0.147 3.818 3.960 0.007 0.000 0.218 121 G C 0.988 175.994 174.900 0.176 0.000 1.124 121 G CA 0.511 45.701 45.100 0.150 0.000 0.776 121 G HN 0.246 nan 8.290 nan 0.000 0.547 122 D N -1.053 119.492 120.400 0.242 0.000 2.440 122 D HA 0.162 4.806 4.640 0.007 0.000 0.216 122 D C -0.580 175.944 176.300 0.373 0.000 1.150 122 D CA -0.291 53.883 54.000 0.290 0.000 0.832 122 D CB 0.596 41.570 40.800 0.290 0.000 0.992 122 D HN 0.238 nan 8.370 nan 0.000 0.502 123 F N 1.076 121.082 119.950 0.093 0.000 2.505 123 F HA 0.312 4.845 4.527 0.010 0.000 0.383 123 F C 0.759 176.495 175.800 -0.107 0.000 1.509 123 F CA -0.713 57.295 58.000 0.014 0.000 1.101 123 F CB 0.507 39.542 39.000 0.057 0.000 1.367 123 F HN -0.204 nan 8.300 nan 0.000 0.523 124 G N 0.452 109.194 108.800 -0.098 0.000 2.631 124 G HA2 0.327 4.292 3.960 0.007 0.000 0.271 124 G HA3 0.327 4.292 3.960 0.007 0.000 0.271 124 G C 1.117 175.825 174.900 -0.320 0.000 1.302 124 G CA 0.058 45.065 45.100 -0.155 0.000 1.002 124 G HN 0.490 nan 8.290 nan 0.000 0.519 125 A N -0.638 122.048 122.820 -0.223 0.000 1.933 125 A HA -0.067 4.257 4.320 0.007 0.000 0.218 125 A C 2.032 179.476 177.584 -0.233 0.000 1.175 125 A CA 2.216 54.111 52.037 -0.236 0.000 0.628 125 A CB -0.472 18.451 19.000 -0.129 0.000 0.814 125 A HN 0.550 nan 8.150 nan 0.000 0.444 126 D N 0.263 120.559 120.400 -0.174 0.000 2.104 126 D HA -0.104 4.540 4.640 0.007 0.000 0.194 126 D C 2.209 178.396 176.300 -0.188 0.000 0.994 126 D CA 1.746 55.657 54.000 -0.148 0.000 0.830 126 D CB -0.485 40.256 40.800 -0.098 0.000 0.959 126 D HN 0.438 nan 8.370 nan 0.000 0.452 127 A N 0.544 123.223 122.820 -0.236 0.000 1.930 127 A HA -0.203 4.121 4.320 0.007 0.000 0.217 127 A C 2.130 179.403 177.584 -0.518 0.000 1.175 127 A CA 1.654 53.545 52.037 -0.243 0.000 0.627 127 A CB -0.641 18.296 19.000 -0.105 0.000 0.815 127 A HN 0.257 nan 8.150 nan 0.000 0.443 128 Q N -0.438 118.829 119.800 -0.888 0.000 2.061 128 Q HA -0.137 4.207 4.340 0.007 0.000 0.204 128 Q C 2.055 177.864 176.000 -0.319 0.000 0.984 128 Q CA 1.807 57.092 55.803 -0.864 0.000 0.846 128 Q CB -0.561 27.723 28.738 -0.757 0.000 0.902 128 Q HN 0.560 nan 8.270 nan 0.000 0.421 129 G N 0.230 108.881 108.800 -0.248 0.000 2.440 129 G HA2 -0.267 3.698 3.960 0.007 0.000 0.218 129 G HA3 -0.267 3.698 3.960 0.007 0.000 0.218 129 G C 1.452 176.277 174.900 -0.125 0.000 1.154 129 G CA 0.955 45.967 45.100 -0.147 0.000 0.767 129 G HN 0.514 nan 8.290 nan 0.000 0.552 130 A N 0.197 122.934 122.820 -0.139 0.000 1.902 130 A HA 0.021 4.345 4.320 0.007 0.000 0.217 130 A C 2.326 179.847 177.584 -0.105 0.000 1.181 130 A CA 2.255 54.206 52.037 -0.142 0.000 0.623 130 A CB -0.375 18.552 19.000 -0.122 0.000 0.818 130 A HN 0.384 nan 8.150 nan 0.000 0.443 131 M N 0.493 120.092 119.600 -0.002 0.000 2.117 131 M HA -0.123 4.362 4.480 0.007 0.000 0.262 131 M C 1.678 178.018 176.300 0.066 0.000 1.065 131 M CA 2.135 57.499 55.300 0.108 0.000 1.114 131 M CB -0.883 31.930 32.600 0.356 0.000 1.361 131 M HN 0.513 nan 8.290 nan 0.000 0.408 132 N N -0.055 118.669 118.700 0.040 0.000 2.104 132 N HA -0.211 4.534 4.740 0.007 0.000 0.190 132 N C 1.713 177.220 175.510 -0.004 0.000 1.024 132 N CA 1.724 54.794 53.050 0.034 0.000 0.853 132 N CB -0.170 38.325 38.487 0.014 0.000 1.008 132 N HN 0.457 nan 8.380 nan 0.000 0.424 133 K N -0.525 119.838 120.400 -0.060 0.000 2.097 133 K HA -0.016 4.309 4.320 0.007 0.000 0.205 133 K C 1.846 178.387 176.600 -0.098 0.000 1.050 133 K CA 1.111 57.341 56.287 -0.096 0.000 0.938 133 K CB -0.202 32.198 32.500 -0.166 0.000 0.718 133 K HN 0.276 nan 8.250 nan 0.000 0.442 134 A N 0.934 123.676 122.820 -0.131 0.000 1.898 134 A HA -0.114 4.210 4.320 0.007 0.000 0.216 134 A C 2.019 179.655 177.584 0.086 0.000 1.181 134 A CA 1.196 53.192 52.037 -0.068 0.000 0.620 134 A CB -0.509 18.459 19.000 -0.055 0.000 0.819 134 A HN 0.270 nan 8.150 nan 0.000 0.442 135 L N -0.851 120.418 121.223 0.075 0.000 2.156 135 L HA -0.132 4.212 4.340 0.007 0.000 0.208 135 L C 2.522 179.491 176.870 0.166 0.000 1.095 135 L CA 1.115 56.037 54.840 0.136 0.000 0.770 135 L CB -0.532 41.592 42.059 0.110 0.000 0.914 135 L HN 0.456 nan 8.230 nan 0.000 0.439 136 E N 0.169 120.420 120.200 0.084 0.000 2.077 136 E HA -0.264 4.090 4.350 0.007 0.000 0.193 136 E C 2.120 178.753 176.600 0.055 0.000 0.989 136 E CA 1.185 57.613 56.400 0.048 0.000 0.800 136 E CB -0.141 29.567 29.700 0.013 0.000 0.746 136 E HN 0.254 nan 8.360 nan 0.000 0.452 137 L N 0.753 122.030 121.223 0.090 0.000 2.017 137 L HA -0.169 4.175 4.340 0.007 0.000 0.208 137 L C 2.140 179.113 176.870 0.172 0.000 1.073 137 L CA 1.527 56.448 54.840 0.134 0.000 0.745 137 L CB -0.662 41.514 42.059 0.194 0.000 0.894 137 L HN 0.078 nan 8.230 nan 0.000 0.432 138 F N 0.690 120.666 119.950 0.042 0.000 2.065 138 F HA -0.280 4.250 4.527 0.005 0.000 0.298 138 F C 2.566 178.308 175.800 -0.096 0.000 1.112 138 F CA 2.083 60.033 58.000 -0.083 0.000 1.212 138 F CB -0.426 38.514 39.000 -0.101 0.000 0.975 138 F HN 0.043 nan 8.300 nan 0.000 0.476 139 R N 0.333 120.671 120.500 -0.269 0.000 2.081 139 R HA -0.179 4.165 4.340 0.007 0.000 0.235 139 R C 2.423 178.542 176.300 -0.302 0.000 1.131 139 R CA 1.620 57.486 56.100 -0.390 0.000 0.960 139 R CB -0.580 29.621 30.300 -0.166 0.000 0.856 139 R HN 0.357 nan 8.270 nan 0.000 0.436 140 K N 1.018 121.324 120.400 -0.157 0.000 2.032 140 K HA -0.198 4.126 4.320 0.007 0.000 0.209 140 K C 1.217 177.747 176.600 -0.117 0.000 1.048 140 K CA 2.110 58.333 56.287 -0.106 0.000 0.927 140 K CB -0.020 32.457 32.500 -0.039 0.000 0.712 140 K HN 0.023 nan 8.250 nan 0.000 0.441 141 D N 0.635 120.971 120.400 -0.107 0.000 2.149 141 D HA -0.088 4.556 4.640 0.007 0.000 0.201 141 D C 1.985 178.197 176.300 -0.147 0.000 0.972 141 D CA 0.979 54.938 54.000 -0.068 0.000 0.835 141 D CB -0.087 40.754 40.800 0.068 0.000 0.966 141 D HN 0.320 nan 8.370 nan 0.000 0.476 142 I N 1.125 121.499 120.570 -0.327 0.000 2.252 142 I HA -0.229 3.946 4.170 0.007 0.000 0.245 142 I C 2.445 178.422 176.117 -0.234 0.000 1.102 142 I CA 0.890 61.994 61.300 -0.327 0.000 1.385 142 I CB -0.212 37.414 38.000 -0.624 0.000 1.064 142 I HN -0.082 nan 8.210 nan 0.000 0.414 143 A N 0.869 123.511 122.820 -0.296 0.000 1.940 143 A HA -0.199 4.126 4.320 0.007 0.000 0.219 143 A C 2.546 180.102 177.584 -0.047 0.000 1.176 143 A CA 1.950 53.856 52.037 -0.219 0.000 0.631 143 A CB -0.802 18.078 19.000 -0.200 0.000 0.814 143 A HN 0.441 nan 8.150 nan 0.000 0.446 144 A N -0.370 122.425 122.820 -0.041 0.000 1.933 144 A HA -0.131 4.194 4.320 0.007 0.000 0.218 144 A C 2.093 179.704 177.584 0.045 0.000 1.175 144 A CA 1.716 53.756 52.037 0.005 0.000 0.628 144 A CB -0.301 18.696 19.000 -0.005 0.000 0.814 144 A HN 0.385 nan 8.150 nan 0.000 0.444 145 K N -1.039 119.396 120.400 0.059 0.000 2.057 145 K HA -0.100 4.224 4.320 0.007 0.000 0.206 145 K C 1.806 178.500 176.600 0.157 0.000 1.050 145 K CA 1.212 57.551 56.287 0.087 0.000 0.935 145 K CB -0.681 31.860 32.500 0.069 0.000 0.715 145 K HN 0.573 nan 8.250 nan 0.000 0.439 146 Y N 1.907 122.193 120.300 -0.023 0.000 2.128 146 Y HA -0.214 4.342 4.550 0.010 0.000 0.284 146 Y C 2.589 178.534 175.900 0.075 0.000 1.154 146 Y CA 1.333 59.452 58.100 0.031 0.000 1.149 146 Y CB -0.529 37.939 38.460 0.013 0.000 0.976 146 Y HN 0.094 nan 8.280 nan 0.000 0.505 147 K N 0.479 120.993 120.400 0.192 0.000 2.057 147 K HA -0.252 4.072 4.320 0.007 0.000 0.207 147 K C 2.183 178.833 176.600 0.084 0.000 1.049 147 K CA 1.744 58.097 56.287 0.110 0.000 0.931 147 K CB -0.233 32.304 32.500 0.063 0.000 0.714 147 K HN 0.402 nan 8.250 nan 0.000 0.440 148 E N 0.622 120.868 120.200 0.077 0.000 2.097 148 E HA -0.211 4.144 4.350 0.007 0.000 0.196 148 E C 1.691 178.331 176.600 0.066 0.000 1.000 148 E CA 1.343 57.776 56.400 0.055 0.000 0.804 148 E CB -0.078 29.650 29.700 0.046 0.000 0.740 148 E HN 0.387 nan 8.360 nan 0.000 0.454 149 L N -0.304 120.986 121.223 0.111 0.000 2.610 149 L HA 0.123 4.468 4.340 0.007 0.000 0.232 149 L C 1.354 178.338 176.870 0.190 0.000 1.149 149 L CA 0.409 55.358 54.840 0.183 0.000 0.872 149 L CB -0.045 42.129 42.059 0.191 0.000 0.992 149 L HN 0.443 nan 8.230 nan 0.000 0.447 150 G N -1.002 107.840 108.800 0.071 0.000 2.160 150 G HA2 -0.310 3.655 3.960 0.007 0.000 0.244 150 G HA3 -0.310 3.655 3.960 0.007 0.000 0.244 150 G C -0.144 174.599 174.900 -0.260 0.000 1.022 150 G CA -0.060 44.979 45.100 -0.102 0.000 0.741 150 G HN 0.293 nan 8.290 nan 0.000 0.508 151 Y N 0.000 120.276 120.300 -0.040 0.000 2.660 151 Y HA 0.000 4.554 4.550 0.006 0.000 0.201 151 Y CA 0.000 58.076 58.100 -0.040 0.000 1.940 151 Y CB 0.000 38.317 38.460 -0.238 0.000 1.050 151 Y HN 0.000 nan 8.280 nan 0.000 0.758