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 2mb5_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 YQG 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 4.105 4.120 -0.026 0.000 0.244 1 V C 0.000 176.071 176.094 -0.038 0.000 1.182 1 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 1 V CB 0.000 31.849 31.823 0.043 0.000 1.184 2 L N -0.697 120.422 121.223 -0.173 0.000 0.722 2 L HA -0.211 3.977 4.340 -0.254 0.000 0.359 2 L C 0.697 177.470 176.870 -0.161 0.000 1.004 2 L CA 0.017 54.657 54.840 -0.335 0.000 1.220 2 L CB -0.483 41.019 42.059 -0.929 0.000 0.106 2 L HN -0.178 nan 8.230 nan 0.000 0.138 3 S N 1.919 117.547 115.700 -0.120 0.000 2.624 3 S HA 0.230 4.718 4.470 0.030 0.000 0.263 3 S C 0.734 175.387 174.600 0.090 0.000 1.287 3 S CA -0.458 57.742 58.200 -0.000 0.000 0.990 3 S CB 1.299 64.493 63.200 -0.010 0.000 0.950 3 S HN 0.158 nan 8.310 nan 0.000 0.561 4 E N 0.903 121.186 120.200 0.139 0.000 2.106 4 E HA -0.125 4.438 4.350 0.355 0.000 0.192 4 E C 1.992 178.682 176.600 0.149 0.000 0.984 4 E CA 0.431 56.950 56.400 0.199 0.000 0.806 4 E CB -0.547 29.231 29.700 0.131 0.000 0.750 4 E HN 0.441 nan 8.360 nan 0.000 0.458 5 G N 0.767 109.610 108.800 0.072 0.000 2.442 5 G HA2 -0.300 3.688 3.960 0.047 0.000 0.219 5 G HA3 -0.300 3.669 3.960 0.015 0.000 0.219 5 G C 1.239 176.155 174.900 0.027 0.000 1.141 5 G CA 1.054 46.177 45.100 0.039 0.000 0.763 5 G HN 0.357 nan 8.290 nan 0.000 0.554 6 E N -0.913 119.279 120.200 -0.015 0.000 2.170 6 E HA -0.011 4.306 4.350 -0.055 0.000 0.191 6 E C 1.958 178.531 176.600 -0.045 0.000 0.981 6 E CA -0.368 55.981 56.400 -0.084 0.000 0.830 6 E CB 0.048 29.627 29.700 -0.203 0.000 0.775 6 E HN 0.076 nan 8.360 nan 0.000 0.470 7 W N 1.027 122.329 121.300 0.004 0.000 2.388 7 W HA -0.125 4.537 4.660 0.003 0.000 0.294 7 W C 1.787 178.322 176.519 0.027 0.000 1.212 7 W CA -0.405 56.943 57.345 0.006 0.000 1.271 7 W CB 0.186 29.642 29.460 -0.007 0.000 1.126 7 W HN -0.299 nan 8.180 nan 0.000 0.535 8 Q N 0.535 120.498 119.800 0.271 0.000 2.050 8 Q HA -0.140 4.305 4.340 0.175 0.000 0.202 8 Q C 1.562 177.664 176.000 0.171 0.000 0.980 8 Q CA 0.875 56.785 55.803 0.177 0.000 0.840 8 Q CB -0.099 28.702 28.738 0.105 0.000 0.898 8 Q HN 0.138 nan 8.270 nan 0.000 0.424 9 L N -0.376 120.925 121.223 0.129 0.000 2.127 9 L HA -0.159 4.262 4.340 0.136 0.000 0.211 9 L C 1.482 178.478 176.870 0.210 0.000 1.089 9 L CA 0.693 55.612 54.840 0.133 0.000 0.757 9 L CB -0.921 41.170 42.059 0.052 0.000 0.899 9 L HN -0.166 nan 8.230 nan 0.000 0.434 10 V N -0.866 119.174 119.914 0.210 0.000 2.407 10 V HA -0.141 4.136 4.120 0.262 0.000 0.245 10 V C 1.854 178.116 176.094 0.281 0.000 1.041 10 V CA 0.656 63.103 62.300 0.244 0.000 1.040 10 V CB -0.180 31.771 31.823 0.214 0.000 0.671 10 V HN 0.108 nan 8.190 nan 0.000 0.455 11 L N -0.669 120.716 121.223 0.270 0.000 2.341 11 L HA -0.115 4.389 4.340 0.274 0.000 0.214 11 L C 2.461 179.467 176.870 0.227 0.000 1.115 11 L CA 0.439 55.425 54.840 0.242 0.000 0.820 11 L CB -0.420 41.748 42.059 0.182 0.000 0.944 11 L HN 0.332 nan 8.230 nan 0.000 0.452 12 H N -0.243 118.905 119.070 0.130 0.000 2.333 12 H HA -0.094 4.495 4.556 0.056 0.000 0.302 12 H C 2.039 177.401 175.328 0.056 0.000 1.075 12 H CA 1.416 57.513 56.048 0.082 0.000 1.348 12 H CB 0.230 30.036 29.762 0.073 0.000 1.393 12 H HN -0.062 nan 8.280 nan 0.000 0.509 13 V N -0.193 119.754 119.914 0.056 0.000 2.490 13 V HA -0.247 3.749 4.120 -0.207 0.000 0.250 13 V C 0.962 176.971 176.094 -0.141 0.000 1.061 13 V CA 0.462 62.736 62.300 -0.043 0.000 1.064 13 V CB -0.132 31.822 31.823 0.219 0.000 0.670 13 V HN -0.039 nan 8.190 nan 0.000 0.461 14 W N 1.154 122.361 121.300 -0.155 0.000 2.658 14 W HA 0.075 4.594 4.660 -0.234 0.000 0.263 14 W C 0.948 177.356 176.519 -0.185 0.000 1.274 14 W CA -0.393 56.849 57.345 -0.172 0.000 1.343 14 W CB 0.079 29.488 29.460 -0.085 0.000 1.106 14 W HN -0.220 nan 8.180 nan 0.000 0.615 15 A N 1.326 124.108 122.820 -0.063 0.000 1.898 15 A HA -0.138 4.148 4.320 -0.056 0.000 0.216 15 A C 1.636 179.077 177.584 -0.239 0.000 1.181 15 A CA 0.530 52.508 52.037 -0.099 0.000 0.620 15 A CB -0.396 18.570 19.000 -0.057 0.000 0.819 15 A HN -0.059 nan 8.150 nan 0.000 0.442 16 K N -0.388 119.810 120.400 -0.336 0.000 2.057 16 K HA -0.083 4.097 4.320 -0.232 0.000 0.207 16 K C 1.610 177.938 176.600 -0.453 0.000 1.049 16 K CA 1.124 57.188 56.287 -0.372 0.000 0.931 16 K CB -0.139 32.031 32.500 -0.549 0.000 0.714 16 K HN 0.286 nan 8.250 nan 0.000 0.440 17 V N 1.770 121.222 119.914 -0.770 0.000 2.407 17 V HA -0.238 3.130 4.120 -1.254 0.000 0.248 17 V C 2.428 178.045 176.094 -0.796 0.000 1.055 17 V CA 1.058 62.673 62.300 -1.142 0.000 1.049 17 V CB -0.458 30.357 31.823 -1.679 0.000 0.662 17 V HN -0.029 nan 8.190 nan 0.000 0.455 18 E N 0.505 120.328 120.200 -0.629 0.000 2.219 18 E HA -0.308 3.794 4.350 -0.414 0.000 0.198 18 E C 2.114 178.594 176.600 -0.200 0.000 0.998 18 E CA 0.503 56.696 56.400 -0.346 0.000 0.818 18 E CB -0.077 29.499 29.700 -0.205 0.000 0.741 18 E HN 0.402 nan 8.360 nan 0.000 0.477 19 A N 0.335 123.052 122.820 -0.172 0.000 1.978 19 A HA -0.156 4.125 4.320 -0.065 0.000 0.220 19 A C 1.086 178.643 177.584 -0.045 0.000 1.170 19 A CA 1.667 53.656 52.037 -0.080 0.000 0.636 19 A CB 0.099 19.072 19.000 -0.046 0.000 0.810 19 A HN 0.214 nan 8.150 nan 0.000 0.448 20 D N -0.602 119.780 120.400 -0.031 0.000 2.621 20 D HA -0.016 4.623 4.640 -0.001 0.000 0.274 20 D C 0.942 177.266 176.300 0.040 0.000 1.215 20 D CA -0.448 53.569 54.000 0.028 0.000 0.810 20 D CB 0.390 41.228 40.800 0.065 0.000 1.248 20 D HN -0.161 nan 8.370 nan 0.000 0.517 21 V N 3.146 123.024 119.914 -0.060 0.000 2.343 21 V HA -0.210 3.783 4.120 -0.212 0.000 0.247 21 V C 1.217 177.299 176.094 -0.020 0.000 1.051 21 V CA 1.196 63.439 62.300 -0.096 0.000 1.036 21 V CB 0.085 31.850 31.823 -0.097 0.000 0.654 21 V HN 0.021 nan 8.190 nan 0.000 0.451 22 A N 1.938 124.752 122.820 -0.010 0.000 1.933 22 A HA -0.115 4.196 4.320 -0.015 0.000 0.218 22 A C 2.584 180.152 177.584 -0.025 0.000 1.175 22 A CA 0.816 52.845 52.037 -0.013 0.000 0.628 22 A CB -0.501 18.492 19.000 -0.012 0.000 0.814 22 A HN 0.275 nan 8.150 nan 0.000 0.444 23 G N -1.216 107.569 108.800 -0.024 0.000 2.404 23 G HA2 -0.191 3.709 3.960 -0.099 0.000 0.214 23 G HA3 -0.191 3.709 3.960 -0.099 0.000 0.214 23 G C 1.163 175.988 174.900 -0.125 0.000 1.189 23 G CA -0.022 45.025 45.100 -0.088 0.000 0.789 23 G HN 0.428 nan 8.290 nan 0.000 0.533 24 H N 0.665 119.659 119.070 -0.127 0.000 2.422 24 H HA -0.161 4.316 4.556 -0.131 0.000 0.298 24 H C 2.092 177.344 175.328 -0.126 0.000 1.098 24 H CA 0.054 56.018 56.048 -0.140 0.000 1.315 24 H CB 0.473 30.119 29.762 -0.193 0.000 1.382 24 H HN -0.112 nan 8.280 nan 0.000 0.523 25 G N -0.298 108.510 108.800 0.014 0.000 2.430 25 G HA2 -0.081 3.871 3.960 -0.013 0.000 0.216 25 G HA3 -0.081 3.860 3.960 -0.032 0.000 0.216 25 G C 1.738 176.581 174.900 -0.095 0.000 1.146 25 G CA -0.233 44.845 45.100 -0.036 0.000 0.793 25 G HN 0.305 nan 8.290 nan 0.000 0.537 26 Q N 0.598 120.338 119.800 -0.099 0.000 2.123 26 Q HA -0.155 4.085 4.340 -0.166 0.000 0.199 26 Q C 1.662 177.568 176.000 -0.157 0.000 0.966 26 Q CA 0.539 56.261 55.803 -0.135 0.000 0.845 26 Q CB -0.105 28.567 28.738 -0.110 0.000 0.907 26 Q HN 0.247 nan 8.270 nan 0.000 0.439 27 D N -0.041 120.277 120.400 -0.137 0.000 2.149 27 D HA -0.117 4.446 4.640 -0.127 0.000 0.201 27 D C 1.889 178.116 176.300 -0.123 0.000 0.972 27 D CA 0.380 54.300 54.000 -0.132 0.000 0.835 27 D CB 0.149 40.859 40.800 -0.150 0.000 0.966 27 D HN 0.057 nan 8.370 nan 0.000 0.476 28 I N 0.240 120.743 120.570 -0.111 0.000 2.315 28 I HA -0.222 3.910 4.170 -0.062 0.000 0.248 28 I C 1.293 177.285 176.117 -0.208 0.000 1.117 28 I CA 0.151 61.394 61.300 -0.095 0.000 1.404 28 I CB -0.007 37.975 38.000 -0.031 0.000 1.071 28 I HN -0.400 nan 8.210 nan 0.000 0.419 29 L N 0.053 121.079 121.223 -0.328 0.000 2.131 29 L HA -0.092 3.766 4.340 -0.803 0.000 0.206 29 L C 2.061 178.394 176.870 -0.896 0.000 1.087 29 L CA 0.589 55.006 54.840 -0.705 0.000 0.767 29 L CB -0.197 41.425 42.059 -0.729 0.000 0.917 29 L HN -0.063 nan 8.230 nan 0.000 0.441 30 I N -0.033 120.262 120.570 -0.458 0.000 2.394 30 I HA -0.256 3.802 4.170 -0.187 0.000 0.251 30 I C 2.768 178.784 176.117 -0.168 0.000 1.136 30 I CA 0.632 61.782 61.300 -0.251 0.000 1.425 30 I CB -0.162 37.752 38.000 -0.142 0.000 1.079 30 I HN 0.072 nan 8.210 nan 0.000 0.425 31 R N 1.375 121.775 120.500 -0.168 0.000 2.119 31 R HA -0.178 4.117 4.340 -0.076 0.000 0.222 31 R C 2.192 178.440 176.300 -0.085 0.000 1.088 31 R CA 1.031 57.076 56.100 -0.092 0.000 0.984 31 R CB -0.416 29.867 30.300 -0.029 0.000 0.884 31 R HN 0.243 nan 8.270 nan 0.000 0.447 32 L N 0.052 121.202 121.223 -0.122 0.000 2.093 32 L HA -0.076 4.327 4.340 0.106 0.000 0.208 32 L C 1.433 178.384 176.870 0.136 0.000 1.085 32 L CA 1.479 56.318 54.840 -0.002 0.000 0.755 32 L CB -0.179 41.834 42.059 -0.077 0.000 0.904 32 L HN 0.224 nan 8.230 nan 0.000 0.435 33 F N 0.768 120.717 119.950 -0.003 0.000 2.293 33 F HA 0.162 4.700 4.527 0.019 0.000 0.297 33 F C 2.615 178.381 175.800 -0.056 0.000 1.089 33 F CA -1.132 56.857 58.000 -0.018 0.000 1.377 33 F CB -1.309 37.662 39.000 -0.048 0.000 1.051 33 F HN -0.254 nan 8.300 nan 0.000 0.511 34 K N 0.510 120.958 120.400 0.080 0.000 2.076 34 K HA -0.087 4.238 4.320 0.007 0.000 0.204 34 K C 2.249 178.781 176.600 -0.114 0.000 1.051 34 K CA 0.924 57.201 56.287 -0.017 0.000 0.949 34 K CB -0.273 32.202 32.500 -0.043 0.000 0.726 34 K HN 0.344 nan 8.250 nan 0.000 0.443 35 S N 0.042 115.618 115.700 -0.208 0.000 2.414 35 S HA -0.031 4.178 4.470 -0.435 0.000 0.227 35 S C 0.453 174.577 174.600 -0.793 0.000 1.022 35 S CA 0.614 58.524 58.200 -0.483 0.000 0.958 35 S CB -0.001 62.861 63.200 -0.564 0.000 0.797 35 S HN 0.290 nan 8.310 nan 0.000 0.493 36 H N 1.091 120.076 119.070 -0.142 0.000 2.607 36 H HA 0.388 4.823 4.556 -0.202 0.000 0.248 36 H C -1.907 173.397 175.328 -0.040 0.000 1.355 36 H CA -2.224 53.723 56.048 -0.168 0.000 1.524 36 H CB 0.501 30.073 29.762 -0.316 0.000 1.563 36 H HN -0.240 nan 8.280 nan 0.000 0.509 37 P HA -0.076 4.532 4.420 0.051 -0.157 0.219 37 P C 0.998 178.325 177.300 0.045 0.000 1.146 37 P CA 0.945 64.070 63.100 0.042 0.000 0.808 37 P CB 0.553 32.261 31.700 0.013 0.000 0.779 38 E N -0.984 119.250 120.200 0.056 0.000 2.153 38 E HA -0.218 4.180 4.350 0.080 0.000 0.194 38 E C 1.319 177.915 176.600 -0.007 0.000 0.988 38 E CA 1.513 57.947 56.400 0.057 0.000 0.811 38 E CB -0.920 28.856 29.700 0.127 0.000 0.746 38 E HN 0.330 nan 8.360 nan 0.000 0.466 39 T N 0.103 114.595 114.554 -0.103 0.000 2.833 39 T HA -0.178 4.008 4.350 -0.273 0.000 0.269 39 T C 2.056 176.892 174.700 0.226 0.000 1.054 39 T CA 0.956 63.032 62.100 -0.039 0.000 1.135 39 T CB -0.065 68.848 68.868 0.075 0.000 0.869 39 T HN 0.049 nan 8.240 nan 0.000 0.466 40 L N 2.638 123.897 121.223 0.059 0.000 2.131 40 L HA -0.026 3.880 4.340 -0.722 0.000 0.210 40 L C 1.970 178.835 176.870 -0.008 0.000 1.092 40 L CA 1.408 56.085 54.840 -0.271 0.000 0.759 40 L CB -0.419 41.358 42.059 -0.469 0.000 0.903 40 L HN -0.299 nan 8.230 nan 0.000 0.435 41 E N -0.088 120.134 120.200 0.037 0.000 2.268 41 E HA -0.154 4.217 4.350 0.036 0.000 0.195 41 E C 1.801 178.445 176.600 0.073 0.000 0.995 41 E CA 0.420 56.853 56.400 0.056 0.000 0.836 41 E CB -0.035 29.703 29.700 0.065 0.000 0.763 41 E HN 0.334 nan 8.360 nan 0.000 0.491 42 K N -1.226 119.223 120.400 0.081 0.000 2.365 42 K HA -0.035 4.288 4.320 0.005 0.000 0.199 42 K C 0.486 176.970 176.600 -0.194 0.000 1.045 42 K CA -0.134 56.128 56.287 -0.041 0.000 0.962 42 K CB -0.105 32.346 32.500 -0.083 0.000 0.759 42 K HN -0.045 nan 8.250 nan 0.000 0.469 43 F N 1.251 121.201 119.950 -0.000 0.000 2.334 43 F HA 0.219 4.689 4.527 -0.095 0.000 0.367 43 F C 0.699 176.429 175.800 -0.117 0.000 1.115 43 F CA -0.800 57.156 58.000 -0.073 0.000 1.116 43 F CB 0.744 39.736 39.000 -0.013 0.000 1.230 43 F HN -0.526 nan 8.300 nan 0.000 0.484 44 D N 3.755 124.162 120.400 0.012 0.000 2.117 44 D HA -0.173 4.474 4.640 0.011 0.000 0.197 44 D C 1.801 178.074 176.300 -0.045 0.000 0.987 44 D CA 0.861 54.854 54.000 -0.013 0.000 0.829 44 D CB 0.421 41.200 40.800 -0.033 0.000 0.961 44 D HN 0.146 nan 8.370 nan 0.000 0.460 45 R N -0.548 119.842 120.500 -0.183 0.000 2.241 45 R HA -0.129 4.090 4.340 -0.201 0.000 0.224 45 R C 0.879 176.939 176.300 -0.400 0.000 1.101 45 R CA 1.142 57.019 56.100 -0.373 0.000 0.995 45 R CB -0.234 29.751 30.300 -0.524 0.000 0.870 45 R HN 0.143 nan 8.270 nan 0.000 0.463 46 F N -0.663 119.348 119.950 0.101 0.000 2.746 46 F HA 0.249 4.784 4.527 0.013 0.000 0.320 46 F C 0.231 175.954 175.800 -0.129 0.000 1.097 46 F CA -1.802 56.174 58.000 -0.040 0.000 1.195 46 F CB -0.246 38.623 39.000 -0.218 0.000 1.056 46 F HN -0.585 nan 8.300 nan 0.000 0.562 47 K N 1.399 121.871 120.400 0.120 0.000 2.059 47 K HA -0.265 4.044 4.320 -0.018 0.000 0.212 47 K C 1.064 177.683 176.600 0.032 0.000 1.050 47 K CA 0.778 57.095 56.287 0.050 0.000 0.927 47 K CB -0.020 32.526 32.500 0.076 0.000 0.714 47 K HN 0.039 nan 8.250 nan 0.000 0.447 48 H N 0.335 119.419 119.070 0.022 0.000 2.394 48 H HA -0.068 4.495 4.556 0.011 0.000 0.297 48 H C 0.543 175.883 175.328 0.020 0.000 1.113 48 H CA 0.432 56.493 56.048 0.022 0.000 1.277 48 H CB -0.120 29.659 29.762 0.027 0.000 1.370 48 H HN -0.100 nan 8.280 nan 0.000 0.506 49 L N 3.584 124.529 121.223 -0.464 0.000 2.638 49 L HA -0.021 4.168 4.340 -0.251 0.000 0.273 49 L C 0.676 177.463 176.870 -0.138 0.000 1.147 49 L CA -0.244 54.410 54.840 -0.310 0.000 0.941 49 L CB -0.028 41.829 42.059 -0.337 0.000 1.251 49 L HN -0.145 nan 8.230 nan 0.000 0.479 50 K N 3.539 123.892 120.400 -0.077 0.000 2.056 50 K HA 0.138 4.429 4.320 -0.048 0.000 0.205 50 K C 1.054 177.633 176.600 -0.035 0.000 1.035 50 K CA -0.187 56.075 56.287 -0.042 0.000 0.955 50 K CB -0.069 32.420 32.500 -0.019 0.000 0.769 50 K HN 0.230 nan 8.250 nan 0.000 0.447 51 T N -0.342 114.194 114.554 -0.031 0.000 2.881 51 T HA 0.135 4.473 4.350 -0.020 0.000 0.278 51 T C 0.876 175.560 174.700 -0.027 0.000 0.982 51 T CA -0.494 61.592 62.100 -0.024 0.000 0.989 51 T CB 1.083 69.940 68.868 -0.019 0.000 1.058 51 T HN -0.351 nan 8.240 nan 0.000 0.529 52 E N 2.100 122.286 120.200 -0.023 0.000 2.051 52 E HA -0.227 4.109 4.350 -0.023 0.000 0.192 52 E C 1.899 178.480 176.600 -0.032 0.000 0.991 52 E CA 0.622 57.007 56.400 -0.026 0.000 0.799 52 E CB -0.212 29.471 29.700 -0.027 0.000 0.748 52 E HN 0.571 nan 8.360 nan 0.000 0.449 53 A N 0.965 123.768 122.820 -0.028 0.000 1.892 53 A HA -0.295 4.007 4.320 -0.030 0.000 0.218 53 A C 2.013 179.581 177.584 -0.027 0.000 1.188 53 A CA 2.036 54.057 52.037 -0.026 0.000 0.631 53 A CB -0.728 18.261 19.000 -0.019 0.000 0.822 53 A HN 0.418 nan 8.150 nan 0.000 0.447 54 E N -0.923 119.260 120.200 -0.028 0.000 2.110 54 E HA -0.165 4.176 4.350 -0.015 0.000 0.193 54 E C 2.086 178.658 176.600 -0.048 0.000 0.988 54 E CA 1.402 57.783 56.400 -0.031 0.000 0.804 54 E CB -0.252 29.425 29.700 -0.038 0.000 0.745 54 E HN 0.687 nan 8.360 nan 0.000 0.458 55 M N 0.365 119.929 119.600 -0.060 0.000 2.117 55 M HA -0.314 4.104 4.480 -0.104 0.000 0.262 55 M C 1.775 178.027 176.300 -0.080 0.000 1.065 55 M CA 1.332 56.586 55.300 -0.077 0.000 1.114 55 M CB -0.262 32.310 32.600 -0.047 0.000 1.361 55 M HN -0.038 nan 8.290 nan 0.000 0.408 56 K N 0.486 120.849 120.400 -0.062 0.000 2.097 56 K HA -0.140 4.137 4.320 -0.073 0.000 0.206 56 K C 1.694 178.268 176.600 -0.044 0.000 1.049 56 K CA 0.535 56.786 56.287 -0.059 0.000 0.933 56 K CB -0.042 32.427 32.500 -0.051 0.000 0.717 56 K HN 0.086 nan 8.250 nan 0.000 0.442 57 A N 0.783 123.585 122.820 -0.030 0.000 2.123 57 A HA 0.013 4.326 4.320 -0.012 0.000 0.214 57 A C 0.827 178.414 177.584 0.004 0.000 1.152 57 A CA -0.330 51.700 52.037 -0.011 0.000 0.728 57 A CB -0.129 18.870 19.000 -0.001 0.000 0.814 57 A HN -0.118 nan 8.150 nan 0.000 0.464 58 S N 1.394 117.092 115.700 -0.003 0.000 2.430 58 S HA 0.028 4.531 4.470 0.055 0.000 0.282 58 S C 1.233 175.848 174.600 0.024 0.000 1.186 58 S CA -0.606 57.611 58.200 0.030 0.000 1.060 58 S CB 0.293 63.511 63.200 0.029 0.000 0.966 58 S HN -0.174 nan 8.310 nan 0.000 0.501 59 E N 4.430 124.661 120.200 0.052 0.000 2.106 59 E HA -0.136 4.231 4.350 0.029 0.000 0.192 59 E C 1.257 177.908 176.600 0.085 0.000 0.984 59 E CA 0.511 56.943 56.400 0.052 0.000 0.806 59 E CB -0.103 29.629 29.700 0.053 0.000 0.750 59 E HN 0.477 nan 8.360 nan 0.000 0.458 60 D N 0.179 120.664 120.400 0.141 0.000 2.117 60 D HA -0.144 4.613 4.640 0.194 0.000 0.197 60 D C 2.186 178.658 176.300 0.286 0.000 0.987 60 D CA 0.743 54.885 54.000 0.236 0.000 0.829 60 D CB -0.140 40.841 40.800 0.302 0.000 0.961 60 D HN 0.135 nan 8.370 nan 0.000 0.460 61 L N 0.500 121.788 121.223 0.109 0.000 2.046 61 L HA -0.192 3.792 4.340 -0.594 0.000 0.208 61 L C 1.408 178.212 176.870 -0.110 0.000 1.077 61 L CA 1.019 55.680 54.840 -0.300 0.000 0.747 61 L CB 0.205 41.924 42.059 -0.567 0.000 0.896 61 L HN -0.264 nan 8.230 nan 0.000 0.432 62 K N 0.148 120.526 120.400 -0.037 0.000 2.148 62 K HA -0.172 4.114 4.320 -0.057 0.000 0.204 62 K C 2.761 179.380 176.600 0.031 0.000 1.050 62 K CA 0.777 57.052 56.287 -0.021 0.000 0.942 62 K CB 0.041 32.530 32.500 -0.018 0.000 0.724 62 K HN 0.108 nan 8.250 nan 0.000 0.446 63 K N -0.864 119.589 120.400 0.089 0.000 2.057 63 K HA -0.178 4.193 4.320 0.085 0.000 0.206 63 K C 2.192 178.894 176.600 0.170 0.000 1.050 63 K CA 0.768 57.129 56.287 0.122 0.000 0.935 63 K CB -0.193 32.399 32.500 0.153 0.000 0.715 63 K HN 0.134 nan 8.250 nan 0.000 0.439 64 H N -0.494 118.658 119.070 0.137 0.000 2.363 64 H HA 0.017 4.680 4.556 0.179 0.000 0.301 64 H C 1.809 177.198 175.328 0.102 0.000 1.074 64 H CA 1.831 57.988 56.048 0.182 0.000 1.354 64 H CB -0.436 29.538 29.762 0.352 0.000 1.397 64 H HN 0.290 nan 8.280 nan 0.000 0.516 65 G N 0.032 108.835 108.800 0.005 0.000 2.469 65 G HA2 -0.196 3.697 3.960 -0.113 0.000 0.220 65 G HA3 -0.196 3.717 3.960 -0.078 0.000 0.220 65 G C 2.013 176.880 174.900 -0.056 0.000 1.136 65 G CA -0.029 45.028 45.100 -0.071 0.000 0.759 65 G HN 0.218 nan 8.290 nan 0.000 0.562 66 V N 1.768 121.670 119.914 -0.020 0.000 2.379 66 V HA -0.169 3.950 4.120 -0.001 0.000 0.245 66 V C 1.633 177.725 176.094 -0.003 0.000 1.044 66 V CA 1.003 63.302 62.300 -0.001 0.000 1.036 66 V CB -0.595 31.239 31.823 0.019 0.000 0.664 66 V HN 0.092 nan 8.190 nan 0.000 0.453 67 T N 1.414 115.953 114.554 -0.024 0.000 2.635 67 T HA -0.163 4.207 4.350 0.034 0.000 0.267 67 T C 1.890 176.569 174.700 -0.034 0.000 1.040 67 T CA 1.499 63.589 62.100 -0.017 0.000 1.156 67 T CB -0.011 68.866 68.868 0.015 0.000 0.863 67 T HN -0.026 nan 8.240 nan 0.000 0.430 68 V N 2.236 122.072 119.914 -0.129 0.000 2.287 68 V HA -0.191 3.917 4.120 -0.020 0.000 0.248 68 V C 2.366 178.473 176.094 0.022 0.000 1.053 68 V CA 1.699 63.962 62.300 -0.062 0.000 1.027 68 V CB -0.676 31.086 31.823 -0.101 0.000 0.646 68 V HN 0.235 nan 8.190 nan 0.000 0.447 69 L N -0.402 120.853 121.223 0.053 0.000 2.313 69 L HA -0.016 4.447 4.340 0.204 0.000 0.214 69 L C 2.245 179.247 176.870 0.220 0.000 1.119 69 L CA 0.501 55.452 54.840 0.185 0.000 0.809 69 L CB -0.420 41.736 42.059 0.163 0.000 0.933 69 L HN -0.039 nan 8.230 nan 0.000 0.449 70 T N 0.946 115.570 114.554 0.117 0.000 2.896 70 T HA -0.149 4.278 4.350 0.128 0.000 0.263 70 T C 2.153 176.895 174.700 0.069 0.000 1.050 70 T CA 0.775 62.937 62.100 0.104 0.000 1.140 70 T CB 0.086 68.995 68.868 0.068 0.000 0.877 70 T HN 0.130 nan 8.240 nan 0.000 0.457 71 A N 1.845 124.694 122.820 0.047 0.000 1.970 71 A HA -0.005 4.334 4.320 0.031 0.000 0.216 71 A C 1.893 179.453 177.584 -0.039 0.000 1.170 71 A CA 0.579 52.631 52.037 0.025 0.000 0.645 71 A CB -0.320 18.710 19.000 0.051 0.000 0.816 71 A HN -0.176 nan 8.150 nan 0.000 0.447 72 L N 0.368 121.541 121.223 -0.085 0.000 2.240 72 L HA 0.158 4.314 4.340 -0.307 0.000 0.211 72 L C 1.932 178.542 176.870 -0.434 0.000 1.106 72 L CA -0.223 54.442 54.840 -0.291 0.000 0.793 72 L CB -0.053 41.800 42.059 -0.344 0.000 0.927 72 L HN 0.003 nan 8.230 nan 0.000 0.446 73 G N -1.163 107.491 108.800 -0.243 0.000 2.430 73 G HA2 -0.125 3.305 3.960 -0.884 0.000 0.216 73 G HA3 -0.125 3.921 3.960 0.142 0.000 0.216 73 G C 1.555 176.334 174.900 -0.202 0.000 1.146 73 G CA 0.533 45.448 45.100 -0.309 0.000 0.793 73 G HN 0.530 nan 8.290 nan 0.000 0.537 74 A N 1.248 124.008 122.820 -0.101 0.000 1.968 74 A HA -0.022 4.273 4.320 -0.041 0.000 0.217 74 A C 2.161 179.700 177.584 -0.075 0.000 1.169 74 A CA 0.127 52.131 52.037 -0.056 0.000 0.638 74 A CB -0.001 18.993 19.000 -0.009 0.000 0.812 74 A HN -0.105 nan 8.150 nan 0.000 0.446 75 I N -0.146 120.355 120.570 -0.115 0.000 2.141 75 I HA -0.323 3.857 4.170 0.016 0.000 0.236 75 I C 1.514 177.570 176.117 -0.101 0.000 1.071 75 I CA -0.165 61.085 61.300 -0.084 0.000 1.345 75 I CB 0.015 37.938 38.000 -0.128 0.000 1.066 75 I HN -0.300 nan 8.210 nan 0.000 0.406 76 L N 0.554 121.642 121.223 -0.227 0.000 2.129 76 L HA -0.297 4.019 4.340 -0.040 0.000 0.212 76 L C 2.500 179.211 176.870 -0.264 0.000 1.087 76 L CA 0.547 55.266 54.840 -0.202 0.000 0.757 76 L CB -0.727 41.086 42.059 -0.411 0.000 0.896 76 L HN -0.081 nan 8.230 nan 0.000 0.434 77 K N -0.366 119.893 120.400 -0.236 0.000 2.217 77 K HA -0.112 4.085 4.320 -0.206 0.000 0.202 77 K C 2.168 178.623 176.600 -0.241 0.000 1.051 77 K CA 0.460 56.628 56.287 -0.198 0.000 0.952 77 K CB -0.145 32.291 32.500 -0.107 0.000 0.736 77 K HN 0.245 nan 8.250 nan 0.000 0.453 78 K N 0.446 120.716 120.400 -0.216 0.000 2.439 78 K HA 0.039 4.281 4.320 -0.130 0.000 0.197 78 K C 0.360 176.726 176.600 -0.390 0.000 1.041 78 K CA 0.306 56.485 56.287 -0.181 0.000 0.970 78 K CB -0.215 32.262 32.500 -0.039 0.000 0.773 78 K HN -0.073 nan 8.250 nan 0.000 0.479 79 K N -0.792 119.134 120.400 -0.789 0.000 3.451 79 K HA -0.280 2.115 4.320 -3.208 0.000 0.273 79 K C 0.863 176.870 176.600 -0.989 0.000 0.944 79 K CA -0.291 54.983 56.287 -1.688 0.000 0.734 79 K CB -1.178 30.441 32.500 -1.469 0.000 1.437 79 K HN 0.394 nan 8.250 nan 0.000 0.454 80 G N -0.085 108.422 108.800 -0.489 0.000 2.299 80 G HA2 -0.304 3.550 3.960 -0.177 0.000 0.237 80 G HA3 -0.304 3.518 3.960 -0.231 0.000 0.237 80 G C -0.049 174.396 174.900 -0.758 0.000 1.027 80 G CA 0.213 45.071 45.100 -0.404 0.000 0.619 80 G HN 0.544 nan 8.290 nan 0.000 0.513 81 H N 1.676 120.547 119.070 -0.331 0.000 2.768 81 H HA 0.189 4.603 4.556 -0.237 0.000 0.228 81 H C 0.722 175.968 175.328 -0.137 0.000 1.812 81 H CA -0.316 55.593 56.048 -0.231 0.000 1.273 81 H CB -0.506 29.168 29.762 -0.147 0.000 1.631 81 H HN 0.094 nan 8.280 nan 0.000 0.526 82 H N -0.138 118.967 119.070 0.059 0.000 2.528 82 H HA 0.331 4.903 4.556 0.028 0.000 0.282 82 H C 1.014 176.374 175.328 0.053 0.000 1.097 82 H CA -0.603 55.471 56.048 0.044 0.000 1.121 82 H CB 0.526 30.314 29.762 0.042 0.000 1.590 82 H HN 0.077 nan 8.280 nan 0.000 0.553 83 E N 1.905 122.235 120.200 0.217 0.000 2.085 83 E HA -0.187 4.301 4.350 0.229 0.000 0.194 83 E C 2.128 178.800 176.600 0.120 0.000 0.994 83 E CA 1.194 57.698 56.400 0.173 0.000 0.801 83 E CB -0.612 29.147 29.700 0.099 0.000 0.743 83 E HN 0.521 nan 8.360 nan 0.000 0.453 84 A N 2.156 125.032 122.820 0.094 0.000 1.940 84 A HA -0.202 4.154 4.320 0.059 0.000 0.219 84 A C 2.111 179.737 177.584 0.070 0.000 1.176 84 A CA 1.959 54.037 52.037 0.068 0.000 0.631 84 A CB -0.300 18.730 19.000 0.050 0.000 0.814 84 A HN 0.354 nan 8.150 nan 0.000 0.446 85 E N -0.383 119.868 120.200 0.085 0.000 2.190 85 E HA -0.018 4.372 4.350 0.067 0.000 0.191 85 E C 1.850 178.494 176.600 0.073 0.000 0.978 85 E CA 0.698 57.143 56.400 0.076 0.000 0.839 85 E CB -0.744 28.998 29.700 0.070 0.000 0.787 85 E HN 0.485 nan 8.360 nan 0.000 0.473 86 L N 2.219 123.486 121.223 0.074 0.000 2.109 86 L HA -0.064 4.289 4.340 0.022 0.000 0.207 86 L C 1.614 178.500 176.870 0.027 0.000 1.086 86 L CA 0.678 55.534 54.840 0.027 0.000 0.760 86 L CB 0.094 42.160 42.059 0.012 0.000 0.910 86 L HN -0.298 nan 8.230 nan 0.000 0.437 87 K N 0.089 120.520 120.400 0.052 0.000 1.991 87 K HA -0.157 4.188 4.320 0.041 0.000 0.212 87 K C 0.002 176.630 176.600 0.046 0.000 1.049 87 K CA 0.946 57.261 56.287 0.047 0.000 0.932 87 K CB -1.134 31.395 32.500 0.047 0.000 0.717 87 K HN 0.260 nan 8.250 nan 0.000 0.441 88 P HA -0.159 4.288 4.420 0.046 0.000 0.218 88 P C 1.444 178.803 177.300 0.098 0.000 1.149 88 P CA 1.070 64.207 63.100 0.063 0.000 0.817 88 P CB 0.039 31.779 31.700 0.066 0.000 0.785 89 L N 0.054 121.340 121.223 0.106 0.000 2.131 89 L HA -0.053 4.446 4.340 0.265 0.000 0.206 89 L C 2.466 179.421 176.870 0.143 0.000 1.087 89 L CA 1.159 56.085 54.840 0.143 0.000 0.767 89 L CB -0.911 41.186 42.059 0.063 0.000 0.917 89 L HN -0.279 nan 8.230 nan 0.000 0.441 90 A N -0.188 122.677 122.820 0.075 0.000 1.898 90 A HA -0.233 4.201 4.320 0.190 0.000 0.216 90 A C 1.790 179.425 177.584 0.085 0.000 1.181 90 A CA 0.872 52.986 52.037 0.129 0.000 0.620 90 A CB -0.362 18.692 19.000 0.091 0.000 0.819 90 A HN 0.009 nan 8.150 nan 0.000 0.442 91 Q N -0.342 119.469 119.800 0.018 0.000 2.123 91 Q HA -0.179 4.060 4.340 -0.169 0.000 0.199 91 Q C 2.018 177.940 176.000 -0.130 0.000 0.966 91 Q CA 0.280 56.033 55.803 -0.084 0.000 0.845 91 Q CB 0.056 28.769 28.738 -0.043 0.000 0.907 91 Q HN 0.261 nan 8.270 nan 0.000 0.439 92 S N -0.668 115.031 115.700 -0.002 0.000 2.414 92 S HA -0.125 4.197 4.470 -0.248 0.000 0.227 92 S C 1.455 175.964 174.600 -0.152 0.000 1.022 92 S CA 0.098 58.243 58.200 -0.092 0.000 0.958 92 S CB -0.333 62.895 63.200 0.047 0.000 0.797 92 S HN 0.401 nan 8.310 nan 0.000 0.493 93 H N 1.283 120.368 119.070 0.024 0.000 2.470 93 H HA -0.033 4.661 4.556 0.230 0.000 0.289 93 H C 1.785 177.025 175.328 -0.147 0.000 1.033 93 H CA -0.238 55.882 56.048 0.121 0.000 1.331 93 H CB 0.006 29.909 29.762 0.234 0.000 1.414 93 H HN -0.015 nan 8.280 nan 0.000 0.545 94 A N 0.111 122.691 122.820 -0.401 0.000 1.861 94 A HA -0.084 3.639 4.320 -0.995 0.000 0.212 94 A C 2.050 178.983 177.584 -1.086 0.000 1.199 94 A CA 1.055 52.472 52.037 -1.033 0.000 0.613 94 A CB -0.161 17.944 19.000 -1.492 0.000 0.846 94 A HN 0.101 nan 8.150 nan 0.000 0.446 95 T N -3.498 110.520 114.554 -0.893 0.000 3.051 95 T HA 0.065 3.907 4.350 -0.847 0.000 0.255 95 T C 1.631 176.111 174.700 -0.367 0.000 1.085 95 T CA 0.603 62.313 62.100 -0.649 0.000 1.109 95 T CB 0.334 68.932 68.868 -0.450 0.000 0.921 95 T HN 0.026 nan 8.240 nan 0.000 0.488 96 K N 0.321 120.463 120.400 -0.429 0.000 2.273 96 K HA 0.093 4.228 4.320 -0.309 0.000 0.206 96 K C 1.691 178.027 176.600 -0.440 0.000 1.072 96 K CA 0.081 56.083 56.287 -0.474 0.000 0.953 96 K CB -0.110 32.002 32.500 -0.646 0.000 1.043 96 K HN -0.148 nan 8.250 nan 0.000 0.477 97 H N 0.788 119.724 119.070 -0.223 0.000 2.465 97 H HA 0.066 4.497 4.556 -0.209 0.000 0.289 97 H C -0.069 175.165 175.328 -0.156 0.000 1.022 97 H CA -0.094 55.816 56.048 -0.230 0.000 1.340 97 H CB 0.510 30.048 29.762 -0.374 0.000 1.437 97 H HN -0.210 nan 8.280 nan 0.000 0.539 98 K N 0.373 120.729 120.400 -0.072 0.000 3.585 98 K HA -0.171 4.089 4.320 -0.099 0.000 0.275 98 K C -0.790 175.817 176.600 0.012 0.000 1.026 98 K CA -0.111 56.145 56.287 -0.050 0.000 0.800 98 K CB -1.276 31.208 32.500 -0.025 0.000 1.401 98 K HN -0.023 nan 8.250 nan 0.000 0.453 99 I N 2.270 122.883 120.570 0.072 0.000 2.330 99 I HA 0.326 4.541 4.170 0.076 0.000 0.286 99 I C -2.406 173.755 176.117 0.074 0.000 1.025 99 I CA -2.708 58.657 61.300 0.108 0.000 1.197 99 I CB -0.681 37.490 38.000 0.285 0.000 1.358 99 I HN -0.068 nan 8.210 nan 0.000 0.467 100 P HA 0.005 4.399 4.420 -0.042 0.000 0.267 100 P C 0.935 178.109 177.300 -0.209 0.000 1.201 100 P CA -0.334 62.626 63.100 -0.234 0.000 0.775 100 P CB 0.730 32.127 31.700 -0.504 0.000 0.854 101 I N 1.388 121.825 120.570 -0.221 0.000 2.335 101 I HA -0.277 3.677 4.170 -0.360 0.000 0.251 101 I C 1.747 177.711 176.117 -0.254 0.000 1.129 101 I CA 1.099 62.215 61.300 -0.307 0.000 1.402 101 I CB -0.870 36.938 38.000 -0.321 0.000 1.069 101 I HN 0.231 nan 8.210 nan 0.000 0.424 102 K N 0.828 121.051 120.400 -0.295 0.000 2.152 102 K HA -0.176 3.897 4.320 -0.413 0.000 0.206 102 K C 2.410 178.660 176.600 -0.584 0.000 1.048 102 K CA 1.265 57.288 56.287 -0.441 0.000 0.933 102 K CB -0.350 31.895 32.500 -0.425 0.000 0.721 102 K HN 0.494 nan 8.250 nan 0.000 0.447 103 Y N -0.289 119.761 120.300 -0.416 0.000 2.314 103 Y HA -0.088 4.226 4.550 -0.393 0.000 0.293 103 Y C 1.742 177.621 175.900 -0.036 0.000 1.129 103 Y CA 0.177 58.170 58.100 -0.179 0.000 1.201 103 Y CB 0.041 38.537 38.460 0.059 0.000 0.999 103 Y HN -0.048 nan 8.280 nan 0.000 0.541 104 L N 0.585 121.852 121.223 0.075 0.000 2.201 104 L HA -0.203 4.244 4.340 0.177 0.000 0.212 104 L C 2.221 179.144 176.870 0.089 0.000 1.105 104 L CA 0.689 55.583 54.840 0.091 0.000 0.775 104 L CB -0.210 41.841 42.059 -0.014 0.000 0.913 104 L HN 0.073 nan 8.230 nan 0.000 0.440 105 E N 0.024 120.217 120.200 -0.012 0.000 2.158 105 E HA -0.196 4.187 4.350 0.054 0.000 0.191 105 E C 2.203 178.905 176.600 0.170 0.000 0.982 105 E CA 0.469 56.883 56.400 0.024 0.000 0.823 105 E CB -0.001 29.650 29.700 -0.081 0.000 0.766 105 E HN 0.522 nan 8.360 nan 0.000 0.468 106 F N 0.541 120.516 119.950 0.042 0.000 2.186 106 F HA -0.150 4.384 4.527 0.012 0.000 0.299 106 F C 2.726 178.580 175.800 0.090 0.000 1.090 106 F CA -0.111 57.887 58.000 -0.004 0.000 1.307 106 F CB 0.043 38.910 39.000 -0.222 0.000 1.019 106 F HN -0.433 nan 8.300 nan 0.000 0.489 107 I N -0.527 120.222 120.570 0.298 0.000 2.406 107 I HA -0.228 4.057 4.170 0.191 0.000 0.249 107 I C 1.602 177.823 176.117 0.174 0.000 1.122 107 I CA 0.323 61.753 61.300 0.216 0.000 1.431 107 I CB 0.347 38.475 38.000 0.213 0.000 1.087 107 I HN 0.104 nan 8.210 nan 0.000 0.424 108 S N 1.440 117.244 115.700 0.174 0.000 2.382 108 S HA -0.108 4.428 4.470 0.110 0.000 0.228 108 S C 1.731 176.422 174.600 0.152 0.000 1.027 108 S CA 1.069 59.355 58.200 0.142 0.000 0.991 108 S CB -0.186 63.097 63.200 0.137 0.000 0.823 108 S HN 0.104 nan 8.310 nan 0.000 0.469 109 E N 0.642 120.949 120.200 0.178 0.000 2.072 109 E HA -0.163 4.286 4.350 0.164 0.000 0.190 109 E C 2.518 179.217 176.600 0.165 0.000 0.982 109 E CA -0.046 56.459 56.400 0.174 0.000 0.803 109 E CB -0.516 29.298 29.700 0.191 0.000 0.755 109 E HN 0.518 nan 8.360 nan 0.000 0.453 110 A N 1.098 124.012 122.820 0.157 0.000 1.865 110 A HA -0.262 4.131 4.320 0.122 0.000 0.217 110 A C 1.959 179.621 177.584 0.131 0.000 1.191 110 A CA 1.166 53.279 52.037 0.126 0.000 0.623 110 A CB -0.300 18.753 19.000 0.088 0.000 0.826 110 A HN -0.137 nan 8.150 nan 0.000 0.444 111 I N -0.250 120.390 120.570 0.118 0.000 2.145 111 I HA -0.494 3.729 4.170 0.089 0.000 0.244 111 I C 2.281 178.454 176.117 0.094 0.000 1.075 111 I CA 0.553 61.918 61.300 0.107 0.000 1.332 111 I CB -0.206 37.868 38.000 0.122 0.000 1.033 111 I HN 0.063 nan 8.210 nan 0.000 0.410 112 I N -0.389 120.268 120.570 0.145 0.000 2.226 112 I HA -0.344 3.918 4.170 0.153 0.000 0.245 112 I C 2.658 178.882 176.117 0.179 0.000 1.100 112 I CA 1.621 63.039 61.300 0.196 0.000 1.374 112 I CB -0.555 37.608 38.000 0.272 0.000 1.057 112 I HN 0.275 nan 8.210 nan 0.000 0.413 113 H N 0.790 119.909 119.070 0.083 0.000 2.353 113 H HA -0.245 4.366 4.556 0.092 0.000 0.300 113 H C 1.805 177.165 175.328 0.053 0.000 1.090 113 H CA 1.411 57.501 56.048 0.069 0.000 1.327 113 H CB 0.319 30.102 29.762 0.035 0.000 1.383 113 H HN 0.256 nan 8.280 nan 0.000 0.508 114 V N -0.278 119.623 119.914 -0.022 0.000 2.379 114 V HA -0.297 3.716 4.120 -0.178 0.000 0.245 114 V C 1.583 177.605 176.094 -0.120 0.000 1.044 114 V CA 0.934 63.175 62.300 -0.099 0.000 1.036 114 V CB -0.337 31.468 31.823 -0.031 0.000 0.664 114 V HN 0.282 nan 8.190 nan 0.000 0.453 115 L N -0.640 120.486 121.223 -0.162 0.000 2.362 115 L HA -0.193 4.106 4.340 -0.067 0.000 0.219 115 L C 2.406 179.032 176.870 -0.408 0.000 1.134 115 L CA 0.488 55.112 54.840 -0.360 0.000 0.807 115 L CB -0.632 40.949 42.059 -0.797 0.000 0.927 115 L HN 0.182 nan 8.230 nan 0.000 0.447 116 H N 0.198 119.106 119.070 -0.269 0.000 2.399 116 H HA 0.014 4.668 4.556 0.163 0.000 0.300 116 H C 2.256 177.542 175.328 -0.069 0.000 1.048 116 H CA 0.552 56.609 56.048 0.016 0.000 1.370 116 H CB 0.739 30.597 29.762 0.161 0.000 1.428 116 H HN 0.211 nan 8.280 nan 0.000 0.534 117 S N 0.921 116.544 115.700 -0.128 0.000 2.351 117 S HA -0.114 4.268 4.470 -0.147 0.000 0.220 117 S C 1.391 175.856 174.600 -0.225 0.000 1.035 117 S CA 0.772 58.854 58.200 -0.198 0.000 1.031 117 S CB -0.078 62.960 63.200 -0.271 0.000 0.928 117 S HN 0.289 nan 8.310 nan 0.000 0.433 118 R N 0.652 121.001 120.500 -0.251 0.000 2.637 118 R HA 0.131 4.224 4.340 -0.412 0.000 0.269 118 R C -0.069 176.058 176.300 -0.288 0.000 1.089 118 R CA -0.064 55.803 56.100 -0.388 0.000 1.177 118 R CB 0.413 30.445 30.300 -0.447 0.000 1.091 118 R HN -0.003 nan 8.270 nan 0.000 0.540 119 H N -1.652 117.351 119.070 -0.111 0.000 2.527 119 H HA -0.146 4.376 4.556 -0.056 0.000 0.321 119 H C -1.595 173.694 175.328 -0.064 0.000 1.092 119 H CA -0.325 55.678 56.048 -0.074 0.000 1.118 119 H CB -1.780 27.942 29.762 -0.067 0.000 1.536 119 H HN 0.299 nan 8.280 nan 0.000 0.407 120 P HA -0.037 4.379 4.420 -0.322 -0.189 0.214 120 P C 1.651 178.933 177.300 -0.030 0.000 1.163 120 P CA 0.946 63.959 63.100 -0.145 0.000 0.883 120 P CB 0.269 31.867 31.700 -0.171 0.000 0.788 121 G N -0.771 108.037 108.800 0.013 0.000 2.511 121 G HA2 -0.037 3.941 3.960 0.031 0.000 0.217 121 G HA3 -0.037 3.939 3.960 0.027 0.000 0.217 121 G C 1.055 176.013 174.900 0.098 0.000 1.133 121 G CA -0.221 44.907 45.100 0.046 0.000 0.792 121 G HN -0.091 nan 8.290 nan 0.000 0.539 122 D N -1.215 119.274 120.400 0.148 0.000 2.333 122 D HA 0.003 4.756 4.640 0.188 0.000 0.208 122 D C 0.779 177.241 176.300 0.270 0.000 0.984 122 D CA -0.204 53.913 54.000 0.194 0.000 0.873 122 D CB 0.071 40.967 40.800 0.160 0.000 0.935 122 D HN -0.078 nan 8.370 nan 0.000 0.521 123 F N 2.923 122.911 119.950 0.063 0.000 2.366 123 F HA 0.190 4.768 4.527 0.086 0.000 0.328 123 F C 0.251 176.103 175.800 0.087 0.000 1.180 123 F CA -0.804 57.243 58.000 0.079 0.000 1.232 123 F CB 0.368 39.422 39.000 0.091 0.000 1.513 123 F HN -0.557 nan 8.300 nan 0.000 0.540 124 G N 2.037 110.834 108.800 -0.004 0.000 2.653 124 G HA2 -0.039 3.933 3.960 0.021 0.000 0.265 124 G HA3 -0.039 3.910 3.960 -0.018 0.000 0.265 124 G C 0.680 175.495 174.900 -0.142 0.000 1.237 124 G CA -0.619 44.461 45.100 -0.034 0.000 0.946 124 G HN 0.063 nan 8.290 nan 0.000 0.522 125 A N 0.652 123.422 122.820 -0.083 0.000 1.940 125 A HA -0.294 3.939 4.320 -0.144 0.000 0.219 125 A C 1.195 178.688 177.584 -0.153 0.000 1.176 125 A CA 0.516 52.489 52.037 -0.107 0.000 0.631 125 A CB -0.081 18.887 19.000 -0.052 0.000 0.814 125 A HN 0.202 nan 8.150 nan 0.000 0.446 126 D N -0.471 119.854 120.400 -0.125 0.000 2.178 126 D HA -0.122 4.459 4.640 -0.100 0.000 0.202 126 D C 1.697 177.907 176.300 -0.151 0.000 0.974 126 D CA 0.139 54.072 54.000 -0.112 0.000 0.841 126 D CB -0.405 40.353 40.800 -0.070 0.000 0.953 126 D HN 0.157 nan 8.370 nan 0.000 0.478 127 A N 1.328 124.015 122.820 -0.222 0.000 1.935 127 A HA -0.035 4.208 4.320 -0.128 0.000 0.214 127 A C 2.046 179.349 177.584 -0.468 0.000 1.178 127 A CA 0.291 52.178 52.037 -0.249 0.000 0.640 127 A CB -0.405 18.507 19.000 -0.148 0.000 0.825 127 A HN -0.106 nan 8.150 nan 0.000 0.447 128 Q N -0.012 119.323 119.800 -0.775 0.000 2.119 128 Q HA -0.110 3.710 4.340 -0.866 0.000 0.201 128 Q C 2.007 177.872 176.000 -0.225 0.000 0.972 128 Q CA 0.468 55.859 55.803 -0.686 0.000 0.847 128 Q CB 0.014 28.432 28.738 -0.532 0.000 0.903 128 Q HN 0.301 nan 8.270 nan 0.000 0.433 129 G N 0.211 108.898 108.800 -0.187 0.000 2.404 129 G HA2 -0.199 3.710 3.960 -0.084 0.000 0.215 129 G HA3 -0.199 3.701 3.960 -0.099 0.000 0.215 129 G C 1.424 176.260 174.900 -0.106 0.000 1.174 129 G CA 0.743 45.776 45.100 -0.112 0.000 0.780 129 G HN 0.469 nan 8.290 nan 0.000 0.537 130 A N 1.004 123.751 122.820 -0.121 0.000 1.968 130 A HA -0.083 4.136 4.320 -0.169 0.000 0.217 130 A C 2.144 179.660 177.584 -0.114 0.000 1.169 130 A CA 0.090 52.045 52.037 -0.136 0.000 0.638 130 A CB -0.099 18.832 19.000 -0.114 0.000 0.812 130 A HN -0.080 nan 8.150 nan 0.000 0.446 131 M N 0.407 119.994 119.600 -0.022 0.000 2.132 131 M HA -0.081 4.425 4.480 0.044 0.000 0.263 131 M C 1.522 177.850 176.300 0.047 0.000 1.065 131 M CA 0.542 55.892 55.300 0.084 0.000 1.122 131 M CB -0.427 32.363 32.600 0.318 0.000 1.365 131 M HN 0.031 nan 8.290 nan 0.000 0.411 132 N N 0.386 119.106 118.700 0.033 0.000 2.043 132 N HA -0.231 4.545 4.740 0.060 0.000 0.193 132 N C 1.388 176.889 175.510 -0.014 0.000 1.037 132 N CA 1.319 54.385 53.050 0.026 0.000 0.851 132 N CB 0.182 38.680 38.487 0.018 0.000 1.027 132 N HN 0.379 nan 8.380 nan 0.000 0.422 133 K N -0.593 119.767 120.400 -0.067 0.000 2.209 133 K HA -0.081 4.200 4.320 -0.064 0.000 0.204 133 K C 1.264 177.788 176.600 -0.127 0.000 1.048 133 K CA 0.146 56.370 56.287 -0.104 0.000 0.940 133 K CB 0.258 32.660 32.500 -0.163 0.000 0.729 133 K HN 0.043 nan 8.250 nan 0.000 0.451 134 A N 0.708 123.433 122.820 -0.158 0.000 1.968 134 A HA 0.037 4.240 4.320 -0.195 0.000 0.217 134 A C 1.768 179.359 177.584 0.011 0.000 1.169 134 A CA 0.853 52.807 52.037 -0.139 0.000 0.638 134 A CB -0.235 18.684 19.000 -0.135 0.000 0.812 134 A HN 0.013 nan 8.150 nan 0.000 0.446 135 L N -0.051 121.178 121.223 0.010 0.000 2.131 135 L HA -0.090 4.260 4.340 0.017 0.000 0.206 135 L C 1.742 178.706 176.870 0.156 0.000 1.087 135 L CA 0.099 54.977 54.840 0.063 0.000 0.767 135 L CB -0.364 41.721 42.059 0.044 0.000 0.917 135 L HN 0.078 nan 8.230 nan 0.000 0.441 136 E N -0.020 120.228 120.200 0.080 0.000 2.150 136 E HA -0.282 4.108 4.350 0.066 0.000 0.193 136 E C 2.050 178.688 176.600 0.063 0.000 0.985 136 E CA 0.623 57.057 56.400 0.057 0.000 0.814 136 E CB -0.141 29.570 29.700 0.019 0.000 0.752 136 E HN 0.358 nan 8.360 nan 0.000 0.466 137 L N -0.050 121.226 121.223 0.087 0.000 2.156 137 L HA -0.149 4.240 4.340 0.082 0.000 0.208 137 L C 1.855 178.835 176.870 0.183 0.000 1.095 137 L CA 1.358 56.273 54.840 0.124 0.000 0.770 137 L CB -0.123 42.021 42.059 0.143 0.000 0.914 137 L HN 0.019 nan 8.230 nan 0.000 0.439 138 F N 0.226 120.175 119.950 -0.002 0.000 2.186 138 F HA -0.231 4.191 4.527 -0.176 0.000 0.299 138 F C 2.320 178.058 175.800 -0.104 0.000 1.090 138 F CA 1.082 59.017 58.000 -0.109 0.000 1.307 138 F CB -0.008 38.904 39.000 -0.147 0.000 1.019 138 F HN -0.171 nan 8.300 nan 0.000 0.489 139 R N 0.844 121.309 120.500 -0.057 0.000 2.115 139 R HA -0.118 3.992 4.340 -0.383 0.000 0.226 139 R C 2.394 178.574 176.300 -0.200 0.000 1.100 139 R CA 1.486 57.464 56.100 -0.202 0.000 0.980 139 R CB -0.320 29.955 30.300 -0.041 0.000 0.875 139 R HN 0.355 nan 8.270 nan 0.000 0.445 140 K N -0.093 120.247 120.400 -0.100 0.000 2.062 140 K HA -0.112 4.160 4.320 -0.080 0.000 0.205 140 K C 0.945 177.502 176.600 -0.072 0.000 1.051 140 K CA 1.753 57.999 56.287 -0.070 0.000 0.941 140 K CB 0.061 32.552 32.500 -0.015 0.000 0.719 140 K HN 0.098 nan 8.250 nan 0.000 0.440 141 D N 0.639 121.007 120.400 -0.053 0.000 2.178 141 D HA -0.109 4.528 4.640 -0.005 0.000 0.202 141 D C 1.686 177.927 176.300 -0.099 0.000 0.974 141 D CA 0.809 54.798 54.000 -0.018 0.000 0.841 141 D CB 0.200 41.073 40.800 0.122 0.000 0.953 141 D HN 0.074 nan 8.370 nan 0.000 0.478 142 I N 0.717 121.135 120.570 -0.252 0.000 2.286 142 I HA -0.201 3.872 4.170 -0.162 0.000 0.245 142 I C 1.205 177.184 176.117 -0.230 0.000 1.104 142 I CA -0.217 60.908 61.300 -0.293 0.000 1.397 142 I CB 0.414 38.087 38.000 -0.545 0.000 1.072 142 I HN -0.268 nan 8.210 nan 0.000 0.417 143 A N 1.167 123.818 122.820 -0.282 0.000 1.972 143 A HA -0.044 4.078 4.320 -0.331 0.000 0.219 143 A C 1.800 179.365 177.584 -0.032 0.000 1.169 143 A CA 0.700 52.606 52.037 -0.218 0.000 0.635 143 A CB -0.212 18.671 19.000 -0.194 0.000 0.810 143 A HN 0.128 nan 8.150 nan 0.000 0.446 144 A N -0.112 122.694 122.820 -0.023 0.000 1.873 144 A HA -0.181 4.151 4.320 0.021 0.000 0.215 144 A C 1.782 179.402 177.584 0.060 0.000 1.186 144 A CA 0.219 52.267 52.037 0.019 0.000 0.616 144 A CB -0.379 18.628 19.000 0.012 0.000 0.823 144 A HN 0.038 nan 8.150 nan 0.000 0.442 145 K N -2.017 118.429 120.400 0.076 0.000 2.148 145 K HA -0.077 4.291 4.320 0.080 0.000 0.204 145 K C 1.979 178.687 176.600 0.181 0.000 1.050 145 K CA 0.156 56.509 56.287 0.110 0.000 0.942 145 K CB -0.632 31.925 32.500 0.095 0.000 0.724 145 K HN 0.337 nan 8.250 nan 0.000 0.446 146 Y N 1.327 121.622 120.300 -0.008 0.000 2.145 146 Y HA -0.208 4.373 4.550 0.051 0.000 0.286 146 Y C 2.025 177.970 175.900 0.076 0.000 1.145 146 Y CA 0.357 58.476 58.100 0.031 0.000 1.148 146 Y CB -0.065 38.400 38.460 0.008 0.000 0.981 146 Y HN -0.119 nan 8.280 nan 0.000 0.507 147 K N 0.757 121.279 120.400 0.204 0.000 2.063 147 K HA -0.283 4.105 4.320 0.113 0.000 0.208 147 K C 2.460 179.107 176.600 0.079 0.000 1.048 147 K CA 1.184 57.539 56.287 0.113 0.000 0.928 147 K CB -0.119 32.423 32.500 0.071 0.000 0.713 147 K HN 0.367 nan 8.250 nan 0.000 0.442 148 E N 0.591 120.838 120.200 0.078 0.000 2.110 148 E HA -0.174 4.199 4.350 0.039 0.000 0.193 148 E C 1.826 178.461 176.600 0.058 0.000 0.988 148 E CA 1.104 57.537 56.400 0.054 0.000 0.804 148 E CB 0.089 29.820 29.700 0.051 0.000 0.745 148 E HN 0.382 nan 8.360 nan 0.000 0.458 149 L N -0.455 120.826 121.223 0.096 0.000 2.509 149 L HA 0.199 4.592 4.340 0.088 0.000 0.222 149 L C 1.188 178.125 176.870 0.111 0.000 1.123 149 L CA 0.371 55.297 54.840 0.144 0.000 0.856 149 L CB 0.234 42.411 42.059 0.197 0.000 0.985 149 L HN 0.364 nan 8.230 nan 0.000 0.456 150 G N -0.214 108.611 108.800 0.041 0.000 2.303 150 G HA2 -0.307 3.611 3.960 -0.069 0.000 0.260 150 G HA3 -0.307 3.525 3.960 -0.213 0.000 0.260 150 G C -0.133 174.602 174.900 -0.274 0.000 1.106 150 G CA -0.088 44.943 45.100 -0.115 0.000 0.900 150 G HN 0.434 nan 8.290 nan 0.000 0.495 151 Y N -0.563 119.713 120.300 -0.041 0.000 2.825 151 Y HA 0.066 4.587 4.550 -0.048 0.000 0.259 151 Y C 0.957 176.913 175.900 0.093 0.000 1.113 151 Y CA -0.494 57.575 58.100 -0.051 0.000 1.241 151 Y CB 0.354 38.675 38.460 -0.232 0.000 1.331 151 Y HN -0.429 nan 8.280 nan 0.000 0.570 152 Q N 1.384 121.324 119.800 0.233 0.000 2.133 152 Q HA -0.180 4.358 4.340 0.330 0.000 0.208 152 Q C 1.198 177.290 176.000 0.153 0.000 0.991 152 Q CA 0.904 56.833 55.803 0.209 0.000 0.867 152 Q CB 0.378 29.175 28.738 0.098 0.000 0.911 152 Q HN 0.095 nan 8.270 nan 0.000 0.417 153 G N 0.000 108.859 108.800 0.098 0.000 5.446 153 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 153 G HA3 0.000 3.971 3.960 0.018 0.000 0.244 153 G CA 0.000 45.129 45.100 0.048 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925