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 2rgq_1_B DATA FIRST_RESID 2 DATA SEQUENCE ELTALDKLEI XELAARFEXS LDKEDVENYL ATFASDGALQ GFWGIAKGKE DATA SEQUENCE ELRQGFYAXL DTFARGKRHC SSNAIIQGNY DEATXESYLT VVNREDLNRA DATA SEQUENCE GSAFVKDQVR KINGKWYLIL RQIEVDPSLP LLQ 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.702 176.600 0.170 0.000 1.382 2 E CA 0.000 56.470 56.400 0.116 0.000 0.976 2 E CB 0.000 29.739 29.700 0.065 0.000 0.812 3 L N 2.150 123.463 121.223 0.150 0.000 2.367 3 L HA 0.606 4.945 4.340 -0.002 0.000 0.275 3 L C 1.070 178.001 176.870 0.101 0.000 1.129 3 L CA 0.743 55.675 54.840 0.154 0.000 0.839 3 L CB 1.027 43.131 42.059 0.075 0.000 1.133 3 L HN 0.966 nan 8.230 nan 0.000 0.453 4 T N 1.555 116.180 114.554 0.118 0.000 2.881 4 T HA 0.599 4.948 4.350 -0.002 0.000 0.278 4 T C 1.165 175.887 174.700 0.035 0.000 0.982 4 T CA -0.213 61.932 62.100 0.075 0.000 0.989 4 T CB 1.173 70.096 68.868 0.091 0.000 1.058 4 T HN 0.678 nan 8.240 nan 0.000 0.529 5 A N 0.534 123.365 122.820 0.019 0.000 1.933 5 A HA 0.078 4.397 4.320 -0.002 0.000 0.218 5 A C 2.344 179.925 177.584 -0.006 0.000 1.175 5 A CA 1.185 53.220 52.037 -0.004 0.000 0.628 5 A CB -1.140 17.859 19.000 -0.003 0.000 0.814 5 A HN 0.836 nan 8.150 nan 0.000 0.444 6 L N -0.449 120.788 121.223 0.022 0.000 2.083 6 L HA -0.205 4.134 4.340 -0.002 0.000 0.209 6 L C 2.125 179.020 176.870 0.041 0.000 1.083 6 L CA 1.415 56.274 54.840 0.033 0.000 0.752 6 L CB -0.648 41.444 42.059 0.054 0.000 0.899 6 L HN 0.346 nan 8.230 nan 0.000 0.433 7 D N 0.271 120.721 120.400 0.084 0.000 2.104 7 D HA -0.183 4.455 4.640 -0.002 0.000 0.194 7 D C 2.167 178.304 176.300 -0.271 0.000 0.994 7 D CA 1.231 55.273 54.000 0.070 0.000 0.830 7 D CB -0.097 40.841 40.800 0.230 0.000 0.959 7 D HN 0.287 nan 8.370 nan 0.000 0.452 8 K N 0.362 120.643 120.400 -0.198 0.000 2.032 8 K HA -0.112 4.207 4.320 -0.002 0.000 0.209 8 K C 2.429 178.907 176.600 -0.203 0.000 1.048 8 K CA 0.701 56.849 56.287 -0.232 0.000 0.927 8 K CB -0.293 32.122 32.500 -0.141 0.000 0.712 8 K HN 0.157 nan 8.250 nan 0.000 0.441 9 L N 0.851 121.998 121.223 -0.127 0.000 2.046 9 L HA -0.199 4.140 4.340 -0.002 0.000 0.208 9 L C 2.614 179.418 176.870 -0.109 0.000 1.077 9 L CA 1.304 56.087 54.840 -0.095 0.000 0.747 9 L CB -0.385 41.643 42.059 -0.051 0.000 0.896 9 L HN 0.289 nan 8.230 nan 0.000 0.432 10 E N 0.423 120.555 120.200 -0.114 0.000 2.077 10 E HA -0.145 4.203 4.350 -0.002 0.000 0.193 10 E C 1.171 177.652 176.600 -0.198 0.000 0.989 10 E CA 0.487 56.830 56.400 -0.097 0.000 0.800 10 E CB 0.109 29.832 29.700 0.037 0.000 0.746 10 E HN 0.332 nan 8.360 nan 0.000 0.452 14 L N 1.365 122.532 121.223 -0.093 0.000 2.017 14 L HA -0.105 4.234 4.340 -0.002 0.000 0.208 14 L C 2.627 179.457 176.870 -0.067 0.000 1.073 14 L CA 1.834 56.615 54.840 -0.099 0.000 0.745 14 L CB -0.403 41.566 42.059 -0.149 0.000 0.894 14 L HN 0.166 nan 8.230 nan 0.000 0.432 15 A N 0.012 122.776 122.820 -0.093 0.000 1.877 15 A HA -0.195 4.123 4.320 -0.002 0.000 0.216 15 A C 2.533 180.143 177.584 0.044 0.000 1.186 15 A CA 1.846 53.839 52.037 -0.074 0.000 0.620 15 A CB -0.838 18.097 19.000 -0.107 0.000 0.822 15 A HN 0.403 nan 8.150 nan 0.000 0.443 16 A N -0.320 122.516 122.820 0.027 0.000 1.908 16 A HA -0.183 4.135 4.320 -0.002 0.000 0.218 16 A C 2.254 179.892 177.584 0.091 0.000 1.181 16 A CA 1.695 53.768 52.037 0.059 0.000 0.627 16 A CB -0.457 18.558 19.000 0.026 0.000 0.818 16 A HN 0.563 nan 8.150 nan 0.000 0.445 17 R N -2.032 118.511 120.500 0.073 0.000 2.075 17 R HA -0.070 4.269 4.340 -0.002 0.000 0.232 17 R C 2.005 178.396 176.300 0.152 0.000 1.126 17 R CA 1.477 57.626 56.100 0.081 0.000 0.963 17 R CB -0.527 29.792 30.300 0.032 0.000 0.858 17 R HN 0.573 nan 8.270 nan 0.000 0.435 18 F N 2.253 122.203 119.950 -0.001 0.000 2.065 18 F HA -0.179 4.347 4.527 -0.002 0.000 0.298 18 F C 1.141 177.042 175.800 0.169 0.000 1.112 18 F CA 1.367 59.406 58.000 0.066 0.000 1.212 18 F CB -0.094 38.885 39.000 -0.036 0.000 0.975 18 F HN -0.109 nan 8.300 nan 0.000 0.476 22 L N 3.365 124.654 121.223 0.110 0.000 2.017 22 L HA 0.122 4.461 4.340 -0.002 0.000 0.208 22 L C 1.751 178.525 176.870 -0.160 0.000 1.073 22 L CA 2.584 57.337 54.840 -0.145 0.000 0.745 22 L CB -0.841 41.015 42.059 -0.338 0.000 0.894 22 L HN 0.333 nan 8.230 nan 0.000 0.432 23 D N -0.309 120.077 120.400 -0.023 0.000 2.144 23 D HA -0.171 4.468 4.640 -0.002 0.000 0.200 23 D C 2.067 178.379 176.300 0.019 0.000 0.978 23 D CA 1.226 55.244 54.000 0.031 0.000 0.833 23 D CB -0.049 40.818 40.800 0.112 0.000 0.961 23 D HN 0.392 nan 8.370 nan 0.000 0.470 24 K N 0.445 120.871 120.400 0.043 0.000 2.432 24 K HA -0.019 4.299 4.320 -0.002 0.000 0.196 24 K C 0.041 176.680 176.600 0.065 0.000 1.038 24 K CA 0.202 56.520 56.287 0.052 0.000 0.986 24 K CB 0.229 32.766 32.500 0.063 0.000 0.782 24 K HN 0.137 nan 8.250 nan 0.000 0.485 25 E N 1.093 121.338 120.200 0.076 0.000 2.513 25 E HA -0.195 4.153 4.350 -0.002 0.000 0.257 25 E C -0.627 176.143 176.600 0.282 0.000 1.098 25 E CA 0.407 56.899 56.400 0.153 0.000 0.752 25 E CB -1.361 28.376 29.700 0.061 0.000 1.324 25 E HN 0.246 nan 8.360 nan 0.000 0.403 26 D N 1.110 121.639 120.400 0.215 0.000 2.494 26 D HA 0.154 4.792 4.640 -0.002 0.000 0.217 26 D C 0.744 176.953 176.300 -0.151 0.000 1.153 26 D CA -0.105 53.931 54.000 0.061 0.000 0.954 26 D CB 1.233 42.065 40.800 0.054 0.000 1.034 26 D HN 0.056 nan 8.370 nan 0.000 0.518 27 V N 4.190 123.888 119.914 -0.359 0.000 2.490 27 V HA -0.170 3.948 4.120 -0.002 0.000 0.250 27 V C 1.802 177.657 176.094 -0.398 0.000 1.061 27 V CA 1.652 63.397 62.300 -0.925 0.000 1.064 27 V CB -0.023 31.322 31.823 -0.798 0.000 0.670 27 V HN 0.423 nan 8.190 nan 0.000 0.461 28 E N 0.257 120.356 120.200 -0.168 0.000 2.072 28 E HA -0.152 4.197 4.350 -0.002 0.000 0.191 28 E C 2.029 178.608 176.600 -0.036 0.000 0.985 28 E CA 1.248 57.604 56.400 -0.073 0.000 0.801 28 E CB -0.553 29.130 29.700 -0.029 0.000 0.750 28 E HN 0.610 nan 8.360 nan 0.000 0.452 29 N N 0.347 119.032 118.700 -0.024 0.000 2.331 29 N HA -0.131 4.607 4.740 -0.002 0.000 0.180 29 N C 1.725 177.254 175.510 0.030 0.000 1.019 29 N CA 0.480 53.537 53.050 0.011 0.000 0.881 29 N CB -0.326 38.175 38.487 0.023 0.000 0.972 29 N HN 0.247 nan 8.380 nan 0.000 0.435 30 Y N 1.709 121.911 120.300 -0.162 0.000 2.114 30 Y HA -0.087 4.461 4.550 -0.002 0.000 0.284 30 Y C 2.146 178.040 175.900 -0.009 0.000 1.143 30 Y CA 1.430 59.430 58.100 -0.168 0.000 1.135 30 Y CB -0.425 37.762 38.460 -0.455 0.000 0.980 30 Y HN -0.063 nan 8.280 nan 0.000 0.499 31 L N -0.120 121.124 121.223 0.035 0.000 2.131 31 L HA -0.195 4.144 4.340 -0.002 0.000 0.210 31 L C 2.733 179.674 176.870 0.119 0.000 1.092 31 L CA 0.982 55.863 54.840 0.067 0.000 0.759 31 L CB -0.894 41.178 42.059 0.022 0.000 0.903 31 L HN 0.370 nan 8.230 nan 0.000 0.435 32 A N 0.085 122.952 122.820 0.078 0.000 2.019 32 A HA -0.217 4.101 4.320 -0.002 0.000 0.219 32 A C 2.398 180.070 177.584 0.148 0.000 1.164 32 A CA 2.065 54.172 52.037 0.117 0.000 0.644 32 A CB -0.870 18.171 19.000 0.068 0.000 0.805 32 A HN 0.537 nan 8.150 nan 0.000 0.449 33 T N -3.570 111.008 114.554 0.041 0.000 3.035 33 T HA 0.134 4.482 4.350 -0.002 0.000 0.268 33 T C 0.358 175.004 174.700 -0.089 0.000 1.109 33 T CA 0.235 62.287 62.100 -0.079 0.000 1.119 33 T CB -0.470 68.269 68.868 -0.216 0.000 0.900 33 T HN 0.135 nan 8.240 nan 0.000 0.503 34 F N 1.790 121.801 119.950 0.103 0.000 2.397 34 F HA 0.695 5.221 4.527 -0.002 0.000 0.331 34 F C 0.941 176.798 175.800 0.096 0.000 1.090 34 F CA -1.296 56.764 58.000 0.100 0.000 1.065 34 F CB 0.924 39.920 39.000 -0.007 0.000 1.184 34 F HN 0.143 nan 8.300 nan 0.000 0.499 35 A N 1.194 124.138 122.820 0.205 0.000 2.429 35 A HA 0.237 4.556 4.320 -0.002 0.000 0.242 35 A C 1.358 178.914 177.584 -0.047 0.000 1.088 35 A CA 0.268 52.229 52.037 -0.126 0.000 0.784 35 A CB -0.197 18.759 19.000 -0.073 0.000 1.038 35 A HN 0.969 nan 8.150 nan 0.000 0.501 36 S N 0.285 115.901 115.700 -0.140 0.000 2.387 36 S HA -0.202 4.266 4.470 -0.002 0.000 0.230 36 S C 0.740 175.318 174.600 -0.037 0.000 1.035 36 S CA 1.643 59.797 58.200 -0.077 0.000 1.014 36 S CB -0.435 62.710 63.200 -0.092 0.000 0.836 36 S HN 0.846 nan 8.310 nan 0.000 0.466 37 D N 1.106 121.491 120.400 -0.025 0.000 2.501 37 D HA 0.319 4.957 4.640 -0.002 0.000 0.226 37 D C 0.688 177.010 176.300 0.036 0.000 1.198 37 D CA -0.164 53.834 54.000 -0.003 0.000 0.830 37 D CB -0.526 40.269 40.800 -0.009 0.000 1.014 37 D HN 0.415 nan 8.370 nan 0.000 0.496 38 G N -0.118 108.736 108.800 0.090 0.000 2.594 38 G HA2 0.496 4.455 3.960 -0.002 0.000 0.243 38 G HA3 0.496 4.455 3.960 -0.002 0.000 0.243 38 G C -0.499 174.481 174.900 0.133 0.000 1.229 38 G CA -0.101 45.132 45.100 0.222 0.000 0.843 38 G HN 0.431 nan 8.290 nan 0.000 0.578 39 A N 0.013 122.965 122.820 0.221 0.000 2.498 39 A HA 0.688 5.006 4.320 -0.002 0.000 0.298 39 A C -1.420 176.319 177.584 0.259 0.000 1.075 39 A CA -0.596 51.510 52.037 0.115 0.000 0.714 39 A CB 2.087 21.139 19.000 0.086 0.000 1.299 39 A HN 1.177 nan 8.150 nan 0.000 0.407 40 L N 0.857 122.188 121.223 0.180 0.000 2.349 40 L HA 0.656 4.995 4.340 -0.002 0.000 0.278 40 L C -0.391 176.603 176.870 0.207 0.000 0.996 40 L CA 0.026 55.055 54.840 0.315 0.000 0.825 40 L CB 1.698 44.033 42.059 0.461 0.000 1.243 40 L HN 0.825 nan 8.230 nan 0.000 0.412 41 Q N 3.024 122.887 119.800 0.106 0.000 2.353 41 Q HA 0.809 5.148 4.340 -0.002 0.000 0.268 41 Q C -0.947 174.849 176.000 -0.341 0.000 1.045 41 Q CA -0.509 55.233 55.803 -0.101 0.000 0.811 41 Q CB 2.098 30.786 28.738 -0.083 0.000 1.305 41 Q HN 0.927 nan 8.270 nan 0.000 0.447 42 G N 0.814 109.039 108.800 -0.958 0.000 2.827 42 G HA2 0.289 4.248 3.960 -0.002 0.000 0.296 42 G HA3 0.289 4.248 3.960 -0.002 0.000 0.296 42 G C -0.219 173.954 174.900 -1.211 0.000 1.362 42 G CA -0.517 43.700 45.100 -1.472 0.000 0.809 42 G HN 0.739 nan 8.290 nan 0.000 0.522 43 F N -1.001 118.500 119.950 -0.747 0.000 2.202 43 F HA -0.037 4.489 4.527 -0.002 0.000 0.301 43 F C 2.050 177.734 175.800 -0.193 0.000 1.082 43 F CA 1.520 59.337 58.000 -0.304 0.000 1.313 43 F CB -0.642 38.303 39.000 -0.092 0.000 1.024 43 F HN 0.529 nan 8.300 nan 0.000 0.495 44 W N 1.447 122.369 121.300 -0.630 0.000 2.525 44 W HA 0.537 5.196 4.660 -0.002 0.000 0.259 44 W C 0.812 177.284 176.519 -0.079 0.000 1.253 44 W CA 0.241 57.397 57.345 -0.315 0.000 1.262 44 W CB -0.972 28.250 29.460 -0.396 0.000 1.122 44 W HN 0.449 nan 8.180 nan 0.000 0.607 45 G N 0.315 108.903 108.800 -0.353 0.000 2.302 45 G HA2 0.148 4.107 3.960 -0.002 0.000 0.276 45 G HA3 0.148 4.107 3.960 -0.002 0.000 0.276 45 G C -1.634 173.180 174.900 -0.143 0.000 1.316 45 G CA -0.729 44.307 45.100 -0.107 0.000 0.988 45 G HN 0.215 nan 8.290 nan 0.000 0.479 46 I N 0.916 121.491 120.570 0.008 0.000 2.509 46 I HA 0.666 4.835 4.170 -0.002 0.000 0.293 46 I C 0.334 176.505 176.117 0.090 0.000 1.020 46 I CA -0.916 60.406 61.300 0.036 0.000 1.088 46 I CB 2.084 40.091 38.000 0.012 0.000 1.267 46 I HN 0.980 nan 8.210 nan 0.000 0.430 47 A N 5.984 128.867 122.820 0.105 0.000 2.330 47 A HA 0.773 5.092 4.320 -0.002 0.000 0.313 47 A C -0.797 176.787 177.584 0.000 0.000 1.124 47 A CA -0.581 51.494 52.037 0.063 0.000 0.774 47 A CB 1.285 20.335 19.000 0.083 0.000 1.198 47 A HN 0.719 nan 8.150 nan 0.000 0.465 48 K N 1.901 122.291 120.400 -0.017 0.000 2.482 48 K HA 0.605 4.924 4.320 -0.002 0.000 0.251 48 K C -0.034 176.540 176.600 -0.043 0.000 0.936 48 K CA 0.480 56.747 56.287 -0.032 0.000 0.791 48 K CB 1.791 34.291 32.500 -0.001 0.000 1.213 48 K HN 2.225 nan 8.250 nan 0.000 0.428 49 G N 2.792 111.554 108.800 -0.063 0.000 2.730 49 G HA2 -0.179 3.779 3.960 -0.002 0.000 0.686 49 G HA3 -0.179 3.779 3.960 -0.002 0.000 0.686 49 G C 0.083 174.937 174.900 -0.077 0.000 1.343 49 G CA -0.521 44.547 45.100 -0.054 0.000 0.826 49 G HN 0.550 nan 8.290 nan 0.000 0.582 50 K N 0.191 120.558 120.400 -0.055 0.000 2.097 50 K HA -0.050 4.268 4.320 -0.002 0.000 0.205 50 K C 2.523 179.102 176.600 -0.037 0.000 1.050 50 K CA 1.636 57.892 56.287 -0.052 0.000 0.938 50 K CB -0.474 32.008 32.500 -0.029 0.000 0.718 50 K HN 0.614 nan 8.250 nan 0.000 0.442 51 E N 1.416 121.603 120.200 -0.022 0.000 2.051 51 E HA -0.169 4.180 4.350 -0.002 0.000 0.192 51 E C 1.789 178.390 176.600 0.000 0.000 0.991 51 E CA 1.328 57.725 56.400 -0.005 0.000 0.799 51 E CB -0.051 29.648 29.700 -0.002 0.000 0.748 51 E HN 0.501 nan 8.360 nan 0.000 0.449 52 E N -0.154 120.041 120.200 -0.009 0.000 2.106 52 E HA -0.087 4.262 4.350 -0.002 0.000 0.192 52 E C 2.427 179.024 176.600 -0.006 0.000 0.984 52 E CA 1.217 57.617 56.400 0.000 0.000 0.806 52 E CB -0.208 29.493 29.700 0.001 0.000 0.750 52 E HN 0.377 nan 8.360 nan 0.000 0.458 53 L N 0.637 121.828 121.223 -0.052 0.000 2.056 53 L HA -0.171 4.168 4.340 -0.002 0.000 0.207 53 L C 2.762 179.645 176.870 0.022 0.000 1.078 53 L CA 1.095 55.898 54.840 -0.061 0.000 0.749 53 L CB -0.360 41.544 42.059 -0.258 0.000 0.901 53 L HN 0.066 nan 8.230 nan 0.000 0.433 54 R N -0.282 120.215 120.500 -0.004 0.000 2.080 54 R HA -0.201 4.138 4.340 -0.002 0.000 0.236 54 R C 2.417 178.765 176.300 0.079 0.000 1.137 54 R CA 1.532 57.627 56.100 -0.008 0.000 0.943 54 R CB -0.080 30.238 30.300 0.030 0.000 0.846 54 R HN 0.332 nan 8.270 nan 0.000 0.431 55 Q N -0.448 119.408 119.800 0.094 0.000 2.084 55 Q HA -0.100 4.238 4.340 -0.002 0.000 0.202 55 Q C 2.131 178.166 176.000 0.058 0.000 0.978 55 Q CA 1.778 57.651 55.803 0.117 0.000 0.844 55 Q CB -0.675 28.103 28.738 0.066 0.000 0.898 55 Q HN 0.588 nan 8.270 nan 0.000 0.426 56 G N 0.272 109.082 108.800 0.017 0.000 2.440 56 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.218 56 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.218 56 G C 1.346 176.146 174.900 -0.167 0.000 1.154 56 G CA 0.714 45.791 45.100 -0.038 0.000 0.767 56 G HN 0.350 nan 8.290 nan 0.000 0.552 57 F N 0.660 120.363 119.950 -0.411 0.000 2.069 57 F HA -0.138 4.388 4.527 -0.002 0.000 0.298 57 F C 2.511 177.901 175.800 -0.684 0.000 1.113 57 F CA 1.576 59.117 58.000 -0.765 0.000 1.214 57 F CB -0.261 38.114 39.000 -1.042 0.000 0.978 57 F HN 0.191 nan 8.300 nan 0.000 0.474 58 Y N 0.525 120.726 120.300 -0.165 0.000 2.242 58 Y HA 0.104 4.653 4.550 -0.002 0.000 0.291 58 Y C 2.017 177.736 175.900 -0.302 0.000 1.137 58 Y CA 0.223 58.182 58.100 -0.234 0.000 1.181 58 Y CB -1.544 36.867 38.460 -0.082 0.000 0.989 58 Y HN 0.130 nan 8.280 nan 0.000 0.527 62 D N 0.441 120.656 120.400 -0.309 0.000 2.178 62 D HA -0.109 4.530 4.640 -0.002 0.000 0.202 62 D C 1.929 178.121 176.300 -0.179 0.000 0.974 62 D CA 2.172 56.056 54.000 -0.192 0.000 0.841 62 D CB 0.038 40.756 40.800 -0.137 0.000 0.953 62 D HN 0.522 nan 8.370 nan 0.000 0.478 63 T N -2.022 112.361 114.554 -0.285 0.000 2.983 63 T HA 0.026 4.374 4.350 -0.002 0.000 0.250 63 T C 1.493 176.191 174.700 -0.002 0.000 1.037 63 T CA 0.531 62.550 62.100 -0.134 0.000 1.142 63 T CB -0.145 68.671 68.868 -0.087 0.000 0.876 63 T HN 0.286 nan 8.240 nan 0.000 0.455 64 F N -0.889 119.014 119.950 -0.079 0.000 2.959 64 F HA 0.768 5.294 4.527 -0.002 0.000 0.393 64 F C 1.628 177.413 175.800 -0.026 0.000 0.957 64 F CA -0.506 57.474 58.000 -0.033 0.000 1.049 64 F CB -0.124 38.886 39.000 0.015 0.000 1.189 64 F HN 0.173 nan 8.300 nan 0.000 0.563 65 A N 1.016 123.688 122.820 -0.247 0.000 2.238 65 A HA 0.280 4.599 4.320 -0.002 0.000 0.210 65 A C 1.227 178.810 177.584 -0.002 0.000 1.179 65 A CA -0.129 51.906 52.037 -0.003 0.000 0.827 65 A CB -0.333 18.503 19.000 -0.273 0.000 0.856 65 A HN 0.310 nan 8.150 nan 0.000 0.488 66 R N -0.272 120.167 120.500 -0.101 0.000 2.490 66 R HA 0.389 4.728 4.340 -0.002 0.000 0.280 66 R C 0.938 177.229 176.300 -0.015 0.000 1.077 66 R CA 0.921 56.972 56.100 -0.081 0.000 1.065 66 R CB 0.098 30.333 30.300 -0.108 0.000 1.003 66 R HN 0.703 nan 8.270 nan 0.000 0.470 67 G N 2.645 111.441 108.800 -0.007 0.000 2.182 67 G HA2 -0.208 3.750 3.960 -0.002 0.000 0.248 67 G HA3 -0.208 3.750 3.960 -0.002 0.000 0.248 67 G C -0.594 174.314 174.900 0.013 0.000 1.042 67 G CA 0.194 45.296 45.100 0.004 0.000 0.775 67 G HN 0.496 nan 8.290 nan 0.000 0.501 68 K N -1.009 119.411 120.400 0.033 0.000 2.349 68 K HA 0.742 5.061 4.320 -0.002 0.000 0.243 68 K C -0.083 176.542 176.600 0.042 0.000 1.058 68 K CA -1.097 55.191 56.287 0.002 0.000 0.871 68 K CB 0.987 33.431 32.500 -0.093 0.000 1.337 68 K HN 0.074 nan 8.250 nan 0.000 0.469 69 R N 1.401 121.897 120.500 -0.008 0.000 2.409 69 R HA 0.308 4.647 4.340 -0.002 0.000 0.313 69 R C -0.857 175.438 176.300 -0.009 0.000 0.953 69 R CA -0.692 55.437 56.100 0.047 0.000 0.849 69 R CB 0.492 30.813 30.300 0.036 0.000 1.171 69 R HN 0.573 nan 8.270 nan 0.000 0.458 70 H N 0.994 120.113 119.070 0.081 0.000 2.652 70 H HA 0.308 4.862 4.556 -0.002 0.000 0.298 70 H C -0.227 175.162 175.328 0.101 0.000 1.076 70 H CA 0.127 56.240 56.048 0.108 0.000 1.360 70 H CB 0.758 30.615 29.762 0.157 0.000 1.421 70 H HN 0.472 nan 8.280 nan 0.000 0.464 71 C N 2.753 122.152 119.300 0.165 0.000 2.417 71 C HA 0.527 4.985 4.460 -0.002 0.000 0.324 71 C C 0.183 175.243 174.990 0.116 0.000 1.240 71 C CA -0.856 58.235 59.018 0.121 0.000 1.632 71 C CB 0.940 28.729 27.740 0.081 0.000 2.241 71 C HN 0.769 nan 8.230 nan 0.000 0.499 72 S N 1.977 117.731 115.700 0.091 0.000 2.508 72 S HA 0.818 5.287 4.470 -0.002 0.000 0.284 72 S C -0.039 174.591 174.600 0.051 0.000 1.192 72 S CA -0.416 57.822 58.200 0.064 0.000 1.070 72 S CB 1.224 64.439 63.200 0.025 0.000 1.004 72 S HN 1.003 nan 8.310 nan 0.000 0.493 73 S N 1.934 117.668 115.700 0.056 0.000 2.596 73 S HA 0.628 5.097 4.470 -0.002 0.000 0.270 73 S C -0.818 173.756 174.600 -0.044 0.000 1.155 73 S CA -1.037 57.180 58.200 0.028 0.000 0.827 73 S CB 0.824 64.069 63.200 0.076 0.000 1.130 73 S HN 0.548 nan 8.310 nan 0.000 0.467 74 N N -0.377 118.268 118.700 -0.093 0.000 2.754 74 N HA -0.114 4.624 4.740 -0.002 0.000 0.248 74 N C -0.015 175.392 175.510 -0.171 0.000 1.093 74 N CA 0.907 53.848 53.050 -0.182 0.000 0.699 74 N CB -1.815 36.429 38.487 -0.406 0.000 1.016 74 N HN 1.263 nan 8.380 nan 0.000 0.552 75 A N 0.249 122.997 122.820 -0.120 0.000 2.488 75 A HA 0.501 4.820 4.320 -0.002 0.000 0.249 75 A C 0.600 178.118 177.584 -0.111 0.000 1.083 75 A CA 0.245 52.209 52.037 -0.121 0.000 0.768 75 A CB 0.279 19.212 19.000 -0.112 0.000 1.017 75 A HN 0.358 nan 8.150 nan 0.000 0.496 76 I N 3.153 123.658 120.570 -0.107 0.000 2.447 76 I HA 0.386 4.555 4.170 -0.002 0.000 0.287 76 I C -0.772 175.290 176.117 -0.092 0.000 1.023 76 I CA -0.155 61.094 61.300 -0.084 0.000 1.083 76 I CB 1.728 39.693 38.000 -0.059 0.000 1.245 76 I HN 0.489 nan 8.210 nan 0.000 0.434 77 I N 6.670 127.182 120.570 -0.097 0.000 2.465 77 I HA 0.370 4.539 4.170 -0.002 0.000 0.291 77 I C -0.756 175.309 176.117 -0.087 0.000 1.014 77 I CA -0.609 60.621 61.300 -0.117 0.000 1.093 77 I CB 1.888 39.785 38.000 -0.172 0.000 1.267 77 I HN 0.511 nan 8.210 nan 0.000 0.431 78 Q N 5.357 125.113 119.800 -0.073 0.000 2.389 78 Q HA 0.906 5.245 4.340 -0.002 0.000 0.277 78 Q C -0.605 175.378 176.000 -0.028 0.000 1.082 78 Q CA -0.858 54.921 55.803 -0.040 0.000 0.810 78 Q CB 3.199 31.926 28.738 -0.018 0.000 1.374 78 Q HN 0.858 nan 8.270 nan 0.000 0.422 79 G N 1.703 110.504 108.800 0.002 0.000 2.398 79 G HA2 0.220 4.179 3.960 -0.002 0.000 0.251 79 G HA3 0.220 4.179 3.960 -0.002 0.000 0.251 79 G C -1.442 173.506 174.900 0.081 0.000 1.277 79 G CA 0.029 45.153 45.100 0.040 0.000 0.927 79 G HN 0.987 nan 8.290 nan 0.000 0.477 80 N N -1.927 116.858 118.700 0.141 0.000 3.379 80 N HA 0.450 5.188 4.740 -0.002 0.000 0.350 80 N C 1.093 176.792 175.510 0.315 0.000 1.553 80 N CA -0.101 53.071 53.050 0.203 0.000 0.712 80 N CB -0.201 38.405 38.487 0.199 0.000 1.880 80 N HN 1.033 nan 8.380 nan 0.000 0.648 81 Y N -0.927 119.476 120.300 0.171 0.000 2.497 81 Y HA 0.159 4.708 4.550 -0.002 0.000 0.292 81 Y C 0.206 176.175 175.900 0.115 0.000 1.137 81 Y CA 1.537 59.755 58.100 0.197 0.000 1.285 81 Y CB -0.424 38.084 38.460 0.080 0.000 0.991 81 Y HN 0.573 nan 8.280 nan 0.000 0.556 82 D N -1.637 118.412 120.400 -0.584 0.000 2.516 82 D HA 0.148 4.787 4.640 -0.002 0.000 0.241 82 D C -0.477 175.664 176.300 -0.265 0.000 1.246 82 D CA -0.177 53.357 54.000 -0.776 0.000 0.808 82 D CB -0.209 39.905 40.800 -1.144 0.000 1.147 82 D HN 0.506 nan 8.370 nan 0.000 0.527 83 E N 0.014 120.272 120.200 0.096 0.000 2.290 83 E HA 0.725 5.074 4.350 -0.002 0.000 0.274 83 E C -1.388 175.343 176.600 0.220 0.000 0.889 83 E CA -0.992 55.518 56.400 0.182 0.000 0.760 83 E CB 2.533 32.266 29.700 0.054 0.000 1.206 83 E HN 0.218 nan 8.360 nan 0.000 0.419 84 A N 1.483 124.412 122.820 0.181 0.000 2.602 84 A HA 0.847 5.166 4.320 -0.002 0.000 0.290 84 A C -0.618 176.957 177.584 -0.016 0.000 1.114 84 A CA -0.614 51.437 52.037 0.023 0.000 0.683 84 A CB 1.786 20.698 19.000 -0.147 0.000 1.281 84 A HN 0.556 nan 8.150 nan 0.000 0.416 88 S N -0.047 115.458 115.700 -0.326 0.000 2.636 88 S HA 0.709 5.178 4.470 -0.002 0.000 0.268 88 S C -1.561 173.033 174.600 -0.010 0.000 1.159 88 S CA -0.949 57.141 58.200 -0.182 0.000 0.815 88 S CB 0.818 63.931 63.200 -0.146 0.000 1.130 88 S HN 0.309 nan 8.310 nan 0.000 0.471 89 Y N 0.038 120.304 120.300 -0.056 0.000 2.457 89 Y HA 0.825 5.373 4.550 -0.003 0.000 0.333 89 Y C -0.340 175.559 175.900 -0.001 0.000 1.119 89 Y CA -1.773 56.329 58.100 0.003 0.000 1.143 89 Y CB 1.623 40.115 38.460 0.054 0.000 1.230 89 Y HN 0.755 nan 8.280 nan 0.000 0.469 90 L N 2.786 124.109 121.223 0.167 0.000 2.349 90 L HA 0.691 5.030 4.340 -0.002 0.000 0.278 90 L C -0.446 176.478 176.870 0.091 0.000 0.996 90 L CA -0.335 54.582 54.840 0.129 0.000 0.825 90 L CB 1.509 43.652 42.059 0.140 0.000 1.243 90 L HN 0.712 nan 8.230 nan 0.000 0.412 91 T N 2.132 116.737 114.554 0.084 0.000 2.841 91 T HA 0.839 5.188 4.350 -0.002 0.000 0.283 91 T C -0.719 173.983 174.700 0.004 0.000 1.000 91 T CA -0.751 61.370 62.100 0.035 0.000 0.977 91 T CB 1.632 70.519 68.868 0.033 0.000 0.979 91 T HN 0.353 nan 8.240 nan 0.000 0.446 92 V N 2.854 122.737 119.914 -0.050 0.000 2.540 92 V HA 0.809 4.927 4.120 -0.002 0.000 0.302 92 V C 0.073 176.105 176.094 -0.103 0.000 1.035 92 V CA -0.867 61.338 62.300 -0.160 0.000 0.873 92 V CB 1.391 33.055 31.823 -0.264 0.000 0.992 92 V HN 1.109 nan 8.190 nan 0.000 0.428 93 V N 1.113 120.966 119.914 -0.102 0.000 3.040 93 V HA 0.744 4.862 4.120 -0.002 0.000 0.312 93 V C -0.643 175.420 176.094 -0.052 0.000 1.115 93 V CA -0.952 61.316 62.300 -0.054 0.000 0.998 93 V CB 2.410 34.218 31.823 -0.025 0.000 1.042 93 V HN 0.709 nan 8.190 nan 0.000 0.433 94 N N 1.825 120.508 118.700 -0.028 0.000 2.529 94 N HA 0.441 5.180 4.740 -0.002 0.000 0.278 94 N C 0.766 176.271 175.510 -0.007 0.000 1.146 94 N CA -0.378 52.662 53.050 -0.017 0.000 0.980 94 N CB 1.562 40.043 38.487 -0.009 0.000 1.124 94 N HN 0.661 nan 8.380 nan 0.000 0.458 95 R N 0.868 121.367 120.500 -0.001 0.000 2.127 95 R HA 0.046 4.384 4.340 -0.002 0.000 0.217 95 R C 0.577 176.880 176.300 0.004 0.000 1.074 95 R CA 0.683 56.786 56.100 0.005 0.000 0.991 95 R CB 0.303 30.610 30.300 0.010 0.000 0.895 95 R HN 0.536 nan 8.270 nan 0.000 0.450 96 E N 0.972 121.173 120.200 0.003 0.000 2.385 96 E HA -0.025 4.323 4.350 -0.002 0.000 0.194 96 E C -0.177 176.424 176.600 0.002 0.000 1.013 96 E CA 0.665 57.066 56.400 0.002 0.000 0.866 96 E CB 0.225 29.926 29.700 0.002 0.000 0.832 96 E HN 0.478 nan 8.360 nan 0.000 0.500 97 D N -1.938 118.463 120.400 0.001 0.000 2.664 97 D HA 0.162 4.801 4.640 -0.002 0.000 0.292 97 D C 0.091 176.391 176.300 -0.000 0.000 1.214 97 D CA -0.729 53.271 54.000 0.001 0.000 0.932 97 D CB 0.324 41.124 40.800 0.000 0.000 1.420 97 D HN -0.173 nan 8.370 nan 0.000 0.471 98 L N -0.147 121.076 121.223 -0.000 0.000 2.688 98 L HA 0.291 4.629 4.340 -0.002 0.000 0.234 98 L C 0.026 176.894 176.870 -0.002 0.000 1.192 98 L CA -0.255 54.584 54.840 -0.001 0.000 0.984 98 L CB -0.846 41.213 42.059 0.001 0.000 1.232 98 L HN 0.210 nan 8.230 nan 0.000 0.465 99 N N 0.650 119.347 118.700 -0.004 0.000 2.476 99 N HA 0.348 5.087 4.740 -0.002 0.000 0.275 99 N C 0.085 175.589 175.510 -0.010 0.000 1.190 99 N CA -0.432 52.615 53.050 -0.006 0.000 0.977 99 N CB 0.969 39.453 38.487 -0.004 0.000 1.200 99 N HN 0.067 nan 8.380 nan 0.000 0.515 100 R N -0.047 120.446 120.500 -0.012 0.000 2.543 100 R HA 0.510 4.849 4.340 -0.002 0.000 0.268 100 R C 0.398 176.687 176.300 -0.019 0.000 1.067 100 R CA -0.365 55.724 56.100 -0.017 0.000 1.142 100 R CB 0.708 30.998 30.300 -0.016 0.000 1.110 100 R HN 0.678 nan 8.270 nan 0.000 0.549 101 A N 0.338 123.141 122.820 -0.029 0.000 2.138 101 A HA 0.425 4.744 4.320 -0.002 0.000 0.203 101 A C 0.549 178.122 177.584 -0.019 0.000 1.286 101 A CA 0.686 52.710 52.037 -0.023 0.000 0.929 101 A CB 0.835 19.813 19.000 -0.036 0.000 0.975 101 A HN 0.811 nan 8.150 nan 0.000 0.480 102 G N -1.343 107.442 108.800 -0.026 0.000 2.343 102 G HA2 0.532 4.490 3.960 -0.002 0.000 0.289 102 G HA3 0.532 4.490 3.960 -0.002 0.000 0.289 102 G C -0.762 174.130 174.900 -0.014 0.000 1.295 102 G CA 0.286 45.376 45.100 -0.017 0.000 0.869 102 G HN 1.468 nan 8.290 nan 0.000 0.522 103 S N -1.554 114.144 115.700 -0.005 0.000 2.615 103 S HA 1.047 5.515 4.470 -0.002 0.000 0.269 103 S C -0.502 174.108 174.600 0.016 0.000 1.161 103 S CA 0.367 58.560 58.200 -0.010 0.000 0.817 103 S CB 1.526 64.685 63.200 -0.068 0.000 1.131 103 S HN 2.708 nan 8.310 nan 0.000 0.467 104 A N 0.538 123.369 122.820 0.017 0.000 2.608 104 A HA 0.744 5.063 4.320 -0.002 0.000 0.292 104 A C -1.790 175.853 177.584 0.098 0.000 1.066 104 A CA -0.728 51.354 52.037 0.074 0.000 0.676 104 A CB 0.924 20.006 19.000 0.137 0.000 1.277 104 A HN 1.519 nan 8.150 nan 0.000 0.413 105 F N 1.652 121.612 119.950 0.017 0.000 2.421 105 F HA 0.687 5.214 4.527 -0.001 0.000 0.337 105 F C -0.684 175.170 175.800 0.089 0.000 1.105 105 F CA -0.479 57.580 58.000 0.099 0.000 1.049 105 F CB 1.577 40.633 39.000 0.093 0.000 1.139 105 F HN 0.379 nan 8.300 nan 0.000 0.479 106 V N 6.269 125.771 119.914 -0.686 0.000 2.540 106 V HA 0.398 4.517 4.120 -0.002 0.000 0.302 106 V C -0.717 174.967 176.094 -0.685 0.000 1.035 106 V CA -1.074 60.933 62.300 -0.489 0.000 0.873 106 V CB 1.686 33.351 31.823 -0.263 0.000 0.992 106 V HN 0.734 nan 8.190 nan 0.000 0.428 107 K N 3.107 123.282 120.400 -0.375 0.000 2.323 107 K HA 0.502 4.821 4.320 -0.002 0.000 0.259 107 K C -1.515 174.999 176.600 -0.142 0.000 0.947 107 K CA -0.566 55.581 56.287 -0.234 0.000 0.819 107 K CB 1.383 33.855 32.500 -0.047 0.000 1.109 107 K HN 0.711 nan 8.250 nan 0.000 0.429 108 D N 3.691 124.007 120.400 -0.140 0.000 2.375 108 D HA 0.198 4.837 4.640 -0.002 0.000 0.247 108 D C -0.731 175.529 176.300 -0.066 0.000 1.061 108 D CA -0.398 53.534 54.000 -0.112 0.000 0.834 108 D CB 2.091 42.794 40.800 -0.163 0.000 1.247 108 D HN 0.449 nan 8.370 nan 0.000 0.489 109 Q N 0.858 120.643 119.800 -0.025 0.000 2.307 109 Q HA 0.535 4.874 4.340 -0.002 0.000 0.262 109 Q C -0.260 175.759 176.000 0.031 0.000 0.961 109 Q CA -0.911 54.897 55.803 0.009 0.000 0.882 109 Q CB 2.507 31.263 28.738 0.030 0.000 1.264 109 Q HN 0.362 nan 8.270 nan 0.000 0.446 110 V N -0.096 119.857 119.914 0.064 0.000 3.001 110 V HA 0.796 4.915 4.120 -0.002 0.000 0.314 110 V C -0.837 175.447 176.094 0.317 0.000 1.099 110 V CA -1.054 61.340 62.300 0.157 0.000 0.989 110 V CB 2.271 34.150 31.823 0.093 0.000 1.040 110 V HN 0.820 nan 8.190 nan 0.000 0.434 111 R N 1.591 122.316 120.500 0.375 0.000 2.651 111 R HA 0.498 4.837 4.340 -0.002 0.000 0.278 111 R C -1.205 175.077 176.300 -0.031 0.000 1.010 111 R CA -0.769 55.445 56.100 0.189 0.000 0.896 111 R CB 2.270 32.616 30.300 0.076 0.000 1.211 111 R HN 0.970 nan 8.270 nan 0.000 0.456 112 K N 5.297 125.332 120.400 -0.609 0.000 2.262 112 K HA 0.338 4.657 4.320 -0.002 0.000 0.282 112 K C -0.976 175.417 176.600 -0.345 0.000 1.066 112 K CA -0.261 55.518 56.287 -0.846 0.000 0.901 112 K CB 0.530 32.195 32.500 -1.392 0.000 1.089 112 K HN 0.465 nan 8.250 nan 0.000 0.476 113 I N 4.290 124.806 120.570 -0.090 0.000 2.447 113 I HA 0.161 4.330 4.170 -0.002 0.000 0.287 113 I C -0.333 175.807 176.117 0.038 0.000 1.023 113 I CA -1.056 60.235 61.300 -0.015 0.000 1.083 113 I CB 1.709 39.696 38.000 -0.021 0.000 1.245 113 I HN 0.756 nan 8.210 nan 0.000 0.434 114 N N 4.832 123.520 118.700 -0.020 0.000 2.716 114 N HA -0.213 4.525 4.740 -0.002 0.000 0.250 114 N C 0.939 176.443 175.510 -0.010 0.000 1.033 114 N CA 1.349 54.397 53.050 -0.004 0.000 0.727 114 N CB -1.039 37.459 38.487 0.019 0.000 0.950 114 N HN 1.215 nan 8.380 nan 0.000 0.541 115 G N -1.282 107.476 108.800 -0.069 0.000 2.159 115 G HA2 -0.361 3.597 3.960 -0.002 0.000 0.256 115 G HA3 -0.361 3.597 3.960 -0.002 0.000 0.256 115 G C -0.035 174.775 174.900 -0.151 0.000 0.977 115 G CA 0.943 45.982 45.100 -0.101 0.000 0.652 115 G HN 0.747 nan 8.290 nan 0.000 0.531 116 K N -0.688 119.613 120.400 -0.165 0.000 2.375 116 K HA 0.578 4.897 4.320 -0.002 0.000 0.249 116 K C -0.696 175.669 176.600 -0.391 0.000 0.942 116 K CA -1.259 54.881 56.287 -0.246 0.000 0.806 116 K CB 1.177 33.542 32.500 -0.224 0.000 1.227 116 K HN 0.085 nan 8.250 nan 0.000 0.430 117 W N 2.623 123.731 121.300 -0.320 0.000 2.316 117 W HA 0.336 4.995 4.660 -0.002 0.000 0.321 117 W C -0.619 175.575 176.519 -0.541 0.000 1.203 117 W CA 0.066 57.248 57.345 -0.272 0.000 1.214 117 W CB 0.599 29.951 29.460 -0.179 0.000 1.169 117 W HN 0.393 nan 8.180 nan 0.000 0.561 118 Y N 1.554 121.968 120.300 0.190 0.000 2.553 118 Y HA 0.410 4.958 4.550 -0.002 0.000 0.347 118 Y C -0.111 175.803 175.900 0.023 0.000 1.019 118 Y CA -1.408 56.727 58.100 0.059 0.000 1.032 118 Y CB 1.123 39.601 38.460 0.030 0.000 1.284 118 Y HN 0.008 nan 8.280 nan 0.000 0.466 119 L N 3.858 125.111 121.223 0.049 0.000 2.477 119 L HA 0.047 4.385 4.340 -0.002 0.000 0.272 119 L C 0.541 177.471 176.870 0.101 0.000 1.157 119 L CA 0.085 54.882 54.840 -0.072 0.000 0.889 119 L CB 0.295 42.044 42.059 -0.516 0.000 1.158 119 L HN 0.721 nan 8.230 nan 0.000 0.473 120 I N 3.659 124.296 120.570 0.112 0.000 2.628 120 I HA 0.087 4.256 4.170 -0.002 0.000 0.255 120 I C 0.265 176.474 176.117 0.153 0.000 1.119 120 I CA 0.911 62.291 61.300 0.133 0.000 1.448 120 I CB 0.002 38.058 38.000 0.093 0.000 1.133 120 I HN 0.386 nan 8.210 nan 0.000 0.438 121 L N 0.890 122.182 121.223 0.114 0.000 2.528 121 L HA 0.412 4.750 4.340 -0.002 0.000 0.267 121 L C -0.410 176.504 176.870 0.074 0.000 0.961 121 L CA -0.397 54.514 54.840 0.118 0.000 0.866 121 L CB 1.470 43.573 42.059 0.074 0.000 1.248 121 L HN 0.103 nan 8.230 nan 0.000 0.404 122 R N 3.905 124.478 120.500 0.121 0.000 2.343 122 R HA 0.608 4.947 4.340 -0.002 0.000 0.320 122 R C -1.200 175.130 176.300 0.050 0.000 0.956 122 R CA -0.396 55.722 56.100 0.029 0.000 0.836 122 R CB 1.136 31.420 30.300 -0.027 0.000 1.151 122 R HN 0.755 nan 8.270 nan 0.000 0.450 123 Q N 5.004 124.799 119.800 -0.009 0.000 2.348 123 Q HA 0.384 4.723 4.340 -0.002 0.000 0.265 123 Q C -0.746 175.240 176.000 -0.022 0.000 0.998 123 Q CA -0.502 55.294 55.803 -0.012 0.000 0.831 123 Q CB 2.355 31.093 28.738 -0.001 0.000 1.251 123 Q HN 0.577 nan 8.270 nan 0.000 0.456 124 I N 2.372 122.939 120.570 -0.005 0.000 2.321 124 I HA 0.217 4.386 4.170 -0.002 0.000 0.291 124 I C -0.075 176.072 176.117 0.051 0.000 0.998 124 I CA -0.387 60.945 61.300 0.052 0.000 1.227 124 I CB 1.261 39.385 38.000 0.208 0.000 1.368 124 I HN 0.474 nan 8.210 nan 0.000 0.466 125 E N 5.930 126.203 120.200 0.122 0.000 2.173 125 E HA 0.238 4.587 4.350 -0.002 0.000 0.249 125 E C -0.699 175.994 176.600 0.154 0.000 0.923 125 E CA -0.468 56.019 56.400 0.145 0.000 0.754 125 E CB 2.231 32.061 29.700 0.216 0.000 1.177 125 E HN 0.327 nan 8.360 nan 0.000 0.430 126 V N 3.332 123.349 119.914 0.172 0.000 2.637 126 V HA -0.018 4.101 4.120 -0.002 0.000 0.296 126 V C 0.073 176.196 176.094 0.048 0.000 1.046 126 V CA -0.098 62.293 62.300 0.151 0.000 1.066 126 V CB 0.851 32.830 31.823 0.260 0.000 0.968 126 V HN 0.566 nan 8.190 nan 0.000 0.483 127 D N 8.202 128.612 120.400 0.017 0.000 2.372 127 D HA 0.191 4.830 4.640 -0.002 0.000 0.243 127 D C -1.575 174.691 176.300 -0.057 0.000 1.121 127 D CA -1.319 52.665 54.000 -0.028 0.000 0.898 127 D CB 1.191 41.965 40.800 -0.044 0.000 1.202 127 D HN 0.406 nan 8.370 nan 0.000 0.428 128 P HA -0.127 nan 4.420 nan 0.000 0.226 128 P C 1.131 178.382 177.300 -0.081 0.000 1.146 128 P CA 0.878 63.926 63.100 -0.087 0.000 0.773 128 P CB 0.033 31.691 31.700 -0.071 0.000 0.772 129 S N -1.146 114.516 115.700 -0.063 0.000 2.474 129 S HA -0.095 4.374 4.470 -0.002 0.000 0.235 129 S C 0.903 175.471 174.600 -0.054 0.000 0.997 129 S CA -0.025 58.145 58.200 -0.052 0.000 0.949 129 S CB -1.333 61.843 63.200 -0.041 0.000 0.766 129 S HN 0.051 nan 8.310 nan 0.000 0.517 130 L N 3.485 124.666 121.223 -0.070 0.000 2.615 130 L HA 0.229 4.567 4.340 -0.002 0.000 0.271 130 L C -1.652 175.180 176.870 -0.065 0.000 1.183 130 L CA -1.378 53.421 54.840 -0.068 0.000 0.933 130 L CB 0.434 42.433 42.059 -0.100 0.000 1.199 130 L HN -0.046 nan 8.230 nan 0.000 0.487 131 P HA -0.252 nan 4.420 nan 0.000 0.216 131 P C 1.513 178.809 177.300 -0.006 0.000 1.154 131 P CA 1.165 64.259 63.100 -0.010 0.000 0.865 131 P CB 0.075 31.784 31.700 0.016 0.000 0.789 132 L N -1.462 119.769 121.223 0.014 0.000 2.261 132 L HA -0.126 4.213 4.340 -0.002 0.000 0.216 132 L C 1.997 178.843 176.870 -0.041 0.000 1.114 132 L CA 1.666 56.536 54.840 0.050 0.000 0.777 132 L CB -0.917 41.242 42.059 0.167 0.000 0.910 132 L HN -0.062 nan 8.230 nan 0.000 0.440 133 L N -1.692 119.438 121.223 -0.156 0.000 2.307 133 L HA 0.023 4.362 4.340 -0.002 0.000 0.211 133 L C 1.362 178.158 176.870 -0.123 0.000 1.099 133 L CA -0.151 54.552 54.840 -0.230 0.000 0.816 133 L CB -0.378 41.471 42.059 -0.349 0.000 0.952 133 L HN 0.231 nan 8.230 nan 0.000 0.455 134 Q N 0.000 119.752 119.800 -0.081 0.000 2.315 134 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 134 Q CA 0.000 55.772 55.803 -0.051 0.000 1.022 134 Q CB 0.000 28.715 28.738 -0.038 0.000 1.108 134 Q HN 0.000 nan 8.270 nan 0.000 0.481