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 1uli_1_B DATA FIRST_RESID 11 DATA SEQUENCE FRTKPAPVDP SLQHEIEQFY YWEAKLLNDR RFQEWFDLLA EDIHYFMPIR DATA SEQUENCE TTRIMRETAQ EYSGAREYAH FDDNAQMMRG RLRKITSDVS WSENPASRTR DATA SEQUENCE HVISNVMIVD GEKPGEYHVS SVFIVYRNRL ERQLDIFAGE RKDILRRTGS DATA SEQUENCE EAGFELAKRT ILIDQSTILS NNLSFFF 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 11 F HA 0.000 nan 4.527 nan 0.000 0.279 11 F C 0.000 175.791 175.800 -0.015 0.000 0.967 11 F CA 0.000 57.989 58.000 -0.019 0.000 1.383 11 F CB 0.000 38.995 39.000 -0.009 0.000 1.145 12 R N 0.991 121.528 120.500 0.061 0.000 2.092 12 R HA 0.002 4.342 4.340 -0.000 0.000 0.231 12 R C 0.855 177.178 176.300 0.039 0.000 1.119 12 R CA 1.833 57.960 56.100 0.044 0.000 0.970 12 R CB 0.160 30.465 30.300 0.008 0.000 0.864 12 R HN 0.316 nan 8.270 nan 0.000 0.440 13 T N -2.427 112.138 114.554 0.018 0.000 2.942 13 T HA 0.272 4.622 4.350 -0.000 0.000 0.289 13 T C -0.646 174.077 174.700 0.037 0.000 1.044 13 T CA -1.030 61.082 62.100 0.020 0.000 1.023 13 T CB 1.903 70.770 68.868 -0.001 0.000 1.123 13 T HN 0.006 nan 8.240 nan 0.000 0.512 14 K N 1.922 122.349 120.400 0.045 0.000 2.447 14 K HA 0.209 4.529 4.320 -0.000 0.000 0.281 14 K C -2.145 174.483 176.600 0.047 0.000 1.031 14 K CA -1.239 55.087 56.287 0.065 0.000 1.019 14 K CB -0.240 32.292 32.500 0.053 0.000 0.918 14 K HN 0.387 nan 8.250 nan 0.000 0.476 15 P HA -0.072 nan 4.420 nan 0.000 0.264 15 P C -1.048 176.274 177.300 0.037 0.000 1.183 15 P CA -0.001 63.121 63.100 0.037 0.000 0.763 15 P CB 0.716 32.483 31.700 0.112 0.000 0.807 16 A N 5.485 128.316 122.820 0.018 0.000 2.466 16 A HA 0.350 4.670 4.320 -0.000 0.000 0.238 16 A C -1.799 175.805 177.584 0.033 0.000 1.074 16 A CA -0.857 51.193 52.037 0.022 0.000 0.774 16 A CB -1.353 17.655 19.000 0.014 0.000 1.015 16 A HN 0.443 nan 8.150 nan 0.000 0.498 17 P HA 0.271 nan 4.420 nan 0.000 0.266 17 P C -0.344 176.972 177.300 0.027 0.000 1.193 17 P CA 0.081 63.197 63.100 0.027 0.000 0.770 17 P CB 0.375 32.086 31.700 0.018 0.000 0.836 18 V N -1.219 118.709 119.914 0.023 0.000 3.046 18 V HA 0.498 4.618 4.120 -0.000 0.000 0.316 18 V C -0.128 175.964 176.094 -0.004 0.000 1.104 18 V CA -1.057 61.255 62.300 0.021 0.000 1.006 18 V CB 2.066 33.906 31.823 0.028 0.000 1.058 18 V HN 0.422 nan 8.190 nan 0.000 0.440 19 D N 2.192 122.588 120.400 -0.007 0.000 2.458 19 D HA 0.192 4.832 4.640 -0.000 0.000 0.243 19 D C -1.657 174.599 176.300 -0.073 0.000 1.146 19 D CA -0.914 53.069 54.000 -0.030 0.000 0.877 19 D CB 2.062 42.853 40.800 -0.016 0.000 1.176 19 D HN 0.420 nan 8.370 nan 0.000 0.461 20 P HA -0.137 nan 4.420 nan 0.000 0.217 20 P C 1.376 178.498 177.300 -0.298 0.000 1.151 20 P CA 0.983 63.929 63.100 -0.255 0.000 0.849 20 P CB 0.254 31.805 31.700 -0.249 0.000 0.787 21 S N -1.057 114.558 115.700 -0.142 0.000 2.382 21 S HA -0.142 4.328 4.470 -0.000 0.000 0.228 21 S C 1.707 176.292 174.600 -0.024 0.000 1.027 21 S CA 0.920 59.087 58.200 -0.055 0.000 0.991 21 S CB -0.950 62.239 63.200 -0.018 0.000 0.823 21 S HN 0.054 nan 8.310 nan 0.000 0.469 22 L N 1.752 122.947 121.223 -0.048 0.000 2.044 22 L HA -0.011 4.329 4.340 -0.000 0.000 0.205 22 L C 2.317 179.141 176.870 -0.076 0.000 1.075 22 L CA 1.879 56.678 54.840 -0.067 0.000 0.747 22 L CB -1.042 40.966 42.059 -0.084 0.000 0.903 22 L HN 0.168 nan 8.230 nan 0.000 0.435 23 Q N -0.677 119.087 119.800 -0.059 0.000 2.077 23 Q HA -0.270 4.070 4.340 -0.000 0.000 0.206 23 Q C 2.212 178.266 176.000 0.091 0.000 0.989 23 Q CA 2.413 58.212 55.803 -0.006 0.000 0.853 23 Q CB -0.414 28.316 28.738 -0.014 0.000 0.907 23 Q HN 0.731 nan 8.270 nan 0.000 0.418 24 H N -1.008 118.046 119.070 -0.028 0.000 2.389 24 H HA -0.049 4.507 4.556 -0.000 0.000 0.299 24 H C 1.916 177.214 175.328 -0.050 0.000 1.081 24 H CA 0.838 56.870 56.048 -0.027 0.000 1.345 24 H CB 0.247 30.012 29.762 0.005 0.000 1.393 24 H HN 0.430 nan 8.280 nan 0.000 0.520 25 E N 1.038 121.295 120.200 0.096 0.000 2.051 25 E HA -0.160 4.190 4.350 -0.000 0.000 0.192 25 E C 2.189 178.793 176.600 0.007 0.000 0.991 25 E CA 1.314 57.758 56.400 0.074 0.000 0.799 25 E CB 0.050 29.814 29.700 0.107 0.000 0.748 25 E HN 0.523 nan 8.360 nan 0.000 0.449 26 I N -1.058 119.432 120.570 -0.133 0.000 2.716 26 I HA -0.064 4.106 4.170 -0.000 0.000 0.259 26 I C 1.777 177.775 176.117 -0.199 0.000 1.172 26 I CA 0.997 62.096 61.300 -0.336 0.000 1.478 26 I CB -0.015 37.629 38.000 -0.592 0.000 1.104 26 I HN -0.022 nan 8.210 nan 0.000 0.439 27 E N 0.631 120.742 120.200 -0.149 0.000 2.077 27 E HA -0.222 4.128 4.350 -0.000 0.000 0.193 27 E C 2.103 178.283 176.600 -0.699 0.000 0.989 27 E CA 1.230 57.417 56.400 -0.355 0.000 0.800 27 E CB -0.156 29.331 29.700 -0.355 0.000 0.746 27 E HN 0.556 nan 8.360 nan 0.000 0.452 28 Q N -0.108 119.468 119.800 -0.374 0.000 2.124 28 Q HA -0.169 4.171 4.340 -0.000 0.000 0.202 28 Q C 1.987 178.015 176.000 0.045 0.000 0.977 28 Q CA 1.040 56.752 55.803 -0.152 0.000 0.850 28 Q CB -0.408 28.326 28.738 -0.006 0.000 0.901 28 Q HN 0.328 nan 8.270 nan 0.000 0.429 29 F N 0.061 119.942 119.950 -0.116 0.000 2.095 29 F HA -0.272 4.255 4.527 -0.000 0.000 0.298 29 F C 1.875 177.677 175.800 0.003 0.000 1.104 29 F CA 1.476 59.435 58.000 -0.068 0.000 1.232 29 F CB -0.364 38.461 39.000 -0.290 0.000 0.987 29 F HN 0.055 nan 8.300 nan 0.000 0.475 30 Y N -1.695 118.672 120.300 0.111 0.000 2.263 30 Y HA -0.261 4.289 4.550 -0.000 0.000 0.292 30 Y C 2.212 178.234 175.900 0.203 0.000 1.130 30 Y CA 0.794 58.959 58.100 0.107 0.000 1.179 30 Y CB -0.424 38.133 38.460 0.162 0.000 0.998 30 Y HN 0.065 nan 8.280 nan 0.000 0.532 31 Y N -1.726 118.721 120.300 0.245 0.000 2.242 31 Y HA -0.297 4.253 4.550 -0.000 0.000 0.291 31 Y C 2.254 178.237 175.900 0.138 0.000 1.137 31 Y CA 0.176 58.376 58.100 0.167 0.000 1.181 31 Y CB -1.360 37.194 38.460 0.155 0.000 0.989 31 Y HN 0.366 nan 8.280 nan 0.000 0.527 32 W N 1.692 123.061 121.300 0.115 0.000 2.381 32 W HA -0.170 4.490 4.660 -0.000 0.000 0.301 32 W C 2.091 178.575 176.519 -0.058 0.000 1.205 32 W CA 1.901 59.246 57.345 0.000 0.000 1.285 32 W CB -0.117 29.314 29.460 -0.048 0.000 1.133 32 W HN 0.249 nan 8.180 nan 0.000 0.521 33 E N 0.707 120.830 120.200 -0.129 0.000 2.077 33 E HA -0.215 4.135 4.350 -0.000 0.000 0.193 33 E C 2.228 178.752 176.600 -0.128 0.000 0.989 33 E CA 1.676 57.984 56.400 -0.153 0.000 0.800 33 E CB -0.342 29.306 29.700 -0.086 0.000 0.746 33 E HN 0.161 nan 8.360 nan 0.000 0.452 34 A N 1.543 124.333 122.820 -0.049 0.000 1.933 34 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 34 A C 2.118 179.546 177.584 -0.260 0.000 1.175 34 A CA 1.745 53.715 52.037 -0.111 0.000 0.628 34 A CB -0.490 18.552 19.000 0.070 0.000 0.814 34 A HN 0.265 nan 8.150 nan 0.000 0.444 35 K N -0.124 120.109 120.400 -0.279 0.000 2.057 35 K HA -0.067 4.253 4.320 -0.000 0.000 0.207 35 K C 1.822 178.123 176.600 -0.498 0.000 1.049 35 K CA 1.379 57.442 56.287 -0.374 0.000 0.931 35 K CB -0.341 31.912 32.500 -0.413 0.000 0.714 35 K HN 0.462 nan 8.250 nan 0.000 0.440 36 L N 0.832 121.692 121.223 -0.605 0.000 2.046 36 L HA -0.196 4.143 4.340 -0.000 0.000 0.208 36 L C 2.455 179.021 176.870 -0.506 0.000 1.077 36 L CA 1.100 55.624 54.840 -0.526 0.000 0.747 36 L CB -0.427 41.397 42.059 -0.392 0.000 0.896 36 L HN 0.250 nan 8.230 nan 0.000 0.432 37 L N -0.375 120.540 121.223 -0.512 0.000 2.027 37 L HA -0.182 4.158 4.340 -0.000 0.000 0.206 37 L C 2.309 178.851 176.870 -0.546 0.000 1.074 37 L CA 1.080 55.557 54.840 -0.605 0.000 0.745 37 L CB -0.579 41.016 42.059 -0.774 0.000 0.898 37 L HN 0.344 nan 8.230 nan 0.000 0.433 38 N N -0.200 118.217 118.700 -0.472 0.000 2.309 38 N HA -0.135 4.604 4.740 -0.000 0.000 0.182 38 N C 0.775 176.111 175.510 -0.289 0.000 1.018 38 N CA 1.054 53.904 53.050 -0.333 0.000 0.876 38 N CB -0.209 38.127 38.487 -0.251 0.000 0.972 38 N HN 0.291 nan 8.380 nan 0.000 0.434 39 D N 0.066 120.259 120.400 -0.344 0.000 2.368 39 D HA 0.156 4.796 4.640 -0.000 0.000 0.218 39 D C 0.004 176.083 176.300 -0.369 0.000 1.112 39 D CA -0.084 53.740 54.000 -0.292 0.000 0.834 39 D CB 0.253 40.897 40.800 -0.259 0.000 0.953 39 D HN 0.099 nan 8.370 nan 0.000 0.505 40 R N 0.094 120.235 120.500 -0.598 0.000 3.651 40 R HA -0.196 4.143 4.340 -0.000 0.000 0.292 40 R C -0.247 175.563 176.300 -0.818 0.000 1.161 40 R CA 0.343 55.864 56.100 -0.964 0.000 0.787 40 R CB -2.205 27.869 30.300 -0.376 0.000 1.249 40 R HN 0.202 nan 8.270 nan 0.000 0.476 41 R N 0.869 120.985 120.500 -0.640 0.000 4.138 41 R HA 0.104 4.444 4.340 -0.000 0.000 0.206 41 R C 0.520 176.716 176.300 -0.174 0.000 1.667 41 R CA -0.100 55.814 56.100 -0.311 0.000 1.481 41 R CB -0.101 30.052 30.300 -0.245 0.000 1.388 41 R HN 0.089 nan 8.270 nan 0.000 0.776 42 F N 0.374 120.401 119.950 0.127 0.000 2.293 42 F HA -0.126 4.401 4.527 -0.000 0.000 0.297 42 F C 2.605 178.652 175.800 0.411 0.000 1.089 42 F CA 0.787 58.962 58.000 0.292 0.000 1.377 42 F CB -0.112 39.093 39.000 0.342 0.000 1.051 42 F HN 0.256 nan 8.300 nan 0.000 0.511 43 Q N 1.104 121.139 119.800 0.392 0.000 2.030 43 Q HA -0.216 4.123 4.340 -0.000 0.000 0.204 43 Q C 1.911 178.062 176.000 0.252 0.000 0.986 43 Q CA 2.095 58.066 55.803 0.280 0.000 0.843 43 Q CB -0.388 28.442 28.738 0.153 0.000 0.904 43 Q HN 0.467 nan 8.270 nan 0.000 0.420 44 E N -1.050 119.262 120.200 0.186 0.000 2.118 44 E HA -0.206 4.144 4.350 -0.000 0.000 0.195 44 E C 1.513 178.202 176.600 0.148 0.000 0.992 44 E CA 1.127 57.616 56.400 0.149 0.000 0.804 44 E CB -0.385 29.388 29.700 0.122 0.000 0.741 44 E HN 0.518 nan 8.360 nan 0.000 0.458 45 W N 0.452 121.754 121.300 0.004 0.000 2.378 45 W HA -0.169 4.491 4.660 -0.000 0.000 0.313 45 W C 1.621 178.066 176.519 -0.124 0.000 1.197 45 W CA 1.358 58.642 57.345 -0.101 0.000 1.304 45 W CB -0.490 28.870 29.460 -0.167 0.000 1.148 45 W HN -0.034 nan 8.180 nan 0.000 0.494 46 F N 0.912 120.854 119.950 -0.013 0.000 2.202 46 F HA -0.250 4.277 4.527 -0.000 0.000 0.301 46 F C 2.330 177.980 175.800 -0.251 0.000 1.082 46 F CA 2.053 59.903 58.000 -0.251 0.000 1.313 46 F CB -0.728 38.248 39.000 -0.039 0.000 1.024 46 F HN -0.120 nan 8.300 nan 0.000 0.495 47 D N 0.246 120.662 120.400 0.028 0.000 2.263 47 D HA -0.113 4.527 4.640 -0.000 0.000 0.208 47 D C 2.273 178.542 176.300 -0.052 0.000 0.971 47 D CA 0.765 54.768 54.000 0.005 0.000 0.867 47 D CB -0.075 40.757 40.800 0.053 0.000 0.929 47 D HN 0.295 nan 8.370 nan 0.000 0.492 48 L N 0.378 121.505 121.223 -0.160 0.000 2.275 48 L HA -0.042 4.297 4.340 -0.000 0.000 0.215 48 L C 1.031 177.820 176.870 -0.135 0.000 1.119 48 L CA 0.330 55.099 54.840 -0.118 0.000 0.790 48 L CB -0.195 41.733 42.059 -0.217 0.000 0.919 48 L HN -0.071 nan 8.230 nan 0.000 0.443 49 L N 0.552 121.623 121.223 -0.253 0.000 2.331 49 L HA 0.312 4.652 4.340 -0.000 0.000 0.278 49 L C 0.696 177.528 176.870 -0.064 0.000 1.106 49 L CA -0.544 54.180 54.840 -0.193 0.000 0.824 49 L CB 0.757 42.650 42.059 -0.276 0.000 1.142 49 L HN -0.004 nan 8.230 nan 0.000 0.443 50 A N 2.798 125.606 122.820 -0.020 0.000 2.386 50 A HA 0.134 4.454 4.320 -0.000 0.000 0.248 50 A C 1.133 178.723 177.584 0.011 0.000 1.082 50 A CA -0.271 51.768 52.037 0.004 0.000 0.789 50 A CB 0.248 19.259 19.000 0.018 0.000 1.025 50 A HN 0.924 nan 8.150 nan 0.000 0.490 51 E N 0.542 120.749 120.200 0.011 0.000 2.130 51 E HA -0.216 4.134 4.350 -0.000 0.000 0.196 51 E C 0.406 177.020 176.600 0.024 0.000 0.998 51 E CA 1.493 57.902 56.400 0.015 0.000 0.806 51 E CB -0.046 29.660 29.700 0.009 0.000 0.738 51 E HN 0.839 nan 8.360 nan 0.000 0.459 52 D N 0.725 121.141 120.400 0.027 0.000 2.370 52 D HA -0.019 4.621 4.640 -0.000 0.000 0.230 52 D C 0.419 176.760 176.300 0.068 0.000 1.143 52 D CA -0.376 53.645 54.000 0.036 0.000 0.834 52 D CB -0.430 40.386 40.800 0.026 0.000 0.944 52 D HN 0.042 nan 8.370 nan 0.000 0.504 53 I N 1.574 122.190 120.570 0.078 0.000 2.826 53 I HA -0.031 4.139 4.170 -0.000 0.000 0.295 53 I C -0.383 175.860 176.117 0.211 0.000 1.213 53 I CA 0.391 61.767 61.300 0.127 0.000 1.436 53 I CB 0.131 38.188 38.000 0.094 0.000 1.348 53 I HN 0.134 nan 8.210 nan 0.000 0.570 54 H N 7.186 126.329 119.070 0.122 0.000 2.762 54 H HA 0.252 4.808 4.556 -0.000 0.000 0.310 54 H C -1.811 173.658 175.328 0.234 0.000 1.004 54 H CA -0.965 55.170 56.048 0.145 0.000 1.267 54 H CB 0.707 30.512 29.762 0.071 0.000 1.437 54 H HN 0.688 nan 8.280 nan 0.000 0.498 55 Y N 7.203 127.662 120.300 0.265 0.000 2.402 55 Y HA 0.262 4.812 4.550 -0.000 0.000 0.332 55 Y C -1.910 174.149 175.900 0.265 0.000 0.960 55 Y CA -0.839 57.373 58.100 0.187 0.000 1.228 55 Y CB 0.433 38.999 38.460 0.176 0.000 1.120 55 Y HN 0.546 nan 8.280 nan 0.000 0.491 56 F N 8.244 128.032 119.950 -0.269 0.000 2.547 56 F HA 0.595 5.122 4.527 -0.000 0.000 0.316 56 F C -1.293 174.398 175.800 -0.182 0.000 1.121 56 F CA -1.129 56.762 58.000 -0.182 0.000 0.911 56 F CB 1.391 40.127 39.000 -0.440 0.000 1.179 56 F HN 0.457 nan 8.300 nan 0.000 0.443 57 M N 10.060 129.416 119.600 -0.407 0.000 2.037 57 M HA 0.376 4.856 4.480 -0.000 0.000 0.255 57 M C -2.865 173.149 176.300 -0.476 0.000 0.914 57 M CA -1.897 53.157 55.300 -0.410 0.000 0.986 57 M CB 1.439 34.050 32.600 0.018 0.000 1.947 57 M HN 0.222 nan 8.290 nan 0.000 0.419 58 P HA 0.131 nan 4.420 nan 0.000 0.271 58 P C -0.498 176.676 177.300 -0.210 0.000 1.218 58 P CA 0.124 62.940 63.100 -0.474 0.000 0.780 58 P CB 0.836 32.304 31.700 -0.386 0.000 0.901 59 I N 2.394 122.784 120.570 -0.300 0.000 2.556 59 I HA 0.110 4.280 4.170 -0.000 0.000 0.284 59 I C 1.472 177.577 176.117 -0.019 0.000 1.114 59 I CA 0.209 61.337 61.300 -0.285 0.000 1.418 59 I CB 0.127 37.959 38.000 -0.280 0.000 1.394 59 I HN 0.242 nan 8.210 nan 0.000 0.552 60 R N 4.743 125.253 120.500 0.016 0.000 2.460 60 R HA 0.545 4.885 4.340 -0.000 0.000 0.303 60 R C -0.595 175.642 176.300 -0.106 0.000 0.968 60 R CA -0.425 55.588 56.100 -0.145 0.000 0.889 60 R CB 1.445 31.636 30.300 -0.182 0.000 1.123 60 R HN 0.790 nan 8.270 nan 0.000 0.455 61 T N -0.585 113.875 114.554 -0.157 0.000 2.926 61 T HA 0.402 4.752 4.350 -0.000 0.000 0.289 61 T C -0.321 174.314 174.700 -0.108 0.000 1.054 61 T CA -0.742 61.304 62.100 -0.089 0.000 1.015 61 T CB 1.865 70.701 68.868 -0.053 0.000 1.167 61 T HN 0.351 nan 8.240 nan 0.000 0.526 62 T N 2.792 117.306 114.554 -0.066 0.000 2.744 62 T HA 0.580 4.930 4.350 -0.000 0.000 0.291 62 T C -0.271 174.400 174.700 -0.048 0.000 0.957 62 T CA -0.786 61.278 62.100 -0.060 0.000 1.002 62 T CB 0.263 69.108 68.868 -0.040 0.000 0.919 62 T HN 0.398 nan 8.240 nan 0.000 0.468 63 R N 2.212 122.682 120.500 -0.051 0.000 2.795 63 R HA 0.519 4.859 4.340 -0.000 0.000 0.275 63 R C 0.330 176.613 176.300 -0.028 0.000 0.981 63 R CA -0.989 55.089 56.100 -0.036 0.000 0.917 63 R CB 1.802 32.078 30.300 -0.039 0.000 1.202 63 R HN 0.754 nan 8.270 nan 0.000 0.469 64 I N -1.157 119.401 120.570 -0.019 0.000 3.194 64 I HA 0.033 4.203 4.170 -0.000 0.000 0.283 64 I C 1.564 177.673 176.117 -0.013 0.000 1.199 64 I CA -0.471 60.821 61.300 -0.014 0.000 1.328 64 I CB 0.466 38.461 38.000 -0.009 0.000 1.404 64 I HN 0.516 nan 8.210 nan 0.000 0.618 65 M N 1.563 121.158 119.600 -0.009 0.000 2.110 65 M HA -0.218 4.262 4.480 -0.000 0.000 0.257 65 M C 2.288 178.587 176.300 -0.002 0.000 1.071 65 M CA 2.697 57.994 55.300 -0.006 0.000 1.096 65 M CB -0.581 32.017 32.600 -0.003 0.000 1.300 65 M HN 0.730 nan 8.290 nan 0.000 0.411 66 R N 0.494 120.993 120.500 -0.001 0.000 2.285 66 R HA -0.093 4.247 4.340 -0.000 0.000 0.213 66 R C 0.512 176.814 176.300 0.004 0.000 1.068 66 R CA 1.276 57.378 56.100 0.003 0.000 1.004 66 R CB -0.408 29.893 30.300 0.003 0.000 0.873 66 R HN 0.478 nan 8.270 nan 0.000 0.467 67 E N 0.809 121.009 120.200 0.001 0.000 2.569 67 E HA 0.022 4.372 4.350 -0.000 0.000 0.205 67 E C 0.257 176.856 176.600 -0.001 0.000 1.006 67 E CA 0.276 56.677 56.400 0.002 0.000 0.985 67 E CB 1.150 30.850 29.700 -0.000 0.000 1.060 67 E HN 0.469 nan 8.360 nan 0.000 0.460 68 T N -2.226 112.327 114.554 -0.002 0.000 3.163 68 T HA 0.073 4.423 4.350 -0.000 0.000 0.260 68 T C 1.812 176.520 174.700 0.013 0.000 1.156 68 T CA 0.547 62.642 62.100 -0.008 0.000 1.072 68 T CB 0.130 68.993 68.868 -0.008 0.000 0.937 68 T HN 0.126 nan 8.240 nan 0.000 0.528 69 A N 1.465 124.301 122.820 0.026 0.000 2.119 69 A HA 0.047 4.367 4.320 -0.000 0.000 0.217 69 A C 2.144 179.762 177.584 0.056 0.000 1.153 69 A CA 0.544 52.610 52.037 0.048 0.000 0.692 69 A CB -0.397 18.628 19.000 0.041 0.000 0.799 69 A HN 0.623 nan 8.150 nan 0.000 0.458 70 Q N -0.749 119.071 119.800 0.032 0.000 2.246 70 Q HA 0.046 4.386 4.340 -0.000 0.000 0.202 70 Q C 1.357 177.359 176.000 0.002 0.000 0.883 70 Q CA 0.223 56.045 55.803 0.031 0.000 0.952 70 Q CB 0.222 28.972 28.738 0.020 0.000 1.078 70 Q HN 0.851 nan 8.270 nan 0.000 0.493 71 E N 0.402 120.583 120.200 -0.032 0.000 2.097 71 E HA -0.174 4.176 4.350 -0.000 0.000 0.196 71 E C -0.445 175.996 176.600 -0.265 0.000 1.000 71 E CA 1.031 57.324 56.400 -0.179 0.000 0.804 71 E CB 0.238 29.783 29.700 -0.258 0.000 0.740 71 E HN 0.300 nan 8.360 nan 0.000 0.454 72 Y N 0.529 120.834 120.300 0.008 0.000 2.409 72 Y HA 0.196 4.746 4.550 -0.000 0.000 0.339 72 Y C 0.224 176.141 175.900 0.029 0.000 1.033 72 Y CA -1.000 57.100 58.100 -0.000 0.000 1.094 72 Y CB 1.765 40.222 38.460 -0.005 0.000 1.210 72 Y HN -0.025 nan 8.280 nan 0.000 0.456 73 S N 1.184 116.999 115.700 0.191 0.000 2.563 73 S HA 0.381 4.851 4.470 -0.000 0.000 0.284 73 S C 0.457 175.203 174.600 0.243 0.000 1.331 73 S CA -0.306 57.995 58.200 0.168 0.000 1.047 73 S CB 0.765 64.039 63.200 0.124 0.000 0.859 73 S HN 0.889 nan 8.310 nan 0.000 0.514 74 G N 0.312 109.231 108.800 0.198 0.000 2.568 74 G HA2 0.589 4.549 3.960 -0.000 0.000 0.293 74 G HA3 0.589 4.549 3.960 -0.000 0.000 0.293 74 G C 0.949 175.945 174.900 0.161 0.000 1.347 74 G CA -0.582 44.629 45.100 0.184 0.000 1.039 74 G HN 1.077 nan 8.290 nan 0.000 0.523 75 A N -0.805 122.057 122.820 0.071 0.000 1.969 75 A HA 0.061 4.380 4.320 -0.000 0.000 0.218 75 A C 1.918 179.503 177.584 0.003 0.000 1.169 75 A CA 0.794 52.818 52.037 -0.023 0.000 0.635 75 A CB -0.107 18.866 19.000 -0.044 0.000 0.810 75 A HN 0.457 nan 8.150 nan 0.000 0.445 76 R N 0.332 120.856 120.500 0.040 0.000 2.831 76 R HA 0.279 4.619 4.340 -0.000 0.000 0.337 76 R C -0.861 175.489 176.300 0.084 0.000 1.200 76 R CA 0.021 56.150 56.100 0.049 0.000 1.088 76 R CB 0.243 30.563 30.300 0.034 0.000 1.397 76 R HN 0.573 nan 8.270 nan 0.000 0.581 77 E N -0.033 120.239 120.200 0.120 0.000 2.359 77 E HA 0.187 4.537 4.350 -0.000 0.000 0.266 77 E C -1.281 175.446 176.600 0.211 0.000 0.920 77 E CA -1.085 55.407 56.400 0.154 0.000 0.788 77 E CB 1.647 31.431 29.700 0.140 0.000 1.279 77 E HN -0.051 nan 8.360 nan 0.000 0.438 78 Y N 1.103 121.437 120.300 0.057 0.000 2.550 78 Y HA 0.286 4.836 4.550 -0.000 0.000 0.343 78 Y C -0.226 175.692 175.900 0.031 0.000 1.245 78 Y CA 0.250 58.375 58.100 0.042 0.000 1.462 78 Y CB 0.529 38.996 38.460 0.012 0.000 1.340 78 Y HN 0.552 nan 8.280 nan 0.000 0.604 79 A N 3.240 125.819 122.820 -0.402 0.000 2.602 79 A HA 0.407 4.727 4.320 -0.000 0.000 0.290 79 A C 0.016 177.294 177.584 -0.510 0.000 1.114 79 A CA -0.658 51.169 52.037 -0.350 0.000 0.683 79 A CB 0.658 19.661 19.000 0.006 0.000 1.281 79 A HN 0.853 nan 8.150 nan 0.000 0.416 80 H N -0.378 118.558 119.070 -0.223 0.000 2.357 80 H HA 0.141 4.697 4.556 -0.000 0.000 0.301 80 H C -0.477 174.542 175.328 -0.515 0.000 1.082 80 H CA 1.643 57.505 56.048 -0.310 0.000 1.342 80 H CB -0.061 29.620 29.762 -0.135 0.000 1.389 80 H HN 0.469 nan 8.280 nan 0.000 0.511 81 F N -0.314 119.688 119.950 0.086 0.000 2.591 81 F HA 0.313 4.840 4.527 -0.000 0.000 0.309 81 F C -0.626 175.325 175.800 0.252 0.000 1.098 81 F CA -0.999 57.112 58.000 0.185 0.000 0.937 81 F CB 2.457 41.647 39.000 0.316 0.000 1.250 81 F HN -0.214 nan 8.300 nan 0.000 0.447 82 D N 1.928 122.620 120.400 0.487 0.000 2.826 82 D HA 0.206 4.846 4.640 -0.000 0.000 0.239 82 D C -1.801 174.748 176.300 0.415 0.000 1.329 82 D CA -0.246 54.065 54.000 0.519 0.000 0.854 82 D CB 0.449 41.506 40.800 0.429 0.000 1.494 82 D HN 0.430 nan 8.370 nan 0.000 0.540 83 D N 0.808 121.501 120.400 0.489 0.000 2.342 83 D HA 0.418 5.057 4.640 -0.000 0.000 0.243 83 D C 0.394 176.882 176.300 0.314 0.000 1.019 83 D CA -0.577 53.645 54.000 0.370 0.000 0.864 83 D CB 1.229 42.275 40.800 0.410 0.000 1.315 83 D HN 0.316 nan 8.370 nan 0.000 0.468 84 N N -0.278 118.536 118.700 0.190 0.000 2.604 84 N HA 0.512 5.252 4.740 -0.000 0.000 0.297 84 N C 0.643 176.225 175.510 0.121 0.000 1.266 84 N CA -0.779 52.349 53.050 0.131 0.000 0.961 84 N CB 0.151 38.674 38.487 0.060 0.000 1.166 84 N HN 0.268 nan 8.380 nan 0.000 0.601 85 A N -0.899 121.971 122.820 0.084 0.000 1.933 85 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 85 A C 2.030 179.651 177.584 0.063 0.000 1.175 85 A CA 1.728 53.806 52.037 0.069 0.000 0.628 85 A CB -1.056 17.971 19.000 0.044 0.000 0.814 85 A HN 0.819 nan 8.150 nan 0.000 0.444 86 Q N -0.947 118.885 119.800 0.053 0.000 2.079 86 Q HA -0.144 4.195 4.340 -0.000 0.000 0.200 86 Q C 2.094 178.127 176.000 0.054 0.000 0.974 86 Q CA 1.671 57.498 55.803 0.040 0.000 0.840 86 Q CB -0.174 28.583 28.738 0.032 0.000 0.898 86 Q HN 0.720 nan 8.270 nan 0.000 0.430 87 M N -0.400 119.251 119.600 0.084 0.000 2.086 87 M HA -0.186 4.293 4.480 -0.000 0.000 0.261 87 M C 2.190 178.575 176.300 0.142 0.000 1.067 87 M CA 1.216 56.584 55.300 0.113 0.000 1.116 87 M CB -0.151 32.538 32.600 0.148 0.000 1.348 87 M HN 0.266 nan 8.290 nan 0.000 0.407 88 M N -0.506 119.193 119.600 0.166 0.000 2.159 88 M HA -0.163 4.316 4.480 -0.000 0.000 0.263 88 M C 2.137 178.519 176.300 0.138 0.000 1.063 88 M CA 1.640 57.087 55.300 0.244 0.000 1.110 88 M CB -1.301 31.432 32.600 0.221 0.000 1.374 88 M HN 0.290 nan 8.290 nan 0.000 0.411 89 R N 0.126 120.641 120.500 0.025 0.000 2.105 89 R HA -0.125 4.214 4.340 -0.000 0.000 0.239 89 R C 2.242 178.449 176.300 -0.156 0.000 1.135 89 R CA 1.667 57.694 56.100 -0.121 0.000 0.967 89 R CB -0.502 29.763 30.300 -0.059 0.000 0.861 89 R HN 0.460 nan 8.270 nan 0.000 0.442 90 G N 0.430 109.198 108.800 -0.053 0.000 2.418 90 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.217 90 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.217 90 G C 1.378 176.248 174.900 -0.050 0.000 1.158 90 G CA 0.586 45.662 45.100 -0.041 0.000 0.771 90 G HN 0.330 nan 8.290 nan 0.000 0.545 91 R N -0.529 119.981 120.500 0.017 0.000 2.096 91 R HA 0.018 4.358 4.340 -0.000 0.000 0.235 91 R C 2.454 178.718 176.300 -0.060 0.000 1.127 91 R CA 1.050 57.218 56.100 0.113 0.000 0.968 91 R CB -0.474 30.088 30.300 0.437 0.000 0.861 91 R HN 0.394 nan 8.270 nan 0.000 0.440 92 L N 1.079 121.974 121.223 -0.547 0.000 2.046 92 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 92 L C 2.207 178.867 176.870 -0.350 0.000 1.077 92 L CA 1.701 56.011 54.840 -0.882 0.000 0.747 92 L CB -0.289 40.841 42.059 -1.549 0.000 0.896 92 L HN -0.097 nan 8.230 nan 0.000 0.432 93 R N -0.130 120.216 120.500 -0.256 0.000 2.083 93 R HA -0.234 4.106 4.340 -0.000 0.000 0.237 93 R C 2.384 178.611 176.300 -0.122 0.000 1.137 93 R CA 2.162 58.172 56.100 -0.150 0.000 0.951 93 R CB -0.348 29.884 30.300 -0.112 0.000 0.851 93 R HN 0.461 nan 8.270 nan 0.000 0.434 94 K N 0.492 120.825 120.400 -0.111 0.000 1.985 94 K HA -0.141 4.178 4.320 -0.000 0.000 0.210 94 K C 1.915 178.438 176.600 -0.128 0.000 1.047 94 K CA 1.818 58.039 56.287 -0.110 0.000 0.932 94 K CB -0.308 32.145 32.500 -0.079 0.000 0.716 94 K HN 0.194 nan 8.250 nan 0.000 0.439 95 I N 1.315 121.809 120.570 -0.127 0.000 2.756 95 I HA -0.140 4.030 4.170 -0.000 0.000 0.262 95 I C 0.618 176.682 176.117 -0.088 0.000 1.225 95 I CA 1.353 62.551 61.300 -0.170 0.000 1.472 95 I CB 0.017 37.816 38.000 -0.334 0.000 1.094 95 I HN 0.407 nan 8.210 nan 0.000 0.454 96 T N -2.858 111.665 114.554 -0.052 0.000 3.264 96 T HA 0.218 4.568 4.350 -0.000 0.000 0.257 96 T C 0.345 175.023 174.700 -0.038 0.000 0.976 96 T CA -0.399 61.706 62.100 0.008 0.000 0.908 96 T CB -0.100 68.785 68.868 0.029 0.000 1.082 96 T HN 0.099 nan 8.240 nan 0.000 0.567 97 S N 1.722 117.371 115.700 -0.086 0.000 2.454 97 S HA 0.344 4.814 4.470 -0.000 0.000 0.306 97 S C 0.833 175.338 174.600 -0.158 0.000 1.100 97 S CA -0.713 57.410 58.200 -0.130 0.000 1.087 97 S CB 0.990 64.080 63.200 -0.183 0.000 1.019 97 S HN 0.521 nan 8.310 nan 0.000 0.480 98 D N 3.041 123.361 120.400 -0.133 0.000 2.351 98 D HA -0.114 4.526 4.640 -0.000 0.000 0.216 98 D C 1.316 177.427 176.300 -0.315 0.000 0.968 98 D CA 1.005 54.926 54.000 -0.132 0.000 0.899 98 D CB -0.366 40.405 40.800 -0.049 0.000 0.907 98 D HN 0.345 nan 8.370 nan 0.000 0.514 99 V N -3.383 116.230 119.914 -0.503 0.000 3.214 99 V HA 0.299 4.419 4.120 -0.000 0.000 0.330 99 V C 0.564 175.825 176.094 -1.387 0.000 1.403 99 V CA -0.527 61.120 62.300 -1.089 0.000 1.143 99 V CB -0.207 31.283 31.823 -0.556 0.000 1.098 99 V HN 0.106 nan 8.190 nan 0.000 0.463 100 S N 0.692 115.900 115.700 -0.820 0.000 2.642 100 S HA 0.298 4.768 4.470 -0.000 0.000 0.309 100 S C 0.578 174.934 174.600 -0.406 0.000 1.125 100 S CA -0.582 57.278 58.200 -0.567 0.000 1.055 100 S CB -0.237 62.791 63.200 -0.286 0.000 1.157 100 S HN 0.657 nan 8.310 nan 0.000 0.513 101 W N 2.720 124.019 121.300 -0.000 0.000 2.388 101 W HA -0.101 4.559 4.660 -0.000 0.000 0.294 101 W C 2.678 179.199 176.519 0.003 0.000 1.212 101 W CA 0.663 58.010 57.345 0.003 0.000 1.271 101 W CB -0.590 28.872 29.460 0.004 0.000 1.126 101 W HN 0.793 nan 8.180 nan 0.000 0.535 102 S N 0.062 115.857 115.700 0.159 0.000 2.419 102 S HA -0.172 4.298 4.470 -0.000 0.000 0.235 102 S C 1.125 175.763 174.600 0.063 0.000 1.019 102 S CA 1.302 59.559 58.200 0.096 0.000 0.982 102 S CB -0.250 62.977 63.200 0.045 0.000 0.789 102 S HN 0.196 nan 8.310 nan 0.000 0.490 103 E N 1.270 121.487 120.200 0.028 0.000 2.995 103 E HA 0.339 4.689 4.350 -0.000 0.000 0.203 103 E C -0.863 175.760 176.600 0.038 0.000 0.980 103 E CA -0.120 56.294 56.400 0.024 0.000 1.172 103 E CB 0.283 29.966 29.700 -0.027 0.000 1.088 103 E HN 0.502 nan 8.360 nan 0.000 0.463 104 N N 1.501 120.244 118.700 0.071 0.000 2.664 104 N HA 0.232 4.971 4.740 -0.000 0.000 0.268 104 N C -2.976 172.636 175.510 0.170 0.000 1.222 104 N CA -1.399 51.707 53.050 0.094 0.000 0.805 104 N CB 1.319 39.832 38.487 0.043 0.000 1.399 104 N HN -0.224 nan 8.380 nan 0.000 0.547 105 P HA 0.250 nan 4.420 nan 0.000 0.269 105 P C -0.729 176.616 177.300 0.076 0.000 1.215 105 P CA -0.389 62.763 63.100 0.086 0.000 0.780 105 P CB 0.603 32.344 31.700 0.069 0.000 0.898 106 A N 2.142 125.002 122.820 0.067 0.000 2.371 106 A HA 0.384 4.704 4.320 -0.000 0.000 0.257 106 A C 0.399 178.016 177.584 0.054 0.000 1.089 106 A CA -0.158 51.923 52.037 0.072 0.000 0.794 106 A CB -0.162 18.893 19.000 0.093 0.000 1.029 106 A HN 0.516 nan 8.150 nan 0.000 0.488 107 S N 0.586 116.317 115.700 0.052 0.000 2.573 107 S HA 0.222 4.691 4.470 -0.000 0.000 0.277 107 S C 0.297 174.898 174.600 0.002 0.000 1.346 107 S CA -0.049 58.165 58.200 0.023 0.000 1.034 107 S CB 0.282 63.488 63.200 0.011 0.000 0.879 107 S HN 0.596 nan 8.310 nan 0.000 0.528 108 R N 1.724 122.219 120.500 -0.010 0.000 2.215 108 R HA 0.377 4.717 4.340 -0.000 0.000 0.336 108 R C 0.027 176.309 176.300 -0.029 0.000 0.996 108 R CA -0.382 55.709 56.100 -0.015 0.000 0.847 108 R CB 0.961 31.270 30.300 0.015 0.000 1.127 108 R HN 0.726 nan 8.270 nan 0.000 0.465 109 T N -0.186 114.323 114.554 -0.076 0.000 2.918 109 T HA 0.651 5.001 4.350 -0.000 0.000 0.286 109 T C -0.348 174.334 174.700 -0.030 0.000 1.026 109 T CA -1.068 60.974 62.100 -0.098 0.000 1.031 109 T CB 2.121 70.855 68.868 -0.223 0.000 1.046 109 T HN 0.340 nan 8.240 nan 0.000 0.479 110 R N 0.386 120.924 120.500 0.064 0.000 2.538 110 R HA 0.489 4.829 4.340 -0.000 0.000 0.292 110 R C -1.953 174.467 176.300 0.201 0.000 1.008 110 R CA -0.617 55.526 56.100 0.072 0.000 0.896 110 R CB 0.759 31.049 30.300 -0.016 0.000 1.187 110 R HN 0.840 nan 8.270 nan 0.000 0.440 111 H N 2.678 121.715 119.070 -0.056 0.000 2.691 111 H HA 0.358 4.914 4.556 -0.000 0.000 0.281 111 H C -0.726 174.618 175.328 0.027 0.000 1.121 111 H CA -0.453 55.588 56.048 -0.011 0.000 1.254 111 H CB 1.012 30.743 29.762 -0.052 0.000 1.390 111 H HN 0.180 nan 8.280 nan 0.000 0.491 112 V N 5.537 125.522 119.914 0.119 0.000 2.368 112 V HA 0.154 4.274 4.120 -0.000 0.000 0.266 112 V C 0.123 176.289 176.094 0.121 0.000 1.045 112 V CA -0.421 61.927 62.300 0.080 0.000 0.899 112 V CB 0.408 32.259 31.823 0.047 0.000 1.006 112 V HN 0.538 nan 8.190 nan 0.000 0.470 113 I N 4.217 124.862 120.570 0.126 0.000 2.377 113 I HA 0.644 4.814 4.170 -0.000 0.000 0.293 113 I C 0.249 176.461 176.117 0.159 0.000 0.987 113 I CA 0.323 61.722 61.300 0.164 0.000 1.185 113 I CB 1.483 39.625 38.000 0.237 0.000 1.341 113 I HN 0.674 nan 8.210 nan 0.000 0.455 114 S N 3.872 119.640 115.700 0.113 0.000 2.790 114 S HA 0.488 4.958 4.470 -0.000 0.000 0.292 114 S C -0.653 173.984 174.600 0.062 0.000 1.197 114 S CA -0.490 57.773 58.200 0.104 0.000 0.851 114 S CB 0.919 64.159 63.200 0.067 0.000 1.217 114 S HN 0.689 nan 8.310 nan 0.000 0.526 115 N N -0.042 118.693 118.700 0.059 0.000 2.735 115 N HA -0.126 4.614 4.740 -0.000 0.000 0.248 115 N C -0.678 174.849 175.510 0.028 0.000 1.083 115 N CA 0.819 53.887 53.050 0.031 0.000 0.703 115 N CB -1.811 36.671 38.487 -0.008 0.000 1.005 115 N HN 0.339 nan 8.380 nan 0.000 0.550 116 V N 0.889 120.846 119.914 0.070 0.000 2.446 116 V HA 0.147 4.267 4.120 -0.000 0.000 0.276 116 V C 0.887 177.042 176.094 0.101 0.000 1.030 116 V CA 0.544 62.896 62.300 0.088 0.000 1.033 116 V CB 0.448 32.358 31.823 0.145 0.000 0.993 116 V HN 0.209 nan 8.190 nan 0.000 0.477 117 M N 6.629 126.295 119.600 0.110 0.000 2.321 117 M HA 0.604 5.084 4.480 -0.000 0.000 0.315 117 M C -1.036 175.470 176.300 0.343 0.000 1.052 117 M CA -0.348 55.074 55.300 0.204 0.000 0.936 117 M CB 2.334 35.066 32.600 0.219 0.000 1.639 117 M HN 0.394 nan 8.290 nan 0.000 0.433 118 I N 2.770 123.510 120.570 0.283 0.000 2.465 118 I HA 0.607 4.777 4.170 -0.000 0.000 0.291 118 I C -0.887 175.343 176.117 0.189 0.000 1.014 118 I CA -0.885 60.565 61.300 0.250 0.000 1.093 118 I CB 2.279 40.345 38.000 0.110 0.000 1.267 118 I HN 0.330 nan 8.210 nan 0.000 0.431 119 V N 4.238 124.249 119.914 0.161 0.000 2.656 119 V HA 0.320 4.439 4.120 -0.000 0.000 0.307 119 V C -0.493 175.686 176.094 0.142 0.000 1.051 119 V CA -0.890 61.433 62.300 0.039 0.000 0.893 119 V CB 2.111 33.787 31.823 -0.245 0.000 0.999 119 V HN 0.587 nan 8.190 nan 0.000 0.426 120 D N 2.767 123.226 120.400 0.099 0.000 2.443 120 D HA 0.254 4.893 4.640 -0.000 0.000 0.239 120 D C 0.546 176.819 176.300 -0.046 0.000 1.136 120 D CA 0.730 54.729 54.000 -0.000 0.000 0.879 120 D CB 1.673 42.456 40.800 -0.028 0.000 1.195 120 D HN 0.754 nan 8.370 nan 0.000 0.443 121 G N 1.383 110.045 108.800 -0.229 0.000 2.621 121 G HA2 0.113 4.073 3.960 -0.000 0.000 0.271 121 G HA3 0.113 4.073 3.960 -0.000 0.000 0.271 121 G C 0.668 175.501 174.900 -0.111 0.000 1.236 121 G CA -0.267 44.691 45.100 -0.237 0.000 0.958 121 G HN 0.342 nan 8.290 nan 0.000 0.512 122 E N -0.939 119.233 120.200 -0.048 0.000 2.285 122 E HA 0.056 4.406 4.350 -0.000 0.000 0.194 122 E C 0.985 177.549 176.600 -0.060 0.000 0.997 122 E CA 0.578 56.963 56.400 -0.025 0.000 0.845 122 E CB 0.238 29.949 29.700 0.019 0.000 0.782 122 E HN 0.411 nan 8.360 nan 0.000 0.491 123 K N 1.301 121.645 120.400 -0.094 0.000 2.182 123 K HA 0.252 4.572 4.320 -0.000 0.000 0.262 123 K C -2.579 173.932 176.600 -0.150 0.000 0.957 123 K CA -2.711 53.516 56.287 -0.099 0.000 0.842 123 K CB 0.952 33.402 32.500 -0.083 0.000 1.099 123 K HN -0.215 nan 8.250 nan 0.000 0.438 124 P HA 0.027 nan 4.420 nan 0.000 0.267 124 P C 0.384 177.586 177.300 -0.163 0.000 1.200 124 P CA 0.613 63.621 63.100 -0.152 0.000 0.772 124 P CB 0.557 32.201 31.700 -0.094 0.000 0.855 125 G N 0.774 109.453 108.800 -0.201 0.000 2.184 125 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.264 125 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.264 125 G C -0.066 174.721 174.900 -0.189 0.000 0.975 125 G CA 0.036 45.051 45.100 -0.142 0.000 0.642 125 G HN 0.608 nan 8.290 nan 0.000 0.536 126 E N -0.869 119.100 120.200 -0.385 0.000 2.207 126 E HA 0.676 5.026 4.350 -0.000 0.000 0.270 126 E C -1.225 174.980 176.600 -0.660 0.000 0.927 126 E CA -0.815 55.379 56.400 -0.344 0.000 0.799 126 E CB 1.395 30.945 29.700 -0.249 0.000 1.172 126 E HN 0.294 nan 8.360 nan 0.000 0.404 127 Y N 0.382 120.598 120.300 -0.139 0.000 2.421 127 Y HA 0.233 4.783 4.550 -0.000 0.000 0.339 127 Y C -0.113 175.683 175.900 -0.172 0.000 0.996 127 Y CA -1.027 56.994 58.100 -0.131 0.000 1.046 127 Y CB 1.420 39.833 38.460 -0.078 0.000 1.226 127 Y HN 0.456 nan 8.280 nan 0.000 0.445 128 H N 2.632 121.801 119.070 0.165 0.000 2.580 128 H HA 0.531 5.087 4.556 -0.000 0.000 0.322 128 H C -0.807 174.732 175.328 0.351 0.000 1.082 128 H CA -0.221 55.949 56.048 0.204 0.000 1.383 128 H CB 1.446 31.268 29.762 0.100 0.000 1.450 128 H HN 0.365 nan 8.280 nan 0.000 0.505 129 V N 2.370 122.578 119.914 0.489 0.000 2.577 129 V HA 0.163 4.283 4.120 -0.000 0.000 0.303 129 V C 0.225 176.438 176.094 0.198 0.000 1.042 129 V CA -0.840 61.707 62.300 0.411 0.000 0.872 129 V CB 1.896 33.906 31.823 0.312 0.000 0.998 129 V HN 0.725 nan 8.190 nan 0.000 0.423 130 S N 3.421 119.047 115.700 -0.124 0.000 2.462 130 S HA 0.844 5.314 4.470 -0.000 0.000 0.294 130 S C -0.153 174.336 174.600 -0.185 0.000 1.144 130 S CA -0.008 57.943 58.200 -0.415 0.000 1.088 130 S CB 1.103 63.681 63.200 -1.036 0.000 1.009 130 S HN 1.263 nan 8.310 nan 0.000 0.484 131 S N 2.845 118.453 115.700 -0.153 0.000 2.607 131 S HA 0.803 5.273 4.470 -0.000 0.000 0.273 131 S C -0.514 174.043 174.600 -0.072 0.000 1.148 131 S CA -0.517 57.610 58.200 -0.121 0.000 0.833 131 S CB 0.982 64.045 63.200 -0.229 0.000 1.130 131 S HN 1.442 nan 8.310 nan 0.000 0.470 132 V N -0.786 119.104 119.914 -0.040 0.000 3.019 132 V HA 1.020 5.139 4.120 -0.000 0.000 0.317 132 V C -0.828 175.307 176.094 0.068 0.000 1.094 132 V CA -1.176 61.091 62.300 -0.056 0.000 1.000 132 V CB 1.000 32.754 31.823 -0.116 0.000 1.060 132 V HN 1.346 nan 8.190 nan 0.000 0.443 133 F N 0.696 120.631 119.950 -0.025 0.000 2.631 133 F HA 0.859 5.385 4.527 -0.000 0.000 0.308 133 F C -1.294 174.521 175.800 0.026 0.000 1.097 133 F CA -1.305 56.691 58.000 -0.006 0.000 0.952 133 F CB 1.651 40.641 39.000 -0.016 0.000 1.307 133 F HN 0.404 nan 8.300 nan 0.000 0.450 134 I N 3.695 124.409 120.570 0.241 0.000 2.362 134 I HA 0.410 4.579 4.170 -0.000 0.000 0.289 134 I C -0.726 175.577 176.117 0.311 0.000 0.994 134 I CA -0.914 60.536 61.300 0.250 0.000 1.158 134 I CB 1.601 39.686 38.000 0.141 0.000 1.315 134 I HN 0.518 nan 8.210 nan 0.000 0.451 135 V N 7.702 127.860 119.914 0.406 0.000 2.347 135 V HA 0.245 4.365 4.120 -0.000 0.000 0.280 135 V C -0.721 175.532 176.094 0.266 0.000 1.021 135 V CA -0.692 61.701 62.300 0.154 0.000 0.847 135 V CB 1.571 33.323 31.823 -0.117 0.000 0.990 135 V HN 0.518 nan 8.190 nan 0.000 0.444 136 Y N 6.026 126.338 120.300 0.021 0.000 2.342 136 Y HA 0.596 5.146 4.550 -0.000 0.000 0.338 136 Y C 0.157 176.010 175.900 -0.079 0.000 0.965 136 Y CA -0.509 57.593 58.100 0.004 0.000 1.159 136 Y CB 0.718 39.174 38.460 -0.007 0.000 1.157 136 Y HN 0.504 nan 8.280 nan 0.000 0.486 137 R N 6.549 126.976 120.500 -0.122 0.000 2.409 137 R HA 0.293 4.633 4.340 -0.000 0.000 0.313 137 R C -1.663 174.540 176.300 -0.162 0.000 0.953 137 R CA -0.298 55.704 56.100 -0.164 0.000 0.849 137 R CB 1.005 31.155 30.300 -0.250 0.000 1.171 137 R HN 0.894 nan 8.270 nan 0.000 0.458 138 N N 4.243 122.901 118.700 -0.070 0.000 2.314 138 N HA 0.416 5.155 4.740 -0.000 0.000 0.294 138 N C -1.141 174.364 175.510 -0.009 0.000 1.029 138 N CA -0.387 52.633 53.050 -0.049 0.000 0.845 138 N CB 1.864 40.381 38.487 0.051 0.000 1.321 138 N HN 0.751 nan 8.380 nan 0.000 0.481 139 R N 2.707 123.203 120.500 -0.007 0.000 2.781 139 R HA 0.511 4.851 4.340 -0.000 0.000 0.269 139 R C 0.334 176.642 176.300 0.014 0.000 1.025 139 R CA -0.644 55.463 56.100 0.012 0.000 0.914 139 R CB 0.865 31.180 30.300 0.025 0.000 1.236 139 R HN 0.434 nan 8.270 nan 0.000 0.465 140 L N -1.292 119.945 121.223 0.022 0.000 6.519 140 L HA -0.428 3.912 4.340 -0.000 0.000 0.053 140 L C 1.490 178.368 176.870 0.014 0.000 1.992 140 L CA 1.771 56.623 54.840 0.020 0.000 1.661 140 L CB -1.132 40.938 42.059 0.020 0.000 2.744 140 L HN 0.873 nan 8.230 nan 0.000 1.041 141 E N -0.352 119.854 120.200 0.009 0.000 2.075 141 E HA 0.023 4.372 4.350 -0.000 0.000 0.190 141 E C 1.332 177.935 176.600 0.004 0.000 0.969 141 E CA 1.344 57.748 56.400 0.007 0.000 0.815 141 E CB 0.152 29.854 29.700 0.004 0.000 0.776 141 E HN 0.382 nan 8.360 nan 0.000 0.457 142 R N -0.092 120.407 120.500 -0.002 0.000 2.496 142 R HA 0.138 4.478 4.340 -0.000 0.000 0.369 142 R C -0.236 176.050 176.300 -0.024 0.000 0.896 142 R CA -0.114 55.980 56.100 -0.009 0.000 1.147 142 R CB 0.816 31.111 30.300 -0.008 0.000 1.697 142 R HN 0.022 nan 8.270 nan 0.000 0.518 143 Q N 1.783 121.570 119.800 -0.023 0.000 2.304 143 Q HA 0.261 4.601 4.340 -0.000 0.000 0.260 143 Q C -1.282 174.673 176.000 -0.077 0.000 0.965 143 Q CA 0.068 55.849 55.803 -0.037 0.000 0.898 143 Q CB 0.807 29.537 28.738 -0.014 0.000 1.196 143 Q HN 0.008 nan 8.270 nan 0.000 0.402 144 L N 5.133 126.285 121.223 -0.119 0.000 2.491 144 L HA 0.456 4.795 4.340 -0.000 0.000 0.267 144 L C -1.973 174.753 176.870 -0.239 0.000 0.971 144 L CA -0.252 54.450 54.840 -0.229 0.000 0.857 144 L CB 2.004 43.905 42.059 -0.263 0.000 1.226 144 L HN 0.625 nan 8.230 nan 0.000 0.408 145 D N 6.720 126.965 120.400 -0.258 0.000 2.391 145 D HA 0.507 5.147 4.640 -0.000 0.000 0.245 145 D C -0.453 175.605 176.300 -0.403 0.000 1.069 145 D CA -0.004 53.803 54.000 -0.322 0.000 0.831 145 D CB 2.567 43.263 40.800 -0.174 0.000 1.204 145 D HN 0.414 nan 8.370 nan 0.000 0.503 146 I N 2.154 122.444 120.570 -0.467 0.000 2.389 146 I HA 0.358 4.528 4.170 -0.000 0.000 0.288 146 I C -0.716 175.213 176.117 -0.313 0.000 0.999 146 I CA -0.726 60.419 61.300 -0.258 0.000 1.129 146 I CB 0.942 38.857 38.000 -0.141 0.000 1.288 146 I HN 0.092 nan 8.210 nan 0.000 0.444 147 F N 4.300 124.340 119.950 0.151 0.000 2.538 147 F HA 0.836 5.363 4.527 -0.000 0.000 0.325 147 F C 0.398 176.329 175.800 0.218 0.000 1.066 147 F CA -0.587 57.569 58.000 0.261 0.000 0.946 147 F CB 1.954 41.288 39.000 0.556 0.000 1.199 147 F HN 0.437 nan 8.300 nan 0.000 0.473 148 A N 0.740 123.697 122.820 0.228 0.000 2.566 148 A HA 0.994 5.314 4.320 -0.000 0.000 0.292 148 A C -0.528 176.680 177.584 -0.627 0.000 1.112 148 A CA -0.211 51.685 52.037 -0.236 0.000 0.707 148 A CB 1.774 20.668 19.000 -0.176 0.000 1.302 148 A HN 1.320 nan 8.150 nan 0.000 0.409 149 G N -0.716 107.292 108.800 -1.320 0.000 2.320 149 G HA2 0.475 4.435 3.960 -0.000 0.000 0.296 149 G HA3 0.475 4.435 3.960 -0.000 0.000 0.296 149 G C -1.687 172.728 174.900 -0.808 0.000 1.306 149 G CA -0.219 44.301 45.100 -0.967 0.000 0.836 149 G HN 0.865 nan 8.290 nan 0.000 0.517 150 E N -0.330 119.713 120.200 -0.262 0.000 2.195 150 E HA 0.627 4.977 4.350 -0.000 0.000 0.271 150 E C -0.488 176.168 176.600 0.093 0.000 0.923 150 E CA -0.777 55.570 56.400 -0.089 0.000 0.790 150 E CB 1.275 30.901 29.700 -0.123 0.000 1.155 150 E HN 0.398 nan 8.360 nan 0.000 0.402 151 R N 3.376 123.935 120.500 0.099 0.000 2.310 151 R HA 0.305 4.645 4.340 -0.000 0.000 0.324 151 R C -0.692 175.596 176.300 -0.020 0.000 0.955 151 R CA -0.583 55.543 56.100 0.043 0.000 0.830 151 R CB 1.449 31.781 30.300 0.054 0.000 1.154 151 R HN 0.279 nan 8.270 nan 0.000 0.458 152 K N 2.784 123.170 120.400 -0.023 0.000 2.292 152 K HA 0.221 4.541 4.320 -0.000 0.000 0.270 152 K C -0.892 175.767 176.600 0.099 0.000 1.062 152 K CA -0.557 55.740 56.287 0.017 0.000 0.916 152 K CB 1.069 33.568 32.500 -0.002 0.000 1.166 152 K HN 0.372 nan 8.250 nan 0.000 0.458 153 D N 2.042 122.544 120.400 0.171 0.000 2.299 153 D HA 0.435 5.075 4.640 -0.000 0.000 0.243 153 D C -0.209 176.213 176.300 0.203 0.000 0.982 153 D CA -0.446 53.670 54.000 0.194 0.000 0.924 153 D CB 1.680 42.639 40.800 0.264 0.000 1.238 153 D HN 0.292 nan 8.370 nan 0.000 0.484 154 I N 1.595 122.246 120.570 0.135 0.000 2.382 154 I HA 0.258 4.427 4.170 -0.000 0.000 0.286 154 I C -0.505 175.622 176.117 0.016 0.000 1.002 154 I CA -0.548 60.781 61.300 0.048 0.000 1.135 154 I CB 1.147 39.154 38.000 0.012 0.000 1.288 154 I HN 0.023 nan 8.210 nan 0.000 0.448 155 L N 6.407 127.614 121.223 -0.026 0.000 2.322 155 L HA 0.608 4.947 4.340 -0.000 0.000 0.279 155 L C -0.131 176.787 176.870 0.080 0.000 1.036 155 L CA -0.678 54.109 54.840 -0.089 0.000 0.807 155 L CB 1.762 43.559 42.059 -0.437 0.000 1.226 155 L HN 0.547 nan 8.230 nan 0.000 0.433 156 R N 2.153 122.726 120.500 0.121 0.000 2.534 156 R HA 0.406 4.746 4.340 -0.000 0.000 0.301 156 R C -0.626 175.759 176.300 0.142 0.000 0.961 156 R CA -0.725 55.451 56.100 0.127 0.000 0.871 156 R CB 1.483 31.800 30.300 0.028 0.000 1.170 156 R HN 0.549 nan 8.270 nan 0.000 0.446 157 R N 1.859 122.394 120.500 0.058 0.000 2.570 157 R HA 0.119 4.459 4.340 -0.000 0.000 0.277 157 R C -0.415 175.794 176.300 -0.151 0.000 1.039 157 R CA 0.666 56.640 56.100 -0.211 0.000 1.065 157 R CB 0.914 31.099 30.300 -0.191 0.000 0.964 157 R HN 0.588 nan 8.270 nan 0.000 0.428 158 T N -0.005 114.427 114.554 -0.202 0.000 2.838 158 T HA 0.279 4.629 4.350 -0.000 0.000 0.292 158 T C 0.902 175.523 174.700 -0.132 0.000 1.113 158 T CA -0.515 61.515 62.100 -0.116 0.000 1.008 158 T CB 1.852 70.683 68.868 -0.061 0.000 1.259 158 T HN 0.692 nan 8.240 nan 0.000 0.520 159 G N 0.941 109.689 108.800 -0.085 0.000 3.088 159 G HA2 0.201 4.161 3.960 -0.000 0.000 0.212 159 G HA3 0.201 4.161 3.960 -0.000 0.000 0.212 159 G C 0.731 175.594 174.900 -0.062 0.000 1.173 159 G CA 0.077 45.131 45.100 -0.077 0.000 0.779 159 G HN 0.756 nan 8.290 nan 0.000 0.540 160 S N -0.760 114.909 115.700 -0.051 0.000 2.608 160 S HA 0.200 4.670 4.470 -0.000 0.000 0.261 160 S C 1.042 175.620 174.600 -0.038 0.000 1.314 160 S CA -0.057 58.128 58.200 -0.025 0.000 0.992 160 S CB 1.720 64.926 63.200 0.010 0.000 0.935 160 S HN 0.271 nan 8.310 nan 0.000 0.564 161 E N 0.928 121.109 120.200 -0.031 0.000 2.118 161 E HA -0.147 4.203 4.350 -0.000 0.000 0.195 161 E C 2.249 178.813 176.600 -0.060 0.000 0.992 161 E CA 1.357 57.720 56.400 -0.063 0.000 0.804 161 E CB -0.499 29.153 29.700 -0.080 0.000 0.741 161 E HN 0.819 nan 8.360 nan 0.000 0.458 162 A N -0.403 122.426 122.820 0.014 0.000 2.015 162 A HA 0.008 4.328 4.320 -0.000 0.000 0.219 162 A C 2.050 179.762 177.584 0.213 0.000 1.163 162 A CA 1.592 53.706 52.037 0.129 0.000 0.646 162 A CB -0.560 18.595 19.000 0.258 0.000 0.806 162 A HN 0.448 nan 8.150 nan 0.000 0.448 163 G N -2.970 105.851 108.800 0.035 0.000 2.268 163 G HA2 -0.258 3.701 3.960 -0.000 0.000 0.240 163 G HA3 -0.258 3.701 3.960 -0.000 0.000 0.240 163 G C 0.124 174.720 174.900 -0.507 0.000 1.010 163 G CA 0.513 45.483 45.100 -0.216 0.000 0.618 163 G HN 0.620 nan 8.290 nan 0.000 0.516 164 F N 1.079 121.003 119.950 -0.043 0.000 2.613 164 F HA 0.636 5.162 4.527 -0.000 0.000 0.314 164 F C 0.056 175.811 175.800 -0.076 0.000 1.075 164 F CA -0.606 57.276 58.000 -0.197 0.000 0.945 164 F CB 1.619 40.230 39.000 -0.647 0.000 1.310 164 F HN 0.295 nan 8.300 nan 0.000 0.467 165 E N 0.963 121.227 120.200 0.106 0.000 2.244 165 E HA 0.601 4.950 4.350 -0.000 0.000 0.266 165 E C -1.687 174.938 176.600 0.041 0.000 0.914 165 E CA -1.126 55.327 56.400 0.088 0.000 0.794 165 E CB 2.670 32.397 29.700 0.045 0.000 1.210 165 E HN 0.496 nan 8.360 nan 0.000 0.414 166 L N 2.417 123.681 121.223 0.069 0.000 2.295 166 L HA 0.379 4.719 4.340 -0.000 0.000 0.288 166 L C 0.464 177.367 176.870 0.054 0.000 1.079 166 L CA 0.202 55.084 54.840 0.071 0.000 0.830 166 L CB 0.683 42.810 42.059 0.113 0.000 1.200 166 L HN 0.834 nan 8.230 nan 0.000 0.438 167 A N 5.044 127.897 122.820 0.055 0.000 1.984 167 A HA 0.166 4.486 4.320 -0.000 0.000 0.214 167 A C 0.839 178.483 177.584 0.100 0.000 1.173 167 A CA 0.514 52.588 52.037 0.062 0.000 0.673 167 A CB 0.041 19.065 19.000 0.039 0.000 0.830 167 A HN 0.620 nan 8.150 nan 0.000 0.453 168 K N -0.740 119.725 120.400 0.110 0.000 2.543 168 K HA 0.496 4.816 4.320 -0.000 0.000 0.255 168 K C -1.464 175.205 176.600 0.115 0.000 0.934 168 K CA -0.673 55.690 56.287 0.126 0.000 0.810 168 K CB 1.665 34.238 32.500 0.122 0.000 1.315 168 K HN 0.278 nan 8.250 nan 0.000 0.433 169 R N 2.086 122.631 120.500 0.075 0.000 2.574 169 R HA 0.407 4.747 4.340 -0.000 0.000 0.288 169 R C -1.630 174.611 176.300 -0.099 0.000 1.004 169 R CA -0.381 55.725 56.100 0.010 0.000 0.895 169 R CB 2.226 32.533 30.300 0.012 0.000 1.191 169 R HN 0.540 nan 8.270 nan 0.000 0.444 170 T N 5.849 120.354 114.554 -0.083 0.000 2.791 170 T HA 0.422 4.772 4.350 -0.000 0.000 0.288 170 T C -0.264 174.306 174.700 -0.216 0.000 0.999 170 T CA -0.424 61.586 62.100 -0.150 0.000 0.952 170 T CB 0.606 69.442 68.868 -0.054 0.000 0.938 170 T HN 0.412 nan 8.240 nan 0.000 0.444 171 I N 4.021 124.399 120.570 -0.320 0.000 2.304 171 I HA 0.299 4.469 4.170 -0.000 0.000 0.291 171 I C -0.147 175.818 176.117 -0.252 0.000 1.018 171 I CA -0.338 60.807 61.300 -0.258 0.000 1.260 171 I CB 0.762 38.522 38.000 -0.401 0.000 1.390 171 I HN 0.389 nan 8.210 nan 0.000 0.475 172 L N 7.555 128.687 121.223 -0.152 0.000 2.272 172 L HA 0.445 4.785 4.340 -0.000 0.000 0.284 172 L C -0.257 176.617 176.870 0.007 0.000 1.045 172 L CA -0.565 54.208 54.840 -0.113 0.000 0.842 172 L CB 0.844 42.798 42.059 -0.175 0.000 1.224 172 L HN 0.496 nan 8.230 nan 0.000 0.430 173 I N 2.585 123.185 120.570 0.051 0.000 2.428 173 I HA 0.100 4.270 4.170 -0.000 0.000 0.289 173 I C 0.585 176.733 176.117 0.051 0.000 1.019 173 I CA 0.169 61.488 61.300 0.033 0.000 1.351 173 I CB 1.021 39.021 38.000 -0.000 0.000 1.412 173 I HN 0.417 nan 8.210 nan 0.000 0.513 174 D N 8.122 128.524 120.400 0.003 0.000 3.032 174 D HA 0.126 4.765 4.640 -0.000 0.000 0.241 174 D C -0.436 175.871 176.300 0.011 0.000 1.196 174 D CA 0.439 54.433 54.000 -0.010 0.000 0.927 174 D CB -0.016 40.751 40.800 -0.056 0.000 1.129 174 D HN 0.552 nan 8.370 nan 0.000 0.458 175 Q N -0.612 119.208 119.800 0.034 0.000 2.377 175 Q HA 0.247 4.587 4.340 -0.000 0.000 0.279 175 Q C 0.488 176.509 176.000 0.035 0.000 1.049 175 Q CA -0.572 55.252 55.803 0.034 0.000 0.825 175 Q CB 2.265 31.044 28.738 0.069 0.000 1.401 175 Q HN 0.104 nan 8.270 nan 0.000 0.404 176 S N -0.078 115.634 115.700 0.020 0.000 2.460 176 S HA 0.115 4.585 4.470 -0.000 0.000 0.185 176 S C 0.746 175.386 174.600 0.067 0.000 0.908 176 S CA 0.136 58.353 58.200 0.028 0.000 0.894 176 S CB -0.251 62.946 63.200 -0.004 0.000 0.855 176 S HN 0.517 nan 8.310 nan 0.000 0.574 177 T N 4.115 118.695 114.554 0.044 0.000 2.888 177 T HA 0.302 4.652 4.350 -0.000 0.000 0.301 177 T C 0.059 174.785 174.700 0.044 0.000 1.001 177 T CA -0.076 62.054 62.100 0.050 0.000 1.147 177 T CB -0.060 68.826 68.868 0.029 0.000 0.931 177 T HN 0.216 nan 8.240 nan 0.000 0.541 178 I N 4.524 125.122 120.570 0.046 0.000 2.452 178 I HA 0.069 4.239 4.170 -0.000 0.000 0.287 178 I C 0.792 176.937 176.117 0.046 0.000 1.079 178 I CA -0.065 61.261 61.300 0.043 0.000 1.387 178 I CB 0.401 38.396 38.000 -0.008 0.000 1.404 178 I HN 0.589 nan 8.210 nan 0.000 0.522 179 L N 5.896 127.132 121.223 0.022 0.000 2.796 179 L HA 0.239 4.579 4.340 -0.000 0.000 0.235 179 L C 0.451 177.295 176.870 -0.045 0.000 1.344 179 L CA 0.119 54.936 54.840 -0.038 0.000 1.245 179 L CB -0.431 41.566 42.059 -0.102 0.000 1.556 179 L HN 0.550 nan 8.230 nan 0.000 0.423 180 S N -0.265 115.472 115.700 0.061 0.000 2.537 180 S HA 0.181 4.651 4.470 -0.000 0.000 0.271 180 S C 0.606 175.267 174.600 0.103 0.000 1.148 180 S CA -0.743 57.531 58.200 0.123 0.000 0.868 180 S CB 1.285 64.708 63.200 0.372 0.000 1.115 180 S HN 0.654 nan 8.310 nan 0.000 0.461 181 N N 2.203 120.955 118.700 0.087 0.000 2.459 181 N HA -0.017 4.723 4.740 -0.000 0.000 0.181 181 N C 0.280 175.831 175.510 0.068 0.000 1.046 181 N CA 0.976 54.065 53.050 0.065 0.000 0.904 181 N CB -0.171 38.347 38.487 0.051 0.000 0.964 181 N HN 0.603 nan 8.380 nan 0.000 0.444 182 N N -0.674 118.082 118.700 0.094 0.000 3.106 182 N HA 0.242 4.982 4.740 -0.000 0.000 0.253 182 N C -1.734 173.807 175.510 0.053 0.000 1.506 182 N CA -0.955 52.128 53.050 0.055 0.000 0.876 182 N CB 0.834 39.342 38.487 0.035 0.000 1.452 182 N HN 0.007 nan 8.380 nan 0.000 0.542 183 L N 1.039 122.221 121.223 -0.068 0.000 2.637 183 L HA 0.368 4.708 4.340 -0.000 0.000 0.241 183 L C 0.562 177.232 176.870 -0.332 0.000 1.398 183 L CA -0.354 54.335 54.840 -0.251 0.000 0.895 183 L CB 0.891 42.874 42.059 -0.127 0.000 1.183 183 L HN 0.826 nan 8.230 nan 0.000 0.497 184 S N -0.326 115.213 115.700 -0.269 0.000 2.593 184 S HA 0.146 4.616 4.470 -0.000 0.000 0.217 184 S C 0.336 174.710 174.600 -0.377 0.000 0.966 184 S CA -0.351 57.716 58.200 -0.221 0.000 0.914 184 S CB -0.297 62.871 63.200 -0.053 0.000 0.776 184 S HN 0.396 nan 8.310 nan 0.000 0.523 185 F N -0.792 118.860 119.950 -0.497 0.000 2.712 185 F HA 0.885 5.412 4.527 -0.000 0.000 0.367 185 F C -0.950 174.239 175.800 -1.019 0.000 1.132 185 F CA -2.373 55.192 58.000 -0.724 0.000 1.066 185 F CB 0.306 39.036 39.000 -0.451 0.000 1.416 185 F HN -0.139 nan 8.300 nan 0.000 0.515 186 F N 0.744 120.508 119.950 -0.311 0.000 2.480 186 F HA 0.588 5.115 4.527 -0.000 0.000 0.329 186 F C -0.474 175.180 175.800 -0.243 0.000 1.091 186 F CA -1.024 56.700 58.000 -0.461 0.000 0.972 186 F CB 1.244 39.703 39.000 -0.902 0.000 1.150 186 F HN 0.275 nan 8.300 nan 0.000 0.467 187 F N 0.000 119.996 119.950 0.077 0.000 2.286 187 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 187 F CA 0.000 57.954 58.000 -0.077 0.000 1.383 187 F CB 0.000 38.767 39.000 -0.388 0.000 1.145 187 F HN 0.000 nan 8.300 nan 0.000 0.574