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 2xi7_1_C DATA FIRST_RESID 0 DATA SEQUENCE GMDYQEYQQF LARINTARDA CVAKDIDVDL LMARHDYFGR ELCKSLNIEY DATA SEQUENCE RNDVPFIDII LDIRPEVDPL TIDAPHITPD NYLYINNVLY IIDYKVSVSN DATA SEQUENCE ESSVITYDKY YELTRDISDR LSIPIEIVII RIDPVSRDLH INSDRFKELY DATA SEQUENCE PTIVVDINFN QFFDLKQLLY EKFGDDEEFL LKVA 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 0 G C 0.000 174.785 174.900 -0.191 0.000 0.946 0 G CA 0.000 45.093 45.100 -0.012 0.000 0.502 1 M N 1.168 120.505 119.600 -0.439 0.000 2.248 1 M HA 0.426 4.906 4.480 0.000 0.000 0.337 1 M C -0.207 176.034 176.300 -0.098 0.000 1.121 1 M CA -0.151 54.915 55.300 -0.390 0.000 1.155 1 M CB 0.868 33.179 32.600 -0.482 0.000 1.514 1 M HN 0.408 nan 8.290 nan 0.000 0.452 2 D N 2.358 122.761 120.400 0.006 0.000 2.586 2 D HA -0.158 4.482 4.640 0.000 0.000 0.234 2 D C 0.221 176.590 176.300 0.115 0.000 1.132 2 D CA 0.555 54.602 54.000 0.079 0.000 0.860 2 D CB 0.294 41.152 40.800 0.097 0.000 1.159 2 D HN 0.747 nan 8.370 nan 0.000 0.490 3 Y N 3.243 123.545 120.300 0.004 0.000 2.333 3 Y HA -0.218 4.332 4.550 0.000 0.000 0.290 3 Y C 2.328 178.278 175.900 0.082 0.000 1.144 3 Y CA 2.132 60.245 58.100 0.021 0.000 1.228 3 Y CB 0.117 38.562 38.460 -0.025 0.000 0.985 3 Y HN 0.639 nan 8.280 nan 0.000 0.542 4 Q N 0.286 120.170 119.800 0.141 0.000 1.990 4 Q HA -0.267 4.073 4.340 0.000 0.000 0.200 4 Q C 2.238 178.235 176.000 -0.005 0.000 0.980 4 Q CA 2.014 57.847 55.803 0.051 0.000 0.832 4 Q CB -0.529 28.245 28.738 0.061 0.000 0.897 4 Q HN 0.627 nan 8.270 nan 0.000 0.427 5 E N -0.704 119.518 120.200 0.038 0.000 2.085 5 E HA -0.259 4.091 4.350 0.000 0.000 0.194 5 E C 1.873 178.527 176.600 0.090 0.000 0.994 5 E CA 1.340 57.760 56.400 0.033 0.000 0.801 5 E CB -0.319 29.458 29.700 0.129 0.000 0.743 5 E HN 0.543 nan 8.360 nan 0.000 0.453 6 Y N 1.316 121.592 120.300 -0.039 0.000 2.081 6 Y HA -0.319 4.231 4.550 0.000 0.000 0.280 6 Y C 2.416 178.245 175.900 -0.118 0.000 1.163 6 Y CA 2.184 60.232 58.100 -0.087 0.000 1.135 6 Y CB -0.090 38.232 38.460 -0.229 0.000 0.970 6 Y HN 0.085 nan 8.280 nan 0.000 0.498 7 Q N 0.035 119.779 119.800 -0.093 0.000 2.119 7 Q HA -0.236 4.104 4.340 0.000 0.000 0.201 7 Q C 2.282 178.192 176.000 -0.150 0.000 0.972 7 Q CA 1.659 57.365 55.803 -0.162 0.000 0.847 7 Q CB -0.472 28.142 28.738 -0.207 0.000 0.903 7 Q HN 0.665 nan 8.270 nan 0.000 0.433 8 Q N -0.417 119.292 119.800 -0.150 0.000 2.124 8 Q HA -0.115 4.225 4.340 0.000 0.000 0.202 8 Q C 1.846 177.708 176.000 -0.229 0.000 0.977 8 Q CA 0.891 56.579 55.803 -0.192 0.000 0.850 8 Q CB -0.027 28.567 28.738 -0.241 0.000 0.901 8 Q HN 0.320 nan 8.270 nan 0.000 0.429 9 F N -0.022 119.821 119.950 -0.177 0.000 2.134 9 F HA -0.248 4.280 4.527 0.000 0.000 0.299 9 F C 2.156 177.822 175.800 -0.223 0.000 1.097 9 F CA 0.609 58.495 58.000 -0.190 0.000 1.264 9 F CB -0.109 38.753 39.000 -0.231 0.000 1.001 9 F HN 0.166 nan 8.300 nan 0.000 0.479 10 L N 0.101 121.233 121.223 -0.151 0.000 2.083 10 L HA -0.120 4.220 4.340 0.000 0.000 0.209 10 L C 2.396 179.214 176.870 -0.087 0.000 1.083 10 L CA 1.757 56.489 54.840 -0.180 0.000 0.752 10 L CB -0.995 40.906 42.059 -0.264 0.000 0.899 10 L HN 0.068 nan 8.230 nan 0.000 0.433 11 A N -0.574 122.196 122.820 -0.083 0.000 1.898 11 A HA -0.204 4.117 4.320 0.000 0.000 0.216 11 A C 2.404 179.965 177.584 -0.037 0.000 1.181 11 A CA 1.670 53.673 52.037 -0.056 0.000 0.620 11 A CB -0.474 18.488 19.000 -0.063 0.000 0.819 11 A HN 0.449 nan 8.150 nan 0.000 0.442 12 R N -0.501 119.976 120.500 -0.038 0.000 2.073 12 R HA -0.048 4.292 4.340 0.000 0.000 0.234 12 R C 2.011 178.321 176.300 0.017 0.000 1.134 12 R CA 1.623 57.715 56.100 -0.013 0.000 0.952 12 R CB -0.532 29.762 30.300 -0.011 0.000 0.850 12 R HN 0.565 nan 8.270 nan 0.000 0.433 13 I N 1.248 121.833 120.570 0.024 0.000 2.163 13 I HA -0.314 3.856 4.170 0.000 0.000 0.243 13 I C 1.802 177.944 176.117 0.042 0.000 1.085 13 I CA 1.191 62.517 61.300 0.042 0.000 1.347 13 I CB -0.349 37.660 38.000 0.015 0.000 1.044 13 I HN 0.196 nan 8.210 nan 0.000 0.408 14 N N 0.239 118.941 118.700 0.004 0.000 2.188 14 N HA -0.131 4.610 4.740 0.000 0.000 0.184 14 N C 1.934 177.443 175.510 -0.002 0.000 1.018 14 N CA 2.030 55.075 53.050 -0.009 0.000 0.858 14 N CB -0.455 38.020 38.487 -0.020 0.000 0.989 14 N HN 0.472 nan 8.380 nan 0.000 0.426 15 T N -2.058 112.499 114.554 0.005 0.000 3.067 15 T HA 0.306 4.656 4.350 0.000 0.000 0.261 15 T C 0.852 175.574 174.700 0.036 0.000 1.110 15 T CA -0.028 62.077 62.100 0.009 0.000 1.113 15 T CB -0.091 68.777 68.868 -0.001 0.000 0.917 15 T HN 0.155 nan 8.240 nan 0.000 0.499 16 A N 1.750 124.615 122.820 0.075 0.000 2.477 16 A HA 0.498 4.818 4.320 0.000 0.000 0.246 16 A C 1.071 178.794 177.584 0.233 0.000 1.078 16 A CA -0.554 51.568 52.037 0.141 0.000 0.770 16 A CB 0.134 19.222 19.000 0.146 0.000 1.011 16 A HN 0.651 nan 8.150 nan 0.000 0.494 17 R N 0.974 121.594 120.500 0.200 0.000 2.521 17 R HA 0.212 4.552 4.340 0.000 0.000 0.289 17 R C -0.926 175.529 176.300 0.259 0.000 0.936 17 R CA -0.218 55.984 56.100 0.171 0.000 1.089 17 R CB 0.723 31.053 30.300 0.050 0.000 1.348 17 R HN 0.663 nan 8.270 nan 0.000 0.536 18 D N 0.306 120.848 120.400 0.236 0.000 2.481 18 D HA 0.280 4.920 4.640 0.000 0.000 0.244 18 D C 0.380 176.703 176.300 0.038 0.000 1.057 18 D CA -0.306 53.788 54.000 0.156 0.000 0.848 18 D CB 2.126 42.967 40.800 0.067 0.000 1.388 18 D HN -0.024 nan 8.370 nan 0.000 0.475 19 A N 1.218 124.081 122.820 0.072 0.000 1.917 19 A HA -0.236 4.084 4.320 0.000 0.000 0.219 19 A C 2.251 179.823 177.584 -0.020 0.000 1.182 19 A CA 2.062 54.106 52.037 0.011 0.000 0.633 19 A CB -0.961 18.122 19.000 0.139 0.000 0.819 19 A HN 0.818 nan 8.150 nan 0.000 0.448 20 C N -2.039 117.255 119.300 -0.010 0.000 2.440 20 C HA 0.058 4.518 4.460 0.000 0.000 0.278 20 C C 2.361 177.326 174.990 -0.040 0.000 1.295 20 C CA 0.738 59.747 59.018 -0.015 0.000 1.738 20 C CB -1.558 26.180 27.740 -0.004 0.000 1.987 20 C HN 0.313 nan 8.230 nan 0.000 0.492 21 V N 2.409 122.285 119.914 -0.063 0.000 2.343 21 V HA -0.112 4.009 4.120 0.000 0.000 0.247 21 V C 3.258 179.265 176.094 -0.144 0.000 1.051 21 V CA 2.256 64.512 62.300 -0.074 0.000 1.036 21 V CB -1.523 30.272 31.823 -0.047 0.000 0.654 21 V HN 0.694 nan 8.190 nan 0.000 0.451 22 A N 0.107 122.718 122.820 -0.349 0.000 1.883 22 A HA -0.289 4.031 4.320 0.000 0.000 0.217 22 A C 2.245 179.790 177.584 -0.065 0.000 1.186 22 A CA 2.405 54.118 52.037 -0.540 0.000 0.624 22 A CB -0.534 17.485 19.000 -1.636 0.000 0.822 22 A HN 0.453 nan 8.150 nan 0.000 0.444 23 K N 0.030 120.472 120.400 0.070 0.000 2.097 23 K HA -0.147 4.173 4.320 0.000 0.000 0.206 23 K C 1.375 177.995 176.600 0.032 0.000 1.049 23 K CA 1.725 58.053 56.287 0.068 0.000 0.933 23 K CB -0.355 32.119 32.500 -0.042 0.000 0.717 23 K HN 0.408 nan 8.250 nan 0.000 0.442 24 D N 0.002 120.410 120.400 0.013 0.000 2.178 24 D HA -0.125 4.516 4.640 0.000 0.000 0.201 24 D C 1.753 178.096 176.300 0.072 0.000 0.980 24 D CA 1.025 55.043 54.000 0.030 0.000 0.842 24 D CB -0.019 40.791 40.800 0.017 0.000 0.948 24 D HN 0.282 nan 8.370 nan 0.000 0.472 25 I N 0.419 121.031 120.570 0.071 0.000 2.286 25 I HA -0.216 3.955 4.170 0.000 0.000 0.245 25 I C 2.103 178.299 176.117 0.133 0.000 1.104 25 I CA 0.831 62.215 61.300 0.139 0.000 1.397 25 I CB -0.106 37.949 38.000 0.092 0.000 1.072 25 I HN -0.125 nan 8.210 nan 0.000 0.417 26 D N 0.848 121.315 120.400 0.111 0.000 2.116 26 D HA -0.167 4.473 4.640 0.000 0.000 0.193 26 D C 2.228 178.574 176.300 0.078 0.000 0.998 26 D CA 1.366 55.437 54.000 0.119 0.000 0.836 26 D CB -0.034 40.855 40.800 0.148 0.000 0.951 26 D HN 0.056 nan 8.370 nan 0.000 0.449 27 V N 0.784 120.738 119.914 0.068 0.000 2.358 27 V HA -0.194 3.926 4.120 0.000 0.000 0.246 27 V C 1.914 178.061 176.094 0.089 0.000 1.047 27 V CA 1.894 64.226 62.300 0.053 0.000 1.035 27 V CB -0.455 31.388 31.823 0.034 0.000 0.658 27 V HN 0.157 nan 8.190 nan 0.000 0.452 28 D N 0.010 120.499 120.400 0.149 0.000 2.144 28 D HA -0.131 4.509 4.640 0.000 0.000 0.199 28 D C 2.126 178.588 176.300 0.270 0.000 0.984 28 D CA 1.081 55.234 54.000 0.256 0.000 0.834 28 D CB -0.234 40.782 40.800 0.359 0.000 0.955 28 D HN 0.330 nan 8.370 nan 0.000 0.465 29 L N 0.084 121.357 121.223 0.083 0.000 2.046 29 L HA -0.152 4.188 4.340 0.000 0.000 0.208 29 L C 2.480 179.359 176.870 0.014 0.000 1.077 29 L CA 0.710 55.475 54.840 -0.125 0.000 0.747 29 L CB -0.248 41.712 42.059 -0.165 0.000 0.896 29 L HN 0.065 nan 8.230 nan 0.000 0.432 30 L N -1.291 119.941 121.223 0.014 0.000 2.072 30 L HA -0.200 4.140 4.340 0.000 0.000 0.205 30 L C 2.621 179.498 176.870 0.012 0.000 1.079 30 L CA 1.141 55.963 54.840 -0.029 0.000 0.752 30 L CB -0.297 41.749 42.059 -0.022 0.000 0.906 30 L HN 0.285 nan 8.230 nan 0.000 0.436 31 M N -0.653 118.990 119.600 0.071 0.000 2.117 31 M HA -0.189 4.292 4.480 0.000 0.000 0.262 31 M C 2.530 178.958 176.300 0.214 0.000 1.065 31 M CA 1.902 57.268 55.300 0.110 0.000 1.114 31 M CB -0.527 32.137 32.600 0.108 0.000 1.361 31 M HN 0.308 nan 8.290 nan 0.000 0.408 32 A N 0.256 123.234 122.820 0.264 0.000 1.933 32 A HA -0.191 4.129 4.320 0.000 0.000 0.218 32 A C 2.172 179.902 177.584 0.243 0.000 1.175 32 A CA 1.812 54.080 52.037 0.385 0.000 0.628 32 A CB -0.740 18.642 19.000 0.637 0.000 0.814 32 A HN 0.472 nan 8.150 nan 0.000 0.444 33 R N -1.182 119.213 120.500 -0.174 0.000 2.081 33 R HA -0.200 4.140 4.340 0.000 0.000 0.235 33 R C 2.303 178.583 176.300 -0.033 0.000 1.131 33 R CA 1.683 57.380 56.100 -0.671 0.000 0.960 33 R CB -0.517 29.194 30.300 -0.983 0.000 0.856 33 R HN 0.792 nan 8.270 nan 0.000 0.436 34 H N 0.530 119.588 119.070 -0.019 0.000 2.321 34 H HA -0.118 4.438 4.556 0.000 0.000 0.300 34 H C 0.975 176.452 175.328 0.248 0.000 1.087 34 H CA 2.019 58.154 56.048 0.144 0.000 1.319 34 H CB -0.013 29.835 29.762 0.142 0.000 1.379 34 H HN 0.260 nan 8.280 nan 0.000 0.501 35 D N 0.027 120.682 120.400 0.424 0.000 2.144 35 D HA -0.154 4.486 4.640 0.000 0.000 0.200 35 D C 2.091 178.487 176.300 0.161 0.000 0.978 35 D CA 0.957 55.169 54.000 0.354 0.000 0.833 35 D CB -0.829 40.212 40.800 0.401 0.000 0.961 35 D HN 0.438 nan 8.370 nan 0.000 0.470 36 Y N 0.936 121.313 120.300 0.129 0.000 2.128 36 Y HA -0.279 4.272 4.550 0.000 0.000 0.284 36 Y C 2.106 178.048 175.900 0.071 0.000 1.154 36 Y CA 1.269 59.444 58.100 0.124 0.000 1.149 36 Y CB -0.768 37.880 38.460 0.312 0.000 0.976 36 Y HN -0.045 nan 8.280 nan 0.000 0.505 37 F N 0.845 120.686 119.950 -0.182 0.000 2.095 37 F HA -0.042 4.485 4.527 -0.000 0.000 0.298 37 F C 2.367 177.895 175.800 -0.454 0.000 1.104 37 F CA 1.857 59.672 58.000 -0.308 0.000 1.232 37 F CB -1.076 37.883 39.000 -0.067 0.000 0.987 37 F HN 0.078 nan 8.300 nan 0.000 0.475 38 G N 0.476 108.819 108.800 -0.762 0.000 2.446 38 G HA2 -0.282 3.679 3.960 0.000 0.000 0.217 38 G HA3 -0.282 3.679 3.960 0.000 0.000 0.217 38 G C 1.897 176.359 174.900 -0.730 0.000 1.168 38 G CA 0.910 45.239 45.100 -1.284 0.000 0.771 38 G HN 0.364 nan 8.290 nan 0.000 0.551 39 R N 0.064 120.212 120.500 -0.586 0.000 2.081 39 R HA -0.042 4.298 4.340 0.000 0.000 0.235 39 R C 2.517 178.580 176.300 -0.394 0.000 1.131 39 R CA 1.297 57.051 56.100 -0.577 0.000 0.960 39 R CB -0.207 29.738 30.300 -0.592 0.000 0.856 39 R HN 0.291 nan 8.270 nan 0.000 0.436 40 E N 0.796 120.723 120.200 -0.454 0.000 2.107 40 E HA -0.153 4.197 4.350 0.000 0.000 0.191 40 E C 2.015 178.397 176.600 -0.363 0.000 0.982 40 E CA 0.663 56.837 56.400 -0.376 0.000 0.809 40 E CB -0.206 29.222 29.700 -0.454 0.000 0.756 40 E HN 0.159 nan 8.360 nan 0.000 0.459 41 L N 0.665 121.550 121.223 -0.563 0.000 2.046 41 L HA -0.136 4.204 4.340 0.000 0.000 0.208 41 L C 2.247 178.925 176.870 -0.320 0.000 1.077 41 L CA 1.600 56.127 54.840 -0.523 0.000 0.747 41 L CB -0.573 40.938 42.059 -0.913 0.000 0.896 41 L HN 0.053 nan 8.230 nan 0.000 0.432 42 C N -0.281 118.847 119.300 -0.287 0.000 2.440 42 C HA -0.104 4.356 4.460 0.000 0.000 0.278 42 C C 2.636 177.569 174.990 -0.095 0.000 1.295 42 C CA 0.749 59.691 59.018 -0.127 0.000 1.738 42 C CB -0.888 26.855 27.740 0.005 0.000 1.987 42 C HN 0.522 nan 8.230 nan 0.000 0.492 43 K N 0.901 121.232 120.400 -0.115 0.000 2.103 43 K HA -0.132 4.188 4.320 0.000 0.000 0.207 43 K C 2.106 178.665 176.600 -0.069 0.000 1.048 43 K CA 1.736 57.976 56.287 -0.078 0.000 0.930 43 K CB -0.212 32.236 32.500 -0.085 0.000 0.716 43 K HN 0.416 nan 8.250 nan 0.000 0.444 44 S N 1.059 116.702 115.700 -0.095 0.000 2.414 44 S HA 0.039 4.509 4.470 0.000 0.000 0.227 44 S C 1.740 176.309 174.600 -0.052 0.000 1.022 44 S CA 0.679 58.839 58.200 -0.066 0.000 0.958 44 S CB 0.020 63.175 63.200 -0.075 0.000 0.797 44 S HN 0.190 nan 8.310 nan 0.000 0.493 45 L N 1.304 122.464 121.223 -0.105 0.000 2.492 45 L HA 0.162 4.502 4.340 0.000 0.000 0.223 45 L C -0.050 176.820 176.870 0.001 0.000 1.132 45 L CA 0.032 54.778 54.840 -0.156 0.000 0.850 45 L CB -0.488 41.367 42.059 -0.341 0.000 0.966 45 L HN 0.250 nan 8.230 nan 0.000 0.454 46 N N 1.520 120.219 118.700 -0.002 0.000 2.738 46 N HA -0.176 4.564 4.740 0.000 0.000 0.249 46 N C -0.482 175.044 175.510 0.028 0.000 1.047 46 N CA 1.131 54.195 53.050 0.023 0.000 0.707 46 N CB -1.399 37.118 38.487 0.049 0.000 0.937 46 N HN 0.515 nan 8.380 nan 0.000 0.545 47 I N -3.443 117.131 120.570 0.005 0.000 2.892 47 I HA 0.464 4.634 4.170 0.000 0.000 0.306 47 I C 0.503 176.626 176.117 0.010 0.000 1.078 47 I CA -1.083 60.220 61.300 0.005 0.000 1.032 47 I CB 2.082 40.077 38.000 -0.008 0.000 1.229 47 I HN -0.081 nan 8.210 nan 0.000 0.435 48 E N 2.690 122.890 120.200 -0.001 0.000 2.465 48 E HA -0.066 4.284 4.350 0.000 0.000 0.260 48 E C -1.385 175.247 176.600 0.053 0.000 0.980 48 E CA -0.162 56.252 56.400 0.022 0.000 0.927 48 E CB 0.518 30.211 29.700 -0.012 0.000 0.934 48 E HN 0.572 nan 8.360 nan 0.000 0.459 49 Y N 5.217 125.513 120.300 -0.007 0.000 2.465 49 Y HA 0.160 4.710 4.550 -0.000 0.000 0.331 49 Y C -0.428 175.508 175.900 0.060 0.000 1.102 49 Y CA 0.225 58.337 58.100 0.020 0.000 1.358 49 Y CB 0.405 38.868 38.460 0.005 0.000 1.213 49 Y HN 0.460 nan 8.280 nan 0.000 0.525 50 R N 4.053 124.181 120.500 -0.619 0.000 2.867 50 R HA 0.451 4.791 4.340 0.000 0.000 0.268 50 R C -1.508 174.389 176.300 -0.672 0.000 1.014 50 R CA -1.412 54.372 56.100 -0.526 0.000 0.946 50 R CB 1.886 32.073 30.300 -0.189 0.000 1.208 50 R HN 0.691 nan 8.270 nan 0.000 0.477 51 N N 0.113 118.605 118.700 -0.347 0.000 2.324 51 N HA 0.144 4.884 4.740 0.000 0.000 0.285 51 N C -1.815 173.674 175.510 -0.035 0.000 1.076 51 N CA -0.356 52.623 53.050 -0.119 0.000 0.864 51 N CB 1.192 39.691 38.487 0.019 0.000 1.632 51 N HN 0.509 nan 8.380 nan 0.000 0.478 52 D N 0.889 121.283 120.400 -0.010 0.000 2.890 52 D HA -0.133 4.507 4.640 0.000 0.000 0.226 52 D C -0.756 175.538 176.300 -0.010 0.000 1.207 52 D CA 0.697 54.698 54.000 0.001 0.000 0.764 52 D CB -0.874 39.936 40.800 0.018 0.000 0.948 52 D HN 0.202 nan 8.370 nan 0.000 0.404 53 V N 1.144 121.048 119.914 -0.017 0.000 2.488 53 V HA 0.239 4.359 4.120 0.000 0.000 0.277 53 V C -1.660 174.407 176.094 -0.045 0.000 1.046 53 V CA -1.362 60.928 62.300 -0.018 0.000 0.986 53 V CB 1.183 33.015 31.823 0.016 0.000 0.989 53 V HN 0.081 nan 8.190 nan 0.000 0.475 54 P HA 0.076 nan 4.420 nan 0.000 0.267 54 P C 0.479 177.751 177.300 -0.048 0.000 1.205 54 P CA -0.022 63.075 63.100 -0.004 0.000 0.765 54 P CB 0.363 32.080 31.700 0.027 0.000 0.828 55 F N 3.678 123.549 119.950 -0.131 0.000 2.154 55 F HA -0.205 4.322 4.527 -0.000 0.000 0.301 55 F C 2.033 177.729 175.800 -0.172 0.000 1.087 55 F CA 1.354 59.242 58.000 -0.186 0.000 1.274 55 F CB -0.369 38.521 39.000 -0.183 0.000 1.009 55 F HN 0.258 nan 8.300 nan 0.000 0.485 56 I N 0.031 120.632 120.570 0.051 0.000 2.208 56 I HA -0.346 3.824 4.170 0.000 0.000 0.245 56 I C 1.862 177.899 176.117 -0.132 0.000 1.097 56 I CA 1.873 63.164 61.300 -0.015 0.000 1.363 56 I CB -0.398 37.613 38.000 0.018 0.000 1.051 56 I HN 0.041 nan 8.210 nan 0.000 0.413 57 D N 0.607 120.919 120.400 -0.148 0.000 2.144 57 D HA -0.158 4.482 4.640 0.000 0.000 0.199 57 D C 2.221 178.334 176.300 -0.311 0.000 0.984 57 D CA 1.422 55.321 54.000 -0.169 0.000 0.834 57 D CB -0.217 40.520 40.800 -0.106 0.000 0.955 57 D HN 0.433 nan 8.370 nan 0.000 0.465 58 I N 0.543 120.779 120.570 -0.556 0.000 2.226 58 I HA -0.232 3.938 4.170 0.000 0.000 0.245 58 I C 2.303 178.019 176.117 -0.668 0.000 1.100 58 I CA 0.812 61.554 61.300 -0.930 0.000 1.374 58 I CB -0.199 36.975 38.000 -1.376 0.000 1.057 58 I HN -0.035 nan 8.210 nan 0.000 0.413 59 I N 0.540 120.790 120.570 -0.533 0.000 2.226 59 I HA -0.280 3.890 4.170 0.000 0.000 0.245 59 I C 2.396 178.368 176.117 -0.242 0.000 1.100 59 I CA 1.367 62.467 61.300 -0.334 0.000 1.374 59 I CB -0.278 37.623 38.000 -0.164 0.000 1.057 59 I HN 0.197 nan 8.210 nan 0.000 0.413 60 L N 0.165 121.270 121.223 -0.197 0.000 2.201 60 L HA -0.198 4.142 4.340 0.000 0.000 0.212 60 L C 2.177 178.976 176.870 -0.118 0.000 1.105 60 L CA 1.061 55.824 54.840 -0.128 0.000 0.775 60 L CB -0.633 41.370 42.059 -0.092 0.000 0.913 60 L HN 0.313 nan 8.230 nan 0.000 0.440 61 D N 0.849 121.161 120.400 -0.147 0.000 2.137 61 D HA -0.149 4.491 4.640 0.000 0.000 0.202 61 D C 2.107 178.343 176.300 -0.106 0.000 0.970 61 D CA 1.218 55.173 54.000 -0.076 0.000 0.837 61 D CB 0.138 40.935 40.800 -0.005 0.000 0.981 61 D HN 0.455 nan 8.370 nan 0.000 0.475 62 I N -3.029 117.391 120.570 -0.250 0.000 2.584 62 I HA 0.174 4.344 4.170 0.000 0.000 0.255 62 I C 0.319 176.248 176.117 -0.312 0.000 1.145 62 I CA 0.523 61.561 61.300 -0.437 0.000 1.462 62 I CB 0.174 37.611 38.000 -0.939 0.000 1.102 62 I HN -0.252 nan 8.210 nan 0.000 0.433 63 R N 1.924 122.294 120.500 -0.217 0.000 2.494 63 R HA 0.341 4.681 4.340 0.000 0.000 0.284 63 R C -2.095 174.155 176.300 -0.083 0.000 1.525 63 R CA -1.909 54.119 56.100 -0.120 0.000 1.460 63 R CB 0.562 30.796 30.300 -0.109 0.000 1.134 63 R HN 0.160 nan 8.270 nan 0.000 0.592 64 P HA -0.132 nan 4.420 nan 0.000 0.230 64 P C 0.926 178.208 177.300 -0.029 0.000 1.158 64 P CA 0.753 63.830 63.100 -0.040 0.000 0.769 64 P CB 0.288 31.976 31.700 -0.020 0.000 0.807 65 E N -0.096 120.088 120.200 -0.026 0.000 2.265 65 E HA -0.051 4.299 4.350 0.000 0.000 0.196 65 E C 0.378 176.963 176.600 -0.025 0.000 0.996 65 E CA 0.376 56.764 56.400 -0.020 0.000 0.832 65 E CB -0.559 29.132 29.700 -0.015 0.000 0.756 65 E HN -0.008 nan 8.360 nan 0.000 0.491 66 V N 2.758 122.651 119.914 -0.035 0.000 2.740 66 V HA -0.051 4.069 4.120 0.000 0.000 0.303 66 V C 0.176 176.252 176.094 -0.031 0.000 1.054 66 V CA 0.238 62.516 62.300 -0.036 0.000 1.106 66 V CB 1.051 32.845 31.823 -0.048 0.000 0.957 66 V HN 0.211 nan 8.190 nan 0.000 0.486 67 D N 7.017 127.401 120.400 -0.027 0.000 2.339 67 D HA 0.231 4.871 4.640 0.000 0.000 0.241 67 D C -1.255 175.029 176.300 -0.027 0.000 1.183 67 D CA -2.147 51.838 54.000 -0.024 0.000 0.859 67 D CB 1.706 42.494 40.800 -0.021 0.000 1.067 67 D HN 0.248 nan 8.370 nan 0.000 0.484 68 P HA -0.073 nan 4.420 nan 0.000 0.226 68 P C 1.493 178.776 177.300 -0.028 0.000 1.153 68 P CA 0.543 63.626 63.100 -0.029 0.000 0.777 68 P CB 0.408 32.091 31.700 -0.029 0.000 0.794 69 L N -0.375 120.833 121.223 -0.026 0.000 2.240 69 L HA -0.035 4.305 4.340 0.000 0.000 0.211 69 L C 2.412 179.265 176.870 -0.029 0.000 1.106 69 L CA 1.898 56.722 54.840 -0.027 0.000 0.793 69 L CB -1.062 40.984 42.059 -0.022 0.000 0.927 69 L HN 0.151 nan 8.230 nan 0.000 0.446 70 T N -3.481 111.057 114.554 -0.027 0.000 3.019 70 T HA 0.146 4.496 4.350 0.000 0.000 0.247 70 T C 0.728 175.411 174.700 -0.029 0.000 0.992 70 T CA -0.367 61.717 62.100 -0.027 0.000 1.036 70 T CB -0.122 68.732 68.868 -0.024 0.000 1.063 70 T HN -0.073 nan 8.240 nan 0.000 0.476 71 I N 3.757 124.311 120.570 -0.027 0.000 2.906 71 I HA 0.100 4.270 4.170 0.000 0.000 0.302 71 I C -0.148 175.953 176.117 -0.027 0.000 1.220 71 I CA -0.547 60.738 61.300 -0.025 0.000 1.441 71 I CB 0.220 38.207 38.000 -0.021 0.000 1.336 71 I HN 0.173 nan 8.210 nan 0.000 0.565 72 D N 7.394 127.775 120.400 -0.031 0.000 2.517 72 D HA 0.401 5.041 4.640 0.000 0.000 0.220 72 D C -0.533 175.740 176.300 -0.045 0.000 1.158 72 D CA -0.040 53.935 54.000 -0.041 0.000 0.992 72 D CB -0.111 40.661 40.800 -0.047 0.000 1.058 72 D HN 0.622 nan 8.370 nan 0.000 0.516 73 A N 4.303 127.105 122.820 -0.030 0.000 2.306 73 A HA 0.614 4.934 4.320 0.000 0.000 0.314 73 A C -2.287 175.252 177.584 -0.076 0.000 1.164 73 A CA -1.305 50.725 52.037 -0.011 0.000 0.822 73 A CB 0.695 19.749 19.000 0.089 0.000 1.130 73 A HN 0.392 nan 8.150 nan 0.000 0.496 74 P HA 0.033 nan 4.420 nan 0.000 0.269 74 P C -0.741 176.511 177.300 -0.080 0.000 1.209 74 P CA 0.235 63.196 63.100 -0.232 0.000 0.776 74 P CB 0.456 31.858 31.700 -0.497 0.000 0.876 75 H N 2.900 121.889 119.070 -0.136 0.000 2.483 75 H HA 0.373 4.929 4.556 0.000 0.000 0.224 75 H C 0.052 175.338 175.328 -0.070 0.000 1.690 75 H CA -0.683 55.321 56.048 -0.073 0.000 1.217 75 H CB -1.500 28.234 29.762 -0.047 0.000 1.619 75 H HN 0.252 nan 8.280 nan 0.000 0.528 76 I N -0.754 119.722 120.570 -0.156 0.000 2.648 76 I HA 0.554 4.724 4.170 0.000 0.000 0.304 76 I C -0.368 175.655 176.117 -0.157 0.000 1.009 76 I CA -0.974 60.197 61.300 -0.216 0.000 1.114 76 I CB 2.433 40.192 38.000 -0.402 0.000 1.293 76 I HN 0.216 nan 8.210 nan 0.000 0.449 77 T N 1.361 115.836 114.554 -0.131 0.000 3.327 77 T HA 0.484 4.834 4.350 0.000 0.000 0.373 77 T C -2.518 172.174 174.700 -0.013 0.000 1.589 77 T CA -1.629 60.431 62.100 -0.067 0.000 1.497 77 T CB 0.349 69.182 68.868 -0.058 0.000 1.032 77 T HN 0.497 nan 8.240 nan 0.000 0.640 78 P HA 0.264 nan 4.420 nan 0.000 0.272 78 P C 0.253 177.549 177.300 -0.007 0.000 1.230 78 P CA -0.181 62.946 63.100 0.045 0.000 0.788 78 P CB 1.009 32.692 31.700 -0.028 0.000 0.949 79 D N -0.102 120.245 120.400 -0.088 0.000 2.149 79 D HA -0.093 4.547 4.640 0.000 0.000 0.198 79 D C 0.851 176.990 176.300 -0.267 0.000 0.990 79 D CA 1.831 55.641 54.000 -0.317 0.000 0.839 79 D CB 0.109 40.334 40.800 -0.958 0.000 0.948 79 D HN 0.381 nan 8.370 nan 0.000 0.460 80 N N -1.961 116.648 118.700 -0.151 0.000 3.339 80 N HA 0.201 4.942 4.740 0.000 0.000 0.275 80 N C -1.803 173.801 175.510 0.156 0.000 1.514 80 N CA -0.566 52.476 53.050 -0.015 0.000 0.879 80 N CB 1.244 39.697 38.487 -0.056 0.000 1.557 80 N HN 0.002 nan 8.380 nan 0.000 0.524 81 Y N -1.170 119.130 120.300 -0.000 0.000 2.641 81 Y HA 0.711 5.261 4.550 -0.000 0.000 0.333 81 Y C -2.037 173.946 175.900 0.139 0.000 1.174 81 Y CA -1.042 57.094 58.100 0.059 0.000 1.057 81 Y CB 1.200 39.650 38.460 -0.016 0.000 1.322 81 Y HN 0.390 nan 8.280 nan 0.000 0.457 82 L N 2.978 124.399 121.223 0.330 0.000 2.464 82 L HA 0.438 4.778 4.340 0.000 0.000 0.266 82 L C -2.029 175.161 176.870 0.533 0.000 0.965 82 L CA -0.919 54.110 54.840 0.314 0.000 0.833 82 L CB 2.538 44.802 42.059 0.341 0.000 1.296 82 L HN 0.896 nan 8.230 nan 0.000 0.405 83 Y N 5.809 126.284 120.300 0.293 0.000 2.345 83 Y HA 0.656 5.206 4.550 0.000 0.000 0.331 83 Y C -0.956 175.069 175.900 0.209 0.000 0.959 83 Y CA -0.887 57.363 58.100 0.250 0.000 1.204 83 Y CB 0.799 39.377 38.460 0.196 0.000 1.135 83 Y HN 0.308 nan 8.280 nan 0.000 0.477 84 I N 5.352 125.893 120.570 -0.049 0.000 2.569 84 I HA 0.224 4.394 4.170 0.000 0.000 0.290 84 I C -0.526 175.498 176.117 -0.155 0.000 1.088 84 I CA -1.220 60.028 61.300 -0.086 0.000 1.047 84 I CB 2.017 40.066 38.000 0.082 0.000 1.237 84 I HN 0.582 nan 8.210 nan 0.000 0.421 85 N N 3.817 122.397 118.700 -0.200 0.000 2.716 85 N HA -0.254 4.486 4.740 0.000 0.000 0.250 85 N C 0.351 175.763 175.510 -0.163 0.000 1.033 85 N CA 1.176 54.143 53.050 -0.139 0.000 0.727 85 N CB -1.220 37.240 38.487 -0.045 0.000 0.950 85 N HN 0.923 nan 8.380 nan 0.000 0.541 86 N N -2.010 116.476 118.700 -0.357 0.000 2.693 86 N HA -0.203 4.538 4.740 0.000 0.000 0.249 86 N C -1.302 174.192 175.510 -0.027 0.000 1.119 86 N CA 1.197 54.131 53.050 -0.193 0.000 0.717 86 N CB -0.697 37.793 38.487 0.004 0.000 1.071 86 N HN 0.306 nan 8.380 nan 0.000 0.555 87 V N 0.919 120.781 119.914 -0.086 0.000 2.448 87 V HA 0.476 4.596 4.120 0.000 0.000 0.295 87 V C 0.142 176.251 176.094 0.025 0.000 1.025 87 V CA -0.951 61.309 62.300 -0.068 0.000 0.859 87 V CB 1.665 33.353 31.823 -0.225 0.000 0.988 87 V HN 0.198 nan 8.190 nan 0.000 0.431 88 L N 6.423 127.695 121.223 0.083 0.000 2.261 88 L HA 0.485 4.825 4.340 0.000 0.000 0.289 88 L C -0.968 175.888 176.870 -0.023 0.000 1.059 88 L CA 0.144 55.088 54.840 0.174 0.000 0.816 88 L CB 0.196 42.336 42.059 0.135 0.000 1.191 88 L HN 0.529 nan 8.230 nan 0.000 0.431 89 Y N 5.934 126.404 120.300 0.284 0.000 2.341 89 Y HA 0.451 5.001 4.550 0.000 0.000 0.340 89 Y C 0.122 176.154 175.900 0.220 0.000 0.997 89 Y CA -0.708 57.548 58.100 0.260 0.000 1.149 89 Y CB 0.926 39.594 38.460 0.346 0.000 1.171 89 Y HN 0.326 nan 8.280 nan 0.000 0.494 90 I N 5.822 126.564 120.570 0.286 0.000 2.321 90 I HA 0.319 4.490 4.170 0.000 0.000 0.291 90 I C -0.195 176.038 176.117 0.193 0.000 0.998 90 I CA -0.936 60.500 61.300 0.226 0.000 1.227 90 I CB 0.952 39.073 38.000 0.201 0.000 1.368 90 I HN 0.548 nan 8.210 nan 0.000 0.466 91 I N 5.498 126.146 120.570 0.130 0.000 2.404 91 I HA 0.316 4.486 4.170 0.000 0.000 0.293 91 I C -0.474 175.633 176.117 -0.016 0.000 0.992 91 I CA -0.421 60.892 61.300 0.021 0.000 1.149 91 I CB 2.086 40.058 38.000 -0.045 0.000 1.315 91 I HN 0.473 nan 8.210 nan 0.000 0.446 92 D N 3.837 124.237 120.400 0.001 0.000 2.498 92 D HA 0.445 5.085 4.640 0.000 0.000 0.247 92 D C -1.306 175.001 176.300 0.011 0.000 1.070 92 D CA -0.323 53.639 54.000 -0.064 0.000 0.842 92 D CB 1.307 42.135 40.800 0.048 0.000 1.361 92 D HN 0.152 nan 8.370 nan 0.000 0.484 93 Y N 1.796 122.168 120.300 0.119 0.000 2.301 93 Y HA 0.525 5.075 4.550 -0.000 0.000 0.325 93 Y C 0.407 176.428 175.900 0.201 0.000 1.203 93 Y CA -0.553 57.605 58.100 0.097 0.000 1.255 93 Y CB 0.700 39.051 38.460 -0.182 0.000 1.232 93 Y HN -0.035 nan 8.280 nan 0.000 0.501 94 K N 1.615 122.248 120.400 0.388 0.000 2.498 94 K HA 0.613 4.933 4.320 0.000 0.000 0.254 94 K C -1.736 174.907 176.600 0.071 0.000 0.933 94 K CA -0.882 55.554 56.287 0.250 0.000 0.806 94 K CB 2.918 35.504 32.500 0.143 0.000 1.301 94 K HN 0.414 nan 8.250 nan 0.000 0.432 95 V N 1.185 121.092 119.914 -0.011 0.000 2.376 95 V HA 0.560 4.680 4.120 0.000 0.000 0.287 95 V C -0.385 175.609 176.094 -0.167 0.000 1.015 95 V CA -0.538 61.615 62.300 -0.244 0.000 0.834 95 V CB 1.364 32.951 31.823 -0.393 0.000 1.001 95 V HN 0.806 nan 8.190 nan 0.000 0.428 96 S N 2.644 118.259 115.700 -0.142 0.000 2.552 96 S HA 0.380 4.850 4.470 0.000 0.000 0.272 96 S C 0.446 175.009 174.600 -0.062 0.000 1.150 96 S CA 0.077 58.223 58.200 -0.090 0.000 0.849 96 S CB 2.147 65.319 63.200 -0.048 0.000 1.113 96 S HN 1.036 nan 8.310 nan 0.000 0.458 97 V N 1.366 121.249 119.914 -0.051 0.000 3.380 97 V HA 0.342 4.462 4.120 0.000 0.000 0.268 97 V C 0.751 176.828 176.094 -0.029 0.000 1.168 97 V CA 1.212 63.495 62.300 -0.028 0.000 1.156 97 V CB -0.493 31.314 31.823 -0.025 0.000 0.785 97 V HN 0.739 nan 8.190 nan 0.000 0.487 98 S N 1.253 116.932 115.700 -0.035 0.000 2.599 98 S HA 0.456 4.926 4.470 0.000 0.000 0.294 98 S C 0.543 175.117 174.600 -0.042 0.000 1.094 98 S CA -0.155 58.020 58.200 -0.042 0.000 0.931 98 S CB 1.767 64.945 63.200 -0.038 0.000 1.093 98 S HN 0.540 nan 8.310 nan 0.000 0.488 99 N N 1.835 120.503 118.700 -0.055 0.000 2.398 99 N HA 0.055 4.795 4.740 0.000 0.000 0.188 99 N C 0.831 176.317 175.510 -0.039 0.000 1.122 99 N CA 0.230 53.250 53.050 -0.051 0.000 0.866 99 N CB -0.305 38.137 38.487 -0.075 0.000 0.970 99 N HN 0.761 nan 8.380 nan 0.000 0.462 100 E N 0.728 120.907 120.200 -0.035 0.000 2.038 100 E HA -0.191 4.160 4.350 0.000 0.000 0.195 100 E C 1.556 178.142 176.600 -0.024 0.000 1.000 100 E CA 2.092 58.474 56.400 -0.029 0.000 0.803 100 E CB -0.031 29.652 29.700 -0.028 0.000 0.750 100 E HN 0.627 nan 8.360 nan 0.000 0.448 101 S N 0.266 115.953 115.700 -0.023 0.000 2.419 101 S HA -0.088 4.382 4.470 0.000 0.000 0.233 101 S C 2.095 176.682 174.600 -0.022 0.000 1.016 101 S CA 1.197 59.383 58.200 -0.023 0.000 0.974 101 S CB -0.023 63.167 63.200 -0.017 0.000 0.786 101 S HN 0.001 nan 8.310 nan 0.000 0.492 102 S N 1.372 117.066 115.700 -0.011 0.000 2.371 102 S HA 0.047 4.517 4.470 0.000 0.000 0.224 102 S C 1.941 176.552 174.600 0.019 0.000 1.029 102 S CA 1.004 59.205 58.200 0.003 0.000 0.978 102 S CB -0.485 62.719 63.200 0.007 0.000 0.833 102 S HN 0.426 nan 8.310 nan 0.000 0.466 103 V N 2.209 122.124 119.914 0.002 0.000 2.407 103 V HA -0.143 3.977 4.120 0.000 0.000 0.248 103 V C 2.034 178.159 176.094 0.052 0.000 1.055 103 V CA 1.435 63.748 62.300 0.021 0.000 1.049 103 V CB -0.652 31.161 31.823 -0.016 0.000 0.662 103 V HN 0.437 nan 8.190 nan 0.000 0.455 104 I N -0.177 120.396 120.570 0.005 0.000 2.202 104 I HA -0.215 3.955 4.170 0.000 0.000 0.242 104 I C 2.545 178.628 176.117 -0.057 0.000 1.091 104 I CA 1.837 63.129 61.300 -0.014 0.000 1.368 104 I CB -0.636 37.347 38.000 -0.029 0.000 1.058 104 I HN 0.288 nan 8.210 nan 0.000 0.410 105 T N -0.124 114.357 114.554 -0.123 0.000 2.746 105 T HA -0.240 4.110 4.350 0.000 0.000 0.267 105 T C 1.762 176.267 174.700 -0.325 0.000 1.039 105 T CA 1.454 63.345 62.100 -0.348 0.000 1.142 105 T CB -0.446 68.180 68.868 -0.404 0.000 0.866 105 T HN 0.353 nan 8.240 nan 0.000 0.444 106 Y N 2.292 122.484 120.300 -0.180 0.000 2.114 106 Y HA -0.203 4.347 4.550 0.000 0.000 0.284 106 Y C 2.121 178.044 175.900 0.039 0.000 1.143 106 Y CA 1.668 59.736 58.100 -0.053 0.000 1.135 106 Y CB -0.333 38.107 38.460 -0.033 0.000 0.980 106 Y HN 0.114 nan 8.280 nan 0.000 0.499 107 D N 0.236 120.730 120.400 0.156 0.000 2.117 107 D HA -0.193 4.447 4.640 0.000 0.000 0.197 107 D C 2.064 178.400 176.300 0.060 0.000 0.987 107 D CA 1.507 55.586 54.000 0.132 0.000 0.829 107 D CB -0.327 40.549 40.800 0.128 0.000 0.961 107 D HN 0.387 nan 8.370 nan 0.000 0.460 108 K N -0.396 120.020 120.400 0.026 0.000 2.001 108 K HA -0.160 4.160 4.320 0.000 0.000 0.208 108 K C 2.123 178.801 176.600 0.129 0.000 1.048 108 K CA 0.942 57.264 56.287 0.058 0.000 0.932 108 K CB -0.101 32.428 32.500 0.049 0.000 0.715 108 K HN 0.062 nan 8.250 nan 0.000 0.437 109 Y N -0.248 119.990 120.300 -0.102 0.000 2.200 109 Y HA -0.220 4.330 4.550 -0.000 0.000 0.290 109 Y C 2.311 178.100 175.900 -0.185 0.000 1.137 109 Y CA 0.762 58.778 58.100 -0.140 0.000 1.163 109 Y CB -1.183 37.215 38.460 -0.103 0.000 0.988 109 Y HN 0.215 nan 8.280 nan 0.000 0.518 110 Y N 1.000 121.169 120.300 -0.219 0.000 2.114 110 Y HA -0.252 4.298 4.550 0.000 0.000 0.284 110 Y C 2.581 178.394 175.900 -0.145 0.000 1.143 110 Y CA 2.251 60.181 58.100 -0.284 0.000 1.135 110 Y CB -0.434 37.727 38.460 -0.498 0.000 0.980 110 Y HN 0.213 nan 8.280 nan 0.000 0.499 111 E N 0.016 120.183 120.200 -0.055 0.000 2.058 111 E HA -0.212 4.138 4.350 0.000 0.000 0.194 111 E C 1.978 178.470 176.600 -0.180 0.000 0.997 111 E CA 1.597 57.936 56.400 -0.102 0.000 0.801 111 E CB -0.329 29.379 29.700 0.013 0.000 0.746 111 E HN 0.577 nan 8.360 nan 0.000 0.450 112 L N 0.398 121.525 121.223 -0.159 0.000 2.552 112 L HA -0.021 4.319 4.340 0.000 0.000 0.227 112 L C 2.126 178.805 176.870 -0.318 0.000 1.146 112 L CA 1.113 55.830 54.840 -0.206 0.000 0.858 112 L CB -0.078 41.874 42.059 -0.179 0.000 0.969 112 L HN 0.255 nan 8.230 nan 0.000 0.451 113 T N -5.439 108.906 114.554 -0.348 0.000 3.069 113 T HA 0.102 4.452 4.350 0.000 0.000 0.252 113 T C 1.863 176.379 174.700 -0.306 0.000 1.053 113 T CA -0.458 61.412 62.100 -0.384 0.000 0.964 113 T CB 0.150 68.814 68.868 -0.339 0.000 1.005 113 T HN 0.023 nan 8.240 nan 0.000 0.532 114 R N 2.059 122.361 120.500 -0.331 0.000 2.073 114 R HA -0.027 4.313 4.340 0.000 0.000 0.234 114 R C 2.092 178.286 176.300 -0.177 0.000 1.134 114 R CA 1.719 57.649 56.100 -0.283 0.000 0.952 114 R CB -1.057 29.068 30.300 -0.292 0.000 0.850 114 R HN 0.497 nan 8.270 nan 0.000 0.433 115 D N 0.494 120.798 120.400 -0.161 0.000 2.097 115 D HA -0.133 4.507 4.640 0.000 0.000 0.195 115 D C 1.774 178.015 176.300 -0.098 0.000 0.989 115 D CA 0.700 54.633 54.000 -0.113 0.000 0.827 115 D CB -0.112 40.626 40.800 -0.103 0.000 0.966 115 D HN 0.086 nan 8.370 nan 0.000 0.456 116 I N -0.062 120.436 120.570 -0.120 0.000 2.394 116 I HA -0.157 4.013 4.170 0.000 0.000 0.251 116 I C 2.254 178.343 176.117 -0.046 0.000 1.136 116 I CA 1.018 62.272 61.300 -0.077 0.000 1.425 116 I CB -0.673 37.278 38.000 -0.083 0.000 1.079 116 I HN -0.006 nan 8.210 nan 0.000 0.425 117 S N 0.274 115.934 115.700 -0.066 0.000 2.359 117 S HA -0.239 4.231 4.470 0.000 0.000 0.224 117 S C 1.865 176.447 174.600 -0.030 0.000 1.035 117 S CA 2.039 60.215 58.200 -0.039 0.000 1.018 117 S CB -0.479 62.684 63.200 -0.062 0.000 0.876 117 S HN 0.531 nan 8.310 nan 0.000 0.448 118 D N 0.687 121.060 120.400 -0.045 0.000 2.117 118 D HA -0.049 4.591 4.640 0.000 0.000 0.197 118 D C 2.322 178.608 176.300 -0.024 0.000 0.987 118 D CA 0.927 54.908 54.000 -0.031 0.000 0.829 118 D CB -0.333 40.444 40.800 -0.038 0.000 0.961 118 D HN 0.432 nan 8.370 nan 0.000 0.460 119 R N 0.008 120.491 120.500 -0.029 0.000 2.081 119 R HA -0.007 4.333 4.340 0.000 0.000 0.235 119 R C 2.353 178.644 176.300 -0.015 0.000 1.131 119 R CA 0.689 56.776 56.100 -0.023 0.000 0.960 119 R CB -0.248 30.036 30.300 -0.027 0.000 0.856 119 R HN 0.215 nan 8.270 nan 0.000 0.436 120 L N 0.113 121.328 121.223 -0.013 0.000 2.492 120 L HA 0.069 4.409 4.340 0.000 0.000 0.223 120 L C 0.632 177.504 176.870 0.004 0.000 1.132 120 L CA 0.048 54.883 54.840 -0.008 0.000 0.850 120 L CB 0.083 42.134 42.059 -0.014 0.000 0.966 120 L HN 0.072 nan 8.230 nan 0.000 0.454 121 S N 0.612 116.314 115.700 0.004 0.000 3.631 121 S HA -0.157 4.313 4.470 0.000 0.000 0.366 121 S C -0.023 174.595 174.600 0.031 0.000 0.993 121 S CA 0.442 58.650 58.200 0.014 0.000 1.167 121 S CB -1.179 62.031 63.200 0.016 0.000 0.909 121 S HN 0.318 nan 8.310 nan 0.000 0.478 122 I N 1.735 122.324 120.570 0.032 0.000 2.466 122 I HA 0.359 4.529 4.170 0.000 0.000 0.289 122 I C -2.297 173.843 176.117 0.038 0.000 1.026 122 I CA -2.443 58.892 61.300 0.059 0.000 1.078 122 I CB 2.224 40.272 38.000 0.079 0.000 1.249 122 I HN -0.085 nan 8.210 nan 0.000 0.429 123 P HA 0.215 nan 4.420 nan 0.000 0.268 123 P C -0.747 176.553 177.300 -0.000 0.000 1.204 123 P CA 0.230 63.338 63.100 0.014 0.000 0.768 123 P CB 0.640 32.344 31.700 0.007 0.000 0.842 124 I N 2.792 123.366 120.570 0.006 0.000 2.382 124 I HA 0.243 4.413 4.170 0.000 0.000 0.285 124 I C 0.562 176.705 176.117 0.043 0.000 1.007 124 I CA -0.624 60.687 61.300 0.019 0.000 1.142 124 I CB 1.514 39.538 38.000 0.040 0.000 1.289 124 I HN 0.121 nan 8.210 nan 0.000 0.453 125 E N 6.317 126.525 120.200 0.013 0.000 2.197 125 E HA 0.421 4.771 4.350 0.000 0.000 0.281 125 E C -0.621 176.105 176.600 0.210 0.000 0.995 125 E CA -0.715 55.756 56.400 0.119 0.000 0.808 125 E CB 2.413 32.150 29.700 0.062 0.000 1.093 125 E HN 0.336 nan 8.360 nan 0.000 0.394 126 I N 3.499 124.226 120.570 0.262 0.000 2.331 126 I HA 0.209 4.379 4.170 0.000 0.000 0.292 126 I C 0.008 176.313 176.117 0.314 0.000 0.998 126 I CA -0.732 60.718 61.300 0.251 0.000 1.267 126 I CB 1.089 39.139 38.000 0.083 0.000 1.386 126 I HN 0.087 nan 8.210 nan 0.000 0.476 127 V N 7.093 127.136 119.914 0.215 0.000 2.349 127 V HA 0.385 4.505 4.120 0.000 0.000 0.284 127 V C 0.011 176.135 176.094 0.049 0.000 1.014 127 V CA -0.586 61.765 62.300 0.084 0.000 0.826 127 V CB 1.954 33.670 31.823 -0.177 0.000 1.009 127 V HN 0.350 nan 8.190 nan 0.000 0.431 128 I N 6.051 126.680 120.570 0.099 0.000 2.304 128 I HA 0.432 4.602 4.170 0.000 0.000 0.291 128 I C 0.053 176.217 176.117 0.077 0.000 1.018 128 I CA -0.621 60.734 61.300 0.092 0.000 1.260 128 I CB 1.309 39.372 38.000 0.106 0.000 1.390 128 I HN 0.451 nan 8.210 nan 0.000 0.475 129 I N 6.782 127.414 120.570 0.103 0.000 2.306 129 I HA 0.376 4.546 4.170 0.000 0.000 0.288 129 I C 0.399 176.689 176.117 0.288 0.000 1.036 129 I CA -0.515 60.884 61.300 0.164 0.000 1.221 129 I CB 0.834 38.913 38.000 0.132 0.000 1.385 129 I HN 0.509 nan 8.210 nan 0.000 0.472 130 R N 7.110 127.733 120.500 0.204 0.000 2.562 130 R HA 0.663 5.003 4.340 0.000 0.000 0.298 130 R C -1.399 174.887 176.300 -0.024 0.000 0.961 130 R CA -0.644 55.524 56.100 0.114 0.000 0.881 130 R CB 2.102 32.464 30.300 0.104 0.000 1.159 130 R HN 0.672 nan 8.270 nan 0.000 0.450 131 I N 3.152 123.523 120.570 -0.331 0.000 2.404 131 I HA 0.224 4.394 4.170 0.000 0.000 0.293 131 I C -0.828 175.154 176.117 -0.225 0.000 0.992 131 I CA -0.730 60.332 61.300 -0.398 0.000 1.149 131 I CB 1.579 39.086 38.000 -0.822 0.000 1.315 131 I HN 0.694 nan 8.210 nan 0.000 0.446 132 D N 9.478 129.824 120.400 -0.090 0.000 2.325 132 D HA 0.180 4.820 4.640 0.000 0.000 0.251 132 D C -1.831 174.458 176.300 -0.018 0.000 1.196 132 D CA -1.879 52.108 54.000 -0.021 0.000 0.866 132 D CB 1.794 42.643 40.800 0.082 0.000 1.101 132 D HN 0.331 nan 8.370 nan 0.000 0.476 133 P HA -0.072 nan 4.420 nan 0.000 0.233 133 P C 1.293 178.670 177.300 0.127 0.000 1.167 133 P CA 0.264 63.375 63.100 0.019 0.000 0.770 133 P CB 0.650 32.177 31.700 -0.288 0.000 0.837 134 V N 0.789 120.733 119.914 0.050 0.000 2.436 134 V HA -0.094 4.026 4.120 0.000 0.000 0.240 134 V C 2.754 178.865 176.094 0.030 0.000 1.040 134 V CA 2.184 64.504 62.300 0.033 0.000 1.052 134 V CB -1.302 30.527 31.823 0.011 0.000 0.707 134 V HN 0.237 nan 8.190 nan 0.000 0.469 135 S N -0.337 115.380 115.700 0.029 0.000 2.461 135 S HA -0.059 4.411 4.470 0.000 0.000 0.228 135 S C 1.274 175.880 174.600 0.009 0.000 1.005 135 S CA 0.592 58.804 58.200 0.019 0.000 0.942 135 S CB -0.202 63.017 63.200 0.032 0.000 0.776 135 S HN 0.522 nan 8.310 nan 0.000 0.514 136 R N 0.580 121.092 120.500 0.021 0.000 3.989 136 R HA -0.105 4.235 4.340 0.000 0.000 0.377 136 R C -1.355 174.910 176.300 -0.059 0.000 1.158 136 R CA 1.039 57.142 56.100 0.004 0.000 1.035 136 R CB -2.144 28.152 30.300 -0.006 0.000 1.557 136 R HN 0.484 nan 8.270 nan 0.000 0.551 137 D N 0.571 120.910 120.400 -0.101 0.000 2.341 137 D HA 0.193 4.833 4.640 0.000 0.000 0.245 137 D C 0.063 176.120 176.300 -0.405 0.000 1.106 137 D CA -0.162 53.702 54.000 -0.228 0.000 0.905 137 D CB 0.823 41.471 40.800 -0.252 0.000 1.202 137 D HN -0.130 nan 8.370 nan 0.000 0.426 138 L N 3.131 124.143 121.223 -0.352 0.000 2.292 138 L HA 0.180 4.520 4.340 0.000 0.000 0.284 138 L C -0.254 176.372 176.870 -0.406 0.000 1.065 138 L CA -0.164 54.520 54.840 -0.259 0.000 0.806 138 L CB 0.589 42.623 42.059 -0.041 0.000 1.175 138 L HN 0.272 nan 8.230 nan 0.000 0.431 139 H N 6.095 125.193 119.070 0.048 0.000 2.589 139 H HA 0.509 5.065 4.556 0.000 0.000 0.335 139 H C -0.781 174.582 175.328 0.058 0.000 1.019 139 H CA -0.400 55.673 56.048 0.041 0.000 1.213 139 H CB 1.690 31.460 29.762 0.013 0.000 1.472 139 H HN 0.435 nan 8.280 nan 0.000 0.508 140 I N 3.480 124.156 120.570 0.177 0.000 2.439 140 I HA 0.040 4.210 4.170 0.000 0.000 0.285 140 I C 1.337 177.523 176.117 0.116 0.000 1.021 140 I CA -0.713 60.670 61.300 0.137 0.000 1.091 140 I CB 1.737 39.838 38.000 0.168 0.000 1.242 140 I HN 0.574 nan 8.210 nan 0.000 0.439 141 N N 3.150 121.896 118.700 0.077 0.000 2.166 141 N HA -0.134 4.606 4.740 0.000 0.000 0.186 141 N C 0.902 176.459 175.510 0.079 0.000 1.019 141 N CA 0.624 53.694 53.050 0.032 0.000 0.856 141 N CB 0.051 38.506 38.487 -0.052 0.000 0.993 141 N HN 0.478 nan 8.380 nan 0.000 0.426 142 S N 0.986 116.773 115.700 0.146 0.000 2.405 142 S HA 0.073 4.543 4.470 0.000 0.000 0.291 142 S C 0.556 175.296 174.600 0.233 0.000 1.137 142 S CA -0.677 57.653 58.200 0.217 0.000 1.061 142 S CB 0.406 63.795 63.200 0.315 0.000 1.001 142 S HN 0.089 nan 8.310 nan 0.000 0.507 143 D N 4.495 124.999 120.400 0.174 0.000 2.123 143 D HA -0.152 4.488 4.640 0.000 0.000 0.196 143 D C 1.895 178.301 176.300 0.178 0.000 0.992 143 D CA 1.077 55.166 54.000 0.148 0.000 0.833 143 D CB -0.041 40.823 40.800 0.106 0.000 0.954 143 D HN 0.634 nan 8.370 nan 0.000 0.455 144 R N -0.338 120.300 120.500 0.230 0.000 2.091 144 R HA -0.159 4.181 4.340 0.000 0.000 0.238 144 R C 2.318 178.778 176.300 0.267 0.000 1.136 144 R CA 0.947 57.207 56.100 0.267 0.000 0.959 144 R CB -0.367 30.149 30.300 0.360 0.000 0.856 144 R HN 0.124 nan 8.270 nan 0.000 0.437 145 F N 1.377 121.423 119.950 0.159 0.000 2.146 145 F HA -0.081 4.446 4.527 0.000 0.000 0.298 145 F C 1.821 177.657 175.800 0.059 0.000 1.096 145 F CA 1.477 59.470 58.000 -0.012 0.000 1.275 145 F CB 0.065 39.078 39.000 0.023 0.000 1.008 145 F HN -0.118 nan 8.300 nan 0.000 0.480 146 K N 0.154 120.690 120.400 0.225 0.000 2.209 146 K HA -0.174 4.146 4.320 0.000 0.000 0.204 146 K C 1.857 178.466 176.600 0.014 0.000 1.048 146 K CA 1.572 57.933 56.287 0.124 0.000 0.940 146 K CB -0.234 32.359 32.500 0.155 0.000 0.729 146 K HN 0.445 nan 8.250 nan 0.000 0.451 147 E N 0.538 120.739 120.200 0.002 0.000 2.106 147 E HA -0.173 4.177 4.350 0.000 0.000 0.192 147 E C 1.835 178.353 176.600 -0.136 0.000 0.984 147 E CA 0.667 57.043 56.400 -0.040 0.000 0.806 147 E CB 0.023 29.720 29.700 -0.005 0.000 0.750 147 E HN 0.077 nan 8.360 nan 0.000 0.458 148 L N -0.235 120.847 121.223 -0.236 0.000 2.056 148 L HA -0.129 4.211 4.340 0.000 0.000 0.207 148 L C 0.469 176.941 176.870 -0.664 0.000 1.078 148 L CA 1.645 56.205 54.840 -0.467 0.000 0.749 148 L CB -0.064 41.630 42.059 -0.608 0.000 0.901 148 L HN 0.110 nan 8.230 nan 0.000 0.433 149 Y N -0.472 119.596 120.300 -0.386 0.000 2.748 149 Y HA 0.299 4.850 4.550 0.000 0.000 0.359 149 Y C -1.524 174.290 175.900 -0.143 0.000 1.030 149 Y CA -1.880 56.049 58.100 -0.284 0.000 1.169 149 Y CB 0.343 38.567 38.460 -0.394 0.000 1.127 149 Y HN 0.080 nan 8.280 nan 0.000 0.644 150 P HA -0.040 nan 4.420 nan 0.000 0.225 150 P C 0.242 177.562 177.300 0.033 0.000 1.156 150 P CA 1.006 64.112 63.100 0.010 0.000 0.787 150 P CB 0.428 32.117 31.700 -0.019 0.000 0.802 151 T N -2.048 112.530 114.554 0.040 0.000 3.209 151 T HA 0.550 4.900 4.350 0.000 0.000 0.366 151 T C -0.229 174.502 174.700 0.051 0.000 1.293 151 T CA -0.621 61.502 62.100 0.039 0.000 1.417 151 T CB -0.562 68.317 68.868 0.019 0.000 1.013 151 T HN -0.173 nan 8.240 nan 0.000 0.572 152 I N 2.227 122.834 120.570 0.062 0.000 2.365 152 I HA 0.519 4.689 4.170 0.000 0.000 0.291 152 I C -0.264 175.871 176.117 0.029 0.000 1.004 152 I CA -0.986 60.344 61.300 0.051 0.000 1.311 152 I CB 1.545 39.580 38.000 0.058 0.000 1.401 152 I HN 0.299 nan 8.210 nan 0.000 0.491 153 V N 7.242 127.164 119.914 0.013 0.000 2.444 153 V HA 0.353 4.473 4.120 0.000 0.000 0.294 153 V C -0.296 175.792 176.094 -0.010 0.000 1.022 153 V CA -0.635 61.666 62.300 0.002 0.000 0.850 153 V CB 1.948 33.770 31.823 -0.003 0.000 0.992 153 V HN 0.403 nan 8.190 nan 0.000 0.426 154 V N 3.525 123.437 119.914 -0.003 0.000 2.304 154 V HA 0.393 4.513 4.120 0.000 0.000 0.278 154 V C -0.323 175.754 176.094 -0.030 0.000 1.018 154 V CA -0.479 61.811 62.300 -0.017 0.000 0.814 154 V CB 1.558 33.406 31.823 0.042 0.000 1.021 154 V HN 0.805 nan 8.190 nan 0.000 0.440 155 D N 6.071 126.444 120.400 -0.045 0.000 2.500 155 D HA 0.483 5.123 4.640 0.000 0.000 0.219 155 D C -0.318 175.945 176.300 -0.060 0.000 1.137 155 D CA 0.146 54.120 54.000 -0.044 0.000 0.946 155 D CB 0.632 41.414 40.800 -0.031 0.000 1.022 155 D HN 0.676 nan 8.370 nan 0.000 0.518 156 I N -0.284 120.227 120.570 -0.098 0.000 3.191 156 I HA 0.649 4.819 4.170 0.000 0.000 0.313 156 I C -1.280 174.709 176.117 -0.212 0.000 1.193 156 I CA -1.164 60.060 61.300 -0.127 0.000 0.968 156 I CB 2.407 40.281 38.000 -0.210 0.000 1.262 156 I HN 0.021 nan 8.210 nan 0.000 0.456 157 N N 0.728 119.316 118.700 -0.186 0.000 2.647 157 N HA 0.519 5.260 4.740 0.000 0.000 0.266 157 N C -1.300 174.073 175.510 -0.229 0.000 1.373 157 N CA -0.791 52.092 53.050 -0.278 0.000 0.807 157 N CB 1.236 39.681 38.487 -0.070 0.000 1.513 157 N HN 0.584 nan 8.380 nan 0.000 0.505 158 F N -0.493 119.604 119.950 0.246 0.000 2.708 158 F HA 0.465 4.992 4.527 -0.000 0.000 0.300 158 F C 1.131 177.130 175.800 0.332 0.000 1.118 158 F CA -0.660 57.558 58.000 0.363 0.000 1.307 158 F CB -0.681 38.455 39.000 0.227 0.000 0.986 158 F HN 0.545 nan 8.300 nan 0.000 0.522 159 N N 0.176 119.053 118.700 0.295 0.000 2.166 159 N HA -0.195 4.545 4.740 0.000 0.000 0.186 159 N C 1.609 177.279 175.510 0.266 0.000 1.019 159 N CA 1.098 54.286 53.050 0.231 0.000 0.856 159 N CB -0.040 38.506 38.487 0.099 0.000 0.993 159 N HN 0.434 nan 8.380 nan 0.000 0.426 160 Q N -0.005 119.889 119.800 0.156 0.000 2.079 160 Q HA -0.093 4.247 4.340 0.000 0.000 0.200 160 Q C 1.466 177.490 176.000 0.039 0.000 0.974 160 Q CA 1.212 57.062 55.803 0.078 0.000 0.840 160 Q CB -0.095 28.576 28.738 -0.111 0.000 0.898 160 Q HN 0.384 nan 8.270 nan 0.000 0.430 161 F N -0.436 119.612 119.950 0.165 0.000 2.134 161 F HA -0.206 4.321 4.527 0.000 0.000 0.299 161 F C 2.007 177.866 175.800 0.098 0.000 1.097 161 F CA 1.067 59.112 58.000 0.074 0.000 1.264 161 F CB -0.546 38.513 39.000 0.097 0.000 1.001 161 F HN 0.067 nan 8.300 nan 0.000 0.479 162 F N 1.436 121.530 119.950 0.240 0.000 2.095 162 F HA -0.246 4.281 4.527 0.000 0.000 0.298 162 F C 2.128 177.986 175.800 0.097 0.000 1.104 162 F CA 1.855 59.938 58.000 0.139 0.000 1.232 162 F CB -0.502 38.575 39.000 0.128 0.000 0.987 162 F HN -0.127 nan 8.300 nan 0.000 0.475 163 D N 0.558 121.104 120.400 0.243 0.000 2.117 163 D HA -0.161 4.479 4.640 0.000 0.000 0.197 163 D C 2.421 178.718 176.300 -0.004 0.000 0.987 163 D CA 1.568 55.645 54.000 0.129 0.000 0.829 163 D CB -0.565 40.373 40.800 0.230 0.000 0.961 163 D HN 0.338 nan 8.370 nan 0.000 0.460 164 L N 0.550 121.759 121.223 -0.024 0.000 2.083 164 L HA -0.149 4.191 4.340 0.000 0.000 0.209 164 L C 2.459 179.285 176.870 -0.072 0.000 1.083 164 L CA 1.083 55.857 54.840 -0.110 0.000 0.752 164 L CB -0.302 41.614 42.059 -0.238 0.000 0.899 164 L HN -0.013 nan 8.230 nan 0.000 0.433 165 K N -0.181 120.176 120.400 -0.072 0.000 2.057 165 K HA -0.202 4.118 4.320 0.000 0.000 0.206 165 K C 2.207 178.802 176.600 -0.008 0.000 1.050 165 K CA 1.266 57.545 56.287 -0.014 0.000 0.935 165 K CB -0.002 32.456 32.500 -0.070 0.000 0.715 165 K HN 0.296 nan 8.250 nan 0.000 0.439 166 Q N 0.327 119.993 119.800 -0.222 0.000 2.124 166 Q HA -0.167 4.173 4.340 0.000 0.000 0.202 166 Q C 2.175 178.168 176.000 -0.012 0.000 0.977 166 Q CA 1.121 56.819 55.803 -0.176 0.000 0.850 166 Q CB -0.004 28.534 28.738 -0.332 0.000 0.901 166 Q HN 0.253 nan 8.270 nan 0.000 0.429 167 L N 0.321 121.534 121.223 -0.017 0.000 2.046 167 L HA -0.208 4.132 4.340 0.000 0.000 0.208 167 L C 2.181 179.065 176.870 0.024 0.000 1.077 167 L CA 1.059 55.900 54.840 0.001 0.000 0.747 167 L CB -0.440 41.609 42.059 -0.017 0.000 0.896 167 L HN 0.222 nan 8.230 nan 0.000 0.432 168 L N -1.819 119.434 121.223 0.049 0.000 2.017 168 L HA -0.244 4.097 4.340 0.000 0.000 0.208 168 L C 2.178 179.034 176.870 -0.023 0.000 1.073 168 L CA 1.876 56.733 54.840 0.029 0.000 0.745 168 L CB -0.736 41.341 42.059 0.029 0.000 0.894 168 L HN 0.235 nan 8.230 nan 0.000 0.432 169 Y N -0.019 120.286 120.300 0.008 0.000 2.293 169 Y HA -0.188 4.362 4.550 0.001 0.000 0.291 169 Y C 2.652 178.556 175.900 0.007 0.000 1.137 169 Y CA 1.548 59.680 58.100 0.053 0.000 1.202 169 Y CB -0.335 38.176 38.460 0.086 0.000 0.990 169 Y HN 0.372 nan 8.280 nan 0.000 0.537 170 E N 0.444 120.702 120.200 0.097 0.000 2.085 170 E HA -0.273 4.077 4.350 0.000 0.000 0.194 170 E C 2.130 178.694 176.600 -0.060 0.000 0.994 170 E CA 1.447 57.860 56.400 0.021 0.000 0.801 170 E CB -0.019 29.684 29.700 0.005 0.000 0.743 170 E HN 0.364 nan 8.360 nan 0.000 0.453 171 K N -1.072 119.259 120.400 -0.115 0.000 2.186 171 K HA -0.031 4.289 4.320 0.000 0.000 0.202 171 K C 0.769 177.033 176.600 -0.560 0.000 1.052 171 K CA 0.706 56.803 56.287 -0.316 0.000 0.965 171 K CB 0.208 32.506 32.500 -0.337 0.000 0.746 171 K HN 0.071 nan 8.250 nan 0.000 0.457 172 F N -1.002 118.733 119.950 -0.359 0.000 2.683 172 F HA 0.281 4.807 4.527 -0.000 0.000 0.306 172 F C 1.556 177.205 175.800 -0.252 0.000 1.102 172 F CA -0.341 57.381 58.000 -0.463 0.000 1.244 172 F CB 0.964 39.302 39.000 -1.104 0.000 1.029 172 F HN 0.032 nan 8.300 nan 0.000 0.545 173 G N -0.580 108.224 108.800 0.008 0.000 2.535 173 G HA2 -0.161 3.799 3.960 0.000 0.000 0.218 173 G HA3 -0.161 3.799 3.960 0.000 0.000 0.218 173 G C 1.037 176.009 174.900 0.121 0.000 1.122 173 G CA 0.807 45.990 45.100 0.139 0.000 0.769 173 G HN 0.219 nan 8.290 nan 0.000 0.549 174 D N -0.040 120.396 120.400 0.059 0.000 2.462 174 D HA 0.055 4.695 4.640 0.000 0.000 0.221 174 D C -0.502 175.834 176.300 0.061 0.000 1.173 174 D CA -0.164 53.868 54.000 0.053 0.000 0.831 174 D CB 0.687 41.497 40.800 0.016 0.000 1.001 174 D HN 0.143 nan 8.370 nan 0.000 0.499 175 D N 1.511 121.975 120.400 0.108 0.000 2.396 175 D HA 0.050 4.690 4.640 0.000 0.000 0.225 175 D C 1.154 177.551 176.300 0.161 0.000 1.121 175 D CA -0.103 53.980 54.000 0.138 0.000 0.853 175 D CB 1.158 42.084 40.800 0.211 0.000 1.043 175 D HN 0.017 nan 8.370 nan 0.000 0.500 176 E N 2.632 122.894 120.200 0.103 0.000 2.085 176 E HA -0.218 4.132 4.350 0.000 0.000 0.194 176 E C 1.246 177.892 176.600 0.076 0.000 0.994 176 E CA 1.125 57.573 56.400 0.079 0.000 0.801 176 E CB 0.271 30.001 29.700 0.051 0.000 0.743 176 E HN 0.647 nan 8.360 nan 0.000 0.453 177 E N 0.286 120.538 120.200 0.087 0.000 2.085 177 E HA -0.197 4.154 4.350 0.000 0.000 0.194 177 E C 1.934 178.577 176.600 0.072 0.000 0.994 177 E CA 1.002 57.443 56.400 0.068 0.000 0.801 177 E CB -0.246 29.499 29.700 0.076 0.000 0.743 177 E HN 0.198 nan 8.360 nan 0.000 0.453 178 F N 1.621 121.558 119.950 -0.021 0.000 2.102 178 F HA -0.157 4.370 4.527 0.000 0.000 0.298 178 F C 1.983 177.742 175.800 -0.069 0.000 1.105 178 F CA 1.280 59.229 58.000 -0.085 0.000 1.239 178 F CB -0.239 38.695 39.000 -0.110 0.000 0.991 178 F HN -0.104 nan 8.300 nan 0.000 0.474 179 L N -0.132 121.057 121.223 -0.057 0.000 2.191 179 L HA -0.177 4.163 4.340 0.000 0.000 0.212 179 L C 1.606 178.394 176.870 -0.136 0.000 1.103 179 L CA 0.989 55.767 54.840 -0.104 0.000 0.769 179 L CB -0.474 41.633 42.059 0.081 0.000 0.908 179 L HN 0.238 nan 8.230 nan 0.000 0.438 180 L N -0.916 120.245 121.223 -0.103 0.000 2.910 180 L HA 0.156 4.496 4.340 0.000 0.000 0.252 180 L C 0.381 177.188 176.870 -0.106 0.000 1.195 180 L CA -0.301 54.487 54.840 -0.085 0.000 1.003 180 L CB 0.245 42.282 42.059 -0.036 0.000 1.328 180 L HN -0.048 nan 8.230 nan 0.000 0.540 181 K N 1.065 121.364 120.400 -0.169 0.000 2.298 181 K HA 0.287 4.607 4.320 0.000 0.000 0.280 181 K C -0.448 176.069 176.600 -0.138 0.000 1.032 181 K CA -0.107 56.097 56.287 -0.139 0.000 0.958 181 K CB 1.087 33.498 32.500 -0.147 0.000 0.978 181 K HN -0.188 nan 8.250 nan 0.000 0.472 182 V N 3.613 123.476 119.914 -0.085 0.000 2.546 182 V HA 0.717 4.837 4.120 0.000 0.000 0.284 182 V C 0.133 176.191 176.094 -0.059 0.000 1.050 182 V CA 0.334 62.593 62.300 -0.068 0.000 0.981 182 V CB 0.502 32.298 31.823 -0.045 0.000 0.990 182 V HN 0.996 nan 8.190 nan 0.000 0.474 183 A N 0.000 122.788 122.820 -0.054 0.000 2.254 183 A HA 0.000 4.320 4.320 0.000 0.000 0.244 183 A CA 0.000 nan 52.037 nan 0.000 0.836 183 A CB 0.000 19.000 19.000 0.000 0.000 0.831 183 A HN 0.000 nan 8.150 nan 0.000 0.486