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 2hik_1_C DATA FIRST_RESID 2 DATA SEQUENCE KVVYDDVRVL KDIIQALARL VDEAVLKFKQ DSVELVALDR AHISLISVNL DATA SEQUENCE PREXFKEYDV NDEFKFGFNT QYLXKILKVA KRKEAIEIAS ESPDSVIINI DATA SEQUENCE IGSTNREFNV RNLEVSEQEI PEINLQFDIS ATISSDGFKS AISEVSTVTD DATA SEQUENCE NVVVEGHEDR ILIKAEGESE VEVEFSKDTG GLQDLEFSKE SKNSYSAEYL DATA SEQUENCE DDVLSLTKLS DYVKISFGNQ KPLQLFFNXE GGGKVTYLLA PK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.350 176.600 -0.417 0.000 0.988 2 K CA 0.000 56.051 56.287 -0.393 0.000 0.838 2 K CB 0.000 32.354 32.500 -0.243 0.000 1.064 3 V N 0.409 120.060 119.914 -0.439 0.000 2.769 3 V HA 0.844 4.964 4.120 -0.000 0.000 0.312 3 V C -1.092 175.005 176.094 0.004 0.000 1.061 3 V CA -0.664 61.458 62.300 -0.296 0.000 0.931 3 V CB 1.933 33.437 31.823 -0.531 0.000 1.010 3 V HN 0.368 nan 8.190 nan 0.000 0.433 4 V N 4.875 124.923 119.914 0.223 0.000 2.409 4 V HA 0.383 4.503 4.120 -0.000 0.000 0.290 4 V C -1.116 175.278 176.094 0.500 0.000 1.017 4 V CA -0.448 62.016 62.300 0.274 0.000 0.841 4 V CB 1.312 33.225 31.823 0.150 0.000 1.003 4 V HN 0.909 nan 8.190 nan 0.000 0.426 5 Y N 2.933 123.389 120.300 0.260 0.000 2.341 5 Y HA 0.359 4.908 4.550 -0.000 0.000 0.340 5 Y C 1.063 176.942 175.900 -0.034 0.000 0.997 5 Y CA -1.199 56.903 58.100 0.003 0.000 1.149 5 Y CB 1.594 39.964 38.460 -0.149 0.000 1.171 5 Y HN 0.817 nan 8.280 nan 0.000 0.494 6 D N 2.087 122.400 120.400 -0.144 0.000 2.224 6 D HA -0.135 4.505 4.640 -0.000 0.000 0.205 6 D C -0.434 175.623 176.300 -0.405 0.000 0.965 6 D CA 1.190 55.066 54.000 -0.206 0.000 0.852 6 D CB 0.283 41.025 40.800 -0.097 0.000 0.947 6 D HN 0.471 nan 8.370 nan 0.000 0.494 7 D N -0.307 119.559 120.400 -0.890 0.000 2.438 7 D HA 0.030 4.670 4.640 -0.000 0.000 0.257 7 D C 0.820 176.648 176.300 -0.788 0.000 1.148 7 D CA -0.354 53.206 54.000 -0.733 0.000 0.902 7 D CB 1.173 41.624 40.800 -0.580 0.000 1.062 7 D HN -0.086 nan 8.370 nan 0.000 0.518 8 V N 4.567 124.240 119.914 -0.402 0.000 2.594 8 V HA -0.173 3.947 4.120 -0.000 0.000 0.253 8 V C 2.097 178.112 176.094 -0.131 0.000 1.069 8 V CA 1.751 63.928 62.300 -0.205 0.000 1.082 8 V CB -0.181 31.575 31.823 -0.111 0.000 0.680 8 V HN 0.436 nan 8.190 nan 0.000 0.469 9 R N -0.887 119.524 120.500 -0.149 0.000 2.096 9 R HA -0.107 4.233 4.340 -0.000 0.000 0.235 9 R C 2.145 178.405 176.300 -0.067 0.000 1.127 9 R CA 1.562 57.604 56.100 -0.097 0.000 0.968 9 R CB -0.500 29.742 30.300 -0.096 0.000 0.861 9 R HN 0.473 nan 8.270 nan 0.000 0.440 10 V N 1.243 121.124 119.914 -0.055 0.000 2.255 10 V HA -0.264 3.855 4.120 -0.000 0.000 0.247 10 V C 2.229 178.354 176.094 0.052 0.000 1.051 10 V CA 1.816 64.130 62.300 0.024 0.000 1.018 10 V CB -0.427 31.485 31.823 0.150 0.000 0.641 10 V HN 0.328 nan 8.190 nan 0.000 0.445 11 L N -0.449 120.849 121.223 0.124 0.000 2.083 11 L HA -0.215 4.125 4.340 -0.000 0.000 0.209 11 L C 2.618 179.499 176.870 0.018 0.000 1.083 11 L CA 1.867 56.770 54.840 0.105 0.000 0.752 11 L CB -0.295 41.875 42.059 0.185 0.000 0.899 11 L HN 0.311 nan 8.230 nan 0.000 0.433 12 K N -0.211 120.181 120.400 -0.013 0.000 2.032 12 K HA -0.226 4.094 4.320 -0.000 0.000 0.209 12 K C 1.696 178.266 176.600 -0.050 0.000 1.048 12 K CA 1.976 58.237 56.287 -0.043 0.000 0.927 12 K CB -0.034 32.432 32.500 -0.057 0.000 0.712 12 K HN 0.308 nan 8.250 nan 0.000 0.441 13 D N 0.648 121.013 120.400 -0.059 0.000 2.123 13 D HA -0.189 4.451 4.640 -0.000 0.000 0.196 13 D C 1.925 178.167 176.300 -0.097 0.000 0.992 13 D CA 1.284 55.231 54.000 -0.088 0.000 0.833 13 D CB -0.186 40.547 40.800 -0.110 0.000 0.954 13 D HN 0.296 nan 8.370 nan 0.000 0.455 14 I N 0.807 121.333 120.570 -0.073 0.000 2.142 14 I HA -0.238 3.932 4.170 -0.000 0.000 0.240 14 I C 2.233 178.333 176.117 -0.027 0.000 1.078 14 I CA 0.699 61.963 61.300 -0.060 0.000 1.343 14 I CB -0.099 37.887 38.000 -0.022 0.000 1.046 14 I HN -0.019 nan 8.210 nan 0.000 0.405 15 I N 0.306 120.873 120.570 -0.005 0.000 2.394 15 I HA -0.249 3.921 4.170 -0.000 0.000 0.251 15 I C 2.507 178.629 176.117 0.009 0.000 1.136 15 I CA 1.352 62.670 61.300 0.030 0.000 1.425 15 I CB -1.373 36.633 38.000 0.009 0.000 1.079 15 I HN 0.448 nan 8.210 nan 0.000 0.425 16 Q N 1.055 120.839 119.800 -0.028 0.000 2.061 16 Q HA -0.223 4.116 4.340 -0.000 0.000 0.204 16 Q C 2.315 178.288 176.000 -0.045 0.000 0.984 16 Q CA 2.436 58.215 55.803 -0.039 0.000 0.846 16 Q CB 0.103 28.807 28.738 -0.056 0.000 0.902 16 Q HN 0.498 nan 8.270 nan 0.000 0.421 17 A N 1.071 123.850 122.820 -0.068 0.000 1.873 17 A HA -0.163 4.157 4.320 -0.000 0.000 0.215 17 A C 2.096 179.648 177.584 -0.053 0.000 1.186 17 A CA 1.016 52.997 52.037 -0.092 0.000 0.616 17 A CB -0.917 17.989 19.000 -0.156 0.000 0.823 17 A HN 0.511 nan 8.150 nan 0.000 0.442 18 L N -0.513 120.698 121.223 -0.020 0.000 2.021 18 L HA -0.279 4.060 4.340 -0.000 0.000 0.215 18 L C 2.860 179.747 176.870 0.027 0.000 1.074 18 L CA 1.875 56.729 54.840 0.023 0.000 0.760 18 L CB -0.529 41.576 42.059 0.076 0.000 0.889 18 L HN 0.457 nan 8.230 nan 0.000 0.433 19 A N -0.475 122.366 122.820 0.034 0.000 2.019 19 A HA -0.198 4.122 4.320 -0.000 0.000 0.219 19 A C 2.177 179.764 177.584 0.005 0.000 1.164 19 A CA 1.294 53.349 52.037 0.031 0.000 0.644 19 A CB -0.421 18.602 19.000 0.039 0.000 0.805 19 A HN 0.471 nan 8.150 nan 0.000 0.449 20 R N -1.060 119.434 120.500 -0.010 0.000 2.240 20 R HA 0.117 4.457 4.340 -0.000 0.000 0.203 20 R C 1.290 177.585 176.300 -0.008 0.000 1.011 20 R CA 0.234 56.319 56.100 -0.024 0.000 1.007 20 R CB -0.063 30.210 30.300 -0.045 0.000 0.911 20 R HN 0.329 nan 8.270 nan 0.000 0.468 21 L N -0.400 120.837 121.223 0.023 0.000 2.130 21 L HA 0.153 4.492 4.340 -0.000 0.000 0.200 21 L C 0.908 177.809 176.870 0.051 0.000 1.075 21 L CA 1.087 55.977 54.840 0.083 0.000 0.768 21 L CB -0.403 41.726 42.059 0.117 0.000 0.933 21 L HN -0.102 nan 8.230 nan 0.000 0.451 22 V N -1.302 118.619 119.914 0.012 0.000 3.078 22 V HA 0.301 4.421 4.120 -0.000 0.000 0.311 22 V C 0.194 176.266 176.094 -0.037 0.000 1.138 22 V CA -0.519 61.767 62.300 -0.023 0.000 1.007 22 V CB 2.245 34.041 31.823 -0.046 0.000 1.045 22 V HN 0.130 nan 8.190 nan 0.000 0.432 23 D N 1.491 121.861 120.400 -0.050 0.000 2.162 23 D HA 0.115 4.755 4.640 -0.000 0.000 0.203 23 D C 0.100 176.348 176.300 -0.086 0.000 0.967 23 D CA 1.221 55.193 54.000 -0.046 0.000 0.840 23 D CB 0.335 41.113 40.800 -0.037 0.000 0.972 23 D HN 0.691 nan 8.370 nan 0.000 0.482 24 E N -0.447 119.666 120.200 -0.145 0.000 2.275 24 E HA 0.699 5.048 4.350 -0.000 0.000 0.270 24 E C -1.152 175.230 176.600 -0.364 0.000 0.882 24 E CA -0.688 55.553 56.400 -0.265 0.000 0.758 24 E CB 2.732 32.314 29.700 -0.198 0.000 1.195 24 E HN 0.025 nan 8.360 nan 0.000 0.419 25 A N 1.902 124.302 122.820 -0.701 0.000 2.485 25 A HA 0.758 5.077 4.320 -0.000 0.000 0.292 25 A C -1.378 175.718 177.584 -0.815 0.000 1.147 25 A CA -0.716 50.938 52.037 -0.639 0.000 0.750 25 A CB 2.040 20.752 19.000 -0.481 0.000 1.331 25 A HN 0.366 nan 8.150 nan 0.000 0.419 26 V N 1.293 120.986 119.914 -0.370 0.000 2.448 26 V HA 0.564 4.684 4.120 -0.000 0.000 0.295 26 V C -1.087 175.020 176.094 0.022 0.000 1.025 26 V CA -0.615 61.579 62.300 -0.177 0.000 0.859 26 V CB 1.211 32.973 31.823 -0.102 0.000 0.988 26 V HN 0.729 nan 8.190 nan 0.000 0.431 27 L N 7.594 128.926 121.223 0.182 0.000 2.288 27 L HA 0.445 4.785 4.340 -0.000 0.000 0.283 27 L C 0.445 177.341 176.870 0.043 0.000 1.072 27 L CA -0.289 54.624 54.840 0.121 0.000 0.862 27 L CB 0.651 42.831 42.059 0.202 0.000 1.245 27 L HN 0.587 nan 8.230 nan 0.000 0.432 28 K N 4.286 124.677 120.400 -0.014 0.000 2.294 28 K HA 0.119 4.439 4.320 -0.000 0.000 0.288 28 K C -0.608 175.975 176.600 -0.028 0.000 1.072 28 K CA 0.103 56.414 56.287 0.041 0.000 0.960 28 K CB 0.145 32.665 32.500 0.033 0.000 1.043 28 K HN 0.286 nan 8.250 nan 0.000 0.455 29 F N 4.001 124.074 119.950 0.205 0.000 2.515 29 F HA 0.106 4.633 4.527 -0.000 0.000 0.353 29 F C 0.819 176.694 175.800 0.125 0.000 1.213 29 F CA -0.218 57.865 58.000 0.138 0.000 1.194 29 F CB 0.194 39.244 39.000 0.083 0.000 1.488 29 F HN 0.186 nan 8.300 nan 0.000 0.619 30 K N 1.776 122.319 120.400 0.238 0.000 2.098 30 K HA 0.134 4.454 4.320 -0.000 0.000 0.244 30 K C 1.170 177.923 176.600 0.255 0.000 1.014 30 K CA -0.656 55.748 56.287 0.195 0.000 0.917 30 K CB 0.776 33.350 32.500 0.124 0.000 1.072 30 K HN 0.560 nan 8.250 nan 0.000 0.477 31 Q N 0.408 120.323 119.800 0.192 0.000 2.291 31 Q HA -0.150 4.189 4.340 -0.000 0.000 0.205 31 Q C -0.089 176.036 176.000 0.207 0.000 0.970 31 Q CA 1.820 57.752 55.803 0.216 0.000 0.876 31 Q CB -0.143 28.672 28.738 0.127 0.000 0.935 31 Q HN 0.646 nan 8.270 nan 0.000 0.455 32 D N -0.411 120.046 120.400 0.097 0.000 2.520 32 D HA 0.112 4.751 4.640 -0.000 0.000 0.223 32 D C -0.165 176.067 176.300 -0.114 0.000 1.186 32 D CA 0.119 54.088 54.000 -0.053 0.000 0.821 32 D CB 0.732 41.518 40.800 -0.022 0.000 1.072 32 D HN 0.175 nan 8.370 nan 0.000 0.518 33 S N -0.774 114.919 115.700 -0.011 0.000 2.558 33 S HA 0.473 4.943 4.470 -0.000 0.000 0.277 33 S C -1.221 173.438 174.600 0.098 0.000 1.143 33 S CA -0.954 57.248 58.200 0.003 0.000 0.865 33 S CB 1.222 64.426 63.200 0.007 0.000 1.102 33 S HN 0.012 nan 8.310 nan 0.000 0.454 34 V N 2.602 122.567 119.914 0.085 0.000 2.432 34 V HA 0.518 4.638 4.120 -0.000 0.000 0.275 34 V C 0.280 176.343 176.094 -0.053 0.000 1.043 34 V CA -0.225 62.048 62.300 -0.045 0.000 0.925 34 V CB 0.819 32.563 31.823 -0.131 0.000 0.985 34 V HN 0.923 nan 8.190 nan 0.000 0.466 35 E N 3.607 123.760 120.200 -0.078 0.000 2.263 35 E HA 0.776 5.125 4.350 -0.000 0.000 0.264 35 E C -1.046 175.533 176.600 -0.034 0.000 0.923 35 E CA -0.900 55.483 56.400 -0.030 0.000 0.802 35 E CB 2.875 32.576 29.700 0.002 0.000 1.228 35 E HN 0.553 nan 8.360 nan 0.000 0.417 36 L N 1.890 123.113 121.223 0.001 0.000 2.727 36 L HA 0.272 4.612 4.340 -0.000 0.000 0.255 36 L C -1.992 174.894 176.870 0.026 0.000 0.983 36 L CA -0.503 54.348 54.840 0.019 0.000 0.945 36 L CB 1.223 43.311 42.059 0.049 0.000 1.242 36 L HN 0.294 nan 8.230 nan 0.000 0.449 37 V N 3.467 123.394 119.914 0.020 0.000 2.357 37 V HA 0.869 4.989 4.120 -0.000 0.000 0.284 37 V C 0.222 176.329 176.094 0.022 0.000 1.018 37 V CA -0.164 62.155 62.300 0.031 0.000 0.841 37 V CB 1.307 33.150 31.823 0.033 0.000 0.991 37 V HN 0.756 nan 8.190 nan 0.000 0.437 38 A N 5.798 128.639 122.820 0.034 0.000 2.385 38 A HA 0.797 5.117 4.320 -0.000 0.000 0.290 38 A C -0.866 176.747 177.584 0.048 0.000 1.094 38 A CA -0.512 51.536 52.037 0.020 0.000 0.729 38 A CB 0.944 19.939 19.000 -0.008 0.000 1.194 38 A HN 0.782 nan 8.150 nan 0.000 0.442 39 L N 3.248 124.501 121.223 0.049 0.000 2.397 39 L HA 0.222 4.562 4.340 -0.000 0.000 0.271 39 L C 0.748 177.613 176.870 -0.009 0.000 1.148 39 L CA -0.533 54.344 54.840 0.061 0.000 0.825 39 L CB 0.759 42.918 42.059 0.165 0.000 1.117 39 L HN 0.867 nan 8.230 nan 0.000 0.456 40 D N 2.632 123.030 120.400 -0.004 0.000 2.360 40 D HA 0.007 4.646 4.640 -0.000 0.000 0.242 40 D C 0.695 176.891 176.300 -0.174 0.000 1.184 40 D CA -0.545 53.451 54.000 -0.006 0.000 0.930 40 D CB 0.791 41.682 40.800 0.152 0.000 1.161 40 D HN 0.446 nan 8.370 nan 0.000 0.447 41 R N 0.737 121.173 120.500 -0.107 0.000 2.170 41 R HA -0.116 4.224 4.340 -0.000 0.000 0.242 41 R C 1.638 177.801 176.300 -0.227 0.000 1.145 41 R CA 1.785 57.790 56.100 -0.158 0.000 0.984 41 R CB -0.345 29.923 30.300 -0.052 0.000 0.869 41 R HN 0.544 nan 8.270 nan 0.000 0.455 42 A N -0.572 122.170 122.820 -0.130 0.000 2.390 42 A HA 0.149 4.469 4.320 -0.000 0.000 0.232 42 A C -0.332 177.255 177.584 0.005 0.000 1.233 42 A CA -0.129 51.893 52.037 -0.025 0.000 0.907 42 A CB -0.196 18.878 19.000 0.123 0.000 0.967 42 A HN 0.519 nan 8.150 nan 0.000 0.512 43 H N -1.458 117.631 119.070 0.032 0.000 2.899 43 H HA -0.159 4.396 4.556 -0.000 0.000 0.282 43 H C 0.649 175.945 175.328 -0.052 0.000 1.198 43 H CA 1.022 57.067 56.048 -0.004 0.000 1.140 43 H CB -2.038 27.724 29.762 -0.001 0.000 1.317 43 H HN 0.574 nan 8.280 nan 0.000 0.375 44 I N -0.559 119.974 120.570 -0.061 0.000 3.883 44 I HA 0.086 4.255 4.170 -0.000 0.000 0.326 44 I C 0.805 176.745 176.117 -0.295 0.000 1.283 44 I CA 0.653 61.830 61.300 -0.206 0.000 1.161 44 I CB 0.342 38.121 38.000 -0.369 0.000 1.012 44 I HN 0.347 nan 8.210 nan 0.000 0.421 45 S N 0.684 116.268 115.700 -0.192 0.000 2.596 45 S HA 0.745 5.215 4.470 -0.000 0.000 0.270 45 S C -1.257 173.341 174.600 -0.003 0.000 1.155 45 S CA -0.785 57.321 58.200 -0.156 0.000 0.827 45 S CB 2.735 65.904 63.200 -0.051 0.000 1.130 45 S HN 0.040 nan 8.310 nan 0.000 0.467 46 L N 1.231 122.454 121.223 -0.000 0.000 2.455 46 L HA 0.755 5.095 4.340 -0.000 0.000 0.264 46 L C -1.638 175.358 176.870 0.210 0.000 0.968 46 L CA -0.681 54.214 54.840 0.091 0.000 0.827 46 L CB 1.837 43.925 42.059 0.048 0.000 1.317 46 L HN 0.950 nan 8.230 nan 0.000 0.407 47 I N 3.079 123.775 120.570 0.210 0.000 2.389 47 I HA 0.535 4.705 4.170 -0.000 0.000 0.288 47 I C -0.912 175.280 176.117 0.124 0.000 0.999 47 I CA 0.116 61.547 61.300 0.218 0.000 1.129 47 I CB 1.467 39.570 38.000 0.172 0.000 1.288 47 I HN 0.631 nan 8.210 nan 0.000 0.444 48 S N 6.336 122.103 115.700 0.113 0.000 2.566 48 S HA 0.485 4.955 4.470 -0.000 0.000 0.324 48 S C -0.561 174.061 174.600 0.037 0.000 1.081 48 S CA -0.497 57.745 58.200 0.071 0.000 1.105 48 S CB 1.396 64.643 63.200 0.079 0.000 0.981 48 S HN 0.390 nan 8.310 nan 0.000 0.464 49 V N 4.007 123.937 119.914 0.026 0.000 2.483 49 V HA 0.534 4.653 4.120 -0.000 0.000 0.295 49 V C -0.213 175.882 176.094 0.001 0.000 1.035 49 V CA -0.771 61.531 62.300 0.004 0.000 0.896 49 V CB 1.764 33.593 31.823 0.010 0.000 0.986 49 V HN 0.837 nan 8.190 nan 0.000 0.447 50 N N 3.960 122.654 118.700 -0.011 0.000 2.558 50 N HA 0.475 5.214 4.740 -0.000 0.000 0.285 50 N C -1.441 174.070 175.510 0.001 0.000 1.112 50 N CA -0.406 52.645 53.050 0.002 0.000 0.857 50 N CB 0.992 39.488 38.487 0.014 0.000 1.376 50 N HN 0.586 nan 8.380 nan 0.000 0.526 51 L N 3.908 125.146 121.223 0.026 0.000 2.313 51 L HA 0.581 4.921 4.340 -0.000 0.000 0.273 51 L C -2.203 174.741 176.870 0.124 0.000 1.028 51 L CA -1.889 52.980 54.840 0.047 0.000 0.871 51 L CB 1.132 43.218 42.059 0.044 0.000 1.242 51 L HN 0.310 nan 8.230 nan 0.000 0.434 52 P HA 0.055 nan 4.420 nan 0.000 0.269 52 P C 0.378 177.664 177.300 -0.024 0.000 1.215 52 P CA -0.427 62.664 63.100 -0.014 0.000 0.780 52 P CB 0.565 32.256 31.700 -0.016 0.000 0.898 53 R N 0.172 120.479 120.500 -0.321 0.000 2.249 53 R HA -0.119 4.221 4.340 -0.000 0.000 0.230 53 R C 0.448 176.705 176.300 -0.071 0.000 1.121 53 R CA 1.076 56.819 56.100 -0.596 0.000 0.997 53 R CB -0.779 28.935 30.300 -0.977 0.000 0.867 53 R HN 0.373 nan 8.270 nan 0.000 0.465 57 K N 0.476 121.076 120.400 0.333 0.000 2.002 57 K HA -0.043 4.277 4.320 -0.000 0.000 0.209 57 K C -0.144 176.582 176.600 0.210 0.000 1.048 57 K CA 1.416 57.829 56.287 0.209 0.000 0.930 57 K CB 0.128 32.717 32.500 0.147 0.000 0.714 57 K HN 0.602 nan 8.250 nan 0.000 0.438 58 E N -0.853 119.492 120.200 0.242 0.000 2.195 58 E HA 0.207 4.557 4.350 -0.000 0.000 0.271 58 E C -1.546 175.188 176.600 0.223 0.000 0.923 58 E CA -0.504 56.000 56.400 0.173 0.000 0.790 58 E CB 1.644 31.391 29.700 0.079 0.000 1.155 58 E HN 0.047 nan 8.360 nan 0.000 0.402 59 Y N 1.921 122.223 120.300 0.003 0.000 2.520 59 Y HA 0.122 4.672 4.550 -0.000 0.000 0.339 59 Y C -1.136 174.718 175.900 -0.076 0.000 1.113 59 Y CA -0.678 57.373 58.100 -0.082 0.000 1.255 59 Y CB 0.789 39.203 38.460 -0.076 0.000 1.099 59 Y HN 0.436 nan 8.280 nan 0.000 0.628 60 D N 3.082 123.369 120.400 -0.188 0.000 2.524 60 D HA 0.381 5.020 4.640 -0.000 0.000 0.222 60 D C -1.350 174.799 176.300 -0.251 0.000 1.142 60 D CA 0.185 54.096 54.000 -0.149 0.000 0.973 60 D CB 0.361 41.083 40.800 -0.129 0.000 1.025 60 D HN 0.123 nan 8.370 nan 0.000 0.519 61 V N 4.687 124.485 119.914 -0.193 0.000 2.447 61 V HA 0.279 4.399 4.120 -0.000 0.000 0.292 61 V C 0.415 176.511 176.094 0.004 0.000 1.021 61 V CA -0.787 61.417 62.300 -0.159 0.000 0.850 61 V CB 1.503 33.171 31.823 -0.259 0.000 1.005 61 V HN 0.359 nan 8.190 nan 0.000 0.426 62 N N 2.359 121.061 118.700 0.003 0.000 2.420 62 N HA 0.101 4.841 4.740 -0.000 0.000 0.185 62 N C 0.233 175.776 175.510 0.055 0.000 1.033 62 N CA 0.423 53.492 53.050 0.032 0.000 0.879 62 N CB 0.358 38.854 38.487 0.015 0.000 1.071 62 N HN 0.686 nan 8.380 nan 0.000 0.437 63 D N 0.273 120.711 120.400 0.063 0.000 2.272 63 D HA 0.116 4.756 4.640 -0.000 0.000 0.247 63 D C -0.749 175.627 176.300 0.127 0.000 0.990 63 D CA -0.528 53.522 54.000 0.083 0.000 0.931 63 D CB 1.866 42.712 40.800 0.075 0.000 1.195 63 D HN -0.030 nan 8.370 nan 0.000 0.477 64 E N 2.087 122.361 120.200 0.124 0.000 2.498 64 E HA 0.021 4.371 4.350 -0.000 0.000 0.252 64 E C -1.195 175.527 176.600 0.202 0.000 1.025 64 E CA 0.012 56.507 56.400 0.158 0.000 0.938 64 E CB 0.298 30.061 29.700 0.105 0.000 0.947 64 E HN 0.284 nan 8.360 nan 0.000 0.478 65 F N 4.386 124.422 119.950 0.142 0.000 2.420 65 F HA 0.319 4.846 4.527 -0.000 0.000 0.342 65 F C -0.251 175.700 175.800 0.252 0.000 1.113 65 F CA -0.751 57.346 58.000 0.163 0.000 1.059 65 F CB 1.046 40.115 39.000 0.116 0.000 1.128 65 F HN 0.261 nan 8.300 nan 0.000 0.475 66 K N 7.997 128.158 120.400 -0.397 0.000 2.290 66 K HA 0.131 4.451 4.320 -0.000 0.000 0.250 66 K C -0.939 175.639 176.600 -0.036 0.000 1.092 66 K CA -0.346 55.868 56.287 -0.122 0.000 1.006 66 K CB 0.600 33.016 32.500 -0.139 0.000 1.549 66 K HN 0.637 nan 8.250 nan 0.000 0.436 67 F N 2.390 122.530 119.950 0.317 0.000 2.464 67 F HA 0.220 4.747 4.527 -0.000 0.000 0.353 67 F C 0.560 176.602 175.800 0.405 0.000 1.191 67 F CA -0.668 57.645 58.000 0.523 0.000 1.147 67 F CB 0.434 39.927 39.000 0.821 0.000 1.294 67 F HN 0.418 nan 8.300 nan 0.000 0.583 68 G N 6.285 115.147 108.800 0.103 0.000 2.348 68 G HA2 0.481 4.441 3.960 -0.000 0.000 0.312 68 G HA3 0.481 4.441 3.960 -0.000 0.000 0.312 68 G C -1.574 173.230 174.900 -0.160 0.000 1.126 68 G CA -0.495 44.526 45.100 -0.131 0.000 0.865 68 G HN 0.737 nan 8.290 nan 0.000 0.474 69 F N -0.025 119.709 119.950 -0.361 0.000 2.645 69 F HA 0.564 5.090 4.527 -0.000 0.000 0.310 69 F C -0.778 174.959 175.800 -0.106 0.000 1.102 69 F CA -1.955 55.892 58.000 -0.255 0.000 0.952 69 F CB 1.507 40.234 39.000 -0.455 0.000 1.326 69 F HN 0.374 nan 8.300 nan 0.000 0.456 70 N N 1.355 120.145 118.700 0.151 0.000 2.416 70 N HA 0.128 4.868 4.740 -0.000 0.000 0.265 70 N C 1.132 176.814 175.510 0.287 0.000 1.195 70 N CA 0.663 53.784 53.050 0.119 0.000 0.943 70 N CB 1.196 39.763 38.487 0.132 0.000 1.115 70 N HN 0.861 nan 8.380 nan 0.000 0.481 71 T N 1.113 115.741 114.554 0.124 0.000 2.737 71 T HA -0.258 4.092 4.350 -0.000 0.000 0.269 71 T C 1.457 176.280 174.700 0.205 0.000 1.040 71 T CA 1.291 63.536 62.100 0.242 0.000 1.142 71 T CB -0.208 68.703 68.868 0.071 0.000 0.861 71 T HN 0.479 nan 8.240 nan 0.000 0.456 72 Q N -0.287 119.599 119.800 0.144 0.000 2.123 72 Q HA 0.050 4.389 4.340 -0.000 0.000 0.199 72 Q C 1.916 177.990 176.000 0.124 0.000 0.966 72 Q CA 1.260 57.127 55.803 0.106 0.000 0.845 72 Q CB -0.575 28.215 28.738 0.086 0.000 0.907 72 Q HN 0.776 nan 8.270 nan 0.000 0.439 73 Y N -0.146 120.194 120.300 0.066 0.000 2.163 73 Y HA -0.068 4.482 4.550 -0.000 0.000 0.288 73 Y C 0.804 176.709 175.900 0.009 0.000 1.136 73 Y CA 0.491 58.619 58.100 0.046 0.000 1.147 73 Y CB -0.263 38.240 38.460 0.073 0.000 0.987 73 Y HN 0.219 nan 8.280 nan 0.000 0.509 77 I N -0.390 119.862 120.570 -0.532 0.000 3.030 77 I HA 0.049 4.219 4.170 -0.000 0.000 0.270 77 I C 1.575 177.420 176.117 -0.454 0.000 1.211 77 I CA 0.621 61.493 61.300 -0.714 0.000 1.479 77 I CB 0.045 37.259 38.000 -1.311 0.000 1.105 77 I HN -0.015 nan 8.210 nan 0.000 0.447 78 L N 1.026 122.069 121.223 -0.300 0.000 2.156 78 L HA 0.007 4.347 4.340 -0.000 0.000 0.208 78 L C 2.216 179.012 176.870 -0.124 0.000 1.095 78 L CA 1.011 55.745 54.840 -0.177 0.000 0.770 78 L CB -0.443 41.536 42.059 -0.133 0.000 0.914 78 L HN 0.165 nan 8.230 nan 0.000 0.439 79 K N 0.240 120.565 120.400 -0.124 0.000 2.589 79 K HA -0.051 4.269 4.320 -0.000 0.000 0.192 79 K C 1.735 178.302 176.600 -0.055 0.000 1.029 79 K CA 0.563 56.801 56.287 -0.080 0.000 1.031 79 K CB 0.093 32.549 32.500 -0.073 0.000 0.821 79 K HN 0.325 nan 8.250 nan 0.000 0.502 80 V N -2.424 117.459 119.914 -0.051 0.000 2.871 80 V HA 0.114 4.233 4.120 -0.000 0.000 0.256 80 V C 0.861 176.956 176.094 0.002 0.000 1.082 80 V CA 0.623 62.925 62.300 0.004 0.000 1.105 80 V CB -0.213 31.660 31.823 0.084 0.000 0.713 80 V HN 0.087 nan 8.190 nan 0.000 0.473 81 A N 2.034 124.842 122.820 -0.020 0.000 2.412 81 A HA 0.564 4.884 4.320 -0.000 0.000 0.334 81 A C 1.234 178.795 177.584 -0.037 0.000 1.419 81 A CA -0.566 51.456 52.037 -0.025 0.000 0.930 81 A CB 0.436 19.417 19.000 -0.031 0.000 1.149 81 A HN 0.441 nan 8.150 nan 0.000 0.515 82 K N 1.694 122.076 120.400 -0.031 0.000 2.243 82 K HA 0.040 4.360 4.320 -0.000 0.000 0.201 82 K C 0.467 177.044 176.600 -0.038 0.000 1.051 82 K CA 0.519 56.786 56.287 -0.034 0.000 0.970 82 K CB 0.095 32.579 32.500 -0.027 0.000 0.755 82 K HN 0.528 nan 8.250 nan 0.000 0.465 83 R N 1.127 121.605 120.500 -0.037 0.000 2.523 83 R HA 0.210 4.550 4.340 -0.000 0.000 0.229 83 R C 0.527 176.794 176.300 -0.054 0.000 1.265 83 R CA -0.549 55.527 56.100 -0.040 0.000 1.081 83 R CB 0.197 30.478 30.300 -0.033 0.000 1.540 83 R HN -0.159 nan 8.270 nan 0.000 0.560 84 K N 2.022 122.388 120.400 -0.058 0.000 2.751 84 K HA 0.066 4.386 4.320 -0.000 0.000 0.252 84 K C -0.756 175.798 176.600 -0.077 0.000 1.277 84 K CA 0.290 56.530 56.287 -0.078 0.000 1.226 84 K CB -0.382 32.074 32.500 -0.073 0.000 1.658 84 K HN 0.406 nan 8.250 nan 0.000 0.303 85 E N -0.039 120.117 120.200 -0.072 0.000 2.280 85 E HA 0.365 4.715 4.350 -0.000 0.000 0.264 85 E C -0.720 175.831 176.600 -0.082 0.000 1.064 85 E CA -0.615 55.749 56.400 -0.060 0.000 0.900 85 E CB 1.245 30.923 29.700 -0.036 0.000 1.123 85 E HN 0.350 nan 8.360 nan 0.000 0.418 86 A N 2.143 124.928 122.820 -0.060 0.000 2.292 86 A HA 0.423 4.743 4.320 -0.000 0.000 0.319 86 A C -0.538 177.035 177.584 -0.017 0.000 1.206 86 A CA -0.522 51.478 52.037 -0.062 0.000 0.835 86 A CB 0.371 19.349 19.000 -0.037 0.000 1.164 86 A HN 0.645 nan 8.150 nan 0.000 0.505 87 I N 1.390 121.959 120.570 -0.002 0.000 2.440 87 I HA 0.412 4.582 4.170 -0.000 0.000 0.294 87 I C 0.014 176.191 176.117 0.100 0.000 0.995 87 I CA -0.234 61.099 61.300 0.054 0.000 1.306 87 I CB 0.934 38.980 38.000 0.077 0.000 1.407 87 I HN 0.793 nan 8.210 nan 0.000 0.501 88 E N 8.054 128.291 120.200 0.062 0.000 2.216 88 E HA 0.440 4.790 4.350 -0.000 0.000 0.260 88 E C -1.653 174.921 176.600 -0.042 0.000 0.880 88 E CA -0.647 55.771 56.400 0.031 0.000 0.765 88 E CB 1.343 31.045 29.700 0.004 0.000 1.174 88 E HN 0.588 nan 8.360 nan 0.000 0.417 89 I N 3.836 124.343 120.570 -0.105 0.000 2.382 89 I HA 0.577 4.747 4.170 -0.000 0.000 0.285 89 I C -0.324 175.492 176.117 -0.503 0.000 1.007 89 I CA -0.467 60.658 61.300 -0.292 0.000 1.142 89 I CB 1.652 39.502 38.000 -0.250 0.000 1.289 89 I HN 0.500 nan 8.210 nan 0.000 0.453 90 A N 4.270 126.806 122.820 -0.473 0.000 2.469 90 A HA 0.930 5.250 4.320 -0.000 0.000 0.299 90 A C -0.734 176.525 177.584 -0.543 0.000 1.098 90 A CA -0.626 51.113 52.037 -0.498 0.000 0.737 90 A CB 2.180 20.993 19.000 -0.312 0.000 1.312 90 A HN 0.524 nan 8.150 nan 0.000 0.414 91 S N -0.388 114.958 115.700 -0.590 0.000 2.548 91 S HA 0.426 4.896 4.470 -0.000 0.000 0.278 91 S C -0.211 174.188 174.600 -0.334 0.000 1.150 91 S CA -0.238 57.663 58.200 -0.499 0.000 0.907 91 S CB 1.182 63.891 63.200 -0.817 0.000 1.108 91 S HN 0.723 nan 8.310 nan 0.000 0.459 92 E N 1.570 121.679 120.200 -0.152 0.000 2.121 92 E HA 0.140 4.490 4.350 -0.000 0.000 0.194 92 E C 0.354 176.965 176.600 0.019 0.000 0.940 92 E CA 0.296 56.654 56.400 -0.070 0.000 0.884 92 E CB -0.077 29.591 29.700 -0.054 0.000 0.874 92 E HN 0.714 nan 8.360 nan 0.000 0.471 93 S N 2.255 117.981 115.700 0.043 0.000 2.565 93 S HA 0.130 4.600 4.470 -0.000 0.000 0.276 93 S C -1.904 172.814 174.600 0.195 0.000 1.326 93 S CA -1.258 56.997 58.200 0.091 0.000 1.045 93 S CB 0.986 64.224 63.200 0.062 0.000 0.918 93 S HN -0.043 nan 8.310 nan 0.000 0.505 94 P HA 0.055 nan 4.420 nan 0.000 0.247 94 P C 0.047 177.437 177.300 0.150 0.000 1.225 94 P CA 0.555 63.794 63.100 0.231 0.000 0.768 94 P CB -0.186 31.551 31.700 0.062 0.000 1.020 95 D N -2.379 118.112 120.400 0.151 0.000 2.469 95 D HA 0.094 4.734 4.640 -0.000 0.000 0.213 95 D C -0.031 176.356 176.300 0.146 0.000 1.135 95 D CA -0.315 53.758 54.000 0.121 0.000 0.834 95 D CB 0.028 40.872 40.800 0.074 0.000 1.009 95 D HN -0.078 nan 8.370 nan 0.000 0.507 96 S N 0.039 115.841 115.700 0.170 0.000 2.614 96 S HA 0.577 5.047 4.470 -0.000 0.000 0.288 96 S C -1.419 173.251 174.600 0.116 0.000 1.137 96 S CA -0.561 57.718 58.200 0.132 0.000 0.992 96 S CB 1.435 64.679 63.200 0.074 0.000 1.026 96 S HN -0.024 nan 8.310 nan 0.000 0.486 97 V N 6.069 126.039 119.914 0.093 0.000 2.448 97 V HA 0.562 4.682 4.120 -0.000 0.000 0.295 97 V C -0.444 175.588 176.094 -0.102 0.000 1.025 97 V CA -0.638 61.608 62.300 -0.091 0.000 0.859 97 V CB 1.559 33.230 31.823 -0.255 0.000 0.988 97 V HN 0.849 nan 8.190 nan 0.000 0.431 98 I N 5.805 126.272 120.570 -0.171 0.000 2.330 98 I HA 0.457 4.627 4.170 -0.000 0.000 0.289 98 I C -0.511 175.536 176.117 -0.117 0.000 1.001 98 I CA -0.136 61.108 61.300 -0.093 0.000 1.193 98 I CB 1.236 39.185 38.000 -0.086 0.000 1.345 98 I HN 0.438 nan 8.210 nan 0.000 0.461 99 I N 6.961 127.528 120.570 -0.004 0.000 2.339 99 I HA 0.308 4.478 4.170 -0.000 0.000 0.290 99 I C -0.254 175.941 176.117 0.129 0.000 0.994 99 I CA -0.390 60.922 61.300 0.020 0.000 1.191 99 I CB 0.830 38.844 38.000 0.024 0.000 1.343 99 I HN 0.543 nan 8.210 nan 0.000 0.458 100 N N 7.437 126.176 118.700 0.065 0.000 2.372 100 N HA 0.453 5.193 4.740 -0.000 0.000 0.291 100 N C -0.909 174.650 175.510 0.082 0.000 1.024 100 N CA -0.615 52.483 53.050 0.079 0.000 0.873 100 N CB 2.676 41.175 38.487 0.020 0.000 1.206 100 N HN 0.344 nan 8.380 nan 0.000 0.486 101 I N 4.113 124.749 120.570 0.110 0.000 2.361 101 I HA 0.273 4.443 4.170 -0.000 0.000 0.282 101 I C 0.600 176.741 176.117 0.041 0.000 1.075 101 I CA -0.609 60.735 61.300 0.073 0.000 1.205 101 I CB -0.025 38.035 38.000 0.101 0.000 1.406 101 I HN 0.410 nan 8.210 nan 0.000 0.481 102 I N 2.928 123.510 120.570 0.020 0.000 2.441 102 I HA 0.835 5.004 4.170 -0.000 0.000 0.287 102 I C 0.467 176.582 176.117 -0.003 0.000 1.049 102 I CA 0.354 61.658 61.300 0.006 0.000 1.381 102 I CB 1.118 39.120 38.000 0.003 0.000 1.409 102 I HN 0.548 nan 8.210 nan 0.000 0.523 103 G N 3.449 112.247 108.800 -0.004 0.000 2.500 103 G HA2 0.234 4.193 3.960 -0.000 0.000 0.299 103 G HA3 0.234 4.193 3.960 -0.000 0.000 0.299 103 G C 0.266 175.161 174.900 -0.009 0.000 1.242 103 G CA -0.010 45.084 45.100 -0.009 0.000 0.859 103 G HN 0.740 nan 8.290 nan 0.000 0.481 104 S N -1.478 114.216 115.700 -0.010 0.000 2.407 104 S HA -0.008 4.462 4.470 -0.000 0.000 0.235 104 S C 1.159 175.752 174.600 -0.010 0.000 1.036 104 S CA 2.274 60.468 58.200 -0.010 0.000 1.013 104 S CB -0.351 62.843 63.200 -0.010 0.000 0.820 104 S HN 1.334 nan 8.310 nan 0.000 0.476 105 T N 0.742 115.290 114.554 -0.009 0.000 2.861 105 T HA 0.420 4.769 4.350 -0.000 0.000 0.287 105 T C -1.263 173.431 174.700 -0.010 0.000 1.003 105 T CA -0.869 61.223 62.100 -0.012 0.000 0.977 105 T CB 1.191 70.051 68.868 -0.013 0.000 0.996 105 T HN 0.369 nan 8.240 nan 0.000 0.448 106 N N 3.171 121.861 118.700 -0.018 0.000 2.500 106 N HA 0.375 5.115 4.740 -0.000 0.000 0.236 106 N C -0.627 174.863 175.510 -0.033 0.000 1.022 106 N CA -0.722 52.318 53.050 -0.017 0.000 0.935 106 N CB 0.269 38.744 38.487 -0.020 0.000 1.147 106 N HN 0.296 nan 8.380 nan 0.000 0.512 107 R N 2.040 122.533 120.500 -0.012 0.000 2.234 107 R HA 0.190 4.529 4.340 -0.000 0.000 0.324 107 R C -0.517 175.749 176.300 -0.057 0.000 1.054 107 R CA -0.163 55.901 56.100 -0.060 0.000 0.912 107 R CB 0.676 31.017 30.300 0.068 0.000 1.030 107 R HN 0.534 nan 8.270 nan 0.000 0.455 108 E N 3.483 123.557 120.200 -0.210 0.000 2.165 108 E HA 0.300 4.650 4.350 -0.000 0.000 0.266 108 E C -1.178 175.253 176.600 -0.282 0.000 0.889 108 E CA -0.547 55.777 56.400 -0.127 0.000 0.756 108 E CB 0.670 30.317 29.700 -0.089 0.000 1.131 108 E HN 0.312 nan 8.360 nan 0.000 0.411 109 F N 3.227 123.184 119.950 0.011 0.000 2.444 109 F HA 0.315 4.842 4.527 -0.001 0.000 0.342 109 F C 0.292 176.116 175.800 0.041 0.000 1.121 109 F CA -0.991 57.039 58.000 0.050 0.000 0.997 109 F CB 1.411 40.460 39.000 0.082 0.000 1.130 109 F HN 0.360 nan 8.300 nan 0.000 0.454 110 N N 2.941 121.755 118.700 0.191 0.000 2.558 110 N HA 0.398 5.138 4.740 -0.000 0.000 0.242 110 N C -1.639 173.965 175.510 0.156 0.000 0.979 110 N CA -0.201 52.922 53.050 0.122 0.000 0.931 110 N CB 0.953 39.474 38.487 0.057 0.000 1.122 110 N HN 0.304 nan 8.380 nan 0.000 0.508 111 V N 3.384 123.405 119.914 0.178 0.000 2.439 111 V HA 0.365 4.485 4.120 -0.000 0.000 0.282 111 V C 0.657 176.847 176.094 0.160 0.000 1.039 111 V CA -0.878 61.539 62.300 0.195 0.000 0.913 111 V CB 1.071 33.078 31.823 0.307 0.000 0.983 111 V HN 0.529 nan 8.190 nan 0.000 0.460 112 R N 4.380 124.947 120.500 0.111 0.000 2.435 112 R HA 0.066 4.405 4.340 -0.000 0.000 0.325 112 R C 0.417 176.804 176.300 0.145 0.000 1.149 112 R CA 0.126 56.287 56.100 0.101 0.000 0.995 112 R CB -0.760 29.572 30.300 0.054 0.000 1.008 112 R HN 0.750 nan 8.270 nan 0.000 0.470 113 N N 3.033 121.856 118.700 0.205 0.000 2.294 113 N HA -0.094 4.646 4.740 -0.000 0.000 0.248 113 N C -0.987 174.621 175.510 0.164 0.000 1.242 113 N CA 0.599 53.816 53.050 0.278 0.000 0.848 113 N CB 0.443 39.125 38.487 0.325 0.000 1.084 113 N HN 0.465 nan 8.380 nan 0.000 0.457 114 L N 2.409 123.719 121.223 0.145 0.000 2.287 114 L HA 0.303 4.643 4.340 -0.000 0.000 0.287 114 L C 0.079 176.958 176.870 0.015 0.000 1.022 114 L CA -0.761 54.111 54.840 0.053 0.000 0.814 114 L CB 1.380 43.449 42.059 0.018 0.000 1.217 114 L HN 0.473 nan 8.230 nan 0.000 0.420 115 E N 2.666 122.867 120.200 0.001 0.000 2.104 115 E HA 0.257 4.607 4.350 -0.000 0.000 0.278 115 E C -0.808 175.771 176.600 -0.035 0.000 1.127 115 E CA 0.099 56.486 56.400 -0.021 0.000 0.897 115 E CB 0.808 30.498 29.700 -0.017 0.000 1.043 115 E HN 0.174 nan 8.360 nan 0.000 0.410 116 V N 2.724 122.605 119.914 -0.055 0.000 2.581 116 V HA 0.197 4.316 4.120 -0.000 0.000 0.303 116 V C 0.013 176.072 176.094 -0.059 0.000 1.041 116 V CA -0.995 61.262 62.300 -0.071 0.000 0.907 116 V CB 2.241 33.990 31.823 -0.123 0.000 0.994 116 V HN 0.600 nan 8.190 nan 0.000 0.442 117 S N 3.564 119.235 115.700 -0.048 0.000 2.643 117 S HA 0.026 4.496 4.470 -0.000 0.000 0.329 117 S C 0.216 174.797 174.600 -0.031 0.000 1.193 117 S CA 0.102 58.283 58.200 -0.031 0.000 1.293 117 S CB -0.648 62.541 63.200 -0.018 0.000 1.205 117 S HN 0.708 nan 8.310 nan 0.000 0.550 118 E N 2.496 122.679 120.200 -0.029 0.000 2.351 118 E HA 0.025 4.375 4.350 -0.000 0.000 0.266 118 E C 0.146 176.744 176.600 -0.004 0.000 1.031 118 E CA 0.046 56.433 56.400 -0.022 0.000 0.911 118 E CB 0.455 30.142 29.700 -0.022 0.000 0.986 118 E HN 0.526 nan 8.360 nan 0.000 0.446 119 Q N 2.615 122.420 119.800 0.009 0.000 2.257 119 Q HA 0.081 4.420 4.340 -0.000 0.000 0.255 119 Q C -0.997 175.017 176.000 0.022 0.000 0.920 119 Q CA -0.711 55.111 55.803 0.032 0.000 0.927 119 Q CB 0.888 29.674 28.738 0.080 0.000 1.229 119 Q HN 0.328 nan 8.270 nan 0.000 0.433 120 E N 2.576 122.780 120.200 0.006 0.000 2.463 120 E HA 0.026 4.376 4.350 -0.000 0.000 0.248 120 E C -0.761 175.836 176.600 -0.005 0.000 1.106 120 E CA 0.162 56.559 56.400 -0.006 0.000 0.946 120 E CB -0.250 29.437 29.700 -0.022 0.000 0.971 120 E HN 0.373 nan 8.360 nan 0.000 0.478 121 I N 2.475 123.050 120.570 0.008 0.000 2.352 121 I HA 0.349 4.519 4.170 -0.000 0.000 0.290 121 I C -1.789 174.328 176.117 0.001 0.000 1.036 121 I CA -2.011 59.299 61.300 0.017 0.000 1.336 121 I CB 0.092 38.110 38.000 0.030 0.000 1.407 121 I HN 0.248 nan 8.210 nan 0.000 0.497 122 P HA 0.067 nan 4.420 nan 0.000 0.271 122 P C -0.528 176.766 177.300 -0.009 0.000 1.233 122 P CA -0.277 62.812 63.100 -0.017 0.000 0.789 122 P CB 0.509 32.194 31.700 -0.024 0.000 0.951 123 E N 0.787 120.977 120.200 -0.017 0.000 2.220 123 E HA 0.162 4.512 4.350 -0.000 0.000 0.272 123 E C -0.106 176.481 176.600 -0.021 0.000 1.099 123 E CA -0.159 56.230 56.400 -0.018 0.000 0.907 123 E CB -0.842 28.842 29.700 -0.025 0.000 1.022 123 E HN 0.324 nan 8.360 nan 0.000 0.428 124 I N 1.529 122.092 120.570 -0.011 0.000 2.474 124 I HA 0.356 4.526 4.170 -0.000 0.000 0.287 124 I C 0.242 176.328 176.117 -0.051 0.000 1.048 124 I CA -0.828 60.467 61.300 -0.009 0.000 1.383 124 I CB 0.939 38.959 38.000 0.034 0.000 1.412 124 I HN 0.161 nan 8.210 nan 0.000 0.531 125 N N 4.811 123.446 118.700 -0.109 0.000 2.454 125 N HA 0.131 4.871 4.740 -0.000 0.000 0.260 125 N C 0.687 175.981 175.510 -0.360 0.000 1.218 125 N CA 0.053 52.946 53.050 -0.261 0.000 0.904 125 N CB 1.659 39.916 38.487 -0.384 0.000 1.065 125 N HN 0.700 nan 8.380 nan 0.000 0.462 126 L N 1.760 122.798 121.223 -0.309 0.000 2.102 126 L HA -0.077 4.263 4.340 -0.000 0.000 0.202 126 L C 0.452 177.085 176.870 -0.395 0.000 1.076 126 L CA 0.836 55.536 54.840 -0.233 0.000 0.761 126 L CB -0.151 41.832 42.059 -0.127 0.000 0.921 126 L HN 0.500 nan 8.230 nan 0.000 0.444 127 Q N 0.054 119.579 119.800 -0.459 0.000 2.278 127 Q HA 0.498 4.838 4.340 -0.000 0.000 0.257 127 Q C -1.372 174.291 176.000 -0.561 0.000 0.928 127 Q CA 0.010 55.593 55.803 -0.367 0.000 0.932 127 Q CB 0.720 29.337 28.738 -0.201 0.000 1.221 127 Q HN -0.045 nan 8.270 nan 0.000 0.434 128 F N 0.862 120.748 119.950 -0.107 0.000 2.495 128 F HA 0.329 4.856 4.527 -0.000 0.000 0.327 128 F C 0.779 176.467 175.800 -0.186 0.000 1.103 128 F CA -0.958 56.965 58.000 -0.127 0.000 0.949 128 F CB 1.717 40.637 39.000 -0.133 0.000 1.142 128 F HN 0.565 nan 8.300 nan 0.000 0.457 129 D N 2.253 122.621 120.400 -0.054 0.000 2.263 129 D HA -0.049 4.591 4.640 -0.000 0.000 0.208 129 D C 0.286 176.439 176.300 -0.245 0.000 0.971 129 D CA 1.756 55.651 54.000 -0.174 0.000 0.867 129 D CB 0.349 41.053 40.800 -0.159 0.000 0.929 129 D HN 0.267 nan 8.370 nan 0.000 0.492 130 I N 0.256 120.646 120.570 -0.300 0.000 2.529 130 I HA 0.032 4.201 4.170 -0.000 0.000 0.284 130 I C -0.752 175.191 176.117 -0.291 0.000 1.088 130 I CA -0.444 60.702 61.300 -0.257 0.000 1.062 130 I CB 2.224 40.014 38.000 -0.349 0.000 1.218 130 I HN -0.304 nan 8.210 nan 0.000 0.442 131 S N 4.539 120.164 115.700 -0.125 0.000 2.434 131 S HA 0.851 5.321 4.470 -0.000 0.000 0.318 131 S C -0.199 174.343 174.600 -0.096 0.000 1.062 131 S CA -0.675 57.442 58.200 -0.139 0.000 1.116 131 S CB 1.363 64.502 63.200 -0.103 0.000 0.977 131 S HN 0.663 nan 8.310 nan 0.000 0.480 132 A N 2.980 125.744 122.820 -0.094 0.000 2.343 132 A HA 0.736 5.056 4.320 -0.000 0.000 0.316 132 A C 0.013 177.555 177.584 -0.069 0.000 1.104 132 A CA -0.806 51.207 52.037 -0.040 0.000 0.768 132 A CB 0.974 19.993 19.000 0.032 0.000 1.213 132 A HN 0.611 nan 8.150 nan 0.000 0.456 133 T N 3.671 118.190 114.554 -0.057 0.000 2.781 133 T HA 0.543 4.893 4.350 -0.000 0.000 0.305 133 T C 0.149 174.850 174.700 0.002 0.000 1.001 133 T CA 0.035 62.104 62.100 -0.052 0.000 0.950 133 T CB -0.417 68.406 68.868 -0.074 0.000 0.955 133 T HN 0.640 nan 8.240 nan 0.000 0.471 134 I N -0.237 120.310 120.570 -0.037 0.000 2.957 134 I HA 0.769 4.939 4.170 -0.000 0.000 0.310 134 I C 0.350 176.457 176.117 -0.017 0.000 1.063 134 I CA -1.320 59.928 61.300 -0.086 0.000 1.033 134 I CB 1.969 39.661 38.000 -0.513 0.000 1.230 134 I HN 0.492 nan 8.210 nan 0.000 0.447 135 S N 2.069 117.735 115.700 -0.058 0.000 2.568 135 S HA 0.135 4.605 4.470 -0.000 0.000 0.282 135 S C 0.768 175.325 174.600 -0.072 0.000 1.338 135 S CA -0.195 57.901 58.200 -0.174 0.000 1.045 135 S CB 1.157 64.251 63.200 -0.177 0.000 0.873 135 S HN 0.710 nan 8.310 nan 0.000 0.516 136 S N 1.800 117.470 115.700 -0.049 0.000 2.387 136 S HA -0.080 4.390 4.470 -0.000 0.000 0.226 136 S C 1.274 175.956 174.600 0.137 0.000 1.026 136 S CA 1.087 59.353 58.200 0.109 0.000 0.972 136 S CB -0.535 62.748 63.200 0.139 0.000 0.814 136 S HN 0.821 nan 8.310 nan 0.000 0.477 137 D N 1.550 121.981 120.400 0.051 0.000 2.092 137 D HA -0.055 4.585 4.640 -0.000 0.000 0.193 137 D C 2.184 178.558 176.300 0.123 0.000 0.994 137 D CA 1.409 55.449 54.000 0.065 0.000 0.828 137 D CB -0.839 39.975 40.800 0.025 0.000 0.963 137 D HN 0.418 nan 8.370 nan 0.000 0.450 138 G N -0.238 108.655 108.800 0.156 0.000 2.446 138 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.217 138 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.217 138 G C 1.554 176.668 174.900 0.357 0.000 1.168 138 G CA 0.582 45.882 45.100 0.332 0.000 0.771 138 G HN 0.276 nan 8.290 nan 0.000 0.551 139 F N 1.601 121.557 119.950 0.010 0.000 2.095 139 F HA -0.030 4.496 4.527 -0.000 0.000 0.298 139 F C 2.592 178.453 175.800 0.102 0.000 1.104 139 F CA 2.156 60.166 58.000 0.017 0.000 1.232 139 F CB -0.205 38.769 39.000 -0.044 0.000 0.987 139 F HN 0.143 nan 8.300 nan 0.000 0.475 140 K N -0.047 120.425 120.400 0.119 0.000 2.009 140 K HA -0.192 4.128 4.320 -0.000 0.000 0.210 140 K C 2.256 178.827 176.600 -0.048 0.000 1.049 140 K CA 2.037 58.330 56.287 0.010 0.000 0.929 140 K CB -0.475 32.073 32.500 0.079 0.000 0.714 140 K HN 0.276 nan 8.250 nan 0.000 0.440 141 S N 0.585 116.301 115.700 0.026 0.000 2.365 141 S HA -0.200 4.269 4.470 -0.000 0.000 0.225 141 S C 2.055 176.654 174.600 -0.003 0.000 1.039 141 S CA 1.335 59.548 58.200 0.023 0.000 1.033 141 S CB -0.433 62.804 63.200 0.061 0.000 0.887 141 S HN 0.557 nan 8.310 nan 0.000 0.447 142 A N 1.728 124.566 122.820 0.030 0.000 1.908 142 A HA -0.089 4.231 4.320 -0.000 0.000 0.218 142 A C 2.033 179.552 177.584 -0.109 0.000 1.181 142 A CA 1.294 53.340 52.037 0.015 0.000 0.627 142 A CB -0.603 18.520 19.000 0.204 0.000 0.818 142 A HN 0.404 nan 8.150 nan 0.000 0.445 143 I N -0.197 120.211 120.570 -0.270 0.000 2.133 143 I HA -0.143 4.027 4.170 -0.000 0.000 0.238 143 I C 2.637 178.683 176.117 -0.118 0.000 1.074 143 I CA 1.705 62.854 61.300 -0.251 0.000 1.342 143 I CB -1.670 36.096 38.000 -0.390 0.000 1.053 143 I HN 0.224 nan 8.210 nan 0.000 0.404 144 S N 0.493 116.133 115.700 -0.099 0.000 2.392 144 S HA -0.233 4.237 4.470 -0.000 0.000 0.232 144 S C 1.849 176.426 174.600 -0.038 0.000 1.041 144 S CA 1.512 59.680 58.200 -0.053 0.000 1.026 144 S CB -0.253 62.923 63.200 -0.039 0.000 0.845 144 S HN 0.466 nan 8.310 nan 0.000 0.465 145 E N 0.245 120.422 120.200 -0.038 0.000 2.006 145 E HA -0.093 4.257 4.350 -0.000 0.000 0.192 145 E C 2.166 178.752 176.600 -0.024 0.000 0.993 145 E CA 1.276 57.660 56.400 -0.027 0.000 0.808 145 E CB -0.241 29.443 29.700 -0.025 0.000 0.764 145 E HN 0.230 nan 8.360 nan 0.000 0.449 146 V N 1.214 121.111 119.914 -0.027 0.000 2.469 146 V HA -0.231 3.889 4.120 -0.000 0.000 0.251 146 V C 2.132 178.220 176.094 -0.011 0.000 1.064 146 V CA 1.744 64.034 62.300 -0.017 0.000 1.066 146 V CB -0.328 31.486 31.823 -0.015 0.000 0.667 146 V HN 0.201 nan 8.190 nan 0.000 0.461 147 S N 0.178 115.868 115.700 -0.017 0.000 2.447 147 S HA -0.134 4.336 4.470 -0.000 0.000 0.233 147 S C 1.946 176.542 174.600 -0.006 0.000 1.006 147 S CA 1.534 59.730 58.200 -0.007 0.000 0.957 147 S CB -0.322 62.870 63.200 -0.012 0.000 0.773 147 S HN 0.874 nan 8.310 nan 0.000 0.507 148 T N -0.656 113.892 114.554 -0.010 0.000 3.148 148 T HA 0.150 4.499 4.350 -0.000 0.000 0.253 148 T C 1.269 175.966 174.700 -0.005 0.000 1.134 148 T CA 0.649 62.744 62.100 -0.008 0.000 1.051 148 T CB -0.090 68.771 68.868 -0.011 0.000 0.959 148 T HN 0.371 nan 8.240 nan 0.000 0.525 149 V N -3.978 115.934 119.914 -0.003 0.000 3.480 149 V HA 0.490 4.609 4.120 -0.000 0.000 0.263 149 V C 0.417 176.513 176.094 0.002 0.000 1.442 149 V CA 0.174 62.473 62.300 -0.001 0.000 1.053 149 V CB 0.438 32.260 31.823 -0.002 0.000 0.846 149 V HN 0.397 nan 8.190 nan 0.000 0.440 150 T N 1.379 115.936 114.554 0.005 0.000 2.868 150 T HA 0.499 4.848 4.350 -0.000 0.000 0.306 150 T C -1.199 173.511 174.700 0.017 0.000 1.224 150 T CA 0.431 62.537 62.100 0.010 0.000 1.012 150 T CB 1.999 70.873 68.868 0.011 0.000 1.221 150 T HN 0.512 nan 8.240 nan 0.000 0.499 151 D N 1.159 121.573 120.400 0.024 0.000 2.388 151 D HA 0.234 4.874 4.640 -0.000 0.000 0.221 151 D C -0.154 176.177 176.300 0.052 0.000 1.133 151 D CA -0.303 53.721 54.000 0.039 0.000 0.831 151 D CB -0.049 40.773 40.800 0.037 0.000 0.962 151 D HN 0.193 nan 8.370 nan 0.000 0.502 152 N N 0.657 119.380 118.700 0.038 0.000 2.746 152 N HA 0.155 4.895 4.740 -0.000 0.000 0.250 152 N C -1.036 174.491 175.510 0.029 0.000 1.146 152 N CA -0.416 52.653 53.050 0.032 0.000 0.828 152 N CB 1.932 40.426 38.487 0.011 0.000 1.158 152 N HN -0.061 nan 8.380 nan 0.000 0.519 153 V N 2.124 122.073 119.914 0.057 0.000 2.364 153 V HA 0.082 4.202 4.120 -0.000 0.000 0.252 153 V C 0.630 176.752 176.094 0.046 0.000 1.075 153 V CA -0.478 61.857 62.300 0.058 0.000 1.033 153 V CB 0.111 31.985 31.823 0.085 0.000 1.116 153 V HN 0.198 nan 8.190 nan 0.000 0.488 154 V N 6.505 126.424 119.914 0.010 0.000 2.415 154 V HA 0.125 4.244 4.120 -0.000 0.000 0.267 154 V C 0.306 176.395 176.094 -0.009 0.000 1.042 154 V CA -0.149 62.140 62.300 -0.019 0.000 1.000 154 V CB 0.888 32.706 31.823 -0.009 0.000 1.015 154 V HN 0.573 nan 8.190 nan 0.000 0.478 155 V N 4.882 124.761 119.914 -0.058 0.000 2.407 155 V HA 0.446 4.566 4.120 -0.000 0.000 0.278 155 V C 0.075 176.086 176.094 -0.139 0.000 1.037 155 V CA -0.505 61.695 62.300 -0.166 0.000 0.900 155 V CB 1.411 32.967 31.823 -0.445 0.000 0.983 155 V HN 0.931 nan 8.190 nan 0.000 0.459 156 E N 2.427 122.658 120.200 0.052 0.000 2.238 156 E HA 0.737 5.087 4.350 -0.000 0.000 0.267 156 E C -0.316 176.469 176.600 0.307 0.000 0.887 156 E CA -0.549 55.958 56.400 0.179 0.000 0.769 156 E CB 2.186 31.982 29.700 0.160 0.000 1.187 156 E HN 0.882 nan 8.360 nan 0.000 0.416 157 G N 2.366 111.286 108.800 0.199 0.000 2.701 157 G HA2 0.536 4.496 3.960 -0.000 0.000 0.300 157 G HA3 0.536 4.496 3.960 -0.000 0.000 0.300 157 G C -1.555 173.198 174.900 -0.245 0.000 1.410 157 G CA -0.315 44.868 45.100 0.138 0.000 1.014 157 G HN 0.567 nan 8.290 nan 0.000 0.509 158 H N -0.432 118.671 119.070 0.054 0.000 3.043 158 H HA 0.368 4.923 4.556 -0.000 0.000 0.302 158 H C 0.970 175.778 175.328 -0.866 0.000 1.506 158 H CA -0.623 55.288 56.048 -0.229 0.000 1.282 158 H CB 1.531 31.227 29.762 -0.108 0.000 1.914 158 H HN 0.456 nan 8.280 nan 0.000 0.625 159 E N 0.792 120.425 120.200 -0.946 0.000 2.418 159 E HA -0.117 4.233 4.350 -0.000 0.000 0.197 159 E C -0.145 176.225 176.600 -0.385 0.000 1.026 159 E CA 1.462 57.252 56.400 -1.017 0.000 0.862 159 E CB 0.211 29.539 29.700 -0.619 0.000 0.799 159 E HN 0.779 nan 8.360 nan 0.000 0.518 160 D N 0.576 120.851 120.400 -0.209 0.000 2.318 160 D HA -0.021 4.619 4.640 -0.000 0.000 0.294 160 D C 0.814 177.111 176.300 -0.004 0.000 1.091 160 D CA -0.057 53.894 54.000 -0.083 0.000 0.883 160 D CB -0.195 40.570 40.800 -0.059 0.000 1.545 160 D HN 0.160 nan 8.370 nan 0.000 0.513 161 R N 0.372 120.894 120.500 0.036 0.000 2.711 161 R HA 0.696 5.036 4.340 -0.000 0.000 0.284 161 R C -1.225 175.197 176.300 0.204 0.000 0.968 161 R CA -0.858 55.314 56.100 0.119 0.000 0.924 161 R CB 1.544 31.901 30.300 0.095 0.000 1.162 161 R HN -0.165 nan 8.270 nan 0.000 0.465 162 I N 3.012 123.740 120.570 0.263 0.000 2.410 162 I HA 0.297 4.467 4.170 -0.000 0.000 0.286 162 I C -0.593 175.739 176.117 0.358 0.000 1.009 162 I CA -0.550 60.953 61.300 0.338 0.000 1.111 162 I CB 1.810 40.026 38.000 0.360 0.000 1.262 162 I HN 0.462 nan 8.210 nan 0.000 0.443 163 L N 7.269 128.672 121.223 0.299 0.000 2.272 163 L HA 0.567 4.906 4.340 -0.000 0.000 0.289 163 L C -0.537 176.446 176.870 0.190 0.000 1.032 163 L CA -0.450 54.520 54.840 0.217 0.000 0.810 163 L CB 1.077 43.248 42.059 0.187 0.000 1.205 163 L HN 0.431 nan 8.230 nan 0.000 0.422 164 I N 5.451 126.129 120.570 0.179 0.000 2.359 164 I HA 0.319 4.489 4.170 -0.000 0.000 0.284 164 I C -0.188 175.968 176.117 0.065 0.000 1.018 164 I CA -0.345 61.033 61.300 0.130 0.000 1.173 164 I CB 0.828 38.944 38.000 0.193 0.000 1.326 164 I HN 0.619 nan 8.210 nan 0.000 0.462 165 K N 4.995 125.422 120.400 0.044 0.000 2.480 165 K HA 0.929 5.249 4.320 -0.000 0.000 0.258 165 K C -1.519 175.092 176.600 0.018 0.000 0.990 165 K CA -0.937 55.366 56.287 0.027 0.000 0.857 165 K CB 2.596 35.117 32.500 0.034 0.000 1.384 165 K HN 0.375 nan 8.250 nan 0.000 0.446 166 A N 0.928 123.755 122.820 0.011 0.000 2.330 166 A HA 0.407 4.726 4.320 -0.000 0.000 0.327 166 A C -0.615 176.974 177.584 0.009 0.000 1.155 166 A CA -0.630 51.412 52.037 0.008 0.000 0.803 166 A CB 0.817 19.819 19.000 0.004 0.000 1.208 166 A HN 0.853 nan 8.150 nan 0.000 0.477 167 E N 1.997 122.202 120.200 0.008 0.000 3.157 167 E HA 0.224 4.573 4.350 -0.000 0.000 0.203 167 E C 0.947 177.550 176.600 0.006 0.000 0.982 167 E CA -0.084 56.321 56.400 0.008 0.000 1.217 167 E CB 0.983 30.689 29.700 0.009 0.000 1.123 167 E HN 0.851 nan 8.360 nan 0.000 0.457 168 G N 1.031 109.835 108.800 0.005 0.000 3.152 168 G HA2 -0.087 3.872 3.960 -0.000 0.000 0.157 168 G HA3 -0.087 3.872 3.960 -0.000 0.000 0.157 168 G C 0.880 175.783 174.900 0.004 0.000 1.786 168 G CA -0.001 45.102 45.100 0.005 0.000 1.055 168 G HN 0.189 nan 8.290 nan 0.000 0.528 169 E N -0.705 119.497 120.200 0.003 0.000 2.042 169 E HA 0.065 4.415 4.350 -0.000 0.000 0.189 169 E C 0.653 177.254 176.600 0.002 0.000 0.974 169 E CA 0.251 56.653 56.400 0.002 0.000 0.806 169 E CB 0.093 29.794 29.700 0.002 0.000 0.769 169 E HN 0.262 nan 8.360 nan 0.000 0.451 170 S N 1.215 116.915 115.700 0.001 0.000 2.489 170 S HA 0.161 4.631 4.470 -0.000 0.000 0.277 170 S C -0.801 173.799 174.600 -0.000 0.000 1.230 170 S CA -0.257 57.942 58.200 -0.001 0.000 1.053 170 S CB 1.151 64.350 63.200 -0.002 0.000 0.955 170 S HN 0.152 nan 8.310 nan 0.000 0.488 171 E N 2.648 122.847 120.200 -0.000 0.000 2.081 171 E HA 0.331 4.681 4.350 -0.000 0.000 0.276 171 E C -0.723 175.876 176.600 -0.002 0.000 0.950 171 E CA -0.423 55.978 56.400 0.001 0.000 0.776 171 E CB 1.086 30.788 29.700 0.004 0.000 1.094 171 E HN 0.297 nan 8.360 nan 0.000 0.402 172 V N 2.579 122.492 119.914 -0.002 0.000 2.834 172 V HA 0.412 4.531 4.120 -0.000 0.000 0.313 172 V C 0.075 176.166 176.094 -0.004 0.000 1.060 172 V CA -0.633 61.663 62.300 -0.008 0.000 0.989 172 V CB 1.724 33.541 31.823 -0.010 0.000 1.041 172 V HN 0.704 nan 8.190 nan 0.000 0.459 173 E N 1.589 121.780 120.200 -0.014 0.000 2.551 173 E HA 0.372 4.722 4.350 -0.000 0.000 0.321 173 E C -1.987 174.587 176.600 -0.044 0.000 0.975 173 E CA -0.309 56.084 56.400 -0.011 0.000 0.784 173 E CB 1.825 31.524 29.700 -0.002 0.000 1.493 173 E HN 0.491 nan 8.360 nan 0.000 0.385 174 V N 3.697 123.579 119.914 -0.054 0.000 2.432 174 V HA 0.319 4.439 4.120 -0.000 0.000 0.275 174 V C 0.122 176.083 176.094 -0.222 0.000 1.043 174 V CA -0.307 61.897 62.300 -0.160 0.000 0.925 174 V CB 1.326 33.067 31.823 -0.136 0.000 0.985 174 V HN 0.627 nan 8.190 nan 0.000 0.466 175 E N 4.202 124.188 120.200 -0.357 0.000 2.155 175 E HA 0.492 4.842 4.350 -0.000 0.000 0.264 175 E C -1.693 174.668 176.600 -0.398 0.000 0.886 175 E CA -0.606 55.648 56.400 -0.244 0.000 0.752 175 E CB 1.067 30.705 29.700 -0.103 0.000 1.133 175 E HN 0.559 nan 8.360 nan 0.000 0.414 176 F N 2.781 122.779 119.950 0.081 0.000 2.332 176 F HA 0.344 4.870 4.527 -0.000 0.000 0.368 176 F C 0.145 175.987 175.800 0.070 0.000 1.110 176 F CA -0.550 57.499 58.000 0.081 0.000 1.087 176 F CB 1.602 40.666 39.000 0.107 0.000 1.235 176 F HN 0.219 nan 8.300 nan 0.000 0.470 177 S N 2.155 117.961 115.700 0.176 0.000 2.664 177 S HA 0.375 4.844 4.470 -0.000 0.000 0.304 177 S C 1.013 175.669 174.600 0.093 0.000 1.099 177 S CA -1.125 57.138 58.200 0.105 0.000 1.003 177 S CB 2.264 65.494 63.200 0.050 0.000 1.092 177 S HN 0.597 nan 8.310 nan 0.000 0.525 178 K N 0.923 121.356 120.400 0.054 0.000 2.057 178 K HA -0.138 4.181 4.320 -0.000 0.000 0.206 178 K C 1.414 178.036 176.600 0.037 0.000 1.050 178 K CA 1.762 58.072 56.287 0.038 0.000 0.935 178 K CB -0.204 32.303 32.500 0.012 0.000 0.715 178 K HN 0.736 nan 8.250 nan 0.000 0.439 179 D N -0.924 119.493 120.400 0.028 0.000 2.234 179 D HA -0.107 4.532 4.640 -0.000 0.000 0.205 179 D C 1.672 177.991 176.300 0.032 0.000 0.962 179 D CA 0.989 55.003 54.000 0.023 0.000 0.855 179 D CB -0.558 40.249 40.800 0.012 0.000 0.951 179 D HN -0.081 nan 8.370 nan 0.000 0.500 180 T N -1.169 113.410 114.554 0.041 0.000 3.085 180 T HA 0.222 4.572 4.350 -0.000 0.000 0.263 180 T C 1.494 176.234 174.700 0.067 0.000 1.127 180 T CA 1.353 63.480 62.100 0.045 0.000 1.103 180 T CB -0.688 68.203 68.868 0.038 0.000 0.921 180 T HN 0.512 nan 8.240 nan 0.000 0.510 181 G N -0.282 108.566 108.800 0.080 0.000 2.143 181 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.248 181 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.248 181 G C 0.882 175.867 174.900 0.142 0.000 0.991 181 G CA 0.408 45.565 45.100 0.095 0.000 0.689 181 G HN 0.722 nan 8.290 nan 0.000 0.522 182 G N -0.938 107.970 108.800 0.180 0.000 2.490 182 G HA2 0.337 4.296 3.960 -0.000 0.000 0.211 182 G HA3 0.337 4.296 3.960 -0.000 0.000 0.211 182 G C 0.830 175.905 174.900 0.292 0.000 1.159 182 G CA 0.528 45.800 45.100 0.286 0.000 0.819 182 G HN 0.880 nan 8.290 nan 0.000 0.539 183 L N 2.085 123.457 121.223 0.247 0.000 2.295 183 L HA 0.314 4.654 4.340 -0.000 0.000 0.288 183 L C 1.065 177.998 176.870 0.105 0.000 1.079 183 L CA 0.024 54.965 54.840 0.168 0.000 0.830 183 L CB 1.114 43.277 42.059 0.172 0.000 1.200 183 L HN 0.304 nan 8.230 nan 0.000 0.438 184 Q N 3.142 122.993 119.800 0.084 0.000 1.937 184 Q HA -0.040 4.300 4.340 -0.000 0.000 0.198 184 Q C -0.091 175.890 176.000 -0.032 0.000 0.977 184 Q CA 0.857 56.669 55.803 0.014 0.000 0.836 184 Q CB 0.403 29.093 28.738 -0.079 0.000 0.899 184 Q HN 0.694 nan 8.270 nan 0.000 0.437 185 D N 0.620 120.982 120.400 -0.063 0.000 2.192 185 D HA 0.302 4.941 4.640 -0.000 0.000 0.246 185 D C -1.387 174.892 176.300 -0.034 0.000 1.042 185 D CA -0.229 53.734 54.000 -0.061 0.000 0.847 185 D CB 1.240 41.982 40.800 -0.097 0.000 1.186 185 D HN 0.180 nan 8.370 nan 0.000 0.461 186 L N 3.237 124.448 121.223 -0.019 0.000 2.438 186 L HA 0.458 4.797 4.340 -0.000 0.000 0.270 186 L C -1.239 175.642 176.870 0.018 0.000 0.972 186 L CA -0.508 54.332 54.840 0.001 0.000 0.831 186 L CB 1.878 43.941 42.059 0.007 0.000 1.273 186 L HN 0.493 nan 8.230 nan 0.000 0.405 187 E N 4.342 124.558 120.200 0.027 0.000 2.199 187 E HA 0.468 4.818 4.350 -0.000 0.000 0.265 187 E C -2.085 174.587 176.600 0.121 0.000 0.882 187 E CA -0.532 55.896 56.400 0.047 0.000 0.759 187 E CB 1.931 31.626 29.700 -0.009 0.000 1.148 187 E HN 0.444 nan 8.360 nan 0.000 0.412 188 F N 3.219 123.138 119.950 -0.052 0.000 2.547 188 F HA 0.334 4.861 4.527 -0.000 0.000 0.316 188 F C 0.174 175.948 175.800 -0.043 0.000 1.121 188 F CA -0.418 57.550 58.000 -0.053 0.000 0.911 188 F CB 1.986 40.969 39.000 -0.028 0.000 1.179 188 F HN 0.422 nan 8.300 nan 0.000 0.443 189 S N 3.478 118.787 115.700 -0.651 0.000 2.679 189 S HA 0.352 4.822 4.470 -0.000 0.000 0.258 189 S C -0.266 173.919 174.600 -0.692 0.000 1.068 189 S CA -0.261 57.629 58.200 -0.517 0.000 1.115 189 S CB 0.151 63.191 63.200 -0.267 0.000 1.078 189 S HN 0.636 nan 8.310 nan 0.000 0.603 190 K N 0.960 120.685 120.400 -1.126 0.000 2.688 190 K HA 0.127 4.447 4.320 -0.000 0.000 0.270 190 K C -1.899 174.393 176.600 -0.513 0.000 1.013 190 K CA -0.161 55.710 56.287 -0.693 0.000 0.924 190 K CB 1.332 33.642 32.500 -0.316 0.000 1.378 190 K HN 0.248 nan 8.250 nan 0.000 0.402 191 E N 1.289 121.451 120.200 -0.063 0.000 2.413 191 E HA 0.140 4.489 4.350 -0.000 0.000 0.263 191 E C -0.830 175.798 176.600 0.047 0.000 1.015 191 E CA 0.428 56.929 56.400 0.168 0.000 0.916 191 E CB 1.090 30.912 29.700 0.203 0.000 0.947 191 E HN 0.344 nan 8.360 nan 0.000 0.440 192 S N 2.205 117.947 115.700 0.071 0.000 2.546 192 S HA 0.297 4.767 4.470 -0.000 0.000 0.272 192 S C -0.863 173.882 174.600 0.241 0.000 1.140 192 S CA -0.822 57.468 58.200 0.150 0.000 0.920 192 S CB 1.485 64.790 63.200 0.174 0.000 1.083 192 S HN 0.381 nan 8.310 nan 0.000 0.476 193 K N 3.030 123.531 120.400 0.168 0.000 2.646 193 K HA 0.313 4.633 4.320 -0.000 0.000 0.210 193 K C -1.256 175.375 176.600 0.052 0.000 1.020 193 K CA -0.259 56.096 56.287 0.113 0.000 1.040 193 K CB 0.273 32.819 32.500 0.078 0.000 1.253 193 K HN 0.656 nan 8.250 nan 0.000 0.532 194 N N 0.828 119.538 118.700 0.018 0.000 2.362 194 N HA 0.338 5.078 4.740 -0.000 0.000 0.299 194 N C -1.342 173.951 175.510 -0.362 0.000 1.170 194 N CA -0.388 52.559 53.050 -0.171 0.000 0.825 194 N CB 1.957 40.346 38.487 -0.164 0.000 1.299 194 N HN 0.516 nan 8.380 nan 0.000 0.502 195 S N 0.935 116.332 115.700 -0.505 0.000 2.500 195 S HA 0.593 5.063 4.470 -0.000 0.000 0.301 195 S C -1.365 172.880 174.600 -0.592 0.000 1.092 195 S CA -0.628 57.332 58.200 -0.400 0.000 1.030 195 S CB 0.956 64.054 63.200 -0.170 0.000 1.031 195 S HN 0.471 nan 8.310 nan 0.000 0.483 196 Y N 0.237 120.540 120.300 0.005 0.000 2.499 196 Y HA 0.580 5.130 4.550 -0.000 0.000 0.347 196 Y C 0.712 176.655 175.900 0.071 0.000 0.987 196 Y CA -1.062 57.057 58.100 0.032 0.000 1.044 196 Y CB 1.966 40.444 38.460 0.031 0.000 1.245 196 Y HN 0.728 nan 8.280 nan 0.000 0.461 197 S N 1.449 117.311 115.700 0.271 0.000 2.571 197 S HA 0.178 4.647 4.470 -0.000 0.000 0.297 197 S C 1.119 175.873 174.600 0.258 0.000 1.234 197 S CA 0.211 58.567 58.200 0.259 0.000 1.120 197 S CB 0.069 63.498 63.200 0.382 0.000 0.923 197 S HN 0.862 nan 8.310 nan 0.000 0.504 198 A N 4.631 127.550 122.820 0.164 0.000 1.933 198 A HA -0.123 4.197 4.320 -0.000 0.000 0.218 198 A C 1.958 179.604 177.584 0.103 0.000 1.175 198 A CA 1.653 53.761 52.037 0.118 0.000 0.628 198 A CB -0.585 18.454 19.000 0.065 0.000 0.814 198 A HN 1.001 nan 8.150 nan 0.000 0.444 199 E N -1.971 118.278 120.200 0.083 0.000 2.208 199 E HA -0.188 4.161 4.350 -0.000 0.000 0.193 199 E C 1.656 178.247 176.600 -0.014 0.000 0.988 199 E CA 1.061 57.462 56.400 0.001 0.000 0.828 199 E CB -0.473 29.189 29.700 -0.063 0.000 0.763 199 E HN 0.705 nan 8.360 nan 0.000 0.478 200 Y N 0.835 121.201 120.300 0.111 0.000 2.263 200 Y HA -0.005 4.545 4.550 -0.000 0.000 0.292 200 Y C 2.132 178.149 175.900 0.195 0.000 1.130 200 Y CA 0.946 59.146 58.100 0.166 0.000 1.179 200 Y CB 0.135 38.727 38.460 0.221 0.000 0.998 200 Y HN 0.011 nan 8.280 nan 0.000 0.532 201 L N -0.400 121.035 121.223 0.353 0.000 2.056 201 L HA -0.247 4.092 4.340 -0.000 0.000 0.207 201 L C 2.294 179.236 176.870 0.120 0.000 1.078 201 L CA 1.461 56.471 54.840 0.282 0.000 0.749 201 L CB -0.490 41.713 42.059 0.239 0.000 0.901 201 L HN 0.267 nan 8.230 nan 0.000 0.433 202 D N 0.138 120.580 120.400 0.071 0.000 2.149 202 D HA -0.229 4.411 4.640 -0.000 0.000 0.198 202 D C 1.473 177.760 176.300 -0.022 0.000 0.990 202 D CA 1.370 55.376 54.000 0.010 0.000 0.839 202 D CB 0.094 40.891 40.800 -0.007 0.000 0.948 202 D HN 0.334 nan 8.370 nan 0.000 0.460 203 D N 0.062 120.444 120.400 -0.030 0.000 2.104 203 D HA -0.124 4.516 4.640 -0.000 0.000 0.194 203 D C 1.976 178.202 176.300 -0.123 0.000 0.994 203 D CA 0.614 54.572 54.000 -0.069 0.000 0.830 203 D CB -0.172 40.599 40.800 -0.047 0.000 0.959 203 D HN 0.163 nan 8.370 nan 0.000 0.452 204 V N 0.991 120.793 119.914 -0.187 0.000 3.623 204 V HA -0.002 4.118 4.120 -0.000 0.000 0.271 204 V C 2.258 178.268 176.094 -0.140 0.000 1.248 204 V CA 0.184 62.303 62.300 -0.302 0.000 1.156 204 V CB -0.156 31.202 31.823 -0.775 0.000 0.870 204 V HN 0.177 nan 8.190 nan 0.000 0.453 205 L N 0.786 121.981 121.223 -0.047 0.000 2.129 205 L HA -0.208 4.131 4.340 -0.000 0.000 0.212 205 L C 2.671 179.508 176.870 -0.056 0.000 1.087 205 L CA 1.964 56.809 54.840 0.007 0.000 0.757 205 L CB -0.710 41.351 42.059 0.002 0.000 0.896 205 L HN 0.604 nan 8.230 nan 0.000 0.434 206 S N -0.190 115.449 115.700 -0.102 0.000 2.465 206 S HA -0.147 4.323 4.470 -0.000 0.000 0.241 206 S C 1.800 176.272 174.600 -0.212 0.000 1.000 206 S CA 0.863 58.987 58.200 -0.126 0.000 0.964 206 S CB -0.595 62.538 63.200 -0.111 0.000 0.763 206 S HN 0.438 nan 8.310 nan 0.000 0.512 207 L N 2.019 123.044 121.223 -0.329 0.000 2.376 207 L HA -0.013 4.327 4.340 -0.000 0.000 0.219 207 L C 2.672 179.011 176.870 -0.885 0.000 1.133 207 L CA 1.316 55.760 54.840 -0.660 0.000 0.816 207 L CB -1.125 40.408 42.059 -0.877 0.000 0.933 207 L HN 0.561 nan 8.230 nan 0.000 0.449 208 T N -3.891 110.413 114.554 -0.416 0.000 3.227 208 T HA -0.067 4.283 4.350 -0.000 0.000 0.257 208 T C 1.230 175.887 174.700 -0.071 0.000 1.162 208 T CA 0.408 62.451 62.100 -0.095 0.000 1.051 208 T CB -0.204 68.778 68.868 0.190 0.000 0.953 208 T HN 0.229 nan 8.240 nan 0.000 0.535 209 K N 0.110 120.417 120.400 -0.155 0.000 2.514 209 K HA 0.427 4.747 4.320 -0.000 0.000 0.207 209 K C 0.859 177.401 176.600 -0.097 0.000 1.035 209 K CA -0.138 56.093 56.287 -0.093 0.000 1.113 209 K CB 0.284 32.733 32.500 -0.085 0.000 0.846 209 K HN 0.352 nan 8.250 nan 0.000 0.491 210 L N -0.264 120.883 121.223 -0.127 0.000 2.515 210 L HA 0.110 4.450 4.340 -0.000 0.000 0.223 210 L C 0.437 177.313 176.870 0.009 0.000 1.079 210 L CA 0.038 54.827 54.840 -0.084 0.000 0.857 210 L CB 0.643 42.603 42.059 -0.164 0.000 1.050 210 L HN 0.031 nan 8.230 nan 0.000 0.476 211 S N -3.153 112.584 115.700 0.062 0.000 2.550 211 S HA 0.287 4.757 4.470 -0.000 0.000 0.270 211 S C -0.362 174.287 174.600 0.082 0.000 1.145 211 S CA -0.810 57.455 58.200 0.107 0.000 0.852 211 S CB 1.775 65.083 63.200 0.180 0.000 1.119 211 S HN -0.113 nan 8.310 nan 0.000 0.465 212 D N 0.116 120.547 120.400 0.051 0.000 2.178 212 D HA 0.091 4.731 4.640 -0.000 0.000 0.201 212 D C -0.417 175.705 176.300 -0.297 0.000 0.980 212 D CA 1.846 55.772 54.000 -0.123 0.000 0.842 212 D CB -0.148 40.571 40.800 -0.136 0.000 0.948 212 D HN 0.593 nan 8.370 nan 0.000 0.472 213 Y N -1.157 119.173 120.300 0.050 0.000 2.446 213 Y HA 0.472 5.022 4.550 -0.000 0.000 0.345 213 Y C -0.215 175.674 175.900 -0.018 0.000 0.984 213 Y CA -1.205 56.901 58.100 0.009 0.000 1.058 213 Y CB 2.110 40.567 38.460 -0.006 0.000 1.220 213 Y HN -0.373 nan 8.280 nan 0.000 0.455 214 V N 3.890 123.812 119.914 0.014 0.000 2.448 214 V HA 0.424 4.544 4.120 -0.000 0.000 0.295 214 V C -0.692 175.239 176.094 -0.271 0.000 1.025 214 V CA -1.030 61.102 62.300 -0.280 0.000 0.859 214 V CB 1.451 32.929 31.823 -0.575 0.000 0.988 214 V HN 0.794 nan 8.190 nan 0.000 0.431 215 K N 7.121 127.373 120.400 -0.246 0.000 2.142 215 K HA 0.345 4.664 4.320 -0.000 0.000 0.250 215 K C -0.027 176.391 176.600 -0.303 0.000 1.148 215 K CA -0.332 55.835 56.287 -0.199 0.000 1.040 215 K CB 0.184 32.608 32.500 -0.126 0.000 1.569 215 K HN 0.810 nan 8.250 nan 0.000 0.361 216 I N 2.322 122.701 120.570 -0.317 0.000 2.517 216 I HA 0.033 4.202 4.170 -0.000 0.000 0.285 216 I C -1.029 174.993 176.117 -0.158 0.000 1.106 216 I CA 0.426 61.558 61.300 -0.280 0.000 1.402 216 I CB 0.558 38.422 38.000 -0.227 0.000 1.399 216 I HN 0.391 nan 8.210 nan 0.000 0.535 217 S N 7.786 123.311 115.700 -0.292 0.000 2.557 217 S HA 0.779 5.248 4.470 -0.000 0.000 0.291 217 S C -0.802 173.625 174.600 -0.288 0.000 1.116 217 S CA -0.519 57.402 58.200 -0.466 0.000 0.992 217 S CB 1.568 64.171 63.200 -0.995 0.000 1.028 217 S HN 0.676 nan 8.310 nan 0.000 0.484 218 F N -0.593 119.350 119.950 -0.012 0.000 3.090 218 F HA 0.982 5.509 4.527 -0.000 0.000 0.324 218 F C -0.131 175.840 175.800 0.286 0.000 1.189 218 F CA -0.822 57.320 58.000 0.236 0.000 0.907 218 F CB 0.755 39.859 39.000 0.175 0.000 1.445 218 F HN 0.844 nan 8.300 nan 0.000 0.500 219 G N -0.004 109.096 108.800 0.500 0.000 2.523 219 G HA2 0.330 4.290 3.960 -0.000 0.000 0.291 219 G HA3 0.330 4.290 3.960 -0.000 0.000 0.291 219 G C -2.348 172.717 174.900 0.275 0.000 1.450 219 G CA -1.268 43.985 45.100 0.255 0.000 0.790 219 G HN 0.668 nan 8.290 nan 0.000 0.496 220 N N 0.723 119.513 118.700 0.150 0.000 2.468 220 N HA 0.192 4.931 4.740 -0.000 0.000 0.265 220 N C 0.705 176.254 175.510 0.065 0.000 1.199 220 N CA 0.515 53.623 53.050 0.097 0.000 0.928 220 N CB 1.038 39.557 38.487 0.055 0.000 1.059 220 N HN 0.734 nan 8.380 nan 0.000 0.467 221 Q N -1.057 118.772 119.800 0.047 0.000 2.393 221 Q HA -0.259 4.080 4.340 -0.000 0.000 0.235 221 Q C -0.701 175.335 176.000 0.059 0.000 0.823 221 Q CA 1.356 57.178 55.803 0.031 0.000 1.284 221 Q CB -0.918 27.826 28.738 0.011 0.000 1.669 221 Q HN 0.560 nan 8.270 nan 0.000 0.597 222 K N 0.401 120.874 120.400 0.122 0.000 2.203 222 K HA 0.483 4.803 4.320 -0.000 0.000 0.251 222 K C -2.585 174.197 176.600 0.304 0.000 0.944 222 K CA -2.305 54.075 56.287 0.155 0.000 0.829 222 K CB 1.609 34.185 32.500 0.128 0.000 1.125 222 K HN -0.229 nan 8.250 nan 0.000 0.430 223 P HA -0.016 nan 4.420 nan 0.000 0.269 223 P C -0.889 176.590 177.300 0.297 0.000 1.209 223 P CA -0.538 62.737 63.100 0.293 0.000 0.776 223 P CB 0.419 32.214 31.700 0.159 0.000 0.876 224 L N 2.625 123.772 121.223 -0.125 0.000 2.331 224 L HA 0.258 4.598 4.340 -0.000 0.000 0.278 224 L C -0.143 176.567 176.870 -0.267 0.000 1.106 224 L CA 0.495 55.085 54.840 -0.417 0.000 0.824 224 L CB 0.008 41.273 42.059 -1.323 0.000 1.142 224 L HN 0.309 nan 8.230 nan 0.000 0.443 225 Q N 5.595 125.217 119.800 -0.297 0.000 2.327 225 Q HA 0.413 4.753 4.340 -0.000 0.000 0.270 225 Q C -1.789 173.999 176.000 -0.353 0.000 1.022 225 Q CA -0.623 54.978 55.803 -0.337 0.000 0.773 225 Q CB 1.320 29.734 28.738 -0.539 0.000 1.251 225 Q HN 0.751 nan 8.270 nan 0.000 0.457 226 L N 4.641 125.720 121.223 -0.240 0.000 2.257 226 L HA 0.461 4.800 4.340 -0.000 0.000 0.290 226 L C -0.575 176.029 176.870 -0.444 0.000 1.044 226 L CA -0.511 54.070 54.840 -0.433 0.000 0.810 226 L CB 0.488 42.360 42.059 -0.312 0.000 1.193 226 L HN 0.541 nan 8.230 nan 0.000 0.425 227 F N 4.071 123.606 119.950 -0.691 0.000 2.375 227 F HA 0.472 4.999 4.527 -0.000 0.000 0.361 227 F C -0.694 174.776 175.800 -0.550 0.000 1.117 227 F CA -0.521 57.211 58.000 -0.447 0.000 1.037 227 F CB 0.797 39.627 39.000 -0.282 0.000 1.192 227 F HN 0.178 nan 8.300 nan 0.000 0.452 228 F N 5.324 125.069 119.950 -0.342 0.000 2.303 228 F HA 0.306 4.833 4.527 -0.000 0.000 0.368 228 F C 0.342 175.988 175.800 -0.256 0.000 1.105 228 F CA -0.689 57.190 58.000 -0.203 0.000 1.153 228 F CB 0.231 39.130 39.000 -0.168 0.000 1.362 228 F HN 0.439 nan 8.300 nan 0.000 0.511 232 G N 0.329 109.148 108.800 0.032 0.000 2.317 232 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.227 232 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.227 232 G C 0.824 175.736 174.900 0.020 0.000 1.042 232 G CA 0.429 45.544 45.100 0.025 0.000 0.623 232 G HN 1.617 nan 8.290 nan 0.000 0.509 233 G N -0.716 108.100 108.800 0.025 0.000 2.198 233 G HA2 0.383 4.342 3.960 -0.000 0.000 0.156 233 G HA3 0.383 4.342 3.960 -0.000 0.000 0.156 233 G C 0.978 175.891 174.900 0.022 0.000 1.012 233 G CA 0.849 45.968 45.100 0.030 0.000 0.692 233 G HN 1.997 nan 8.290 nan 0.000 0.492 234 G N 0.689 109.492 108.800 0.005 0.000 2.356 234 G HA2 0.477 4.437 3.960 -0.000 0.000 0.273 234 G HA3 0.477 4.437 3.960 -0.000 0.000 0.273 234 G C -0.026 174.848 174.900 -0.044 0.000 1.213 234 G CA -0.051 45.036 45.100 -0.020 0.000 0.955 234 G HN 0.361 nan 8.290 nan 0.000 0.454 235 K N 2.353 122.707 120.400 -0.076 0.000 2.367 235 K HA 0.406 4.726 4.320 -0.000 0.000 0.263 235 K C -0.729 175.733 176.600 -0.230 0.000 1.000 235 K CA -0.573 55.580 56.287 -0.224 0.000 0.891 235 K CB 2.376 34.795 32.500 -0.135 0.000 1.117 235 K HN 0.263 nan 8.250 nan 0.000 0.443 236 V N 2.709 122.469 119.914 -0.257 0.000 2.398 236 V HA 0.371 4.491 4.120 -0.000 0.000 0.286 236 V C -0.199 175.833 176.094 -0.102 0.000 1.026 236 V CA -0.604 61.635 62.300 -0.101 0.000 0.868 236 V CB 1.703 33.511 31.823 -0.024 0.000 0.982 236 V HN 0.730 nan 8.190 nan 0.000 0.443 237 T N 4.492 119.040 114.554 -0.010 0.000 2.861 237 T HA 0.530 4.880 4.350 -0.000 0.000 0.287 237 T C -1.413 173.424 174.700 0.228 0.000 1.003 237 T CA -0.398 61.738 62.100 0.061 0.000 0.977 237 T CB 1.422 70.337 68.868 0.079 0.000 0.996 237 T HN 0.513 nan 8.240 nan 0.000 0.448 238 Y N 3.550 123.900 120.300 0.084 0.000 2.350 238 Y HA 0.625 5.175 4.550 -0.000 0.000 0.338 238 Y C -1.339 174.584 175.900 0.037 0.000 0.961 238 Y CA -1.859 56.292 58.100 0.085 0.000 1.100 238 Y CB 0.958 39.506 38.460 0.147 0.000 1.179 238 Y HN 0.463 nan 8.280 nan 0.000 0.454 239 L N 8.579 129.609 121.223 -0.322 0.000 2.319 239 L HA 0.509 4.849 4.340 -0.000 0.000 0.281 239 L C -1.930 174.581 176.870 -0.598 0.000 1.005 239 L CA -0.919 53.732 54.840 -0.315 0.000 0.828 239 L CB 1.311 43.327 42.059 -0.073 0.000 1.227 239 L HN 0.728 nan 8.230 nan 0.000 0.415 240 L N 5.073 125.959 121.223 -0.561 0.000 2.349 240 L HA 0.688 5.027 4.340 -0.000 0.000 0.278 240 L C 0.016 176.801 176.870 -0.141 0.000 0.996 240 L CA -0.166 54.391 54.840 -0.473 0.000 0.825 240 L CB 1.653 43.408 42.059 -0.507 0.000 1.243 240 L HN 0.688 nan 8.230 nan 0.000 0.412 241 A N 6.342 129.118 122.820 -0.074 0.000 2.366 241 A HA 0.678 4.998 4.320 -0.000 0.000 0.249 241 A C -2.388 175.306 177.584 0.184 0.000 1.084 241 A CA -0.926 51.145 52.037 0.057 0.000 0.794 241 A CB -0.646 18.346 19.000 -0.013 0.000 1.034 241 A HN 0.655 nan 8.150 nan 0.000 0.491 242 P HA 0.223 nan 4.420 nan 0.000 0.273 242 P C -0.124 177.175 177.300 -0.001 0.000 1.250 242 P CA -0.358 62.746 63.100 0.007 0.000 0.793 242 P CB 0.532 32.167 31.700 -0.108 0.000 1.011 243 K N 0.000 120.376 120.400 -0.041 0.000 2.780 243 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 243 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 243 K CB 0.000 32.510 32.500 0.017 0.000 1.064 243 K HN 0.000 nan 8.250 nan 0.000 0.543