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 2c63_1_B DATA FIRST_RESID 3 DATA SEQUENCE DREQLLQRAR LAEQAERYDD MASAMKAVTE LNEPLSNEDR NLLSVAYKNV DATA SEQUENCE VGARRSSWRV ISSIEQKTMA DGNEKKLEKV KAYREKIEKE LETVCNDVLS DATA SEQUENCE LLDKFLIKNC NDFQYESKVF YLKMKGDYYR YLAEVASGEK KNSVVEASEA DATA SEQUENCE AYKEAFEISK EQMQPTHPIR LGLALNFSVF YYEIQNAPEQ ACLLAKQAFD DATA SEQUENCE DAIAELDTLN EDSYKDSTLI MQLLRDNLTL WTS 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.290 176.300 -0.016 0.000 2.045 3 D CA 0.000 53.992 54.000 -0.013 0.000 0.868 3 D CB 0.000 40.794 40.800 -0.011 0.000 0.688 4 R N 1.552 122.042 120.500 -0.016 0.000 2.073 4 R HA -0.061 4.279 4.340 -0.000 0.000 0.229 4 R C 1.003 177.295 176.300 -0.015 0.000 1.120 4 R CA 1.064 57.154 56.100 -0.018 0.000 0.967 4 R CB 0.188 30.478 30.300 -0.016 0.000 0.862 4 R HN 0.491 nan 8.270 nan 0.000 0.436 5 E N 0.684 120.877 120.200 -0.011 0.000 2.107 5 E HA -0.160 4.189 4.350 -0.000 0.000 0.191 5 E C 1.998 178.591 176.600 -0.011 0.000 0.982 5 E CA 0.940 57.334 56.400 -0.010 0.000 0.809 5 E CB -0.070 29.626 29.700 -0.007 0.000 0.756 5 E HN 0.467 nan 8.360 nan 0.000 0.459 6 Q N 0.364 120.157 119.800 -0.012 0.000 2.030 6 Q HA -0.127 4.212 4.340 -0.000 0.000 0.204 6 Q C 2.481 178.471 176.000 -0.016 0.000 0.986 6 Q CA 1.198 56.993 55.803 -0.013 0.000 0.843 6 Q CB -0.230 28.500 28.738 -0.013 0.000 0.904 6 Q HN 0.249 nan 8.270 nan 0.000 0.420 7 L N 0.288 121.500 121.223 -0.018 0.000 2.042 7 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 7 L C 2.347 179.206 176.870 -0.018 0.000 1.076 7 L CA 0.959 55.787 54.840 -0.021 0.000 0.749 7 L CB -0.381 41.663 42.059 -0.025 0.000 0.893 7 L HN 0.256 nan 8.230 nan 0.000 0.432 8 L N -0.924 120.290 121.223 -0.015 0.000 2.093 8 L HA -0.200 4.139 4.340 -0.000 0.000 0.208 8 L C 2.686 179.550 176.870 -0.009 0.000 1.085 8 L CA 0.768 55.602 54.840 -0.010 0.000 0.755 8 L CB -0.352 41.703 42.059 -0.007 0.000 0.904 8 L HN 0.282 nan 8.230 nan 0.000 0.435 9 Q N 0.591 120.384 119.800 -0.011 0.000 2.084 9 Q HA -0.244 4.096 4.340 -0.000 0.000 0.202 9 Q C 2.149 178.139 176.000 -0.017 0.000 0.978 9 Q CA 1.721 57.516 55.803 -0.012 0.000 0.844 9 Q CB -0.155 28.576 28.738 -0.012 0.000 0.898 9 Q HN 0.179 nan 8.270 nan 0.000 0.426 10 R N 0.142 120.630 120.500 -0.020 0.000 2.094 10 R HA -0.097 4.243 4.340 -0.000 0.000 0.239 10 R C 2.027 178.308 176.300 -0.032 0.000 1.137 10 R CA 2.114 58.198 56.100 -0.027 0.000 0.943 10 R CB -1.134 29.149 30.300 -0.028 0.000 0.850 10 R HN 0.280 nan 8.270 nan 0.000 0.433 11 A N 0.646 123.451 122.820 -0.025 0.000 1.917 11 A HA -0.206 4.114 4.320 -0.000 0.000 0.219 11 A C 2.282 179.855 177.584 -0.017 0.000 1.182 11 A CA 1.916 53.940 52.037 -0.021 0.000 0.633 11 A CB -0.571 18.425 19.000 -0.006 0.000 0.819 11 A HN 0.455 nan 8.150 nan 0.000 0.448 12 R N -0.814 119.679 120.500 -0.012 0.000 2.081 12 R HA -0.026 4.314 4.340 -0.000 0.000 0.235 12 R C 2.107 178.393 176.300 -0.024 0.000 1.131 12 R CA 1.434 57.528 56.100 -0.009 0.000 0.960 12 R CB -0.468 29.829 30.300 -0.005 0.000 0.856 12 R HN 0.526 nan 8.270 nan 0.000 0.436 13 L N -0.032 121.172 121.223 -0.032 0.000 2.056 13 L HA -0.122 4.218 4.340 -0.000 0.000 0.207 13 L C 2.692 179.520 176.870 -0.070 0.000 1.078 13 L CA 1.125 55.939 54.840 -0.043 0.000 0.749 13 L CB -0.578 41.459 42.059 -0.038 0.000 0.901 13 L HN 0.240 nan 8.230 nan 0.000 0.433 14 A N -0.165 122.605 122.820 -0.082 0.000 1.908 14 A HA -0.292 4.028 4.320 -0.000 0.000 0.218 14 A C 2.253 179.712 177.584 -0.208 0.000 1.181 14 A CA 2.085 54.041 52.037 -0.135 0.000 0.627 14 A CB -0.573 18.357 19.000 -0.117 0.000 0.818 14 A HN 0.495 nan 8.150 nan 0.000 0.445 15 E N -0.489 119.630 120.200 -0.135 0.000 2.051 15 E HA -0.265 4.084 4.350 -0.000 0.000 0.192 15 E C 2.203 178.728 176.600 -0.124 0.000 0.991 15 E CA 1.482 57.812 56.400 -0.118 0.000 0.799 15 E CB -0.173 29.537 29.700 0.016 0.000 0.748 15 E HN 0.768 nan 8.360 nan 0.000 0.449 16 Q N -0.361 119.393 119.800 -0.077 0.000 2.124 16 Q HA -0.101 4.239 4.340 -0.000 0.000 0.202 16 Q C 2.008 177.957 176.000 -0.086 0.000 0.977 16 Q CA 1.291 57.061 55.803 -0.055 0.000 0.850 16 Q CB -0.067 28.649 28.738 -0.035 0.000 0.901 16 Q HN 0.314 nan 8.270 nan 0.000 0.429 17 A N 0.610 123.356 122.820 -0.122 0.000 2.209 17 A HA -0.109 4.211 4.320 -0.000 0.000 0.212 17 A C 0.257 177.721 177.584 -0.200 0.000 1.158 17 A CA 0.532 52.491 52.037 -0.131 0.000 0.742 17 A CB -0.134 18.796 19.000 -0.117 0.000 0.790 17 A HN 0.437 nan 8.150 nan 0.000 0.472 18 E N -1.324 118.668 120.200 -0.347 0.000 2.476 18 E HA -0.205 4.145 4.350 -0.000 0.000 0.251 18 E C -0.448 175.749 176.600 -0.672 0.000 1.130 18 E CA 0.387 56.404 56.400 -0.638 0.000 0.736 18 E CB -1.256 28.325 29.700 -0.198 0.000 1.298 18 E HN 0.680 nan 8.360 nan 0.000 0.400 19 R N 0.623 120.784 120.500 -0.565 0.000 2.755 19 R HA 0.175 4.515 4.340 -0.000 0.000 0.268 19 R C 0.114 176.207 176.300 -0.346 0.000 1.295 19 R CA -0.255 55.646 56.100 -0.332 0.000 1.379 19 R CB 0.204 30.392 30.300 -0.188 0.000 1.170 19 R HN 0.180 nan 8.270 nan 0.000 0.584 20 Y N 0.025 120.299 120.300 -0.043 0.000 2.516 20 Y HA -0.092 4.458 4.550 -0.000 0.000 0.291 20 Y C 1.427 177.263 175.900 -0.107 0.000 1.131 20 Y CA 0.599 58.657 58.100 -0.069 0.000 1.281 20 Y CB 0.166 38.593 38.460 -0.055 0.000 1.013 20 Y HN 0.374 nan 8.280 nan 0.000 0.554 21 D N -0.031 120.390 120.400 0.035 0.000 2.137 21 D HA -0.136 4.503 4.640 -0.000 0.000 0.202 21 D C 1.520 177.786 176.300 -0.056 0.000 0.970 21 D CA 1.211 55.196 54.000 -0.025 0.000 0.837 21 D CB -0.294 40.502 40.800 -0.007 0.000 0.981 21 D HN 0.250 nan 8.370 nan 0.000 0.475 22 D N 0.353 120.718 120.400 -0.057 0.000 2.133 22 D HA -0.150 4.490 4.640 -0.000 0.000 0.195 22 D C 1.998 178.257 176.300 -0.069 0.000 0.997 22 D CA 0.611 54.574 54.000 -0.062 0.000 0.840 22 D CB -0.237 40.521 40.800 -0.071 0.000 0.947 22 D HN 0.170 nan 8.370 nan 0.000 0.452 23 M N 0.130 119.685 119.600 -0.075 0.000 2.077 23 M HA -0.144 4.336 4.480 -0.000 0.000 0.261 23 M C 2.041 178.281 176.300 -0.100 0.000 1.070 23 M CA 1.645 56.909 55.300 -0.060 0.000 1.125 23 M CB 0.019 32.611 32.600 -0.014 0.000 1.339 23 M HN 0.024 nan 8.290 nan 0.000 0.409 24 A N -0.684 122.019 122.820 -0.195 0.000 1.933 24 A HA -0.178 4.141 4.320 -0.000 0.000 0.218 24 A C 2.195 179.644 177.584 -0.226 0.000 1.175 24 A CA 2.165 53.931 52.037 -0.451 0.000 0.628 24 A CB -1.075 17.399 19.000 -0.877 0.000 0.814 24 A HN 0.636 nan 8.150 nan 0.000 0.444 25 S N -0.197 115.426 115.700 -0.128 0.000 2.368 25 S HA -0.039 4.431 4.470 -0.000 0.000 0.225 25 S C 2.161 176.737 174.600 -0.040 0.000 1.030 25 S CA 1.623 59.790 58.200 -0.055 0.000 0.999 25 S CB -0.488 62.688 63.200 -0.040 0.000 0.844 25 S HN 0.837 nan 8.310 nan 0.000 0.459 26 A N 1.754 124.546 122.820 -0.046 0.000 1.898 26 A HA 0.031 4.351 4.320 -0.000 0.000 0.216 26 A C 2.274 179.842 177.584 -0.028 0.000 1.181 26 A CA 1.664 53.680 52.037 -0.035 0.000 0.620 26 A CB -0.570 18.410 19.000 -0.033 0.000 0.819 26 A HN 0.565 nan 8.150 nan 0.000 0.442 27 M N -0.297 119.293 119.600 -0.017 0.000 2.254 27 M HA -0.046 4.433 4.480 -0.000 0.000 0.265 27 M C 1.977 178.289 176.300 0.021 0.000 1.066 27 M CA 1.606 56.914 55.300 0.013 0.000 1.123 27 M CB -1.157 31.476 32.600 0.055 0.000 1.388 27 M HN 0.596 nan 8.290 nan 0.000 0.425 28 K N 0.651 121.079 120.400 0.048 0.000 2.032 28 K HA -0.129 4.191 4.320 -0.000 0.000 0.209 28 K C 1.950 178.489 176.600 -0.102 0.000 1.048 28 K CA 1.732 58.023 56.287 0.007 0.000 0.927 28 K CB -0.057 32.485 32.500 0.070 0.000 0.712 28 K HN 0.208 nan 8.250 nan 0.000 0.441 29 A N 0.686 123.462 122.820 -0.073 0.000 1.933 29 A HA -0.104 4.216 4.320 -0.000 0.000 0.218 29 A C 2.241 179.755 177.584 -0.117 0.000 1.175 29 A CA 1.627 53.608 52.037 -0.093 0.000 0.628 29 A CB -0.593 18.373 19.000 -0.056 0.000 0.814 29 A HN 0.198 nan 8.150 nan 0.000 0.444 30 V N -0.244 119.615 119.914 -0.092 0.000 2.261 30 V HA -0.239 3.881 4.120 -0.000 0.000 0.246 30 V C 2.767 178.774 176.094 -0.145 0.000 1.047 30 V CA 2.522 64.770 62.300 -0.087 0.000 1.015 30 V CB -1.284 30.510 31.823 -0.047 0.000 0.642 30 V HN 0.620 nan 8.190 nan 0.000 0.446 31 T N -0.137 114.301 114.554 -0.194 0.000 2.720 31 T HA -0.235 4.115 4.350 -0.000 0.000 0.268 31 T C 1.609 175.931 174.700 -0.630 0.000 1.037 31 T CA 1.710 63.617 62.100 -0.322 0.000 1.144 31 T CB -0.328 68.349 68.868 -0.318 0.000 0.864 31 T HN 0.616 nan 8.240 nan 0.000 0.444 32 E N 0.736 120.527 120.200 -0.680 0.000 2.516 32 E HA 0.089 4.439 4.350 -0.000 0.000 0.199 32 E C 1.648 178.076 176.600 -0.286 0.000 1.069 32 E CA 0.139 56.063 56.400 -0.793 0.000 0.876 32 E CB -0.276 29.149 29.700 -0.459 0.000 0.843 32 E HN 0.476 nan 8.360 nan 0.000 0.530 33 L N 0.439 121.548 121.223 -0.190 0.000 2.551 33 L HA -0.035 4.305 4.340 -0.000 0.000 0.228 33 L C 0.598 177.460 176.870 -0.013 0.000 1.153 33 L CA 0.076 54.874 54.840 -0.069 0.000 0.851 33 L CB -0.444 41.581 42.059 -0.057 0.000 0.959 33 L HN 0.197 nan 8.230 nan 0.000 0.451 34 N N 0.643 119.343 118.700 -0.001 0.000 2.776 34 N HA -0.201 4.539 4.740 -0.000 0.000 0.250 34 N C -0.345 175.203 175.510 0.063 0.000 1.112 34 N CA 0.750 53.877 53.050 0.128 0.000 0.733 34 N CB -0.694 37.902 38.487 0.181 0.000 1.097 34 N HN 0.518 nan 8.380 nan 0.000 0.558 35 E N -0.382 119.831 120.200 0.020 0.000 2.244 35 E HA 0.525 4.875 4.350 -0.000 0.000 0.266 35 E C -2.338 174.271 176.600 0.016 0.000 0.914 35 E CA -1.944 54.466 56.400 0.017 0.000 0.794 35 E CB 1.026 30.729 29.700 0.005 0.000 1.210 35 E HN 0.100 nan 8.360 nan 0.000 0.414 36 P HA 0.040 nan 4.420 nan 0.000 0.269 36 P C -0.854 176.465 177.300 0.031 0.000 1.209 36 P CA 0.058 63.182 63.100 0.039 0.000 0.776 36 P CB 0.440 32.164 31.700 0.040 0.000 0.876 37 L N 1.471 122.727 121.223 0.055 0.000 2.326 37 L HA 0.295 4.635 4.340 -0.000 0.000 0.278 37 L C 1.245 178.116 176.870 0.003 0.000 1.092 37 L CA -0.559 54.302 54.840 0.034 0.000 0.810 37 L CB 1.014 43.112 42.059 0.064 0.000 1.153 37 L HN 0.500 nan 8.230 nan 0.000 0.439 38 S N 1.530 117.218 115.700 -0.019 0.000 2.641 38 S HA 0.117 4.587 4.470 -0.000 0.000 0.261 38 S C 0.919 175.464 174.600 -0.091 0.000 1.257 38 S CA -0.521 57.656 58.200 -0.039 0.000 0.983 38 S CB 0.763 63.948 63.200 -0.024 0.000 0.990 38 S HN 0.615 nan 8.310 nan 0.000 0.572 39 N N 1.499 120.141 118.700 -0.096 0.000 2.069 39 N HA -0.067 4.672 4.740 -0.000 0.000 0.191 39 N C 2.243 177.685 175.510 -0.113 0.000 1.031 39 N CA 2.011 54.977 53.050 -0.139 0.000 0.852 39 N CB -1.230 37.215 38.487 -0.071 0.000 1.018 39 N HN 0.908 nan 8.380 nan 0.000 0.423 40 E N 1.045 121.213 120.200 -0.053 0.000 2.107 40 E HA -0.113 4.237 4.350 -0.000 0.000 0.191 40 E C 1.556 178.148 176.600 -0.015 0.000 0.982 40 E CA 1.365 57.752 56.400 -0.021 0.000 0.809 40 E CB -0.657 29.040 29.700 -0.006 0.000 0.756 40 E HN 0.330 nan 8.360 nan 0.000 0.459 41 D N -0.128 120.257 120.400 -0.024 0.000 2.117 41 D HA -0.095 4.545 4.640 -0.000 0.000 0.197 41 D C 2.083 178.384 176.300 0.001 0.000 0.987 41 D CA 1.106 55.102 54.000 -0.006 0.000 0.829 41 D CB -0.281 40.514 40.800 -0.008 0.000 0.961 41 D HN 0.336 nan 8.370 nan 0.000 0.460 42 R N 0.317 120.773 120.500 -0.074 0.000 2.073 42 R HA -0.049 4.291 4.340 -0.000 0.000 0.234 42 R C 1.960 178.270 176.300 0.017 0.000 1.134 42 R CA 0.943 56.964 56.100 -0.132 0.000 0.952 42 R CB -0.071 29.841 30.300 -0.647 0.000 0.850 42 R HN 0.210 nan 8.270 nan 0.000 0.433 43 N N 0.693 119.400 118.700 0.010 0.000 2.166 43 N HA -0.145 4.595 4.740 -0.000 0.000 0.186 43 N C 1.920 177.525 175.510 0.158 0.000 1.019 43 N CA 1.018 54.161 53.050 0.155 0.000 0.856 43 N CB -0.100 38.455 38.487 0.113 0.000 0.993 43 N HN 0.221 nan 8.380 nan 0.000 0.426 44 L N 0.581 121.868 121.223 0.106 0.000 2.042 44 L HA -0.174 4.165 4.340 -0.000 0.000 0.210 44 L C 2.423 179.375 176.870 0.137 0.000 1.076 44 L CA 0.705 55.608 54.840 0.104 0.000 0.749 44 L CB -0.434 41.663 42.059 0.064 0.000 0.893 44 L HN 0.131 nan 8.230 nan 0.000 0.432 45 L N -0.765 120.558 121.223 0.166 0.000 1.994 45 L HA -0.228 4.111 4.340 -0.000 0.000 0.208 45 L C 2.767 179.832 176.870 0.325 0.000 1.071 45 L CA 1.989 56.973 54.840 0.240 0.000 0.745 45 L CB -0.553 41.653 42.059 0.244 0.000 0.892 45 L HN 0.142 nan 8.230 nan 0.000 0.431 46 S N -1.331 114.577 115.700 0.347 0.000 2.353 46 S HA -0.189 4.281 4.470 -0.000 0.000 0.222 46 S C 1.967 176.728 174.600 0.268 0.000 1.035 46 S CA 1.655 60.067 58.200 0.355 0.000 1.025 46 S CB -0.453 62.999 63.200 0.420 0.000 0.902 46 S HN 0.322 nan 8.310 nan 0.000 0.440 47 V N 2.184 122.220 119.914 0.204 0.000 2.287 47 V HA -0.196 3.923 4.120 -0.000 0.000 0.248 47 V C 2.783 178.929 176.094 0.088 0.000 1.053 47 V CA 1.895 64.272 62.300 0.129 0.000 1.027 47 V CB -1.431 30.472 31.823 0.133 0.000 0.646 47 V HN 0.615 nan 8.190 nan 0.000 0.447 48 A N -0.894 121.996 122.820 0.116 0.000 1.851 48 A HA -0.269 4.051 4.320 -0.000 0.000 0.216 48 A C 2.081 179.629 177.584 -0.060 0.000 1.195 48 A CA 2.298 54.359 52.037 0.040 0.000 0.622 48 A CB -0.935 18.022 19.000 -0.072 0.000 0.831 48 A HN 0.563 nan 8.150 nan 0.000 0.444 49 Y N -0.338 120.020 120.300 0.098 0.000 2.293 49 Y HA -0.124 4.426 4.550 0.000 0.000 0.291 49 Y C 2.405 178.416 175.900 0.184 0.000 1.137 49 Y CA 1.748 59.919 58.100 0.118 0.000 1.202 49 Y CB -0.221 38.269 38.460 0.049 0.000 0.990 49 Y HN 0.317 nan 8.280 nan 0.000 0.537 50 K N 0.713 121.284 120.400 0.285 0.000 2.032 50 K HA -0.164 4.156 4.320 -0.000 0.000 0.209 50 K C 1.659 178.224 176.600 -0.058 0.000 1.048 50 K CA 1.814 58.177 56.287 0.126 0.000 0.927 50 K CB -0.315 32.234 32.500 0.083 0.000 0.712 50 K HN 0.262 nan 8.250 nan 0.000 0.441 51 N N -0.205 118.378 118.700 -0.196 0.000 2.142 51 N HA -0.129 4.611 4.740 -0.000 0.000 0.186 51 N C 1.745 177.129 175.510 -0.210 0.000 1.023 51 N CA 1.522 54.331 53.050 -0.402 0.000 0.852 51 N CB -0.063 37.705 38.487 -1.198 0.000 0.998 51 N HN 0.003 nan 8.380 nan 0.000 0.424 52 V N 1.164 121.025 119.914 -0.088 0.000 2.261 52 V HA -0.157 3.963 4.120 -0.000 0.000 0.246 52 V C 2.415 178.526 176.094 0.029 0.000 1.047 52 V CA 1.296 63.598 62.300 0.003 0.000 1.015 52 V CB -0.610 31.216 31.823 0.005 0.000 0.642 52 V HN 0.097 nan 8.190 nan 0.000 0.446 53 V N 0.727 120.689 119.914 0.079 0.000 2.427 53 V HA -0.123 3.997 4.120 -0.000 0.000 0.248 53 V C 2.451 178.477 176.094 -0.113 0.000 1.051 53 V CA 2.231 64.550 62.300 0.032 0.000 1.048 53 V CB -0.644 31.254 31.823 0.125 0.000 0.666 53 V HN 0.591 nan 8.190 nan 0.000 0.456 54 G N -0.690 108.023 108.800 -0.145 0.000 2.440 54 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.218 54 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.218 54 G C 1.786 176.630 174.900 -0.093 0.000 1.154 54 G CA 1.068 46.068 45.100 -0.167 0.000 0.767 54 G HN 0.714 nan 8.290 nan 0.000 0.552 55 A N 0.848 123.632 122.820 -0.060 0.000 1.883 55 A HA -0.094 4.226 4.320 -0.000 0.000 0.217 55 A C 2.491 180.076 177.584 0.003 0.000 1.186 55 A CA 2.144 54.172 52.037 -0.015 0.000 0.624 55 A CB -0.383 18.622 19.000 0.008 0.000 0.822 55 A HN 0.282 nan 8.150 nan 0.000 0.444 56 R N -0.429 120.070 120.500 -0.003 0.000 2.092 56 R HA -0.003 4.336 4.340 -0.000 0.000 0.231 56 R C 2.334 178.658 176.300 0.040 0.000 1.119 56 R CA 1.637 57.747 56.100 0.017 0.000 0.970 56 R CB -0.451 29.852 30.300 0.006 0.000 0.864 56 R HN 0.617 nan 8.270 nan 0.000 0.440 57 R N -0.746 119.737 120.500 -0.028 0.000 2.073 57 R HA -0.069 4.271 4.340 -0.000 0.000 0.234 57 R C 2.400 178.762 176.300 0.104 0.000 1.134 57 R CA 1.679 57.769 56.100 -0.016 0.000 0.952 57 R CB -0.525 29.676 30.300 -0.164 0.000 0.850 57 R HN 0.161 nan 8.270 nan 0.000 0.433 58 S N 0.244 115.973 115.700 0.049 0.000 2.348 58 S HA -0.148 4.322 4.470 -0.000 0.000 0.221 58 S C 1.998 176.654 174.600 0.093 0.000 1.033 58 S CA 1.753 59.992 58.200 0.065 0.000 1.010 58 S CB -0.163 63.054 63.200 0.027 0.000 0.891 58 S HN 0.267 nan 8.310 nan 0.000 0.442 59 S N 0.148 115.898 115.700 0.084 0.000 2.365 59 S HA -0.182 4.288 4.470 -0.000 0.000 0.225 59 S C 1.243 175.902 174.600 0.097 0.000 1.039 59 S CA 1.609 59.854 58.200 0.074 0.000 1.033 59 S CB -0.710 62.518 63.200 0.047 0.000 0.887 59 S HN 0.798 nan 8.310 nan 0.000 0.447 60 W N 2.559 123.834 121.300 -0.041 0.000 2.335 60 W HA -0.128 4.531 4.660 -0.001 0.000 0.311 60 W C 2.324 178.837 176.519 -0.010 0.000 1.213 60 W CA 1.347 58.671 57.345 -0.035 0.000 1.274 60 W CB -0.195 29.244 29.460 -0.035 0.000 1.148 60 W HN 0.139 nan 8.180 nan 0.000 0.498 61 R N -0.442 120.208 120.500 0.250 0.000 2.120 61 R HA -0.143 4.197 4.340 -0.000 0.000 0.234 61 R C 1.905 178.156 176.300 -0.082 0.000 1.123 61 R CA 1.670 57.804 56.100 0.058 0.000 0.975 61 R CB -0.892 29.515 30.300 0.177 0.000 0.866 61 R HN 0.197 nan 8.270 nan 0.000 0.446 62 V N 1.285 121.178 119.914 -0.035 0.000 2.270 62 V HA -0.215 3.904 4.120 -0.000 0.000 0.245 62 V C 2.205 178.249 176.094 -0.084 0.000 1.043 62 V CA 1.458 63.737 62.300 -0.036 0.000 1.014 62 V CB -0.333 31.494 31.823 0.007 0.000 0.645 62 V HN 0.222 nan 8.190 nan 0.000 0.447 63 I N 0.210 120.710 120.570 -0.117 0.000 2.546 63 I HA -0.107 4.063 4.170 -0.000 0.000 0.255 63 I C 2.496 178.466 176.117 -0.246 0.000 1.163 63 I CA 1.221 62.447 61.300 -0.123 0.000 1.457 63 I CB -1.376 36.589 38.000 -0.059 0.000 1.092 63 I HN 0.267 nan 8.210 nan 0.000 0.434 64 S N 0.393 115.817 115.700 -0.461 0.000 2.383 64 S HA -0.153 4.316 4.470 -0.000 0.000 0.227 64 S C 2.239 176.687 174.600 -0.254 0.000 1.026 64 S CA 1.573 59.481 58.200 -0.488 0.000 0.981 64 S CB -0.172 62.514 63.200 -0.856 0.000 0.818 64 S HN 0.476 nan 8.310 nan 0.000 0.472 65 S N 1.420 117.008 115.700 -0.187 0.000 2.356 65 S HA -0.024 4.446 4.470 -0.000 0.000 0.223 65 S C 1.795 176.349 174.600 -0.077 0.000 1.032 65 S CA 0.980 59.119 58.200 -0.101 0.000 1.005 65 S CB -0.446 62.715 63.200 -0.065 0.000 0.867 65 S HN 0.478 nan 8.310 nan 0.000 0.449 66 I N 1.227 121.752 120.570 -0.075 0.000 2.226 66 I HA -0.159 4.011 4.170 -0.000 0.000 0.245 66 I C 2.708 178.793 176.117 -0.053 0.000 1.100 66 I CA 1.654 62.924 61.300 -0.051 0.000 1.374 66 I CB -0.524 37.455 38.000 -0.036 0.000 1.057 66 I HN 0.481 nan 8.210 nan 0.000 0.413 67 E N 0.590 120.745 120.200 -0.075 0.000 2.110 67 E HA -0.233 4.117 4.350 -0.000 0.000 0.193 67 E C 2.308 178.876 176.600 -0.052 0.000 0.988 67 E CA 1.362 57.723 56.400 -0.064 0.000 0.804 67 E CB 0.163 29.809 29.700 -0.090 0.000 0.745 67 E HN 0.410 nan 8.360 nan 0.000 0.458 68 Q N -0.711 119.053 119.800 -0.060 0.000 2.046 68 Q HA -0.153 4.186 4.340 -0.000 0.000 0.200 68 Q C 2.499 178.482 176.000 -0.029 0.000 0.975 68 Q CA 2.105 57.883 55.803 -0.041 0.000 0.836 68 Q CB -0.745 27.967 28.738 -0.043 0.000 0.896 68 Q HN 0.590 nan 8.270 nan 0.000 0.428 69 K N 0.402 120.784 120.400 -0.031 0.000 2.365 69 K HA -0.038 4.282 4.320 -0.000 0.000 0.199 69 K C 2.057 178.646 176.600 -0.019 0.000 1.045 69 K CA 1.573 57.847 56.287 -0.022 0.000 0.962 69 K CB -0.934 31.553 32.500 -0.022 0.000 0.759 69 K HN 0.527 nan 8.250 nan 0.000 0.469 70 T N -0.322 114.219 114.554 -0.022 0.000 2.976 70 T HA 0.075 4.425 4.350 -0.000 0.000 0.257 70 T C 2.638 177.329 174.700 -0.014 0.000 1.051 70 T CA 1.631 63.720 62.100 -0.018 0.000 1.141 70 T CB -0.142 68.715 68.868 -0.019 0.000 0.881 70 T HN 0.583 nan 8.240 nan 0.000 0.461 71 M N 1.629 121.220 119.600 -0.015 0.000 2.059 71 M HA 0.310 4.790 4.480 -0.000 0.000 0.259 71 M C 2.824 179.119 176.300 -0.009 0.000 1.072 71 M CA 2.350 57.644 55.300 -0.011 0.000 1.117 71 M CB -2.060 30.533 32.600 -0.012 0.000 1.320 71 M HN 0.465 nan 8.290 nan 0.000 0.408 72 A N 0.228 123.042 122.820 -0.010 0.000 1.917 72 A HA -0.267 4.053 4.320 -0.000 0.000 0.219 72 A C 1.983 179.563 177.584 -0.008 0.000 1.182 72 A CA 2.068 54.100 52.037 -0.008 0.000 0.633 72 A CB -1.223 17.772 19.000 -0.009 0.000 0.819 72 A HN 0.715 nan 8.150 nan 0.000 0.448 73 D N -1.448 118.947 120.400 -0.009 0.000 2.182 73 D HA 0.010 4.650 4.640 -0.000 0.000 0.201 73 D C 1.686 177.982 176.300 -0.007 0.000 0.986 73 D CA 1.784 55.779 54.000 -0.008 0.000 0.847 73 D CB -0.328 40.466 40.800 -0.010 0.000 0.942 73 D HN 0.702 nan 8.370 nan 0.000 0.467 74 G N 0.710 109.506 108.800 -0.007 0.000 2.176 74 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.253 74 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.253 74 G C 0.425 175.321 174.900 -0.005 0.000 0.979 74 G CA 0.210 45.307 45.100 -0.005 0.000 0.641 74 G HN 0.334 nan 8.290 nan 0.000 0.530 75 N N 1.677 120.373 118.700 -0.007 0.000 2.400 75 N HA 0.451 5.190 4.740 -0.000 0.000 0.278 75 N C 1.380 176.886 175.510 -0.006 0.000 1.247 75 N CA 1.290 54.336 53.050 -0.007 0.000 0.970 75 N CB 0.391 38.873 38.487 -0.009 0.000 1.312 75 N HN 0.752 nan 8.380 nan 0.000 0.488 76 E N 3.219 123.416 120.200 -0.005 0.000 2.170 76 E HA -0.123 4.227 4.350 -0.000 0.000 0.191 76 E C 2.012 178.610 176.600 -0.002 0.000 0.981 76 E CA 1.536 57.934 56.400 -0.003 0.000 0.830 76 E CB -0.862 28.837 29.700 -0.001 0.000 0.775 76 E HN 0.725 nan 8.360 nan 0.000 0.470 77 K N 1.280 121.677 120.400 -0.003 0.000 2.032 77 K HA -0.102 4.218 4.320 -0.000 0.000 0.209 77 K C 2.222 178.818 176.600 -0.006 0.000 1.048 77 K CA 1.970 58.255 56.287 -0.004 0.000 0.927 77 K CB -0.731 31.765 32.500 -0.006 0.000 0.712 77 K HN 0.464 nan 8.250 nan 0.000 0.441 78 K N -0.368 120.027 120.400 -0.009 0.000 2.057 78 K HA -0.083 4.236 4.320 -0.000 0.000 0.207 78 K C 2.197 178.792 176.600 -0.008 0.000 1.049 78 K CA 1.404 57.684 56.287 -0.012 0.000 0.931 78 K CB -0.237 32.253 32.500 -0.015 0.000 0.714 78 K HN 0.212 nan 8.250 nan 0.000 0.440 79 L N 2.006 123.225 121.223 -0.006 0.000 2.083 79 L HA -0.155 4.184 4.340 -0.000 0.000 0.209 79 L C 2.113 178.986 176.870 0.004 0.000 1.083 79 L CA 1.770 56.608 54.840 -0.004 0.000 0.752 79 L CB -0.477 41.579 42.059 -0.004 0.000 0.899 79 L HN 0.278 nan 8.230 nan 0.000 0.433 80 E N -0.863 119.340 120.200 0.006 0.000 2.058 80 E HA -0.233 4.117 4.350 -0.000 0.000 0.194 80 E C 1.967 178.578 176.600 0.020 0.000 0.997 80 E CA 1.192 57.600 56.400 0.012 0.000 0.801 80 E CB 0.095 29.801 29.700 0.009 0.000 0.746 80 E HN 0.376 nan 8.360 nan 0.000 0.450 81 K N 0.064 120.472 120.400 0.013 0.000 2.155 81 K HA -0.048 4.271 4.320 -0.000 0.000 0.203 81 K C 2.127 178.751 176.600 0.040 0.000 1.052 81 K CA 0.572 56.869 56.287 0.018 0.000 0.948 81 K CB 0.038 32.532 32.500 -0.010 0.000 0.728 81 K HN 0.117 nan 8.250 nan 0.000 0.448 82 V N 1.643 121.574 119.914 0.028 0.000 2.453 82 V HA -0.194 3.926 4.120 -0.000 0.000 0.247 82 V C 2.477 178.605 176.094 0.057 0.000 1.048 82 V CA 1.506 63.833 62.300 0.045 0.000 1.049 82 V CB -0.357 31.471 31.823 0.008 0.000 0.672 82 V HN 0.310 nan 8.190 nan 0.000 0.457 83 K N 0.698 121.119 120.400 0.036 0.000 2.026 83 K HA -0.165 4.155 4.320 -0.000 0.000 0.208 83 K C 2.193 178.830 176.600 0.062 0.000 1.048 83 K CA 1.615 57.923 56.287 0.034 0.000 0.929 83 K CB -0.400 32.115 32.500 0.026 0.000 0.713 83 K HN 0.398 nan 8.250 nan 0.000 0.439 84 A N -0.032 122.833 122.820 0.077 0.000 1.978 84 A HA -0.193 4.127 4.320 -0.000 0.000 0.220 84 A C 2.040 179.711 177.584 0.145 0.000 1.170 84 A CA 1.404 53.498 52.037 0.094 0.000 0.636 84 A CB -0.755 18.295 19.000 0.083 0.000 0.810 84 A HN 0.579 nan 8.150 nan 0.000 0.448 85 Y N -0.180 120.127 120.300 0.011 0.000 2.243 85 Y HA -0.026 4.524 4.550 -0.000 0.000 0.293 85 Y C 2.500 178.415 175.900 0.025 0.000 1.124 85 Y CA 1.390 59.499 58.100 0.015 0.000 1.159 85 Y CB -0.308 38.152 38.460 0.001 0.000 1.008 85 Y HN 0.235 nan 8.280 nan 0.000 0.527 86 R N 0.960 121.482 120.500 0.036 0.000 2.096 86 R HA -0.203 4.137 4.340 -0.000 0.000 0.240 86 R C 1.870 178.201 176.300 0.052 0.000 1.139 86 R CA 2.195 58.269 56.100 -0.043 0.000 0.952 86 R CB -0.302 29.946 30.300 -0.086 0.000 0.854 86 R HN 0.520 nan 8.270 nan 0.000 0.436 87 E N 0.107 120.347 120.200 0.067 0.000 2.106 87 E HA -0.201 4.149 4.350 -0.000 0.000 0.192 87 E C 2.043 178.674 176.600 0.052 0.000 0.984 87 E CA 0.980 57.431 56.400 0.085 0.000 0.806 87 E CB -0.070 29.674 29.700 0.074 0.000 0.750 87 E HN 0.320 nan 8.360 nan 0.000 0.458 88 K N 1.283 121.690 120.400 0.012 0.000 2.026 88 K HA -0.158 4.162 4.320 -0.000 0.000 0.208 88 K C 2.115 178.680 176.600 -0.057 0.000 1.048 88 K CA 1.138 57.413 56.287 -0.019 0.000 0.929 88 K CB -0.106 32.378 32.500 -0.027 0.000 0.713 88 K HN 0.037 nan 8.250 nan 0.000 0.439 89 I N 1.281 121.772 120.570 -0.132 0.000 2.286 89 I HA -0.256 3.914 4.170 -0.000 0.000 0.248 89 I C 2.326 178.475 176.117 0.053 0.000 1.115 89 I CA 1.364 62.621 61.300 -0.071 0.000 1.392 89 I CB -0.215 37.728 38.000 -0.094 0.000 1.065 89 I HN 0.316 nan 8.210 nan 0.000 0.418 90 E N 0.902 121.175 120.200 0.122 0.000 2.077 90 E HA -0.275 4.075 4.350 -0.000 0.000 0.193 90 E C 2.572 179.192 176.600 0.034 0.000 0.989 90 E CA 1.821 58.281 56.400 0.101 0.000 0.800 90 E CB -0.115 29.681 29.700 0.160 0.000 0.746 90 E HN 0.522 nan 8.360 nan 0.000 0.452 91 K N 1.335 121.756 120.400 0.035 0.000 2.097 91 K HA -0.183 4.136 4.320 -0.000 0.000 0.205 91 K C 1.672 178.283 176.600 0.019 0.000 1.050 91 K CA 1.554 57.856 56.287 0.025 0.000 0.938 91 K CB -0.664 31.852 32.500 0.027 0.000 0.718 91 K HN 0.188 nan 8.250 nan 0.000 0.442 92 E N 0.001 120.211 120.200 0.016 0.000 2.031 92 E HA -0.141 4.209 4.350 -0.000 0.000 0.193 92 E C 2.149 178.762 176.600 0.023 0.000 0.994 92 E CA 1.265 57.676 56.400 0.018 0.000 0.800 92 E CB -0.237 29.470 29.700 0.011 0.000 0.752 92 E HN 0.479 nan 8.360 nan 0.000 0.447 93 L N 1.442 122.671 121.223 0.011 0.000 2.012 93 L HA -0.259 4.081 4.340 -0.000 0.000 0.210 93 L C 2.220 179.098 176.870 0.014 0.000 1.073 93 L CA 1.703 56.544 54.840 0.001 0.000 0.748 93 L CB -0.130 41.892 42.059 -0.061 0.000 0.891 93 L HN 0.114 nan 8.230 nan 0.000 0.431 94 E N -0.973 119.226 120.200 -0.001 0.000 2.118 94 E HA -0.219 4.131 4.350 -0.000 0.000 0.195 94 E C 1.974 178.580 176.600 0.009 0.000 0.992 94 E CA 1.816 58.217 56.400 0.003 0.000 0.804 94 E CB -0.158 29.543 29.700 0.001 0.000 0.741 94 E HN 0.571 nan 8.360 nan 0.000 0.458 95 T N 0.759 115.323 114.554 0.017 0.000 2.746 95 T HA -0.126 4.224 4.350 -0.000 0.000 0.267 95 T C 2.102 176.817 174.700 0.026 0.000 1.039 95 T CA 1.075 63.185 62.100 0.017 0.000 1.142 95 T CB -0.175 68.708 68.868 0.024 0.000 0.866 95 T HN -0.017 nan 8.240 nan 0.000 0.444 96 V N 0.938 120.887 119.914 0.057 0.000 2.295 96 V HA -0.216 3.903 4.120 -0.000 0.000 0.246 96 V C 2.840 178.956 176.094 0.037 0.000 1.049 96 V CA 1.445 63.806 62.300 0.102 0.000 1.024 96 V CB -0.863 31.061 31.823 0.170 0.000 0.648 96 V HN 0.599 nan 8.190 nan 0.000 0.447 97 C N 0.385 119.728 119.300 0.072 0.000 2.429 97 C HA -0.130 4.330 4.460 -0.000 0.000 0.277 97 C C 2.713 177.622 174.990 -0.135 0.000 1.262 97 C CA 1.026 60.078 59.018 0.057 0.000 1.733 97 C CB -1.437 26.366 27.740 0.104 0.000 2.010 97 C HN 0.631 nan 8.230 nan 0.000 0.483 98 N N 1.204 119.844 118.700 -0.100 0.000 2.188 98 N HA -0.101 4.639 4.740 -0.000 0.000 0.184 98 N C 1.158 176.582 175.510 -0.143 0.000 1.018 98 N CA 1.333 54.309 53.050 -0.124 0.000 0.858 98 N CB -0.562 37.886 38.487 -0.064 0.000 0.989 98 N HN 0.529 nan 8.380 nan 0.000 0.426 99 D N 0.578 120.902 120.400 -0.127 0.000 2.097 99 D HA -0.085 4.555 4.640 -0.000 0.000 0.195 99 D C 2.127 178.242 176.300 -0.308 0.000 0.989 99 D CA 0.538 54.451 54.000 -0.144 0.000 0.827 99 D CB -0.364 40.405 40.800 -0.052 0.000 0.966 99 D HN -0.015 nan 8.370 nan 0.000 0.456 100 V N 0.888 120.485 119.914 -0.528 0.000 2.261 100 V HA -0.225 3.894 4.120 -0.000 0.000 0.246 100 V C 2.636 178.436 176.094 -0.489 0.000 1.047 100 V CA 1.254 63.094 62.300 -0.767 0.000 1.015 100 V CB -0.567 30.528 31.823 -1.213 0.000 0.642 100 V HN 0.206 nan 8.190 nan 0.000 0.446 101 L N -0.012 120.961 121.223 -0.418 0.000 2.129 101 L HA -0.207 4.133 4.340 -0.000 0.000 0.212 101 L C 2.653 179.396 176.870 -0.211 0.000 1.087 101 L CA 1.902 56.544 54.840 -0.330 0.000 0.757 101 L CB -0.621 41.189 42.059 -0.415 0.000 0.896 101 L HN 0.394 nan 8.230 nan 0.000 0.434 102 S N -0.266 115.329 115.700 -0.175 0.000 2.395 102 S HA -0.040 4.430 4.470 -0.000 0.000 0.225 102 S C 1.996 176.573 174.600 -0.038 0.000 1.027 102 S CA 0.541 58.684 58.200 -0.095 0.000 0.965 102 S CB -0.063 63.100 63.200 -0.061 0.000 0.812 102 S HN 0.290 nan 8.310 nan 0.000 0.482 103 L N 1.115 122.308 121.223 -0.050 0.000 2.012 103 L HA -0.146 4.193 4.340 -0.000 0.000 0.210 103 L C 2.438 179.306 176.870 -0.003 0.000 1.073 103 L CA 1.360 56.230 54.840 0.049 0.000 0.748 103 L CB -0.684 41.295 42.059 -0.134 0.000 0.891 103 L HN 0.372 nan 8.230 nan 0.000 0.431 104 L N -0.455 120.684 121.223 -0.141 0.000 2.017 104 L HA -0.252 4.088 4.340 -0.000 0.000 0.208 104 L C 2.335 179.127 176.870 -0.130 0.000 1.073 104 L CA 1.555 56.292 54.840 -0.173 0.000 0.745 104 L CB -0.552 41.411 42.059 -0.160 0.000 0.894 104 L HN 0.302 nan 8.230 nan 0.000 0.432 105 D N -0.066 120.268 120.400 -0.110 0.000 2.097 105 D HA -0.167 4.473 4.640 -0.000 0.000 0.197 105 D C 2.054 178.262 176.300 -0.154 0.000 0.984 105 D CA 1.281 55.217 54.000 -0.106 0.000 0.826 105 D CB 0.199 40.945 40.800 -0.090 0.000 0.973 105 D HN -0.085 nan 8.370 nan 0.000 0.460 106 K N -1.121 119.159 120.400 -0.201 0.000 2.361 106 K HA 0.088 4.408 4.320 -0.000 0.000 0.196 106 K C 1.012 177.168 176.600 -0.740 0.000 1.039 106 K CA 0.469 56.480 56.287 -0.461 0.000 1.001 106 K CB 0.107 32.267 32.500 -0.566 0.000 0.795 106 K HN 0.328 nan 8.250 nan 0.000 0.495 107 F N -1.472 118.396 119.950 -0.136 0.000 2.212 107 F HA 0.179 4.706 4.527 -0.000 0.000 0.262 107 F C 1.819 177.500 175.800 -0.198 0.000 0.906 107 F CA -0.360 57.555 58.000 -0.142 0.000 1.127 107 F CB -0.328 38.592 39.000 -0.134 0.000 1.178 107 F HN -0.270 nan 8.300 nan 0.000 0.779 108 L N 0.459 121.625 121.223 -0.096 0.000 2.023 108 L HA -0.101 4.238 4.340 -0.000 0.000 0.205 108 L C 2.183 178.833 176.870 -0.367 0.000 1.073 108 L CA 1.620 56.188 54.840 -0.453 0.000 0.745 108 L CB -0.524 40.943 42.059 -0.986 0.000 0.900 108 L HN 0.150 nan 8.230 nan 0.000 0.435 109 I N -0.483 119.943 120.570 -0.239 0.000 2.406 109 I HA -0.240 3.929 4.170 -0.000 0.000 0.249 109 I C 2.659 178.742 176.117 -0.056 0.000 1.122 109 I CA 0.887 62.153 61.300 -0.057 0.000 1.431 109 I CB -0.286 37.699 38.000 -0.025 0.000 1.087 109 I HN 0.232 nan 8.210 nan 0.000 0.424 110 K N 1.311 121.658 120.400 -0.087 0.000 2.020 110 K HA -0.232 4.088 4.320 -0.000 0.000 0.212 110 K C 1.481 178.039 176.600 -0.069 0.000 1.050 110 K CA 2.028 58.261 56.287 -0.089 0.000 0.929 110 K CB -0.062 32.361 32.500 -0.130 0.000 0.714 110 K HN 0.265 nan 8.250 nan 0.000 0.443 111 N N 0.024 118.692 118.700 -0.053 0.000 2.398 111 N HA 0.001 4.741 4.740 -0.000 0.000 0.188 111 N C -0.306 175.190 175.510 -0.022 0.000 1.122 111 N CA 0.164 53.198 53.050 -0.028 0.000 0.866 111 N CB -0.337 38.154 38.487 0.006 0.000 0.970 111 N HN 0.124 nan 8.380 nan 0.000 0.462 112 C N 2.937 122.224 119.300 -0.021 0.000 2.648 112 C HA 0.091 4.550 4.460 -0.000 0.000 0.415 112 C C 0.875 175.785 174.990 -0.133 0.000 1.366 112 C CA -0.941 58.061 59.018 -0.027 0.000 1.756 112 C CB -1.490 26.267 27.740 0.028 0.000 2.549 112 C HN 0.491 nan 8.230 nan 0.000 0.597 113 N N 2.233 120.807 118.700 -0.211 0.000 2.408 113 N HA 0.343 5.083 4.740 -0.000 0.000 0.260 113 N C 0.805 175.883 175.510 -0.719 0.000 1.242 113 N CA 0.181 52.952 53.050 -0.464 0.000 0.959 113 N CB 0.321 38.525 38.487 -0.471 0.000 1.201 113 N HN 0.598 nan 8.380 nan 0.000 0.511 114 D N -0.450 119.293 120.400 -1.096 0.000 2.158 114 D HA -0.168 4.472 4.640 -0.000 0.000 0.197 114 D C 1.232 176.902 176.300 -1.051 0.000 0.995 114 D CA 1.745 55.234 54.000 -0.852 0.000 0.846 114 D CB -0.996 39.421 40.800 -0.638 0.000 0.941 114 D HN 0.584 nan 8.370 nan 0.000 0.456 115 F N -0.507 119.097 119.950 -0.577 0.000 2.743 115 F HA 0.210 4.737 4.527 -0.000 0.000 0.297 115 F C 1.804 177.139 175.800 -0.776 0.000 1.131 115 F CA 0.037 57.529 58.000 -0.847 0.000 1.426 115 F CB -0.144 38.685 39.000 -0.285 0.000 1.116 115 F HN -0.022 nan 8.300 nan 0.000 0.583 116 Q N 0.216 119.750 119.800 -0.444 0.000 3.179 116 Q HA 0.052 4.392 4.340 -0.000 0.000 0.328 116 Q C 0.525 176.430 176.000 -0.158 0.000 1.336 116 Q CA -0.232 55.455 55.803 -0.193 0.000 0.939 116 Q CB -1.495 27.188 28.738 -0.093 0.000 1.658 116 Q HN 0.547 nan 8.270 nan 0.000 0.486 117 Y N 0.133 120.453 120.300 0.035 0.000 2.224 117 Y HA -0.186 4.364 4.550 -0.000 0.000 0.289 117 Y C 2.261 178.152 175.900 -0.015 0.000 1.146 117 Y CA 1.403 59.510 58.100 0.012 0.000 1.182 117 Y CB -0.006 38.469 38.460 0.025 0.000 0.983 117 Y HN 0.463 nan 8.280 nan 0.000 0.524 118 E N -0.249 120.021 120.200 0.117 0.000 2.077 118 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 118 E C 2.231 178.807 176.600 -0.041 0.000 0.989 118 E CA 1.516 57.931 56.400 0.026 0.000 0.800 118 E CB -0.080 29.650 29.700 0.049 0.000 0.746 118 E HN 0.317 nan 8.360 nan 0.000 0.452 119 S N 0.087 115.728 115.700 -0.099 0.000 2.371 119 S HA -0.101 4.369 4.470 -0.000 0.000 0.224 119 S C 1.769 176.225 174.600 -0.240 0.000 1.029 119 S CA 0.950 58.968 58.200 -0.304 0.000 0.978 119 S CB -0.099 63.007 63.200 -0.158 0.000 0.833 119 S HN 0.171 nan 8.310 nan 0.000 0.466 120 K N 0.925 121.322 120.400 -0.004 0.000 2.009 120 K HA -0.083 4.236 4.320 -0.000 0.000 0.210 120 K C 1.924 178.575 176.600 0.085 0.000 1.049 120 K CA 1.372 57.715 56.287 0.094 0.000 0.929 120 K CB -0.317 32.233 32.500 0.084 0.000 0.714 120 K HN 0.116 nan 8.250 nan 0.000 0.440 121 V N 0.802 120.756 119.914 0.067 0.000 2.343 121 V HA -0.241 3.879 4.120 -0.000 0.000 0.247 121 V C 1.988 178.112 176.094 0.050 0.000 1.051 121 V CA 1.875 64.212 62.300 0.062 0.000 1.036 121 V CB -0.557 31.294 31.823 0.048 0.000 0.654 121 V HN 0.318 nan 8.190 nan 0.000 0.451 122 F N 0.094 119.950 119.950 -0.157 0.000 2.102 122 F HA -0.212 4.314 4.527 -0.001 0.000 0.298 122 F C 2.245 177.977 175.800 -0.114 0.000 1.105 122 F CA 1.738 59.626 58.000 -0.188 0.000 1.239 122 F CB -0.366 38.429 39.000 -0.341 0.000 0.991 122 F HN 0.182 nan 8.300 nan 0.000 0.474 123 Y N 0.172 120.633 120.300 0.268 0.000 2.263 123 Y HA -0.093 4.457 4.550 -0.001 0.000 0.292 123 Y C 2.323 178.216 175.900 -0.012 0.000 1.130 123 Y CA 1.013 59.194 58.100 0.136 0.000 1.179 123 Y CB -1.159 37.372 38.460 0.118 0.000 0.998 123 Y HN 0.059 nan 8.280 nan 0.000 0.532 124 L N 0.057 121.350 121.223 0.118 0.000 2.093 124 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 124 L C 2.530 179.322 176.870 -0.130 0.000 1.085 124 L CA 1.450 56.283 54.840 -0.011 0.000 0.755 124 L CB -0.468 41.587 42.059 -0.006 0.000 0.904 124 L HN 0.122 nan 8.230 nan 0.000 0.435 125 K N 0.527 120.866 120.400 -0.102 0.000 2.097 125 K HA -0.230 4.090 4.320 -0.000 0.000 0.206 125 K C 2.218 178.702 176.600 -0.193 0.000 1.049 125 K CA 1.532 57.746 56.287 -0.122 0.000 0.933 125 K CB -0.063 32.389 32.500 -0.080 0.000 0.717 125 K HN 0.194 nan 8.250 nan 0.000 0.442 126 M N 1.033 120.541 119.600 -0.155 0.000 2.132 126 M HA -0.179 4.301 4.480 -0.000 0.000 0.263 126 M C 2.209 178.486 176.300 -0.038 0.000 1.065 126 M CA 1.663 56.927 55.300 -0.059 0.000 1.122 126 M CB -0.060 32.542 32.600 0.005 0.000 1.365 126 M HN 0.055 nan 8.290 nan 0.000 0.411 127 K N -0.395 119.938 120.400 -0.112 0.000 2.097 127 K HA -0.118 4.202 4.320 -0.000 0.000 0.206 127 K C 1.822 178.267 176.600 -0.258 0.000 1.049 127 K CA 1.635 57.838 56.287 -0.140 0.000 0.933 127 K CB -0.477 31.978 32.500 -0.075 0.000 0.717 127 K HN 0.476 nan 8.250 nan 0.000 0.442 128 G N 1.084 109.536 108.800 -0.580 0.000 2.421 128 G HA2 -0.262 3.697 3.960 -0.000 0.000 0.216 128 G HA3 -0.262 3.697 3.960 -0.000 0.000 0.216 128 G C 1.023 175.358 174.900 -0.942 0.000 1.171 128 G CA 1.137 45.440 45.100 -1.329 0.000 0.775 128 G HN 0.340 nan 8.290 nan 0.000 0.543 129 D N 0.093 120.143 120.400 -0.584 0.000 2.084 129 D HA -0.100 4.540 4.640 -0.000 0.000 0.194 129 D C 2.198 177.809 176.300 -1.149 0.000 0.990 129 D CA 0.987 54.597 54.000 -0.650 0.000 0.826 129 D CB -0.415 40.102 40.800 -0.472 0.000 0.971 129 D HN 0.426 nan 8.370 nan 0.000 0.453 130 Y N -0.406 119.512 120.300 -0.638 0.000 2.314 130 Y HA -0.144 4.406 4.550 -0.001 0.000 0.293 130 Y C 2.249 177.914 175.900 -0.392 0.000 1.129 130 Y CA 0.632 58.446 58.100 -0.478 0.000 1.201 130 Y CB -0.549 37.728 38.460 -0.306 0.000 0.999 130 Y HN 0.037 nan 8.280 nan 0.000 0.541 131 Y N -0.175 120.000 120.300 -0.209 0.000 2.242 131 Y HA -0.201 4.349 4.550 -0.000 0.000 0.291 131 Y C 2.635 178.437 175.900 -0.163 0.000 1.137 131 Y CA 1.327 59.322 58.100 -0.175 0.000 1.181 131 Y CB -0.497 37.836 38.460 -0.211 0.000 0.989 131 Y HN 0.003 nan 8.280 nan 0.000 0.527 132 R N -0.786 119.642 120.500 -0.120 0.000 2.096 132 R HA -0.205 4.134 4.340 -0.000 0.000 0.235 132 R C 1.649 177.947 176.300 -0.003 0.000 1.127 132 R CA 1.661 57.747 56.100 -0.023 0.000 0.968 132 R CB -0.392 29.908 30.300 -0.000 0.000 0.861 132 R HN 0.275 nan 8.270 nan 0.000 0.440 133 Y N 0.514 120.765 120.300 -0.083 0.000 2.263 133 Y HA -0.084 4.466 4.550 0.000 0.000 0.292 133 Y C 2.042 177.863 175.900 -0.132 0.000 1.130 133 Y CA 0.518 58.531 58.100 -0.145 0.000 1.179 133 Y CB -0.596 37.728 38.460 -0.225 0.000 0.998 133 Y HN 0.027 nan 8.280 nan 0.000 0.532 134 L N -0.580 120.677 121.223 0.056 0.000 2.046 134 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 134 L C 2.656 179.530 176.870 0.008 0.000 1.077 134 L CA 1.192 56.044 54.840 0.021 0.000 0.747 134 L CB -0.849 41.249 42.059 0.065 0.000 0.896 134 L HN 0.196 nan 8.230 nan 0.000 0.432 135 A N -0.132 122.719 122.820 0.051 0.000 1.933 135 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 135 A C 2.121 179.700 177.584 -0.008 0.000 1.175 135 A CA 1.524 53.591 52.037 0.049 0.000 0.628 135 A CB -0.446 18.623 19.000 0.115 0.000 0.814 135 A HN 0.461 nan 8.150 nan 0.000 0.444 136 E N -0.628 119.546 120.200 -0.043 0.000 2.219 136 E HA -0.162 4.188 4.350 -0.000 0.000 0.198 136 E C 1.674 178.095 176.600 -0.299 0.000 0.998 136 E CA 1.745 58.065 56.400 -0.133 0.000 0.818 136 E CB -0.190 29.406 29.700 -0.173 0.000 0.741 136 E HN 0.731 nan 8.360 nan 0.000 0.477 137 V N -3.507 116.206 119.914 -0.336 0.000 3.502 137 V HA 0.453 4.573 4.120 -0.000 0.000 0.288 137 V C 0.665 176.714 176.094 -0.074 0.000 1.461 137 V CA 0.004 62.081 62.300 -0.372 0.000 1.029 137 V CB 0.286 31.670 31.823 -0.732 0.000 0.843 137 V HN 0.058 nan 8.190 nan 0.000 0.438 138 A N 1.912 124.707 122.820 -0.042 0.000 2.448 138 A HA 0.656 4.975 4.320 -0.000 0.000 0.239 138 A C 0.571 178.179 177.584 0.040 0.000 1.080 138 A CA 0.730 52.775 52.037 0.013 0.000 0.779 138 A CB 0.037 19.050 19.000 0.022 0.000 1.026 138 A HN 1.504 nan 8.150 nan 0.000 0.499 139 S N 0.245 115.972 115.700 0.045 0.000 2.536 139 S HA 0.769 5.239 4.470 -0.000 0.000 0.287 139 S C 0.462 175.083 174.600 0.035 0.000 1.101 139 S CA 0.338 58.566 58.200 0.047 0.000 0.950 139 S CB 1.181 64.416 63.200 0.057 0.000 1.056 139 S HN 2.744 nan 8.310 nan 0.000 0.481 140 G N 2.183 111.001 108.800 0.030 0.000 2.536 140 G HA2 -0.239 3.720 3.960 -0.000 0.000 0.280 140 G HA3 -0.239 3.720 3.960 -0.000 0.000 0.280 140 G C 0.850 175.762 174.900 0.020 0.000 1.152 140 G CA 1.155 46.269 45.100 0.023 0.000 0.970 140 G HN 1.627 nan 8.290 nan 0.000 0.549 141 E N -0.170 120.040 120.200 0.017 0.000 2.106 141 E HA 0.100 4.449 4.350 -0.000 0.000 0.192 141 E C 2.892 179.501 176.600 0.014 0.000 0.984 141 E CA 3.234 59.642 56.400 0.013 0.000 0.806 141 E CB -1.132 28.574 29.700 0.011 0.000 0.750 141 E HN 1.917 nan 8.360 nan 0.000 0.458 142 K N 1.296 121.708 120.400 0.020 0.000 2.063 142 K HA -0.121 4.199 4.320 -0.000 0.000 0.208 142 K C 2.225 178.841 176.600 0.028 0.000 1.048 142 K CA 1.925 58.227 56.287 0.025 0.000 0.928 142 K CB -0.668 31.850 32.500 0.030 0.000 0.713 142 K HN 0.443 nan 8.250 nan 0.000 0.442 143 K N 0.406 120.823 120.400 0.028 0.000 2.057 143 K HA -0.122 4.198 4.320 -0.000 0.000 0.207 143 K C 2.024 178.642 176.600 0.030 0.000 1.049 143 K CA 1.648 57.954 56.287 0.032 0.000 0.931 143 K CB -0.263 32.255 32.500 0.029 0.000 0.714 143 K HN 0.566 nan 8.250 nan 0.000 0.440 144 N N 0.007 118.720 118.700 0.021 0.000 2.244 144 N HA -0.085 4.655 4.740 -0.000 0.000 0.183 144 N C 1.687 177.198 175.510 0.002 0.000 1.016 144 N CA 0.916 53.977 53.050 0.018 0.000 0.866 144 N CB 0.074 38.569 38.487 0.013 0.000 0.980 144 N HN 0.123 nan 8.380 nan 0.000 0.430 145 S N 0.713 116.408 115.700 -0.010 0.000 2.355 145 S HA -0.091 4.379 4.470 -0.000 0.000 0.222 145 S C 2.375 176.916 174.600 -0.098 0.000 1.031 145 S CA 1.142 59.314 58.200 -0.047 0.000 0.993 145 S CB -0.281 62.901 63.200 -0.031 0.000 0.859 145 S HN 0.349 nan 8.310 nan 0.000 0.453 146 V N -0.113 119.779 119.914 -0.037 0.000 2.667 146 V HA 0.018 4.138 4.120 -0.000 0.000 0.252 146 V C 1.971 178.044 176.094 -0.034 0.000 1.065 146 V CA 0.973 63.254 62.300 -0.032 0.000 1.083 146 V CB -1.009 30.908 31.823 0.156 0.000 0.692 146 V HN 0.303 nan 8.190 nan 0.000 0.468 147 V N 0.589 120.530 119.914 0.046 0.000 2.343 147 V HA -0.220 3.900 4.120 -0.000 0.000 0.247 147 V C 2.933 179.087 176.094 0.100 0.000 1.051 147 V CA 2.402 64.803 62.300 0.168 0.000 1.036 147 V CB -0.739 31.180 31.823 0.159 0.000 0.654 147 V HN 0.665 nan 8.190 nan 0.000 0.451 148 E N -0.565 119.627 120.200 -0.012 0.000 2.072 148 E HA -0.150 4.200 4.350 -0.000 0.000 0.191 148 E C 2.347 178.826 176.600 -0.202 0.000 0.985 148 E CA 1.134 57.498 56.400 -0.060 0.000 0.801 148 E CB -0.700 28.965 29.700 -0.059 0.000 0.750 148 E HN 0.765 nan 8.360 nan 0.000 0.452 149 A N 0.310 122.902 122.820 -0.379 0.000 1.902 149 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 149 A C 2.367 179.597 177.584 -0.589 0.000 1.181 149 A CA 2.016 53.660 52.037 -0.655 0.000 0.623 149 A CB -0.949 17.207 19.000 -1.407 0.000 0.818 149 A HN 0.380 nan 8.150 nan 0.000 0.443 150 S N -0.702 114.705 115.700 -0.489 0.000 2.353 150 S HA -0.257 4.213 4.470 -0.000 0.000 0.222 150 S C 2.076 176.246 174.600 -0.717 0.000 1.035 150 S CA 1.911 59.792 58.200 -0.533 0.000 1.025 150 S CB -0.373 62.593 63.200 -0.389 0.000 0.902 150 S HN 0.672 nan 8.310 nan 0.000 0.440 151 E N 0.093 119.916 120.200 -0.627 0.000 2.077 151 E HA -0.108 4.242 4.350 -0.000 0.000 0.193 151 E C 2.150 178.585 176.600 -0.274 0.000 0.989 151 E CA 0.965 57.075 56.400 -0.483 0.000 0.800 151 E CB -0.366 29.307 29.700 -0.044 0.000 0.746 151 E HN 0.599 nan 8.360 nan 0.000 0.452 152 A N 1.126 123.813 122.820 -0.222 0.000 1.933 152 A HA -0.123 4.197 4.320 -0.000 0.000 0.218 152 A C 2.348 179.815 177.584 -0.196 0.000 1.175 152 A CA 1.789 53.733 52.037 -0.155 0.000 0.628 152 A CB -0.686 18.231 19.000 -0.139 0.000 0.814 152 A HN 0.407 nan 8.150 nan 0.000 0.444 153 A N -1.224 121.417 122.820 -0.298 0.000 1.855 153 A HA -0.054 4.265 4.320 -0.000 0.000 0.215 153 A C 2.076 179.461 177.584 -0.331 0.000 1.191 153 A CA 1.574 53.433 52.037 -0.296 0.000 0.613 153 A CB -0.885 17.906 19.000 -0.349 0.000 0.829 153 A HN 0.520 nan 8.150 nan 0.000 0.442 154 Y N 0.454 120.420 120.300 -0.557 0.000 2.207 154 Y HA -0.186 4.364 4.550 -0.001 0.000 0.287 154 Y C 2.418 177.882 175.900 -0.728 0.000 1.156 154 Y CA 1.494 59.052 58.100 -0.904 0.000 1.182 154 Y CB -0.385 36.991 38.460 -1.806 0.000 0.979 154 Y HN 0.284 nan 8.280 nan 0.000 0.521 155 K N -0.053 120.177 120.400 -0.284 0.000 2.026 155 K HA -0.236 4.084 4.320 -0.000 0.000 0.208 155 K C 2.144 178.806 176.600 0.104 0.000 1.048 155 K CA 1.670 57.998 56.287 0.069 0.000 0.929 155 K CB -0.218 32.361 32.500 0.130 0.000 0.713 155 K HN 0.372 nan 8.250 nan 0.000 0.439 156 E N 0.467 120.678 120.200 0.019 0.000 2.051 156 E HA -0.196 4.154 4.350 -0.000 0.000 0.192 156 E C 1.950 178.586 176.600 0.061 0.000 0.991 156 E CA 1.070 57.490 56.400 0.034 0.000 0.799 156 E CB -0.060 29.639 29.700 -0.002 0.000 0.748 156 E HN 0.305 nan 8.360 nan 0.000 0.449 157 A N 0.552 123.399 122.820 0.044 0.000 1.917 157 A HA -0.223 4.097 4.320 -0.000 0.000 0.219 157 A C 2.011 179.706 177.584 0.185 0.000 1.182 157 A CA 1.571 53.658 52.037 0.084 0.000 0.633 157 A CB -0.844 18.182 19.000 0.045 0.000 0.819 157 A HN 0.482 nan 8.150 nan 0.000 0.448 158 F N 0.475 120.442 119.950 0.029 0.000 2.234 158 F HA 0.027 4.554 4.527 -0.000 0.000 0.296 158 F C 2.165 178.013 175.800 0.079 0.000 1.089 158 F CA 1.330 59.386 58.000 0.093 0.000 1.343 158 F CB -0.494 38.637 39.000 0.219 0.000 1.040 158 F HN 0.372 nan 8.300 nan 0.000 0.498 159 E N 0.317 120.586 120.200 0.115 0.000 2.070 159 E HA -0.258 4.091 4.350 -0.000 0.000 0.197 159 E C 2.315 178.894 176.600 -0.035 0.000 1.004 159 E CA 2.056 58.458 56.400 0.004 0.000 0.805 159 E CB -0.348 29.381 29.700 0.048 0.000 0.744 159 E HN 0.417 nan 8.360 nan 0.000 0.451 160 I N 0.983 121.559 120.570 0.009 0.000 2.286 160 I HA -0.272 3.898 4.170 -0.000 0.000 0.248 160 I C 2.726 178.812 176.117 -0.051 0.000 1.115 160 I CA 1.226 62.519 61.300 -0.011 0.000 1.392 160 I CB -0.359 37.681 38.000 0.066 0.000 1.065 160 I HN 0.136 nan 8.210 nan 0.000 0.418 161 S N 1.011 116.699 115.700 -0.020 0.000 2.368 161 S HA -0.164 4.305 4.470 -0.000 0.000 0.224 161 S C 1.993 176.530 174.600 -0.105 0.000 1.029 161 S CA 0.826 59.006 58.200 -0.035 0.000 0.988 161 S CB -0.331 62.907 63.200 0.064 0.000 0.838 161 S HN 0.369 nan 8.310 nan 0.000 0.462 162 K N 0.875 121.153 120.400 -0.204 0.000 2.147 162 K HA -0.063 4.257 4.320 -0.000 0.000 0.205 162 K C 2.370 178.885 176.600 -0.142 0.000 1.049 162 K CA 1.483 57.639 56.287 -0.218 0.000 0.936 162 K CB -0.163 32.148 32.500 -0.315 0.000 0.722 162 K HN 0.624 nan 8.250 nan 0.000 0.446 163 E N 0.326 120.442 120.200 -0.139 0.000 2.112 163 E HA -0.130 4.220 4.350 -0.000 0.000 0.190 163 E C 1.653 178.156 176.600 -0.162 0.000 0.979 163 E CA 0.823 57.139 56.400 -0.140 0.000 0.814 163 E CB 0.431 30.041 29.700 -0.151 0.000 0.762 163 E HN 0.178 nan 8.360 nan 0.000 0.460 164 Q N -1.060 118.634 119.800 -0.176 0.000 2.280 164 Q HA 0.254 4.594 4.340 -0.000 0.000 0.228 164 Q C 0.150 176.112 176.000 -0.064 0.000 0.857 164 Q CA 0.230 55.921 55.803 -0.187 0.000 0.939 164 Q CB 1.315 29.862 28.738 -0.317 0.000 1.114 164 Q HN 0.256 nan 8.270 nan 0.000 0.514 165 M N 0.712 120.288 119.600 -0.040 0.000 2.602 165 M HA 0.310 4.790 4.480 -0.000 0.000 0.312 165 M C -0.455 175.873 176.300 0.047 0.000 1.181 165 M CA -0.495 54.822 55.300 0.028 0.000 0.910 165 M CB 2.442 35.030 32.600 -0.020 0.000 1.723 165 M HN -0.165 nan 8.290 nan 0.000 0.459 166 Q N 1.523 121.385 119.800 0.103 0.000 2.373 166 Q HA 0.136 4.476 4.340 -0.000 0.000 0.255 166 Q C -1.700 174.353 176.000 0.088 0.000 0.980 166 Q CA -1.552 54.296 55.803 0.075 0.000 0.882 166 Q CB 0.407 29.187 28.738 0.070 0.000 1.249 166 Q HN 0.316 nan 8.270 nan 0.000 0.438 167 P HA -0.189 nan 4.420 nan 0.000 0.220 167 P C 0.949 178.293 177.300 0.072 0.000 1.144 167 P CA 1.473 64.607 63.100 0.056 0.000 0.800 167 P CB 0.116 31.831 31.700 0.024 0.000 0.772 168 T N -6.442 108.152 114.554 0.067 0.000 3.081 168 T HA -0.026 4.324 4.350 -0.000 0.000 0.250 168 T C 0.910 175.674 174.700 0.106 0.000 1.100 168 T CA -0.112 62.024 62.100 0.060 0.000 1.038 168 T CB -0.886 67.997 68.868 0.025 0.000 0.962 168 T HN 0.093 nan 8.240 nan 0.000 0.516 169 H N 4.048 123.147 119.070 0.049 0.000 3.070 169 H HA 0.094 4.650 4.556 -0.000 0.000 0.313 169 H C -1.497 173.875 175.328 0.073 0.000 0.997 169 H CA -1.704 54.381 56.048 0.062 0.000 1.438 169 H CB 1.402 31.203 29.762 0.066 0.000 1.455 169 H HN 0.075 nan 8.280 nan 0.000 0.575 170 P HA -0.152 nan 4.420 nan 0.000 0.218 170 P C 1.788 179.242 177.300 0.257 0.000 1.148 170 P CA 1.124 64.361 63.100 0.229 0.000 0.822 170 P CB 0.347 32.139 31.700 0.152 0.000 0.784 171 I N -0.529 120.261 120.570 0.367 0.000 2.315 171 I HA -0.180 3.990 4.170 -0.000 0.000 0.248 171 I C 2.984 179.166 176.117 0.109 0.000 1.117 171 I CA 1.150 62.556 61.300 0.176 0.000 1.404 171 I CB -0.421 37.635 38.000 0.092 0.000 1.071 171 I HN -0.130 nan 8.210 nan 0.000 0.419 172 R N 1.159 121.725 120.500 0.110 0.000 2.081 172 R HA -0.137 4.203 4.340 -0.000 0.000 0.235 172 R C 2.338 178.764 176.300 0.209 0.000 1.131 172 R CA 1.350 57.551 56.100 0.170 0.000 0.960 172 R CB -0.129 30.265 30.300 0.157 0.000 0.856 172 R HN 0.306 nan 8.270 nan 0.000 0.436 173 L N -0.731 120.599 121.223 0.178 0.000 2.093 173 L HA -0.061 4.279 4.340 -0.000 0.000 0.208 173 L C 2.502 179.438 176.870 0.111 0.000 1.085 173 L CA 1.366 56.295 54.840 0.148 0.000 0.755 173 L CB -0.550 41.583 42.059 0.122 0.000 0.904 173 L HN 0.428 nan 8.230 nan 0.000 0.435 174 G N -0.174 108.685 108.800 0.098 0.000 2.421 174 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.217 174 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.217 174 G C 1.544 176.465 174.900 0.034 0.000 1.143 174 G CA 0.401 45.538 45.100 0.062 0.000 0.784 174 G HN 0.185 nan 8.290 nan 0.000 0.541 175 L N 1.684 122.934 121.223 0.045 0.000 1.989 175 L HA 0.104 4.443 4.340 -0.000 0.000 0.211 175 L C 3.012 179.829 176.870 -0.088 0.000 1.071 175 L CA 2.321 57.166 54.840 0.008 0.000 0.749 175 L CB -0.982 41.131 42.059 0.090 0.000 0.890 175 L HN 0.222 nan 8.230 nan 0.000 0.431 176 A N -0.620 122.167 122.820 -0.055 0.000 1.917 176 A HA -0.240 4.079 4.320 -0.000 0.000 0.219 176 A C 2.297 179.845 177.584 -0.060 0.000 1.182 176 A CA 2.119 54.068 52.037 -0.148 0.000 0.633 176 A CB -1.103 17.943 19.000 0.077 0.000 0.819 176 A HN 0.529 nan 8.150 nan 0.000 0.448 177 L N 0.165 121.390 121.223 0.004 0.000 1.994 177 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 177 L C 1.885 178.768 176.870 0.022 0.000 1.071 177 L CA 2.474 57.329 54.840 0.024 0.000 0.745 177 L CB -0.641 41.434 42.059 0.027 0.000 0.892 177 L HN 0.349 nan 8.230 nan 0.000 0.431 178 N N -1.378 117.308 118.700 -0.024 0.000 2.270 178 N HA -0.159 4.581 4.740 -0.000 0.000 0.181 178 N C 1.634 177.017 175.510 -0.212 0.000 1.016 178 N CA 0.918 53.941 53.050 -0.045 0.000 0.870 178 N CB -0.406 38.078 38.487 -0.004 0.000 0.979 178 N HN 0.321 nan 8.380 nan 0.000 0.431 179 F N 1.978 121.546 119.950 -0.637 0.000 2.146 179 F HA -0.065 4.461 4.527 -0.000 0.000 0.298 179 F C 2.405 177.971 175.800 -0.390 0.000 1.096 179 F CA 1.029 58.482 58.000 -0.911 0.000 1.275 179 F CB -0.966 37.488 39.000 -0.909 0.000 1.008 179 F HN 0.055 nan 8.300 nan 0.000 0.480 180 S N -0.325 115.345 115.700 -0.050 0.000 2.382 180 S HA -0.150 4.320 4.470 -0.000 0.000 0.228 180 S C 2.164 176.890 174.600 0.211 0.000 1.027 180 S CA 1.464 59.735 58.200 0.118 0.000 0.991 180 S CB -1.264 62.101 63.200 0.275 0.000 0.823 180 S HN 0.149 nan 8.310 nan 0.000 0.469 181 V N 1.179 121.245 119.914 0.252 0.000 2.515 181 V HA -0.057 4.063 4.120 -0.000 0.000 0.250 181 V C 2.075 178.273 176.094 0.173 0.000 1.058 181 V CA 1.785 64.260 62.300 0.292 0.000 1.064 181 V CB -1.121 30.859 31.823 0.261 0.000 0.675 181 V HN 0.544 nan 8.190 nan 0.000 0.461 182 F N 0.538 120.465 119.950 -0.040 0.000 2.065 182 F HA -0.265 4.261 4.527 -0.001 0.000 0.298 182 F C 2.251 178.001 175.800 -0.083 0.000 1.112 182 F CA 1.923 59.879 58.000 -0.074 0.000 1.212 182 F CB -0.511 38.401 39.000 -0.147 0.000 0.975 182 F HN 0.185 nan 8.300 nan 0.000 0.476 183 Y N -1.173 119.074 120.300 -0.089 0.000 2.181 183 Y HA -0.216 4.333 4.550 -0.000 0.000 0.288 183 Y C 2.406 178.105 175.900 -0.335 0.000 1.146 183 Y CA 1.673 59.613 58.100 -0.266 0.000 1.164 183 Y CB -1.560 36.782 38.460 -0.196 0.000 0.982 183 Y HN 0.248 nan 8.280 nan 0.000 0.515 184 Y N 1.254 121.392 120.300 -0.270 0.000 2.089 184 Y HA -0.248 4.302 4.550 -0.000 0.000 0.282 184 Y C 2.401 178.119 175.900 -0.303 0.000 1.139 184 Y CA 2.256 60.067 58.100 -0.482 0.000 1.123 184 Y CB -0.246 37.648 38.460 -0.944 0.000 0.980 184 Y HN 0.336 nan 8.280 nan 0.000 0.493 185 E N -1.483 118.689 120.200 -0.046 0.000 2.472 185 E HA 0.013 4.363 4.350 -0.000 0.000 0.196 185 E C 1.363 177.886 176.600 -0.128 0.000 1.033 185 E CA 0.403 56.775 56.400 -0.047 0.000 0.886 185 E CB 0.122 29.910 29.700 0.147 0.000 0.944 185 E HN 0.376 nan 8.360 nan 0.000 0.492 186 I N 0.970 121.385 120.570 -0.259 0.000 2.899 186 I HA -0.018 4.152 4.170 -0.000 0.000 0.257 186 I C 2.107 178.002 176.117 -0.370 0.000 1.115 186 I CA 0.507 61.614 61.300 -0.321 0.000 1.451 186 I CB -0.682 37.032 38.000 -0.475 0.000 1.251 186 I HN 0.118 nan 8.210 nan 0.000 0.456 187 Q N 1.122 120.610 119.800 -0.520 0.000 2.425 187 Q HA 0.065 4.404 4.340 -0.000 0.000 0.204 187 Q C -0.224 175.636 176.000 -0.232 0.000 0.933 187 Q CA -0.003 55.609 55.803 -0.319 0.000 0.939 187 Q CB -0.100 28.503 28.738 -0.224 0.000 1.044 187 Q HN 0.447 nan 8.270 nan 0.000 0.513 188 N N 0.539 119.062 118.700 -0.295 0.000 2.714 188 N HA -0.194 4.546 4.740 -0.000 0.000 0.252 188 N C -0.586 174.731 175.510 -0.322 0.000 1.014 188 N CA 0.990 53.831 53.050 -0.349 0.000 0.735 188 N CB -1.203 37.126 38.487 -0.264 0.000 0.924 188 N HN 0.207 nan 8.380 nan 0.000 0.540 189 A N -0.254 122.385 122.820 -0.302 0.000 2.969 189 A HA 0.496 4.816 4.320 -0.000 0.000 0.328 189 A C -1.116 176.286 177.584 -0.303 0.000 1.355 189 A CA -1.312 50.567 52.037 -0.263 0.000 1.018 189 A CB 0.723 19.581 19.000 -0.236 0.000 1.159 189 A HN -0.029 nan 8.150 nan 0.000 0.505 190 P HA -0.137 nan 4.420 nan 0.000 0.215 190 P C 1.757 178.977 177.300 -0.133 0.000 1.153 190 P CA 2.246 65.174 63.100 -0.286 0.000 0.853 190 P CB 0.347 31.915 31.700 -0.222 0.000 0.788 191 E N 0.325 120.448 120.200 -0.129 0.000 2.046 191 E HA -0.249 4.101 4.350 -0.000 0.000 0.190 191 E C 2.105 178.634 176.600 -0.118 0.000 0.982 191 E CA 1.503 57.850 56.400 -0.088 0.000 0.800 191 E CB -1.593 28.055 29.700 -0.085 0.000 0.756 191 E HN 0.361 nan 8.360 nan 0.000 0.449 192 Q N -0.622 119.053 119.800 -0.207 0.000 2.084 192 Q HA -0.056 4.284 4.340 -0.000 0.000 0.202 192 Q C 2.481 178.328 176.000 -0.255 0.000 0.978 192 Q CA 1.574 57.183 55.803 -0.323 0.000 0.844 192 Q CB -0.315 28.072 28.738 -0.584 0.000 0.898 192 Q HN 0.564 nan 8.270 nan 0.000 0.426 193 A N -0.059 122.662 122.820 -0.164 0.000 1.883 193 A HA -0.228 4.091 4.320 -0.000 0.000 0.217 193 A C 2.333 179.971 177.584 0.090 0.000 1.186 193 A CA 1.581 53.600 52.037 -0.031 0.000 0.624 193 A CB -1.135 17.730 19.000 -0.224 0.000 0.822 193 A HN 0.628 nan 8.150 nan 0.000 0.444 194 C N -1.116 118.235 119.300 0.085 0.000 2.440 194 C HA 0.030 4.490 4.460 -0.000 0.000 0.278 194 C C 2.637 177.703 174.990 0.126 0.000 1.295 194 C CA 0.894 60.037 59.018 0.209 0.000 1.738 194 C CB -1.369 26.472 27.740 0.169 0.000 1.987 194 C HN 0.629 nan 8.230 nan 0.000 0.492 195 L N -0.144 121.108 121.223 0.048 0.000 2.109 195 L HA -0.102 4.238 4.340 -0.000 0.000 0.207 195 L C 2.457 179.360 176.870 0.056 0.000 1.086 195 L CA 0.887 55.747 54.840 0.034 0.000 0.760 195 L CB -0.506 41.545 42.059 -0.013 0.000 0.910 195 L HN 0.329 nan 8.230 nan 0.000 0.437 196 L N 0.170 121.415 121.223 0.036 0.000 1.994 196 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 196 L C 2.641 179.578 176.870 0.111 0.000 1.071 196 L CA 2.178 57.051 54.840 0.056 0.000 0.745 196 L CB -0.816 41.215 42.059 -0.047 0.000 0.892 196 L HN 0.145 nan 8.230 nan 0.000 0.431 197 A N -0.597 122.306 122.820 0.137 0.000 1.908 197 A HA -0.291 4.028 4.320 -0.000 0.000 0.218 197 A C 2.489 180.166 177.584 0.155 0.000 1.181 197 A CA 2.194 54.322 52.037 0.152 0.000 0.627 197 A CB -0.735 18.370 19.000 0.176 0.000 0.818 197 A HN 0.528 nan 8.150 nan 0.000 0.445 198 K N -0.084 120.394 120.400 0.130 0.000 2.026 198 K HA -0.257 4.063 4.320 -0.000 0.000 0.208 198 K C 2.430 179.131 176.600 0.169 0.000 1.048 198 K CA 1.822 58.183 56.287 0.122 0.000 0.929 198 K CB -0.245 32.302 32.500 0.078 0.000 0.713 198 K HN 0.828 nan 8.250 nan 0.000 0.439 199 Q N -0.188 119.701 119.800 0.148 0.000 2.050 199 Q HA -0.119 4.220 4.340 -0.000 0.000 0.202 199 Q C 1.942 178.050 176.000 0.179 0.000 0.980 199 Q CA 1.620 57.513 55.803 0.149 0.000 0.840 199 Q CB -0.442 28.375 28.738 0.131 0.000 0.898 199 Q HN 0.245 nan 8.270 nan 0.000 0.424 200 A N 0.642 123.593 122.820 0.219 0.000 1.902 200 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 200 A C 1.941 179.638 177.584 0.189 0.000 1.181 200 A CA 1.275 53.446 52.037 0.224 0.000 0.623 200 A CB -0.963 18.192 19.000 0.257 0.000 0.818 200 A HN 0.552 nan 8.150 nan 0.000 0.443 201 F N 1.167 121.161 119.950 0.074 0.000 2.046 201 F HA -0.230 4.297 4.527 -0.000 0.000 0.297 201 F C 1.934 177.762 175.800 0.047 0.000 1.123 201 F CA 2.311 60.342 58.000 0.051 0.000 1.199 201 F CB -0.256 38.763 39.000 0.032 0.000 0.972 201 F HN 0.239 nan 8.300 nan 0.000 0.474 202 D N 0.525 121.102 120.400 0.294 0.000 2.116 202 D HA -0.207 4.433 4.640 -0.000 0.000 0.193 202 D C 1.865 178.186 176.300 0.034 0.000 0.998 202 D CA 1.833 55.931 54.000 0.164 0.000 0.836 202 D CB -0.650 40.243 40.800 0.156 0.000 0.951 202 D HN 0.347 nan 8.370 nan 0.000 0.449 203 D N -0.041 120.388 120.400 0.049 0.000 2.178 203 D HA -0.075 4.565 4.640 -0.000 0.000 0.201 203 D C 1.942 178.230 176.300 -0.020 0.000 0.980 203 D CA 1.178 55.192 54.000 0.022 0.000 0.842 203 D CB -0.316 40.513 40.800 0.048 0.000 0.948 203 D HN 0.188 nan 8.370 nan 0.000 0.472 204 A N 0.948 123.732 122.820 -0.061 0.000 1.898 204 A HA -0.106 4.214 4.320 -0.000 0.000 0.216 204 A C 2.250 179.742 177.584 -0.153 0.000 1.181 204 A CA 1.365 53.339 52.037 -0.104 0.000 0.620 204 A CB -0.706 18.216 19.000 -0.131 0.000 0.819 204 A HN 0.363 nan 8.150 nan 0.000 0.442 205 I N -2.360 118.062 120.570 -0.246 0.000 2.546 205 I HA 0.089 4.259 4.170 -0.000 0.000 0.255 205 I C 2.229 178.293 176.117 -0.088 0.000 1.163 205 I CA 1.342 62.522 61.300 -0.201 0.000 1.457 205 I CB -0.549 37.300 38.000 -0.252 0.000 1.092 205 I HN 0.126 nan 8.210 nan 0.000 0.434 206 A N 0.725 123.510 122.820 -0.058 0.000 2.024 206 A HA -0.092 4.227 4.320 -0.000 0.000 0.220 206 A C 1.760 179.329 177.584 -0.025 0.000 1.164 206 A CA 1.579 53.601 52.037 -0.025 0.000 0.643 206 A CB -0.435 18.560 19.000 -0.009 0.000 0.806 206 A HN 0.615 nan 8.150 nan 0.000 0.451 207 E N -0.654 119.526 120.200 -0.034 0.000 3.157 207 E HA 0.264 4.613 4.350 -0.000 0.000 0.203 207 E C 0.632 177.216 176.600 -0.028 0.000 0.982 207 E CA -0.230 56.156 56.400 -0.023 0.000 1.217 207 E CB 0.250 29.942 29.700 -0.014 0.000 1.123 207 E HN 0.534 nan 8.360 nan 0.000 0.457 208 L N 1.124 122.325 121.223 -0.037 0.000 2.127 208 L HA -0.245 4.095 4.340 -0.000 0.000 0.211 208 L C 1.938 178.793 176.870 -0.025 0.000 1.089 208 L CA 1.817 56.636 54.840 -0.036 0.000 0.757 208 L CB -0.358 41.678 42.059 -0.038 0.000 0.899 208 L HN 0.210 nan 8.230 nan 0.000 0.434 209 D N -1.495 118.891 120.400 -0.022 0.000 2.311 209 D HA -0.206 4.434 4.640 -0.000 0.000 0.212 209 D C 1.764 178.054 176.300 -0.017 0.000 0.972 209 D CA 1.475 55.463 54.000 -0.021 0.000 0.887 209 D CB -0.630 40.160 40.800 -0.017 0.000 0.915 209 D HN 0.377 nan 8.370 nan 0.000 0.497 210 T N -2.332 112.216 114.554 -0.011 0.000 3.113 210 T HA 0.099 4.448 4.350 -0.000 0.000 0.256 210 T C 1.005 175.704 174.700 -0.003 0.000 1.131 210 T CA -0.434 61.663 62.100 -0.004 0.000 1.074 210 T CB -0.540 68.331 68.868 0.005 0.000 0.944 210 T HN 0.110 nan 8.240 nan 0.000 0.516 211 L N 2.266 123.487 121.223 -0.003 0.000 2.506 211 L HA 0.227 4.567 4.340 -0.000 0.000 0.281 211 L C 0.453 177.328 176.870 0.008 0.000 1.228 211 L CA -0.085 54.763 54.840 0.014 0.000 0.850 211 L CB 0.143 42.217 42.059 0.025 0.000 1.110 211 L HN 0.219 nan 8.230 nan 0.000 0.496 212 N N 0.647 119.373 118.700 0.044 0.000 2.284 212 N HA 0.092 4.831 4.740 -0.000 0.000 0.300 212 N C 0.442 176.019 175.510 0.112 0.000 1.047 212 N CA -0.484 52.588 53.050 0.037 0.000 0.821 212 N CB 1.660 40.148 38.487 0.001 0.000 1.337 212 N HN 0.605 nan 8.380 nan 0.000 0.482 213 E N 1.598 121.837 120.200 0.065 0.000 2.130 213 E HA -0.236 4.114 4.350 -0.000 0.000 0.196 213 E C 0.207 176.942 176.600 0.225 0.000 0.998 213 E CA 1.759 58.229 56.400 0.117 0.000 0.806 213 E CB 0.160 29.883 29.700 0.040 0.000 0.738 213 E HN 0.711 nan 8.360 nan 0.000 0.459 214 D N -0.558 119.913 120.400 0.118 0.000 2.350 214 D HA -0.053 4.586 4.640 -0.000 0.000 0.213 214 D C 1.244 177.563 176.300 0.031 0.000 1.031 214 D CA 0.817 54.860 54.000 0.072 0.000 0.861 214 D CB 0.428 41.246 40.800 0.031 0.000 0.926 214 D HN 0.190 nan 8.370 nan 0.000 0.520 215 S N -0.870 114.858 115.700 0.045 0.000 2.893 215 S HA 0.041 4.510 4.470 -0.000 0.000 0.258 215 S C 1.434 176.028 174.600 -0.011 0.000 1.034 215 S CA -0.559 57.630 58.200 -0.020 0.000 1.167 215 S CB -1.125 62.041 63.200 -0.056 0.000 1.137 215 S HN 0.279 nan 8.310 nan 0.000 0.650 216 Y N 2.435 122.720 120.300 -0.024 0.000 2.256 216 Y HA 0.183 4.733 4.550 -0.000 0.000 0.288 216 Y C 1.766 177.662 175.900 -0.007 0.000 1.155 216 Y CA 1.159 59.248 58.100 -0.018 0.000 1.203 216 Y CB -0.643 37.807 38.460 -0.017 0.000 0.980 216 Y HN 0.129 nan 8.280 nan 0.000 0.530 217 K N 0.472 120.492 120.400 -0.634 0.000 2.057 217 K HA -0.123 4.197 4.320 -0.000 0.000 0.206 217 K C 1.452 177.947 176.600 -0.174 0.000 1.050 217 K CA 1.702 57.721 56.287 -0.447 0.000 0.935 217 K CB -0.215 31.980 32.500 -0.510 0.000 0.715 217 K HN 0.357 nan 8.250 nan 0.000 0.439 218 D N 0.278 120.599 120.400 -0.133 0.000 2.117 218 D HA -0.109 4.531 4.640 -0.000 0.000 0.197 218 D C 1.868 178.164 176.300 -0.007 0.000 0.987 218 D CA 1.113 55.085 54.000 -0.046 0.000 0.829 218 D CB -0.221 40.568 40.800 -0.019 0.000 0.961 218 D HN -0.030 nan 8.370 nan 0.000 0.460 219 S N 0.020 115.720 115.700 -0.000 0.000 2.353 219 S HA -0.186 4.284 4.470 -0.000 0.000 0.222 219 S C 2.248 176.862 174.600 0.023 0.000 1.035 219 S CA 1.972 60.188 58.200 0.027 0.000 1.025 219 S CB -0.809 62.412 63.200 0.035 0.000 0.902 219 S HN 0.578 nan 8.310 nan 0.000 0.440 220 T N 0.994 115.559 114.554 0.018 0.000 2.867 220 T HA 0.015 4.365 4.350 -0.000 0.000 0.268 220 T C 1.745 176.462 174.700 0.029 0.000 1.057 220 T CA 0.893 63.009 62.100 0.027 0.000 1.136 220 T CB -0.580 68.314 68.868 0.044 0.000 0.874 220 T HN 0.154 nan 8.240 nan 0.000 0.466 221 L N 1.466 122.694 121.223 0.008 0.000 1.971 221 L HA 0.019 4.358 4.340 -0.000 0.000 0.215 221 L C 2.375 179.262 176.870 0.028 0.000 1.072 221 L CA 1.695 56.541 54.840 0.010 0.000 0.758 221 L CB -0.781 41.274 42.059 -0.006 0.000 0.889 221 L HN 0.348 nan 8.230 nan 0.000 0.433 222 I N -1.514 119.078 120.570 0.036 0.000 2.439 222 I HA -0.281 3.889 4.170 -0.000 0.000 0.251 222 I C 2.434 178.598 176.117 0.078 0.000 1.139 222 I CA 1.042 62.372 61.300 0.049 0.000 1.438 222 I CB -0.258 37.777 38.000 0.059 0.000 1.085 222 I HN 0.315 nan 8.210 nan 0.000 0.427 223 M N -0.039 119.617 119.600 0.094 0.000 2.108 223 M HA -0.278 4.202 4.480 -0.000 0.000 0.261 223 M C 2.421 178.874 176.300 0.255 0.000 1.066 223 M CA 1.848 57.256 55.300 0.180 0.000 1.107 223 M CB -0.417 32.216 32.600 0.055 0.000 1.356 223 M HN 0.164 nan 8.290 nan 0.000 0.406 224 Q N 0.870 120.755 119.800 0.142 0.000 2.079 224 Q HA -0.069 4.271 4.340 -0.000 0.000 0.200 224 Q C 1.750 177.757 176.000 0.011 0.000 0.974 224 Q CA 1.649 57.503 55.803 0.085 0.000 0.840 224 Q CB -0.426 28.339 28.738 0.046 0.000 0.898 224 Q HN 0.559 nan 8.270 nan 0.000 0.430 225 L N -0.496 120.729 121.223 0.003 0.000 2.046 225 L HA -0.176 4.163 4.340 -0.000 0.000 0.208 225 L C 2.315 179.126 176.870 -0.098 0.000 1.077 225 L CA 0.844 55.652 54.840 -0.054 0.000 0.747 225 L CB -0.602 41.435 42.059 -0.036 0.000 0.896 225 L HN 0.237 nan 8.230 nan 0.000 0.432 226 L N -0.286 120.922 121.223 -0.024 0.000 1.990 226 L HA -0.264 4.076 4.340 -0.000 0.000 0.213 226 L C 2.853 179.624 176.870 -0.165 0.000 1.072 226 L CA 1.398 56.211 54.840 -0.045 0.000 0.755 226 L CB -0.542 41.592 42.059 0.124 0.000 0.889 226 L HN 0.211 nan 8.230 nan 0.000 0.432 227 R N 0.510 120.919 120.500 -0.151 0.000 2.096 227 R HA -0.210 4.129 4.340 -0.000 0.000 0.240 227 R C 1.885 178.023 176.300 -0.270 0.000 1.139 227 R CA 2.132 58.054 56.100 -0.298 0.000 0.952 227 R CB -0.592 29.562 30.300 -0.244 0.000 0.854 227 R HN 0.349 nan 8.270 nan 0.000 0.436 228 D N -0.156 120.105 120.400 -0.231 0.000 2.097 228 D HA -0.137 4.503 4.640 -0.000 0.000 0.195 228 D C 1.530 177.590 176.300 -0.400 0.000 0.989 228 D CA 1.259 55.108 54.000 -0.252 0.000 0.827 228 D CB -0.518 40.162 40.800 -0.200 0.000 0.966 228 D HN 0.268 nan 8.370 nan 0.000 0.456 229 N N 0.529 118.881 118.700 -0.580 0.000 2.149 229 N HA -0.095 4.645 4.740 -0.000 0.000 0.188 229 N C 2.091 176.939 175.510 -1.105 0.000 1.019 229 N CA 0.356 52.714 53.050 -1.153 0.000 0.857 229 N CB -0.471 37.113 38.487 -1.506 0.000 0.997 229 N HN 0.233 nan 8.380 nan 0.000 0.426 230 L N 0.395 121.272 121.223 -0.576 0.000 1.989 230 L HA -0.194 4.146 4.340 -0.000 0.000 0.211 230 L C 2.608 179.370 176.870 -0.180 0.000 1.071 230 L CA 1.798 56.488 54.840 -0.250 0.000 0.749 230 L CB -0.867 41.070 42.059 -0.203 0.000 0.890 230 L HN 0.353 nan 8.230 nan 0.000 0.431 231 T N -1.774 112.648 114.554 -0.219 0.000 2.904 231 T HA -0.181 4.168 4.350 -0.000 0.000 0.267 231 T C 1.847 176.474 174.700 -0.121 0.000 1.059 231 T CA 1.091 63.106 62.100 -0.142 0.000 1.137 231 T CB -0.322 68.466 68.868 -0.134 0.000 0.879 231 T HN 0.162 nan 8.240 nan 0.000 0.467 232 L N -0.311 120.785 121.223 -0.211 0.000 2.017 232 L HA 0.092 4.432 4.340 -0.000 0.000 0.208 232 L C 2.339 179.199 176.870 -0.016 0.000 1.073 232 L CA 1.737 56.477 54.840 -0.168 0.000 0.745 232 L CB -0.879 40.992 42.059 -0.312 0.000 0.894 232 L HN 0.314 nan 8.230 nan 0.000 0.432 233 W N 0.044 121.253 121.300 -0.152 0.000 2.407 233 W HA -0.070 4.590 4.660 -0.000 0.000 0.305 233 W C 2.843 179.349 176.519 -0.021 0.000 1.196 233 W CA 1.990 59.255 57.345 -0.135 0.000 1.311 233 W CB -1.798 27.534 29.460 -0.213 0.000 1.135 233 W HN 0.419 nan 8.180 nan 0.000 0.514 234 T N -2.065 112.608 114.554 0.199 0.000 2.951 234 T HA -0.027 4.323 4.350 -0.000 0.000 0.268 234 T C 1.199 175.943 174.700 0.074 0.000 1.073 234 T CA 1.045 63.215 62.100 0.117 0.000 1.134 234 T CB -0.389 68.519 68.868 0.066 0.000 0.884 234 T HN 0.006 nan 8.240 nan 0.000 0.479 235 S N 0.000 115.734 115.700 0.057 0.000 2.498 235 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 235 S CA 0.000 58.221 58.200 0.036 0.000 1.107 235 S CB 0.000 63.204 63.200 0.007 0.000 0.593 235 S HN 0.000 nan 8.310 nan 0.000 0.517