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 1fbe_1_A DATA FIRST_RESID 7 DATA SEQUENCE DTNIVTLTRF VMEQGRKARG TGEMTQLLNS LCTAVKAIST AVRKAGIAHX DATA SEQUENCE XXXXXXXXXX XXXXXKLDVL SNDLVINVLK SSFATCVLVT EEDKNAIIVE DATA SEQUENCE PEKRGKYVVC FDPLDGSSNI DCLVSIGTIF GIYRKNSTDE PSEKDALQPG DATA SEQUENCE RNLVAAGYAL YGSATMLVLA MVNGVNCFML DPAIGEFILV DRNVKIKKKG DATA SEQUENCE SIYSINEGYA KEFDPAITEY IQRKKFPPDN SAPYGARYVG SMVADVHRTL DATA SEQUENCE VYGGIFMYPA NKKSPKGKLR LLYECNPMAY VMEKAGGLAT TGKEAVLDIV DATA SEQUENCE PTDIHQRAPI ILGSPEDVTE LLEIYQKHA 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 7 D HA 0.000 nan 4.640 nan 0.000 0.175 7 D C 0.000 176.312 176.300 0.019 0.000 2.045 7 D CA 0.000 54.010 54.000 0.017 0.000 0.868 7 D CB 0.000 40.813 40.800 0.022 0.000 0.688 8 T N -1.273 113.291 114.554 0.017 0.000 3.215 8 T HA -0.063 nan 4.350 nan 0.000 0.254 8 T C 0.372 175.085 174.700 0.022 0.000 1.149 8 T CA 0.077 62.187 62.100 0.017 0.000 1.042 8 T CB -0.375 68.501 68.868 0.014 0.000 0.966 8 T HN -0.020 8.229 8.240 0.015 0.000 0.534 9 N N 0.846 119.562 118.700 0.027 0.000 2.685 9 N HA 0.102 nan 4.740 nan 0.000 0.252 9 N C -1.778 173.759 175.510 0.044 0.000 1.261 9 N CA 0.583 53.653 53.050 0.033 0.000 0.768 9 N CB 1.739 40.245 38.487 0.030 0.000 1.304 9 N HN -0.390 8.192 8.380 0.026 -0.186 0.536 10 I N -0.664 119.936 120.570 0.050 0.000 2.396 10 I HA 0.150 nan 4.170 nan 0.000 0.292 10 I C -0.678 175.493 176.117 0.089 0.000 0.999 10 I CA -0.925 60.415 61.300 0.065 0.000 1.310 10 I CB 1.026 39.062 38.000 0.060 0.000 1.404 10 I HN -0.188 8.049 8.210 0.045 0.000 0.496 11 V N 7.265 127.250 119.914 0.119 0.000 2.270 11 V HA 0.157 nan 4.120 nan 0.000 0.263 11 V C 0.007 176.243 176.094 0.237 0.000 1.066 11 V CA -1.052 61.351 62.300 0.171 0.000 0.857 11 V CB -1.096 30.844 31.823 0.195 0.000 1.099 11 V HN 0.548 8.804 8.190 0.110 0.000 0.476 12 T N 4.153 118.816 114.554 0.183 0.000 2.680 12 T HA 0.110 nan 4.350 nan 0.000 0.314 12 T C 0.730 175.524 174.700 0.156 0.000 1.045 12 T CA 0.413 62.611 62.100 0.164 0.000 1.025 12 T CB 1.122 70.042 68.868 0.086 0.000 1.000 12 T HN -0.239 8.084 8.240 0.137 0.000 0.535 13 L N 0.543 121.697 121.223 -0.114 0.000 2.056 13 L HA -0.194 nan 4.340 nan 0.000 0.207 13 L C 1.214 177.979 176.870 -0.176 0.000 1.078 13 L CA 3.746 58.247 54.840 -0.565 0.000 0.749 13 L CB -0.266 41.263 42.059 -0.884 0.000 0.901 13 L HN 0.078 8.271 8.230 -0.062 0.000 0.433 14 T N 0.953 115.444 114.554 -0.106 0.000 2.684 14 T HA -0.433 nan 4.350 nan 0.000 0.267 14 T C 2.042 176.739 174.700 -0.004 0.000 1.036 14 T CA 4.850 66.916 62.100 -0.056 0.000 1.148 14 T CB -0.971 67.873 68.868 -0.039 0.000 0.863 14 T HN 0.016 8.195 8.240 -0.102 0.000 0.436 15 R N 1.223 121.748 120.500 0.041 0.000 2.115 15 R HA -0.274 nan 4.340 nan 0.000 0.230 15 R C 1.777 178.098 176.300 0.036 0.000 1.111 15 R CA 3.230 59.356 56.100 0.042 0.000 0.976 15 R CB -0.123 30.220 30.300 0.072 0.000 0.870 15 R HN -0.251 8.051 8.270 0.054 0.000 0.445 16 F N 0.026 120.011 119.950 0.059 0.000 2.084 16 F HA -0.304 nan 4.527 nan 0.000 0.296 16 F C 1.533 177.367 175.800 0.056 0.000 1.111 16 F CA 3.727 61.793 58.000 0.112 0.000 1.224 16 F CB 0.226 39.400 39.000 0.291 0.000 0.991 16 F HN -0.592 7.789 8.300 0.287 0.092 0.471 17 V N 0.305 120.235 119.914 0.028 0.000 2.233 17 V HA -0.611 nan 4.120 nan 0.000 0.247 17 V C 1.657 177.691 176.094 -0.100 0.000 1.050 17 V CA 5.047 67.334 62.300 -0.022 0.000 1.010 17 V CB -0.622 31.195 31.823 -0.010 0.000 0.637 17 V HN 0.512 8.671 8.190 0.132 0.110 0.444 18 M N -0.773 118.781 119.600 -0.077 0.000 2.089 18 M HA -0.628 nan 4.480 nan 0.000 0.257 18 M C 1.865 178.113 176.300 -0.088 0.000 1.071 18 M CA 4.475 59.736 55.300 -0.064 0.000 1.096 18 M CB -0.102 32.471 32.600 -0.045 0.000 1.330 18 M HN 0.080 8.335 8.290 -0.057 0.000 0.403 19 E N -2.737 117.382 120.200 -0.135 0.000 2.106 19 E HA -0.383 nan 4.350 nan 0.000 0.192 19 E C 2.631 179.126 176.600 -0.175 0.000 0.984 19 E CA 2.979 59.289 56.400 -0.150 0.000 0.806 19 E CB -0.481 29.109 29.700 -0.183 0.000 0.750 19 E HN -0.476 7.797 8.360 -0.146 0.000 0.458 20 Q N -1.627 118.025 119.800 -0.246 0.000 2.172 20 Q HA -0.146 nan 4.340 nan 0.000 0.200 20 Q C 2.717 178.674 176.000 -0.072 0.000 0.964 20 Q CA 1.523 57.230 55.803 -0.161 0.000 0.855 20 Q CB -0.561 28.078 28.738 -0.166 0.000 0.918 20 Q HN -0.459 7.526 8.270 -0.337 0.083 0.444 21 G N -0.465 108.298 108.800 -0.061 0.000 2.422 21 G HA2 -0.375 nan 3.960 nan 0.000 0.218 21 G HA3 -0.375 nan 3.960 nan 0.000 0.218 21 G C 1.133 176.022 174.900 -0.018 0.000 1.146 21 G CA 1.437 46.524 45.100 -0.021 0.000 0.769 21 G HN 0.510 8.668 8.290 -0.087 0.080 0.547 22 R N 0.383 120.862 120.500 -0.035 0.000 2.133 22 R HA -0.380 nan 4.340 nan 0.000 0.247 22 R C 1.711 178.000 176.300 -0.019 0.000 1.151 22 R CA 2.577 58.660 56.100 -0.028 0.000 0.971 22 R CB -0.342 29.934 30.300 -0.040 0.000 0.866 22 R HN 0.205 8.256 8.270 -0.053 0.188 0.447 23 K N -2.518 117.868 120.400 -0.023 0.000 2.167 23 K HA -0.174 nan 4.320 nan 0.000 0.203 23 K C 1.580 178.180 176.600 0.001 0.000 1.052 23 K CA 2.021 58.301 56.287 -0.013 0.000 0.956 23 K CB -0.103 32.386 32.500 -0.019 0.000 0.735 23 K HN -0.525 7.567 8.250 -0.036 0.136 0.451 24 A N -2.104 120.721 122.820 0.009 0.000 2.208 24 A HA -0.052 nan 4.320 nan 0.000 0.209 24 A C -0.587 177.009 177.584 0.020 0.000 1.161 24 A CA 0.079 52.129 52.037 0.022 0.000 0.782 24 A CB 0.411 19.434 19.000 0.038 0.000 0.816 24 A HN -0.599 7.455 8.150 0.005 0.099 0.477 25 R N -3.950 116.557 120.500 0.012 0.000 3.146 25 R HA -0.355 nan 4.340 nan 0.000 0.250 25 R C -0.256 176.052 176.300 0.013 0.000 0.912 25 R CA 0.321 56.426 56.100 0.009 0.000 0.633 25 R CB -2.632 27.672 30.300 0.006 0.000 1.180 25 R HN -0.200 8.006 8.270 0.007 0.069 0.464 26 G N 0.402 109.212 108.800 0.017 0.000 3.122 26 G HA2 0.135 nan 3.960 nan 0.000 0.180 26 G HA3 0.135 nan 3.960 nan 0.000 0.180 26 G C -0.138 174.774 174.900 0.019 0.000 1.279 26 G CA 0.263 45.377 45.100 0.024 0.000 0.987 26 G HN -0.334 7.964 8.290 0.014 0.000 0.589 27 T N -1.710 112.861 114.554 0.029 0.000 3.039 27 T HA 0.109 nan 4.350 nan 0.000 0.250 27 T C 1.347 176.062 174.700 0.026 0.000 1.052 27 T CA 0.663 62.777 62.100 0.022 0.000 1.125 27 T CB -0.057 68.825 68.868 0.023 0.000 0.908 27 T HN 0.401 8.669 8.240 0.046 0.000 0.473 28 G N 1.878 110.702 108.800 0.040 0.000 2.213 28 G HA2 -0.308 nan 3.960 nan 0.000 0.226 28 G HA3 -0.308 nan 3.960 nan 0.000 0.226 28 G C 0.640 175.574 174.900 0.057 0.000 0.992 28 G CA -0.215 44.905 45.100 0.033 0.000 0.632 28 G HN -0.253 8.068 8.290 0.052 0.000 0.511 29 E N 0.377 120.636 120.200 0.098 0.000 2.049 29 E HA -0.392 nan 4.350 nan 0.000 0.198 29 E C 1.182 177.874 176.600 0.152 0.000 1.007 29 E CA 2.849 59.341 56.400 0.153 0.000 0.809 29 E CB -0.218 29.615 29.700 0.222 0.000 0.749 29 E HN 0.577 8.929 8.360 0.093 0.064 0.450 30 M N -1.562 118.126 119.600 0.147 0.000 2.073 30 M HA -0.357 nan 4.480 nan 0.000 0.258 30 M C 1.378 177.641 176.300 -0.061 0.000 1.070 30 M CA 4.122 59.394 55.300 -0.047 0.000 1.103 30 M CB -0.697 31.857 32.600 -0.077 0.000 1.321 30 M HN 0.259 8.681 8.290 0.220 0.000 0.405 31 T N 0.769 115.306 114.554 -0.027 0.000 2.699 31 T HA -0.413 nan 4.350 nan 0.000 0.268 31 T C 2.522 177.195 174.700 -0.046 0.000 1.036 31 T CA 4.481 66.555 62.100 -0.044 0.000 1.147 31 T CB -0.847 68.005 68.868 -0.026 0.000 0.862 31 T HN 0.003 8.244 8.240 0.001 0.000 0.446 32 Q N 1.662 121.457 119.800 -0.010 0.000 1.993 32 Q HA -0.346 nan 4.340 nan 0.000 0.202 32 Q C 2.044 178.018 176.000 -0.044 0.000 0.984 32 Q CA 3.309 59.111 55.803 -0.002 0.000 0.837 32 Q CB -0.304 28.465 28.738 0.053 0.000 0.902 32 Q HN -0.452 7.743 8.270 0.016 0.085 0.423 33 L N 0.141 121.334 121.223 -0.050 0.000 1.956 33 L HA -0.464 nan 4.340 nan 0.000 0.216 33 L C 1.963 178.714 176.870 -0.198 0.000 1.073 33 L CA 3.406 58.177 54.840 -0.116 0.000 0.762 33 L CB -0.043 41.940 42.059 -0.125 0.000 0.889 33 L HN 0.194 8.419 8.230 -0.009 0.000 0.433 34 L N -3.085 118.010 121.223 -0.214 0.000 1.989 34 L HA -0.581 nan 4.340 nan 0.000 0.211 34 L C 2.055 178.776 176.870 -0.249 0.000 1.071 34 L CA 3.492 58.170 54.840 -0.271 0.000 0.749 34 L CB -0.802 41.117 42.059 -0.234 0.000 0.890 34 L HN 0.496 8.512 8.230 -0.180 0.106 0.431 35 N N -1.590 117.006 118.700 -0.175 0.000 2.149 35 N HA -0.381 nan 4.740 nan 0.000 0.188 35 N C 2.603 178.035 175.510 -0.131 0.000 1.019 35 N CA 3.367 56.333 53.050 -0.141 0.000 0.857 35 N CB -0.034 38.400 38.487 -0.088 0.000 0.997 35 N HN 0.067 8.253 8.380 -0.145 0.107 0.426 36 S N 0.515 116.134 115.700 -0.134 0.000 2.395 36 S HA -0.243 nan 4.470 nan 0.000 0.225 36 S C 1.657 176.156 174.600 -0.168 0.000 1.027 36 S CA 2.987 61.112 58.200 -0.125 0.000 0.965 36 S CB 0.232 63.362 63.200 -0.117 0.000 0.812 36 S HN -0.051 8.078 8.310 -0.135 0.100 0.482 37 L N 2.767 123.845 121.223 -0.242 0.000 1.989 37 L HA -0.313 nan 4.340 nan 0.000 0.211 37 L C 1.323 178.046 176.870 -0.246 0.000 1.071 37 L CA 3.314 57.965 54.840 -0.315 0.000 0.749 37 L CB -0.246 41.531 42.059 -0.470 0.000 0.890 37 L HN -0.085 7.891 8.230 -0.249 0.104 0.431 38 C N -3.363 115.786 119.300 -0.252 0.000 2.403 38 C HA -0.391 nan 4.460 nan 0.000 0.282 38 C C 1.942 176.927 174.990 -0.008 0.000 1.297 38 C CA 3.991 62.903 59.018 -0.175 0.000 1.785 38 C CB -2.425 25.169 27.740 -0.244 0.000 1.963 38 C HN 0.324 8.379 8.230 -0.291 0.000 0.507 39 T N 1.448 115.978 114.554 -0.039 0.000 2.951 39 T HA -0.197 nan 4.350 nan 0.000 0.268 39 T C 1.429 176.125 174.700 -0.007 0.000 1.073 39 T CA 4.398 66.495 62.100 -0.005 0.000 1.134 39 T CB -0.541 68.310 68.868 -0.029 0.000 0.884 39 T HN -0.189 7.869 8.240 -0.084 0.132 0.479 40 A N 1.594 124.388 122.820 -0.043 0.000 1.873 40 A HA -0.157 nan 4.320 nan 0.000 0.215 40 A C 1.600 179.203 177.584 0.032 0.000 1.186 40 A CA 3.170 55.185 52.037 -0.036 0.000 0.616 40 A CB -0.845 18.099 19.000 -0.092 0.000 0.823 40 A HN -0.106 7.879 8.150 -0.083 0.115 0.442 41 V N -0.540 119.423 119.914 0.080 0.000 2.332 41 V HA -0.560 nan 4.120 nan 0.000 0.248 41 V C 2.165 178.415 176.094 0.261 0.000 1.055 41 V CA 4.812 67.256 62.300 0.240 0.000 1.038 41 V CB -1.066 30.923 31.823 0.277 0.000 0.651 41 V HN -0.281 7.918 8.190 0.015 0.000 0.450 42 K N -1.362 119.159 120.400 0.202 0.000 2.057 42 K HA -0.361 nan 4.320 nan 0.000 0.206 42 K C 1.954 178.587 176.600 0.056 0.000 1.050 42 K CA 3.801 60.164 56.287 0.127 0.000 0.935 42 K CB -0.341 32.212 32.500 0.089 0.000 0.715 42 K HN -0.067 8.294 8.250 0.186 0.000 0.439 43 A N -0.939 121.902 122.820 0.034 0.000 1.968 43 A HA -0.120 nan 4.320 nan 0.000 0.217 43 A C 2.542 180.102 177.584 -0.041 0.000 1.169 43 A CA 2.756 54.789 52.037 -0.007 0.000 0.638 43 A CB -0.722 18.270 19.000 -0.012 0.000 0.812 43 A HN -0.595 7.570 8.150 0.048 0.013 0.446 44 I N -0.933 119.603 120.570 -0.056 0.000 2.277 44 I HA -0.450 nan 4.170 nan 0.000 0.243 44 I C 1.615 177.544 176.117 -0.312 0.000 1.094 44 I CA 3.933 65.121 61.300 -0.186 0.000 1.393 44 I CB -0.045 37.820 38.000 -0.225 0.000 1.078 44 I HN 0.264 8.374 8.210 -0.002 0.099 0.417 45 S N 0.108 115.692 115.700 -0.194 0.000 2.359 45 S HA -0.455 nan 4.470 nan 0.000 0.223 45 S C 2.449 177.007 174.600 -0.070 0.000 1.039 45 S CA 4.484 62.641 58.200 -0.072 0.000 1.042 45 S CB -0.250 63.063 63.200 0.189 0.000 0.915 45 S HN 0.311 8.522 8.310 0.012 0.107 0.439 46 T N 2.843 117.371 114.554 -0.044 0.000 2.684 46 T HA -0.315 nan 4.350 nan 0.000 0.267 46 T C 1.385 176.049 174.700 -0.061 0.000 1.036 46 T CA 4.616 66.692 62.100 -0.039 0.000 1.148 46 T CB -0.294 68.557 68.868 -0.028 0.000 0.863 46 T HN 0.126 8.352 8.240 -0.023 0.000 0.436 47 A N -0.345 122.423 122.820 -0.086 0.000 1.969 47 A HA -0.115 nan 4.320 nan 0.000 0.218 47 A C 2.512 180.040 177.584 -0.093 0.000 1.169 47 A CA 2.741 54.729 52.037 -0.081 0.000 0.635 47 A CB -0.795 18.153 19.000 -0.085 0.000 0.810 47 A HN -0.496 7.498 8.150 -0.101 0.095 0.445 48 V N -0.369 119.460 119.914 -0.143 0.000 2.453 48 V HA -0.373 nan 4.120 nan 0.000 0.247 48 V C 2.563 178.622 176.094 -0.058 0.000 1.048 48 V CA 3.718 65.946 62.300 -0.119 0.000 1.049 48 V CB -1.015 30.704 31.823 -0.174 0.000 0.672 48 V HN 0.374 8.341 8.190 -0.197 0.105 0.457 49 R N -1.636 118.838 120.500 -0.043 0.000 2.357 49 R HA -0.208 nan 4.340 nan 0.000 0.202 49 R C 0.741 177.030 176.300 -0.018 0.000 1.047 49 R CA 2.219 58.309 56.100 -0.017 0.000 1.034 49 R CB -0.404 29.891 30.300 -0.009 0.000 0.875 49 R HN 0.022 8.258 8.270 -0.057 0.000 0.473 50 K N -1.677 118.708 120.400 -0.025 0.000 2.533 50 K HA 0.090 nan 4.320 nan 0.000 0.202 50 K C -1.650 174.938 176.600 -0.020 0.000 1.096 50 K CA -1.218 55.057 56.287 -0.019 0.000 1.056 50 K CB 1.193 33.681 32.500 -0.020 0.000 0.890 50 K HN -0.630 7.431 8.250 -0.035 0.167 0.552 51 A N 0.046 122.852 122.820 -0.024 0.000 2.537 51 A HA -0.126 nan 4.320 nan 0.000 0.260 51 A C 0.358 177.934 177.584 -0.013 0.000 1.082 51 A CA 1.926 53.950 52.037 -0.022 0.000 0.765 51 A CB -0.738 18.248 19.000 -0.023 0.000 1.019 51 A HN -0.430 7.531 8.150 -0.028 0.172 0.507 52 G N 4.768 113.561 108.800 -0.011 0.000 2.452 52 G HA2 -0.353 nan 3.960 nan 0.000 0.275 52 G HA3 -0.353 nan 3.960 nan 0.000 0.275 52 G C -0.936 173.960 174.900 -0.006 0.000 1.131 52 G CA -0.176 44.919 45.100 -0.007 0.000 1.031 52 G HN 0.227 8.508 8.290 -0.014 0.000 0.511 53 I N 1.026 121.591 120.570 -0.008 0.000 2.623 53 I HA 0.084 nan 4.170 nan 0.000 0.275 53 I C -1.778 174.335 176.117 -0.007 0.000 1.108 53 I CA 0.041 61.337 61.300 -0.007 0.000 1.120 53 I CB 0.372 38.367 38.000 -0.008 0.000 1.249 53 I HN -0.206 7.998 8.210 -0.010 0.000 0.500 54 A N 5.302 128.119 122.820 -0.005 0.000 2.572 54 A HA 0.217 nan 4.320 nan 0.000 0.303 54 A C -1.313 176.270 177.584 -0.003 0.000 1.059 54 A CA 0.221 52.256 52.037 -0.005 0.000 0.788 54 A CB 0.727 19.724 19.000 -0.005 0.000 1.282 54 A HN 0.118 8.265 8.150 -0.004 0.000 0.397 73 L N 1.672 122.887 121.223 -0.012 0.000 2.320 73 L HA -0.477 nan 4.340 nan 0.000 0.243 73 L C 1.043 177.907 176.870 -0.010 0.000 1.131 73 L CA 2.833 57.662 54.840 -0.017 0.000 0.843 73 L CB -0.953 41.092 42.059 -0.023 0.000 0.976 73 L HN 0.179 8.400 8.230 -0.014 0.000 0.437 74 D N -4.318 116.081 120.400 -0.002 0.000 2.265 74 D HA -0.293 nan 4.640 nan 0.000 0.208 74 D C 2.530 178.837 176.300 0.011 0.000 0.977 74 D CA 2.818 56.823 54.000 0.008 0.000 0.871 74 D CB -0.754 40.052 40.800 0.011 0.000 0.925 74 D HN 0.272 8.641 8.370 -0.002 0.000 0.485 75 V N 0.878 120.795 119.914 0.004 0.000 2.407 75 V HA -0.208 nan 4.120 nan 0.000 0.245 75 V C 1.376 177.475 176.094 0.009 0.000 1.041 75 V CA 3.442 65.746 62.300 0.006 0.000 1.040 75 V CB -0.394 31.430 31.823 0.001 0.000 0.671 75 V HN 0.086 8.253 8.190 0.000 0.023 0.455 76 L N -0.015 121.208 121.223 0.001 0.000 1.990 76 L HA -0.502 nan 4.340 nan 0.000 0.213 76 L C 1.362 178.233 176.870 0.002 0.000 1.072 76 L CA 3.786 58.624 54.840 -0.004 0.000 0.755 76 L CB -0.405 41.645 42.059 -0.015 0.000 0.889 76 L HN -0.371 7.857 8.230 -0.003 0.000 0.432 77 S N -1.028 114.674 115.700 0.004 0.000 2.365 77 S HA -0.511 nan 4.470 nan 0.000 0.225 77 S C 2.485 177.120 174.600 0.057 0.000 1.039 77 S CA 3.974 62.185 58.200 0.018 0.000 1.033 77 S CB -1.005 62.211 63.200 0.026 0.000 0.887 77 S HN 0.322 8.631 8.310 -0.001 0.000 0.447 78 N N 1.267 120.014 118.700 0.079 0.000 2.142 78 N HA -0.239 nan 4.740 nan 0.000 0.186 78 N C 1.851 177.425 175.510 0.107 0.000 1.023 78 N CA 2.827 55.962 53.050 0.142 0.000 0.852 78 N CB -0.041 38.503 38.487 0.095 0.000 0.998 78 N HN -0.281 8.131 8.380 0.054 0.000 0.424 79 D N 0.812 121.242 120.400 0.050 0.000 2.092 79 D HA -0.336 nan 4.640 nan 0.000 0.193 79 D C 2.325 178.628 176.300 0.004 0.000 0.994 79 D CA 3.520 57.536 54.000 0.026 0.000 0.828 79 D CB -0.282 40.523 40.800 0.009 0.000 0.963 79 D HN -0.194 8.199 8.370 0.038 0.000 0.450 80 L N -0.193 121.025 121.223 -0.008 0.000 2.013 80 L HA -0.328 nan 4.340 nan 0.000 0.212 80 L C 2.092 178.919 176.870 -0.071 0.000 1.073 80 L CA 3.324 58.143 54.840 -0.034 0.000 0.753 80 L CB -0.280 41.761 42.059 -0.029 0.000 0.890 80 L HN 0.233 8.463 8.230 0.001 0.000 0.432 81 V N -1.069 118.791 119.914 -0.090 0.000 2.667 81 V HA -0.406 nan 4.120 nan 0.000 0.252 81 V C 2.244 178.193 176.094 -0.242 0.000 1.065 81 V CA 4.452 66.611 62.300 -0.235 0.000 1.083 81 V CB -0.688 30.895 31.823 -0.400 0.000 0.692 81 V HN -0.579 7.589 8.190 -0.037 0.000 0.468 82 I N 0.531 121.056 120.570 -0.076 0.000 2.286 82 I HA -0.596 nan 4.170 nan 0.000 0.245 82 I C 1.400 177.479 176.117 -0.063 0.000 1.104 82 I CA 4.595 65.885 61.300 -0.018 0.000 1.397 82 I CB -0.239 37.811 38.000 0.083 0.000 1.072 82 I HN 0.041 8.161 8.210 -0.001 0.089 0.417 83 N N 0.475 119.138 118.700 -0.061 0.000 2.120 83 N HA -0.272 nan 4.740 nan 0.000 0.188 83 N C 2.404 177.853 175.510 -0.102 0.000 1.024 83 N CA 3.846 56.852 53.050 -0.072 0.000 0.852 83 N CB 0.147 38.601 38.487 -0.055 0.000 1.003 83 N HN 0.013 8.365 8.380 -0.046 0.000 0.424 84 V N -2.653 117.191 119.914 -0.116 0.000 2.343 84 V HA -0.270 nan 4.120 nan 0.000 0.247 84 V C 1.597 177.600 176.094 -0.151 0.000 1.051 84 V CA 3.571 65.795 62.300 -0.127 0.000 1.036 84 V CB -0.915 30.827 31.823 -0.136 0.000 0.654 84 V HN -0.034 8.086 8.190 -0.116 0.000 0.451 85 L N -1.836 119.282 121.223 -0.176 0.000 2.093 85 L HA -0.413 nan 4.340 nan 0.000 0.208 85 L C 2.634 179.421 176.870 -0.139 0.000 1.085 85 L CA 2.612 57.353 54.840 -0.165 0.000 0.755 85 L CB -0.765 41.181 42.059 -0.187 0.000 0.904 85 L HN -0.381 7.734 8.230 -0.192 0.000 0.435 86 K N -0.413 119.905 120.400 -0.136 0.000 1.991 86 K HA -0.395 nan 4.320 nan 0.000 0.212 86 K C 2.663 179.087 176.600 -0.293 0.000 1.049 86 K CA 3.571 59.757 56.287 -0.168 0.000 0.932 86 K CB -0.324 32.095 32.500 -0.134 0.000 0.717 86 K HN 0.260 8.439 8.250 -0.119 0.000 0.441 87 S N -2.769 112.762 115.700 -0.281 0.000 2.493 87 S HA -0.210 nan 4.470 nan 0.000 0.243 87 S C 0.803 175.189 174.600 -0.357 0.000 0.991 87 S CA 2.445 60.417 58.200 -0.380 0.000 0.957 87 S CB -0.643 62.443 63.200 -0.191 0.000 0.756 87 S HN -0.242 7.949 8.310 -0.200 0.000 0.521 88 S N 0.807 116.377 115.700 -0.217 0.000 2.419 88 S HA -0.203 nan 4.470 nan 0.000 0.235 88 S C 0.391 175.035 174.600 0.075 0.000 1.019 88 S CA 1.549 59.711 58.200 -0.063 0.000 0.982 88 S CB 0.387 63.555 63.200 -0.053 0.000 0.789 88 S HN -0.514 7.455 8.310 -0.211 0.214 0.490 89 F N -3.320 116.627 119.950 -0.005 0.000 3.074 89 F HA -0.385 nan 4.527 nan 0.000 0.289 89 F C -1.379 174.429 175.800 0.014 0.000 0.863 89 F CA 0.623 58.624 58.000 0.001 0.000 1.121 89 F CB -2.335 36.664 39.000 -0.003 0.000 1.169 89 F HN -0.399 7.561 8.300 -0.480 0.053 0.570 90 A N -5.162 117.730 122.820 0.120 0.000 2.704 90 A HA 0.303 nan 4.320 nan 0.000 0.260 90 A C -1.519 176.148 177.584 0.137 0.000 1.144 90 A CA 0.015 52.136 52.037 0.140 0.000 0.985 90 A CB 2.371 21.488 19.000 0.195 0.000 1.256 90 A HN -0.077 8.072 8.150 0.042 0.026 0.598 91 T N -4.405 110.196 114.554 0.079 0.000 2.819 91 T HA 0.725 nan 4.350 nan 0.000 0.271 91 T C -0.861 173.870 174.700 0.052 0.000 0.986 91 T CA -1.951 60.204 62.100 0.091 0.000 0.989 91 T CB 3.001 71.907 68.868 0.064 0.000 1.396 91 T HN -0.281 7.980 8.240 0.034 0.000 0.597 92 C N -5.209 114.124 119.300 0.055 0.000 5.397 92 C HA 0.402 nan 4.460 nan 0.000 0.398 92 C C -1.317 173.699 174.990 0.043 0.000 1.342 92 C CA 0.893 59.932 59.018 0.035 0.000 2.210 92 C CB 1.239 28.992 27.740 0.022 0.000 2.612 92 C HN -0.036 8.241 8.230 0.078 0.000 0.500 93 V N 1.709 121.664 119.914 0.069 0.000 2.686 93 V HA 0.635 nan 4.120 nan 0.000 0.306 93 V C -2.547 173.615 176.094 0.113 0.000 1.065 93 V CA -0.120 62.224 62.300 0.073 0.000 0.894 93 V CB 2.732 34.595 31.823 0.067 0.000 1.004 93 V HN -0.823 7.421 8.190 0.090 0.000 0.424 94 L N 4.896 126.191 121.223 0.120 0.000 2.376 94 L HA 0.753 nan 4.340 nan 0.000 0.275 94 L C -1.399 175.545 176.870 0.125 0.000 0.987 94 L CA -1.014 53.948 54.840 0.204 0.000 0.828 94 L CB 2.461 44.679 42.059 0.266 0.000 1.249 94 L HN 0.422 8.602 8.230 0.088 0.103 0.409 95 V N 5.238 125.197 119.914 0.074 0.000 2.513 95 V HA 0.436 nan 4.120 nan 0.000 0.299 95 V C -1.145 174.684 176.094 -0.442 0.000 1.035 95 V CA -0.754 61.501 62.300 -0.076 0.000 0.889 95 V CB 2.609 34.461 31.823 0.049 0.000 0.988 95 V HN 0.523 8.818 8.190 0.174 0.000 0.440 96 T N 5.934 120.168 114.554 -0.534 0.000 2.916 96 T HA 0.454 nan 4.350 nan 0.000 0.292 96 T C -0.163 174.104 174.700 -0.722 0.000 1.055 96 T CA -0.985 60.553 62.100 -0.937 0.000 1.009 96 T CB 2.682 71.156 68.868 -0.656 0.000 1.118 96 T HN -0.001 8.074 8.240 -0.276 0.000 0.497 97 E N 3.318 122.993 120.200 -0.875 0.000 2.015 97 E HA -0.333 nan 4.350 nan 0.000 0.191 97 E C 0.897 177.317 176.600 -0.299 0.000 0.991 97 E CA 3.529 59.566 56.400 -0.605 0.000 0.802 97 E CB 0.195 29.669 29.700 -0.378 0.000 0.759 97 E HN 0.009 7.797 8.360 -0.953 0.000 0.447 98 E N -3.588 116.472 120.200 -0.234 0.000 2.322 98 E HA -0.067 nan 4.350 nan 0.000 0.195 98 E C -1.074 175.472 176.600 -0.090 0.000 1.198 98 E CA -0.047 56.275 56.400 -0.130 0.000 1.132 98 E CB -1.681 27.970 29.700 -0.082 0.000 1.213 98 E HN 0.065 8.262 8.360 -0.272 0.000 0.450 99 D N -0.006 120.355 120.400 -0.066 0.000 2.934 99 D HA 0.229 nan 4.640 nan 0.000 0.230 99 D C -0.209 176.154 176.300 0.105 0.000 1.204 99 D CA -0.548 53.453 54.000 0.001 0.000 0.873 99 D CB 3.889 44.681 40.800 -0.013 0.000 1.645 99 D HN -0.374 7.880 8.370 -0.072 0.073 0.502 100 K N 2.736 123.191 120.400 0.092 0.000 1.991 100 K HA -0.303 nan 4.320 nan 0.000 0.212 100 K C 0.161 176.880 176.600 0.198 0.000 1.049 100 K CA 2.464 58.850 56.287 0.165 0.000 0.932 100 K CB 0.054 32.602 32.500 0.079 0.000 0.717 100 K HN 0.445 8.722 8.250 0.045 0.000 0.441 101 N N -1.065 117.681 118.700 0.076 0.000 2.384 101 N HA 0.054 nan 4.740 nan 0.000 0.301 101 N C -0.858 174.646 175.510 -0.010 0.000 1.133 101 N CA -0.955 52.101 53.050 0.011 0.000 0.853 101 N CB 2.135 40.627 38.487 0.008 0.000 1.241 101 N HN -0.295 8.120 8.380 0.058 0.000 0.502 102 A N 0.652 123.445 122.820 -0.045 0.000 2.429 102 A HA 0.086 nan 4.320 nan 0.000 0.242 102 A C -0.340 177.243 177.584 -0.002 0.000 1.088 102 A CA 0.376 52.394 52.037 -0.033 0.000 0.784 102 A CB 0.704 19.684 19.000 -0.032 0.000 1.038 102 A HN 0.175 8.287 8.150 -0.064 0.000 0.501 103 I N 0.167 120.747 120.570 0.018 0.000 2.378 103 I HA 0.155 nan 4.170 nan 0.000 0.291 103 I C -1.413 174.722 176.117 0.030 0.000 0.992 103 I CA -0.635 60.682 61.300 0.028 0.000 1.154 103 I CB 2.241 40.269 38.000 0.045 0.000 1.315 103 I HN 0.162 8.388 8.210 0.027 0.000 0.448 104 I N 7.037 127.618 120.570 0.019 0.000 2.355 104 I HA 0.189 nan 4.170 nan 0.000 0.288 104 I C -0.630 175.493 176.117 0.010 0.000 0.999 104 I CA -2.293 59.016 61.300 0.015 0.000 1.163 104 I CB 0.003 38.009 38.000 0.010 0.000 1.316 104 I HN 0.163 8.382 8.210 0.014 0.000 0.454 105 V N 9.214 129.134 119.914 0.009 0.000 2.479 105 V HA -0.123 nan 4.120 nan 0.000 0.281 105 V C -0.211 175.881 176.094 -0.004 0.000 1.031 105 V CA 0.011 62.309 62.300 -0.004 0.000 1.038 105 V CB -0.201 31.619 31.823 -0.005 0.000 0.981 105 V HN -0.052 8.148 8.190 0.016 0.000 0.478 106 E N 7.896 128.090 120.200 -0.010 0.000 2.760 106 E HA -0.220 nan 4.350 nan 0.000 0.268 106 E C -1.079 175.528 176.600 0.012 0.000 0.935 106 E CA 0.772 57.171 56.400 -0.001 0.000 0.960 106 E CB -0.748 28.948 29.700 -0.008 0.000 0.931 106 E HN 0.276 8.626 8.360 -0.017 0.000 0.483 107 P HA -0.217 nan 4.420 nan 0.000 0.219 107 P C 1.027 178.362 177.300 0.059 0.000 1.146 107 P CA 2.479 65.599 63.100 0.032 0.000 0.808 107 P CB -0.017 31.698 31.700 0.024 0.000 0.779 108 E N -2.030 118.211 120.200 0.070 0.000 2.204 108 E HA -0.165 nan 4.350 nan 0.000 0.194 108 E C 0.906 177.652 176.600 0.243 0.000 0.989 108 E CA 2.342 58.818 56.400 0.128 0.000 0.824 108 E CB -1.178 28.591 29.700 0.115 0.000 0.756 108 E HN 0.746 9.093 8.360 0.049 0.042 0.477 109 K N -2.564 117.905 120.400 0.115 0.000 2.414 109 K HA 0.186 nan 4.320 nan 0.000 0.204 109 K C -1.208 175.412 176.600 0.033 0.000 1.026 109 K CA -1.010 55.272 56.287 -0.008 0.000 1.108 109 K CB 0.872 33.203 32.500 -0.281 0.000 0.855 109 K HN -0.421 7.716 8.250 0.052 0.144 0.517 110 R N -1.269 119.275 120.500 0.074 0.000 2.615 110 R HA 0.083 nan 4.340 nan 0.000 0.270 110 R C 0.217 176.563 176.300 0.077 0.000 1.081 110 R CA 0.685 56.816 56.100 0.051 0.000 1.154 110 R CB 0.980 31.299 30.300 0.032 0.000 1.063 110 R HN -0.806 7.393 8.270 0.085 0.122 0.519 111 G N 0.863 109.688 108.800 0.041 0.000 2.682 111 G HA2 0.133 nan 3.960 nan 0.000 0.303 111 G HA3 0.133 nan 3.960 nan 0.000 0.303 111 G C -2.120 172.742 174.900 -0.064 0.000 1.341 111 G CA 0.202 45.313 45.100 0.017 0.000 0.784 111 G HN 0.286 8.505 8.290 0.026 0.086 0.497 112 K N -1.838 118.437 120.400 -0.209 0.000 2.458 112 K HA 0.075 nan 4.320 nan 0.000 0.194 112 K C -0.868 175.422 176.600 -0.516 0.000 1.024 112 K CA 1.061 57.117 56.287 -0.384 0.000 1.108 112 K CB 0.196 32.400 32.500 -0.493 0.000 0.846 112 K HN 0.246 8.675 8.250 -0.204 -0.301 0.518 113 Y N -1.249 119.077 120.300 0.043 0.000 2.446 113 Y HA 0.408 nan 4.550 nan 0.000 0.338 113 Y C -1.531 174.412 175.900 0.072 0.000 1.055 113 Y CA -1.187 56.947 58.100 0.057 0.000 1.101 113 Y CB 2.717 41.200 38.460 0.040 0.000 1.221 113 Y HN -0.214 7.919 8.280 0.010 0.153 0.460 114 V N 1.511 121.625 119.914 0.333 0.000 2.370 114 V HA 0.364 nan 4.120 nan 0.000 0.279 114 V C -1.290 174.963 176.094 0.264 0.000 1.029 114 V CA -0.655 61.804 62.300 0.265 0.000 0.870 114 V CB -0.179 31.816 31.823 0.287 0.000 0.984 114 V HN 0.975 9.309 8.190 0.428 0.113 0.451 115 V N 6.835 126.888 119.914 0.232 0.000 2.444 115 V HA 0.579 nan 4.120 nan 0.000 0.294 115 V C -0.965 175.339 176.094 0.349 0.000 1.022 115 V CA -1.583 60.861 62.300 0.240 0.000 0.850 115 V CB 2.031 33.943 31.823 0.149 0.000 0.992 115 V HN 0.100 8.421 8.190 0.218 0.000 0.426 116 C N 7.493 126.990 119.300 0.330 0.000 2.330 116 C HA 0.966 nan 4.460 nan 0.000 0.344 116 C C -1.264 173.985 174.990 0.431 0.000 1.273 116 C CA -1.592 57.627 59.018 0.335 0.000 1.879 116 C CB -0.512 27.439 27.740 0.353 0.000 2.376 116 C HN 0.618 9.002 8.230 0.257 0.000 0.534 117 F N 0.719 120.741 119.950 0.119 0.000 2.631 117 F HA 0.607 nan 4.527 nan 0.000 0.308 117 F C -2.999 172.769 175.800 -0.052 0.000 1.097 117 F CA -2.353 55.725 58.000 0.130 0.000 0.952 117 F CB 2.706 41.782 39.000 0.127 0.000 1.307 117 F HN 0.951 9.022 8.300 -0.382 0.000 0.450 118 D N 0.666 121.168 120.400 0.169 0.000 2.344 118 D HA 0.565 nan 4.640 nan 0.000 0.239 118 D C -1.149 175.296 176.300 0.242 0.000 1.064 118 D CA -3.994 50.023 54.000 0.029 0.000 0.829 118 D CB 2.692 43.569 40.800 0.128 0.000 1.129 118 D HN 0.378 8.841 8.370 0.342 0.112 0.506 119 P HA 0.002 nan 4.420 nan 0.000 0.218 119 P C -1.660 175.765 177.300 0.207 0.000 1.152 119 P CA 1.371 64.649 63.100 0.297 0.000 0.826 119 P CB 0.808 32.673 31.700 0.277 0.000 0.790 120 L N -3.545 117.764 121.223 0.143 0.000 2.676 120 L HA 0.139 nan 4.340 nan 0.000 0.262 120 L C -2.566 174.356 176.870 0.086 0.000 0.965 120 L CA 0.327 55.238 54.840 0.119 0.000 0.920 120 L CB 2.796 44.900 42.059 0.076 0.000 1.260 120 L HN -0.910 7.482 8.230 0.115 -0.093 0.422 121 D N 6.163 126.628 120.400 0.108 0.000 2.313 121 D HA 0.183 nan 4.640 nan 0.000 0.239 121 D C 0.211 176.550 176.300 0.064 0.000 1.142 121 D CA 0.084 54.131 54.000 0.080 0.000 0.847 121 D CB 1.561 42.408 40.800 0.078 0.000 1.082 121 D HN 0.357 8.814 8.370 0.145 0.000 0.480 122 G N 4.883 113.715 108.800 0.053 0.000 2.182 122 G HA2 -0.371 nan 3.960 nan 0.000 0.248 122 G HA3 -0.371 nan 3.960 nan 0.000 0.248 122 G C 0.694 175.622 174.900 0.047 0.000 1.042 122 G CA 0.204 45.333 45.100 0.048 0.000 0.775 122 G HN 0.519 8.839 8.290 0.051 0.000 0.501 123 S N 1.433 117.158 115.700 0.042 0.000 2.374 123 S HA -0.459 nan 4.470 nan 0.000 0.227 123 S C 1.650 176.267 174.600 0.028 0.000 1.037 123 S CA 3.296 61.515 58.200 0.032 0.000 1.024 123 S CB -0.422 62.792 63.200 0.024 0.000 0.861 123 S HN -0.294 8.042 8.310 0.043 0.000 0.456 124 S N 3.426 119.145 115.700 0.031 0.000 2.409 124 S HA -0.386 nan 4.470 nan 0.000 0.237 124 S C 2.014 176.634 174.600 0.032 0.000 1.060 124 S CA 2.627 60.846 58.200 0.032 0.000 1.052 124 S CB -0.642 62.583 63.200 0.041 0.000 0.871 124 S HN 0.284 8.614 8.310 0.034 0.000 0.465 125 N N 1.641 120.362 118.700 0.036 0.000 2.443 125 N HA -0.168 nan 4.740 nan 0.000 0.184 125 N C 1.685 177.212 175.510 0.029 0.000 1.037 125 N CA 2.036 55.107 53.050 0.035 0.000 0.896 125 N CB -0.398 38.111 38.487 0.037 0.000 0.959 125 N HN -0.413 7.953 8.380 0.039 0.037 0.442 126 I N -0.609 119.976 120.570 0.024 0.000 2.700 126 I HA -0.394 nan 4.170 nan 0.000 0.261 126 I C 0.749 176.875 176.117 0.015 0.000 1.219 126 I CA 2.926 64.237 61.300 0.018 0.000 1.463 126 I CB -0.622 37.383 38.000 0.008 0.000 1.092 126 I HN -0.121 8.050 8.210 0.024 0.052 0.452 127 D N 0.114 120.524 120.400 0.017 0.000 2.194 127 D HA -0.100 nan 4.640 nan 0.000 0.204 127 D C 1.078 177.387 176.300 0.016 0.000 0.964 127 D CA 2.708 56.717 54.000 0.015 0.000 0.846 127 D CB 0.394 41.203 40.800 0.016 0.000 0.962 127 D HN -0.226 8.103 8.370 0.019 0.052 0.490 128 C N -2.258 117.054 119.300 0.020 0.000 2.514 128 C HA 0.046 nan 4.460 nan 0.000 0.271 128 C C 0.606 175.608 174.990 0.021 0.000 1.399 128 C CA 0.105 59.136 59.018 0.022 0.000 1.765 128 C CB 0.700 28.457 27.740 0.027 0.000 1.893 128 C HN -0.373 7.750 8.230 0.023 0.121 0.531 129 L N -4.167 117.068 121.223 0.021 0.000 4.192 129 L HA -0.370 nan 4.340 nan 0.000 0.403 129 L C -0.717 176.169 176.870 0.026 0.000 1.163 129 L CA 0.427 55.280 54.840 0.021 0.000 0.937 129 L CB -2.432 39.638 42.059 0.018 0.000 2.134 129 L HN -0.302 7.770 8.230 0.021 0.171 0.754 130 V N -0.492 119.439 119.914 0.028 0.000 2.715 130 V HA -0.048 nan 4.120 nan 0.000 0.299 130 V C 0.048 176.164 176.094 0.037 0.000 1.054 130 V CA 0.349 62.665 62.300 0.028 0.000 1.077 130 V CB 0.439 32.277 31.823 0.025 0.000 0.972 130 V HN -0.744 7.463 8.190 0.028 0.000 0.484 131 S N 5.437 121.156 115.700 0.032 0.000 2.537 131 S HA 0.016 nan 4.470 nan 0.000 0.286 131 S C -1.068 173.559 174.600 0.046 0.000 1.299 131 S CA 1.272 59.497 58.200 0.043 0.000 1.067 131 S CB -0.047 63.164 63.200 0.019 0.000 0.864 131 S HN 0.015 8.339 8.310 0.023 0.000 0.494 132 I N -2.667 117.964 120.570 0.101 0.000 3.264 132 I HA 0.957 nan 4.170 nan 0.000 0.315 132 I C -1.503 174.730 176.117 0.194 0.000 1.154 132 I CA -2.247 59.127 61.300 0.123 0.000 0.962 132 I CB 4.110 42.199 38.000 0.148 0.000 1.265 132 I HN -0.044 8.259 8.210 0.155 0.000 0.463 133 G N -2.235 106.678 108.800 0.188 0.000 2.600 133 G HA2 0.463 nan 3.960 nan 0.000 0.293 133 G HA3 0.463 nan 3.960 nan 0.000 0.293 133 G C -2.582 172.478 174.900 0.266 0.000 1.408 133 G CA -0.233 44.980 45.100 0.188 0.000 0.782 133 G HN -0.524 7.855 8.290 0.148 0.000 0.482 134 T N 1.614 116.337 114.554 0.280 0.000 2.928 134 T HA 0.906 nan 4.350 nan 0.000 0.284 134 T C -0.845 174.024 174.700 0.282 0.000 1.008 134 T CA -0.044 62.241 62.100 0.308 0.000 1.057 134 T CB 1.208 70.283 68.868 0.345 0.000 1.018 134 T HN 0.061 8.401 8.240 0.167 0.000 0.493 135 I N 2.494 123.242 120.570 0.296 0.000 2.769 135 I HA 0.937 nan 4.170 nan 0.000 0.298 135 I C -2.070 174.217 176.117 0.282 0.000 1.128 135 I CA -1.046 60.360 61.300 0.178 0.000 1.031 135 I CB 3.988 42.052 38.000 0.106 0.000 1.235 135 I HN 0.911 9.212 8.210 0.327 0.105 0.423 136 F N 0.172 120.201 119.950 0.132 0.000 2.741 136 F HA 0.818 nan 4.527 nan 0.000 0.311 136 F C -2.343 173.458 175.800 0.002 0.000 1.149 136 F CA -1.703 56.369 58.000 0.121 0.000 0.930 136 F CB 2.536 41.577 39.000 0.069 0.000 1.312 136 F HN -0.027 7.889 8.300 -0.639 0.000 0.450 137 G N -2.159 106.727 108.800 0.144 0.000 2.719 137 G HA2 0.735 nan 3.960 nan 0.000 0.298 137 G HA3 0.735 nan 3.960 nan 0.000 0.298 137 G C -2.965 171.876 174.900 -0.099 0.000 1.411 137 G CA -0.524 44.497 45.100 -0.132 0.000 0.991 137 G HN 0.523 8.978 8.290 0.276 0.000 0.509 138 I N 2.412 122.856 120.570 -0.210 0.000 2.411 138 I HA 0.566 nan 4.170 nan 0.000 0.284 138 I C -1.644 174.433 176.117 -0.066 0.000 1.012 138 I CA -1.028 60.212 61.300 -0.101 0.000 1.119 138 I CB 1.891 39.795 38.000 -0.159 0.000 1.261 138 I HN 0.581 8.604 8.210 -0.312 0.000 0.448 139 Y N 6.629 126.996 120.300 0.112 0.000 2.376 139 Y HA 0.202 nan 4.550 nan 0.000 0.325 139 Y C -0.852 175.204 175.900 0.260 0.000 1.199 139 Y CA -1.158 57.023 58.100 0.136 0.000 1.206 139 Y CB 2.313 40.827 38.460 0.091 0.000 1.229 139 Y HN 0.876 9.242 8.280 0.312 0.101 0.480 140 R N 1.413 122.144 120.500 0.386 0.000 2.229 140 R HA 0.256 nan 4.340 nan 0.000 0.328 140 R C -1.105 175.254 176.300 0.098 0.000 1.009 140 R CA -1.528 54.703 56.100 0.220 0.000 0.864 140 R CB 0.776 31.191 30.300 0.192 0.000 1.085 140 R HN 0.401 8.890 8.270 0.365 0.000 0.453 141 K N 7.302 127.716 120.400 0.022 0.000 2.382 141 K HA -0.127 nan 4.320 nan 0.000 0.286 141 K C -0.678 175.910 176.600 -0.020 0.000 1.062 141 K CA 0.725 57.010 56.287 -0.003 0.000 1.000 141 K CB 0.051 32.541 32.500 -0.017 0.000 0.954 141 K HN 0.038 8.273 8.250 -0.024 0.000 0.470 142 N N 5.836 124.529 118.700 -0.011 0.000 2.395 142 N HA -0.043 nan 4.740 nan 0.000 0.175 142 N C 0.405 175.905 175.510 -0.016 0.000 1.029 142 N CA 0.785 53.828 53.050 -0.011 0.000 0.897 142 N CB 0.375 38.862 38.487 -0.000 0.000 0.991 142 N HN 0.544 8.917 8.380 -0.011 0.000 0.441 143 S N 0.126 115.815 115.700 -0.019 0.000 2.592 143 S HA 0.176 nan 4.470 nan 0.000 0.271 143 S C 0.812 175.402 174.600 -0.017 0.000 1.326 143 S CA 0.177 58.367 58.200 -0.017 0.000 1.024 143 S CB 1.060 64.248 63.200 -0.019 0.000 0.921 143 S HN -0.291 8.006 8.310 -0.021 0.000 0.527 144 T N -1.612 112.934 114.554 -0.014 0.000 2.904 144 T HA -0.119 nan 4.350 nan 0.000 0.267 144 T C -0.048 174.646 174.700 -0.011 0.000 1.059 144 T CA 1.419 63.512 62.100 -0.012 0.000 1.137 144 T CB -0.750 68.112 68.868 -0.010 0.000 0.879 144 T HN 0.453 8.686 8.240 -0.013 0.000 0.467 145 D N 0.457 120.851 120.400 -0.011 0.000 2.398 145 D HA -0.031 nan 4.640 nan 0.000 0.264 145 D C -0.063 176.233 176.300 -0.008 0.000 1.263 145 D CA -1.342 52.653 54.000 -0.009 0.000 1.037 145 D CB 0.300 41.095 40.800 -0.009 0.000 1.101 145 D HN -0.490 7.873 8.370 -0.012 0.000 0.551 146 E N -1.659 118.538 120.200 -0.006 0.000 2.529 146 E HA -0.048 nan 4.350 nan 0.000 0.259 146 E C -1.495 175.103 176.600 -0.004 0.000 0.966 146 E CA -1.027 55.371 56.400 -0.004 0.000 0.937 146 E CB -0.070 29.629 29.700 -0.003 0.000 0.923 146 E HN 0.101 8.457 8.360 -0.006 0.000 0.468 147 P HA -0.209 nan 4.420 nan 0.000 0.263 147 P C -1.732 175.568 177.300 -0.001 0.000 1.162 147 P CA 0.992 64.092 63.100 0.001 0.000 0.758 147 P CB 0.474 32.177 31.700 0.006 0.000 0.773 148 S N 3.496 119.195 115.700 -0.002 0.000 2.596 148 S HA 0.256 nan 4.470 nan 0.000 0.270 148 S C 0.340 174.934 174.600 -0.010 0.000 1.155 148 S CA -1.667 56.528 58.200 -0.007 0.000 0.827 148 S CB 2.319 65.512 63.200 -0.012 0.000 1.130 148 S HN 0.158 8.728 8.310 -0.001 -0.261 0.467 149 E N 2.899 123.090 120.200 -0.016 0.000 2.130 149 E HA -0.408 nan 4.350 nan 0.000 0.196 149 E C 1.413 177.993 176.600 -0.032 0.000 0.998 149 E CA 3.710 60.094 56.400 -0.026 0.000 0.806 149 E CB -0.290 29.390 29.700 -0.034 0.000 0.738 149 E HN 0.513 8.864 8.360 -0.015 0.000 0.459 150 K N -1.580 118.800 120.400 -0.033 0.000 2.211 150 K HA -0.224 nan 4.320 nan 0.000 0.204 150 K C 2.227 178.790 176.600 -0.062 0.000 1.047 150 K CA 2.285 58.546 56.287 -0.044 0.000 0.935 150 K CB -0.733 31.745 32.500 -0.036 0.000 0.728 150 K HN 0.073 8.297 8.250 -0.027 0.010 0.452 151 D N -0.864 119.506 120.400 -0.050 0.000 2.264 151 D HA -0.174 nan 4.640 nan 0.000 0.208 151 D C 0.620 176.851 176.300 -0.114 0.000 0.966 151 D CA 2.484 56.445 54.000 -0.065 0.000 0.864 151 D CB -0.192 40.594 40.800 -0.023 0.000 0.933 151 D HN -0.211 7.999 8.370 -0.032 0.140 0.499 152 A N -2.845 119.929 122.820 -0.078 0.000 2.072 152 A HA 0.031 nan 4.320 nan 0.000 0.216 152 A C 0.766 178.253 177.584 -0.162 0.000 1.156 152 A CA 1.234 53.228 52.037 -0.072 0.000 0.701 152 A CB 0.925 19.948 19.000 0.037 0.000 0.816 152 A HN -0.282 7.696 8.150 -0.047 0.144 0.458 153 L N -1.181 119.961 121.223 -0.136 0.000 2.533 153 L HA -0.068 nan 4.340 nan 0.000 0.239 153 L C -0.726 176.041 176.870 -0.172 0.000 1.376 153 L CA -0.255 54.515 54.840 -0.117 0.000 1.240 153 L CB -2.049 39.967 42.059 -0.072 0.000 1.487 153 L HN -0.558 7.446 8.230 -0.111 0.159 0.419 154 Q N 1.504 121.116 119.800 -0.314 0.000 2.377 154 Q HA 0.352 nan 4.340 nan 0.000 0.271 154 Q C -2.472 173.413 176.000 -0.192 0.000 1.077 154 Q CA -3.541 52.042 55.803 -0.367 0.000 0.820 154 Q CB 3.073 31.360 28.738 -0.751 0.000 1.347 154 Q HN -0.309 7.679 8.270 -0.367 0.062 0.444 155 P HA 0.060 nan 4.420 nan 0.000 0.271 155 P C 0.095 177.546 177.300 0.252 0.000 1.216 155 P CA -0.573 62.582 63.100 0.092 0.000 0.776 155 P CB 1.046 32.788 31.700 0.070 0.000 0.881 156 G N 2.602 111.545 108.800 0.238 0.000 2.485 156 G HA2 -0.391 nan 3.960 nan 0.000 0.221 156 G HA3 -0.391 nan 3.960 nan 0.000 0.221 156 G C 1.558 176.602 174.900 0.240 0.000 1.115 156 G CA 2.023 47.261 45.100 0.231 0.000 0.751 156 G HN 0.343 8.792 8.290 0.169 -0.057 0.567 157 R N 1.173 121.792 120.500 0.200 0.000 2.159 157 R HA -0.239 nan 4.340 nan 0.000 0.237 157 R C 1.319 177.759 176.300 0.233 0.000 1.131 157 R CA 2.035 58.248 56.100 0.188 0.000 0.982 157 R CB -0.451 29.920 30.300 0.118 0.000 0.868 157 R HN -0.112 8.230 8.270 0.160 0.023 0.453 158 N N -3.290 115.570 118.700 0.265 0.000 2.446 158 N HA -0.059 nan 4.740 nan 0.000 0.179 158 N C 0.591 176.286 175.510 0.308 0.000 1.054 158 N CA 0.565 53.779 53.050 0.273 0.000 0.905 158 N CB 0.700 39.332 38.487 0.242 0.000 0.973 158 N HN -0.207 8.180 8.380 0.284 0.163 0.448 159 L N -0.591 120.770 121.223 0.230 0.000 2.605 159 L HA -0.327 nan 4.340 nan 0.000 0.296 159 L C 0.771 177.628 176.870 -0.023 0.000 1.255 159 L CA 1.178 55.942 54.840 -0.127 0.000 0.879 159 L CB 0.387 42.061 42.059 -0.641 0.000 1.124 159 L HN -0.777 7.612 8.230 0.264 0.000 0.507 160 V N 3.186 123.049 119.914 -0.084 0.000 2.374 160 V HA -0.076 nan 4.120 nan 0.000 0.241 160 V C -1.132 174.950 176.094 -0.020 0.000 1.034 160 V CA 2.539 64.855 62.300 0.027 0.000 1.037 160 V CB 0.657 32.518 31.823 0.063 0.000 0.682 160 V HN 0.073 8.170 8.190 -0.155 0.000 0.463 161 A N -5.816 116.879 122.820 -0.208 0.000 2.574 161 A HA 0.775 nan 4.320 nan 0.000 0.297 161 A C -3.054 174.341 177.584 -0.316 0.000 1.062 161 A CA -0.925 51.012 52.037 -0.166 0.000 0.686 161 A CB 3.275 22.222 19.000 -0.089 0.000 1.285 161 A HN -0.819 7.160 8.150 -0.284 0.000 0.403 162 A N -0.388 122.279 122.820 -0.254 0.000 2.597 162 A HA 0.892 nan 4.320 nan 0.000 0.292 162 A C -2.436 174.923 177.584 -0.375 0.000 1.057 162 A CA -0.162 51.651 52.037 -0.373 0.000 0.674 162 A CB 2.932 21.625 19.000 -0.513 0.000 1.278 162 A HN 0.422 8.504 8.150 -0.114 0.000 0.416 163 G N -2.293 106.011 108.800 -0.827 0.000 2.325 163 G HA2 0.652 nan 3.960 nan 0.000 0.295 163 G HA3 0.652 nan 3.960 nan 0.000 0.295 163 G C -3.341 171.085 174.900 -0.791 0.000 1.274 163 G CA 1.102 45.829 45.100 -0.622 0.000 0.857 163 G HN -0.402 7.127 8.290 -1.269 0.000 0.499 164 Y N -5.691 114.423 120.300 -0.310 0.000 2.638 164 Y HA 0.868 nan 4.550 nan 0.000 0.335 164 Y C -2.836 173.054 175.900 -0.016 0.000 1.155 164 Y CA -2.813 55.184 58.100 -0.173 0.000 1.046 164 Y CB 2.694 41.055 38.460 -0.165 0.000 1.303 164 Y HN 0.474 8.229 8.280 -0.874 0.000 0.460 165 A N -1.463 121.459 122.820 0.171 0.000 2.331 165 A HA 0.737 nan 4.320 nan 0.000 0.320 165 A C -2.754 174.699 177.584 -0.217 0.000 1.138 165 A CA -1.872 50.146 52.037 -0.031 0.000 0.790 165 A CB 2.103 21.104 19.000 0.002 0.000 1.206 165 A HN 0.550 8.844 8.150 0.240 0.000 0.470 166 L N 3.552 124.587 121.223 -0.313 0.000 2.341 166 L HA 0.773 nan 4.340 nan 0.000 0.278 166 L C -2.397 174.154 176.870 -0.533 0.000 1.005 166 L CA -1.645 52.982 54.840 -0.354 0.000 0.818 166 L CB 3.831 45.791 42.059 -0.165 0.000 1.259 166 L HN 0.490 8.582 8.230 -0.229 0.000 0.418 167 Y N 4.768 125.094 120.300 0.043 0.000 2.388 167 Y HA 0.475 nan 4.550 nan 0.000 0.328 167 Y C -1.113 174.794 175.900 0.012 0.000 0.963 167 Y CA -1.861 56.255 58.100 0.028 0.000 1.240 167 Y CB 0.880 39.359 38.460 0.031 0.000 1.118 167 Y HN 0.806 8.983 8.280 -0.172 0.000 0.484 168 G N 1.278 110.135 108.800 0.095 0.000 2.871 168 G HA2 0.350 nan 3.960 nan 0.000 0.282 168 G HA3 0.350 nan 3.960 nan 0.000 0.282 168 G C -0.681 174.246 174.900 0.045 0.000 1.212 168 G CA -0.603 44.532 45.100 0.060 0.000 0.812 168 G HN -0.737 7.599 8.290 0.078 0.000 0.547 169 S N -0.003 115.713 115.700 0.027 0.000 2.407 169 S HA -0.276 nan 4.470 nan 0.000 0.235 169 S C 0.119 174.725 174.600 0.011 0.000 1.036 169 S CA 2.408 60.619 58.200 0.018 0.000 1.013 169 S CB 0.168 63.376 63.200 0.012 0.000 0.820 169 S HN 0.243 8.568 8.310 0.024 0.000 0.476 170 A N 0.732 123.557 122.820 0.008 0.000 2.475 170 A HA 0.271 nan 4.320 nan 0.000 0.301 170 A C -1.597 175.982 177.584 -0.008 0.000 1.059 170 A CA -0.627 51.407 52.037 -0.006 0.000 0.710 170 A CB 2.307 21.301 19.000 -0.011 0.000 1.288 170 A HN -0.741 7.389 8.150 0.009 0.026 0.408 171 T N 2.894 117.436 114.554 -0.020 0.000 2.806 171 T HA 0.534 nan 4.350 nan 0.000 0.290 171 T C -1.370 173.319 174.700 -0.018 0.000 0.966 171 T CA 0.468 62.558 62.100 -0.016 0.000 1.060 171 T CB 0.255 69.139 68.868 0.027 0.000 0.927 171 T HN 0.494 8.709 8.240 -0.040 0.000 0.485 172 M N 5.537 125.138 119.600 0.001 0.000 2.371 172 M HA 0.662 nan 4.480 nan 0.000 0.287 172 M C -2.861 173.471 176.300 0.053 0.000 1.149 172 M CA -0.390 54.951 55.300 0.069 0.000 0.929 172 M CB 4.448 37.030 32.600 -0.031 0.000 1.683 172 M HN 0.594 8.834 8.290 -0.083 0.000 0.470 173 L N 5.287 126.596 121.223 0.143 0.000 2.294 173 L HA 0.670 nan 4.340 nan 0.000 0.283 173 L C -2.249 174.557 176.870 -0.106 0.000 1.015 173 L CA -1.161 53.666 54.840 -0.023 0.000 0.831 173 L CB 2.080 44.072 42.059 -0.112 0.000 1.217 173 L HN 0.267 8.552 8.230 0.275 0.110 0.420 174 V N 8.109 127.769 119.914 -0.423 0.000 2.383 174 V HA 0.541 nan 4.120 nan 0.000 0.275 174 V C -1.883 173.997 176.094 -0.357 0.000 1.036 174 V CA -0.630 61.425 62.300 -0.409 0.000 0.889 174 V CB 0.414 31.863 31.823 -0.624 0.000 0.985 174 V HN 0.219 7.983 8.190 -0.709 0.000 0.459 175 L N 8.728 129.885 121.223 -0.110 0.000 2.362 175 L HA 0.920 nan 4.340 nan 0.000 0.275 175 L C -2.708 174.169 176.870 0.011 0.000 0.998 175 L CA -1.448 53.382 54.840 -0.018 0.000 0.820 175 L CB 4.438 46.555 42.059 0.097 0.000 1.270 175 L HN 0.682 8.874 8.230 -0.063 0.000 0.415 176 A N 6.375 129.220 122.820 0.043 0.000 2.291 176 A HA 0.883 nan 4.320 nan 0.000 0.311 176 A C -2.255 175.477 177.584 0.248 0.000 1.224 176 A CA -1.424 50.695 52.037 0.137 0.000 0.821 176 A CB 1.747 20.864 19.000 0.195 0.000 1.172 176 A HN 1.061 9.124 8.150 0.014 0.096 0.494 177 M N 3.335 123.072 119.600 0.228 0.000 2.755 177 M HA 0.626 nan 4.480 nan 0.000 0.298 177 M C 1.126 177.547 176.300 0.202 0.000 1.251 177 M CA -1.345 54.102 55.300 0.244 0.000 0.817 177 M CB 4.643 37.358 32.600 0.192 0.000 1.760 177 M HN 0.550 8.940 8.290 0.166 0.000 0.473 178 V N 0.532 120.557 119.914 0.184 0.000 2.370 178 V HA -0.469 nan 4.120 nan 0.000 0.252 178 V C 0.428 176.559 176.094 0.062 0.000 1.068 178 V CA 3.853 66.219 62.300 0.109 0.000 1.061 178 V CB -0.308 31.580 31.823 0.107 0.000 0.656 178 V HN 0.549 8.859 8.190 0.201 0.000 0.455 179 N N -3.321 115.430 118.700 0.086 0.000 2.459 179 N HA -0.083 nan 4.740 nan 0.000 0.181 179 N C 0.401 175.950 175.510 0.064 0.000 1.046 179 N CA 0.723 53.818 53.050 0.074 0.000 0.904 179 N CB 0.210 38.758 38.487 0.102 0.000 0.964 179 N HN -0.058 8.387 8.380 0.109 0.000 0.444 180 G N -1.949 106.890 108.800 0.065 0.000 2.320 180 G HA2 -0.009 nan 3.960 nan 0.000 0.295 180 G HA3 -0.009 nan 3.960 nan 0.000 0.295 180 G C -3.298 171.614 174.900 0.020 0.000 1.332 180 G CA -0.120 44.999 45.100 0.032 0.000 0.827 180 G HN -0.487 7.739 8.290 0.084 0.115 0.526 181 V N -0.413 119.488 119.914 -0.021 0.000 2.495 181 V HA 0.637 nan 4.120 nan 0.000 0.298 181 V C -1.481 174.547 176.094 -0.110 0.000 1.031 181 V CA -1.604 60.671 62.300 -0.041 0.000 0.871 181 V CB 2.042 33.846 31.823 -0.031 0.000 0.988 181 V HN 0.378 8.551 8.190 -0.029 0.000 0.432 182 N N 4.979 123.575 118.700 -0.173 0.000 2.242 182 N HA 0.604 nan 4.740 nan 0.000 0.292 182 N C -2.094 173.209 175.510 -0.345 0.000 1.125 182 N CA -0.573 52.266 53.050 -0.351 0.000 0.783 182 N CB 4.809 42.915 38.487 -0.634 0.000 1.558 182 N HN 0.139 8.445 8.380 -0.123 0.000 0.472 183 C N 1.047 120.117 119.300 -0.384 0.000 2.303 183 C HA 0.773 nan 4.460 nan 0.000 0.326 183 C C -1.117 173.657 174.990 -0.360 0.000 1.285 183 C CA -0.228 58.649 59.018 -0.235 0.000 1.675 183 C CB -0.050 27.638 27.740 -0.086 0.000 2.289 183 C HN 0.622 8.614 8.230 -0.397 0.000 0.512 184 F N 4.055 123.967 119.950 -0.062 0.000 2.497 184 F HA 0.791 nan 4.527 nan 0.000 0.331 184 F C -1.330 174.545 175.800 0.125 0.000 1.060 184 F CA -1.749 56.267 58.000 0.027 0.000 0.989 184 F CB 3.655 42.664 39.000 0.016 0.000 1.245 184 F HN 1.051 9.331 8.300 0.157 0.115 0.486 185 M N 0.582 120.381 119.600 0.331 0.000 2.326 185 M HA 0.515 nan 4.480 nan 0.000 0.292 185 M C -2.176 174.123 176.300 -0.002 0.000 1.081 185 M CA -1.099 54.290 55.300 0.148 0.000 0.919 185 M CB 4.110 36.741 32.600 0.053 0.000 1.634 185 M HN 0.780 9.251 8.290 0.365 0.038 0.451 186 L N 6.148 127.187 121.223 -0.305 0.000 2.313 186 L HA 0.287 nan 4.340 nan 0.000 0.282 186 L C -1.717 174.967 176.870 -0.310 0.000 1.092 186 L CA 0.193 54.612 54.840 -0.702 0.000 0.831 186 L CB 0.759 42.141 42.059 -1.128 0.000 1.159 186 L HN 0.608 8.706 8.230 -0.220 0.000 0.442 187 D N 7.911 128.181 120.400 -0.217 0.000 2.347 187 D HA 0.282 nan 4.640 nan 0.000 0.235 187 D C -0.976 175.251 176.300 -0.122 0.000 1.149 187 D CA -2.890 51.042 54.000 -0.114 0.000 0.850 187 D CB 2.129 42.897 40.800 -0.052 0.000 1.061 187 D HN 0.370 8.604 8.370 -0.226 0.000 0.487 188 P HA 0.012 nan 4.420 nan 0.000 0.236 188 P C -0.713 176.555 177.300 -0.053 0.000 1.177 188 P CA 0.752 63.801 63.100 -0.084 0.000 0.773 188 P CB 0.176 31.836 31.700 -0.067 0.000 0.878 189 A N -0.121 122.673 122.820 -0.043 0.000 1.854 189 A HA -0.143 nan 4.320 nan 0.000 0.214 189 A C 1.083 178.652 177.584 -0.024 0.000 1.192 189 A CA 2.043 54.063 52.037 -0.027 0.000 0.611 189 A CB 0.192 19.180 19.000 -0.020 0.000 0.832 189 A HN -0.238 7.999 8.150 -0.047 -0.116 0.442 190 I N -7.815 112.740 120.570 -0.026 0.000 3.883 190 I HA 0.258 nan 4.170 nan 0.000 0.326 190 I C 0.764 176.870 176.117 -0.017 0.000 1.283 190 I CA -0.815 60.476 61.300 -0.015 0.000 1.161 190 I CB 0.561 38.559 38.000 -0.003 0.000 1.012 190 I HN -0.779 7.623 8.210 -0.032 -0.211 0.421 191 G N 1.015 109.790 108.800 -0.041 0.000 2.371 191 G HA2 -0.424 nan 3.960 nan 0.000 0.299 191 G HA3 -0.424 nan 3.960 nan 0.000 0.299 191 G C -1.341 173.549 174.900 -0.016 0.000 1.014 191 G CA 0.911 45.983 45.100 -0.047 0.000 1.097 191 G HN -0.206 7.883 8.290 -0.053 0.170 0.512 192 E N -1.953 118.227 120.200 -0.034 0.000 2.367 192 E HA 0.360 nan 4.350 nan 0.000 0.273 192 E C -2.088 174.562 176.600 0.084 0.000 0.903 192 E CA -1.875 54.568 56.400 0.070 0.000 0.764 192 E CB 4.710 34.450 29.700 0.067 0.000 1.252 192 E HN -0.809 7.501 8.360 -0.084 0.000 0.446 193 F N 0.552 120.496 119.950 -0.010 0.000 2.410 193 F HA 0.559 nan 4.527 nan 0.000 0.349 193 F C -0.438 175.424 175.800 0.103 0.000 1.117 193 F CA -0.032 57.982 58.000 0.023 0.000 1.104 193 F CB 1.362 40.333 39.000 -0.050 0.000 1.122 193 F HN 0.390 8.949 8.300 0.431 0.000 0.483 194 I N 2.334 123.109 120.570 0.342 0.000 2.412 194 I HA 0.454 nan 4.170 nan 0.000 0.296 194 I C -1.072 175.255 176.117 0.349 0.000 0.987 194 I CA -2.750 58.726 61.300 0.294 0.000 1.180 194 I CB 1.016 39.100 38.000 0.140 0.000 1.340 194 I HN 0.786 9.053 8.210 0.264 0.102 0.455 195 L N 8.846 130.258 121.223 0.316 0.000 2.530 195 L HA -0.019 nan 4.340 nan 0.000 0.273 195 L C -1.240 175.548 176.870 -0.137 0.000 1.141 195 L CA 1.028 55.777 54.840 -0.152 0.000 0.905 195 L CB -0.539 41.432 42.059 -0.146 0.000 1.202 195 L HN 0.029 8.475 8.230 0.360 0.000 0.473 196 V N 2.430 122.224 119.914 -0.200 0.000 2.950 196 V HA 0.332 nan 4.120 nan 0.000 0.231 196 V C -0.024 175.982 176.094 -0.147 0.000 1.205 196 V CA -0.028 62.204 62.300 -0.113 0.000 1.239 196 V CB 0.785 32.579 31.823 -0.049 0.000 1.050 196 V HN 0.242 8.249 8.190 -0.304 0.000 0.498 197 D N 1.689 121.981 120.400 -0.179 0.000 2.217 197 D HA 0.246 nan 4.640 nan 0.000 0.243 197 D C -1.489 174.685 176.300 -0.210 0.000 1.054 197 D CA -0.579 53.336 54.000 -0.142 0.000 0.838 197 D CB 2.709 43.457 40.800 -0.087 0.000 1.162 197 D HN -0.535 7.708 8.370 -0.211 0.000 0.472 198 R N 2.947 123.350 120.500 -0.162 0.000 2.540 198 R HA 0.274 nan 4.340 nan 0.000 0.287 198 R C -0.798 175.439 176.300 -0.104 0.000 0.980 198 R CA -0.988 55.013 56.100 -0.165 0.000 0.966 198 R CB 1.338 31.578 30.300 -0.101 0.000 1.106 198 R HN 0.302 8.504 8.270 -0.114 0.000 0.480 199 N N -1.339 117.302 118.700 -0.099 0.000 2.708 199 N HA -0.390 nan 4.740 nan 0.000 0.251 199 N C 0.328 175.810 175.510 -0.047 0.000 1.017 199 N CA 0.318 53.336 53.050 -0.054 0.000 0.742 199 N CB -0.122 38.352 38.487 -0.023 0.000 0.943 199 N HN 0.330 8.628 8.380 -0.136 0.000 0.539 200 V N -1.282 118.596 119.914 -0.061 0.000 2.726 200 V HA -0.300 nan 4.120 nan 0.000 0.304 200 V C -0.931 175.143 176.094 -0.033 0.000 1.115 200 V CA 1.723 63.995 62.300 -0.046 0.000 1.264 200 V CB -0.230 31.565 31.823 -0.047 0.000 0.867 200 V HN -0.695 7.423 8.190 -0.085 0.021 0.498 201 K N 4.510 124.893 120.400 -0.028 0.000 2.427 201 K HA 0.404 nan 4.320 nan 0.000 0.252 201 K C -1.154 175.431 176.600 -0.025 0.000 0.931 201 K CA -2.007 54.266 56.287 -0.024 0.000 0.793 201 K CB 2.739 35.226 32.500 -0.022 0.000 1.211 201 K HN -0.187 8.046 8.250 -0.029 0.000 0.426 202 I N 3.273 123.829 120.570 -0.023 0.000 2.945 202 I HA 0.012 nan 4.170 nan 0.000 0.292 202 I C -1.206 174.889 176.117 -0.035 0.000 1.093 202 I CA -0.761 60.522 61.300 -0.028 0.000 1.336 202 I CB 1.539 39.526 38.000 -0.020 0.000 1.435 202 I HN 0.172 8.370 8.210 -0.021 0.000 0.593 203 K N 3.516 123.883 120.400 -0.055 0.000 2.295 203 K HA -0.024 nan 4.320 nan 0.000 0.270 203 K C 0.867 177.439 176.600 -0.046 0.000 1.011 203 K CA 0.649 56.899 56.287 -0.063 0.000 0.953 203 K CB 0.391 32.824 32.500 -0.111 0.000 0.956 203 K HN 0.374 8.584 8.250 -0.066 0.000 0.477 204 K N 1.112 121.494 120.400 -0.032 0.000 1.985 204 K HA -0.343 nan 4.320 nan 0.000 0.210 204 K C 0.554 177.154 176.600 0.001 0.000 1.047 204 K CA 3.159 59.439 56.287 -0.012 0.000 0.932 204 K CB 0.062 32.559 32.500 -0.005 0.000 0.716 204 K HN 0.343 8.573 8.250 -0.033 0.000 0.439 205 K N -3.194 117.204 120.400 -0.004 0.000 2.281 205 K HA 0.255 nan 4.320 nan 0.000 0.242 205 K C -0.934 175.635 176.600 -0.051 0.000 0.971 205 K CA -1.969 54.330 56.287 0.021 0.000 0.834 205 K CB 3.175 35.708 32.500 0.054 0.000 1.181 205 K HN -0.774 7.465 8.250 -0.019 0.000 0.435 206 G N -0.333 108.416 108.800 -0.084 0.000 2.866 206 G HA2 0.486 nan 3.960 nan 0.000 0.289 206 G HA3 0.486 nan 3.960 nan 0.000 0.289 206 G C -1.975 172.602 174.900 -0.538 0.000 1.396 206 G CA -0.818 44.126 45.100 -0.260 0.000 0.848 206 G HN -0.173 8.501 8.290 0.006 -0.380 0.515 207 S N -2.350 112.957 115.700 -0.655 0.000 2.588 207 S HA 0.206 nan 4.470 nan 0.000 0.245 207 S C -1.162 173.052 174.600 -0.644 0.000 1.021 207 S CA -0.210 57.395 58.200 -0.992 0.000 1.006 207 S CB 0.449 63.368 63.200 -0.468 0.000 0.830 207 S HN 0.391 8.378 8.310 -0.538 0.000 0.468 208 I N -0.225 120.173 120.570 -0.286 0.000 2.571 208 I HA 0.660 nan 4.170 nan 0.000 0.289 208 I C -2.187 174.137 176.117 0.346 0.000 1.115 208 I CA -1.611 59.757 61.300 0.113 0.000 1.045 208 I CB 2.857 40.914 38.000 0.094 0.000 1.238 208 I HN -0.915 7.115 8.210 -0.300 0.000 0.424 209 Y N 3.672 124.141 120.300 0.282 0.000 2.387 209 Y HA 0.679 nan 4.550 nan 0.000 0.336 209 Y C -2.427 173.588 175.900 0.192 0.000 1.067 209 Y CA -3.226 55.032 58.100 0.264 0.000 1.114 209 Y CB 2.085 40.716 38.460 0.285 0.000 1.208 209 Y HN 0.311 8.879 8.280 0.481 0.000 0.458 210 S N 1.922 117.699 115.700 0.128 0.000 2.647 210 S HA 0.504 nan 4.470 nan 0.000 0.300 210 S C -2.232 172.359 174.600 -0.015 0.000 1.129 210 S CA -1.806 56.465 58.200 0.118 0.000 1.029 210 S CB 1.721 65.154 63.200 0.389 0.000 1.007 210 S HN 0.051 8.490 8.310 0.214 0.000 0.484 211 I N 3.154 123.618 120.570 -0.176 0.000 2.828 211 I HA 0.067 nan 4.170 nan 0.000 0.295 211 I C -2.613 172.792 176.117 -1.187 0.000 1.459 211 I CA -0.686 60.276 61.300 -0.563 0.000 1.015 211 I CB 4.334 42.068 38.000 -0.443 0.000 1.345 211 I HN 0.010 8.117 8.210 -0.173 0.000 0.449 212 N N 6.349 124.128 118.700 -1.534 0.000 2.421 212 N HA -0.015 nan 4.740 nan 0.000 0.260 212 N C 0.785 176.031 175.510 -0.440 0.000 1.173 212 N CA -0.535 51.760 53.050 -1.258 0.000 0.960 212 N CB -0.602 37.367 38.487 -0.863 0.000 1.273 212 N HN 0.306 7.986 8.380 -1.168 0.000 0.497 213 E N 7.046 127.071 120.200 -0.292 0.000 2.338 213 E HA -0.274 nan 4.350 nan 0.000 0.197 213 E C 1.645 178.157 176.600 -0.146 0.000 1.007 213 E CA 1.983 58.388 56.400 0.008 0.000 0.849 213 E CB -0.162 29.552 29.700 0.023 0.000 0.774 213 E HN -0.116 8.001 8.360 -0.404 0.000 0.506 214 G N -1.207 107.389 108.800 -0.341 0.000 2.527 214 G HA2 -0.195 nan 3.960 nan 0.000 0.219 214 G HA3 -0.195 nan 3.960 nan 0.000 0.219 214 G C 0.611 175.293 174.900 -0.363 0.000 1.117 214 G CA 1.409 46.294 45.100 -0.359 0.000 0.759 214 G HN -0.311 7.943 8.290 -0.406 -0.208 0.556 215 Y N -1.053 119.063 120.300 -0.306 0.000 2.583 215 Y HA 0.143 nan 4.550 nan 0.000 0.294 215 Y C 0.136 175.298 175.900 -1.230 0.000 1.170 215 Y CA -3.542 54.221 58.100 -0.562 0.000 1.265 215 Y CB -2.070 36.143 38.460 -0.411 0.000 1.119 215 Y HN -0.750 7.149 8.280 -0.544 0.055 0.522 216 A N 0.096 122.440 122.820 -0.793 0.000 2.067 216 A HA -0.222 nan 4.320 nan 0.000 0.219 216 A C -0.323 176.986 177.584 -0.459 0.000 1.158 216 A CA 2.387 53.972 52.037 -0.754 0.000 0.661 216 A CB -0.685 18.201 19.000 -0.189 0.000 0.801 216 A HN -0.424 7.373 8.150 -0.442 0.088 0.452 217 K N -4.300 115.902 120.400 -0.330 0.000 2.486 217 K HA -0.114 nan 4.320 nan 0.000 0.194 217 K C 0.903 177.389 176.600 -0.190 0.000 1.033 217 K CA 1.583 57.754 56.287 -0.194 0.000 1.004 217 K CB -0.519 31.910 32.500 -0.119 0.000 0.798 217 K HN -0.185 7.851 8.250 -0.306 0.030 0.495 218 E N -2.317 117.698 120.200 -0.308 0.000 2.372 218 E HA 0.055 nan 4.350 nan 0.000 0.201 218 E C -0.351 176.203 176.600 -0.077 0.000 0.938 218 E CA -0.158 56.126 56.400 -0.194 0.000 0.944 218 E CB 1.034 30.619 29.700 -0.193 0.000 0.937 218 E HN -0.084 7.753 8.360 -0.524 0.208 0.495 219 F N 2.027 121.971 119.950 -0.010 0.000 2.495 219 F HA -0.257 nan 4.527 nan 0.000 0.370 219 F C -0.824 174.938 175.800 -0.063 0.000 1.117 219 F CA -1.039 56.942 58.000 -0.031 0.000 1.060 219 F CB -2.040 36.936 39.000 -0.039 0.000 1.065 219 F HN -0.836 7.064 8.300 -0.665 0.000 0.571 220 D N 2.749 123.234 120.400 0.143 0.000 2.525 220 D HA -0.110 nan 4.640 nan 0.000 0.235 220 D C -0.791 175.440 176.300 -0.115 0.000 1.137 220 D CA -0.622 53.390 54.000 0.021 0.000 0.868 220 D CB 0.042 40.874 40.800 0.053 0.000 1.180 220 D HN -0.478 8.007 8.370 0.191 0.000 0.465 221 P HA -0.175 nan 4.420 nan 0.000 0.231 221 P C -0.554 176.359 177.300 -0.646 0.000 1.158 221 P CA 1.658 64.551 63.100 -0.345 0.000 0.763 221 P CB -0.231 31.292 31.700 -0.294 0.000 0.805 222 A N -0.601 121.807 122.820 -0.685 0.000 1.872 222 A HA -0.181 nan 4.320 nan 0.000 0.214 222 A C 1.739 179.029 177.584 -0.490 0.000 1.187 222 A CA 2.811 54.371 52.037 -0.794 0.000 0.614 222 A CB -0.577 17.548 19.000 -1.459 0.000 0.826 222 A HN -0.281 7.432 8.150 -0.569 0.095 0.442 223 I N -3.305 117.037 120.570 -0.380 0.000 2.090 223 I HA -0.503 nan 4.170 nan 0.000 0.236 223 I C 1.945 178.000 176.117 -0.103 0.000 1.064 223 I CA 3.027 64.203 61.300 -0.207 0.000 1.324 223 I CB -1.508 36.366 38.000 -0.210 0.000 1.044 223 I HN 0.341 8.311 8.210 -0.399 0.000 0.399 224 T N -2.213 112.314 114.554 -0.044 0.000 2.721 224 T HA -0.436 nan 4.350 nan 0.000 0.268 224 T C 1.797 176.461 174.700 -0.061 0.000 1.038 224 T CA 3.779 65.882 62.100 0.004 0.000 1.145 224 T CB -0.881 68.000 68.868 0.020 0.000 0.858 224 T HN 0.025 8.250 8.240 -0.025 0.000 0.459 225 E N 2.944 123.083 120.200 -0.101 0.000 2.012 225 E HA -0.425 nan 4.350 nan 0.000 0.197 225 E C 1.365 177.919 176.600 -0.076 0.000 1.007 225 E CA 2.935 59.285 56.400 -0.083 0.000 0.816 225 E CB -0.416 29.237 29.700 -0.078 0.000 0.762 225 E HN -0.679 7.575 8.360 -0.156 0.012 0.451 226 Y N -0.152 120.040 120.300 -0.180 0.000 2.207 226 Y HA -0.390 nan 4.550 nan 0.000 0.287 226 Y C 2.092 177.841 175.900 -0.251 0.000 1.156 226 Y CA 3.293 61.279 58.100 -0.190 0.000 1.182 226 Y CB 0.122 38.484 38.460 -0.164 0.000 0.979 226 Y HN -0.689 7.608 8.280 0.028 0.000 0.521 227 I N -1.721 118.783 120.570 -0.110 0.000 2.127 227 I HA -0.703 nan 4.170 nan 0.000 0.241 227 I C 1.959 177.880 176.117 -0.328 0.000 1.075 227 I CA 3.863 65.009 61.300 -0.256 0.000 1.334 227 I CB -0.343 37.610 38.000 -0.077 0.000 1.040 227 I HN 0.360 8.352 8.210 -0.024 0.203 0.405 228 Q N -0.447 119.224 119.800 -0.215 0.000 2.016 228 Q HA -0.313 nan 4.340 nan 0.000 0.200 228 Q C 1.958 177.818 176.000 -0.234 0.000 0.978 228 Q CA 2.824 58.501 55.803 -0.210 0.000 0.833 228 Q CB -0.464 28.152 28.738 -0.203 0.000 0.895 228 Q HN 0.027 8.200 8.270 -0.162 0.000 0.427 229 R N -1.779 118.564 120.500 -0.261 0.000 2.226 229 R HA -0.406 nan 4.340 nan 0.000 0.246 229 R C 1.681 177.740 176.300 -0.402 0.000 1.161 229 R CA 2.760 58.688 56.100 -0.288 0.000 0.997 229 R CB -0.307 29.823 30.300 -0.283 0.000 0.870 229 R HN 0.107 8.238 8.270 -0.232 0.000 0.465 230 K N -3.817 116.257 120.400 -0.544 0.000 2.287 230 K HA 0.074 nan 4.320 nan 0.000 0.199 230 K C 2.174 178.548 176.600 -0.377 0.000 1.061 230 K CA 1.476 57.365 56.287 -0.663 0.000 0.976 230 K CB 0.236 32.121 32.500 -1.025 0.000 0.898 230 K HN -0.532 7.229 8.250 -0.544 0.163 0.492 231 K N -0.230 120.010 120.400 -0.266 0.000 1.984 231 K HA -0.202 nan 4.320 nan 0.000 0.209 231 K C 1.108 177.789 176.600 0.135 0.000 1.046 231 K CA 3.434 59.712 56.287 -0.015 0.000 0.934 231 K CB 0.554 33.103 32.500 0.082 0.000 0.717 231 K HN -0.535 7.430 8.250 -0.338 0.082 0.438 232 F N -0.728 119.144 119.950 -0.130 0.000 2.293 232 F HA 0.318 nan 4.527 nan 0.000 0.370 232 F C -2.099 173.626 175.800 -0.124 0.000 1.090 232 F CA -3.558 54.386 58.000 -0.092 0.000 1.133 232 F CB -0.044 38.913 39.000 -0.071 0.000 1.360 232 F HN -0.523 7.898 8.300 0.202 0.000 0.489 233 P HA 0.332 nan 4.420 nan 0.000 0.277 233 P C -1.492 175.794 177.300 -0.025 0.000 1.354 233 P CA -2.084 60.978 63.100 -0.064 0.000 0.891 233 P CB -0.125 31.524 31.700 -0.085 0.000 1.058 234 P HA -0.112 nan 4.420 nan 0.000 0.236 234 P C -0.980 176.309 177.300 -0.018 0.000 1.172 234 P CA 1.549 64.641 63.100 -0.014 0.000 0.759 234 P CB -0.586 31.096 31.700 -0.031 0.000 0.843 235 D N -2.358 118.024 120.400 -0.029 0.000 2.319 235 D HA -0.047 nan 4.640 nan 0.000 0.230 235 D C -0.571 175.722 176.300 -0.012 0.000 1.094 235 D CA -0.397 53.590 54.000 -0.022 0.000 0.856 235 D CB -1.304 39.479 40.800 -0.029 0.000 0.915 235 D HN -0.243 8.011 8.370 -0.044 0.089 0.517 236 N N -0.892 117.804 118.700 -0.007 0.000 2.705 236 N HA -0.390 nan 4.740 nan 0.000 0.255 236 N C -1.194 174.315 175.510 -0.001 0.000 1.008 236 N CA 0.993 54.042 53.050 -0.002 0.000 0.742 236 N CB -0.531 37.956 38.487 -0.000 0.000 0.906 236 N HN -0.214 8.055 8.380 -0.005 0.108 0.541 237 S N -1.237 114.461 115.700 -0.003 0.000 2.689 237 S HA 0.169 nan 4.470 nan 0.000 0.306 237 S C -1.161 173.450 174.600 0.018 0.000 1.104 237 S CA -0.823 57.382 58.200 0.008 0.000 0.973 237 S CB 2.453 65.656 63.200 0.004 0.000 1.121 237 S HN -0.688 7.616 8.310 -0.009 0.000 0.523 238 A N 2.577 125.424 122.820 0.044 0.000 2.491 238 A HA 0.166 nan 4.320 nan 0.000 0.261 238 A C -2.014 175.634 177.584 0.107 0.000 1.101 238 A CA -1.310 50.765 52.037 0.062 0.000 0.772 238 A CB -0.237 18.806 19.000 0.072 0.000 1.043 238 A HN 0.089 8.268 8.150 0.050 0.000 0.501 239 P HA -0.076 nan 4.420 nan 0.000 0.267 239 P C -1.776 175.695 177.300 0.286 0.000 1.201 239 P CA 0.091 63.253 63.100 0.103 0.000 0.775 239 P CB 0.397 32.133 31.700 0.060 0.000 0.854 240 Y N 2.096 122.425 120.300 0.048 0.000 2.397 240 Y HA -0.096 nan 4.550 nan 0.000 0.335 240 Y C 0.724 176.763 175.900 0.232 0.000 1.213 240 Y CA 0.042 58.227 58.100 0.142 0.000 1.391 240 Y CB 0.624 39.198 38.460 0.190 0.000 1.293 240 Y HN -0.278 8.085 8.280 0.139 0.000 0.557 241 G N -0.477 108.512 108.800 0.316 0.000 2.572 241 G HA2 0.074 nan 3.960 nan 0.000 0.261 241 G HA3 0.074 nan 3.960 nan 0.000 0.261 241 G C -2.456 172.544 174.900 0.167 0.000 1.197 241 G CA -0.808 44.425 45.100 0.222 0.000 0.870 241 G HN -0.017 8.401 8.290 0.213 0.000 0.548 242 A N 0.538 123.327 122.820 -0.052 0.000 2.356 242 A HA 0.929 nan 4.320 nan 0.000 0.323 242 A C -1.416 176.060 177.584 -0.179 0.000 1.119 242 A CA -0.820 50.934 52.037 -0.472 0.000 0.790 242 A CB 2.344 20.872 19.000 -0.787 0.000 1.273 242 A HN 0.058 8.219 8.150 0.018 0.000 0.452 243 R N -0.276 120.141 120.500 -0.138 0.000 2.643 243 R HA 0.266 nan 4.340 nan 0.000 0.269 243 R C -2.585 173.794 176.300 0.132 0.000 1.037 243 R CA -0.903 55.206 56.100 0.015 0.000 0.894 243 R CB 4.438 34.767 30.300 0.048 0.000 1.238 243 R HN 0.165 8.303 8.270 -0.221 0.000 0.459 244 Y N 1.000 121.297 120.300 -0.005 0.000 2.274 244 Y HA 0.061 nan 4.550 nan 0.000 0.323 244 Y C -1.244 174.691 175.900 0.058 0.000 1.171 244 Y CA -0.114 58.018 58.100 0.054 0.000 1.163 244 Y CB 1.166 39.636 38.460 0.016 0.000 1.183 244 Y HN -0.257 8.116 8.280 0.154 0.000 0.424 245 V N 6.199 126.101 119.914 -0.019 0.000 2.788 245 V HA 0.059 nan 4.120 nan 0.000 0.251 245 V C 0.324 176.373 176.094 -0.076 0.000 1.068 245 V CA 1.433 63.717 62.300 -0.028 0.000 1.090 245 V CB 0.209 32.005 31.823 -0.044 0.000 0.710 245 V HN 0.796 9.411 8.190 -0.053 -0.457 0.467 246 G N -0.658 107.965 108.800 -0.296 0.000 2.149 246 G HA2 -0.364 nan 3.960 nan 0.000 0.235 246 G HA3 -0.364 nan 3.960 nan 0.000 0.235 246 G C -1.134 173.715 174.900 -0.086 0.000 1.018 246 G CA 0.076 45.044 45.100 -0.220 0.000 0.728 246 G HN -0.285 7.941 8.290 -0.517 -0.246 0.508 247 S N -1.049 114.575 115.700 -0.127 0.000 2.736 247 S HA 0.373 nan 4.470 nan 0.000 0.285 247 S C -0.247 174.259 174.600 -0.156 0.000 1.163 247 S CA -2.329 55.826 58.200 -0.076 0.000 1.025 247 S CB 0.714 63.885 63.200 -0.048 0.000 1.030 247 S HN -0.858 7.464 8.310 -0.195 -0.129 0.486 248 M N 7.855 127.368 119.600 -0.145 0.000 2.089 248 M HA -0.428 nan 4.480 nan 0.000 0.257 248 M C 0.780 176.833 176.300 -0.413 0.000 1.071 248 M CA 4.413 59.539 55.300 -0.289 0.000 1.096 248 M CB 0.109 32.591 32.600 -0.197 0.000 1.330 248 M HN 0.636 8.977 8.290 -0.070 -0.093 0.403 249 V N -2.796 116.940 119.914 -0.297 0.000 2.287 249 V HA -0.450 nan 4.120 nan 0.000 0.248 249 V C 1.645 177.551 176.094 -0.313 0.000 1.053 249 V CA 3.937 66.017 62.300 -0.367 0.000 1.027 249 V CB -1.577 30.105 31.823 -0.235 0.000 0.646 249 V HN -0.048 7.998 8.190 -0.200 0.024 0.447 250 A N -1.174 121.531 122.820 -0.192 0.000 1.930 250 A HA -0.323 nan 4.320 nan 0.000 0.217 250 A C 1.898 179.405 177.584 -0.127 0.000 1.175 250 A CA 3.212 55.186 52.037 -0.106 0.000 0.627 250 A CB -0.918 18.044 19.000 -0.063 0.000 0.815 250 A HN -0.324 7.724 8.150 -0.169 0.000 0.443 251 D N -0.777 119.477 120.400 -0.243 0.000 2.117 251 D HA -0.233 nan 4.640 nan 0.000 0.197 251 D C 2.479 178.593 176.300 -0.310 0.000 0.987 251 D CA 3.631 57.469 54.000 -0.269 0.000 0.829 251 D CB -0.154 40.365 40.800 -0.468 0.000 0.961 251 D HN -0.578 7.617 8.370 -0.291 0.000 0.460 252 V N -0.093 119.545 119.914 -0.460 0.000 2.379 252 V HA -0.305 nan 4.120 nan 0.000 0.245 252 V C 1.791 177.777 176.094 -0.181 0.000 1.044 252 V CA 4.334 66.418 62.300 -0.360 0.000 1.036 252 V CB -0.504 31.049 31.823 -0.450 0.000 0.664 252 V HN 0.277 8.147 8.190 -0.534 0.000 0.453 253 H N 0.480 119.387 119.070 -0.273 0.000 2.319 253 H HA -0.358 nan 4.556 nan 0.000 0.299 253 H C 1.708 177.028 175.328 -0.014 0.000 1.092 253 H CA 3.812 59.809 56.048 -0.085 0.000 1.302 253 H CB 0.039 29.779 29.762 -0.037 0.000 1.373 253 H HN 0.062 8.224 8.280 -0.196 0.000 0.497 254 R N -1.758 118.695 120.500 -0.079 0.000 2.080 254 R HA -0.423 nan 4.340 nan 0.000 0.236 254 R C 2.193 178.473 176.300 -0.033 0.000 1.137 254 R CA 4.052 60.115 56.100 -0.062 0.000 0.943 254 R CB -0.057 30.248 30.300 0.008 0.000 0.846 254 R HN -0.081 8.184 8.270 -0.008 0.000 0.431 255 T N 1.841 116.384 114.554 -0.018 0.000 2.737 255 T HA -0.315 nan 4.350 nan 0.000 0.269 255 T C 2.572 177.259 174.700 -0.022 0.000 1.040 255 T CA 4.194 66.300 62.100 0.010 0.000 1.142 255 T CB -0.692 68.196 68.868 0.034 0.000 0.861 255 T HN -0.252 7.968 8.240 -0.033 0.000 0.456 256 L N 0.677 121.866 121.223 -0.056 0.000 1.961 256 L HA -0.241 nan 4.340 nan 0.000 0.210 256 L C 1.755 178.579 176.870 -0.077 0.000 1.072 256 L CA 3.186 57.995 54.840 -0.052 0.000 0.749 256 L CB -0.064 41.976 42.059 -0.031 0.000 0.889 256 L HN -0.215 7.860 8.230 -0.078 0.108 0.432 257 V N -4.911 114.918 119.914 -0.141 0.000 2.346 257 V HA -0.217 nan 4.120 nan 0.000 0.244 257 V C 1.598 177.710 176.094 0.031 0.000 1.037 257 V CA 2.936 65.186 62.300 -0.083 0.000 1.029 257 V CB -0.717 31.015 31.823 -0.151 0.000 0.663 257 V HN -0.384 7.664 8.190 -0.237 0.000 0.454 258 Y N 0.764 121.007 120.300 -0.096 0.000 2.466 258 Y HA -0.008 nan 4.550 nan 0.000 0.272 258 Y C -0.309 175.559 175.900 -0.054 0.000 1.169 258 Y CA -0.787 57.273 58.100 -0.066 0.000 1.285 258 Y CB 0.719 39.143 38.460 -0.060 0.000 1.078 258 Y HN -0.243 8.101 8.280 0.106 0.000 0.523 259 G N -2.781 105.944 108.800 -0.125 0.000 2.828 259 G HA2 -0.392 nan 3.960 nan 0.000 0.463 259 G HA3 -0.392 nan 3.960 nan 0.000 0.463 259 G C -1.158 173.669 174.900 -0.121 0.000 1.394 259 G CA -0.405 44.608 45.100 -0.144 0.000 0.862 259 G HN -0.795 7.413 8.290 -0.051 0.051 0.540 260 G N -1.512 107.246 108.800 -0.070 0.000 2.306 260 G HA2 -0.200 nan 3.960 nan 0.000 0.262 260 G HA3 -0.200 nan 3.960 nan 0.000 0.262 260 G C -2.797 172.171 174.900 0.112 0.000 1.263 260 G CA -0.411 44.695 45.100 0.009 0.000 1.088 260 G HN -0.038 8.216 8.290 -0.059 0.000 0.489 261 I N -0.527 120.156 120.570 0.189 0.000 2.775 261 I HA 0.780 nan 4.170 nan 0.000 0.295 261 I C -2.888 173.390 176.117 0.269 0.000 1.287 261 I CA -1.942 59.484 61.300 0.209 0.000 1.029 261 I CB 3.526 41.657 38.000 0.218 0.000 1.282 261 I HN 0.119 8.454 8.210 0.208 0.000 0.426 262 F N 8.306 128.310 119.950 0.091 0.000 2.561 262 F HA 0.791 nan 4.527 nan 0.000 0.321 262 F C -2.573 173.285 175.800 0.097 0.000 1.065 262 F CA -2.173 55.892 58.000 0.107 0.000 0.934 262 F CB 4.569 43.617 39.000 0.081 0.000 1.215 262 F HN 0.236 8.712 8.300 0.293 0.000 0.471 263 M N 2.936 122.173 119.600 -0.605 0.000 2.365 263 M HA 0.410 nan 4.480 nan 0.000 0.287 263 M C -2.599 173.365 176.300 -0.560 0.000 1.154 263 M CA -0.279 54.782 55.300 -0.398 0.000 0.941 263 M CB 4.603 37.041 32.600 -0.271 0.000 1.704 263 M HN 0.230 7.814 8.290 -1.175 0.000 0.479 264 Y N 2.751 122.881 120.300 -0.283 0.000 2.347 264 Y HA 0.403 nan 4.550 nan 0.000 0.339 264 Y C -3.560 172.332 175.900 -0.013 0.000 1.152 264 Y CA -2.289 55.747 58.100 -0.107 0.000 1.321 264 Y CB 2.676 41.155 38.460 0.032 0.000 1.137 264 Y HN 0.863 9.146 8.280 0.004 0.000 0.486 265 P HA 0.247 nan 4.420 nan 0.000 0.287 265 P C -2.308 175.119 177.300 0.212 0.000 1.290 265 P CA -2.290 60.904 63.100 0.158 0.000 0.889 265 P CB 2.318 34.060 31.700 0.070 0.000 1.190 266 A N -0.718 122.191 122.820 0.147 0.000 2.532 266 A HA -0.255 nan 4.320 nan 0.000 0.269 266 A C -0.733 176.923 177.584 0.120 0.000 1.079 266 A CA 1.042 53.149 52.037 0.116 0.000 0.800 266 A CB -0.765 18.284 19.000 0.081 0.000 1.000 266 A HN 0.251 8.470 8.150 0.115 0.000 0.522 267 N N 2.698 121.452 118.700 0.090 0.000 2.938 267 N HA 0.194 nan 4.740 nan 0.000 0.335 267 N C -0.099 175.391 175.510 -0.033 0.000 1.358 267 N CA -1.001 52.068 53.050 0.031 0.000 0.812 267 N CB 1.792 40.251 38.487 -0.047 0.000 1.233 267 N HN -0.025 8.411 8.380 0.092 0.000 0.593 268 K N -2.030 118.318 120.400 -0.086 0.000 2.242 268 K HA -0.026 nan 4.320 nan 0.000 0.200 268 K C 1.051 177.608 176.600 -0.071 0.000 1.050 268 K CA 1.580 57.829 56.287 -0.064 0.000 0.981 268 K CB 0.102 32.567 32.500 -0.059 0.000 0.795 268 K HN -0.082 8.089 8.250 -0.132 0.000 0.477 269 K N -0.344 119.983 120.400 -0.123 0.000 2.057 269 K HA -0.162 nan 4.320 nan 0.000 0.207 269 K C 0.186 176.748 176.600 -0.062 0.000 1.049 269 K CA 2.164 58.392 56.287 -0.097 0.000 0.931 269 K CB 0.630 33.040 32.500 -0.151 0.000 0.714 269 K HN -0.198 8.158 8.250 -0.194 -0.223 0.440 270 S N -0.424 115.233 115.700 -0.073 0.000 2.080 270 S HA 0.480 nan 4.470 nan 0.000 0.162 270 S C -1.660 172.945 174.600 0.009 0.000 1.618 270 S CA -3.017 55.174 58.200 -0.014 0.000 1.200 270 S CB 0.106 63.322 63.200 0.027 0.000 1.135 270 S HN -0.574 7.903 8.310 -0.130 -0.245 0.455 271 P HA -0.074 nan 4.420 nan 0.000 0.225 271 P C -0.275 177.041 177.300 0.026 0.000 1.148 271 P CA 1.475 64.584 63.100 0.016 0.000 0.779 271 P CB -0.065 31.640 31.700 0.008 0.000 0.780 272 K N -2.866 117.546 120.400 0.020 0.000 2.699 272 K HA 0.078 nan 4.320 nan 0.000 0.210 272 K C -0.114 176.495 176.600 0.015 0.000 1.076 272 K CA -0.819 55.477 56.287 0.016 0.000 1.109 272 K CB -0.252 32.251 32.500 0.004 0.000 0.862 272 K HN -0.509 7.711 8.250 0.014 0.039 0.470 273 G N -0.413 108.416 108.800 0.047 0.000 2.855 273 G HA2 -0.442 nan 3.960 nan 0.000 0.352 273 G HA3 -0.442 nan 3.960 nan 0.000 0.352 273 G C -1.374 173.501 174.900 -0.042 0.000 1.415 273 G CA 0.340 45.471 45.100 0.052 0.000 0.871 273 G HN -0.651 7.606 8.290 0.066 0.072 0.543 274 K N 0.352 120.617 120.400 -0.224 0.000 2.387 274 K HA 0.150 nan 4.320 nan 0.000 0.197 274 K C -0.153 176.323 176.600 -0.206 0.000 1.127 274 K CA 0.104 56.243 56.287 -0.247 0.000 0.950 274 K CB 1.374 33.606 32.500 -0.446 0.000 1.017 274 K HN 0.217 8.242 8.250 -0.374 0.000 0.519 275 L N 1.157 122.225 121.223 -0.258 0.000 2.369 275 L HA 0.123 nan 4.340 nan 0.000 0.279 275 L C -0.490 176.305 176.870 -0.126 0.000 1.108 275 L CA -0.429 54.313 54.840 -0.164 0.000 0.852 275 L CB -0.646 41.328 42.059 -0.142 0.000 1.169 275 L HN -0.607 7.434 8.230 -0.315 0.000 0.452 276 R N 3.475 123.898 120.500 -0.128 0.000 2.698 276 R HA -0.104 nan 4.340 nan 0.000 0.266 276 R C 0.354 176.474 176.300 -0.301 0.000 1.026 276 R CA 0.811 56.787 56.100 -0.206 0.000 1.102 276 R CB -0.102 30.059 30.300 -0.232 0.000 0.978 276 R HN 0.355 8.813 8.270 -0.088 -0.240 0.436 277 L N 3.825 124.885 121.223 -0.271 0.000 2.022 277 L HA -0.074 nan 4.340 nan 0.000 0.204 277 L C 1.102 177.823 176.870 -0.249 0.000 1.076 277 L CA 3.666 58.389 54.840 -0.197 0.000 0.749 277 L CB 0.338 42.337 42.059 -0.100 0.000 0.903 277 L HN 0.765 8.765 8.230 -0.233 0.090 0.439 278 L N -3.695 117.349 121.223 -0.297 0.000 2.127 278 L HA -0.351 nan 4.340 nan 0.000 0.211 278 L C 0.858 177.652 176.870 -0.128 0.000 1.089 278 L CA 2.793 57.556 54.840 -0.129 0.000 0.757 278 L CB -0.032 42.043 42.059 0.028 0.000 0.899 278 L HN -0.108 7.932 8.230 -0.316 0.000 0.434 279 Y N -11.318 109.003 120.300 0.035 0.000 2.500 279 Y HA 0.146 nan 4.550 nan 0.000 0.246 279 Y C -0.504 175.399 175.900 0.004 0.000 1.146 279 Y CA -1.789 56.325 58.100 0.023 0.000 1.230 279 Y CB -0.077 38.404 38.460 0.034 0.000 1.214 279 Y HN -0.582 6.866 8.280 -1.362 0.015 0.526 280 E N -0.153 119.976 120.200 -0.118 0.000 2.419 280 E HA 0.085 nan 4.350 nan 0.000 0.197 280 E C 1.218 177.782 176.600 -0.059 0.000 0.920 280 E CA 1.514 57.893 56.400 -0.035 0.000 1.085 280 E CB 1.797 31.476 29.700 -0.034 0.000 1.084 280 E HN -0.631 7.540 8.360 -0.315 0.000 0.490 281 C N 0.449 119.701 119.300 -0.080 0.000 2.453 281 C HA -0.241 nan 4.460 nan 0.000 0.277 281 C C 1.874 176.851 174.990 -0.022 0.000 1.262 281 C CA 5.019 64.014 59.018 -0.038 0.000 1.718 281 C CB -0.974 26.744 27.740 -0.037 0.000 2.031 281 C HN 0.077 8.231 8.230 -0.127 0.000 0.480 282 N N -0.614 118.066 118.700 -0.034 0.000 2.188 282 N HA -0.032 nan 4.740 nan 0.000 0.184 282 N C -1.257 174.244 175.510 -0.015 0.000 1.018 282 N CA 4.440 57.487 53.050 -0.006 0.000 0.858 282 N CB -1.455 37.031 38.487 -0.001 0.000 0.989 282 N HN -0.038 8.304 8.380 -0.063 0.000 0.426 283 P HA -0.234 nan 4.420 nan 0.000 0.213 283 P C 1.425 178.731 177.300 0.011 0.000 1.170 283 P CA 2.860 65.905 63.100 -0.093 0.000 0.898 283 P CB -0.191 31.414 31.700 -0.158 0.000 0.787 284 M N -3.043 116.562 119.600 0.009 0.000 2.073 284 M HA -0.412 nan 4.480 nan 0.000 0.258 284 M C 2.205 178.543 176.300 0.064 0.000 1.070 284 M CA 1.820 57.139 55.300 0.031 0.000 1.103 284 M CB -1.855 30.724 32.600 -0.036 0.000 1.321 284 M HN -0.810 7.466 8.290 -0.023 0.000 0.405 285 A N -0.746 122.110 122.820 0.060 0.000 1.873 285 A HA -0.366 nan 4.320 nan 0.000 0.218 285 A C 1.809 179.452 177.584 0.098 0.000 1.193 285 A CA 3.167 55.246 52.037 0.070 0.000 0.629 285 A CB -1.173 17.864 19.000 0.063 0.000 0.826 285 A HN -0.181 7.993 8.150 0.040 0.000 0.447 286 Y N -1.193 119.098 120.300 -0.016 0.000 2.165 286 Y HA -0.535 nan 4.550 nan 0.000 0.286 286 Y C 2.168 178.061 175.900 -0.012 0.000 1.155 286 Y CA 4.363 62.452 58.100 -0.018 0.000 1.164 286 Y CB 0.206 38.640 38.460 -0.044 0.000 0.978 286 Y HN -0.007 8.391 8.280 0.196 0.000 0.513 287 V N -0.148 119.895 119.914 0.215 0.000 2.307 287 V HA -0.535 nan 4.120 nan 0.000 0.245 287 V C 2.247 178.371 176.094 0.050 0.000 1.045 287 V CA 4.340 66.720 62.300 0.133 0.000 1.024 287 V CB -0.912 31.007 31.823 0.160 0.000 0.651 287 V HN 0.135 8.361 8.190 0.217 0.095 0.449 288 M N -1.333 118.295 119.600 0.048 0.000 2.065 288 M HA -0.456 nan 4.480 nan 0.000 0.259 288 M C 2.440 178.732 176.300 -0.013 0.000 1.069 288 M CA 2.468 57.782 55.300 0.022 0.000 1.110 288 M CB -1.379 31.238 32.600 0.029 0.000 1.328 288 M HN 0.318 8.573 8.290 0.069 0.076 0.405 289 E N -1.198 118.980 120.200 -0.037 0.000 2.110 289 E HA -0.330 nan 4.350 nan 0.000 0.193 289 E C 3.112 179.648 176.600 -0.106 0.000 0.988 289 E CA 2.974 59.333 56.400 -0.068 0.000 0.804 289 E CB -0.383 29.267 29.700 -0.083 0.000 0.745 289 E HN 0.204 8.550 8.360 -0.023 0.000 0.458 290 K N -1.830 118.473 120.400 -0.162 0.000 2.283 290 K HA -0.171 nan 4.320 nan 0.000 0.202 290 K C 0.922 177.473 176.600 -0.081 0.000 1.048 290 K CA 1.797 57.987 56.287 -0.163 0.000 0.948 290 K CB -0.421 31.951 32.500 -0.212 0.000 0.742 290 K HN -0.227 7.911 8.250 -0.186 0.000 0.458 291 A N -5.101 117.687 122.820 -0.054 0.000 2.238 291 A HA 0.220 nan 4.320 nan 0.000 0.210 291 A C -0.137 177.429 177.584 -0.029 0.000 1.179 291 A CA 0.104 52.122 52.037 -0.031 0.000 0.827 291 A CB 0.591 19.583 19.000 -0.013 0.000 0.856 291 A HN -0.525 7.433 8.150 -0.054 0.159 0.488 292 G N -3.734 105.046 108.800 -0.033 0.000 2.176 292 G HA2 -0.331 nan 3.960 nan 0.000 0.232 292 G HA3 -0.331 nan 3.960 nan 0.000 0.232 292 G C -0.226 174.665 174.900 -0.015 0.000 0.986 292 G CA -0.293 44.792 45.100 -0.025 0.000 0.643 292 G HN 0.061 8.118 8.290 -0.045 0.206 0.522 293 G N -0.839 107.955 108.800 -0.011 0.000 2.543 293 G HA2 0.474 nan 3.960 nan 0.000 0.290 293 G HA3 0.474 nan 3.960 nan 0.000 0.290 293 G C -1.598 173.302 174.900 -0.000 0.000 1.310 293 G CA -1.435 43.666 45.100 0.001 0.000 1.025 293 G HN -0.120 8.028 8.290 -0.014 0.133 0.502 294 L N -2.147 119.081 121.223 0.009 0.000 2.283 294 L HA 0.524 nan 4.340 nan 0.000 0.259 294 L C -2.211 174.668 176.870 0.014 0.000 1.027 294 L CA -1.372 53.471 54.840 0.005 0.000 0.828 294 L CB 4.214 46.274 42.059 0.003 0.000 1.380 294 L HN -0.082 8.158 8.230 0.016 0.000 0.425 295 A N -2.705 120.121 122.820 0.010 0.000 2.480 295 A HA 0.598 nan 4.320 nan 0.000 0.289 295 A C -2.229 175.355 177.584 -0.001 0.000 1.044 295 A CA 0.011 52.058 52.037 0.017 0.000 0.761 295 A CB 2.635 21.655 19.000 0.034 0.000 1.289 295 A HN 0.256 8.408 8.150 0.004 0.000 0.401 296 T N 3.649 118.190 114.554 -0.022 0.000 2.716 296 T HA 0.680 nan 4.350 nan 0.000 0.286 296 T C -0.610 174.045 174.700 -0.075 0.000 1.052 296 T CA -1.888 60.180 62.100 -0.054 0.000 1.024 296 T CB 3.078 71.900 68.868 -0.078 0.000 1.349 296 T HN 0.139 8.369 8.240 -0.018 0.000 0.525 297 T N -1.358 113.125 114.554 -0.118 0.000 3.040 297 T HA 0.448 nan 4.350 nan 0.000 0.250 297 T C 1.200 175.702 174.700 -0.329 0.000 1.058 297 T CA -1.312 60.699 62.100 -0.148 0.000 0.988 297 T CB 0.993 69.800 68.868 -0.102 0.000 0.993 297 T HN 0.540 8.712 8.240 -0.113 0.000 0.519 298 G N 1.139 109.693 108.800 -0.410 0.000 2.176 298 G HA2 -0.298 nan 3.960 nan 0.000 0.253 298 G HA3 -0.298 nan 3.960 nan 0.000 0.253 298 G C -0.275 174.302 174.900 -0.539 0.000 0.979 298 G CA 1.209 45.837 45.100 -0.786 0.000 0.641 298 G HN -0.281 7.777 8.290 -0.265 0.073 0.530 299 K N -1.808 118.419 120.400 -0.289 0.000 2.544 299 K HA 0.126 nan 4.320 nan 0.000 0.213 299 K C -1.031 175.516 176.600 -0.088 0.000 1.392 299 K CA 0.273 56.471 56.287 -0.148 0.000 0.980 299 K CB 2.171 34.607 32.500 -0.107 0.000 1.177 299 K HN -0.446 7.562 8.250 -0.258 0.088 0.570 300 E N -2.988 117.159 120.200 -0.090 0.000 2.429 300 E HA 0.138 nan 4.350 nan 0.000 0.277 300 E C -2.874 173.698 176.600 -0.046 0.000 1.130 300 E CA -1.323 55.045 56.400 -0.052 0.000 0.875 300 E CB 2.682 32.363 29.700 -0.032 0.000 1.443 300 E HN -0.314 7.976 8.360 -0.116 0.000 0.444 301 A N -1.657 121.149 122.820 -0.024 0.000 2.363 301 A HA 0.236 nan 4.320 nan 0.000 0.270 301 A C 1.424 179.005 177.584 -0.004 0.000 1.121 301 A CA -0.455 51.574 52.037 -0.013 0.000 0.800 301 A CB 0.678 19.678 19.000 -0.000 0.000 1.052 301 A HN 0.303 8.443 8.150 -0.017 0.000 0.493 302 V N 3.540 123.454 119.914 0.001 0.000 2.343 302 V HA -0.378 nan 4.120 nan 0.000 0.247 302 V C 1.873 177.985 176.094 0.029 0.000 1.051 302 V CA 3.971 66.277 62.300 0.010 0.000 1.036 302 V CB -0.571 31.262 31.823 0.017 0.000 0.654 302 V HN 0.026 8.215 8.190 -0.002 0.000 0.451 303 L N -3.450 117.800 121.223 0.044 0.000 2.275 303 L HA -0.286 nan 4.340 nan 0.000 0.215 303 L C 1.306 178.217 176.870 0.068 0.000 1.119 303 L CA 2.412 57.296 54.840 0.074 0.000 0.790 303 L CB -0.689 41.426 42.059 0.093 0.000 0.919 303 L HN -0.048 8.204 8.230 0.037 0.000 0.443 304 D N -1.536 118.889 120.400 0.042 0.000 2.355 304 D HA -0.039 nan 4.640 nan 0.000 0.218 304 D C 0.026 176.342 176.300 0.028 0.000 1.004 304 D CA 1.150 55.171 54.000 0.036 0.000 0.880 304 D CB 0.309 41.121 40.800 0.021 0.000 0.911 304 D HN -0.700 7.537 8.370 0.030 0.151 0.528 305 I N -0.655 119.930 120.570 0.025 0.000 2.754 305 I HA -0.189 nan 4.170 nan 0.000 0.285 305 I C -1.461 174.667 176.117 0.017 0.000 1.166 305 I CA 1.199 62.508 61.300 0.015 0.000 1.417 305 I CB 1.073 39.078 38.000 0.008 0.000 1.382 305 I HN -0.923 7.246 8.210 0.029 0.059 0.588 306 V N 1.081 120.999 119.914 0.006 0.000 2.333 306 V HA 0.375 nan 4.120 nan 0.000 0.274 306 V C -1.062 175.028 176.094 -0.006 0.000 1.028 306 V CA -4.739 57.560 62.300 -0.001 0.000 0.851 306 V CB -0.788 31.032 31.823 -0.005 0.000 1.000 306 V HN 0.116 8.308 8.190 0.003 0.000 0.456 307 P HA 0.503 nan 4.420 nan 0.000 0.277 307 P C -1.143 176.146 177.300 -0.018 0.000 1.240 307 P CA -0.351 62.742 63.100 -0.011 0.000 0.798 307 P CB 1.232 32.928 31.700 -0.006 0.000 0.979 308 T N -1.923 112.622 114.554 -0.014 0.000 3.028 308 T HA 0.100 nan 4.350 nan 0.000 0.250 308 T C -0.399 174.293 174.700 -0.013 0.000 0.979 308 T CA 0.463 62.554 62.100 -0.014 0.000 1.004 308 T CB 1.071 69.934 68.868 -0.008 0.000 1.120 308 T HN 0.684 9.348 8.240 -0.010 -0.430 0.482 309 D N 2.150 122.545 120.400 -0.008 0.000 2.248 309 D HA 0.323 nan 4.640 nan 0.000 0.246 309 D C 1.193 177.486 176.300 -0.012 0.000 1.027 309 D CA -1.762 52.235 54.000 -0.004 0.000 0.853 309 D CB 2.592 43.404 40.800 0.020 0.000 1.243 309 D HN -0.078 8.703 8.370 -0.006 -0.414 0.462 310 I N 0.656 121.200 120.570 -0.044 0.000 2.493 310 I HA -0.152 nan 4.170 nan 0.000 0.254 310 I C -0.365 175.755 176.117 0.006 0.000 1.160 310 I CA 2.187 63.453 61.300 -0.057 0.000 1.445 310 I CB 0.175 38.081 38.000 -0.156 0.000 1.086 310 I HN 0.388 8.560 8.210 -0.063 0.000 0.433 311 H N -1.557 117.542 119.070 0.047 0.000 2.486 311 H HA 0.258 nan 4.556 nan 0.000 0.284 311 H C -0.738 174.582 175.328 -0.013 0.000 1.103 311 H CA -1.247 54.834 56.048 0.055 0.000 1.089 311 H CB -1.138 28.679 29.762 0.092 0.000 1.603 311 H HN 0.010 8.591 8.280 0.062 -0.264 0.557 312 Q N 0.133 119.964 119.800 0.050 0.000 2.417 312 Q HA 0.102 nan 4.340 nan 0.000 0.241 312 Q C -1.110 174.870 176.000 -0.032 0.000 1.008 312 Q CA 0.171 55.980 55.803 0.010 0.000 0.901 312 Q CB 1.102 29.840 28.738 -0.001 0.000 1.259 312 Q HN -0.518 7.709 8.270 0.027 0.060 0.489 313 R N -0.247 120.234 120.500 -0.031 0.000 2.875 313 R HA 0.840 nan 4.340 nan 0.000 0.251 313 R C -1.093 175.183 176.300 -0.041 0.000 1.123 313 R CA -1.519 54.550 56.100 -0.052 0.000 1.064 313 R CB 3.103 33.375 30.300 -0.047 0.000 1.205 313 R HN 0.213 8.473 8.270 -0.016 0.000 0.503 314 A N -1.029 121.765 122.820 -0.044 0.000 2.520 314 A HA 0.494 nan 4.320 nan 0.000 0.298 314 A C -3.254 174.330 177.584 -0.001 0.000 1.051 314 A CA -2.697 49.326 52.037 -0.022 0.000 0.690 314 A CB 1.714 20.701 19.000 -0.022 0.000 1.281 314 A HN 0.647 8.760 8.150 -0.061 0.000 0.402 315 P HA 0.353 nan 4.420 nan 0.000 0.279 315 P C -1.876 175.448 177.300 0.039 0.000 1.239 315 P CA -0.381 62.750 63.100 0.053 0.000 0.789 315 P CB 0.563 32.281 31.700 0.030 0.000 0.933 316 I N 2.912 123.533 120.570 0.084 0.000 2.894 316 I HA 0.569 nan 4.170 nan 0.000 0.302 316 I C -2.248 173.918 176.117 0.080 0.000 1.188 316 I CA -1.508 59.840 61.300 0.079 0.000 1.014 316 I CB 4.283 42.356 38.000 0.121 0.000 1.242 316 I HN 0.623 8.801 8.210 0.138 0.115 0.430 317 I N 5.169 125.772 120.570 0.056 0.000 2.599 317 I HA 0.510 nan 4.170 nan 0.000 0.285 317 I C -2.286 173.869 176.117 0.063 0.000 1.168 317 I CA -0.081 61.240 61.300 0.035 0.000 1.060 317 I CB 2.497 40.471 38.000 -0.043 0.000 1.249 317 I HN -0.159 8.078 8.210 0.045 0.000 0.442 318 L N 2.567 123.865 121.223 0.126 0.000 2.393 318 L HA 0.994 nan 4.340 nan 0.000 0.260 318 L C -1.567 175.366 176.870 0.104 0.000 1.002 318 L CA -1.845 53.054 54.840 0.098 0.000 0.818 318 L CB 2.898 45.020 42.059 0.104 0.000 1.369 318 L HN 0.586 8.932 8.230 0.193 0.000 0.412 319 G N -2.136 106.705 108.800 0.069 0.000 2.356 319 G HA2 -0.047 nan 3.960 nan 0.000 0.288 319 G HA3 -0.047 nan 3.960 nan 0.000 0.288 319 G C -1.714 173.214 174.900 0.046 0.000 1.302 319 G CA 0.393 45.535 45.100 0.069 0.000 0.887 319 G HN 0.131 8.451 8.290 0.049 0.000 0.521 320 S N 1.924 117.647 115.700 0.039 0.000 2.702 320 S HA -0.114 nan 4.470 nan 0.000 0.314 320 S C -0.243 174.380 174.600 0.038 0.000 1.244 320 S CA 0.474 58.688 58.200 0.024 0.000 1.058 320 S CB -0.622 62.586 63.200 0.012 0.000 0.783 320 S HN -0.177 8.158 8.310 0.041 0.000 0.503 321 P HA -0.205 nan 4.420 nan 0.000 0.214 321 P C 1.613 178.939 177.300 0.043 0.000 1.163 321 P CA 2.574 65.690 63.100 0.027 0.000 0.889 321 P CB 0.298 32.008 31.700 0.016 0.000 0.790 322 E N -1.768 118.463 120.200 0.053 0.000 2.058 322 E HA -0.441 nan 4.350 nan 0.000 0.194 322 E C 2.225 178.893 176.600 0.113 0.000 0.997 322 E CA 3.916 60.360 56.400 0.074 0.000 0.801 322 E CB -0.704 29.041 29.700 0.074 0.000 0.746 322 E HN -0.428 7.958 8.360 0.044 0.000 0.450 323 D N -1.858 118.633 120.400 0.152 0.000 2.133 323 D HA -0.294 nan 4.640 nan 0.000 0.195 323 D C 2.310 178.671 176.300 0.102 0.000 0.997 323 D CA 3.521 57.659 54.000 0.232 0.000 0.840 323 D CB -0.622 40.354 40.800 0.294 0.000 0.947 323 D HN -0.166 8.285 8.370 0.134 0.000 0.452 324 V N -0.752 119.188 119.914 0.042 0.000 2.453 324 V HA -0.286 nan 4.120 nan 0.000 0.247 324 V C 2.392 178.483 176.094 -0.005 0.000 1.048 324 V CA 3.620 65.907 62.300 -0.022 0.000 1.049 324 V CB -0.834 30.987 31.823 -0.003 0.000 0.672 324 V HN -0.435 7.793 8.190 0.063 0.000 0.457 325 T N 1.882 116.455 114.554 0.031 0.000 2.833 325 T HA -0.379 nan 4.350 nan 0.000 0.269 325 T C 1.485 176.221 174.700 0.061 0.000 1.054 325 T CA 4.645 66.769 62.100 0.040 0.000 1.135 325 T CB -0.782 68.112 68.868 0.043 0.000 0.869 325 T HN 0.446 8.538 8.240 0.042 0.174 0.466 326 E N 2.706 122.965 120.200 0.098 0.000 2.001 326 E HA -0.311 nan 4.350 nan 0.000 0.193 326 E C 1.785 178.465 176.600 0.133 0.000 0.994 326 E CA 2.915 59.415 56.400 0.166 0.000 0.815 326 E CB 0.003 29.900 29.700 0.329 0.000 0.770 326 E HN -0.071 8.127 8.360 0.104 0.225 0.453 327 L N -0.594 120.595 121.223 -0.057 0.000 2.189 327 L HA -0.316 nan 4.340 nan 0.000 0.214 327 L C 1.935 178.845 176.870 0.066 0.000 1.097 327 L CA 2.790 57.515 54.840 -0.191 0.000 0.764 327 L CB -0.157 41.575 42.059 -0.544 0.000 0.900 327 L HN -0.048 8.093 8.230 -0.148 0.000 0.436 328 L N -2.603 118.661 121.223 0.068 0.000 2.156 328 L HA -0.449 nan 4.340 nan 0.000 0.208 328 L C 1.927 178.873 176.870 0.126 0.000 1.095 328 L CA 2.986 57.893 54.840 0.111 0.000 0.770 328 L CB -0.521 41.564 42.059 0.044 0.000 0.914 328 L HN 0.009 8.119 8.230 0.026 0.135 0.439 329 E N 0.265 120.523 120.200 0.096 0.000 2.012 329 E HA -0.428 nan 4.350 nan 0.000 0.197 329 E C 2.834 179.494 176.600 0.100 0.000 1.007 329 E CA 3.230 59.680 56.400 0.084 0.000 0.816 329 E CB -0.232 29.512 29.700 0.072 0.000 0.762 329 E HN -0.381 7.939 8.360 0.086 0.091 0.451 330 I N -0.716 119.914 120.570 0.099 0.000 2.236 330 I HA -0.495 nan 4.170 nan 0.000 0.249 330 I C 2.525 178.681 176.117 0.066 0.000 1.102 330 I CA 3.649 65.000 61.300 0.085 0.000 1.365 330 I CB -0.189 37.835 38.000 0.040 0.000 1.051 330 I HN -0.749 7.522 8.210 0.101 0.000 0.420 331 Y N -2.112 118.209 120.300 0.035 0.000 2.314 331 Y HA -0.331 nan 4.550 nan 0.000 0.293 331 Y C 0.759 176.690 175.900 0.051 0.000 1.129 331 Y CA 3.326 61.443 58.100 0.027 0.000 1.201 331 Y CB 0.172 38.627 38.460 -0.010 0.000 0.999 331 Y HN -0.661 7.643 8.280 0.239 0.120 0.541 332 Q N -3.220 116.693 119.800 0.188 0.000 2.286 332 Q HA 0.120 nan 4.340 nan 0.000 0.281 332 Q C -0.151 175.898 176.000 0.081 0.000 0.897 332 Q CA -0.439 55.436 55.803 0.119 0.000 1.023 332 Q CB -0.507 28.284 28.738 0.087 0.000 1.151 332 Q HN -0.120 8.156 8.270 0.180 0.102 0.445 333 K N -0.046 120.407 120.400 0.088 0.000 2.895 333 K HA 0.113 nan 4.320 nan 0.000 0.200 333 K C -1.600 174.999 176.600 -0.001 0.000 1.133 333 K CA 0.077 56.382 56.287 0.030 0.000 1.060 333 K CB 1.280 33.800 32.500 0.034 0.000 0.735 333 K HN -0.495 7.651 8.250 0.129 0.182 0.451 334 H N -2.506 116.560 119.070 -0.006 0.000 3.377 334 H HA 0.220 nan 4.556 nan 0.000 0.243 334 H C -2.087 173.240 175.328 -0.001 0.000 1.264 334 H CA 0.573 56.608 56.048 -0.023 0.000 1.021 334 H CB 1.761 31.480 29.762 -0.072 0.000 2.781 334 H HN -0.247 8.045 8.280 0.111 0.055 0.643 335 A N 0.000 122.866 122.820 0.077 0.000 2.254 335 A HA 0.000 nan 4.320 nan 0.000 0.244 335 A CA 0.000 52.074 52.037 0.061 0.000 0.836 335 A CB 0.000 19.050 19.000 0.083 0.000 0.831 335 A HN 0.000 8.178 8.150 0.046 0.000 0.486