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 1y8r_1_A DATA FIRST_RESID 9 DATA SEQUENCE GGISEEEAAQ YDRQIRLWGL EAQKRLRASR VLLVGLKGLG AEIAKNLILA DATA SEQUENCE GVKGLTMLDH EQVTPEDPGA QFLIRTGSVG RNRAEASLER AQNLNPMVDV DATA SEQUENCE KVDTEDIEKK PESFFTQFDA VCLTCCSRDV IVKVDQICHK NSIKFFTGDV DATA SEQUENCE FGYHGYTFAN LGEHEFVEEK TXXXXXXXXX XXXXXXXXXX XXXXETTMVK DATA SEQUENCE KKVVFCPVKE ALEVDWSSEK AKAALKRTTS DYFLLQVLLK FRTDKGRDPS DATA SEQUENCE SDTYEEDSEL LLQIRNDVLD SLGISPDLLP EDFVRYCFSE MAPVCAVVGG DATA SEQUENCE ILAQEIVKAL SQRDPPHNNF FFFDGMKGNG IVECLGP 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 9 G HA2 0.000 nan 3.960 nan 0.000 0.244 9 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 9 G C 0.000 174.915 174.900 0.025 0.000 0.946 9 G CA 0.000 45.115 45.100 0.026 0.000 0.502 10 G N -0.527 108.291 108.800 0.030 0.000 3.277 10 G HA2 0.491 4.451 3.960 0.000 0.000 0.243 10 G HA3 0.491 4.451 3.960 0.000 0.000 0.243 10 G C 0.577 175.497 174.900 0.034 0.000 1.107 10 G CA 0.546 45.662 45.100 0.027 0.000 0.771 10 G HN 1.078 nan 8.290 nan 0.000 0.544 11 I N -2.692 117.904 120.570 0.044 0.000 2.797 11 I HA 0.676 4.846 4.170 0.000 0.000 0.307 11 I C 0.335 176.477 176.117 0.043 0.000 1.033 11 I CA -1.121 60.212 61.300 0.056 0.000 1.071 11 I CB 1.932 39.986 38.000 0.091 0.000 1.255 11 I HN -0.107 nan 8.210 nan 0.000 0.445 12 S N 2.388 118.111 115.700 0.039 0.000 2.643 12 S HA -0.130 4.341 4.470 0.000 0.000 0.310 12 S C 1.221 175.824 174.600 0.006 0.000 1.253 12 S CA 0.370 58.580 58.200 0.017 0.000 1.047 12 S CB 0.216 63.421 63.200 0.009 0.000 0.767 12 S HN 0.927 nan 8.310 nan 0.000 0.498 13 E N 3.124 123.322 120.200 -0.003 0.000 2.110 13 E HA -0.212 4.138 4.350 0.000 0.000 0.193 13 E C 1.737 178.321 176.600 -0.028 0.000 0.988 13 E CA 1.758 58.153 56.400 -0.009 0.000 0.804 13 E CB -0.249 29.445 29.700 -0.009 0.000 0.745 13 E HN 0.943 nan 8.360 nan 0.000 0.458 14 E N 0.465 120.641 120.200 -0.040 0.000 2.031 14 E HA -0.210 4.140 4.350 0.000 0.000 0.193 14 E C 1.932 178.460 176.600 -0.120 0.000 0.994 14 E CA 1.287 57.645 56.400 -0.070 0.000 0.800 14 E CB -0.037 29.622 29.700 -0.068 0.000 0.752 14 E HN 0.309 nan 8.360 nan 0.000 0.447 15 E N -0.041 120.085 120.200 -0.124 0.000 2.219 15 E HA -0.227 4.123 4.350 0.000 0.000 0.198 15 E C 1.904 178.423 176.600 -0.135 0.000 0.998 15 E CA 0.818 57.088 56.400 -0.217 0.000 0.818 15 E CB -0.157 29.524 29.700 -0.031 0.000 0.741 15 E HN 0.357 nan 8.360 nan 0.000 0.477 16 A N 0.891 123.687 122.820 -0.039 0.000 2.019 16 A HA -0.046 4.274 4.320 0.000 0.000 0.219 16 A C 2.218 179.788 177.584 -0.024 0.000 1.164 16 A CA 1.569 53.609 52.037 0.004 0.000 0.644 16 A CB -0.229 18.776 19.000 0.008 0.000 0.805 16 A HN 0.299 nan 8.150 nan 0.000 0.449 17 A N -1.403 121.374 122.820 -0.072 0.000 1.973 17 A HA 0.048 4.369 4.320 0.000 0.000 0.210 17 A C 2.078 179.598 177.584 -0.108 0.000 1.200 17 A CA 1.099 53.093 52.037 -0.072 0.000 0.707 17 A CB -0.378 18.582 19.000 -0.067 0.000 0.862 17 A HN 0.535 nan 8.150 nan 0.000 0.461 18 Q N -1.142 118.529 119.800 -0.216 0.000 2.124 18 Q HA -0.142 4.198 4.340 0.000 0.000 0.202 18 Q C 0.899 176.771 176.000 -0.213 0.000 0.977 18 Q CA 1.675 57.299 55.803 -0.299 0.000 0.850 18 Q CB -0.162 28.254 28.738 -0.537 0.000 0.901 18 Q HN 0.835 nan 8.270 nan 0.000 0.429 19 Y N -0.113 120.186 120.300 -0.001 0.000 2.485 19 Y HA 0.026 4.576 4.550 0.000 0.000 0.260 19 Y C 1.695 177.568 175.900 -0.046 0.000 1.173 19 Y CA -0.480 57.617 58.100 -0.005 0.000 1.252 19 Y CB 0.328 38.815 38.460 0.044 0.000 1.123 19 Y HN 0.251 nan 8.280 nan 0.000 0.524 20 D N 1.472 121.905 120.400 0.055 0.000 2.160 20 D HA -0.237 4.404 4.640 0.000 0.000 0.189 20 D C 1.894 178.167 176.300 -0.045 0.000 1.003 20 D CA 1.598 55.599 54.000 0.002 0.000 0.846 20 D CB 0.305 41.093 40.800 -0.019 0.000 0.949 20 D HN 0.204 nan 8.370 nan 0.000 0.446 21 R N 0.313 120.778 120.500 -0.059 0.000 2.105 21 R HA -0.164 4.176 4.340 0.000 0.000 0.239 21 R C 2.432 178.596 176.300 -0.227 0.000 1.135 21 R CA 1.551 57.583 56.100 -0.114 0.000 0.967 21 R CB -0.932 29.313 30.300 -0.092 0.000 0.861 21 R HN 0.664 nan 8.270 nan 0.000 0.442 22 Q N -0.210 119.423 119.800 -0.279 0.000 2.269 22 Q HA 0.049 4.389 4.340 0.000 0.000 0.201 22 Q C 2.029 177.563 176.000 -0.777 0.000 0.946 22 Q CA 0.799 56.197 55.803 -0.676 0.000 0.877 22 Q CB -0.214 28.134 28.738 -0.651 0.000 0.963 22 Q HN 0.280 nan 8.270 nan 0.000 0.472 23 I N 1.140 121.525 120.570 -0.308 0.000 2.315 23 I HA -0.183 3.987 4.170 0.000 0.000 0.248 23 I C 2.105 178.118 176.117 -0.174 0.000 1.117 23 I CA 0.970 62.174 61.300 -0.159 0.000 1.404 23 I CB -0.137 37.867 38.000 0.007 0.000 1.071 23 I HN 0.175 nan 8.210 nan 0.000 0.419 24 R N 0.186 120.578 120.500 -0.179 0.000 2.339 24 R HA 0.003 4.344 4.340 0.000 0.000 0.199 24 R C 1.788 177.991 176.300 -0.161 0.000 1.018 24 R CA 0.527 56.549 56.100 -0.130 0.000 1.036 24 R CB 0.112 30.349 30.300 -0.104 0.000 0.899 24 R HN 0.456 nan 8.270 nan 0.000 0.473 25 L N -0.827 120.221 121.223 -0.293 0.000 2.546 25 L HA 0.079 4.420 4.340 0.000 0.000 0.182 25 L C 1.046 177.860 176.870 -0.094 0.000 1.167 25 L CA 0.347 55.033 54.840 -0.257 0.000 0.845 25 L CB -0.039 41.756 42.059 -0.441 0.000 1.134 25 L HN 0.257 nan 8.230 nan 0.000 0.500 26 W N 0.899 122.190 121.300 -0.015 0.000 3.278 26 W HA 0.587 5.247 4.660 0.001 0.000 0.308 26 W C 0.505 177.019 176.519 -0.009 0.000 1.253 26 W CA -0.261 57.074 57.345 -0.016 0.000 1.759 26 W CB -1.247 28.194 29.460 -0.032 0.000 1.093 26 W HN 0.239 nan 8.180 nan 0.000 0.648 27 G N 1.142 110.079 108.800 0.228 0.000 2.716 27 G HA2 -0.242 3.718 3.960 0.000 0.000 0.686 27 G HA3 -0.242 3.718 3.960 0.000 0.000 0.686 27 G C -0.034 175.009 174.900 0.237 0.000 1.337 27 G CA -0.330 44.881 45.100 0.186 0.000 0.829 27 G HN 0.609 nan 8.290 nan 0.000 0.599 28 L N 0.543 121.849 121.223 0.139 0.000 2.042 28 L HA 0.001 4.342 4.340 0.000 0.000 0.210 28 L C 2.643 179.579 176.870 0.111 0.000 1.076 28 L CA 3.085 58.001 54.840 0.126 0.000 0.749 28 L CB -0.427 41.682 42.059 0.082 0.000 0.893 28 L HN 0.716 nan 8.230 nan 0.000 0.432 29 E N 0.204 120.455 120.200 0.086 0.000 2.110 29 E HA -0.193 4.157 4.350 0.000 0.000 0.193 29 E C 2.254 178.873 176.600 0.032 0.000 0.988 29 E CA 1.355 57.786 56.400 0.052 0.000 0.804 29 E CB -0.711 29.013 29.700 0.039 0.000 0.745 29 E HN 0.652 nan 8.360 nan 0.000 0.458 30 A N 1.212 124.062 122.820 0.048 0.000 1.877 30 A HA -0.264 4.056 4.320 0.000 0.000 0.216 30 A C 2.235 179.744 177.584 -0.126 0.000 1.186 30 A CA 2.028 54.022 52.037 -0.071 0.000 0.620 30 A CB -0.578 18.357 19.000 -0.110 0.000 0.822 30 A HN 0.194 nan 8.150 nan 0.000 0.443 31 Q N 0.086 119.911 119.800 0.042 0.000 2.135 31 Q HA -0.158 4.182 4.340 0.000 0.000 0.204 31 Q C 1.903 177.893 176.000 -0.015 0.000 0.981 31 Q CA 2.190 58.019 55.803 0.044 0.000 0.856 31 Q CB -0.299 28.558 28.738 0.198 0.000 0.902 31 Q HN 0.698 nan 8.270 nan 0.000 0.425 32 K N -0.411 119.997 120.400 0.014 0.000 1.985 32 K HA -0.112 4.208 4.320 0.000 0.000 0.210 32 K C 2.180 178.763 176.600 -0.029 0.000 1.047 32 K CA 1.549 57.841 56.287 0.007 0.000 0.932 32 K CB -0.181 32.330 32.500 0.019 0.000 0.716 32 K HN 0.168 nan 8.250 nan 0.000 0.439 33 R N 0.547 121.018 120.500 -0.048 0.000 2.139 33 R HA -0.157 4.184 4.340 0.000 0.000 0.243 33 R C 2.280 178.524 176.300 -0.093 0.000 1.145 33 R CA 0.966 57.027 56.100 -0.064 0.000 0.976 33 R CB -0.401 29.857 30.300 -0.071 0.000 0.866 33 R HN 0.125 nan 8.270 nan 0.000 0.449 34 L N 0.939 122.078 121.223 -0.139 0.000 2.109 34 L HA -0.068 4.272 4.340 0.000 0.000 0.207 34 L C 2.333 179.134 176.870 -0.115 0.000 1.086 34 L CA 1.544 56.280 54.840 -0.173 0.000 0.760 34 L CB -0.400 41.495 42.059 -0.273 0.000 0.910 34 L HN -0.021 nan 8.230 nan 0.000 0.437 35 R N -0.532 119.920 120.500 -0.080 0.000 2.285 35 R HA 0.011 4.351 4.340 0.000 0.000 0.213 35 R C 0.715 177.004 176.300 -0.020 0.000 1.068 35 R CA 0.854 56.935 56.100 -0.033 0.000 1.004 35 R CB -0.021 30.286 30.300 0.013 0.000 0.873 35 R HN 0.371 nan 8.270 nan 0.000 0.467 36 A N 0.075 122.876 122.820 -0.032 0.000 2.911 36 A HA 0.373 4.694 4.320 0.000 0.000 0.304 36 A C -0.802 176.764 177.584 -0.030 0.000 1.144 36 A CA -0.335 51.688 52.037 -0.024 0.000 0.988 36 A CB 0.643 19.632 19.000 -0.019 0.000 1.141 36 A HN 0.109 nan 8.150 nan 0.000 0.552 37 S N -0.285 115.394 115.700 -0.034 0.000 2.548 37 S HA 0.569 5.039 4.470 0.000 0.000 0.276 37 S C -0.469 174.126 174.600 -0.008 0.000 1.129 37 S CA -0.633 57.551 58.200 -0.027 0.000 0.931 37 S CB 1.762 64.933 63.200 -0.048 0.000 1.068 37 S HN 0.639 nan 8.310 nan 0.000 0.480 38 R N 2.511 123.025 120.500 0.024 0.000 2.387 38 R HA 0.719 5.060 4.340 0.000 0.000 0.314 38 R C -1.474 174.930 176.300 0.172 0.000 0.958 38 R CA -0.412 55.736 56.100 0.079 0.000 0.846 38 R CB 0.809 31.130 30.300 0.036 0.000 1.147 38 R HN 0.456 nan 8.270 nan 0.000 0.447 39 V N 5.296 125.298 119.914 0.147 0.000 2.581 39 V HA 0.402 4.522 4.120 0.000 0.000 0.303 39 V C -0.459 175.620 176.094 -0.024 0.000 1.041 39 V CA -1.034 61.302 62.300 0.060 0.000 0.907 39 V CB 1.757 33.548 31.823 -0.053 0.000 0.994 39 V HN 0.600 nan 8.190 nan 0.000 0.442 40 L N 5.868 126.889 121.223 -0.338 0.000 2.287 40 L HA 0.653 4.993 4.340 0.000 0.000 0.287 40 L C -1.236 175.448 176.870 -0.310 0.000 1.022 40 L CA -0.479 53.960 54.840 -0.668 0.000 0.814 40 L CB 1.293 42.444 42.059 -1.513 0.000 1.217 40 L HN 0.715 nan 8.230 nan 0.000 0.420 41 L N 7.625 128.734 121.223 -0.191 0.000 2.343 41 L HA 0.545 4.885 4.340 0.000 0.000 0.278 41 L C -0.733 176.099 176.870 -0.064 0.000 0.996 41 L CA -0.436 54.332 54.840 -0.119 0.000 0.831 41 L CB 1.734 43.732 42.059 -0.102 0.000 1.232 41 L HN 0.410 nan 8.230 nan 0.000 0.413 42 V N 2.212 122.106 119.914 -0.033 0.000 2.612 42 V HA 1.022 5.142 4.120 0.000 0.000 0.301 42 V C 0.473 176.575 176.094 0.013 0.000 1.046 42 V CA -0.097 62.214 62.300 0.018 0.000 0.946 42 V CB 0.887 32.753 31.823 0.071 0.000 1.003 42 V HN 1.464 nan 8.190 nan 0.000 0.459 43 G N 3.493 112.310 108.800 0.029 0.000 3.292 43 G HA2 -0.079 3.881 3.960 0.000 0.000 0.636 43 G HA3 -0.079 3.881 3.960 0.000 0.000 0.636 43 G C -0.787 174.103 174.900 -0.017 0.000 1.069 43 G CA -0.355 44.757 45.100 0.019 0.000 0.890 43 G HN 1.024 nan 8.290 nan 0.000 0.427 44 L N 2.585 123.794 121.223 -0.023 0.000 2.783 44 L HA 0.406 4.746 4.340 0.000 0.000 0.235 44 L C 1.029 177.856 176.870 -0.073 0.000 1.260 44 L CA 0.434 55.240 54.840 -0.056 0.000 1.184 44 L CB 0.019 42.044 42.059 -0.055 0.000 1.472 44 L HN 0.640 nan 8.230 nan 0.000 0.426 45 K N -0.848 119.511 120.400 -0.068 0.000 2.401 45 K HA 0.560 4.880 4.320 0.000 0.000 0.255 45 K C 1.384 177.927 176.600 -0.096 0.000 1.062 45 K CA 0.062 56.308 56.287 -0.069 0.000 0.999 45 K CB 0.776 33.254 32.500 -0.037 0.000 1.415 45 K HN 0.202 nan 8.250 nan 0.000 0.576 46 G N 1.100 109.856 108.800 -0.073 0.000 2.586 46 G HA2 -0.288 3.672 3.960 0.000 0.000 0.218 46 G HA3 -0.288 3.672 3.960 0.000 0.000 0.218 46 G C 1.285 176.147 174.900 -0.063 0.000 1.216 46 G CA 1.437 46.498 45.100 -0.065 0.000 0.786 46 G HN 0.365 nan 8.290 nan 0.000 0.583 47 L N 1.759 122.945 121.223 -0.061 0.000 2.043 47 L HA 0.036 4.376 4.340 0.000 0.000 0.212 47 L C 2.909 179.733 176.870 -0.077 0.000 1.075 47 L CA 2.522 57.321 54.840 -0.068 0.000 0.752 47 L CB -1.085 40.917 42.059 -0.095 0.000 0.891 47 L HN 0.237 nan 8.230 nan 0.000 0.432 48 G N -1.107 107.642 108.800 -0.085 0.000 2.545 48 G HA2 -0.352 3.609 3.960 0.000 0.000 0.217 48 G HA3 -0.352 3.609 3.960 0.000 0.000 0.217 48 G C 1.614 176.451 174.900 -0.106 0.000 1.218 48 G CA 1.288 46.334 45.100 -0.090 0.000 0.787 48 G HN 0.663 nan 8.290 nan 0.000 0.571 49 A N 0.376 123.099 122.820 -0.162 0.000 1.883 49 A HA -0.080 4.240 4.320 0.000 0.000 0.217 49 A C 2.251 179.778 177.584 -0.094 0.000 1.186 49 A CA 2.147 54.034 52.037 -0.251 0.000 0.624 49 A CB -0.472 18.178 19.000 -0.583 0.000 0.822 49 A HN 0.345 nan 8.150 nan 0.000 0.444 50 E N -0.045 120.149 120.200 -0.010 0.000 2.049 50 E HA -0.213 4.138 4.350 0.000 0.000 0.198 50 E C 2.049 178.672 176.600 0.038 0.000 1.007 50 E CA 1.508 57.977 56.400 0.114 0.000 0.809 50 E CB -0.504 29.241 29.700 0.076 0.000 0.749 50 E HN 0.733 nan 8.360 nan 0.000 0.450 51 I N 1.060 121.612 120.570 -0.031 0.000 2.127 51 I HA -0.313 3.857 4.170 0.000 0.000 0.241 51 I C 2.602 178.685 176.117 -0.057 0.000 1.075 51 I CA 1.188 62.447 61.300 -0.069 0.000 1.334 51 I CB -0.514 37.421 38.000 -0.109 0.000 1.040 51 I HN 0.026 nan 8.210 nan 0.000 0.405 52 A N 1.059 123.851 122.820 -0.047 0.000 1.873 52 A HA -0.315 4.006 4.320 0.000 0.000 0.218 52 A C 2.435 180.023 177.584 0.008 0.000 1.193 52 A CA 2.365 54.384 52.037 -0.031 0.000 0.629 52 A CB -0.749 18.229 19.000 -0.036 0.000 0.826 52 A HN 0.414 nan 8.150 nan 0.000 0.447 53 K N -0.583 119.853 120.400 0.060 0.000 2.103 53 K HA -0.218 4.102 4.320 0.000 0.000 0.207 53 K C 1.660 178.294 176.600 0.056 0.000 1.048 53 K CA 1.715 58.065 56.287 0.105 0.000 0.930 53 K CB -0.345 32.293 32.500 0.230 0.000 0.716 53 K HN 0.494 nan 8.250 nan 0.000 0.444 54 N N 1.055 119.771 118.700 0.028 0.000 2.142 54 N HA -0.126 4.614 4.740 0.000 0.000 0.186 54 N C 2.048 177.548 175.510 -0.018 0.000 1.023 54 N CA 1.152 54.202 53.050 0.001 0.000 0.852 54 N CB -0.196 38.274 38.487 -0.028 0.000 0.998 54 N HN 0.225 nan 8.380 nan 0.000 0.424 55 L N 0.938 122.134 121.223 -0.045 0.000 2.005 55 L HA -0.058 4.282 4.340 0.000 0.000 0.207 55 L C 2.277 179.131 176.870 -0.027 0.000 1.072 55 L CA 0.832 55.633 54.840 -0.066 0.000 0.744 55 L CB -0.504 41.498 42.059 -0.095 0.000 0.895 55 L HN 0.043 nan 8.230 nan 0.000 0.433 56 I N -0.106 120.464 120.570 0.001 0.000 2.248 56 I HA -0.341 3.829 4.170 0.000 0.000 0.248 56 I C 2.434 178.586 176.117 0.057 0.000 1.107 56 I CA 1.471 62.789 61.300 0.030 0.000 1.373 56 I CB -0.289 37.737 38.000 0.044 0.000 1.055 56 I HN 0.250 nan 8.210 nan 0.000 0.418 57 L N 0.245 121.503 121.223 0.058 0.000 2.072 57 L HA -0.122 4.218 4.340 0.000 0.000 0.205 57 L C 2.879 179.804 176.870 0.092 0.000 1.079 57 L CA 1.131 56.026 54.840 0.093 0.000 0.752 57 L CB -0.668 41.435 42.059 0.073 0.000 0.906 57 L HN 0.209 nan 8.230 nan 0.000 0.436 58 A N 0.040 122.878 122.820 0.029 0.000 1.958 58 A HA -0.080 4.241 4.320 0.000 0.000 0.221 58 A C 1.548 179.009 177.584 -0.205 0.000 1.178 58 A CA 1.517 53.543 52.037 -0.018 0.000 0.642 58 A CB -0.912 18.057 19.000 -0.052 0.000 0.816 58 A HN 0.617 nan 8.150 nan 0.000 0.453 59 G N -1.240 107.482 108.800 -0.131 0.000 2.842 59 G HA2 0.141 4.102 3.960 0.000 0.000 0.242 59 G HA3 0.141 4.102 3.960 0.000 0.000 0.242 59 G C -0.058 174.770 174.900 -0.121 0.000 1.135 59 G CA 0.103 45.111 45.100 -0.153 0.000 1.048 59 G HN 1.663 nan 8.290 nan 0.000 0.530 60 V N -1.447 118.427 119.914 -0.066 0.000 3.036 60 V HA 0.661 4.782 4.120 0.000 0.000 0.308 60 V C 1.848 177.932 176.094 -0.017 0.000 1.070 60 V CA 0.212 62.474 62.300 -0.062 0.000 1.056 60 V CB 1.615 33.401 31.823 -0.062 0.000 1.084 60 V HN 0.422 nan 8.190 nan 0.000 0.471 61 K N 1.566 121.957 120.400 -0.015 0.000 2.103 61 K HA 0.122 4.442 4.320 0.000 0.000 0.207 61 K C 0.717 177.325 176.600 0.013 0.000 1.048 61 K CA 1.576 57.864 56.287 0.003 0.000 0.930 61 K CB -0.286 32.210 32.500 -0.007 0.000 0.716 61 K HN 1.193 nan 8.250 nan 0.000 0.444 62 G N -0.175 108.635 108.800 0.017 0.000 2.579 62 G HA2 0.436 4.396 3.960 0.000 0.000 0.292 62 G HA3 0.436 4.396 3.960 0.000 0.000 0.292 62 G C -2.430 172.504 174.900 0.056 0.000 1.484 62 G CA -0.827 44.293 45.100 0.034 0.000 0.813 62 G HN 0.111 nan 8.290 nan 0.000 0.515 63 L N 0.545 121.806 121.223 0.063 0.000 2.438 63 L HA 0.809 5.150 4.340 0.000 0.000 0.270 63 L C -0.361 176.566 176.870 0.095 0.000 0.972 63 L CA -0.252 54.628 54.840 0.067 0.000 0.831 63 L CB 2.478 44.550 42.059 0.021 0.000 1.273 63 L HN 0.510 nan 8.230 nan 0.000 0.405 64 T N 6.356 120.993 114.554 0.139 0.000 2.756 64 T HA 0.501 4.851 4.350 0.000 0.000 0.290 64 T C -0.087 174.651 174.700 0.063 0.000 0.985 64 T CA -0.192 62.005 62.100 0.160 0.000 0.955 64 T CB 0.578 69.667 68.868 0.369 0.000 0.930 64 T HN 0.517 nan 8.240 nan 0.000 0.451 65 M N 4.395 124.027 119.600 0.053 0.000 2.069 65 M HA 0.392 4.872 4.480 0.000 0.000 0.349 65 M C -0.518 175.806 176.300 0.040 0.000 1.194 65 M CA -0.496 54.817 55.300 0.022 0.000 1.081 65 M CB 0.835 33.438 32.600 0.006 0.000 1.500 65 M HN 0.379 nan 8.290 nan 0.000 0.438 66 L N 4.016 125.264 121.223 0.042 0.000 2.289 66 L HA 0.579 4.920 4.340 0.000 0.000 0.285 66 L C -0.911 175.996 176.870 0.062 0.000 1.049 66 L CA 0.088 54.966 54.840 0.063 0.000 0.804 66 L CB 0.819 42.931 42.059 0.088 0.000 1.195 66 L HN 0.620 nan 8.230 nan 0.000 0.428 67 D N 2.182 122.628 120.400 0.076 0.000 2.711 67 D HA 0.072 4.713 4.640 0.000 0.000 0.204 67 D C -0.341 176.038 176.300 0.131 0.000 1.257 67 D CA -0.280 53.782 54.000 0.103 0.000 0.808 67 D CB 0.919 41.744 40.800 0.042 0.000 1.780 67 D HN 0.755 nan 8.370 nan 0.000 0.537 68 H N 1.947 121.019 119.070 0.003 0.000 2.622 68 H HA 0.300 4.857 4.556 0.000 0.000 0.269 68 H C 0.044 175.373 175.328 0.002 0.000 0.977 68 H CA -0.056 55.991 56.048 -0.002 0.000 1.179 68 H CB 0.425 30.185 29.762 -0.004 0.000 1.458 68 H HN 0.279 nan 8.280 nan 0.000 0.531 69 E N 1.406 121.343 120.200 -0.438 0.000 2.404 69 E HA 0.061 4.412 4.350 0.000 0.000 0.261 69 E C -0.298 176.197 176.600 -0.174 0.000 1.074 69 E CA -0.176 55.993 56.400 -0.386 0.000 0.917 69 E CB 0.870 30.433 29.700 -0.228 0.000 0.965 69 E HN 0.217 nan 8.360 nan 0.000 0.433 70 Q N 0.805 120.523 119.800 -0.136 0.000 2.256 70 Q HA 0.285 4.625 4.340 0.000 0.000 0.232 70 Q C -1.153 174.815 176.000 -0.053 0.000 0.965 70 Q CA -0.418 55.340 55.803 -0.075 0.000 0.908 70 Q CB 1.515 30.218 28.738 -0.058 0.000 1.209 70 Q HN 0.362 nan 8.270 nan 0.000 0.489 71 V N 3.040 122.932 119.914 -0.037 0.000 2.287 71 V HA 0.149 4.270 4.120 0.000 0.000 0.246 71 V C 0.310 176.392 176.094 -0.020 0.000 1.165 71 V CA -0.161 62.123 62.300 -0.028 0.000 1.088 71 V CB -0.827 30.982 31.823 -0.023 0.000 1.242 71 V HN 0.903 nan 8.190 nan 0.000 0.497 72 T N 4.498 119.041 114.554 -0.018 0.000 2.813 72 T HA 0.377 4.728 4.350 0.000 0.000 0.297 72 T C -2.124 172.575 174.700 -0.002 0.000 1.036 72 T CA -1.404 60.691 62.100 -0.008 0.000 1.044 72 T CB 1.264 70.130 68.868 -0.003 0.000 0.993 72 T HN 0.349 nan 8.240 nan 0.000 0.535 73 P HA 0.233 nan 4.420 nan 0.000 0.274 73 P C 0.146 177.453 177.300 0.012 0.000 1.264 73 P CA -0.052 63.053 63.100 0.008 0.000 0.795 73 P CB -0.008 31.699 31.700 0.012 0.000 1.064 74 E N -2.582 117.627 120.200 0.015 0.000 3.801 74 E HA -0.238 4.112 4.350 0.000 0.000 0.319 74 E C 0.575 177.184 176.600 0.015 0.000 0.784 74 E CA 1.019 57.431 56.400 0.020 0.000 1.183 74 E CB -1.760 27.956 29.700 0.026 0.000 1.601 74 E HN 0.465 nan 8.360 nan 0.000 0.441 75 D N -1.151 119.253 120.400 0.007 0.000 2.201 75 D HA 0.047 4.687 4.640 0.000 0.000 0.209 75 D C -0.903 175.397 176.300 -0.000 0.000 0.961 75 D CA 0.659 54.657 54.000 -0.003 0.000 0.861 75 D CB -0.599 40.192 40.800 -0.015 0.000 0.997 75 D HN 0.192 nan 8.370 nan 0.000 0.486 76 P HA -0.117 nan 4.420 nan 0.000 0.215 76 P C 1.235 178.555 177.300 0.033 0.000 1.163 76 P CA 1.599 64.709 63.100 0.018 0.000 0.894 76 P CB -0.131 31.580 31.700 0.019 0.000 0.791 77 G N -1.964 106.855 108.800 0.032 0.000 3.155 77 G HA2 0.187 4.147 3.960 0.000 0.000 0.213 77 G HA3 0.187 4.147 3.960 0.000 0.000 0.213 77 G C 0.922 175.849 174.900 0.046 0.000 1.196 77 G CA 0.647 45.772 45.100 0.041 0.000 0.846 77 G HN 0.378 nan 8.290 nan 0.000 0.516 78 A N -1.485 121.358 122.820 0.039 0.000 2.295 78 A HA 0.390 4.711 4.320 0.000 0.000 0.193 78 A C 0.733 178.327 177.584 0.016 0.000 1.512 78 A CA 0.057 52.115 52.037 0.035 0.000 1.103 78 A CB 0.595 19.605 19.000 0.017 0.000 1.331 78 A HN 0.222 nan 8.150 nan 0.000 0.501 79 Q N 0.012 119.801 119.800 -0.017 0.000 2.325 79 Q HA 0.465 4.806 4.340 0.000 0.000 0.270 79 Q C -0.496 175.457 176.000 -0.078 0.000 1.020 79 Q CA -0.607 55.115 55.803 -0.135 0.000 0.785 79 Q CB 1.463 30.111 28.738 -0.149 0.000 1.259 79 Q HN 0.535 nan 8.270 nan 0.000 0.452 80 F N 1.388 121.337 119.950 -0.002 0.000 2.765 80 F HA 0.246 4.773 4.527 0.001 0.000 0.302 80 F C 0.729 176.529 175.800 -0.001 0.000 1.111 80 F CA -0.008 57.991 58.000 -0.001 0.000 1.359 80 F CB 0.035 39.034 39.000 -0.002 0.000 1.097 80 F HN 0.354 nan 8.300 nan 0.000 0.577 81 L N 1.051 122.116 121.223 -0.264 0.000 2.607 81 L HA 0.335 4.675 4.340 0.000 0.000 0.228 81 L C 0.183 177.019 176.870 -0.057 0.000 1.123 81 L CA 0.082 54.849 54.840 -0.121 0.000 0.890 81 L CB -0.110 41.799 42.059 -0.251 0.000 1.103 81 L HN 0.114 nan 8.230 nan 0.000 0.468 82 I N -1.096 119.446 120.570 -0.047 0.000 2.648 82 I HA 0.363 4.534 4.170 0.000 0.000 0.304 82 I C 0.045 176.166 176.117 0.007 0.000 1.009 82 I CA -1.056 60.230 61.300 -0.023 0.000 1.114 82 I CB 1.519 39.497 38.000 -0.037 0.000 1.293 82 I HN -0.135 nan 8.210 nan 0.000 0.449 83 R N 1.458 121.963 120.500 0.008 0.000 2.490 83 R HA 0.262 4.602 4.340 0.000 0.000 0.278 83 R C 1.023 177.331 176.300 0.013 0.000 1.069 83 R CA -0.060 56.049 56.100 0.015 0.000 1.080 83 R CB 0.595 30.902 30.300 0.013 0.000 1.030 83 R HN 0.654 nan 8.270 nan 0.000 0.491 84 T N 0.147 114.712 114.554 0.018 0.000 2.802 84 T HA -0.139 4.211 4.350 0.000 0.000 0.269 84 T C 0.986 175.693 174.700 0.011 0.000 1.062 84 T CA 1.774 63.884 62.100 0.016 0.000 1.133 84 T CB -0.090 68.788 68.868 0.017 0.000 0.852 84 T HN 0.699 nan 8.240 nan 0.000 0.485 85 G N -0.044 108.762 108.800 0.009 0.000 3.302 85 G HA2 0.494 4.454 3.960 0.000 0.000 0.338 85 G HA3 0.494 4.454 3.960 0.000 0.000 0.338 85 G C 0.013 174.916 174.900 0.004 0.000 1.405 85 G CA -0.529 44.575 45.100 0.007 0.000 1.090 85 G HN 0.213 nan 8.290 nan 0.000 0.482 86 S N 0.497 116.198 115.700 0.002 0.000 2.874 86 S HA 0.037 4.507 4.470 0.000 0.000 0.257 86 S C 0.426 175.023 174.600 -0.005 0.000 0.975 86 S CA -0.234 57.965 58.200 -0.002 0.000 1.326 86 S CB 0.767 63.964 63.200 -0.004 0.000 1.215 86 S HN 0.349 nan 8.310 nan 0.000 0.679 87 V N 2.852 122.764 119.914 -0.003 0.000 2.452 87 V HA 0.425 4.546 4.120 0.000 0.000 0.286 87 V C 1.441 177.532 176.094 -0.005 0.000 0.995 87 V CA 1.349 63.647 62.300 -0.004 0.000 1.116 87 V CB -0.381 31.442 31.823 0.000 0.000 0.954 87 V HN 0.755 nan 8.190 nan 0.000 0.473 88 G N 4.332 113.127 108.800 -0.009 0.000 2.229 88 G HA2 -0.145 3.815 3.960 0.000 0.000 0.189 88 G HA3 -0.145 3.815 3.960 0.000 0.000 0.189 88 G C 0.298 175.190 174.900 -0.013 0.000 1.000 88 G CA -0.247 44.847 45.100 -0.010 0.000 0.663 88 G HN 0.566 nan 8.290 nan 0.000 0.493 89 R N -0.084 120.408 120.500 -0.013 0.000 2.602 89 R HA 0.438 4.779 4.340 0.000 0.000 0.237 89 R C -0.009 176.279 176.300 -0.020 0.000 1.219 89 R CA -0.790 55.302 56.100 -0.013 0.000 1.121 89 R CB 0.277 30.572 30.300 -0.009 0.000 1.408 89 R HN 0.140 nan 8.270 nan 0.000 0.559 90 N N 1.611 120.301 118.700 -0.017 0.000 2.442 90 N HA -0.032 4.709 4.740 0.000 0.000 0.265 90 N C 0.783 176.280 175.510 -0.022 0.000 1.138 90 N CA 0.329 53.366 53.050 -0.020 0.000 0.956 90 N CB 0.950 39.432 38.487 -0.008 0.000 1.067 90 N HN 0.451 nan 8.380 nan 0.000 0.474 91 R N 3.216 123.697 120.500 -0.031 0.000 2.133 91 R HA -0.220 4.120 4.340 0.000 0.000 0.247 91 R C 1.606 177.888 176.300 -0.029 0.000 1.151 91 R CA 2.055 58.135 56.100 -0.034 0.000 0.971 91 R CB -0.096 30.180 30.300 -0.039 0.000 0.866 91 R HN 0.729 nan 8.270 nan 0.000 0.447 92 A N 0.877 123.688 122.820 -0.015 0.000 1.825 92 A HA -0.172 4.149 4.320 0.000 0.000 0.214 92 A C 1.881 179.461 177.584 -0.007 0.000 1.206 92 A CA 1.470 53.502 52.037 -0.008 0.000 0.609 92 A CB -0.618 18.388 19.000 0.010 0.000 0.851 92 A HN 0.428 nan 8.150 nan 0.000 0.445 93 E N -0.188 120.011 120.200 -0.001 0.000 2.065 93 E HA -0.246 4.105 4.350 0.000 0.000 0.201 93 E C 2.217 178.815 176.600 -0.005 0.000 1.016 93 E CA 1.308 57.709 56.400 0.001 0.000 0.818 93 E CB -0.418 29.283 29.700 0.002 0.000 0.749 93 E HN 0.597 nan 8.360 nan 0.000 0.453 94 A N 0.688 123.502 122.820 -0.011 0.000 2.042 94 A HA -0.249 4.071 4.320 0.000 0.000 0.222 94 A C 2.207 179.780 177.584 -0.018 0.000 1.167 94 A CA 2.007 54.036 52.037 -0.013 0.000 0.649 94 A CB -0.364 18.624 19.000 -0.019 0.000 0.809 94 A HN 0.165 nan 8.150 nan 0.000 0.457 95 S N -1.247 114.437 115.700 -0.025 0.000 2.486 95 S HA 0.087 4.557 4.470 0.000 0.000 0.220 95 S C 1.553 176.145 174.600 -0.013 0.000 1.011 95 S CA 0.399 58.578 58.200 -0.035 0.000 0.921 95 S CB -0.214 62.948 63.200 -0.063 0.000 0.785 95 S HN 0.470 nan 8.310 nan 0.000 0.517 96 L N 2.830 124.051 121.223 -0.003 0.000 1.978 96 L HA -0.269 4.071 4.340 0.000 0.000 0.235 96 L C 2.208 179.087 176.870 0.015 0.000 1.094 96 L CA 2.434 57.279 54.840 0.008 0.000 0.814 96 L CB -1.159 40.907 42.059 0.011 0.000 0.911 96 L HN 0.393 nan 8.230 nan 0.000 0.442 97 E N -0.769 119.440 120.200 0.015 0.000 2.063 97 E HA -0.356 3.995 4.350 0.000 0.000 0.221 97 E C 2.220 178.837 176.600 0.028 0.000 1.052 97 E CA 2.508 58.920 56.400 0.020 0.000 0.891 97 E CB -0.285 29.425 29.700 0.018 0.000 0.792 97 E HN 0.525 nan 8.360 nan 0.000 0.482 98 R N 0.003 120.523 120.500 0.033 0.000 2.112 98 R HA -0.217 4.123 4.340 0.000 0.000 0.242 98 R C 2.542 178.880 176.300 0.062 0.000 1.137 98 R CA 1.386 57.517 56.100 0.053 0.000 0.944 98 R CB -0.681 29.661 30.300 0.069 0.000 0.857 98 R HN 0.329 nan 8.270 nan 0.000 0.435 99 A N 1.281 124.131 122.820 0.049 0.000 1.908 99 A HA -0.284 4.036 4.320 0.000 0.000 0.218 99 A C 2.206 179.819 177.584 0.049 0.000 1.181 99 A CA 1.776 53.844 52.037 0.052 0.000 0.627 99 A CB -0.538 18.476 19.000 0.024 0.000 0.818 99 A HN 0.284 nan 8.150 nan 0.000 0.445 100 Q N 0.505 120.328 119.800 0.038 0.000 2.135 100 Q HA -0.188 4.152 4.340 0.000 0.000 0.204 100 Q C 1.552 177.575 176.000 0.038 0.000 0.981 100 Q CA 2.377 58.202 55.803 0.036 0.000 0.856 100 Q CB -0.593 28.163 28.738 0.029 0.000 0.902 100 Q HN 0.710 nan 8.270 nan 0.000 0.425 101 N N -0.473 118.250 118.700 0.038 0.000 2.309 101 N HA -0.058 4.682 4.740 0.000 0.000 0.182 101 N C 1.362 176.896 175.510 0.040 0.000 1.018 101 N CA 0.857 53.928 53.050 0.035 0.000 0.876 101 N CB -0.200 38.307 38.487 0.033 0.000 0.972 101 N HN 0.252 nan 8.380 nan 0.000 0.434 102 L N -0.565 120.689 121.223 0.052 0.000 2.137 102 L HA -0.162 4.178 4.340 0.000 0.000 0.213 102 L C 0.265 177.169 176.870 0.056 0.000 1.085 102 L CA 0.939 55.813 54.840 0.056 0.000 0.760 102 L CB -0.241 41.861 42.059 0.073 0.000 0.893 102 L HN 0.298 nan 8.230 nan 0.000 0.434 103 N N -2.213 116.521 118.700 0.057 0.000 3.193 103 N HA 0.111 4.851 4.740 0.000 0.000 0.234 103 N C -2.276 173.269 175.510 0.057 0.000 1.267 103 N CA -0.952 52.138 53.050 0.066 0.000 0.875 103 N CB 1.155 39.707 38.487 0.108 0.000 1.592 103 N HN -0.328 nan 8.380 nan 0.000 0.648 104 P HA -0.088 nan 4.420 nan 0.000 0.215 104 P C 1.662 178.986 177.300 0.041 0.000 1.157 104 P CA 1.267 64.386 63.100 0.032 0.000 0.874 104 P CB 0.253 31.963 31.700 0.017 0.000 0.790 105 M N -1.354 118.276 119.600 0.050 0.000 2.252 105 M HA -0.130 4.350 4.480 0.000 0.000 0.257 105 M C 0.179 176.525 176.300 0.076 0.000 1.077 105 M CA 1.273 56.615 55.300 0.069 0.000 1.066 105 M CB -0.569 32.099 32.600 0.113 0.000 1.380 105 M HN -0.276 nan 8.290 nan 0.000 0.412 106 V N 0.320 120.279 119.914 0.075 0.000 2.481 106 V HA 0.123 4.244 4.120 0.000 0.000 0.286 106 V C -0.481 175.639 176.094 0.043 0.000 1.042 106 V CA -0.956 61.380 62.300 0.059 0.000 0.928 106 V CB 1.528 33.386 31.823 0.059 0.000 0.986 106 V HN 0.067 nan 8.190 nan 0.000 0.462 107 D N 4.144 124.566 120.400 0.036 0.000 2.441 107 D HA 0.239 4.879 4.640 0.000 0.000 0.221 107 D C -0.412 175.910 176.300 0.037 0.000 1.156 107 D CA -0.111 53.908 54.000 0.031 0.000 0.896 107 D CB 0.922 41.736 40.800 0.023 0.000 1.028 107 D HN 0.222 nan 8.370 nan 0.000 0.509 108 V N 5.283 125.219 119.914 0.037 0.000 2.432 108 V HA 0.233 4.353 4.120 0.000 0.000 0.271 108 V C 0.694 176.815 176.094 0.045 0.000 1.046 108 V CA -0.252 62.072 62.300 0.041 0.000 0.945 108 V CB 0.747 32.591 31.823 0.035 0.000 0.992 108 V HN 0.402 nan 8.190 nan 0.000 0.471 109 K N 3.510 123.947 120.400 0.061 0.000 2.221 109 K HA 0.824 5.145 4.320 0.000 0.000 0.243 109 K C -1.350 175.294 176.600 0.072 0.000 0.968 109 K CA -0.870 55.458 56.287 0.067 0.000 0.846 109 K CB 2.598 35.151 32.500 0.087 0.000 1.141 109 K HN 0.374 nan 8.250 nan 0.000 0.434 110 V N 1.305 121.257 119.914 0.063 0.000 2.531 110 V HA 0.215 4.336 4.120 0.000 0.000 0.301 110 V C -0.785 175.345 176.094 0.059 0.000 1.034 110 V CA -0.807 61.526 62.300 0.055 0.000 0.865 110 V CB 1.782 33.625 31.823 0.033 0.000 0.995 110 V HN 0.762 nan 8.190 nan 0.000 0.424 111 D N 2.707 123.146 120.400 0.066 0.000 2.342 111 D HA 0.481 5.121 4.640 0.000 0.000 0.243 111 D C 0.060 176.374 176.300 0.024 0.000 1.019 111 D CA -0.177 53.847 54.000 0.041 0.000 0.864 111 D CB 2.719 43.556 40.800 0.063 0.000 1.315 111 D HN 0.666 nan 8.370 nan 0.000 0.468 112 T N -0.568 113.988 114.554 0.003 0.000 3.533 112 T HA 0.365 4.715 4.350 0.000 0.000 0.275 112 T C -0.005 174.715 174.700 0.033 0.000 1.000 112 T CA -0.620 61.498 62.100 0.030 0.000 1.015 112 T CB 0.175 69.058 68.868 0.026 0.000 1.153 112 T HN 0.286 nan 8.240 nan 0.000 0.504 113 E N 1.291 121.476 120.200 -0.024 0.000 2.238 113 E HA 0.213 4.564 4.350 0.000 0.000 0.267 113 E C -0.995 175.531 176.600 -0.123 0.000 0.887 113 E CA -0.828 55.530 56.400 -0.070 0.000 0.769 113 E CB 1.519 31.126 29.700 -0.155 0.000 1.187 113 E HN 0.302 nan 8.360 nan 0.000 0.416 114 D N 3.261 123.509 120.400 -0.254 0.000 2.479 114 D HA -0.097 4.543 4.640 0.000 0.000 0.257 114 D C 1.175 177.353 176.300 -0.205 0.000 1.230 114 D CA 0.133 53.838 54.000 -0.492 0.000 0.912 114 D CB 0.609 41.087 40.800 -0.537 0.000 1.130 114 D HN 0.432 nan 8.370 nan 0.000 0.515 115 I N 4.726 125.234 120.570 -0.103 0.000 2.381 115 I HA -0.294 3.876 4.170 0.000 0.000 0.255 115 I C 1.835 178.023 176.117 0.117 0.000 1.140 115 I CA 1.630 62.966 61.300 0.059 0.000 1.404 115 I CB 0.001 38.089 38.000 0.148 0.000 1.075 115 I HN 0.489 nan 8.210 nan 0.000 0.433 116 E N 0.202 120.421 120.200 0.032 0.000 2.051 116 E HA -0.251 4.099 4.350 0.000 0.000 0.192 116 E C 2.108 178.747 176.600 0.064 0.000 0.991 116 E CA 1.427 57.861 56.400 0.056 0.000 0.799 116 E CB -0.201 29.504 29.700 0.008 0.000 0.748 116 E HN 0.551 nan 8.360 nan 0.000 0.449 117 K N 0.906 121.309 120.400 0.004 0.000 2.209 117 K HA -0.050 4.271 4.320 0.000 0.000 0.204 117 K C 0.485 177.101 176.600 0.026 0.000 1.048 117 K CA 0.511 56.798 56.287 0.000 0.000 0.940 117 K CB 0.018 32.490 32.500 -0.047 0.000 0.729 117 K HN -0.082 nan 8.250 nan 0.000 0.451 118 K N 2.545 122.964 120.400 0.032 0.000 2.511 118 K HA -0.006 4.314 4.320 0.000 0.000 0.280 118 K C -2.237 174.516 176.600 0.255 0.000 1.008 118 K CA -0.727 55.580 56.287 0.032 0.000 1.050 118 K CB -0.078 32.399 32.500 -0.038 0.000 0.889 118 K HN 0.121 nan 8.250 nan 0.000 0.484 119 P HA 0.116 nan 4.420 nan 0.000 0.284 119 P C 0.481 178.027 177.300 0.409 0.000 1.253 119 P CA -0.317 62.931 63.100 0.248 0.000 0.800 119 P CB 1.097 32.882 31.700 0.141 0.000 0.961 120 E N 2.170 122.600 120.200 0.384 0.000 2.197 120 E HA -0.284 4.066 4.350 0.000 0.000 0.205 120 E C 1.667 178.498 176.600 0.385 0.000 1.029 120 E CA 2.400 59.048 56.400 0.414 0.000 0.828 120 E CB -0.108 29.705 29.700 0.189 0.000 0.737 120 E HN 0.550 nan 8.360 nan 0.000 0.464 121 S N 0.132 115.979 115.700 0.246 0.000 2.370 121 S HA -0.237 4.234 4.470 0.000 0.000 0.226 121 S C 1.887 176.589 174.600 0.169 0.000 1.033 121 S CA 1.176 59.477 58.200 0.169 0.000 1.011 121 S CB -0.877 62.394 63.200 0.118 0.000 0.852 121 S HN 0.479 nan 8.310 nan 0.000 0.457 122 F N 2.367 122.321 119.950 0.007 0.000 2.192 122 F HA -0.031 4.496 4.527 0.000 0.000 0.301 122 F C 1.465 177.219 175.800 -0.077 0.000 1.079 122 F CA 0.807 58.730 58.000 -0.128 0.000 1.303 122 F CB -0.657 38.155 39.000 -0.314 0.000 1.024 122 F HN 0.199 nan 8.300 nan 0.000 0.494 123 F N 0.122 120.059 119.950 -0.022 0.000 2.512 123 F HA -0.032 4.495 4.527 0.000 0.000 0.296 123 F C 2.418 178.250 175.800 0.053 0.000 1.110 123 F CA 1.143 59.124 58.000 -0.032 0.000 1.446 123 F CB -1.292 37.733 39.000 0.043 0.000 1.092 123 F HN -0.067 nan 8.300 nan 0.000 0.554 124 T N -1.259 113.389 114.554 0.157 0.000 3.098 124 T HA -0.182 4.168 4.350 0.000 0.000 0.266 124 T C 1.511 176.193 174.700 -0.031 0.000 1.145 124 T CA 0.788 62.934 62.100 0.076 0.000 1.092 124 T CB -0.565 68.335 68.868 0.054 0.000 0.908 124 T HN 0.544 nan 8.240 nan 0.000 0.526 125 Q N -0.090 119.600 119.800 -0.182 0.000 2.403 125 Q HA 0.248 4.588 4.340 0.000 0.000 0.203 125 Q C -0.368 175.312 176.000 -0.533 0.000 0.932 125 Q CA -0.001 55.551 55.803 -0.419 0.000 0.945 125 Q CB -0.210 28.138 28.738 -0.649 0.000 1.045 125 Q HN 0.522 nan 8.270 nan 0.000 0.511 126 F N 0.358 120.243 119.950 -0.108 0.000 2.575 126 F HA 0.354 4.881 4.527 0.000 0.000 0.330 126 F C 0.808 176.587 175.800 -0.035 0.000 1.056 126 F CA -1.178 56.775 58.000 -0.078 0.000 0.964 126 F CB 1.444 40.387 39.000 -0.095 0.000 1.258 126 F HN -0.192 nan 8.300 nan 0.000 0.484 127 D N 0.603 121.114 120.400 0.185 0.000 2.355 127 D HA 0.276 4.916 4.640 0.000 0.000 0.206 127 D C 0.006 176.364 176.300 0.097 0.000 1.010 127 D CA 0.669 54.728 54.000 0.097 0.000 0.875 127 D CB 0.739 41.569 40.800 0.048 0.000 0.966 127 D HN 0.406 nan 8.370 nan 0.000 0.512 128 A N 0.639 123.526 122.820 0.111 0.000 2.513 128 A HA 0.507 4.828 4.320 0.000 0.000 0.296 128 A C -1.035 176.585 177.584 0.060 0.000 1.052 128 A CA -0.546 51.562 52.037 0.118 0.000 0.714 128 A CB 1.671 20.743 19.000 0.120 0.000 1.279 128 A HN -0.098 nan 8.150 nan 0.000 0.397 129 V N 0.597 120.564 119.914 0.088 0.000 2.581 129 V HA 0.628 4.748 4.120 0.000 0.000 0.303 129 V C -0.326 175.735 176.094 -0.055 0.000 1.041 129 V CA -0.526 61.770 62.300 -0.006 0.000 0.907 129 V CB 1.565 33.452 31.823 0.108 0.000 0.994 129 V HN 1.164 nan 8.190 nan 0.000 0.442 130 C N 6.975 126.200 119.300 -0.125 0.000 2.407 130 C HA 0.722 5.182 4.460 0.000 0.000 0.328 130 C C -0.661 174.242 174.990 -0.145 0.000 1.137 130 C CA -0.532 58.383 59.018 -0.171 0.000 1.390 130 C CB -0.561 27.069 27.740 -0.183 0.000 1.989 130 C HN 0.758 nan 8.230 nan 0.000 0.432 131 L N 4.506 125.630 121.223 -0.165 0.000 2.416 131 L HA 0.810 5.150 4.340 0.000 0.000 0.262 131 L C 0.794 177.645 176.870 -0.031 0.000 1.093 131 L CA 0.576 55.393 54.840 -0.038 0.000 0.801 131 L CB 1.717 43.815 42.059 0.066 0.000 1.191 131 L HN 0.680 nan 8.230 nan 0.000 0.459 132 T N -1.613 112.950 114.554 0.015 0.000 2.889 132 T HA 0.252 4.602 4.350 0.000 0.000 0.315 132 T C 0.015 174.751 174.700 0.060 0.000 1.291 132 T CA -0.486 61.620 62.100 0.010 0.000 1.028 132 T CB 1.259 70.106 68.868 -0.034 0.000 1.235 132 T HN 0.662 nan 8.240 nan 0.000 0.491 133 C N 0.530 119.878 119.300 0.079 0.000 4.252 133 C HA -0.172 4.288 4.460 0.000 0.000 0.285 133 C C 1.381 176.450 174.990 0.132 0.000 1.466 133 C CA -0.604 58.478 59.018 0.106 0.000 1.946 133 C CB -3.276 24.511 27.740 0.078 0.000 1.366 133 C HN 0.976 nan 8.230 nan 0.000 0.783 134 C N 2.068 121.455 119.300 0.145 0.000 2.443 134 C HA 0.624 5.084 4.460 0.000 0.000 0.369 134 C C 1.316 176.400 174.990 0.156 0.000 1.241 134 C CA 0.441 59.547 59.018 0.147 0.000 2.413 134 C CB 1.147 28.978 27.740 0.152 0.000 2.451 134 C HN 0.848 nan 8.230 nan 0.000 0.595 135 S N 1.742 117.519 115.700 0.129 0.000 2.617 135 S HA 0.242 4.712 4.470 0.000 0.000 0.269 135 S C 1.101 175.765 174.600 0.106 0.000 1.292 135 S CA -0.322 57.945 58.200 0.113 0.000 1.010 135 S CB 0.502 63.752 63.200 0.084 0.000 0.944 135 S HN 0.770 nan 8.310 nan 0.000 0.536 136 R N 0.752 121.304 120.500 0.087 0.000 2.113 136 R HA -0.187 4.153 4.340 0.000 0.000 0.244 136 R C 1.271 177.599 176.300 0.045 0.000 1.142 136 R CA 2.484 58.623 56.100 0.064 0.000 0.953 136 R CB -0.772 29.547 30.300 0.031 0.000 0.860 136 R HN 0.804 nan 8.270 nan 0.000 0.438 137 D N -0.602 119.820 120.400 0.036 0.000 2.116 137 D HA -0.158 4.482 4.640 0.000 0.000 0.193 137 D C 1.844 178.161 176.300 0.028 0.000 0.998 137 D CA 1.436 55.449 54.000 0.021 0.000 0.836 137 D CB -0.098 40.714 40.800 0.021 0.000 0.951 137 D HN 0.062 nan 8.370 nan 0.000 0.449 138 V N 0.569 120.516 119.914 0.056 0.000 2.515 138 V HA -0.184 3.936 4.120 0.000 0.000 0.250 138 V C 2.309 178.457 176.094 0.090 0.000 1.058 138 V CA 1.040 63.383 62.300 0.072 0.000 1.064 138 V CB -0.402 31.480 31.823 0.098 0.000 0.675 138 V HN 0.233 nan 8.190 nan 0.000 0.461 139 I N -0.266 120.373 120.570 0.116 0.000 2.202 139 I HA -0.183 3.987 4.170 0.000 0.000 0.242 139 I C 2.370 178.500 176.117 0.022 0.000 1.091 139 I CA 1.249 62.657 61.300 0.180 0.000 1.368 139 I CB -0.423 37.703 38.000 0.210 0.000 1.058 139 I HN 0.133 nan 8.210 nan 0.000 0.410 140 V N 1.160 121.052 119.914 -0.037 0.000 2.295 140 V HA -0.291 3.829 4.120 0.000 0.000 0.246 140 V C 2.519 178.517 176.094 -0.161 0.000 1.049 140 V CA 2.122 64.347 62.300 -0.124 0.000 1.024 140 V CB -0.768 31.006 31.823 -0.081 0.000 0.648 140 V HN 0.403 nan 8.190 nan 0.000 0.447 141 K N 0.842 121.183 120.400 -0.098 0.000 2.020 141 K HA -0.194 4.126 4.320 0.000 0.000 0.212 141 K C 1.855 178.339 176.600 -0.194 0.000 1.050 141 K CA 2.359 58.582 56.287 -0.108 0.000 0.929 141 K CB -0.837 31.635 32.500 -0.048 0.000 0.714 141 K HN 0.255 nan 8.250 nan 0.000 0.443 142 V N 1.372 121.173 119.914 -0.187 0.000 2.358 142 V HA -0.207 3.913 4.120 0.000 0.000 0.246 142 V C 2.162 177.971 176.094 -0.475 0.000 1.047 142 V CA 2.204 64.337 62.300 -0.278 0.000 1.035 142 V CB -0.835 31.006 31.823 0.030 0.000 0.658 142 V HN 0.596 nan 8.190 nan 0.000 0.452 143 D N -0.318 119.572 120.400 -0.851 0.000 2.149 143 D HA -0.242 4.399 4.640 0.000 0.000 0.198 143 D C 2.170 178.131 176.300 -0.565 0.000 0.990 143 D CA 1.641 54.824 54.000 -1.362 0.000 0.839 143 D CB -0.053 39.978 40.800 -1.281 0.000 0.948 143 D HN 0.515 nan 8.370 nan 0.000 0.460 144 Q N -0.501 119.083 119.800 -0.360 0.000 2.083 144 Q HA -0.014 4.326 4.340 0.000 0.000 0.198 144 Q C 2.457 178.378 176.000 -0.131 0.000 0.969 144 Q CA 0.967 56.657 55.803 -0.188 0.000 0.838 144 Q CB 0.033 28.684 28.738 -0.145 0.000 0.900 144 Q HN 0.433 nan 8.270 nan 0.000 0.436 145 I N 0.012 120.460 120.570 -0.204 0.000 2.179 145 I HA -0.356 3.814 4.170 0.000 0.000 0.242 145 I C 2.320 178.352 176.117 -0.141 0.000 1.088 145 I CA 0.771 61.957 61.300 -0.189 0.000 1.357 145 I CB -0.333 37.450 38.000 -0.363 0.000 1.051 145 I HN 0.348 nan 8.210 nan 0.000 0.409 146 C N -0.227 118.971 119.300 -0.170 0.000 2.413 146 C HA -0.239 4.221 4.460 0.000 0.000 0.276 146 C C 2.778 177.757 174.990 -0.018 0.000 1.236 146 C CA 1.012 59.997 59.018 -0.055 0.000 1.735 146 C CB -1.557 26.191 27.740 0.014 0.000 2.031 146 C HN 0.542 nan 8.230 nan 0.000 0.474 147 H N 1.485 120.485 119.070 -0.117 0.000 2.265 147 H HA -0.174 4.382 4.556 0.000 0.000 0.295 147 H C 2.092 177.390 175.328 -0.050 0.000 1.084 147 H CA 2.086 58.086 56.048 -0.080 0.000 1.261 147 H CB -0.260 29.448 29.762 -0.091 0.000 1.360 147 H HN 0.475 nan 8.280 nan 0.000 0.487 148 K N 0.039 120.379 120.400 -0.099 0.000 2.281 148 K HA -0.128 4.192 4.320 0.000 0.000 0.203 148 K C 0.966 177.500 176.600 -0.109 0.000 1.046 148 K CA 1.419 57.633 56.287 -0.121 0.000 0.938 148 K CB 0.036 32.519 32.500 -0.028 0.000 0.737 148 K HN 0.335 nan 8.250 nan 0.000 0.458 149 N N 0.079 118.734 118.700 -0.076 0.000 2.238 149 N HA 0.064 4.804 4.740 0.000 0.000 0.222 149 N C -1.043 174.441 175.510 -0.043 0.000 1.133 149 N CA 0.009 53.037 53.050 -0.037 0.000 0.854 149 N CB 1.044 39.539 38.487 0.014 0.000 1.041 149 N HN -0.142 nan 8.380 nan 0.000 0.510 150 S N 0.639 116.281 115.700 -0.097 0.000 3.436 150 S HA -0.182 4.288 4.470 0.000 0.000 0.393 150 S C -0.220 174.366 174.600 -0.024 0.000 0.914 150 S CA 0.432 58.585 58.200 -0.078 0.000 1.317 150 S CB -1.436 61.727 63.200 -0.062 0.000 0.920 150 S HN 0.336 nan 8.310 nan 0.000 0.564 151 I N 1.688 122.253 120.570 -0.009 0.000 2.533 151 I HA 0.291 4.461 4.170 0.000 0.000 0.290 151 I C 0.186 176.311 176.117 0.013 0.000 1.056 151 I CA -1.094 60.223 61.300 0.029 0.000 1.057 151 I CB 1.579 39.624 38.000 0.075 0.000 1.240 151 I HN 0.028 nan 8.210 nan 0.000 0.423 152 K N 5.240 125.634 120.400 -0.010 0.000 2.451 152 K HA 0.167 4.488 4.320 0.000 0.000 0.280 152 K C -0.901 175.651 176.600 -0.081 0.000 1.020 152 K CA 0.231 56.440 56.287 -0.130 0.000 1.008 152 K CB 0.651 33.123 32.500 -0.046 0.000 0.917 152 K HN 0.386 nan 8.250 nan 0.000 0.478 153 F N 3.616 123.279 119.950 -0.477 0.000 2.482 153 F HA 0.467 4.995 4.527 0.000 0.000 0.331 153 F C -1.281 174.132 175.800 -0.645 0.000 1.115 153 F CA -1.097 56.702 58.000 -0.335 0.000 0.955 153 F CB 0.821 39.723 39.000 -0.164 0.000 1.136 153 F HN 0.353 nan 8.300 nan 0.000 0.452 154 F N 3.048 122.497 119.950 -0.835 0.000 2.576 154 F HA 0.667 5.194 4.527 0.000 0.000 0.313 154 F C 0.017 175.344 175.800 -0.789 0.000 1.078 154 F CA -0.760 56.855 58.000 -0.642 0.000 0.921 154 F CB 2.368 41.125 39.000 -0.406 0.000 1.232 154 F HN 0.451 nan 8.300 nan 0.000 0.459 155 T N 0.450 114.878 114.554 -0.211 0.000 2.821 155 T HA 0.836 5.187 4.350 0.000 0.000 0.306 155 T C -1.007 173.616 174.700 -0.129 0.000 1.313 155 T CA -0.420 61.602 62.100 -0.130 0.000 1.012 155 T CB 1.839 70.738 68.868 0.053 0.000 1.298 155 T HN 1.193 nan 8.240 nan 0.000 0.502 156 G N 1.870 110.489 108.800 -0.302 0.000 2.411 156 G HA2 0.542 4.503 3.960 0.000 0.000 0.295 156 G HA3 0.542 4.503 3.960 0.000 0.000 0.295 156 G C -2.295 172.243 174.900 -0.603 0.000 1.542 156 G CA -0.483 44.101 45.100 -0.860 0.000 0.814 156 G HN 0.700 nan 8.290 nan 0.000 0.557 157 D N -1.575 118.368 120.400 -0.762 0.000 2.759 157 D HA 0.719 5.360 4.640 0.000 0.000 0.321 157 D C -1.058 174.891 176.300 -0.585 0.000 1.267 157 D CA -0.232 53.541 54.000 -0.378 0.000 0.933 157 D CB 2.529 43.308 40.800 -0.036 0.000 1.431 157 D HN 0.436 nan 8.370 nan 0.000 0.504 158 V N 0.644 120.120 119.914 -0.730 0.000 2.888 158 V HA 0.604 4.724 4.120 0.000 0.000 0.309 158 V C -1.490 174.157 176.094 -0.744 0.000 1.114 158 V CA -0.716 61.152 62.300 -0.720 0.000 0.940 158 V CB 2.060 33.740 31.823 -0.238 0.000 1.021 158 V HN 0.458 nan 8.190 nan 0.000 0.426 159 F N 1.768 121.832 119.950 0.189 0.000 2.787 159 F HA 0.791 5.319 4.527 0.000 0.000 0.340 159 F C 0.651 176.583 175.800 0.221 0.000 1.232 159 F CA -0.130 57.960 58.000 0.150 0.000 1.051 159 F CB 1.110 40.175 39.000 0.108 0.000 1.330 159 F HN 0.959 nan 8.300 nan 0.000 0.522 160 G N 1.761 110.755 108.800 0.323 0.000 2.583 160 G HA2 -0.377 3.583 3.960 0.000 0.000 0.292 160 G HA3 -0.377 3.583 3.960 0.000 0.000 0.292 160 G C 0.135 175.132 174.900 0.163 0.000 1.203 160 G CA 0.579 45.860 45.100 0.302 0.000 0.987 160 G HN 0.638 nan 8.290 nan 0.000 0.554 161 Y N 2.348 122.809 120.300 0.268 0.000 2.471 161 Y HA 0.388 4.939 4.550 0.001 0.000 0.286 161 Y C 1.570 177.397 175.900 -0.122 0.000 1.188 161 Y CA 0.825 58.947 58.100 0.038 0.000 1.286 161 Y CB -0.007 38.384 38.460 -0.116 0.000 1.072 161 Y HN 0.512 nan 8.280 nan 0.000 0.517 162 H N -1.265 117.998 119.070 0.322 0.000 2.737 162 H HA 0.779 5.335 4.556 0.001 0.000 0.358 162 H C 0.338 175.855 175.328 0.316 0.000 1.187 162 H CA -0.603 55.641 56.048 0.326 0.000 1.221 162 H CB 1.909 31.935 29.762 0.441 0.000 1.799 162 H HN 0.095 nan 8.280 nan 0.000 0.568 163 G N -0.370 108.721 108.800 0.486 0.000 2.547 163 G HA2 0.424 4.384 3.960 0.000 0.000 0.291 163 G HA3 0.424 4.384 3.960 0.000 0.000 0.291 163 G C -2.242 172.888 174.900 0.383 0.000 1.471 163 G CA -0.815 44.421 45.100 0.227 0.000 0.798 163 G HN 0.652 nan 8.290 nan 0.000 0.504 164 Y N -1.175 119.218 120.300 0.155 0.000 2.597 164 Y HA 0.866 5.416 4.550 0.000 0.000 0.340 164 Y C -0.489 175.505 175.900 0.156 0.000 1.097 164 Y CA -0.761 57.424 58.100 0.142 0.000 1.037 164 Y CB 2.057 40.709 38.460 0.321 0.000 1.305 164 Y HN 1.030 nan 8.280 nan 0.000 0.463 165 T N 0.808 115.470 114.554 0.181 0.000 2.971 165 T HA 0.614 4.964 4.350 0.000 0.000 0.304 165 T C -1.776 173.086 174.700 0.271 0.000 1.038 165 T CA -0.458 61.701 62.100 0.097 0.000 1.007 165 T CB 1.452 70.437 68.868 0.195 0.000 1.055 165 T HN 0.848 nan 8.240 nan 0.000 0.451 166 F N 2.310 122.276 119.950 0.025 0.000 2.538 166 F HA 0.862 5.389 4.527 0.000 0.000 0.325 166 F C -0.857 174.870 175.800 -0.122 0.000 1.066 166 F CA -0.712 57.175 58.000 -0.189 0.000 0.946 166 F CB 1.725 40.547 39.000 -0.296 0.000 1.199 166 F HN 1.060 nan 8.300 nan 0.000 0.473 167 A N 3.568 125.528 122.820 -1.434 0.000 2.449 167 A HA 0.614 4.934 4.320 0.000 0.000 0.302 167 A C -1.893 174.996 177.584 -1.158 0.000 1.048 167 A CA -0.688 50.687 52.037 -1.104 0.000 0.708 167 A CB 1.357 20.021 19.000 -0.559 0.000 1.274 167 A HN 0.758 nan 8.150 nan 0.000 0.410 168 N N 1.965 120.184 118.700 -0.803 0.000 2.607 168 N HA 0.368 5.109 4.740 0.000 0.000 0.271 168 N C -0.761 174.382 175.510 -0.612 0.000 1.142 168 N CA -0.435 52.380 53.050 -0.391 0.000 0.810 168 N CB 0.496 39.011 38.487 0.046 0.000 1.306 168 N HN 0.445 nan 8.380 nan 0.000 0.536 169 L N 1.905 122.422 121.223 -1.177 0.000 2.667 169 L HA 0.473 4.813 4.340 0.000 0.000 0.232 169 L C 1.573 178.262 176.870 -0.301 0.000 1.138 169 L CA -0.008 54.291 54.840 -0.902 0.000 0.921 169 L CB -0.616 40.588 42.059 -1.425 0.000 1.180 169 L HN 0.706 nan 8.230 nan 0.000 0.487 170 G N 1.641 110.425 108.800 -0.026 0.000 2.611 170 G HA2 -0.407 3.554 3.960 0.000 0.000 0.301 170 G HA3 -0.407 3.554 3.960 0.000 0.000 0.301 170 G C 0.210 175.251 174.900 0.236 0.000 1.233 170 G CA 0.297 45.509 45.100 0.186 0.000 0.993 170 G HN 0.409 nan 8.290 nan 0.000 0.553 171 E N 1.049 121.351 120.200 0.170 0.000 1.852 171 E HA 0.419 4.769 4.350 0.000 0.000 0.276 171 E C 0.017 176.723 176.600 0.177 0.000 1.163 171 E CA -0.035 56.459 56.400 0.157 0.000 1.117 171 E CB -0.395 29.357 29.700 0.087 0.000 1.124 171 E HN 0.586 nan 8.360 nan 0.000 0.458 172 H N 2.334 121.490 119.070 0.143 0.000 2.652 172 H HA 0.182 4.738 4.556 0.000 0.000 0.298 172 H C -0.666 174.772 175.328 0.184 0.000 1.076 172 H CA -0.705 55.420 56.048 0.127 0.000 1.360 172 H CB 0.474 30.296 29.762 0.099 0.000 1.421 172 H HN 0.416 nan 8.280 nan 0.000 0.464 173 E N 5.545 125.587 120.200 -0.263 0.000 2.171 173 E HA 0.434 4.784 4.350 0.000 0.000 0.271 173 E C -1.210 175.174 176.600 -0.359 0.000 0.916 173 E CA -0.898 55.344 56.400 -0.263 0.000 0.774 173 E CB 1.553 31.148 29.700 -0.176 0.000 1.128 173 E HN 0.428 nan 8.360 nan 0.000 0.403 174 F N 1.046 120.824 119.950 -0.286 0.000 2.790 174 F HA 0.764 5.292 4.527 0.000 0.000 0.337 174 F C -1.652 174.096 175.800 -0.088 0.000 1.163 174 F CA -1.479 56.396 58.000 -0.209 0.000 0.997 174 F CB 1.166 40.081 39.000 -0.142 0.000 1.437 174 F HN 0.329 nan 8.300 nan 0.000 0.512 175 V N 0.906 120.989 119.914 0.281 0.000 2.577 175 V HA 0.471 4.592 4.120 0.000 0.000 0.303 175 V C -0.707 175.580 176.094 0.322 0.000 1.042 175 V CA -0.073 62.315 62.300 0.147 0.000 0.872 175 V CB 1.379 33.238 31.823 0.061 0.000 0.998 175 V HN 1.007 nan 8.190 nan 0.000 0.423 176 E N 3.884 124.243 120.200 0.265 0.000 3.341 176 E HA 0.646 4.996 4.350 0.000 0.000 0.310 176 E C -0.883 175.796 176.600 0.132 0.000 0.616 176 E CA -0.683 55.867 56.400 0.252 0.000 2.067 176 E CB 1.076 30.956 29.700 0.300 0.000 2.001 176 E HN 0.781 nan 8.360 nan 0.000 0.503 177 E N -0.063 120.201 120.200 0.106 0.000 2.883 177 E HA 0.130 4.480 4.350 0.000 0.000 0.355 177 E C -2.101 174.535 176.600 0.061 0.000 0.939 177 E CA -0.282 56.161 56.400 0.072 0.000 0.783 177 E CB 0.713 30.455 29.700 0.069 0.000 1.361 177 E HN 0.289 nan 8.360 nan 0.000 0.413 178 K N 1.414 121.842 120.400 0.048 0.000 2.565 178 K HA 0.749 5.069 4.320 0.000 0.000 0.249 178 K C -1.015 175.603 176.600 0.030 0.000 0.958 178 K CA -0.705 55.607 56.287 0.040 0.000 0.806 178 K CB 2.287 34.812 32.500 0.042 0.000 1.194 178 K HN 0.219 nan 8.250 nan 0.000 0.434 204 T N -0.376 114.188 114.554 0.016 0.000 2.916 204 T HA 0.740 5.090 4.350 0.000 0.000 0.298 204 T C -0.433 174.279 174.700 0.020 0.000 1.031 204 T CA -0.540 61.572 62.100 0.020 0.000 0.993 204 T CB 1.690 70.573 68.868 0.024 0.000 1.045 204 T HN 0.688 nan 8.240 nan 0.000 0.454 205 T N 1.303 115.871 114.554 0.022 0.000 2.841 205 T HA 0.626 4.977 4.350 0.000 0.000 0.285 205 T C 0.250 174.965 174.700 0.024 0.000 0.991 205 T CA -1.065 61.047 62.100 0.019 0.000 0.966 205 T CB 0.935 69.811 68.868 0.014 0.000 0.962 205 T HN 1.017 nan 8.240 nan 0.000 0.438 206 M N 2.293 121.907 119.600 0.022 0.000 2.250 206 M HA 0.772 5.252 4.480 0.000 0.000 0.344 206 M C -1.248 175.059 176.300 0.011 0.000 1.150 206 M CA -0.582 54.734 55.300 0.026 0.000 1.147 206 M CB 0.885 33.500 32.600 0.025 0.000 1.498 206 M HN 0.366 nan 8.290 nan 0.000 0.461 207 V N 2.064 121.983 119.914 0.009 0.000 2.789 207 V HA 0.463 4.583 4.120 0.000 0.000 0.311 207 V C -0.467 175.583 176.094 -0.073 0.000 1.073 207 V CA -0.979 61.308 62.300 -0.022 0.000 0.921 207 V CB 2.181 33.998 31.823 -0.010 0.000 1.009 207 V HN 0.844 nan 8.190 nan 0.000 0.426 208 K N 3.529 123.862 120.400 -0.112 0.000 2.234 208 K HA 0.590 4.911 4.320 0.000 0.000 0.277 208 K C -0.693 175.730 176.600 -0.295 0.000 1.038 208 K CA -0.534 55.635 56.287 -0.197 0.000 0.888 208 K CB 1.434 33.847 32.500 -0.144 0.000 1.091 208 K HN 0.521 nan 8.250 nan 0.000 0.467 209 K N 2.045 122.096 120.400 -0.583 0.000 2.395 209 K HA 0.398 4.718 4.320 0.000 0.000 0.247 209 K C -0.976 175.186 176.600 -0.731 0.000 0.973 209 K CA -0.911 54.979 56.287 -0.661 0.000 0.828 209 K CB 2.367 34.401 32.500 -0.777 0.000 1.272 209 K HN 0.307 nan 8.250 nan 0.000 0.439 210 K N 1.519 121.704 120.400 -0.357 0.000 2.427 210 K HA 0.487 4.807 4.320 0.000 0.000 0.252 210 K C -1.595 175.033 176.600 0.047 0.000 0.931 210 K CA -0.665 55.532 56.287 -0.149 0.000 0.793 210 K CB 1.852 34.298 32.500 -0.089 0.000 1.211 210 K HN 0.307 nan 8.250 nan 0.000 0.426 211 V N 2.933 122.976 119.914 0.214 0.000 2.876 211 V HA 0.481 4.602 4.120 0.000 0.000 0.312 211 V C -0.916 175.348 176.094 0.284 0.000 1.085 211 V CA -0.982 61.475 62.300 0.263 0.000 0.945 211 V CB 2.059 34.127 31.823 0.408 0.000 1.017 211 V HN 0.520 nan 8.190 nan 0.000 0.428 212 V N 3.807 123.807 119.914 0.145 0.000 2.448 212 V HA 0.559 4.679 4.120 0.000 0.000 0.295 212 V C -0.687 175.437 176.094 0.050 0.000 1.025 212 V CA -0.373 62.031 62.300 0.174 0.000 0.859 212 V CB 1.417 33.299 31.823 0.099 0.000 0.988 212 V HN 0.641 nan 8.190 nan 0.000 0.431 213 F N 3.346 123.311 119.950 0.025 0.000 2.410 213 F HA 0.765 5.292 4.527 0.000 0.000 0.324 213 F C 0.741 176.541 175.800 -0.001 0.000 1.093 213 F CA -0.640 57.351 58.000 -0.015 0.000 1.028 213 F CB 1.187 40.134 39.000 -0.089 0.000 1.309 213 F HN 0.673 nan 8.300 nan 0.000 0.499 214 C N -1.078 118.335 119.300 0.189 0.000 3.044 214 C HA 0.772 5.232 4.460 0.000 0.000 0.315 214 C C -2.842 172.221 174.990 0.123 0.000 1.320 214 C CA -2.708 56.370 59.018 0.100 0.000 1.582 214 C CB 1.507 29.288 27.740 0.070 0.000 2.039 214 C HN 0.471 nan 8.230 nan 0.000 0.466 215 P HA 0.104 nan 4.420 nan 0.000 0.269 215 P C 0.813 178.131 177.300 0.029 0.000 1.215 215 P CA 0.032 63.103 63.100 -0.049 0.000 0.780 215 P CB 0.628 32.238 31.700 -0.151 0.000 0.898 216 V N 3.420 123.303 119.914 -0.052 0.000 2.515 216 V HA -0.226 3.894 4.120 0.000 0.000 0.250 216 V C 2.115 178.083 176.094 -0.210 0.000 1.058 216 V CA 1.881 63.981 62.300 -0.334 0.000 1.064 216 V CB -0.794 30.790 31.823 -0.399 0.000 0.675 216 V HN 0.559 nan 8.190 nan 0.000 0.461 217 K N -0.234 120.086 120.400 -0.133 0.000 2.026 217 K HA -0.217 4.104 4.320 0.000 0.000 0.208 217 K C 2.046 178.617 176.600 -0.048 0.000 1.048 217 K CA 2.083 58.320 56.287 -0.084 0.000 0.929 217 K CB -0.231 32.221 32.500 -0.080 0.000 0.713 217 K HN 0.614 nan 8.250 nan 0.000 0.439 218 E N -0.313 119.862 120.200 -0.042 0.000 2.204 218 E HA -0.159 4.192 4.350 0.000 0.000 0.195 218 E C 1.772 178.381 176.600 0.016 0.000 0.990 218 E CA 0.839 57.227 56.400 -0.020 0.000 0.821 218 E CB 0.021 29.707 29.700 -0.023 0.000 0.750 218 E HN 0.429 nan 8.360 nan 0.000 0.477 219 A N 0.690 123.542 122.820 0.054 0.000 1.970 219 A HA -0.033 4.288 4.320 0.000 0.000 0.216 219 A C 2.053 179.789 177.584 0.253 0.000 1.170 219 A CA 0.575 52.725 52.037 0.188 0.000 0.645 219 A CB -0.202 18.962 19.000 0.273 0.000 0.816 219 A HN 0.111 nan 8.150 nan 0.000 0.447 220 L N -0.574 120.735 121.223 0.143 0.000 2.341 220 L HA 0.036 4.376 4.340 0.000 0.000 0.214 220 L C 0.243 177.185 176.870 0.120 0.000 1.115 220 L CA 0.478 55.408 54.840 0.151 0.000 0.820 220 L CB -0.147 41.930 42.059 0.031 0.000 0.944 220 L HN 0.356 nan 8.230 nan 0.000 0.452 221 E N 0.844 121.083 120.200 0.065 0.000 2.400 221 E HA 0.315 4.665 4.350 0.000 0.000 0.232 221 E C -0.927 175.660 176.600 -0.023 0.000 0.988 221 E CA -0.305 56.117 56.400 0.036 0.000 0.823 221 E CB 1.410 31.113 29.700 0.005 0.000 1.246 221 E HN -0.038 nan 8.360 nan 0.000 0.441 222 V N 1.497 121.373 119.914 -0.064 0.000 2.617 222 V HA 0.128 4.249 4.120 0.000 0.000 0.298 222 V C 0.154 175.973 176.094 -0.460 0.000 1.048 222 V CA -0.693 61.396 62.300 -0.351 0.000 0.964 222 V CB 1.748 33.151 31.823 -0.701 0.000 1.004 222 V HN 0.512 nan 8.190 nan 0.000 0.466 223 D N 2.345 122.491 120.400 -0.424 0.000 2.396 223 D HA 0.200 4.840 4.640 0.000 0.000 0.225 223 D C 0.073 176.185 176.300 -0.313 0.000 1.121 223 D CA -0.403 53.441 54.000 -0.260 0.000 0.853 223 D CB 0.708 41.430 40.800 -0.130 0.000 1.043 223 D HN 0.524 nan 8.370 nan 0.000 0.500 224 W N 2.593 123.923 121.300 0.050 0.000 3.377 224 W HA 0.081 4.741 4.660 0.000 0.000 0.277 224 W C 1.824 178.359 176.519 0.026 0.000 1.311 224 W CA -0.379 56.996 57.345 0.049 0.000 1.703 224 W CB 0.271 29.775 29.460 0.073 0.000 1.095 224 W HN 0.307 nan 8.180 nan 0.000 0.715 225 S N -0.998 114.786 115.700 0.140 0.000 2.441 225 S HA -0.034 4.436 4.470 0.000 0.000 0.224 225 S C 1.179 175.813 174.600 0.057 0.000 1.043 225 S CA -0.069 58.187 58.200 0.093 0.000 0.948 225 S CB -0.261 62.974 63.200 0.059 0.000 0.810 225 S HN 0.092 nan 8.310 nan 0.000 0.504 226 S N 1.314 117.025 115.700 0.018 0.000 2.550 226 S HA -0.057 4.413 4.470 0.000 0.000 0.285 226 S C 1.170 175.784 174.600 0.023 0.000 1.326 226 S CA -0.003 58.197 58.200 -0.001 0.000 1.037 226 S CB 0.611 63.784 63.200 -0.045 0.000 0.838 226 S HN 0.348 nan 8.310 nan 0.000 0.519 227 E N 2.190 122.401 120.200 0.017 0.000 2.152 227 E HA -0.008 4.342 4.350 0.000 0.000 0.192 227 E C 1.461 178.078 176.600 0.028 0.000 0.983 227 E CA 1.265 57.681 56.400 0.027 0.000 0.818 227 E CB 0.038 29.749 29.700 0.018 0.000 0.758 227 E HN 0.551 nan 8.360 nan 0.000 0.467 228 K N -0.506 119.899 120.400 0.009 0.000 2.439 228 K HA 0.114 4.434 4.320 0.000 0.000 0.197 228 K C 1.246 177.852 176.600 0.010 0.000 1.041 228 K CA 0.809 57.098 56.287 0.003 0.000 0.970 228 K CB 0.132 32.620 32.500 -0.020 0.000 0.773 228 K HN 0.168 nan 8.250 nan 0.000 0.479 229 A N 1.419 124.253 122.820 0.023 0.000 1.941 229 A HA -0.053 4.267 4.320 0.000 0.000 0.214 229 A C 1.723 179.464 177.584 0.261 0.000 1.368 229 A CA 0.619 52.702 52.037 0.077 0.000 0.651 229 A CB -0.358 18.610 19.000 -0.054 0.000 1.064 229 A HN 0.252 nan 8.150 nan 0.000 0.492 230 K N 0.393 120.933 120.400 0.234 0.000 2.228 230 K HA -0.061 4.259 4.320 0.000 0.000 0.205 230 K C 1.150 177.831 176.600 0.136 0.000 1.045 230 K CA 1.550 57.958 56.287 0.201 0.000 0.931 230 K CB -0.511 32.065 32.500 0.127 0.000 0.727 230 K HN 0.296 nan 8.250 nan 0.000 0.458 231 A N 0.263 123.149 122.820 0.111 0.000 2.734 231 A HA 0.572 4.893 4.320 0.000 0.000 0.279 231 A C 1.140 178.776 177.584 0.087 0.000 1.386 231 A CA 0.180 52.263 52.037 0.077 0.000 0.987 231 A CB -0.253 18.779 19.000 0.053 0.000 1.041 231 A HN 0.485 nan 8.150 nan 0.000 0.569 232 A N -1.487 121.410 122.820 0.128 0.000 2.458 232 A HA 0.173 4.493 4.320 0.000 0.000 0.152 232 A C 1.228 178.912 177.584 0.167 0.000 1.790 232 A CA 0.517 52.634 52.037 0.132 0.000 1.327 232 A CB -0.697 18.384 19.000 0.134 0.000 1.572 232 A HN 0.646 nan 8.150 nan 0.000 0.416 233 L N 0.262 121.616 121.223 0.218 0.000 2.189 233 L HA -0.199 4.142 4.340 0.000 0.000 0.214 233 L C 2.081 178.961 176.870 0.016 0.000 1.097 233 L CA 1.875 56.781 54.840 0.110 0.000 0.764 233 L CB -0.088 41.958 42.059 -0.021 0.000 0.900 233 L HN 0.222 nan 8.230 nan 0.000 0.436 234 K N 0.401 120.815 120.400 0.024 0.000 1.984 234 K HA -0.104 4.217 4.320 0.000 0.000 0.209 234 K C 1.924 178.534 176.600 0.017 0.000 1.046 234 K CA 1.561 57.848 56.287 -0.000 0.000 0.934 234 K CB -0.431 32.072 32.500 0.005 0.000 0.717 234 K HN 0.437 nan 8.250 nan 0.000 0.438 235 R N 1.118 121.641 120.500 0.039 0.000 2.328 235 R HA 0.046 4.386 4.340 0.000 0.000 0.200 235 R C 0.078 176.409 176.300 0.051 0.000 0.983 235 R CA 0.237 56.362 56.100 0.043 0.000 1.062 235 R CB -0.203 30.127 30.300 0.049 0.000 0.956 235 R HN 0.025 nan 8.270 nan 0.000 0.479 236 T N 1.230 115.818 114.554 0.057 0.000 2.743 236 T HA 0.033 4.383 4.350 0.000 0.000 0.293 236 T C 0.179 174.891 174.700 0.020 0.000 0.945 236 T CA -0.142 61.987 62.100 0.048 0.000 1.030 236 T CB 1.646 70.569 68.868 0.093 0.000 0.912 236 T HN 0.022 nan 8.240 nan 0.000 0.483 237 T N 2.451 116.984 114.554 -0.036 0.000 2.905 237 T HA -0.019 4.331 4.350 0.000 0.000 0.299 237 T C 1.675 176.300 174.700 -0.125 0.000 1.024 237 T CA 0.140 62.192 62.100 -0.080 0.000 1.151 237 T CB 0.159 68.956 68.868 -0.120 0.000 0.987 237 T HN 0.698 nan 8.240 nan 0.000 0.535 238 S N 2.862 118.544 115.700 -0.030 0.000 2.474 238 S HA -0.098 4.372 4.470 0.000 0.000 0.235 238 S C 1.372 175.893 174.600 -0.131 0.000 0.997 238 S CA 1.049 59.295 58.200 0.076 0.000 0.949 238 S CB -0.309 62.892 63.200 0.001 0.000 0.766 238 S HN 0.830 nan 8.310 nan 0.000 0.517 239 D N 0.724 120.942 120.400 -0.304 0.000 2.271 239 D HA -0.121 4.519 4.640 0.000 0.000 0.207 239 D C 1.326 177.218 176.300 -0.680 0.000 0.983 239 D CA 1.098 54.855 54.000 -0.406 0.000 0.878 239 D CB -0.385 40.251 40.800 -0.273 0.000 0.920 239 D HN 0.657 nan 8.370 nan 0.000 0.479 240 Y N -0.009 119.585 120.300 -1.177 0.000 2.163 240 Y HA -0.161 4.390 4.550 0.000 0.000 0.288 240 Y C 1.558 176.978 175.900 -0.800 0.000 1.136 240 Y CA 1.377 58.779 58.100 -1.163 0.000 1.147 240 Y CB -0.554 37.170 38.460 -1.227 0.000 0.987 240 Y HN -0.051 nan 8.280 nan 0.000 0.509 241 F N -0.810 118.856 119.950 -0.473 0.000 2.407 241 F HA -0.081 4.446 4.527 0.000 0.000 0.299 241 F C 2.072 177.561 175.800 -0.517 0.000 1.097 241 F CA 0.605 58.288 58.000 -0.527 0.000 1.422 241 F CB -0.624 38.133 39.000 -0.406 0.000 1.067 241 F HN 0.172 nan 8.300 nan 0.000 0.539 242 L N 0.136 121.139 121.223 -0.366 0.000 2.027 242 L HA -0.135 4.205 4.340 0.000 0.000 0.206 242 L C 2.200 178.793 176.870 -0.462 0.000 1.074 242 L CA 1.459 56.041 54.840 -0.429 0.000 0.745 242 L CB -0.988 40.836 42.059 -0.392 0.000 0.898 242 L HN 0.166 nan 8.230 nan 0.000 0.433 243 L N -0.420 120.554 121.223 -0.414 0.000 2.042 243 L HA -0.220 4.120 4.340 0.000 0.000 0.210 243 L C 2.487 179.132 176.870 -0.375 0.000 1.076 243 L CA 1.747 56.353 54.840 -0.389 0.000 0.749 243 L CB -0.967 40.936 42.059 -0.260 0.000 0.893 243 L HN 0.406 nan 8.230 nan 0.000 0.432 244 Q N -0.455 119.086 119.800 -0.431 0.000 1.985 244 Q HA -0.206 4.134 4.340 0.000 0.000 0.207 244 Q C 2.280 178.142 176.000 -0.230 0.000 0.996 244 Q CA 2.240 57.841 55.803 -0.337 0.000 0.851 244 Q CB -1.115 27.403 28.738 -0.367 0.000 0.921 244 Q HN 0.485 nan 8.270 nan 0.000 0.418 245 V N 1.684 121.447 119.914 -0.252 0.000 2.250 245 V HA -0.292 3.828 4.120 0.000 0.000 0.250 245 V C 2.557 178.582 176.094 -0.115 0.000 1.060 245 V CA 1.900 64.091 62.300 -0.181 0.000 1.030 245 V CB -0.779 30.885 31.823 -0.265 0.000 0.643 245 V HN 0.287 nan 8.190 nan 0.000 0.445 246 L N -1.121 119.967 121.223 -0.225 0.000 2.083 246 L HA -0.177 4.163 4.340 0.000 0.000 0.209 246 L C 2.410 179.258 176.870 -0.037 0.000 1.083 246 L CA 1.292 56.009 54.840 -0.205 0.000 0.752 246 L CB -0.485 41.251 42.059 -0.539 0.000 0.899 246 L HN 0.317 nan 8.230 nan 0.000 0.433 247 L N -0.223 120.959 121.223 -0.069 0.000 2.017 247 L HA -0.246 4.094 4.340 0.000 0.000 0.208 247 L C 2.727 179.619 176.870 0.038 0.000 1.073 247 L CA 1.184 56.029 54.840 0.009 0.000 0.745 247 L CB -0.400 41.638 42.059 -0.035 0.000 0.894 247 L HN 0.202 nan 8.230 nan 0.000 0.432 248 K N 0.299 120.706 120.400 0.012 0.000 2.032 248 K HA -0.247 4.073 4.320 0.000 0.000 0.209 248 K C 1.954 178.590 176.600 0.059 0.000 1.048 248 K CA 1.683 57.981 56.287 0.019 0.000 0.927 248 K CB -0.673 31.827 32.500 0.000 0.000 0.712 248 K HN 0.089 nan 8.250 nan 0.000 0.441 249 F N 1.234 121.150 119.950 -0.056 0.000 2.065 249 F HA -0.235 4.292 4.527 0.001 0.000 0.298 249 F C 2.422 178.208 175.800 -0.024 0.000 1.112 249 F CA 2.142 60.114 58.000 -0.046 0.000 1.212 249 F CB -0.266 38.691 39.000 -0.072 0.000 0.975 249 F HN 0.033 nan 8.300 nan 0.000 0.476 250 R N -0.556 120.105 120.500 0.268 0.000 2.170 250 R HA -0.157 4.183 4.340 0.000 0.000 0.242 250 R C 1.872 178.214 176.300 0.069 0.000 1.145 250 R CA 1.919 58.128 56.100 0.181 0.000 0.984 250 R CB -0.422 29.983 30.300 0.175 0.000 0.869 250 R HN 0.339 nan 8.270 nan 0.000 0.455 251 T N 0.272 114.847 114.554 0.035 0.000 2.706 251 T HA -0.064 4.286 4.350 0.000 0.000 0.255 251 T C 1.080 175.755 174.700 -0.043 0.000 1.048 251 T CA 1.264 63.366 62.100 0.004 0.000 1.153 251 T CB -0.382 68.488 68.868 0.004 0.000 0.865 251 T HN 0.236 nan 8.240 nan 0.000 0.414 252 D N 1.041 121.390 120.400 -0.084 0.000 2.116 252 D HA -0.033 4.608 4.640 0.000 0.000 0.193 252 D C 1.322 177.521 176.300 -0.169 0.000 0.998 252 D CA 1.264 55.188 54.000 -0.128 0.000 0.836 252 D CB 0.050 40.748 40.800 -0.170 0.000 0.951 252 D HN 0.163 nan 8.370 nan 0.000 0.449 253 K N -1.028 119.219 120.400 -0.254 0.000 2.526 253 K HA 0.550 4.871 4.320 0.000 0.000 0.256 253 K C 1.019 177.565 176.600 -0.090 0.000 1.035 253 K CA -0.233 55.910 56.287 -0.241 0.000 1.011 253 K CB 0.893 33.107 32.500 -0.477 0.000 1.343 253 K HN 0.052 nan 8.250 nan 0.000 0.510 254 G N 0.416 109.196 108.800 -0.034 0.000 3.774 254 G HA2 0.180 4.140 3.960 0.000 0.000 0.287 254 G HA3 0.180 4.140 3.960 0.000 0.000 0.287 254 G C -0.067 174.874 174.900 0.068 0.000 1.030 254 G CA -0.199 44.915 45.100 0.023 0.000 0.824 254 G HN 0.477 nan 8.290 nan 0.000 0.518 255 R N -1.195 119.370 120.500 0.108 0.000 2.741 255 R HA 0.458 4.798 4.340 0.000 0.000 0.274 255 R C -1.945 174.518 176.300 0.271 0.000 1.029 255 R CA -0.966 55.228 56.100 0.156 0.000 0.880 255 R CB 0.477 30.858 30.300 0.134 0.000 1.264 255 R HN -0.120 nan 8.270 nan 0.000 0.465 256 D N 0.669 121.188 120.400 0.198 0.000 2.387 256 D HA 0.366 5.006 4.640 0.000 0.000 0.251 256 D C -2.212 174.073 176.300 -0.025 0.000 1.141 256 D CA -1.562 52.508 54.000 0.116 0.000 0.987 256 D CB 0.677 41.517 40.800 0.068 0.000 1.116 256 D HN 0.237 nan 8.370 nan 0.000 0.491 257 P HA 0.054 nan 4.420 nan 0.000 0.269 257 P C -0.650 176.477 177.300 -0.289 0.000 1.217 257 P CA 0.157 62.802 63.100 -0.758 0.000 0.783 257 P CB 0.573 31.231 31.700 -1.736 0.000 0.898 258 S N -0.212 115.539 115.700 0.086 0.000 2.541 258 S HA 0.339 4.809 4.470 0.000 0.000 0.280 258 S C 1.190 176.098 174.600 0.514 0.000 1.112 258 S CA -0.083 58.306 58.200 0.314 0.000 0.925 258 S CB 0.804 64.123 63.200 0.199 0.000 1.067 258 S HN 0.425 nan 8.310 nan 0.000 0.479 259 S N 2.696 118.639 115.700 0.405 0.000 2.382 259 S HA -0.113 4.358 4.470 0.000 0.000 0.228 259 S C 0.937 175.651 174.600 0.190 0.000 1.027 259 S CA 1.635 59.986 58.200 0.253 0.000 0.991 259 S CB -0.780 62.508 63.200 0.147 0.000 0.823 259 S HN 0.772 nan 8.310 nan 0.000 0.469 260 D N 2.015 122.513 120.400 0.165 0.000 2.315 260 D HA -0.031 4.609 4.640 0.000 0.000 0.211 260 D C 1.165 177.546 176.300 0.134 0.000 0.977 260 D CA 1.684 55.757 54.000 0.122 0.000 0.894 260 D CB -0.343 40.520 40.800 0.104 0.000 0.910 260 D HN 0.779 nan 8.370 nan 0.000 0.490 261 T N -3.856 110.811 114.554 0.187 0.000 3.748 261 T HA 0.115 4.466 4.350 0.000 0.000 0.281 261 T C 0.900 175.736 174.700 0.228 0.000 0.977 261 T CA -0.761 61.448 62.100 0.182 0.000 1.056 261 T CB -0.672 68.299 68.868 0.172 0.000 1.138 261 T HN 0.018 nan 8.240 nan 0.000 0.498 262 Y N 2.798 123.140 120.300 0.070 0.000 2.014 262 Y HA -0.244 4.306 4.550 0.000 0.000 0.270 262 Y C 2.147 178.047 175.900 0.001 0.000 1.145 262 Y CA 2.312 60.380 58.100 -0.052 0.000 1.106 262 Y CB -0.126 38.186 38.460 -0.246 0.000 0.968 262 Y HN 0.343 nan 8.280 nan 0.000 0.484 263 E N 0.211 120.550 120.200 0.231 0.000 2.065 263 E HA -0.269 4.082 4.350 0.000 0.000 0.201 263 E C 1.936 178.566 176.600 0.050 0.000 1.016 263 E CA 2.110 58.586 56.400 0.128 0.000 0.818 263 E CB -0.260 29.512 29.700 0.121 0.000 0.749 263 E HN 0.561 nan 8.360 nan 0.000 0.453 264 E N 0.563 120.812 120.200 0.082 0.000 2.049 264 E HA -0.196 4.154 4.350 0.000 0.000 0.198 264 E C 1.804 178.470 176.600 0.110 0.000 1.007 264 E CA 1.664 58.115 56.400 0.085 0.000 0.809 264 E CB -0.236 29.523 29.700 0.099 0.000 0.749 264 E HN 0.260 nan 8.360 nan 0.000 0.450 265 D N -0.289 120.205 120.400 0.156 0.000 2.117 265 D HA -0.064 4.576 4.640 0.000 0.000 0.198 265 D C 1.983 178.348 176.300 0.107 0.000 0.982 265 D CA 1.115 55.254 54.000 0.233 0.000 0.828 265 D CB -0.389 40.560 40.800 0.247 0.000 0.967 265 D HN 0.005 nan 8.370 nan 0.000 0.464 266 S N 0.460 116.121 115.700 -0.066 0.000 2.359 266 S HA -0.201 4.270 4.470 0.000 0.000 0.224 266 S C 1.840 176.387 174.600 -0.089 0.000 1.035 266 S CA 1.144 59.214 58.200 -0.217 0.000 1.018 266 S CB -0.228 62.678 63.200 -0.489 0.000 0.876 266 S HN 0.365 nan 8.310 nan 0.000 0.448 267 E N 0.703 120.886 120.200 -0.028 0.000 2.038 267 E HA -0.204 4.146 4.350 0.000 0.000 0.195 267 E C 2.147 178.774 176.600 0.045 0.000 1.000 267 E CA 1.286 57.690 56.400 0.007 0.000 0.803 267 E CB -0.207 29.505 29.700 0.020 0.000 0.750 267 E HN 0.336 nan 8.360 nan 0.000 0.448 268 L N 1.093 122.368 121.223 0.087 0.000 2.083 268 L HA -0.158 4.182 4.340 0.000 0.000 0.209 268 L C 2.123 179.098 176.870 0.175 0.000 1.083 268 L CA 1.463 56.377 54.840 0.124 0.000 0.752 268 L CB -0.501 41.655 42.059 0.161 0.000 0.899 268 L HN 0.225 nan 8.230 nan 0.000 0.433 269 L N -1.183 120.156 121.223 0.194 0.000 1.970 269 L HA -0.268 4.072 4.340 0.000 0.000 0.212 269 L C 2.590 179.625 176.870 0.276 0.000 1.071 269 L CA 1.674 56.648 54.840 0.224 0.000 0.751 269 L CB -0.626 41.486 42.059 0.088 0.000 0.889 269 L HN 0.288 nan 8.230 nan 0.000 0.432 270 L N -0.685 120.654 121.223 0.193 0.000 2.081 270 L HA -0.280 4.060 4.340 0.000 0.000 0.212 270 L C 2.703 179.652 176.870 0.132 0.000 1.080 270 L CA 1.044 56.013 54.840 0.214 0.000 0.754 270 L CB -0.380 41.732 42.059 0.088 0.000 0.893 270 L HN 0.348 nan 8.230 nan 0.000 0.433 271 Q N 0.500 120.355 119.800 0.091 0.000 2.020 271 Q HA -0.171 4.170 4.340 0.000 0.000 0.202 271 Q C 2.088 178.113 176.000 0.043 0.000 0.982 271 Q CA 1.790 57.625 55.803 0.052 0.000 0.838 271 Q CB -0.281 28.481 28.738 0.041 0.000 0.899 271 Q HN 0.473 nan 8.270 nan 0.000 0.423 272 I N 0.079 120.689 120.570 0.067 0.000 2.335 272 I HA -0.305 3.865 4.170 0.000 0.000 0.251 272 I C 2.562 178.676 176.117 -0.004 0.000 1.129 272 I CA 1.227 62.551 61.300 0.040 0.000 1.402 272 I CB -0.380 37.671 38.000 0.085 0.000 1.069 272 I HN 0.250 nan 8.210 nan 0.000 0.424 273 R N 1.213 121.714 120.500 0.001 0.000 2.073 273 R HA -0.178 4.162 4.340 0.000 0.000 0.234 273 R C 2.100 178.348 176.300 -0.086 0.000 1.134 273 R CA 1.733 57.772 56.100 -0.101 0.000 0.952 273 R CB -0.164 30.066 30.300 -0.116 0.000 0.850 273 R HN 0.431 nan 8.270 nan 0.000 0.433 274 N N 0.946 119.623 118.700 -0.039 0.000 2.058 274 N HA -0.156 4.584 4.740 0.000 0.000 0.191 274 N C 1.316 176.799 175.510 -0.044 0.000 1.037 274 N CA 1.754 54.777 53.050 -0.044 0.000 0.848 274 N CB -0.567 37.907 38.487 -0.021 0.000 1.021 274 N HN 0.256 nan 8.380 nan 0.000 0.422 275 D N 0.919 121.302 120.400 -0.029 0.000 2.108 275 D HA -0.120 4.521 4.640 0.000 0.000 0.190 275 D C 2.204 178.486 176.300 -0.031 0.000 0.995 275 D CA 0.985 54.971 54.000 -0.025 0.000 0.834 275 D CB -0.533 40.257 40.800 -0.017 0.000 0.967 275 D HN -0.032 nan 8.370 nan 0.000 0.446 276 V N 0.522 120.413 119.914 -0.039 0.000 2.231 276 V HA -0.248 3.872 4.120 0.000 0.000 0.248 276 V C 2.563 178.633 176.094 -0.040 0.000 1.054 276 V CA 1.474 63.751 62.300 -0.038 0.000 1.015 276 V CB -0.661 31.127 31.823 -0.058 0.000 0.638 276 V HN 0.224 nan 8.190 nan 0.000 0.444 277 L N -0.207 120.968 121.223 -0.080 0.000 2.131 277 L HA -0.173 4.167 4.340 0.000 0.000 0.210 277 L C 2.055 178.870 176.870 -0.093 0.000 1.092 277 L CA 1.291 56.060 54.840 -0.119 0.000 0.759 277 L CB -0.567 41.369 42.059 -0.206 0.000 0.903 277 L HN 0.346 nan 8.230 nan 0.000 0.435 278 D N -1.054 119.306 120.400 -0.067 0.000 2.378 278 D HA -0.055 4.585 4.640 0.000 0.000 0.227 278 D C 1.890 178.178 176.300 -0.021 0.000 1.012 278 D CA 0.528 54.499 54.000 -0.048 0.000 0.905 278 D CB 0.375 41.151 40.800 -0.039 0.000 0.895 278 D HN 0.249 nan 8.370 nan 0.000 0.532 279 S N -0.440 115.257 115.700 -0.006 0.000 2.517 279 S HA 0.044 4.515 4.470 0.000 0.000 0.228 279 S C 1.778 176.416 174.600 0.063 0.000 1.060 279 S CA -0.232 57.982 58.200 0.023 0.000 0.937 279 S CB 0.278 63.491 63.200 0.022 0.000 0.840 279 S HN 0.066 nan 8.310 nan 0.000 0.546 280 L N 1.824 123.103 121.223 0.093 0.000 2.349 280 L HA 0.088 4.429 4.340 0.000 0.000 0.220 280 L C 1.590 178.576 176.870 0.192 0.000 1.130 280 L CA 1.411 56.385 54.840 0.223 0.000 0.791 280 L CB -1.080 41.153 42.059 0.290 0.000 0.918 280 L HN 0.582 nan 8.230 nan 0.000 0.444 281 G N -0.640 108.196 108.800 0.060 0.000 2.165 281 G HA2 -0.225 3.735 3.960 0.000 0.000 0.226 281 G HA3 -0.225 3.735 3.960 0.000 0.000 0.226 281 G C 0.037 174.909 174.900 -0.046 0.000 1.035 281 G CA 0.095 45.213 45.100 0.030 0.000 0.744 281 G HN 0.268 nan 8.290 nan 0.000 0.501 282 I N 0.398 120.883 120.570 -0.142 0.000 2.828 282 I HA 0.559 4.730 4.170 0.000 0.000 0.302 282 I C 0.819 176.787 176.117 -0.248 0.000 1.101 282 I CA -0.914 60.228 61.300 -0.263 0.000 1.031 282 I CB 2.193 39.885 38.000 -0.513 0.000 1.231 282 I HN 0.281 nan 8.210 nan 0.000 0.427 283 S N 3.657 119.210 115.700 -0.246 0.000 2.576 283 S HA 0.263 4.733 4.470 0.000 0.000 0.276 283 S C -1.669 172.779 174.600 -0.254 0.000 1.339 283 S CA -0.894 57.184 58.200 -0.202 0.000 1.039 283 S CB 0.738 63.840 63.200 -0.164 0.000 0.902 283 S HN 0.550 nan 8.310 nan 0.000 0.516 284 P HA -0.039 nan 4.420 nan 0.000 0.230 284 P C 0.287 177.468 177.300 -0.198 0.000 1.158 284 P CA 0.741 63.720 63.100 -0.200 0.000 0.769 284 P CB -0.025 31.600 31.700 -0.124 0.000 0.807 285 D N 0.207 120.501 120.400 -0.175 0.000 2.149 285 D HA -0.131 4.509 4.640 0.000 0.000 0.198 285 D C 1.930 178.117 176.300 -0.189 0.000 0.990 285 D CA 0.762 54.675 54.000 -0.145 0.000 0.839 285 D CB -0.891 39.835 40.800 -0.123 0.000 0.948 285 D HN 0.088 nan 8.370 nan 0.000 0.460 286 L N -0.325 120.721 121.223 -0.295 0.000 2.197 286 L HA -0.128 4.212 4.340 0.000 0.000 0.215 286 L C 0.850 177.543 176.870 -0.295 0.000 1.095 286 L CA 0.972 55.591 54.840 -0.368 0.000 0.764 286 L CB -0.202 41.439 42.059 -0.696 0.000 0.897 286 L HN 0.046 nan 8.230 nan 0.000 0.436 287 L N 1.994 123.049 121.223 -0.280 0.000 2.384 287 L HA 0.444 4.785 4.340 0.000 0.000 0.261 287 L C -2.253 174.557 176.870 -0.101 0.000 1.024 287 L CA -2.215 52.479 54.840 -0.242 0.000 0.899 287 L CB 0.577 42.379 42.059 -0.429 0.000 1.243 287 L HN -0.186 nan 8.230 nan 0.000 0.449 288 P HA -0.112 nan 4.420 nan 0.000 0.261 288 P C 0.341 177.797 177.300 0.261 0.000 1.165 288 P CA 0.304 63.459 63.100 0.092 0.000 0.759 288 P CB 0.445 32.200 31.700 0.091 0.000 0.772 289 E N 2.436 122.750 120.200 0.191 0.000 2.267 289 E HA -0.244 4.106 4.350 0.000 0.000 0.197 289 E C 0.555 177.169 176.600 0.022 0.000 0.998 289 E CA 1.638 58.156 56.400 0.197 0.000 0.830 289 E CB -0.679 29.063 29.700 0.070 0.000 0.751 289 E HN 0.534 nan 8.360 nan 0.000 0.491 290 D N 0.817 121.241 120.400 0.040 0.000 2.363 290 D HA -0.144 4.496 4.640 0.000 0.000 0.226 290 D C 1.677 177.913 176.300 -0.106 0.000 1.020 290 D CA 0.321 54.279 54.000 -0.070 0.000 0.892 290 D CB -0.608 40.198 40.800 0.009 0.000 0.900 290 D HN 0.494 nan 8.370 nan 0.000 0.531 291 F N 0.978 120.921 119.950 -0.011 0.000 2.307 291 F HA -0.164 4.364 4.527 0.000 0.000 0.301 291 F C 1.824 177.626 175.800 0.003 0.000 1.076 291 F CA 0.756 58.766 58.000 0.017 0.000 1.383 291 F CB -0.883 38.091 39.000 -0.044 0.000 1.055 291 F HN 0.047 nan 8.300 nan 0.000 0.526 292 V N -1.183 118.110 119.914 -1.036 0.000 3.305 292 V HA 0.032 4.152 4.120 0.000 0.000 0.269 292 V C 2.188 178.108 176.094 -0.290 0.000 1.157 292 V CA 1.183 63.030 62.300 -0.756 0.000 1.157 292 V CB -1.048 30.267 31.823 -0.847 0.000 0.772 292 V HN 0.396 nan 8.190 nan 0.000 0.498 293 R N -0.515 119.757 120.500 -0.381 0.000 2.173 293 R HA 0.201 4.542 4.340 0.000 0.000 0.208 293 R C 0.201 176.276 176.300 -0.376 0.000 1.035 293 R CA 0.867 56.674 56.100 -0.488 0.000 1.004 293 R CB 0.053 29.795 30.300 -0.930 0.000 0.917 293 R HN 0.710 nan 8.270 nan 0.000 0.462 294 Y N -0.763 119.693 120.300 0.260 0.000 2.553 294 Y HA 0.243 4.794 4.550 0.001 0.000 0.369 294 Y C 0.049 176.266 175.900 0.528 0.000 0.964 294 Y CA -1.168 57.189 58.100 0.429 0.000 1.156 294 Y CB 0.746 39.419 38.460 0.355 0.000 1.218 294 Y HN 0.098 nan 8.280 nan 0.000 0.630 295 C N -2.385 117.276 119.300 0.603 0.000 3.724 295 C HA 0.520 4.981 4.460 0.000 0.000 0.325 295 C C -0.632 174.591 174.990 0.388 0.000 2.763 295 C CA -0.786 58.532 59.018 0.501 0.000 1.574 295 C CB -1.850 26.076 27.740 0.309 0.000 3.199 295 C HN 0.427 nan 8.230 nan 0.000 0.384 296 F N 2.399 122.460 119.950 0.185 0.000 2.523 296 F HA 0.731 5.259 4.527 0.000 0.000 0.329 296 F C 1.208 177.078 175.800 0.116 0.000 1.061 296 F CA 0.736 58.808 58.000 0.120 0.000 0.967 296 F CB 1.952 41.019 39.000 0.112 0.000 1.218 296 F HN 0.518 nan 8.300 nan 0.000 0.480 297 S N -0.058 115.788 115.700 0.243 0.000 3.410 297 S HA -0.264 4.206 4.470 0.000 0.000 0.640 297 S C -0.930 173.734 174.600 0.106 0.000 2.552 297 S CA -0.199 58.095 58.200 0.158 0.000 2.728 297 S CB -0.611 62.684 63.200 0.158 0.000 0.329 297 S HN 0.719 nan 8.310 nan 0.000 1.792 298 E N 0.580 120.818 120.200 0.064 0.000 2.092 298 E HA 0.393 4.744 4.350 0.000 0.000 0.271 298 E C -0.660 175.946 176.600 0.010 0.000 0.919 298 E CA -0.193 56.224 56.400 0.029 0.000 0.760 298 E CB 0.912 30.622 29.700 0.016 0.000 1.106 298 E HN 0.359 nan 8.360 nan 0.000 0.408 299 M N 2.523 122.112 119.600 -0.017 0.000 2.108 299 M HA 0.212 4.692 4.480 0.000 0.000 0.354 299 M C 1.105 177.401 176.300 -0.007 0.000 1.229 299 M CA -0.195 55.077 55.300 -0.048 0.000 1.081 299 M CB 1.391 33.896 32.600 -0.159 0.000 1.606 299 M HN 0.676 nan 8.290 nan 0.000 0.467 300 A N 5.687 128.514 122.820 0.012 0.000 1.873 300 A HA -0.099 4.221 4.320 0.000 0.000 0.218 300 A C -0.600 177.009 177.584 0.042 0.000 1.193 300 A CA 1.752 53.812 52.037 0.039 0.000 0.629 300 A CB -1.796 17.235 19.000 0.052 0.000 0.826 300 A HN 0.655 nan 8.150 nan 0.000 0.447 301 P HA -0.107 nan 4.420 nan 0.000 0.218 301 P C 1.526 178.871 177.300 0.075 0.000 1.148 301 P CA 1.432 64.565 63.100 0.056 0.000 0.822 301 P CB -0.127 31.615 31.700 0.071 0.000 0.784 302 V N -0.804 119.164 119.914 0.091 0.000 2.270 302 V HA -0.263 3.857 4.120 0.000 0.000 0.245 302 V C 2.538 178.670 176.094 0.063 0.000 1.043 302 V CA 1.957 64.347 62.300 0.150 0.000 1.014 302 V CB -1.620 30.293 31.823 0.149 0.000 0.645 302 V HN 0.198 nan 8.190 nan 0.000 0.447 303 C N 0.670 119.989 119.300 0.032 0.000 2.398 303 C HA -0.186 4.274 4.460 0.000 0.000 0.276 303 C C 3.161 178.153 174.990 0.004 0.000 1.222 303 C CA 0.985 60.007 59.018 0.006 0.000 1.746 303 C CB -1.493 26.255 27.740 0.013 0.000 2.039 303 C HN 0.642 nan 8.230 nan 0.000 0.470 304 A N 0.281 123.111 122.820 0.018 0.000 1.873 304 A HA -0.145 4.175 4.320 0.000 0.000 0.218 304 A C 2.313 179.869 177.584 -0.047 0.000 1.193 304 A CA 2.509 54.548 52.037 0.003 0.000 0.629 304 A CB -0.970 18.035 19.000 0.009 0.000 0.826 304 A HN 0.364 nan 8.150 nan 0.000 0.447 305 V N -0.379 119.480 119.914 -0.092 0.000 2.220 305 V HA -0.276 3.844 4.120 0.000 0.000 0.246 305 V C 2.605 178.598 176.094 -0.167 0.000 1.049 305 V CA 2.205 64.374 62.300 -0.218 0.000 1.003 305 V CB -1.016 30.489 31.823 -0.530 0.000 0.634 305 V HN 0.384 nan 8.190 nan 0.000 0.444 306 V N 0.813 120.665 119.914 -0.103 0.000 2.282 306 V HA -0.249 3.871 4.120 0.000 0.000 0.249 306 V C 2.622 178.705 176.094 -0.018 0.000 1.057 306 V CA 2.361 64.677 62.300 0.027 0.000 1.032 306 V CB -1.637 30.212 31.823 0.042 0.000 0.645 306 V HN 0.642 nan 8.190 nan 0.000 0.447 307 G N 0.083 108.854 108.800 -0.047 0.000 2.480 307 G HA2 -0.207 3.753 3.960 0.000 0.000 0.216 307 G HA3 -0.207 3.753 3.960 0.000 0.000 0.216 307 G C 1.668 176.520 174.900 -0.080 0.000 1.200 307 G CA 1.063 46.125 45.100 -0.063 0.000 0.782 307 G HN 0.607 nan 8.290 nan 0.000 0.554 308 G N 0.830 109.587 108.800 -0.073 0.000 2.469 308 G HA2 -0.211 3.750 3.960 0.000 0.000 0.219 308 G HA3 -0.211 3.750 3.960 0.000 0.000 0.219 308 G C 1.680 176.511 174.900 -0.115 0.000 1.150 308 G CA 0.993 46.043 45.100 -0.083 0.000 0.763 308 G HN 0.320 nan 8.290 nan 0.000 0.561 309 I N 0.372 120.862 120.570 -0.132 0.000 2.142 309 I HA -0.078 4.092 4.170 0.000 0.000 0.240 309 I C 2.659 178.673 176.117 -0.173 0.000 1.078 309 I CA 0.756 61.939 61.300 -0.194 0.000 1.343 309 I CB -1.114 36.676 38.000 -0.350 0.000 1.046 309 I HN 0.151 nan 8.210 nan 0.000 0.405 310 L N 1.639 122.785 121.223 -0.128 0.000 1.989 310 L HA -0.137 4.203 4.340 0.000 0.000 0.211 310 L C 2.546 179.249 176.870 -0.278 0.000 1.071 310 L CA 2.366 57.110 54.840 -0.160 0.000 0.749 310 L CB -1.163 40.815 42.059 -0.135 0.000 0.890 310 L HN 0.216 nan 8.230 nan 0.000 0.431 311 A N -1.253 121.424 122.820 -0.238 0.000 2.024 311 A HA -0.265 4.056 4.320 0.000 0.000 0.220 311 A C 2.237 179.659 177.584 -0.270 0.000 1.164 311 A CA 1.729 53.606 52.037 -0.266 0.000 0.643 311 A CB -0.612 18.284 19.000 -0.173 0.000 0.806 311 A HN 0.611 nan 8.150 nan 0.000 0.451 312 Q N -0.255 119.414 119.800 -0.217 0.000 2.187 312 Q HA -0.078 4.262 4.340 0.000 0.000 0.199 312 Q C 1.743 177.582 176.000 -0.269 0.000 0.957 312 Q CA 1.471 57.156 55.803 -0.198 0.000 0.857 312 Q CB -0.160 28.498 28.738 -0.132 0.000 0.929 312 Q HN 0.592 nan 8.270 nan 0.000 0.453 313 E N 0.017 120.037 120.200 -0.299 0.000 2.106 313 E HA -0.088 4.262 4.350 0.000 0.000 0.192 313 E C 1.984 178.380 176.600 -0.341 0.000 0.984 313 E CA 0.814 57.046 56.400 -0.281 0.000 0.806 313 E CB -0.109 29.506 29.700 -0.141 0.000 0.750 313 E HN 0.478 nan 8.360 nan 0.000 0.458 314 I N 0.563 120.730 120.570 -0.671 0.000 2.226 314 I HA -0.236 3.934 4.170 0.000 0.000 0.245 314 I C 2.325 178.177 176.117 -0.442 0.000 1.100 314 I CA 0.751 61.511 61.300 -0.900 0.000 1.374 314 I CB -0.244 37.163 38.000 -0.989 0.000 1.057 314 I HN -0.061 nan 8.210 nan 0.000 0.413 315 V N 0.923 120.601 119.914 -0.394 0.000 2.343 315 V HA -0.269 3.851 4.120 0.000 0.000 0.247 315 V C 2.383 178.263 176.094 -0.357 0.000 1.051 315 V CA 1.731 63.799 62.300 -0.387 0.000 1.036 315 V CB -0.794 30.760 31.823 -0.449 0.000 0.654 315 V HN 0.396 nan 8.190 nan 0.000 0.451 316 K N 0.579 120.800 120.400 -0.298 0.000 2.057 316 K HA -0.106 4.215 4.320 0.000 0.000 0.207 316 K C 2.323 178.845 176.600 -0.130 0.000 1.049 316 K CA 1.504 57.653 56.287 -0.229 0.000 0.931 316 K CB -0.413 31.949 32.500 -0.229 0.000 0.714 316 K HN 0.480 nan 8.250 nan 0.000 0.440 317 A N 1.307 124.052 122.820 -0.126 0.000 1.969 317 A HA -0.081 4.239 4.320 0.000 0.000 0.218 317 A C 2.105 179.697 177.584 0.013 0.000 1.169 317 A CA 1.104 53.095 52.037 -0.076 0.000 0.635 317 A CB -0.431 18.510 19.000 -0.097 0.000 0.810 317 A HN 0.136 nan 8.150 nan 0.000 0.445 318 L N 0.070 121.245 121.223 -0.080 0.000 2.131 318 L HA -0.089 4.251 4.340 0.000 0.000 0.206 318 L C 2.733 179.543 176.870 -0.101 0.000 1.087 318 L CA 1.405 56.195 54.840 -0.084 0.000 0.767 318 L CB -0.203 41.772 42.059 -0.141 0.000 0.917 318 L HN 0.547 nan 8.230 nan 0.000 0.441 319 S N -1.498 114.101 115.700 -0.169 0.000 2.558 319 S HA -0.061 4.409 4.470 0.000 0.000 0.217 319 S C 0.944 175.496 174.600 -0.080 0.000 0.975 319 S CA -0.233 57.857 58.200 -0.184 0.000 0.912 319 S CB -0.068 62.918 63.200 -0.356 0.000 0.776 319 S HN 0.452 nan 8.310 nan 0.000 0.526 320 Q N 0.202 120.000 119.800 -0.003 0.000 2.457 320 Q HA -0.194 4.146 4.340 0.000 0.000 0.283 320 Q C -0.200 175.848 176.000 0.079 0.000 1.234 320 Q CA 0.605 56.452 55.803 0.074 0.000 0.877 320 Q CB -1.176 27.580 28.738 0.030 0.000 1.250 320 Q HN 0.645 nan 8.270 nan 0.000 0.481 321 R N 1.273 121.790 120.500 0.027 0.000 2.561 321 R HA 0.334 4.675 4.340 0.000 0.000 0.297 321 R C -1.199 175.090 176.300 -0.017 0.000 0.969 321 R CA -0.342 55.786 56.100 0.046 0.000 0.879 321 R CB 1.088 31.393 30.300 0.008 0.000 1.178 321 R HN 0.146 nan 8.270 nan 0.000 0.445 322 D N 2.124 122.530 120.400 0.010 0.000 10.730 322 D HA -0.107 4.533 4.640 0.000 0.000 0.336 322 D C -2.691 173.192 176.300 -0.695 0.000 3.136 322 D CA 0.124 54.023 54.000 -0.167 0.000 2.711 322 D CB -0.239 40.505 40.800 -0.094 0.000 1.218 322 D HN 0.388 nan 8.370 nan 0.000 0.943 323 P HA 0.250 nan 4.420 nan 0.000 0.271 323 P C -2.523 174.526 177.300 -0.419 0.000 1.233 323 P CA -0.902 61.654 63.100 -0.907 0.000 0.764 323 P CB 0.203 31.725 31.700 -0.296 0.000 0.825 324 P HA 0.204 nan 4.420 nan 0.000 0.277 324 P C -0.450 176.857 177.300 0.011 0.000 1.240 324 P CA -0.176 62.819 63.100 -0.175 0.000 0.798 324 P CB 0.251 31.934 31.700 -0.029 0.000 0.979 325 H N 0.887 119.970 119.070 0.023 0.000 2.944 325 H HA 0.129 4.685 4.556 0.001 0.000 0.278 325 H C 0.473 175.826 175.328 0.042 0.000 1.083 325 H CA -0.353 55.709 56.048 0.025 0.000 1.479 325 H CB 0.043 29.811 29.762 0.009 0.000 1.486 325 H HN 0.233 nan 8.280 nan 0.000 0.493 326 N N 3.326 122.063 118.700 0.061 0.000 2.462 326 N HA -0.023 4.717 4.740 0.000 0.000 0.242 326 N C -0.280 175.217 175.510 -0.022 0.000 1.010 326 N CA -0.359 52.578 53.050 -0.189 0.000 0.939 326 N CB 0.444 38.686 38.487 -0.410 0.000 1.127 326 N HN 0.783 nan 8.380 nan 0.000 0.509 327 N N 2.893 121.639 118.700 0.076 0.000 2.036 327 N HA 0.082 4.823 4.740 0.000 0.000 0.228 327 N C -0.856 174.664 175.510 0.018 0.000 1.368 327 N CA -0.111 52.923 53.050 -0.026 0.000 0.846 327 N CB -0.012 38.391 38.487 -0.140 0.000 1.145 327 N HN 0.155 nan 8.380 nan 0.000 0.502 328 F N 0.806 120.859 119.950 0.171 0.000 2.522 328 F HA 0.611 5.138 4.527 0.000 0.000 0.324 328 F C -1.084 174.763 175.800 0.079 0.000 1.077 328 F CA -1.283 56.798 58.000 0.134 0.000 0.944 328 F CB 2.052 41.122 39.000 0.117 0.000 1.175 328 F HN -0.135 nan 8.300 nan 0.000 0.468 329 F N 4.512 124.472 119.950 0.016 0.000 2.539 329 F HA 0.602 5.129 4.527 0.000 0.000 0.328 329 F C -2.055 173.687 175.800 -0.096 0.000 1.148 329 F CA -1.555 56.453 58.000 0.014 0.000 0.940 329 F CB 0.744 39.803 39.000 0.099 0.000 1.194 329 F HN 0.217 nan 8.300 nan 0.000 0.438 330 F N 7.376 127.122 119.950 -0.340 0.000 2.426 330 F HA 0.460 4.987 4.527 0.000 0.000 0.348 330 F C -0.941 174.600 175.800 -0.432 0.000 1.124 330 F CA -0.919 56.917 58.000 -0.273 0.000 1.008 330 F CB 1.479 40.495 39.000 0.027 0.000 1.139 330 F HN 0.382 nan 8.300 nan 0.000 0.452 331 F N 3.344 123.125 119.950 -0.282 0.000 2.458 331 F HA 0.454 4.982 4.527 0.000 0.000 0.336 331 F C -0.835 175.006 175.800 0.067 0.000 1.114 331 F CA -1.160 56.760 58.000 -0.135 0.000 0.987 331 F CB 1.199 40.138 39.000 -0.101 0.000 1.130 331 F HN 0.416 nan 8.300 nan 0.000 0.458 332 D N 3.754 123.692 120.400 -0.770 0.000 2.440 332 D HA 0.302 4.942 4.640 0.000 0.000 0.252 332 D C 1.018 176.705 176.300 -1.022 0.000 1.180 332 D CA -0.203 53.302 54.000 -0.826 0.000 0.894 332 D CB 1.276 41.863 40.800 -0.356 0.000 1.111 332 D HN 0.689 nan 8.370 nan 0.000 0.544 333 G N 3.158 111.377 108.800 -0.968 0.000 2.462 333 G HA2 -0.252 3.708 3.960 0.000 0.000 0.220 333 G HA3 -0.252 3.708 3.960 0.000 0.000 0.220 333 G C 1.356 176.108 174.900 -0.247 0.000 1.121 333 G CA 0.537 45.364 45.100 -0.455 0.000 0.758 333 G HN 0.431 nan 8.290 nan 0.000 0.559 334 M N 0.484 119.847 119.600 -0.395 0.000 2.084 334 M HA -0.019 4.461 4.480 0.000 0.000 0.259 334 M C 2.355 178.474 176.300 -0.302 0.000 1.072 334 M CA 1.583 56.597 55.300 -0.477 0.000 1.107 334 M CB -0.791 31.437 32.600 -0.620 0.000 1.299 334 M HN 0.187 nan 8.290 nan 0.000 0.413 335 K N -0.947 119.299 120.400 -0.257 0.000 2.400 335 K HA 0.192 4.512 4.320 0.000 0.000 0.194 335 K C 0.751 177.291 176.600 -0.100 0.000 1.033 335 K CA 0.541 56.738 56.287 -0.149 0.000 1.021 335 K CB 0.125 32.563 32.500 -0.103 0.000 0.808 335 K HN 0.606 nan 8.250 nan 0.000 0.505 336 G N 2.519 111.230 108.800 -0.148 0.000 2.256 336 G HA2 -0.207 3.754 3.960 0.000 0.000 0.272 336 G HA3 -0.207 3.754 3.960 0.000 0.000 0.272 336 G C -0.674 174.266 174.900 0.066 0.000 1.076 336 G CA -0.297 44.791 45.100 -0.020 0.000 0.882 336 G HN 0.235 nan 8.290 nan 0.000 0.497 337 N N 0.053 118.748 118.700 -0.008 0.000 2.362 337 N HA 0.631 5.372 4.740 0.000 0.000 0.298 337 N C 0.198 175.862 175.510 0.257 0.000 1.048 337 N CA 0.415 53.534 53.050 0.115 0.000 0.858 337 N CB 1.800 40.324 38.487 0.060 0.000 1.218 337 N HN 0.503 nan 8.380 nan 0.000 0.488 338 G N 2.136 111.161 108.800 0.375 0.000 2.788 338 G HA2 0.534 4.494 3.960 0.000 0.000 0.327 338 G HA3 0.534 4.494 3.960 0.000 0.000 0.327 338 G C -0.475 174.708 174.900 0.473 0.000 1.249 338 G CA -0.254 45.194 45.100 0.579 0.000 1.063 338 G HN 0.387 nan 8.290 nan 0.000 0.497 339 I N 1.580 122.361 120.570 0.353 0.000 2.392 339 I HA 0.310 4.480 4.170 0.000 0.000 0.295 339 I C 0.079 176.452 176.117 0.427 0.000 0.985 339 I CA -0.908 60.590 61.300 0.330 0.000 1.221 339 I CB 2.244 40.399 38.000 0.258 0.000 1.366 339 I HN 0.123 nan 8.210 nan 0.000 0.467 340 V N 5.887 125.995 119.914 0.322 0.000 2.333 340 V HA 0.379 4.499 4.120 0.000 0.000 0.274 340 V C 0.122 176.373 176.094 0.261 0.000 1.028 340 V CA -0.598 61.877 62.300 0.291 0.000 0.851 340 V CB 0.645 32.526 31.823 0.096 0.000 1.000 340 V HN 0.604 nan 8.190 nan 0.000 0.456 341 E N 1.938 122.347 120.200 0.348 0.000 2.227 341 E HA 0.427 4.777 4.350 0.000 0.000 0.268 341 E C -0.764 176.004 176.600 0.280 0.000 0.990 341 E CA -0.436 56.142 56.400 0.298 0.000 0.856 341 E CB 2.372 32.295 29.700 0.371 0.000 1.159 341 E HN 0.652 nan 8.360 nan 0.000 0.401 342 C N 3.932 123.340 119.300 0.181 0.000 2.814 342 C HA 0.519 4.979 4.460 0.000 0.000 0.269 342 C C -0.867 174.187 174.990 0.107 0.000 1.090 342 C CA -0.429 58.676 59.018 0.146 0.000 1.492 342 C CB -1.566 26.207 27.740 0.055 0.000 1.825 342 C HN 0.471 nan 8.230 nan 0.000 0.442 343 L N 5.133 126.471 121.223 0.193 0.000 2.330 343 L HA 0.856 5.196 4.340 0.000 0.000 0.271 343 L C 1.112 178.054 176.870 0.120 0.000 1.013 343 L CA 0.376 55.237 54.840 0.036 0.000 0.816 343 L CB 1.783 43.718 42.059 -0.206 0.000 1.287 343 L HN 0.804 nan 8.230 nan 0.000 0.435 344 G N 1.234 110.029 108.800 -0.009 0.000 3.151 344 G HA2 -0.140 3.820 3.960 0.000 0.000 0.197 344 G HA3 -0.140 3.820 3.960 0.000 0.000 0.197 344 G C -2.302 172.580 174.900 -0.029 0.000 1.682 344 G CA -0.577 44.535 45.100 0.020 0.000 1.205 344 G HN 0.508 nan 8.290 nan 0.000 0.510 345 P HA 0.000 nan 4.420 nan 0.000 0.216 345 P CA 0.000 63.081 63.100 -0.032 0.000 0.800 345 P CB 0.000 31.683 31.700 -0.029 0.000 0.726