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 2xg0_1_F DATA FIRST_RESID 1 DATA SEQUENCE MKEVAVYQIP VLSPSGRREL AADLPAEINP HLLWEVVRWQ LAKRRRGTAS DATA SEQUENCE TKTRGEVAYS GRKIWPQKHT GRARHGDIGA PIFVGGGVVF GPKPRDYSYT DATA SEQUENCE LPKKVRKKGL AMAVADRARE GKLLLVEAFA GVNGKTKEFL AWAKEAGLDG DATA SEQUENCE SESVLLVTGN ELVRRAARNL PWVVTLAPEG LNVYDIVRTE RLVMDLDAWE DATA SEQUENCE VFQNRIGG 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.323 176.300 0.038 0.000 1.140 1 M CA 0.000 55.322 55.300 0.037 0.000 0.988 1 M CB 0.000 32.618 32.600 0.030 0.000 1.302 2 K N 1.069 121.492 120.400 0.039 0.000 2.665 2 K HA -0.067 4.253 4.320 -0.000 0.000 0.196 2 K C 1.259 177.885 176.600 0.043 0.000 1.021 2 K CA 0.588 56.896 56.287 0.035 0.000 1.066 2 K CB -0.238 32.283 32.500 0.035 0.000 0.849 2 K HN 0.529 nan 8.250 nan 0.000 0.500 3 E N 0.440 120.672 120.200 0.054 0.000 2.449 3 E HA -0.194 4.156 4.350 -0.000 0.000 0.206 3 E C 0.013 176.641 176.600 0.047 0.000 1.064 3 E CA 0.697 57.140 56.400 0.071 0.000 0.875 3 E CB -0.684 29.063 29.700 0.078 0.000 0.796 3 E HN 0.067 nan 8.360 nan 0.000 0.550 4 V N 1.956 121.883 119.914 0.022 0.000 2.304 4 V HA 0.103 4.223 4.120 -0.000 0.000 0.239 4 V C 1.087 177.171 176.094 -0.016 0.000 1.201 4 V CA 0.380 62.678 62.300 -0.004 0.000 1.254 4 V CB -0.787 31.033 31.823 -0.005 0.000 1.335 4 V HN 0.374 nan 8.190 nan 0.000 0.491 5 A N 4.900 127.692 122.820 -0.046 0.000 2.529 5 A HA 0.545 4.865 4.320 -0.000 0.000 0.243 5 A C 0.339 177.879 177.584 -0.073 0.000 1.781 5 A CA 0.015 52.006 52.037 -0.076 0.000 0.877 5 A CB 0.277 19.156 19.000 -0.202 0.000 1.601 5 A HN 0.687 nan 8.150 nan 0.000 0.674 6 V N -0.811 119.046 119.914 -0.095 0.000 2.629 6 V HA 0.189 4.309 4.120 -0.000 0.000 0.263 6 V C -0.919 175.163 176.094 -0.019 0.000 0.959 6 V CA -0.470 61.805 62.300 -0.042 0.000 0.869 6 V CB 0.378 32.182 31.823 -0.032 0.000 1.060 6 V HN 0.669 nan 8.190 nan 0.000 0.474 7 Y N 3.107 123.323 120.300 -0.138 0.000 2.890 7 Y HA 0.230 4.780 4.550 -0.000 0.000 0.341 7 Y C 0.576 176.421 175.900 -0.091 0.000 1.269 7 Y CA 0.847 58.875 58.100 -0.120 0.000 1.517 7 Y CB 0.680 39.082 38.460 -0.096 0.000 1.314 7 Y HN 0.709 nan 8.280 nan 0.000 0.622 8 Q N 6.299 125.901 119.800 -0.329 0.000 2.616 8 Q HA 0.334 4.674 4.340 -0.000 0.000 0.250 8 Q C -0.750 175.073 176.000 -0.294 0.000 0.991 8 Q CA -0.523 55.138 55.803 -0.237 0.000 0.707 8 Q CB -0.330 28.301 28.738 -0.179 0.000 1.247 8 Q HN 0.700 nan 8.270 nan 0.000 0.491 9 I N 5.828 126.284 120.570 -0.190 0.000 2.730 9 I HA -0.291 3.879 4.170 -0.000 0.000 0.128 9 I C -1.331 174.689 176.117 -0.162 0.000 0.882 9 I CA -0.055 61.167 61.300 -0.130 0.000 2.783 9 I CB 0.174 38.126 38.000 -0.080 0.000 0.550 9 I HN 0.565 nan 8.210 nan 0.000 0.352 10 P HA -0.184 nan 4.420 nan 0.000 0.227 10 P C 0.965 178.234 177.300 -0.052 0.000 1.145 10 P CA 1.458 64.478 63.100 -0.133 0.000 0.769 10 P CB 0.195 31.842 31.700 -0.087 0.000 0.769 11 V N -6.724 113.165 119.914 -0.040 0.000 6.328 11 V HA 0.078 4.198 4.120 -0.000 0.000 0.084 11 V C 0.998 177.078 176.094 -0.024 0.000 1.002 11 V CA -0.184 62.107 62.300 -0.014 0.000 0.700 11 V CB -0.125 31.700 31.823 0.004 0.000 1.005 11 V HN -0.035 nan 8.190 nan 0.000 0.719 12 L N 1.695 122.910 121.223 -0.013 0.000 3.076 12 L HA 0.520 4.860 4.340 -0.000 0.000 0.271 12 L C 1.082 177.951 176.870 -0.003 0.000 1.152 12 L CA 0.880 55.711 54.840 -0.014 0.000 0.996 12 L CB 1.034 43.088 42.059 -0.008 0.000 1.453 12 L HN 0.676 nan 8.230 nan 0.000 0.571 13 S N 1.190 116.897 115.700 0.011 0.000 2.568 13 S HA 0.252 4.722 4.470 -0.000 0.000 0.282 13 S C -2.367 172.264 174.600 0.051 0.000 1.338 13 S CA -1.009 57.212 58.200 0.034 0.000 1.045 13 S CB -0.113 63.121 63.200 0.056 0.000 0.873 13 S HN 0.035 nan 8.310 nan 0.000 0.516 14 P HA -0.053 nan 4.420 nan 0.000 0.257 14 P C -0.049 177.335 177.300 0.140 0.000 1.144 14 P CA 0.510 63.649 63.100 0.065 0.000 0.761 14 P CB -0.017 31.708 31.700 0.042 0.000 0.734 15 S N 2.816 118.575 115.700 0.098 0.000 3.517 15 S HA 0.313 4.783 4.470 -0.000 0.000 0.284 15 S C 1.334 176.046 174.600 0.186 0.000 1.260 15 S CA -0.337 57.947 58.200 0.140 0.000 0.975 15 S CB -0.521 62.694 63.200 0.025 0.000 1.540 15 S HN 0.565 nan 8.310 nan 0.000 0.506 16 G N 2.190 111.185 108.800 0.324 0.000 2.065 16 G HA2 0.072 4.032 3.960 -0.000 0.000 0.396 16 G HA3 0.072 4.032 3.960 -0.000 0.000 0.396 16 G C 0.277 175.187 174.900 0.016 0.000 1.446 16 G CA -0.400 44.704 45.100 0.006 0.000 1.047 16 G HN 0.715 nan 8.290 nan 0.000 0.473 17 R N -1.448 119.006 120.500 -0.077 0.000 2.880 17 R HA 0.136 4.476 4.340 -0.000 0.000 0.189 17 R C -0.291 175.949 176.300 -0.100 0.000 1.460 17 R CA -0.682 55.387 56.100 -0.052 0.000 1.164 17 R CB 0.585 30.857 30.300 -0.047 0.000 1.533 17 R HN 0.439 nan 8.270 nan 0.000 0.666 18 R N 2.234 122.663 120.500 -0.118 0.000 2.873 18 R HA 0.004 4.344 4.340 -0.000 0.000 0.267 18 R C -0.493 175.726 176.300 -0.135 0.000 1.009 18 R CA 1.036 57.040 56.100 -0.160 0.000 1.152 18 R CB 0.486 30.642 30.300 -0.240 0.000 1.047 18 R HN 0.485 nan 8.270 nan 0.000 0.470 19 E N 1.668 121.825 120.200 -0.072 0.000 2.537 19 E HA 0.377 4.727 4.350 -0.000 0.000 0.301 19 E C -1.723 174.943 176.600 0.110 0.000 0.990 19 E CA -0.860 55.545 56.400 0.008 0.000 0.828 19 E CB 0.910 30.611 29.700 0.003 0.000 1.243 19 E HN 0.245 nan 8.360 nan 0.000 0.414 20 L N 1.846 123.186 121.223 0.194 0.000 2.445 20 L HA 0.756 5.096 4.340 -0.000 0.000 0.262 20 L C 0.293 177.249 176.870 0.144 0.000 0.974 20 L CA 0.225 55.187 54.840 0.203 0.000 0.822 20 L CB 1.831 44.088 42.059 0.331 0.000 1.339 20 L HN 0.998 nan 8.230 nan 0.000 0.409 21 A N 3.145 126.017 122.820 0.086 0.000 4.966 21 A HA -0.168 4.152 4.320 -0.000 0.000 1.014 21 A C 1.441 179.065 177.584 0.066 0.000 1.718 21 A CA 1.862 53.934 52.037 0.058 0.000 3.409 21 A CB -1.489 17.529 19.000 0.030 0.000 1.717 21 A HN 1.888 nan 8.150 nan 0.000 1.039 22 A N -0.967 121.883 122.820 0.050 0.000 2.255 22 A HA 0.181 4.501 4.320 -0.000 0.000 0.206 22 A C 0.829 178.459 177.584 0.078 0.000 1.193 22 A CA 1.297 53.368 52.037 0.056 0.000 0.794 22 A CB -0.738 18.287 19.000 0.041 0.000 0.794 22 A HN 0.605 nan 8.150 nan 0.000 0.481 23 D N -0.160 120.295 120.400 0.092 0.000 2.355 23 D HA 0.016 4.656 4.640 -0.000 0.000 0.253 23 D C 0.908 177.328 176.300 0.201 0.000 1.187 23 D CA 0.134 54.215 54.000 0.135 0.000 0.900 23 D CB 0.413 41.282 40.800 0.114 0.000 0.915 23 D HN 0.424 nan 8.370 nan 0.000 0.516 24 L N 0.266 121.578 121.223 0.147 0.000 2.923 24 L HA 0.180 4.520 4.340 -0.000 0.000 0.161 24 L C -2.133 174.798 176.870 0.100 0.000 1.202 24 L CA 0.233 55.154 54.840 0.135 0.000 0.920 24 L CB -0.370 41.759 42.059 0.116 0.000 1.773 24 L HN -0.218 nan 8.230 nan 0.000 0.532 25 P HA 0.264 nan 4.420 nan 0.000 0.269 25 P C 0.149 177.484 177.300 0.059 0.000 1.857 25 P CA 0.172 63.310 63.100 0.064 0.000 1.213 25 P CB 0.421 32.153 31.700 0.052 0.000 1.702 26 A N 0.730 123.589 122.820 0.065 0.000 2.310 26 A HA -0.123 4.197 4.320 -0.000 0.000 0.206 26 A C 0.678 178.293 177.584 0.052 0.000 1.253 26 A CA 0.520 52.590 52.037 0.056 0.000 0.768 26 A CB -1.136 17.900 19.000 0.060 0.000 0.755 26 A HN 0.416 nan 8.150 nan 0.000 0.505 27 E N -1.224 119.007 120.200 0.052 0.000 2.484 27 E HA -0.194 4.156 4.350 -0.000 0.000 0.181 27 E C -0.415 176.218 176.600 0.056 0.000 1.458 27 E CA 0.474 56.903 56.400 0.049 0.000 0.667 27 E CB -1.872 27.853 29.700 0.041 0.000 1.125 27 E HN 0.835 nan 8.360 nan 0.000 0.384 28 I N -0.858 119.749 120.570 0.062 0.000 2.996 28 I HA -0.042 4.128 4.170 -0.000 0.000 0.310 28 I C 0.596 176.757 176.117 0.073 0.000 1.225 28 I CA 0.322 61.664 61.300 0.071 0.000 1.442 28 I CB 0.235 38.278 38.000 0.072 0.000 1.334 28 I HN 0.183 nan 8.210 nan 0.000 0.550 29 N N 9.028 127.778 118.700 0.084 0.000 2.462 29 N HA 0.308 5.048 4.740 -0.000 0.000 0.242 29 N C -1.540 174.042 175.510 0.119 0.000 1.010 29 N CA -2.401 50.709 53.050 0.101 0.000 0.939 29 N CB 1.204 39.757 38.487 0.109 0.000 1.127 29 N HN 0.471 nan 8.380 nan 0.000 0.509 30 P HA -0.162 nan 4.420 nan 0.000 0.216 30 P C 1.067 178.470 177.300 0.172 0.000 1.153 30 P CA 1.332 64.508 63.100 0.127 0.000 0.848 30 P CB 0.212 31.971 31.700 0.098 0.000 0.787 31 H N -0.040 119.095 119.070 0.109 0.000 2.456 31 H HA -0.039 4.517 4.556 -0.000 0.000 0.296 31 H C 2.050 177.543 175.328 0.275 0.000 1.079 31 H CA 1.130 57.271 56.048 0.155 0.000 1.322 31 H CB -0.769 29.041 29.762 0.081 0.000 1.388 31 H HN 0.022 nan 8.280 nan 0.000 0.538 32 L N -0.832 120.473 121.223 0.137 0.000 2.240 32 L HA -0.022 4.318 4.340 -0.000 0.000 0.211 32 L C 1.471 178.391 176.870 0.083 0.000 1.106 32 L CA 0.464 55.359 54.840 0.092 0.000 0.793 32 L CB -0.053 42.079 42.059 0.122 0.000 0.927 32 L HN 0.254 nan 8.230 nan 0.000 0.446 33 L N -1.072 120.223 121.223 0.120 0.000 2.093 33 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 33 L C 1.997 178.958 176.870 0.152 0.000 1.085 33 L CA 1.723 56.638 54.840 0.125 0.000 0.755 33 L CB -0.950 41.186 42.059 0.128 0.000 0.904 33 L HN 0.489 nan 8.230 nan 0.000 0.435 34 W N 1.032 122.310 121.300 -0.037 0.000 2.329 34 W HA -0.207 4.453 4.660 -0.000 0.000 0.324 34 W C 2.426 178.927 176.519 -0.029 0.000 1.222 34 W CA 1.904 59.226 57.345 -0.038 0.000 1.270 34 W CB -0.336 29.061 29.460 -0.107 0.000 1.167 34 W HN 0.150 nan 8.180 nan 0.000 0.467 35 E N -0.248 119.905 120.200 -0.079 0.000 2.169 35 E HA -0.291 4.059 4.350 -0.000 0.000 0.202 35 E C 1.999 178.517 176.600 -0.137 0.000 1.016 35 E CA 2.273 58.524 56.400 -0.249 0.000 0.817 35 E CB -0.681 28.993 29.700 -0.043 0.000 0.736 35 E HN 0.304 nan 8.360 nan 0.000 0.462 36 V N 0.575 120.474 119.914 -0.025 0.000 2.488 36 V HA -0.153 3.967 4.120 -0.000 0.000 0.246 36 V C 2.332 178.507 176.094 0.135 0.000 1.046 36 V CA 0.950 63.309 62.300 0.099 0.000 1.053 36 V CB -0.022 31.864 31.823 0.105 0.000 0.679 36 V HN 0.086 nan 8.190 nan 0.000 0.458 37 V N 0.178 120.108 119.914 0.026 0.000 2.427 37 V HA -0.212 3.908 4.120 -0.000 0.000 0.248 37 V C 2.498 178.514 176.094 -0.131 0.000 1.051 37 V CA 2.138 64.455 62.300 0.027 0.000 1.048 37 V CB -0.798 31.095 31.823 0.117 0.000 0.666 37 V HN 0.482 nan 8.190 nan 0.000 0.456 38 R N -0.723 119.599 120.500 -0.297 0.000 2.070 38 R HA -0.260 4.080 4.340 -0.000 0.000 0.232 38 R C 2.204 178.440 176.300 -0.107 0.000 1.138 38 R CA 2.459 58.352 56.100 -0.344 0.000 0.936 38 R CB -0.526 29.352 30.300 -0.703 0.000 0.839 38 R HN 0.608 nan 8.270 nan 0.000 0.429 39 W N 1.826 123.015 121.300 -0.184 0.000 2.321 39 W HA -0.246 4.414 4.660 -0.000 0.000 0.306 39 W C 1.958 178.334 176.519 -0.239 0.000 1.217 39 W CA 1.870 59.066 57.345 -0.249 0.000 1.257 39 W CB -0.357 28.872 29.460 -0.384 0.000 1.145 39 W HN 0.242 nan 8.180 nan 0.000 0.509 40 Q N -0.103 119.432 119.800 -0.441 0.000 2.050 40 Q HA -0.220 4.120 4.340 -0.000 0.000 0.202 40 Q C 2.382 178.036 176.000 -0.576 0.000 0.980 40 Q CA 2.200 57.598 55.803 -0.675 0.000 0.840 40 Q CB -0.628 27.915 28.738 -0.324 0.000 0.898 40 Q HN 0.400 nan 8.270 nan 0.000 0.424 41 L N -0.405 120.552 121.223 -0.444 0.000 2.156 41 L HA -0.101 4.239 4.340 -0.000 0.000 0.208 41 L C 2.356 179.044 176.870 -0.304 0.000 1.095 41 L CA 0.660 55.257 54.840 -0.406 0.000 0.770 41 L CB -0.432 41.413 42.059 -0.357 0.000 0.914 41 L HN 0.209 nan 8.230 nan 0.000 0.439 42 A N 0.907 123.583 122.820 -0.240 0.000 1.874 42 A HA -0.205 4.115 4.320 -0.000 0.000 0.214 42 A C 2.357 179.865 177.584 -0.128 0.000 1.189 42 A CA 1.569 53.537 52.037 -0.115 0.000 0.615 42 A CB -0.406 18.668 19.000 0.123 0.000 0.830 42 A HN 0.378 nan 8.150 nan 0.000 0.443 43 K N 0.787 121.002 120.400 -0.308 0.000 2.113 43 K HA -0.241 4.079 4.320 -0.000 0.000 0.208 43 K C 1.902 178.353 176.600 -0.249 0.000 1.047 43 K CA 1.891 57.971 56.287 -0.344 0.000 0.928 43 K CB -0.329 31.712 32.500 -0.766 0.000 0.716 43 K HN 0.561 nan 8.250 nan 0.000 0.446 44 R N 0.727 121.055 120.500 -0.287 0.000 2.313 44 R HA 0.062 4.402 4.340 -0.000 0.000 0.199 44 R C 0.503 176.716 176.300 -0.145 0.000 0.958 44 R CA -0.233 55.738 56.100 -0.216 0.000 1.047 44 R CB -0.210 29.937 30.300 -0.256 0.000 0.955 44 R HN 0.009 nan 8.270 nan 0.000 0.481 45 R N 1.343 121.769 120.500 -0.124 0.000 2.522 45 R HA -0.019 4.321 4.340 -0.000 0.000 0.284 45 R C 0.827 177.125 176.300 -0.003 0.000 1.032 45 R CA -0.044 55.999 56.100 -0.095 0.000 1.049 45 R CB 0.664 30.863 30.300 -0.167 0.000 0.956 45 R HN 0.091 nan 8.270 nan 0.000 0.422 46 R N 3.070 123.561 120.500 -0.015 0.000 2.092 46 R HA -0.001 4.339 4.340 -0.000 0.000 0.231 46 R C 0.516 176.862 176.300 0.076 0.000 1.119 46 R CA 1.481 57.590 56.100 0.015 0.000 0.970 46 R CB -0.320 29.974 30.300 -0.009 0.000 0.864 46 R HN 0.981 nan 8.270 nan 0.000 0.440 47 G N 0.333 109.218 108.800 0.142 0.000 2.372 47 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.297 47 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.297 47 G C 0.151 175.116 174.900 0.108 0.000 1.005 47 G CA 0.811 46.050 45.100 0.233 0.000 1.173 47 G HN 0.505 nan 8.290 nan 0.000 0.511 48 T N -3.268 111.330 114.554 0.073 0.000 3.355 48 T HA 0.685 5.035 4.350 -0.000 0.000 0.276 48 T C 0.542 175.263 174.700 0.036 0.000 1.003 48 T CA 0.609 62.733 62.100 0.040 0.000 0.943 48 T CB 1.164 70.044 68.868 0.021 0.000 1.158 48 T HN 1.620 nan 8.240 nan 0.000 0.513 49 A N 1.662 124.513 122.820 0.052 0.000 2.253 49 A HA 0.754 5.074 4.320 -0.000 0.000 0.316 49 A C 0.455 178.060 177.584 0.035 0.000 1.327 49 A CA -0.639 51.423 52.037 0.042 0.000 0.917 49 A CB 0.563 19.596 19.000 0.054 0.000 1.162 49 A HN 0.645 nan 8.150 nan 0.000 0.535 50 S N 2.077 117.790 115.700 0.021 0.000 2.726 50 S HA 0.943 5.413 4.470 -0.000 0.000 0.308 50 S C -0.057 174.550 174.600 0.012 0.000 1.115 50 S CA 0.290 58.499 58.200 0.015 0.000 0.965 50 S CB 1.861 65.064 63.200 0.005 0.000 1.145 50 S HN 1.690 nan 8.310 nan 0.000 0.532 51 T N -1.188 113.370 114.554 0.008 0.000 2.769 51 T HA 0.554 4.904 4.350 -0.000 0.000 0.306 51 T C -1.703 172.993 174.700 -0.008 0.000 1.400 51 T CA -1.114 60.988 62.100 0.003 0.000 1.007 51 T CB 1.081 69.957 68.868 0.013 0.000 1.392 51 T HN 0.732 nan 8.240 nan 0.000 0.500 52 K N 1.363 121.751 120.400 -0.019 0.000 2.164 52 K HA 0.653 4.973 4.320 -0.000 0.000 0.258 52 K C 0.325 176.905 176.600 -0.033 0.000 0.951 52 K CA -0.853 55.414 56.287 -0.033 0.000 0.844 52 K CB 1.789 34.255 32.500 -0.056 0.000 1.099 52 K HN 0.889 nan 8.250 nan 0.000 0.435 53 T N -1.703 112.829 114.554 -0.036 0.000 2.902 53 T HA 0.150 4.500 4.350 -0.000 0.000 0.280 53 T C 1.148 175.822 174.700 -0.044 0.000 0.992 53 T CA -0.841 61.234 62.100 -0.042 0.000 1.015 53 T CB 0.961 69.806 68.868 -0.039 0.000 1.044 53 T HN 0.746 nan 8.240 nan 0.000 0.520 54 R N 0.252 120.728 120.500 -0.039 0.000 2.371 54 R HA -0.010 4.330 4.340 -0.000 0.000 0.226 54 R C 1.727 178.007 176.300 -0.032 0.000 1.132 54 R CA 1.402 57.488 56.100 -0.023 0.000 1.027 54 R CB -0.953 29.340 30.300 -0.011 0.000 0.848 54 R HN 0.737 nan 8.270 nan 0.000 0.479 55 G N 0.935 109.712 108.800 -0.039 0.000 2.719 55 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.211 55 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.211 55 G C 0.850 175.720 174.900 -0.050 0.000 1.140 55 G CA -0.186 44.891 45.100 -0.038 0.000 0.790 55 G HN 0.454 nan 8.290 nan 0.000 0.529 56 E N 0.230 120.395 120.200 -0.059 0.000 2.474 56 E HA 0.189 4.539 4.350 -0.000 0.000 0.195 56 E C 0.076 176.610 176.600 -0.111 0.000 1.039 56 E CA -0.322 56.036 56.400 -0.070 0.000 0.881 56 E CB 1.011 30.678 29.700 -0.055 0.000 0.970 56 E HN 0.144 nan 8.360 nan 0.000 0.486 57 V N 1.837 121.667 119.914 -0.141 0.000 2.686 57 V HA 0.048 4.168 4.120 -0.000 0.000 0.295 57 V C 1.455 177.345 176.094 -0.340 0.000 1.055 57 V CA 0.424 62.567 62.300 -0.262 0.000 1.050 57 V CB 1.311 32.971 31.823 -0.272 0.000 0.984 57 V HN 0.261 nan 8.190 nan 0.000 0.482 58 A N 3.632 126.168 122.820 -0.473 0.000 2.186 58 A HA -0.092 4.228 4.320 -0.000 0.000 0.219 58 A C 0.741 178.153 177.584 -0.286 0.000 1.159 58 A CA 0.892 52.708 52.037 -0.369 0.000 0.680 58 A CB -0.715 18.093 19.000 -0.320 0.000 0.787 58 A HN 0.771 nan 8.150 nan 0.000 0.467 59 Y N -0.267 119.994 120.300 -0.065 0.000 2.330 59 Y HA 0.305 4.855 4.550 -0.000 0.000 0.341 59 Y C 1.274 177.127 175.900 -0.079 0.000 1.278 59 Y CA -0.108 57.941 58.100 -0.084 0.000 1.453 59 Y CB 0.465 38.851 38.460 -0.123 0.000 1.342 59 Y HN 0.111 nan 8.280 nan 0.000 0.590 60 S N 0.184 115.947 115.700 0.105 0.000 2.601 60 S HA 0.287 4.757 4.470 -0.000 0.000 0.271 60 S C 1.024 175.621 174.600 -0.004 0.000 1.305 60 S CA -0.287 57.927 58.200 0.023 0.000 1.022 60 S CB 0.762 63.964 63.200 0.003 0.000 0.940 60 S HN 0.906 nan 8.310 nan 0.000 0.525 61 G N 2.504 111.294 108.800 -0.017 0.000 3.181 61 G HA2 0.102 4.062 3.960 -0.000 0.000 0.219 61 G HA3 0.102 4.062 3.960 -0.000 0.000 0.219 61 G C 0.586 175.460 174.900 -0.044 0.000 1.182 61 G CA -0.388 44.694 45.100 -0.031 0.000 0.791 61 G HN 0.710 nan 8.290 nan 0.000 0.537 62 R N 0.737 121.208 120.500 -0.048 0.000 2.734 62 R HA 0.125 4.465 4.340 -0.000 0.000 0.266 62 R C 0.145 176.397 176.300 -0.079 0.000 1.044 62 R CA -0.144 55.926 56.100 -0.050 0.000 1.128 62 R CB 0.382 30.655 30.300 -0.045 0.000 1.010 62 R HN 0.117 nan 8.270 nan 0.000 0.461 63 K N 4.101 124.461 120.400 -0.067 0.000 2.284 63 K HA 0.008 4.328 4.320 -0.000 0.000 0.287 63 K C 1.288 177.812 176.600 -0.127 0.000 1.081 63 K CA -0.389 55.840 56.287 -0.097 0.000 0.910 63 K CB 0.615 33.081 32.500 -0.056 0.000 1.088 63 K HN 0.533 nan 8.250 nan 0.000 0.478 64 I N 5.282 125.702 120.570 -0.250 0.000 2.141 64 I HA -0.283 3.887 4.170 -0.000 0.000 0.243 64 I C 0.003 176.036 176.117 -0.140 0.000 1.035 64 I CA 1.923 63.025 61.300 -0.330 0.000 1.302 64 I CB -0.010 37.593 38.000 -0.660 0.000 1.006 64 I HN 0.698 nan 8.210 nan 0.000 0.413 65 W N -4.086 117.248 121.300 0.056 0.000 3.419 65 W HA 0.291 4.951 4.660 -0.000 0.000 0.298 65 W C -2.098 174.440 176.519 0.032 0.000 1.260 65 W CA -1.495 55.876 57.345 0.043 0.000 1.199 65 W CB -0.395 29.096 29.460 0.051 0.000 1.349 65 W HN -0.254 nan 8.180 nan 0.000 0.557 66 P HA -0.383 nan 4.420 nan 0.000 0.233 66 P C 0.861 178.239 177.300 0.129 0.000 1.149 66 P CA 3.920 67.125 63.100 0.175 0.000 0.903 66 P CB 0.004 31.792 31.700 0.146 0.000 0.763 67 Q N -4.929 114.993 119.800 0.203 0.000 2.493 67 Q HA -0.238 4.102 4.340 -0.000 0.000 0.278 67 Q C -0.001 175.996 176.000 -0.005 0.000 1.198 67 Q CA 1.252 57.111 55.803 0.094 0.000 0.880 67 Q CB -1.327 27.427 28.738 0.028 0.000 1.260 67 Q HN 0.129 nan 8.270 nan 0.000 0.470 68 K N -1.419 118.966 120.400 -0.026 0.000 1.649 68 K HA 0.226 4.546 4.320 -0.000 0.000 0.278 68 K C -0.213 176.223 176.600 -0.273 0.000 0.742 68 K CA 0.147 56.275 56.287 -0.267 0.000 0.389 68 K CB -0.665 31.576 32.500 -0.431 0.000 2.624 68 K HN 0.259 nan 8.250 nan 0.000 0.916 69 H N 1.268 120.353 119.070 0.025 0.000 2.601 69 H HA 0.019 4.575 4.556 -0.000 0.000 0.289 69 H C 0.876 176.193 175.328 -0.019 0.000 1.102 69 H CA 1.055 57.105 56.048 0.003 0.000 1.214 69 H CB -0.387 29.376 29.762 0.003 0.000 1.306 69 H HN 0.330 nan 8.280 nan 0.000 0.635 70 T N -1.131 113.418 114.554 -0.007 0.000 2.737 70 T HA -0.026 4.324 4.350 -0.000 0.000 0.265 70 T C 2.219 176.846 174.700 -0.121 0.000 1.038 70 T CA 1.384 63.435 62.100 -0.082 0.000 1.144 70 T CB -0.231 68.540 68.868 -0.163 0.000 0.866 70 T HN 0.741 nan 8.240 nan 0.000 0.434 71 G N 0.773 109.512 108.800 -0.101 0.000 2.232 71 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.226 71 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.226 71 G C 0.467 175.283 174.900 -0.139 0.000 0.996 71 G CA -0.284 44.760 45.100 -0.093 0.000 0.626 71 G HN 0.316 nan 8.290 nan 0.000 0.509 72 R N 0.635 120.974 120.500 -0.267 0.000 2.517 72 R HA 0.770 5.110 4.340 -0.000 0.000 0.250 72 R C 0.566 176.844 176.300 -0.036 0.000 1.213 72 R CA 0.226 56.125 56.100 -0.335 0.000 1.146 72 R CB -0.016 29.608 30.300 -1.128 0.000 1.279 72 R HN 0.744 nan 8.270 nan 0.000 0.597 73 A N 1.322 124.256 122.820 0.190 0.000 2.274 73 A HA 0.317 4.637 4.320 -0.000 0.000 0.309 73 A C -0.137 177.483 177.584 0.059 0.000 1.226 73 A CA -0.678 51.428 52.037 0.115 0.000 0.853 73 A CB 0.230 19.228 19.000 -0.004 0.000 1.146 73 A HN 0.662 nan 8.150 nan 0.000 0.518 74 R N 2.895 123.386 120.500 -0.015 0.000 2.560 74 R HA -0.004 4.336 4.340 -0.000 0.000 0.296 74 R C -0.972 175.041 176.300 -0.479 0.000 0.873 74 R CA 0.959 56.989 56.100 -0.117 0.000 1.140 74 R CB -0.290 29.961 30.300 -0.082 0.000 0.875 74 R HN 0.693 nan 8.270 nan 0.000 0.419 75 H N 1.298 120.192 119.070 -0.293 0.000 2.895 75 H HA 0.370 4.926 4.556 -0.000 0.000 0.373 75 H C 0.334 175.503 175.328 -0.265 0.000 1.174 75 H CA -0.321 55.521 56.048 -0.343 0.000 1.144 75 H CB 2.077 31.465 29.762 -0.624 0.000 1.793 75 H HN 0.752 nan 8.280 nan 0.000 0.551 76 G N 0.583 109.399 108.800 0.026 0.000 3.226 76 G HA2 0.081 4.041 3.960 -0.000 0.000 0.190 76 G HA3 0.081 4.041 3.960 -0.000 0.000 0.190 76 G C -0.165 174.667 174.900 -0.115 0.000 1.988 76 G CA -0.218 44.859 45.100 -0.039 0.000 0.859 76 G HN 0.680 nan 8.290 nan 0.000 0.631 77 D N -0.000 120.334 120.400 -0.109 0.000 2.326 77 D HA 0.196 4.836 4.640 -0.000 0.000 0.251 77 D C 1.329 177.404 176.300 -0.375 0.000 1.023 77 D CA -0.659 53.217 54.000 -0.207 0.000 0.966 77 D CB 2.046 42.777 40.800 -0.115 0.000 1.156 77 D HN 0.460 nan 8.370 nan 0.000 0.494 78 I N -3.070 117.132 120.570 -0.614 0.000 3.550 78 I HA 0.205 4.375 4.170 -0.000 0.000 0.295 78 I C 1.261 177.108 176.117 -0.450 0.000 1.291 78 I CA 0.028 60.668 61.300 -1.100 0.000 1.298 78 I CB -0.326 37.005 38.000 -1.116 0.000 1.026 78 I HN 0.380 nan 8.210 nan 0.000 0.491 79 G N 0.952 109.712 108.800 -0.068 0.000 2.986 79 G HA2 0.437 4.397 3.960 -0.000 0.000 0.213 79 G HA3 0.437 4.397 3.960 -0.000 0.000 0.213 79 G C 0.855 175.820 174.900 0.108 0.000 1.156 79 G CA 0.274 45.469 45.100 0.160 0.000 0.763 79 G HN 0.542 nan 8.290 nan 0.000 0.547 80 A N 1.703 124.595 122.820 0.119 0.000 2.561 80 A HA 0.371 4.691 4.320 -0.000 0.000 0.234 80 A C -0.168 177.517 177.584 0.168 0.000 1.055 80 A CA -0.410 51.721 52.037 0.158 0.000 0.756 80 A CB 0.541 19.692 19.000 0.250 0.000 0.986 80 A HN 0.167 nan 8.150 nan 0.000 0.505 81 P HA -0.137 nan 4.420 nan 0.000 0.226 81 P C 0.695 178.014 177.300 0.033 0.000 1.146 81 P CA 1.193 64.315 63.100 0.037 0.000 0.773 81 P CB -0.272 31.411 31.700 -0.029 0.000 0.772 82 I N -6.253 114.326 120.570 0.015 0.000 3.801 82 I HA 0.343 4.513 4.170 -0.000 0.000 0.338 82 I C 0.208 176.207 176.117 -0.197 0.000 1.513 82 I CA -0.331 60.918 61.300 -0.086 0.000 1.197 82 I CB -0.947 36.971 38.000 -0.136 0.000 1.300 82 I HN -0.316 nan 8.210 nan 0.000 0.433 83 F N 0.196 120.115 119.950 -0.051 0.000 2.775 83 F HA 0.331 4.858 4.527 -0.000 0.000 0.313 83 F C 1.307 177.079 175.800 -0.046 0.000 1.121 83 F CA -0.111 57.841 58.000 -0.081 0.000 1.206 83 F CB 0.859 39.783 39.000 -0.127 0.000 1.052 83 F HN 0.051 nan 8.300 nan 0.000 0.524 84 V N 0.358 120.353 119.914 0.134 0.000 0.631 84 V HA -0.440 3.680 4.120 -0.000 0.000 0.092 84 V C 2.069 178.241 176.094 0.130 0.000 1.502 84 V CA 2.023 64.387 62.300 0.106 0.000 3.284 84 V CB -1.549 30.331 31.823 0.095 0.000 0.547 84 V HN 0.406 nan 8.190 nan 0.000 0.554 85 G N 0.803 109.693 108.800 0.150 0.000 2.559 85 G HA2 0.283 4.243 3.960 -0.000 0.000 0.216 85 G HA3 0.283 4.243 3.960 -0.000 0.000 0.216 85 G C 0.741 175.845 174.900 0.339 0.000 1.126 85 G CA 1.097 46.340 45.100 0.239 0.000 0.778 85 G HN 1.423 nan 8.290 nan 0.000 0.543 86 G N -0.143 108.808 108.800 0.253 0.000 2.846 86 G HA2 0.402 4.362 3.960 -0.000 0.000 0.257 86 G HA3 0.402 4.362 3.960 -0.000 0.000 0.257 86 G C 0.730 175.695 174.900 0.109 0.000 1.253 86 G CA 0.100 45.324 45.100 0.207 0.000 0.918 86 G HN 0.460 nan 8.290 nan 0.000 0.597 87 G N -2.142 106.695 108.800 0.061 0.000 2.580 87 G HA2 0.529 4.489 3.960 -0.000 0.000 0.278 87 G HA3 0.529 4.489 3.960 -0.000 0.000 0.278 87 G C -0.303 174.597 174.900 0.000 0.000 1.212 87 G CA 0.263 45.367 45.100 0.006 0.000 0.939 87 G HN 1.374 nan 8.290 nan 0.000 0.513 88 V N -0.287 119.617 119.914 -0.017 0.000 2.547 88 V HA 0.653 4.773 4.120 -0.000 0.000 0.299 88 V C -0.120 175.935 176.094 -0.066 0.000 1.040 88 V CA -0.759 61.528 62.300 -0.021 0.000 0.913 88 V CB 1.628 33.452 31.823 0.002 0.000 0.992 88 V HN 0.527 nan 8.190 nan 0.000 0.449 89 V N 6.995 126.845 119.914 -0.106 0.000 2.583 89 V HA 0.352 4.472 4.120 -0.000 0.000 0.287 89 V C 0.319 176.323 176.094 -0.149 0.000 1.051 89 V CA -0.218 61.917 62.300 -0.275 0.000 1.010 89 V CB 0.236 31.862 31.823 -0.328 0.000 0.988 89 V HN 1.015 nan 8.190 nan 0.000 0.478 90 F N 2.294 122.249 119.950 0.009 0.000 2.925 90 F HA -0.183 4.343 4.527 -0.000 0.000 0.239 90 F C 1.344 177.150 175.800 0.010 0.000 1.009 90 F CA 0.879 58.883 58.000 0.008 0.000 0.847 90 F CB -1.747 37.258 39.000 0.009 0.000 0.719 90 F HN 0.642 nan 8.300 nan 0.000 0.826 91 G N 0.115 108.995 108.800 0.135 0.000 2.557 91 G HA2 0.644 4.604 3.960 -0.000 0.000 0.292 91 G HA3 0.644 4.604 3.960 -0.000 0.000 0.292 91 G C -2.253 172.699 174.900 0.086 0.000 1.237 91 G CA -1.211 43.944 45.100 0.093 0.000 0.978 91 G HN 0.158 nan 8.290 nan 0.000 0.498 92 P HA 0.328 nan 4.420 nan 0.000 0.275 92 P C -1.026 176.298 177.300 0.040 0.000 1.228 92 P CA -0.168 62.967 63.100 0.057 0.000 0.786 92 P CB 1.398 33.136 31.700 0.063 0.000 0.927 93 K N 1.897 122.313 120.400 0.027 0.000 2.385 93 K HA 0.462 4.782 4.320 -0.000 0.000 0.248 93 K C -2.439 174.161 176.600 0.000 0.000 0.955 93 K CA -2.317 53.977 56.287 0.012 0.000 0.816 93 K CB 1.275 33.779 32.500 0.007 0.000 1.250 93 K HN 0.366 nan 8.250 nan 0.000 0.434 94 P HA 0.029 nan 4.420 nan 0.000 0.265 94 P C -0.580 176.693 177.300 -0.045 0.000 1.187 94 P CA 0.213 63.310 63.100 -0.005 0.000 0.766 94 P CB 0.544 32.242 31.700 -0.003 0.000 0.820 95 R N -0.041 120.411 120.500 -0.079 0.000 2.692 95 R HA 0.479 4.819 4.340 -0.000 0.000 0.269 95 R C -1.602 174.556 176.300 -0.238 0.000 1.030 95 R CA -0.993 54.995 56.100 -0.186 0.000 0.882 95 R CB 0.620 30.742 30.300 -0.297 0.000 1.250 95 R HN 0.192 nan 8.270 nan 0.000 0.465 96 D N 0.894 121.167 120.400 -0.212 0.000 2.295 96 D HA 0.180 4.820 4.640 -0.000 0.000 0.248 96 D C -0.494 175.692 176.300 -0.190 0.000 1.154 96 D CA -0.264 53.663 54.000 -0.122 0.000 0.857 96 D CB 0.616 41.387 40.800 -0.049 0.000 1.117 96 D HN 0.535 nan 8.370 nan 0.000 0.468 97 Y N 1.606 121.918 120.300 0.020 0.000 2.457 97 Y HA 0.110 4.660 4.550 -0.000 0.000 0.263 97 Y C 1.320 177.297 175.900 0.129 0.000 1.164 97 Y CA -0.132 57.992 58.100 0.041 0.000 1.274 97 Y CB 0.049 38.513 38.460 0.007 0.000 1.097 97 Y HN 0.332 nan 8.280 nan 0.000 0.523 98 S N 0.388 116.230 115.700 0.238 0.000 2.645 98 S HA 0.519 4.989 4.470 -0.000 0.000 0.266 98 S C -0.903 173.952 174.600 0.426 0.000 1.258 98 S CA -0.348 57.998 58.200 0.244 0.000 0.990 98 S CB 0.853 64.092 63.200 0.065 0.000 0.967 98 S HN 0.263 nan 8.310 nan 0.000 0.556 99 Y N -3.101 117.308 120.300 0.181 0.000 2.573 99 Y HA 0.488 5.038 4.550 -0.000 0.000 0.328 99 Y C -0.915 175.149 175.900 0.273 0.000 1.170 99 Y CA -1.298 56.908 58.100 0.177 0.000 1.078 99 Y CB -0.010 38.533 38.460 0.138 0.000 1.341 99 Y HN 0.623 nan 8.280 nan 0.000 0.459 100 T N 3.778 118.408 114.554 0.127 0.000 2.848 100 T HA 0.324 4.674 4.350 -0.000 0.000 0.283 100 T C -0.144 174.430 174.700 -0.210 0.000 0.919 100 T CA -0.227 61.854 62.100 -0.030 0.000 1.071 100 T CB -0.096 68.770 68.868 -0.003 0.000 0.912 100 T HN 0.666 nan 8.240 nan 0.000 0.570 101 L N 5.622 126.454 121.223 -0.652 0.000 2.410 101 L HA 0.329 4.669 4.340 -0.000 0.000 0.273 101 L C -2.240 174.337 176.870 -0.489 0.000 1.152 101 L CA -2.081 52.350 54.840 -0.681 0.000 0.855 101 L CB 0.029 41.297 42.059 -1.318 0.000 1.129 101 L HN 0.300 nan 8.230 nan 0.000 0.463 102 P HA -0.049 nan 4.420 nan 0.000 0.255 102 P C -0.035 177.127 177.300 -0.231 0.000 1.161 102 P CA 0.428 63.417 63.100 -0.184 0.000 0.768 102 P CB 0.226 31.863 31.700 -0.104 0.000 0.746 103 K N 3.159 123.437 120.400 -0.204 0.000 2.173 103 K HA -0.229 4.091 4.320 -0.000 0.000 0.207 103 K C 1.453 177.971 176.600 -0.137 0.000 1.046 103 K CA 1.556 57.730 56.287 -0.188 0.000 0.929 103 K CB -0.139 32.286 32.500 -0.125 0.000 0.720 103 K HN 0.456 nan 8.250 nan 0.000 0.453 104 K N 0.635 120.973 120.400 -0.102 0.000 2.148 104 K HA -0.067 4.253 4.320 -0.000 0.000 0.204 104 K C 2.025 178.585 176.600 -0.066 0.000 1.050 104 K CA 0.922 57.169 56.287 -0.068 0.000 0.942 104 K CB 0.057 32.529 32.500 -0.047 0.000 0.724 104 K HN -0.043 nan 8.250 nan 0.000 0.446 105 V N 1.648 121.506 119.914 -0.093 0.000 2.427 105 V HA -0.199 3.921 4.120 -0.000 0.000 0.248 105 V C 2.123 178.161 176.094 -0.093 0.000 1.051 105 V CA 1.443 63.697 62.300 -0.078 0.000 1.048 105 V CB -0.509 31.256 31.823 -0.097 0.000 0.666 105 V HN 0.273 nan 8.190 nan 0.000 0.456 106 R N 0.466 120.866 120.500 -0.166 0.000 2.105 106 R HA -0.127 4.213 4.340 -0.000 0.000 0.239 106 R C 2.262 178.539 176.300 -0.039 0.000 1.135 106 R CA 1.020 57.029 56.100 -0.151 0.000 0.967 106 R CB -0.434 29.716 30.300 -0.250 0.000 0.861 106 R HN 0.453 nan 8.270 nan 0.000 0.442 107 K N 1.165 121.545 120.400 -0.033 0.000 2.005 107 K HA -0.000 4.320 4.320 -0.000 0.000 0.206 107 K C 1.956 178.577 176.600 0.034 0.000 1.044 107 K CA 0.743 57.035 56.287 0.009 0.000 0.942 107 K CB -0.323 32.168 32.500 -0.015 0.000 0.727 107 K HN 0.032 nan 8.250 nan 0.000 0.439 108 K N 0.535 120.944 120.400 0.016 0.000 2.071 108 K HA -0.189 4.131 4.320 -0.000 0.000 0.217 108 K C 2.236 178.872 176.600 0.060 0.000 1.054 108 K CA 1.952 58.259 56.287 0.034 0.000 0.937 108 K CB -1.006 31.509 32.500 0.025 0.000 0.719 108 K HN 0.381 nan 8.250 nan 0.000 0.454 109 G N 2.069 110.900 108.800 0.051 0.000 2.545 109 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.217 109 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.217 109 G C 1.579 176.535 174.900 0.093 0.000 1.218 109 G CA 0.764 45.906 45.100 0.070 0.000 0.787 109 G HN 0.221 nan 8.290 nan 0.000 0.571 110 L N 0.625 121.909 121.223 0.101 0.000 2.064 110 L HA -0.246 4.094 4.340 -0.000 0.000 0.216 110 L C 3.235 180.225 176.870 0.198 0.000 1.077 110 L CA 2.099 57.018 54.840 0.133 0.000 0.766 110 L CB -0.552 41.607 42.059 0.167 0.000 0.890 110 L HN 0.371 nan 8.230 nan 0.000 0.435 111 A N -0.300 122.654 122.820 0.224 0.000 1.832 111 A HA -0.257 4.063 4.320 -0.000 0.000 0.214 111 A C 2.141 179.846 177.584 0.203 0.000 1.200 111 A CA 1.723 53.927 52.037 0.278 0.000 0.610 111 A CB -0.610 18.481 19.000 0.153 0.000 0.842 111 A HN 0.435 nan 8.150 nan 0.000 0.444 112 M N -0.252 119.430 119.600 0.136 0.000 2.192 112 M HA -0.280 4.200 4.480 -0.000 0.000 0.256 112 M C 2.368 178.731 176.300 0.106 0.000 1.076 112 M CA 1.471 56.838 55.300 0.112 0.000 1.075 112 M CB -0.764 31.892 32.600 0.094 0.000 1.368 112 M HN 0.564 nan 8.290 nan 0.000 0.406 113 A N 0.459 123.338 122.820 0.099 0.000 1.821 113 A HA -0.101 4.219 4.320 -0.000 0.000 0.215 113 A C 2.183 179.808 177.584 0.068 0.000 1.214 113 A CA 1.751 53.830 52.037 0.069 0.000 0.608 113 A CB -1.134 17.892 19.000 0.044 0.000 0.862 113 A HN 0.258 nan 8.150 nan 0.000 0.448 114 V N 0.438 120.384 119.914 0.054 0.000 2.313 114 V HA -0.346 3.774 4.120 -0.000 0.000 0.253 114 V C 2.922 179.108 176.094 0.154 0.000 1.070 114 V CA 2.302 64.639 62.300 0.062 0.000 1.057 114 V CB -1.778 30.052 31.823 0.011 0.000 0.653 114 V HN 0.683 nan 8.190 nan 0.000 0.450 115 A N 0.816 123.744 122.820 0.180 0.000 1.827 115 A HA -0.341 3.979 4.320 -0.000 0.000 0.215 115 A C 2.088 179.740 177.584 0.114 0.000 1.212 115 A CA 2.262 54.396 52.037 0.161 0.000 0.624 115 A CB -1.188 17.898 19.000 0.143 0.000 0.853 115 A HN 0.600 nan 8.150 nan 0.000 0.450 116 D N -1.188 119.268 120.400 0.094 0.000 2.200 116 D HA -0.278 4.362 4.640 -0.000 0.000 0.192 116 D C 1.980 178.320 176.300 0.067 0.000 1.008 116 D CA 2.224 56.268 54.000 0.073 0.000 0.872 116 D CB -0.109 40.731 40.800 0.066 0.000 0.923 116 D HN 0.286 nan 8.370 nan 0.000 0.447 117 R N 0.066 120.608 120.500 0.069 0.000 2.073 117 R HA 0.099 4.439 4.340 -0.000 0.000 0.234 117 R C 2.189 178.528 176.300 0.066 0.000 1.134 117 R CA 1.827 57.963 56.100 0.060 0.000 0.952 117 R CB -1.090 29.243 30.300 0.055 0.000 0.850 117 R HN 0.277 nan 8.270 nan 0.000 0.433 118 A N 0.029 122.900 122.820 0.087 0.000 2.014 118 A HA -0.095 4.225 4.320 -0.000 0.000 0.218 118 A C 2.140 179.763 177.584 0.065 0.000 1.163 118 A CA 1.313 53.399 52.037 0.082 0.000 0.652 118 A CB -0.498 18.573 19.000 0.119 0.000 0.808 118 A HN 0.348 nan 8.150 nan 0.000 0.449 119 R N 0.179 120.720 120.500 0.068 0.000 2.237 119 R HA -0.095 4.245 4.340 -0.000 0.000 0.219 119 R C 0.876 177.201 176.300 0.041 0.000 1.080 119 R CA 1.496 57.629 56.100 0.055 0.000 0.995 119 R CB -0.115 30.220 30.300 0.058 0.000 0.875 119 R HN 0.637 nan 8.270 nan 0.000 0.462 120 E N -1.338 118.886 120.200 0.040 0.000 2.463 120 E HA 0.132 4.482 4.350 -0.000 0.000 0.193 120 E C 0.812 177.427 176.600 0.026 0.000 1.041 120 E CA 0.310 56.729 56.400 0.031 0.000 0.879 120 E CB 0.879 30.598 29.700 0.031 0.000 0.997 120 E HN 0.562 nan 8.360 nan 0.000 0.478 121 G N 2.262 111.079 108.800 0.029 0.000 2.328 121 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.256 121 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.256 121 G C 1.216 176.131 174.900 0.024 0.000 1.014 121 G CA 0.659 45.771 45.100 0.021 0.000 0.620 121 G HN 0.124 nan 8.290 nan 0.000 0.530 122 K N -0.198 120.220 120.400 0.030 0.000 2.444 122 K HA -0.010 4.310 4.320 -0.000 0.000 0.200 122 K C 1.280 177.909 176.600 0.047 0.000 1.045 122 K CA 0.783 57.092 56.287 0.037 0.000 0.934 122 K CB -0.411 32.112 32.500 0.039 0.000 0.756 122 K HN 0.611 nan 8.250 nan 0.000 0.477 123 L N 1.057 122.308 121.223 0.047 0.000 2.331 123 L HA 0.314 4.654 4.340 -0.000 0.000 0.278 123 L C -0.754 176.135 176.870 0.031 0.000 1.106 123 L CA -0.522 54.350 54.840 0.054 0.000 0.824 123 L CB 0.658 42.760 42.059 0.071 0.000 1.142 123 L HN -0.042 nan 8.230 nan 0.000 0.443 124 L N 6.187 127.435 121.223 0.041 0.000 2.491 124 L HA 0.533 4.873 4.340 -0.000 0.000 0.267 124 L C -1.483 175.398 176.870 0.018 0.000 0.971 124 L CA -0.257 54.595 54.840 0.020 0.000 0.857 124 L CB 1.395 43.481 42.059 0.045 0.000 1.226 124 L HN 0.580 nan 8.230 nan 0.000 0.408 125 L N 5.336 126.526 121.223 -0.056 0.000 2.399 125 L HA 0.862 5.202 4.340 -0.000 0.000 0.265 125 L C 0.234 177.048 176.870 -0.093 0.000 1.089 125 L CA -0.696 54.100 54.840 -0.073 0.000 0.802 125 L CB 1.566 43.510 42.059 -0.192 0.000 1.180 125 L HN 0.647 nan 8.230 nan 0.000 0.454 126 V N -1.046 118.799 119.914 -0.115 0.000 3.087 126 V HA 0.644 4.764 4.120 -0.000 0.000 0.312 126 V C -0.524 175.422 176.094 -0.247 0.000 1.482 126 V CA -0.281 61.895 62.300 -0.206 0.000 1.015 126 V CB 2.075 33.774 31.823 -0.207 0.000 1.055 126 V HN 0.801 nan 8.190 nan 0.000 0.478 127 E N -0.016 119.998 120.200 -0.310 0.000 1.964 127 E HA 0.323 4.673 4.350 -0.000 0.000 0.242 127 E C 0.700 177.185 176.600 -0.192 0.000 1.079 127 E CA 0.577 56.851 56.400 -0.210 0.000 1.600 127 E CB -0.458 29.141 29.700 -0.167 0.000 3.831 127 E HN 1.623 nan 8.360 nan 0.000 0.963 128 A N 1.774 124.502 122.820 -0.153 0.000 2.770 128 A HA 0.325 4.645 4.320 -0.000 0.000 0.292 128 A C -0.731 176.919 177.584 0.110 0.000 1.604 128 A CA 0.065 52.102 52.037 -0.000 0.000 1.271 128 A CB -1.182 17.834 19.000 0.026 0.000 1.075 128 A HN 0.171 nan 8.150 nan 0.000 0.573 129 F N 2.397 122.398 119.950 0.084 0.000 2.395 129 F HA 0.379 4.906 4.527 -0.000 0.000 0.347 129 F C 1.416 177.201 175.800 -0.026 0.000 1.157 129 F CA -0.744 57.184 58.000 -0.120 0.000 1.272 129 F CB 0.510 39.361 39.000 -0.249 0.000 1.607 129 F HN 0.656 nan 8.300 nan 0.000 0.571 130 A N 1.554 124.593 122.820 0.364 0.000 2.259 130 A HA 0.040 4.360 4.320 -0.000 0.000 0.212 130 A C 2.098 179.813 177.584 0.218 0.000 1.178 130 A CA 0.888 53.092 52.037 0.279 0.000 0.734 130 A CB -0.894 18.288 19.000 0.304 0.000 0.774 130 A HN 0.632 nan 8.150 nan 0.000 0.481 131 G N 0.100 108.994 108.800 0.157 0.000 3.325 131 G HA2 0.286 4.246 3.960 -0.000 0.000 0.242 131 G HA3 0.286 4.246 3.960 -0.000 0.000 0.242 131 G C 0.910 175.836 174.900 0.043 0.000 1.120 131 G CA 0.461 45.611 45.100 0.084 0.000 1.778 131 G HN 0.540 nan 8.290 nan 0.000 0.610 132 V N 1.545 121.499 119.914 0.066 0.000 2.376 132 V HA -0.338 3.782 4.120 -0.000 0.000 0.207 132 V C 1.667 177.766 176.094 0.009 0.000 0.886 132 V CA 2.316 64.641 62.300 0.041 0.000 1.043 132 V CB -1.052 30.800 31.823 0.047 0.000 0.756 132 V HN 0.710 nan 8.190 nan 0.000 0.546 133 N N 0.154 118.859 118.700 0.009 0.000 2.178 133 N HA 0.181 4.921 4.740 -0.000 0.000 0.222 133 N C 0.563 176.056 175.510 -0.028 0.000 1.350 133 N CA 0.434 53.479 53.050 -0.009 0.000 0.874 133 N CB -0.200 38.286 38.487 -0.002 0.000 1.086 133 N HN 0.811 nan 8.380 nan 0.000 0.452 134 G N -0.291 108.483 108.800 -0.043 0.000 3.518 134 G HA2 0.006 3.966 3.960 -0.000 0.000 0.273 134 G HA3 0.006 3.966 3.960 -0.000 0.000 0.273 134 G C 0.060 174.926 174.900 -0.056 0.000 1.199 134 G CA -0.065 44.992 45.100 -0.072 0.000 0.899 134 G HN 0.248 nan 8.290 nan 0.000 0.533 135 K N 0.297 120.685 120.400 -0.020 0.000 2.276 135 K HA 0.376 4.696 4.320 -0.000 0.000 0.283 135 K C 1.629 178.242 176.600 0.021 0.000 1.044 135 K CA -0.040 56.245 56.287 -0.002 0.000 0.944 135 K CB 0.683 33.192 32.500 0.015 0.000 1.012 135 K HN -0.017 nan 8.250 nan 0.000 0.472 136 T N 3.755 118.316 114.554 0.011 0.000 2.607 136 T HA -0.188 4.162 4.350 -0.000 0.000 0.267 136 T C 1.069 175.841 174.700 0.121 0.000 1.049 136 T CA 1.706 63.830 62.100 0.040 0.000 1.162 136 T CB -0.171 68.701 68.868 0.008 0.000 0.863 136 T HN 0.599 nan 8.240 nan 0.000 0.424 137 K N 1.227 121.682 120.400 0.093 0.000 2.071 137 K HA -0.279 4.041 4.320 -0.000 0.000 0.217 137 K C 2.296 178.976 176.600 0.134 0.000 1.054 137 K CA 2.117 58.468 56.287 0.106 0.000 0.937 137 K CB -0.436 32.108 32.500 0.073 0.000 0.719 137 K HN 0.578 nan 8.250 nan 0.000 0.454 138 E N 0.350 120.623 120.200 0.122 0.000 2.065 138 E HA -0.242 4.108 4.350 -0.000 0.000 0.201 138 E C 2.002 178.717 176.600 0.192 0.000 1.016 138 E CA 1.578 58.059 56.400 0.135 0.000 0.818 138 E CB -0.434 29.331 29.700 0.109 0.000 0.749 138 E HN 0.294 nan 8.360 nan 0.000 0.453 139 F N 1.824 121.818 119.950 0.074 0.000 2.202 139 F HA -0.227 4.300 4.527 -0.000 0.000 0.301 139 F C 1.933 177.876 175.800 0.238 0.000 1.082 139 F CA 1.012 59.075 58.000 0.105 0.000 1.313 139 F CB 0.036 39.012 39.000 -0.040 0.000 1.024 139 F HN -0.051 nan 8.300 nan 0.000 0.495 140 L N 0.313 121.696 121.223 0.267 0.000 1.955 140 L HA -0.236 4.104 4.340 -0.000 0.000 0.213 140 L C 2.876 179.824 176.870 0.130 0.000 1.072 140 L CA 2.057 57.041 54.840 0.239 0.000 0.755 140 L CB -2.241 39.950 42.059 0.221 0.000 0.888 140 L HN 0.278 nan 8.230 nan 0.000 0.432 141 A N -0.779 122.109 122.820 0.114 0.000 1.884 141 A HA -0.323 3.997 4.320 -0.000 0.000 0.219 141 A C 2.149 179.761 177.584 0.047 0.000 1.197 141 A CA 2.262 54.343 52.037 0.072 0.000 0.637 141 A CB -1.447 17.602 19.000 0.081 0.000 0.827 141 A HN 0.619 nan 8.150 nan 0.000 0.450 142 W N 0.376 121.609 121.300 -0.110 0.000 2.301 142 W HA -0.255 4.405 4.660 -0.000 0.000 0.325 142 W C 2.567 178.978 176.519 -0.179 0.000 1.250 142 W CA 3.102 60.361 57.345 -0.142 0.000 1.261 142 W CB -0.435 28.917 29.460 -0.181 0.000 1.157 142 W HN 0.403 nan 8.180 nan 0.000 0.473 143 A N 0.321 123.171 122.820 0.049 0.000 1.877 143 A HA -0.261 4.059 4.320 -0.000 0.000 0.216 143 A C 2.090 179.597 177.584 -0.128 0.000 1.186 143 A CA 2.129 54.156 52.037 -0.017 0.000 0.620 143 A CB -1.180 17.936 19.000 0.194 0.000 0.822 143 A HN 0.409 nan 8.150 nan 0.000 0.443 144 K N 0.081 120.447 120.400 -0.057 0.000 2.059 144 K HA -0.195 4.125 4.320 -0.000 0.000 0.212 144 K C 0.742 177.253 176.600 -0.148 0.000 1.050 144 K CA 1.861 58.104 56.287 -0.074 0.000 0.927 144 K CB -0.201 32.279 32.500 -0.033 0.000 0.714 144 K HN 0.591 nan 8.250 nan 0.000 0.447 145 E N -0.920 119.156 120.200 -0.207 0.000 2.424 145 E HA 0.061 4.411 4.350 -0.000 0.000 0.237 145 E C -0.074 176.284 176.600 -0.403 0.000 1.381 145 E CA -0.097 56.151 56.400 -0.252 0.000 1.587 145 E CB 0.533 30.099 29.700 -0.223 0.000 1.398 145 E HN 0.393 nan 8.360 nan 0.000 0.439 146 A N -0.870 121.716 122.820 -0.389 0.000 2.680 146 A HA 0.416 4.736 4.320 -0.000 0.000 0.183 146 A C 1.344 178.778 177.584 -0.249 0.000 1.506 146 A CA 0.265 52.022 52.037 -0.466 0.000 1.119 146 A CB 0.468 18.926 19.000 -0.904 0.000 1.424 146 A HN 0.355 nan 8.150 nan 0.000 0.540 147 G N -0.548 108.147 108.800 -0.175 0.000 2.195 147 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.224 147 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.224 147 G C 0.001 174.855 174.900 -0.077 0.000 0.990 147 G CA 0.110 45.144 45.100 -0.109 0.000 0.639 147 G HN 0.626 nan 8.290 nan 0.000 0.514 148 L N 2.167 123.365 121.223 -0.042 0.000 2.262 148 L HA 0.548 4.888 4.340 -0.000 0.000 0.288 148 L C 0.174 176.987 176.870 -0.094 0.000 1.035 148 L CA -0.135 54.721 54.840 0.027 0.000 0.820 148 L CB 1.179 43.425 42.059 0.312 0.000 1.204 148 L HN 0.321 nan 8.230 nan 0.000 0.424 149 D N 1.465 121.623 120.400 -0.403 0.000 2.602 149 D HA 0.137 4.777 4.640 -0.000 0.000 0.265 149 D C 0.939 176.666 176.300 -0.955 0.000 1.454 149 D CA 0.431 54.134 54.000 -0.495 0.000 0.795 149 D CB 1.006 41.657 40.800 -0.248 0.000 1.140 149 D HN 0.661 nan 8.370 nan 0.000 0.486 150 G N 0.709 108.486 108.800 -1.705 0.000 2.217 150 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.246 150 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.246 150 G C 1.309 175.844 174.900 -0.608 0.000 0.990 150 G CA 0.449 44.586 45.100 -1.606 0.000 0.627 150 G HN 0.308 nan 8.290 nan 0.000 0.522 151 S N 0.459 115.903 115.700 -0.427 0.000 2.419 151 S HA 0.110 4.580 4.470 -0.000 0.000 0.235 151 S C 0.838 175.351 174.600 -0.146 0.000 1.019 151 S CA 1.864 59.933 58.200 -0.218 0.000 0.982 151 S CB -0.026 63.076 63.200 -0.163 0.000 0.789 151 S HN 0.839 nan 8.310 nan 0.000 0.490 152 E N -0.044 120.069 120.200 -0.146 0.000 2.408 152 E HA 0.398 4.748 4.350 -0.000 0.000 0.275 152 E C -0.945 175.706 176.600 0.085 0.000 0.935 152 E CA -0.632 55.754 56.400 -0.023 0.000 0.775 152 E CB 1.661 31.360 29.700 -0.002 0.000 1.277 152 E HN 0.160 nan 8.360 nan 0.000 0.455 153 S N 0.251 116.034 115.700 0.137 0.000 2.564 153 S HA 0.390 4.860 4.470 -0.000 0.000 0.278 153 S C -0.097 174.646 174.600 0.237 0.000 1.333 153 S CA -0.584 57.751 58.200 0.226 0.000 1.048 153 S CB 0.575 63.855 63.200 0.132 0.000 0.900 153 S HN 0.264 nan 8.310 nan 0.000 0.505 154 V N 3.778 123.877 119.914 0.309 0.000 2.531 154 V HA 0.417 4.537 4.120 -0.000 0.000 0.301 154 V C -0.571 175.606 176.094 0.139 0.000 1.034 154 V CA -0.848 61.608 62.300 0.259 0.000 0.865 154 V CB 1.467 33.544 31.823 0.423 0.000 0.995 154 V HN 0.905 nan 8.190 nan 0.000 0.424 155 L N 6.265 127.550 121.223 0.103 0.000 2.352 155 L HA 0.519 4.859 4.340 -0.000 0.000 0.272 155 L C -0.491 176.419 176.870 0.066 0.000 1.109 155 L CA -0.166 54.703 54.840 0.049 0.000 0.952 155 L CB 0.633 42.707 42.059 0.025 0.000 1.314 155 L HN 0.646 nan 8.230 nan 0.000 0.427 156 L N 5.655 126.905 121.223 0.045 0.000 2.369 156 L HA 0.401 4.741 4.340 -0.000 0.000 0.279 156 L C -0.487 176.393 176.870 0.016 0.000 1.108 156 L CA 0.281 55.159 54.840 0.063 0.000 0.852 156 L CB 1.225 43.275 42.059 -0.014 0.000 1.169 156 L HN 0.406 nan 8.230 nan 0.000 0.452 157 V N 5.838 125.792 119.914 0.066 0.000 2.349 157 V HA 0.750 4.870 4.120 -0.000 0.000 0.284 157 V C -0.540 175.602 176.094 0.079 0.000 1.014 157 V CA 0.549 62.875 62.300 0.042 0.000 0.826 157 V CB 1.345 33.188 31.823 0.034 0.000 1.009 157 V HN 1.020 nan 8.190 nan 0.000 0.431 158 T N 3.164 117.736 114.554 0.031 0.000 2.900 158 T HA 0.579 4.929 4.350 -0.000 0.000 0.303 158 T C 0.925 175.626 174.700 0.001 0.000 1.142 158 T CA 0.204 62.336 62.100 0.054 0.000 1.007 158 T CB 1.781 70.683 68.868 0.056 0.000 1.156 158 T HN 0.875 nan 8.240 nan 0.000 0.490 159 G N 1.463 110.279 108.800 0.026 0.000 2.712 159 G HA2 0.059 4.019 3.960 -0.000 0.000 0.212 159 G HA3 0.059 4.019 3.960 -0.000 0.000 0.212 159 G C 0.608 175.495 174.900 -0.023 0.000 1.142 159 G CA -0.283 44.819 45.100 0.003 0.000 0.789 159 G HN 0.869 nan 8.290 nan 0.000 0.535 160 N N 0.938 119.616 118.700 -0.036 0.000 2.406 160 N HA -0.002 4.738 4.740 -0.000 0.000 0.274 160 N C 1.309 176.746 175.510 -0.122 0.000 1.249 160 N CA -0.237 52.770 53.050 -0.071 0.000 0.951 160 N CB 0.331 38.767 38.487 -0.086 0.000 1.241 160 N HN 0.004 nan 8.380 nan 0.000 0.485 161 E N 3.445 123.590 120.200 -0.092 0.000 2.114 161 E HA -0.213 4.137 4.350 -0.000 0.000 0.199 161 E C 1.592 178.110 176.600 -0.136 0.000 1.008 161 E CA 1.237 57.575 56.400 -0.104 0.000 0.810 161 E CB 0.106 29.762 29.700 -0.073 0.000 0.739 161 E HN 0.675 nan 8.360 nan 0.000 0.456 162 L N 0.181 121.327 121.223 -0.128 0.000 2.046 162 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 162 L C 2.659 179.401 176.870 -0.214 0.000 1.077 162 L CA 0.987 55.744 54.840 -0.139 0.000 0.747 162 L CB -1.653 40.346 42.059 -0.100 0.000 0.896 162 L HN 0.026 nan 8.230 nan 0.000 0.432 163 V N -0.285 119.450 119.914 -0.299 0.000 2.490 163 V HA -0.256 3.864 4.120 -0.000 0.000 0.250 163 V C 2.785 178.587 176.094 -0.487 0.000 1.061 163 V CA 1.431 63.438 62.300 -0.489 0.000 1.064 163 V CB -0.602 30.697 31.823 -0.873 0.000 0.670 163 V HN 0.352 nan 8.190 nan 0.000 0.461 164 R N 0.206 120.487 120.500 -0.364 0.000 2.056 164 R HA -0.045 4.295 4.340 -0.000 0.000 0.227 164 R C 2.580 178.692 176.300 -0.314 0.000 1.149 164 R CA 1.413 57.317 56.100 -0.327 0.000 0.937 164 R CB -0.328 29.840 30.300 -0.221 0.000 0.835 164 R HN 0.389 nan 8.270 nan 0.000 0.430 165 R N 0.176 120.536 120.500 -0.234 0.000 2.117 165 R HA -0.165 4.175 4.340 -0.000 0.000 0.243 165 R C 2.230 178.393 176.300 -0.229 0.000 1.143 165 R CA 1.317 57.300 56.100 -0.196 0.000 0.968 165 R CB -0.676 29.540 30.300 -0.140 0.000 0.863 165 R HN 0.282 nan 8.270 nan 0.000 0.444 166 A N 1.763 124.428 122.820 -0.259 0.000 1.852 166 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 166 A C 2.090 179.453 177.584 -0.368 0.000 1.215 166 A CA 2.078 53.968 52.037 -0.245 0.000 0.641 166 A CB -0.937 17.936 19.000 -0.212 0.000 0.838 166 A HN 0.452 nan 8.150 nan 0.000 0.450 167 A N -2.980 119.400 122.820 -0.734 0.000 3.894 167 A HA 0.354 4.674 4.320 -0.000 0.000 0.155 167 A C 1.618 178.882 177.584 -0.534 0.000 1.539 167 A CA 1.659 53.153 52.037 -0.906 0.000 1.073 167 A CB -0.555 17.450 19.000 -1.658 0.000 1.250 167 A HN 0.874 nan 8.150 nan 0.000 0.538 168 R N -2.055 118.134 120.500 -0.519 0.000 1.247 168 R HA -0.261 4.079 4.340 -0.000 0.000 0.031 168 R C 1.417 177.553 176.300 -0.274 0.000 0.958 168 R CA 1.805 57.702 56.100 -0.338 0.000 1.979 168 R CB -1.743 28.397 30.300 -0.267 0.000 0.185 168 R HN 0.696 nan 8.270 nan 0.000 0.728 169 N N 0.978 119.534 118.700 -0.240 0.000 2.609 169 N HA -0.054 4.686 4.740 -0.000 0.000 0.190 169 N C -0.344 175.054 175.510 -0.186 0.000 1.157 169 N CA 0.572 53.519 53.050 -0.172 0.000 0.918 169 N CB -0.057 38.356 38.487 -0.124 0.000 0.978 169 N HN 0.169 nan 8.380 nan 0.000 0.448 170 L N 2.903 123.943 121.223 -0.305 0.000 2.361 170 L HA 0.147 4.487 4.340 -0.000 0.000 0.278 170 L C -0.990 175.686 176.870 -0.324 0.000 1.113 170 L CA -0.956 53.653 54.840 -0.385 0.000 0.849 170 L CB 0.632 42.206 42.059 -0.809 0.000 1.155 170 L HN 0.009 nan 8.230 nan 0.000 0.452 171 P HA -0.147 nan 4.420 nan 0.000 0.226 171 P C 0.824 178.172 177.300 0.079 0.000 1.146 171 P CA 1.307 64.409 63.100 0.005 0.000 0.773 171 P CB 0.021 31.778 31.700 0.094 0.000 0.772 172 W N -0.917 120.396 121.300 0.022 0.000 3.067 172 W HA 0.525 5.185 4.660 -0.000 0.000 0.417 172 W C -1.055 175.486 176.519 0.035 0.000 1.029 172 W CA -0.497 56.867 57.345 0.031 0.000 1.992 172 W CB -0.268 29.221 29.460 0.048 0.000 1.122 172 W HN -0.350 nan 8.180 nan 0.000 0.681 173 V N 1.753 121.508 119.914 -0.266 0.000 2.823 173 V HA 0.474 4.594 4.120 -0.000 0.000 0.312 173 V C -0.379 175.608 176.094 -0.178 0.000 1.072 173 V CA -0.867 61.264 62.300 -0.282 0.000 0.937 173 V CB 2.253 33.729 31.823 -0.578 0.000 1.013 173 V HN -0.182 nan 8.190 nan 0.000 0.430 174 V N 2.017 121.858 119.914 -0.121 0.000 2.383 174 V HA 0.257 4.377 4.120 -0.000 0.000 0.264 174 V C 0.361 176.389 176.094 -0.111 0.000 1.001 174 V CA -0.306 61.936 62.300 -0.096 0.000 0.828 174 V CB 1.018 32.814 31.823 -0.046 0.000 1.069 174 V HN 0.956 nan 8.190 nan 0.000 0.451 175 T N 3.944 118.399 114.554 -0.166 0.000 2.903 175 T HA 0.497 4.847 4.350 -0.000 0.000 0.314 175 T C -0.625 174.010 174.700 -0.110 0.000 1.078 175 T CA 0.650 62.646 62.100 -0.173 0.000 1.114 175 T CB 0.448 69.178 68.868 -0.231 0.000 0.987 175 T HN 0.511 nan 8.240 nan 0.000 0.548 176 L N 2.932 124.101 121.223 -0.090 0.000 2.666 176 L HA 0.644 4.984 4.340 -0.000 0.000 0.259 176 L C -0.561 176.284 176.870 -0.043 0.000 0.919 176 L CA -0.363 54.444 54.840 -0.057 0.000 0.927 176 L CB 1.028 43.065 42.059 -0.035 0.000 1.423 176 L HN 0.758 nan 8.230 nan 0.000 0.426 177 A N 6.006 128.805 122.820 -0.036 0.000 2.313 177 A HA 0.646 4.966 4.320 -0.000 0.000 0.261 177 A C -1.831 175.753 177.584 0.000 0.000 1.090 177 A CA -0.511 51.513 52.037 -0.021 0.000 0.807 177 A CB -0.246 18.741 19.000 -0.022 0.000 1.055 177 A HN 0.717 nan 8.150 nan 0.000 0.492 178 P HA -0.185 nan 4.420 nan 0.000 0.216 178 P C 0.472 177.790 177.300 0.031 0.000 1.150 178 P CA 1.622 64.742 63.100 0.034 0.000 0.837 178 P CB 0.079 31.811 31.700 0.053 0.000 0.786 179 E N -0.278 119.936 120.200 0.024 0.000 2.418 179 E HA 0.009 4.359 4.350 -0.000 0.000 0.197 179 E C 2.237 178.850 176.600 0.022 0.000 1.026 179 E CA 1.074 57.489 56.400 0.025 0.000 0.862 179 E CB -1.107 28.603 29.700 0.017 0.000 0.799 179 E HN 0.345 nan 8.360 nan 0.000 0.518 180 G N 0.663 109.470 108.800 0.012 0.000 2.494 180 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.216 180 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.216 180 G C 0.525 175.434 174.900 0.015 0.000 1.140 180 G CA -0.455 44.650 45.100 0.008 0.000 0.801 180 G HN 0.210 nan 8.290 nan 0.000 0.536 181 L N 2.600 123.828 121.223 0.008 0.000 2.908 181 L HA -0.032 4.308 4.340 -0.000 0.000 0.288 181 L C 0.170 177.051 176.870 0.019 0.000 1.067 181 L CA 0.226 55.061 54.840 -0.008 0.000 1.021 181 L CB -0.943 41.089 42.059 -0.044 0.000 1.453 181 L HN 0.545 nan 8.230 nan 0.000 0.448 182 N N 1.430 120.149 118.700 0.032 0.000 2.296 182 N HA 0.377 5.117 4.740 -0.000 0.000 0.294 182 N C 0.692 176.251 175.510 0.081 0.000 1.033 182 N CA -0.470 52.624 53.050 0.075 0.000 0.839 182 N CB 1.670 40.208 38.487 0.085 0.000 1.395 182 N HN 0.191 nan 8.380 nan 0.000 0.479 183 V N 2.568 122.542 119.914 0.099 0.000 2.317 183 V HA -0.348 3.772 4.120 -0.000 0.000 0.251 183 V C 1.705 177.862 176.094 0.104 0.000 1.065 183 V CA 1.765 64.119 62.300 0.090 0.000 1.049 183 V CB -1.089 30.797 31.823 0.104 0.000 0.651 183 V HN 0.863 nan 8.190 nan 0.000 0.450 184 Y N 1.912 122.223 120.300 0.017 0.000 2.014 184 Y HA -0.291 4.259 4.550 -0.000 0.000 0.272 184 Y C 2.241 178.142 175.900 0.002 0.000 1.164 184 Y CA 2.638 60.740 58.100 0.003 0.000 1.114 184 Y CB -0.932 37.513 38.460 -0.025 0.000 0.961 184 Y HN 0.425 nan 8.280 nan 0.000 0.489 185 D N 0.143 120.574 120.400 0.051 0.000 2.133 185 D HA -0.233 4.407 4.640 -0.000 0.000 0.195 185 D C 2.272 178.518 176.300 -0.091 0.000 0.997 185 D CA 2.069 56.037 54.000 -0.053 0.000 0.840 185 D CB -0.366 40.456 40.800 0.037 0.000 0.947 185 D HN 0.497 nan 8.370 nan 0.000 0.452 186 I N -0.114 120.428 120.570 -0.046 0.000 2.113 186 I HA -0.242 3.928 4.170 -0.000 0.000 0.238 186 I C 2.282 178.366 176.117 -0.055 0.000 1.070 186 I CA 0.684 61.961 61.300 -0.040 0.000 1.332 186 I CB -0.289 37.696 38.000 -0.026 0.000 1.044 186 I HN -0.059 nan 8.210 nan 0.000 0.402 187 V N 1.791 121.666 119.914 -0.065 0.000 2.332 187 V HA -0.278 3.842 4.120 -0.000 0.000 0.248 187 V C 2.280 178.304 176.094 -0.116 0.000 1.055 187 V CA 2.222 64.483 62.300 -0.065 0.000 1.038 187 V CB -1.097 30.702 31.823 -0.040 0.000 0.651 187 V HN 0.554 nan 8.190 nan 0.000 0.450 188 R N 1.975 122.328 120.500 -0.244 0.000 2.366 188 R HA -0.009 4.331 4.340 -0.000 0.000 0.201 188 R C 0.327 176.553 176.300 -0.124 0.000 1.057 188 R CA 0.824 56.775 56.100 -0.248 0.000 1.086 188 R CB -0.938 29.078 30.300 -0.474 0.000 0.914 188 R HN 0.621 nan 8.270 nan 0.000 0.476 189 T N -3.263 111.247 114.554 -0.073 0.000 2.900 189 T HA 0.294 4.644 4.350 -0.000 0.000 0.295 189 T C 0.308 175.015 174.700 0.011 0.000 1.044 189 T CA -1.071 61.021 62.100 -0.013 0.000 0.995 189 T CB 2.560 71.429 68.868 0.002 0.000 1.072 189 T HN 0.069 nan 8.240 nan 0.000 0.473 190 E N 1.088 121.310 120.200 0.036 0.000 2.016 190 E HA 0.017 4.367 4.350 -0.000 0.000 0.190 190 E C 0.480 177.111 176.600 0.050 0.000 0.985 190 E CA 0.680 57.104 56.400 0.039 0.000 0.802 190 E CB 0.174 29.899 29.700 0.042 0.000 0.762 190 E HN 0.452 nan 8.360 nan 0.000 0.448 191 R N 0.987 121.533 120.500 0.077 0.000 2.393 191 R HA 0.400 4.740 4.340 -0.000 0.000 0.310 191 R C -0.724 175.636 176.300 0.100 0.000 0.968 191 R CA -0.433 55.720 56.100 0.088 0.000 0.867 191 R CB 1.722 32.087 30.300 0.109 0.000 1.124 191 R HN 0.090 nan 8.270 nan 0.000 0.450 192 L N 3.934 125.208 121.223 0.085 0.000 2.264 192 L HA 0.446 4.786 4.340 -0.000 0.000 0.289 192 L C -1.119 175.818 176.870 0.113 0.000 1.044 192 L CA -0.720 54.170 54.840 0.082 0.000 0.807 192 L CB 1.366 43.458 42.059 0.055 0.000 1.192 192 L HN 0.357 nan 8.230 nan 0.000 0.425 193 V N 6.562 126.562 119.914 0.143 0.000 2.488 193 V HA 0.439 4.559 4.120 -0.000 0.000 0.293 193 V C -0.213 175.999 176.094 0.198 0.000 1.027 193 V CA -0.425 61.989 62.300 0.190 0.000 0.862 193 V CB 1.629 33.623 31.823 0.284 0.000 1.008 193 V HN 0.851 nan 8.190 nan 0.000 0.428 194 M N 2.263 121.971 119.600 0.179 0.000 2.550 194 M HA 0.789 5.269 4.480 -0.000 0.000 0.292 194 M C -0.954 175.451 176.300 0.175 0.000 1.221 194 M CA -0.846 54.571 55.300 0.195 0.000 0.873 194 M CB 2.148 34.860 32.600 0.186 0.000 1.727 194 M HN 0.553 nan 8.290 nan 0.000 0.459 195 D N 1.379 121.897 120.400 0.197 0.000 2.411 195 D HA 0.329 4.969 4.640 -0.000 0.000 0.251 195 D C 0.564 176.965 176.300 0.168 0.000 1.201 195 D CA -0.570 53.502 54.000 0.120 0.000 0.996 195 D CB 0.910 41.815 40.800 0.175 0.000 1.101 195 D HN 0.748 nan 8.370 nan 0.000 0.504 196 L N -0.461 120.838 121.223 0.126 0.000 2.027 196 L HA -0.095 4.245 4.340 -0.000 0.000 0.206 196 L C 1.449 178.452 176.870 0.222 0.000 1.074 196 L CA 1.227 56.189 54.840 0.204 0.000 0.745 196 L CB -0.545 41.598 42.059 0.139 0.000 0.898 196 L HN 0.459 nan 8.230 nan 0.000 0.433 197 D N 0.242 120.736 120.400 0.157 0.000 2.411 197 D HA -0.126 4.514 4.640 -0.000 0.000 0.226 197 D C 1.497 177.880 176.300 0.139 0.000 0.988 197 D CA 1.182 55.261 54.000 0.132 0.000 0.938 197 D CB 0.273 41.135 40.800 0.105 0.000 0.883 197 D HN 0.455 nan 8.370 nan 0.000 0.525 198 A N -0.748 122.183 122.820 0.186 0.000 1.977 198 A HA 0.067 4.387 4.320 -0.000 0.000 0.197 198 A C 1.661 179.394 177.584 0.248 0.000 1.554 198 A CA -0.366 51.779 52.037 0.179 0.000 1.037 198 A CB -0.792 18.307 19.000 0.165 0.000 1.083 198 A HN 0.212 nan 8.150 nan 0.000 0.471 199 W N 1.928 123.319 121.300 0.153 0.000 2.468 199 W HA -0.034 4.626 4.660 -0.000 0.000 0.262 199 W C 1.730 178.376 176.519 0.213 0.000 1.241 199 W CA 1.547 59.031 57.345 0.232 0.000 1.232 199 W CB 0.283 29.858 29.460 0.192 0.000 1.124 199 W HN 0.335 nan 8.180 nan 0.000 0.597 200 E N 0.070 120.397 120.200 0.212 0.000 1.993 200 E HA -0.248 4.102 4.350 -0.000 0.000 0.198 200 E C 2.413 178.998 176.600 -0.025 0.000 0.999 200 E CA 1.874 58.323 56.400 0.082 0.000 0.850 200 E CB -1.322 28.443 29.700 0.108 0.000 0.796 200 E HN 0.135 nan 8.360 nan 0.000 0.482 201 V N 1.827 121.757 119.914 0.028 0.000 2.313 201 V HA -0.296 3.824 4.120 -0.000 0.000 0.253 201 V C 2.295 178.394 176.094 0.009 0.000 1.070 201 V CA 2.653 64.962 62.300 0.014 0.000 1.057 201 V CB -0.757 31.093 31.823 0.046 0.000 0.653 201 V HN 0.402 nan 8.190 nan 0.000 0.450 202 F N 1.869 121.726 119.950 -0.155 0.000 2.087 202 F HA -0.231 4.296 4.527 -0.000 0.000 0.299 202 F C 2.392 178.027 175.800 -0.275 0.000 1.100 202 F CA 2.469 60.342 58.000 -0.212 0.000 1.226 202 F CB -1.062 37.759 39.000 -0.298 0.000 0.983 202 F HN 0.306 nan 8.300 nan 0.000 0.479 203 Q N 0.889 120.285 119.800 -0.674 0.000 2.029 203 Q HA -0.267 4.073 4.340 -0.000 0.000 0.209 203 Q C 2.019 177.771 176.000 -0.413 0.000 0.999 203 Q CA 1.985 57.355 55.803 -0.722 0.000 0.857 203 Q CB -1.360 27.060 28.738 -0.531 0.000 0.926 203 Q HN 0.547 nan 8.270 nan 0.000 0.415 204 N N 0.965 119.521 118.700 -0.239 0.000 2.132 204 N HA -0.182 4.558 4.740 -0.000 0.000 0.191 204 N C 1.392 176.828 175.510 -0.122 0.000 1.015 204 N CA 0.975 53.941 53.050 -0.141 0.000 0.864 204 N CB -0.309 38.130 38.487 -0.079 0.000 1.006 204 N HN 0.296 nan 8.380 nan 0.000 0.430 205 R N 0.328 120.759 120.500 -0.115 0.000 2.340 205 R HA 0.145 4.485 4.340 -0.000 0.000 0.215 205 R C 0.004 176.245 176.300 -0.099 0.000 1.017 205 R CA 0.284 56.348 56.100 -0.059 0.000 1.111 205 R CB 0.149 30.469 30.300 0.033 0.000 1.049 205 R HN 0.160 nan 8.270 nan 0.000 0.490 206 I N -2.217 118.242 120.570 -0.184 0.000 3.206 206 I HA 0.423 4.593 4.170 -0.000 0.000 0.313 206 I C 0.668 176.702 176.117 -0.138 0.000 1.103 206 I CA -1.220 59.969 61.300 -0.185 0.000 0.985 206 I CB 1.529 39.331 38.000 -0.330 0.000 1.240 206 I HN -0.095 nan 8.210 nan 0.000 0.464 207 G N 0.475 109.210 108.800 -0.107 0.000 4.412 207 G HA2 0.631 4.591 3.960 -0.000 0.000 0.262 207 G HA3 0.631 4.591 3.960 -0.000 0.000 0.262 207 G C -0.245 174.617 174.900 -0.064 0.000 1.142 207 G CA -0.051 45.002 45.100 -0.079 0.000 0.783 207 G HN 1.143 nan 8.290 nan 0.000 0.533 208 G N 0.000 108.756 108.800 -0.074 0.000 5.446 208 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 208 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 208 G CA 0.000 nan 45.100 nan 0.000 0.502 208 G HN 0.000 nan 8.290 nan 0.000 0.925