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 2xg2_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 0.038 0.000 0.988 1 M CB 0.000 32.618 32.600 0.030 0.000 1.302 2 K N 1.054 121.478 120.400 0.039 0.000 2.665 2 K HA -0.063 4.257 4.320 -0.000 0.000 0.196 2 K C 1.260 177.885 176.600 0.043 0.000 1.021 2 K CA 0.565 56.873 56.287 0.035 0.000 1.066 2 K CB -0.231 32.290 32.500 0.035 0.000 0.849 2 K HN 0.528 nan 8.250 nan 0.000 0.500 3 E N 0.435 120.668 120.200 0.054 0.000 2.449 3 E HA -0.194 4.156 4.350 -0.000 0.000 0.206 3 E C 0.024 176.652 176.600 0.046 0.000 1.064 3 E CA 0.702 57.145 56.400 0.072 0.000 0.875 3 E CB -0.679 29.068 29.700 0.079 0.000 0.796 3 E HN 0.068 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 0.100 4.220 4.120 -0.000 0.000 0.239 4 V C 1.104 177.188 176.094 -0.016 0.000 1.201 4 V CA 0.377 62.674 62.300 -0.005 0.000 1.254 4 V CB -0.845 30.974 31.823 -0.006 0.000 1.335 4 V HN 0.375 nan 8.190 nan 0.000 0.491 5 A N 4.785 127.578 122.820 -0.046 0.000 2.529 5 A HA 0.522 4.842 4.320 -0.000 0.000 0.243 5 A C 0.353 177.894 177.584 -0.073 0.000 1.781 5 A CA 0.055 52.046 52.037 -0.075 0.000 0.877 5 A CB 0.257 19.138 19.000 -0.198 0.000 1.601 5 A HN 0.680 nan 8.150 nan 0.000 0.674 6 V N -0.851 119.006 119.914 -0.095 0.000 2.595 6 V HA 0.192 4.312 4.120 -0.000 0.000 0.269 6 V C -0.916 175.166 176.094 -0.020 0.000 0.982 6 V CA -0.474 61.800 62.300 -0.043 0.000 0.873 6 V CB 0.418 32.222 31.823 -0.033 0.000 1.051 6 V HN 0.670 nan 8.190 nan 0.000 0.466 7 Y N 3.141 123.357 120.300 -0.140 0.000 2.890 7 Y HA 0.230 4.780 4.550 -0.000 0.000 0.341 7 Y C 0.577 176.421 175.900 -0.093 0.000 1.269 7 Y CA 0.835 58.861 58.100 -0.122 0.000 1.517 7 Y CB 0.681 39.083 38.460 -0.097 0.000 1.314 7 Y HN 0.709 nan 8.280 nan 0.000 0.622 8 Q N 6.284 125.886 119.800 -0.330 0.000 2.616 8 Q HA 0.334 4.674 4.340 -0.000 0.000 0.250 8 Q C -0.744 175.077 176.000 -0.298 0.000 0.991 8 Q CA -0.526 55.133 55.803 -0.240 0.000 0.707 8 Q CB -0.344 28.284 28.738 -0.184 0.000 1.247 8 Q HN 0.700 nan 8.270 nan 0.000 0.491 9 I N 5.827 126.281 120.570 -0.193 0.000 2.730 9 I HA -0.292 3.878 4.170 -0.000 0.000 0.128 9 I C -1.330 174.687 176.117 -0.165 0.000 0.882 9 I CA -0.057 61.163 61.300 -0.133 0.000 2.783 9 I CB 0.175 38.124 38.000 -0.084 0.000 0.550 9 I HN 0.564 nan 8.210 nan 0.000 0.352 10 P HA -0.184 nan 4.420 nan 0.000 0.224 10 P C 0.967 178.235 177.300 -0.054 0.000 1.142 10 P CA 1.469 64.488 63.100 -0.134 0.000 0.778 10 P CB 0.194 31.842 31.700 -0.087 0.000 0.764 11 V N -6.741 113.148 119.914 -0.042 0.000 6.328 11 V HA 0.077 4.197 4.120 -0.000 0.000 0.084 11 V C 0.997 177.076 176.094 -0.026 0.000 1.002 11 V CA -0.182 62.109 62.300 -0.016 0.000 0.700 11 V CB -0.129 31.695 31.823 0.003 0.000 1.005 11 V HN -0.034 nan 8.190 nan 0.000 0.719 12 L N 1.706 122.920 121.223 -0.015 0.000 3.076 12 L HA 0.521 4.861 4.340 -0.000 0.000 0.271 12 L C 1.082 177.950 176.870 -0.004 0.000 1.152 12 L CA 0.878 55.708 54.840 -0.016 0.000 0.996 12 L CB 1.034 43.087 42.059 -0.009 0.000 1.453 12 L HN 0.676 nan 8.230 nan 0.000 0.571 13 S N 1.191 116.897 115.700 0.010 0.000 2.568 13 S HA 0.250 4.720 4.470 -0.000 0.000 0.282 13 S C -2.364 172.266 174.600 0.050 0.000 1.338 13 S CA -1.004 57.216 58.200 0.033 0.000 1.045 13 S CB -0.112 63.121 63.200 0.055 0.000 0.873 13 S HN 0.036 nan 8.310 nan 0.000 0.516 14 P HA -0.053 nan 4.420 nan 0.000 0.257 14 P C -0.042 177.341 177.300 0.138 0.000 1.144 14 P CA 0.512 63.650 63.100 0.064 0.000 0.761 14 P CB -0.018 31.707 31.700 0.041 0.000 0.734 15 S N 2.822 118.580 115.700 0.096 0.000 3.517 15 S HA 0.308 4.778 4.470 -0.000 0.000 0.284 15 S C 1.334 176.044 174.600 0.183 0.000 1.260 15 S CA -0.337 57.945 58.200 0.137 0.000 0.975 15 S CB -0.540 62.673 63.200 0.023 0.000 1.540 15 S HN 0.564 nan 8.310 nan 0.000 0.506 16 G N 2.173 111.164 108.800 0.318 0.000 2.065 16 G HA2 0.075 4.035 3.960 -0.000 0.000 0.396 16 G HA3 0.075 4.035 3.960 -0.000 0.000 0.396 16 G C 0.271 175.179 174.900 0.014 0.000 1.446 16 G CA -0.411 44.691 45.100 0.004 0.000 1.047 16 G HN 0.713 nan 8.290 nan 0.000 0.473 17 R N -1.429 119.023 120.500 -0.079 0.000 2.880 17 R HA 0.139 4.479 4.340 -0.000 0.000 0.189 17 R C -0.312 175.927 176.300 -0.103 0.000 1.460 17 R CA -0.685 55.383 56.100 -0.054 0.000 1.164 17 R CB 0.614 30.884 30.300 -0.049 0.000 1.533 17 R HN 0.437 nan 8.270 nan 0.000 0.666 18 R N 2.224 122.651 120.500 -0.122 0.000 2.873 18 R HA 0.011 4.351 4.340 -0.000 0.000 0.267 18 R C -0.499 175.717 176.300 -0.140 0.000 1.009 18 R CA 1.013 57.014 56.100 -0.165 0.000 1.152 18 R CB 0.492 30.643 30.300 -0.249 0.000 1.047 18 R HN 0.488 nan 8.270 nan 0.000 0.470 19 E N 1.746 121.900 120.200 -0.077 0.000 2.451 19 E HA 0.372 4.722 4.350 -0.000 0.000 0.295 19 E C -1.720 174.945 176.600 0.108 0.000 0.966 19 E CA -0.856 55.547 56.400 0.005 0.000 0.808 19 E CB 0.913 30.614 29.700 0.002 0.000 1.242 19 E HN 0.245 nan 8.360 nan 0.000 0.412 20 L N 1.860 123.200 121.223 0.194 0.000 2.445 20 L HA 0.760 5.100 4.340 -0.000 0.000 0.262 20 L C 0.308 177.266 176.870 0.146 0.000 0.974 20 L CA 0.208 55.172 54.840 0.205 0.000 0.822 20 L CB 1.830 44.090 42.059 0.335 0.000 1.339 20 L HN 0.994 nan 8.230 nan 0.000 0.409 21 A N 3.130 126.002 122.820 0.088 0.000 4.966 21 A HA -0.171 4.149 4.320 -0.000 0.000 1.014 21 A C 1.451 179.076 177.584 0.067 0.000 1.718 21 A CA 1.874 53.946 52.037 0.059 0.000 3.409 21 A CB -1.493 17.526 19.000 0.031 0.000 1.717 21 A HN 1.877 nan 8.150 nan 0.000 1.039 22 A N -0.971 121.879 122.820 0.051 0.000 2.255 22 A HA 0.172 4.492 4.320 -0.000 0.000 0.206 22 A C 0.840 178.472 177.584 0.079 0.000 1.193 22 A CA 1.306 53.377 52.037 0.057 0.000 0.794 22 A CB -0.740 18.285 19.000 0.041 0.000 0.794 22 A HN 0.610 nan 8.150 nan 0.000 0.481 23 D N -0.141 120.315 120.400 0.093 0.000 2.355 23 D HA 0.013 4.653 4.640 -0.000 0.000 0.253 23 D C 0.902 177.323 176.300 0.203 0.000 1.187 23 D CA 0.138 54.221 54.000 0.138 0.000 0.900 23 D CB 0.398 41.267 40.800 0.116 0.000 0.915 23 D HN 0.423 nan 8.370 nan 0.000 0.516 24 L N 0.254 121.567 121.223 0.149 0.000 2.923 24 L HA 0.178 4.518 4.340 -0.000 0.000 0.161 24 L C -2.139 174.792 176.870 0.101 0.000 1.202 24 L CA 0.235 55.157 54.840 0.136 0.000 0.920 24 L CB -0.358 41.771 42.059 0.117 0.000 1.773 24 L HN -0.215 nan 8.230 nan 0.000 0.532 25 P HA 0.267 nan 4.420 nan 0.000 0.269 25 P C 0.133 177.468 177.300 0.059 0.000 1.857 25 P CA 0.165 63.304 63.100 0.065 0.000 1.213 25 P CB 0.434 32.165 31.700 0.052 0.000 1.702 26 A N 0.724 123.584 122.820 0.066 0.000 2.310 26 A HA -0.119 4.201 4.320 -0.000 0.000 0.206 26 A C 0.674 178.289 177.584 0.052 0.000 1.253 26 A CA 0.512 52.583 52.037 0.056 0.000 0.768 26 A CB -1.132 17.904 19.000 0.060 0.000 0.755 26 A HN 0.416 nan 8.150 nan 0.000 0.505 27 E N -1.213 119.018 120.200 0.052 0.000 2.484 27 E HA -0.193 4.157 4.350 -0.000 0.000 0.181 27 E C -0.419 176.215 176.600 0.056 0.000 1.458 27 E CA 0.471 56.901 56.400 0.049 0.000 0.667 27 E CB -1.874 27.851 29.700 0.041 0.000 1.125 27 E HN 0.833 nan 8.360 nan 0.000 0.384 28 I N -0.856 119.751 120.570 0.062 0.000 2.996 28 I HA -0.046 4.124 4.170 -0.000 0.000 0.310 28 I C 0.598 176.759 176.117 0.073 0.000 1.225 28 I CA 0.335 61.677 61.300 0.070 0.000 1.442 28 I CB 0.232 38.275 38.000 0.071 0.000 1.334 28 I HN 0.184 nan 8.210 nan 0.000 0.550 29 N N 9.015 127.765 118.700 0.084 0.000 2.462 29 N HA 0.311 5.051 4.740 -0.000 0.000 0.242 29 N C -1.551 174.031 175.510 0.120 0.000 1.010 29 N CA -2.408 50.703 53.050 0.101 0.000 0.939 29 N CB 1.202 39.754 38.487 0.108 0.000 1.127 29 N HN 0.469 nan 8.380 nan 0.000 0.509 30 P HA -0.154 nan 4.420 nan 0.000 0.217 30 P C 1.057 178.463 177.300 0.178 0.000 1.150 30 P CA 1.307 64.485 63.100 0.130 0.000 0.832 30 P CB 0.225 31.985 31.700 0.100 0.000 0.787 31 H N -0.029 119.107 119.070 0.110 0.000 2.456 31 H HA -0.029 4.527 4.556 -0.000 0.000 0.296 31 H C 2.044 177.539 175.328 0.277 0.000 1.079 31 H CA 1.097 57.239 56.048 0.156 0.000 1.322 31 H CB -0.770 29.041 29.762 0.081 0.000 1.388 31 H HN 0.017 nan 8.280 nan 0.000 0.538 32 L N -0.814 120.493 121.223 0.140 0.000 2.240 32 L HA -0.027 4.313 4.340 -0.000 0.000 0.211 32 L C 1.466 178.384 176.870 0.079 0.000 1.106 32 L CA 0.480 55.373 54.840 0.088 0.000 0.793 32 L CB -0.063 42.067 42.059 0.119 0.000 0.927 32 L HN 0.253 nan 8.230 nan 0.000 0.446 33 L N -1.034 120.260 121.223 0.118 0.000 2.093 33 L HA -0.178 4.161 4.340 -0.000 0.000 0.208 33 L C 2.005 178.964 176.870 0.148 0.000 1.085 33 L CA 1.747 56.660 54.840 0.122 0.000 0.755 33 L CB -0.983 41.152 42.059 0.128 0.000 0.904 33 L HN 0.492 nan 8.230 nan 0.000 0.435 34 W N 1.035 122.312 121.300 -0.037 0.000 2.329 34 W HA -0.205 4.455 4.660 -0.000 0.000 0.324 34 W C 2.433 178.933 176.519 -0.031 0.000 1.222 34 W CA 1.897 59.219 57.345 -0.038 0.000 1.270 34 W CB -0.343 29.055 29.460 -0.104 0.000 1.167 34 W HN 0.152 nan 8.180 nan 0.000 0.467 35 E N -0.246 119.903 120.200 -0.084 0.000 2.197 35 E HA -0.295 4.055 4.350 -0.000 0.000 0.205 35 E C 1.999 178.513 176.600 -0.143 0.000 1.029 35 E CA 2.286 58.533 56.400 -0.254 0.000 0.828 35 E CB -0.692 28.977 29.700 -0.053 0.000 0.737 35 E HN 0.305 nan 8.360 nan 0.000 0.464 36 V N 0.579 120.473 119.914 -0.032 0.000 2.488 36 V HA -0.156 3.964 4.120 -0.000 0.000 0.246 36 V C 2.341 178.513 176.094 0.131 0.000 1.046 36 V CA 0.985 63.340 62.300 0.091 0.000 1.053 36 V CB -0.043 31.837 31.823 0.095 0.000 0.679 36 V HN 0.087 nan 8.190 nan 0.000 0.458 37 V N 0.194 120.123 119.914 0.025 0.000 2.515 37 V HA -0.212 3.908 4.120 -0.000 0.000 0.250 37 V C 2.492 178.509 176.094 -0.128 0.000 1.058 37 V CA 2.125 64.442 62.300 0.028 0.000 1.064 37 V CB -0.817 31.074 31.823 0.113 0.000 0.675 37 V HN 0.484 nan 8.190 nan 0.000 0.461 38 R N -0.694 119.628 120.500 -0.296 0.000 2.070 38 R HA -0.256 4.084 4.340 -0.000 0.000 0.232 38 R C 2.203 178.443 176.300 -0.099 0.000 1.138 38 R CA 2.425 58.320 56.100 -0.343 0.000 0.936 38 R CB -0.522 29.358 30.300 -0.700 0.000 0.839 38 R HN 0.603 nan 8.270 nan 0.000 0.429 39 W N 1.839 123.032 121.300 -0.178 0.000 2.321 39 W HA -0.245 4.415 4.660 -0.000 0.000 0.306 39 W C 1.955 178.332 176.519 -0.237 0.000 1.217 39 W CA 1.872 59.070 57.345 -0.244 0.000 1.257 39 W CB -0.335 28.899 29.460 -0.378 0.000 1.145 39 W HN 0.244 nan 8.180 nan 0.000 0.509 40 Q N -0.100 119.456 119.800 -0.406 0.000 2.050 40 Q HA -0.221 4.119 4.340 -0.000 0.000 0.202 40 Q C 2.379 178.042 176.000 -0.560 0.000 0.980 40 Q CA 2.219 57.637 55.803 -0.642 0.000 0.840 40 Q CB -0.649 27.907 28.738 -0.303 0.000 0.898 40 Q HN 0.397 nan 8.270 nan 0.000 0.424 41 L N -0.378 120.585 121.223 -0.433 0.000 2.217 41 L HA -0.100 4.240 4.340 -0.000 0.000 0.211 41 L C 2.351 179.043 176.870 -0.297 0.000 1.107 41 L CA 0.656 55.257 54.840 -0.398 0.000 0.783 41 L CB -0.427 41.420 42.059 -0.353 0.000 0.919 41 L HN 0.209 nan 8.230 nan 0.000 0.442 42 A N 0.900 123.581 122.820 -0.232 0.000 1.874 42 A HA -0.200 4.120 4.320 -0.000 0.000 0.214 42 A C 2.361 179.868 177.584 -0.128 0.000 1.189 42 A CA 1.531 53.502 52.037 -0.111 0.000 0.615 42 A CB -0.390 18.685 19.000 0.126 0.000 0.830 42 A HN 0.378 nan 8.150 nan 0.000 0.443 43 K N 0.804 121.018 120.400 -0.309 0.000 2.113 43 K HA -0.242 4.078 4.320 -0.000 0.000 0.208 43 K C 1.903 178.352 176.600 -0.252 0.000 1.047 43 K CA 1.901 57.977 56.287 -0.351 0.000 0.928 43 K CB -0.337 31.694 32.500 -0.782 0.000 0.716 43 K HN 0.551 nan 8.250 nan 0.000 0.446 44 R N 0.745 121.071 120.500 -0.289 0.000 2.313 44 R HA 0.060 4.400 4.340 -0.000 0.000 0.199 44 R C 0.468 176.679 176.300 -0.148 0.000 0.958 44 R CA -0.216 55.752 56.100 -0.219 0.000 1.047 44 R CB -0.199 29.947 30.300 -0.256 0.000 0.955 44 R HN 0.015 nan 8.270 nan 0.000 0.481 45 R N 1.319 121.743 120.500 -0.127 0.000 2.522 45 R HA -0.009 4.331 4.340 -0.000 0.000 0.284 45 R C 0.801 177.098 176.300 -0.005 0.000 1.032 45 R CA -0.081 55.960 56.100 -0.098 0.000 1.049 45 R CB 0.673 30.869 30.300 -0.174 0.000 0.956 45 R HN 0.087 nan 8.270 nan 0.000 0.422 46 R N 3.086 123.576 120.500 -0.017 0.000 2.092 46 R HA -0.020 4.320 4.340 -0.000 0.000 0.231 46 R C 0.570 176.914 176.300 0.074 0.000 1.119 46 R CA 1.535 57.643 56.100 0.013 0.000 0.970 46 R CB -0.357 29.938 30.300 -0.009 0.000 0.864 46 R HN 0.990 nan 8.270 nan 0.000 0.440 47 G N 0.204 109.089 108.800 0.140 0.000 2.372 47 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.297 47 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.297 47 G C 0.186 175.151 174.900 0.108 0.000 1.005 47 G CA 0.822 46.061 45.100 0.233 0.000 1.173 47 G HN 0.510 nan 8.290 nan 0.000 0.511 48 T N -3.363 111.234 114.554 0.073 0.000 3.293 48 T HA 0.684 5.034 4.350 -0.000 0.000 0.276 48 T C 0.600 175.322 174.700 0.035 0.000 1.003 48 T CA 0.642 62.766 62.100 0.039 0.000 0.916 48 T CB 1.143 70.023 68.868 0.021 0.000 1.134 48 T HN 1.604 nan 8.240 nan 0.000 0.530 49 A N 1.664 124.515 122.820 0.052 0.000 2.253 49 A HA 0.749 5.069 4.320 -0.000 0.000 0.316 49 A C 0.463 178.068 177.584 0.035 0.000 1.327 49 A CA -0.632 51.430 52.037 0.042 0.000 0.917 49 A CB 0.554 19.587 19.000 0.054 0.000 1.162 49 A HN 0.638 nan 8.150 nan 0.000 0.535 50 S N 2.057 117.770 115.700 0.022 0.000 2.726 50 S HA 0.944 5.414 4.470 -0.000 0.000 0.308 50 S C -0.098 174.509 174.600 0.013 0.000 1.115 50 S CA 0.282 58.491 58.200 0.015 0.000 0.965 50 S CB 1.888 65.091 63.200 0.005 0.000 1.145 50 S HN 1.730 nan 8.310 nan 0.000 0.532 51 T N -1.156 113.403 114.554 0.009 0.000 2.802 51 T HA 0.547 4.897 4.350 -0.000 0.000 0.311 51 T C -1.732 172.964 174.700 -0.007 0.000 1.405 51 T CA -1.111 60.991 62.100 0.004 0.000 1.016 51 T CB 1.084 69.961 68.868 0.014 0.000 1.352 51 T HN 0.737 nan 8.240 nan 0.000 0.498 52 K N 1.422 121.811 120.400 -0.018 0.000 2.164 52 K HA 0.647 4.967 4.320 -0.000 0.000 0.258 52 K C 0.401 176.982 176.600 -0.031 0.000 0.951 52 K CA -0.854 55.414 56.287 -0.031 0.000 0.844 52 K CB 1.750 34.217 32.500 -0.054 0.000 1.099 52 K HN 0.888 nan 8.250 nan 0.000 0.435 53 T N -1.682 112.852 114.554 -0.033 0.000 2.881 53 T HA 0.143 4.493 4.350 -0.000 0.000 0.278 53 T C 1.171 175.847 174.700 -0.041 0.000 0.982 53 T CA -0.820 61.257 62.100 -0.039 0.000 0.989 53 T CB 0.937 69.784 68.868 -0.035 0.000 1.058 53 T HN 0.747 nan 8.240 nan 0.000 0.529 54 R N 0.228 120.706 120.500 -0.036 0.000 2.371 54 R HA -0.010 4.330 4.340 -0.000 0.000 0.226 54 R C 1.775 178.058 176.300 -0.028 0.000 1.132 54 R CA 1.423 57.511 56.100 -0.020 0.000 1.027 54 R CB -0.969 29.325 30.300 -0.010 0.000 0.848 54 R HN 0.734 nan 8.270 nan 0.000 0.479 55 G N 0.969 109.747 108.800 -0.035 0.000 2.719 55 G HA2 -0.087 3.872 3.960 -0.000 0.000 0.211 55 G HA3 -0.087 3.872 3.960 -0.000 0.000 0.211 55 G C 0.849 175.720 174.900 -0.048 0.000 1.140 55 G CA -0.174 44.905 45.100 -0.035 0.000 0.790 55 G HN 0.454 nan 8.290 nan 0.000 0.529 56 E N 0.198 120.364 120.200 -0.057 0.000 2.474 56 E HA 0.192 4.542 4.350 -0.000 0.000 0.195 56 E C 0.052 176.586 176.600 -0.109 0.000 1.039 56 E CA -0.323 56.036 56.400 -0.068 0.000 0.881 56 E CB 1.025 30.693 29.700 -0.053 0.000 0.970 56 E HN 0.146 nan 8.360 nan 0.000 0.486 57 V N 1.767 121.598 119.914 -0.139 0.000 2.686 57 V HA 0.067 4.187 4.120 -0.000 0.000 0.295 57 V C 1.441 177.329 176.094 -0.343 0.000 1.055 57 V CA 0.386 62.530 62.300 -0.261 0.000 1.050 57 V CB 1.349 33.014 31.823 -0.263 0.000 0.984 57 V HN 0.257 nan 8.190 nan 0.000 0.482 58 A N 3.588 126.114 122.820 -0.490 0.000 2.186 58 A HA -0.096 4.224 4.320 -0.000 0.000 0.219 58 A C 0.751 178.158 177.584 -0.294 0.000 1.159 58 A CA 0.918 52.724 52.037 -0.385 0.000 0.680 58 A CB -0.704 18.090 19.000 -0.343 0.000 0.787 58 A HN 0.769 nan 8.150 nan 0.000 0.467 59 Y N -0.246 120.015 120.300 -0.065 0.000 2.357 59 Y HA 0.300 4.850 4.550 -0.000 0.000 0.340 59 Y C 1.291 177.143 175.900 -0.080 0.000 1.260 59 Y CA -0.121 57.929 58.100 -0.085 0.000 1.425 59 Y CB 0.451 38.837 38.460 -0.124 0.000 1.326 59 Y HN 0.112 nan 8.280 nan 0.000 0.580 60 S N 0.223 115.987 115.700 0.106 0.000 2.603 60 S HA 0.272 4.742 4.470 -0.000 0.000 0.268 60 S C 1.038 175.636 174.600 -0.004 0.000 1.317 60 S CA -0.258 57.956 58.200 0.023 0.000 1.012 60 S CB 0.686 63.888 63.200 0.002 0.000 0.926 60 S HN 0.907 nan 8.310 nan 0.000 0.539 61 G N 2.348 111.138 108.800 -0.017 0.000 3.233 61 G HA2 0.115 4.075 3.960 -0.000 0.000 0.227 61 G HA3 0.115 4.075 3.960 -0.000 0.000 0.227 61 G C 0.559 175.434 174.900 -0.043 0.000 1.175 61 G CA -0.392 44.690 45.100 -0.030 0.000 0.781 61 G HN 0.697 nan 8.290 nan 0.000 0.542 62 R N 0.745 121.216 120.500 -0.048 0.000 2.734 62 R HA 0.134 4.474 4.340 -0.000 0.000 0.266 62 R C 0.110 176.364 176.300 -0.078 0.000 1.044 62 R CA -0.161 55.909 56.100 -0.049 0.000 1.128 62 R CB 0.399 30.672 30.300 -0.045 0.000 1.010 62 R HN 0.101 nan 8.270 nan 0.000 0.461 63 K N 3.999 124.360 120.400 -0.065 0.000 2.284 63 K HA 0.003 4.323 4.320 -0.000 0.000 0.287 63 K C 1.312 177.838 176.600 -0.123 0.000 1.081 63 K CA -0.368 55.863 56.287 -0.094 0.000 0.910 63 K CB 0.606 33.074 32.500 -0.054 0.000 1.088 63 K HN 0.522 nan 8.250 nan 0.000 0.478 64 I N 5.448 125.871 120.570 -0.245 0.000 2.141 64 I HA -0.276 3.894 4.170 -0.000 0.000 0.243 64 I C -0.000 176.036 176.117 -0.135 0.000 1.035 64 I CA 1.892 62.997 61.300 -0.325 0.000 1.302 64 I CB 0.007 37.614 38.000 -0.656 0.000 1.006 64 I HN 0.681 nan 8.210 nan 0.000 0.413 65 W N -4.045 117.289 121.300 0.058 0.000 3.419 65 W HA 0.291 4.951 4.660 -0.000 0.000 0.298 65 W C -2.102 174.436 176.519 0.033 0.000 1.260 65 W CA -1.497 55.874 57.345 0.044 0.000 1.199 65 W CB -0.405 29.087 29.460 0.053 0.000 1.349 65 W HN -0.259 nan 8.180 nan 0.000 0.557 66 P HA -0.384 nan 4.420 nan 0.000 0.233 66 P C 0.867 178.241 177.300 0.123 0.000 1.149 66 P CA 3.949 67.151 63.100 0.169 0.000 0.903 66 P CB 0.011 31.797 31.700 0.143 0.000 0.763 67 Q N -4.997 114.920 119.800 0.195 0.000 2.493 67 Q HA -0.235 4.105 4.340 -0.000 0.000 0.278 67 Q C 0.006 176.001 176.000 -0.008 0.000 1.198 67 Q CA 1.258 57.113 55.803 0.087 0.000 0.880 67 Q CB -1.351 27.400 28.738 0.022 0.000 1.260 67 Q HN 0.129 nan 8.270 nan 0.000 0.470 68 K N -1.410 118.973 120.400 -0.029 0.000 1.649 68 K HA 0.236 4.556 4.320 -0.000 0.000 0.278 68 K C -0.195 176.244 176.600 -0.268 0.000 0.742 68 K CA 0.150 56.276 56.287 -0.269 0.000 0.389 68 K CB -0.654 31.577 32.500 -0.449 0.000 2.624 68 K HN 0.262 nan 8.250 nan 0.000 0.916 69 H N 1.247 120.333 119.070 0.027 0.000 2.602 69 H HA 0.021 4.577 4.556 -0.000 0.000 0.285 69 H C 0.864 176.182 175.328 -0.016 0.000 1.093 69 H CA 1.022 57.073 56.048 0.004 0.000 1.201 69 H CB -0.355 29.410 29.762 0.004 0.000 1.294 69 H HN 0.329 nan 8.280 nan 0.000 0.633 70 T N -1.134 113.419 114.554 -0.001 0.000 2.777 70 T HA -0.027 4.323 4.350 -0.000 0.000 0.266 70 T C 2.219 176.850 174.700 -0.113 0.000 1.040 70 T CA 1.360 63.416 62.100 -0.074 0.000 1.141 70 T CB -0.218 68.560 68.868 -0.149 0.000 0.868 70 T HN 0.743 nan 8.240 nan 0.000 0.444 71 G N 0.801 109.546 108.800 -0.091 0.000 2.232 71 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.226 71 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.226 71 G C 0.469 175.289 174.900 -0.132 0.000 0.996 71 G CA -0.278 44.769 45.100 -0.087 0.000 0.626 71 G HN 0.321 nan 8.290 nan 0.000 0.509 72 R N 0.656 121.003 120.500 -0.256 0.000 2.571 72 R HA 0.762 5.102 4.340 -0.000 0.000 0.259 72 R C 0.566 176.852 176.300 -0.023 0.000 1.226 72 R CA 0.223 56.131 56.100 -0.319 0.000 1.157 72 R CB -0.022 29.616 30.300 -1.103 0.000 1.220 72 R HN 0.749 nan 8.270 nan 0.000 0.605 73 A N 1.379 124.317 122.820 0.196 0.000 2.274 73 A HA 0.310 4.630 4.320 -0.000 0.000 0.309 73 A C -0.102 177.509 177.584 0.045 0.000 1.226 73 A CA -0.667 51.439 52.037 0.116 0.000 0.853 73 A CB 0.206 19.206 19.000 -0.000 0.000 1.146 73 A HN 0.664 nan 8.150 nan 0.000 0.518 74 R N 2.905 123.392 120.500 -0.023 0.000 2.489 74 R HA -0.004 4.336 4.340 -0.000 0.000 0.287 74 R C -0.971 175.025 176.300 -0.506 0.000 0.902 74 R CA 0.965 56.986 56.100 -0.130 0.000 1.136 74 R CB -0.264 29.982 30.300 -0.090 0.000 0.872 74 R HN 0.699 nan 8.270 nan 0.000 0.421 75 H N 1.197 120.091 119.070 -0.293 0.000 2.961 75 H HA 0.364 4.920 4.556 -0.000 0.000 0.371 75 H C 0.314 175.484 175.328 -0.263 0.000 1.190 75 H CA -0.304 55.540 56.048 -0.339 0.000 1.138 75 H CB 2.071 31.457 29.762 -0.627 0.000 1.816 75 H HN 0.751 nan 8.280 nan 0.000 0.551 76 G N 0.542 109.358 108.800 0.027 0.000 3.226 76 G HA2 0.083 4.043 3.960 -0.000 0.000 0.190 76 G HA3 0.083 4.043 3.960 -0.000 0.000 0.190 76 G C -0.164 174.668 174.900 -0.112 0.000 1.988 76 G CA -0.196 44.880 45.100 -0.039 0.000 0.859 76 G HN 0.678 nan 8.290 nan 0.000 0.631 77 D N 0.015 120.351 120.400 -0.106 0.000 2.326 77 D HA 0.197 4.837 4.640 -0.000 0.000 0.251 77 D C 1.369 177.446 176.300 -0.372 0.000 1.023 77 D CA -0.661 53.216 54.000 -0.205 0.000 0.966 77 D CB 2.071 42.802 40.800 -0.115 0.000 1.156 77 D HN 0.460 nan 8.370 nan 0.000 0.494 78 I N -3.029 117.167 120.570 -0.623 0.000 3.550 78 I HA 0.189 4.359 4.170 -0.000 0.000 0.295 78 I C 1.298 177.136 176.117 -0.465 0.000 1.291 78 I CA 0.101 60.732 61.300 -1.114 0.000 1.298 78 I CB -0.329 36.995 38.000 -1.127 0.000 1.026 78 I HN 0.379 nan 8.210 nan 0.000 0.491 79 G N 1.017 109.770 108.800 -0.077 0.000 2.939 79 G HA2 0.410 4.370 3.960 -0.000 0.000 0.210 79 G HA3 0.410 4.370 3.960 -0.000 0.000 0.210 79 G C 0.875 175.837 174.900 0.104 0.000 1.160 79 G CA 0.272 45.465 45.100 0.154 0.000 0.770 79 G HN 0.551 nan 8.290 nan 0.000 0.543 80 A N 1.684 124.572 122.820 0.113 0.000 2.561 80 A HA 0.356 4.676 4.320 -0.000 0.000 0.234 80 A C -0.145 177.541 177.584 0.169 0.000 1.055 80 A CA -0.361 51.771 52.037 0.159 0.000 0.756 80 A CB 0.532 19.688 19.000 0.259 0.000 0.986 80 A HN 0.175 nan 8.150 nan 0.000 0.505 81 P HA -0.138 nan 4.420 nan 0.000 0.226 81 P C 0.707 178.028 177.300 0.035 0.000 1.146 81 P CA 1.205 64.328 63.100 0.038 0.000 0.773 81 P CB -0.276 31.407 31.700 -0.030 0.000 0.772 82 I N -6.270 114.311 120.570 0.019 0.000 3.837 82 I HA 0.338 4.508 4.170 -0.000 0.000 0.332 82 I C 0.230 176.238 176.117 -0.181 0.000 1.484 82 I CA -0.301 60.951 61.300 -0.080 0.000 1.223 82 I CB -0.978 36.942 38.000 -0.133 0.000 1.257 82 I HN -0.314 nan 8.210 nan 0.000 0.421 83 F N 0.169 120.089 119.950 -0.050 0.000 2.775 83 F HA 0.330 4.857 4.527 -0.000 0.000 0.313 83 F C 1.310 177.082 175.800 -0.047 0.000 1.121 83 F CA -0.110 57.842 58.000 -0.079 0.000 1.206 83 F CB 0.861 39.786 39.000 -0.126 0.000 1.052 83 F HN 0.047 nan 8.300 nan 0.000 0.524 84 V N 0.356 120.353 119.914 0.138 0.000 0.631 84 V HA -0.438 3.682 4.120 -0.000 0.000 0.092 84 V C 2.065 178.236 176.094 0.128 0.000 1.502 84 V CA 2.024 64.389 62.300 0.107 0.000 3.284 84 V CB -1.541 30.340 31.823 0.097 0.000 0.547 84 V HN 0.406 nan 8.190 nan 0.000 0.554 85 G N 0.785 109.671 108.800 0.144 0.000 2.559 85 G HA2 0.286 4.246 3.960 -0.000 0.000 0.216 85 G HA3 0.286 4.246 3.960 -0.000 0.000 0.216 85 G C 0.736 175.835 174.900 0.333 0.000 1.126 85 G CA 1.079 46.317 45.100 0.229 0.000 0.778 85 G HN 1.427 nan 8.290 nan 0.000 0.543 86 G N -0.122 108.824 108.800 0.244 0.000 2.855 86 G HA2 0.403 4.363 3.960 -0.000 0.000 0.248 86 G HA3 0.403 4.363 3.960 -0.000 0.000 0.248 86 G C 0.746 175.711 174.900 0.108 0.000 1.243 86 G CA 0.093 45.313 45.100 0.200 0.000 0.881 86 G HN 0.455 nan 8.290 nan 0.000 0.598 87 G N -2.060 106.778 108.800 0.062 0.000 2.580 87 G HA2 0.525 4.485 3.960 -0.000 0.000 0.278 87 G HA3 0.525 4.485 3.960 -0.000 0.000 0.278 87 G C -0.210 174.690 174.900 0.000 0.000 1.212 87 G CA 0.291 45.396 45.100 0.008 0.000 0.939 87 G HN 1.397 nan 8.290 nan 0.000 0.513 88 V N -0.321 119.583 119.914 -0.017 0.000 2.547 88 V HA 0.670 4.790 4.120 -0.000 0.000 0.299 88 V C -0.145 175.908 176.094 -0.068 0.000 1.040 88 V CA -0.773 61.513 62.300 -0.023 0.000 0.913 88 V CB 1.679 33.502 31.823 0.000 0.000 0.992 88 V HN 0.525 nan 8.190 nan 0.000 0.449 89 V N 6.864 126.711 119.914 -0.111 0.000 2.498 89 V HA 0.378 4.498 4.120 -0.000 0.000 0.279 89 V C 0.246 176.237 176.094 -0.173 0.000 1.048 89 V CA -0.246 61.882 62.300 -0.287 0.000 0.967 89 V CB 0.300 31.912 31.823 -0.351 0.000 0.988 89 V HN 1.012 nan 8.190 nan 0.000 0.473 90 F N 2.374 122.330 119.950 0.010 0.000 2.861 90 F HA -0.180 4.347 4.527 -0.000 0.000 0.230 90 F C 1.328 177.134 175.800 0.010 0.000 1.020 90 F CA 0.876 58.881 58.000 0.008 0.000 0.852 90 F CB -1.720 37.285 39.000 0.009 0.000 0.724 90 F HN 0.635 nan 8.300 nan 0.000 0.843 91 G N 0.141 109.022 108.800 0.134 0.000 2.557 91 G HA2 0.653 4.613 3.960 -0.000 0.000 0.292 91 G HA3 0.653 4.613 3.960 -0.000 0.000 0.292 91 G C -2.264 172.688 174.900 0.087 0.000 1.237 91 G CA -1.223 43.932 45.100 0.092 0.000 0.978 91 G HN 0.159 nan 8.290 nan 0.000 0.498 92 P HA 0.328 nan 4.420 nan 0.000 0.275 92 P C -1.004 176.320 177.300 0.040 0.000 1.228 92 P CA -0.170 62.965 63.100 0.058 0.000 0.786 92 P CB 1.431 33.169 31.700 0.063 0.000 0.927 93 K N 1.883 122.299 120.400 0.027 0.000 2.395 93 K HA 0.476 4.796 4.320 -0.000 0.000 0.247 93 K C -2.444 174.157 176.600 0.002 0.000 0.973 93 K CA -2.322 53.973 56.287 0.013 0.000 0.828 93 K CB 1.185 33.689 32.500 0.008 0.000 1.272 93 K HN 0.363 nan 8.250 nan 0.000 0.439 94 P HA 0.058 nan 4.420 nan 0.000 0.266 94 P C -0.594 176.681 177.300 -0.043 0.000 1.195 94 P CA 0.164 63.262 63.100 -0.004 0.000 0.768 94 P CB 0.561 32.260 31.700 -0.002 0.000 0.838 95 R N 0.021 120.477 120.500 -0.075 0.000 2.692 95 R HA 0.480 4.820 4.340 -0.000 0.000 0.269 95 R C -1.620 174.544 176.300 -0.226 0.000 1.030 95 R CA -0.982 55.011 56.100 -0.178 0.000 0.882 95 R CB 0.610 30.738 30.300 -0.288 0.000 1.250 95 R HN 0.189 nan 8.270 nan 0.000 0.465 96 D N 0.888 121.165 120.400 -0.205 0.000 2.295 96 D HA 0.184 4.824 4.640 -0.000 0.000 0.248 96 D C -0.525 175.666 176.300 -0.181 0.000 1.154 96 D CA -0.268 53.661 54.000 -0.117 0.000 0.857 96 D CB 0.610 41.382 40.800 -0.047 0.000 1.117 96 D HN 0.535 nan 8.370 nan 0.000 0.468 97 Y N 1.616 121.927 120.300 0.019 0.000 2.457 97 Y HA 0.117 4.667 4.550 -0.000 0.000 0.263 97 Y C 1.289 177.266 175.900 0.128 0.000 1.164 97 Y CA -0.173 57.952 58.100 0.041 0.000 1.274 97 Y CB 0.064 38.529 38.460 0.008 0.000 1.097 97 Y HN 0.328 nan 8.280 nan 0.000 0.523 98 S N 0.340 116.179 115.700 0.232 0.000 2.645 98 S HA 0.543 5.013 4.470 -0.000 0.000 0.266 98 S C -0.906 173.943 174.600 0.415 0.000 1.258 98 S CA -0.355 57.985 58.200 0.233 0.000 0.990 98 S CB 0.910 64.142 63.200 0.054 0.000 0.967 98 S HN 0.259 nan 8.310 nan 0.000 0.556 99 Y N -3.074 117.330 120.300 0.174 0.000 2.573 99 Y HA 0.494 5.044 4.550 -0.000 0.000 0.328 99 Y C -0.908 175.161 175.900 0.281 0.000 1.170 99 Y CA -1.305 56.901 58.100 0.176 0.000 1.078 99 Y CB 0.009 38.552 38.460 0.138 0.000 1.341 99 Y HN 0.622 nan 8.280 nan 0.000 0.459 100 T N 3.676 118.309 114.554 0.132 0.000 2.848 100 T HA 0.322 4.672 4.350 -0.000 0.000 0.283 100 T C -0.146 174.433 174.700 -0.201 0.000 0.919 100 T CA -0.238 61.853 62.100 -0.015 0.000 1.071 100 T CB -0.119 68.753 68.868 0.008 0.000 0.912 100 T HN 0.665 nan 8.240 nan 0.000 0.570 101 L N 5.604 126.441 121.223 -0.642 0.000 2.455 101 L HA 0.321 4.661 4.340 -0.000 0.000 0.272 101 L C -2.241 174.337 176.870 -0.487 0.000 1.174 101 L CA -2.060 52.372 54.840 -0.680 0.000 0.869 101 L CB -0.005 41.255 42.059 -1.330 0.000 1.130 101 L HN 0.300 nan 8.230 nan 0.000 0.474 102 P HA -0.055 nan 4.420 nan 0.000 0.255 102 P C -0.014 177.146 177.300 -0.233 0.000 1.161 102 P CA 0.433 63.423 63.100 -0.184 0.000 0.768 102 P CB 0.251 31.889 31.700 -0.104 0.000 0.746 103 K N 3.257 123.536 120.400 -0.202 0.000 2.173 103 K HA -0.231 4.089 4.320 -0.000 0.000 0.207 103 K C 1.477 177.994 176.600 -0.138 0.000 1.046 103 K CA 1.597 57.773 56.287 -0.186 0.000 0.929 103 K CB -0.155 32.272 32.500 -0.122 0.000 0.720 103 K HN 0.455 nan 8.250 nan 0.000 0.453 104 K N 0.673 121.012 120.400 -0.102 0.000 2.148 104 K HA -0.082 4.238 4.320 -0.000 0.000 0.204 104 K C 2.044 178.603 176.600 -0.068 0.000 1.050 104 K CA 1.041 57.286 56.287 -0.069 0.000 0.942 104 K CB 0.002 32.474 32.500 -0.047 0.000 0.724 104 K HN -0.037 nan 8.250 nan 0.000 0.446 105 V N 1.627 121.484 119.914 -0.095 0.000 2.427 105 V HA -0.199 3.921 4.120 -0.000 0.000 0.248 105 V C 2.131 178.167 176.094 -0.098 0.000 1.051 105 V CA 1.444 63.695 62.300 -0.081 0.000 1.048 105 V CB -0.516 31.246 31.823 -0.102 0.000 0.666 105 V HN 0.274 nan 8.190 nan 0.000 0.456 106 R N 0.481 120.878 120.500 -0.171 0.000 2.105 106 R HA -0.126 4.214 4.340 -0.000 0.000 0.239 106 R C 2.264 178.539 176.300 -0.042 0.000 1.135 106 R CA 1.027 57.032 56.100 -0.158 0.000 0.967 106 R CB -0.430 29.717 30.300 -0.255 0.000 0.861 106 R HN 0.453 nan 8.270 nan 0.000 0.442 107 K N 1.116 121.496 120.400 -0.035 0.000 2.021 107 K HA 0.004 4.324 4.320 -0.000 0.000 0.205 107 K C 1.965 178.585 176.600 0.033 0.000 1.047 107 K CA 0.732 57.023 56.287 0.008 0.000 0.943 107 K CB -0.286 32.204 32.500 -0.016 0.000 0.725 107 K HN 0.036 nan 8.250 nan 0.000 0.439 108 K N 0.565 120.974 120.400 0.014 0.000 2.032 108 K HA -0.179 4.141 4.320 -0.000 0.000 0.218 108 K C 2.248 178.883 176.600 0.058 0.000 1.054 108 K CA 1.933 58.240 56.287 0.033 0.000 0.941 108 K CB -1.015 31.499 32.500 0.023 0.000 0.720 108 K HN 0.366 nan 8.250 nan 0.000 0.449 109 G N 2.163 110.992 108.800 0.048 0.000 2.545 109 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.217 109 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.217 109 G C 1.584 176.538 174.900 0.091 0.000 1.218 109 G CA 0.805 45.945 45.100 0.067 0.000 0.787 109 G HN 0.222 nan 8.290 nan 0.000 0.571 110 L N 0.624 121.907 121.223 0.099 0.000 2.064 110 L HA -0.242 4.098 4.340 -0.000 0.000 0.216 110 L C 3.252 180.240 176.870 0.195 0.000 1.077 110 L CA 2.114 57.032 54.840 0.130 0.000 0.766 110 L CB -0.584 41.573 42.059 0.163 0.000 0.890 110 L HN 0.372 nan 8.230 nan 0.000 0.435 111 A N -0.254 122.700 122.820 0.224 0.000 1.835 111 A HA -0.267 4.053 4.320 -0.000 0.000 0.215 111 A C 2.146 179.852 177.584 0.204 0.000 1.199 111 A CA 1.818 54.022 52.037 0.278 0.000 0.615 111 A CB -0.627 18.464 19.000 0.153 0.000 0.838 111 A HN 0.445 nan 8.150 nan 0.000 0.444 112 M N -0.292 119.389 119.600 0.136 0.000 2.192 112 M HA -0.274 4.206 4.480 -0.000 0.000 0.256 112 M C 2.381 178.744 176.300 0.104 0.000 1.076 112 M CA 1.465 56.832 55.300 0.111 0.000 1.075 112 M CB -0.751 31.905 32.600 0.093 0.000 1.368 112 M HN 0.563 nan 8.290 nan 0.000 0.406 113 A N 0.450 123.328 122.820 0.096 0.000 1.821 113 A HA -0.104 4.216 4.320 -0.000 0.000 0.215 113 A C 2.193 179.816 177.584 0.064 0.000 1.214 113 A CA 1.788 53.865 52.037 0.066 0.000 0.608 113 A CB -1.132 17.893 19.000 0.042 0.000 0.862 113 A HN 0.260 nan 8.150 nan 0.000 0.448 114 V N 0.426 120.368 119.914 0.048 0.000 2.313 114 V HA -0.339 3.781 4.120 -0.000 0.000 0.253 114 V C 2.935 179.117 176.094 0.148 0.000 1.070 114 V CA 2.276 64.607 62.300 0.053 0.000 1.057 114 V CB -1.781 30.033 31.823 -0.014 0.000 0.653 114 V HN 0.684 nan 8.190 nan 0.000 0.450 115 A N 0.858 123.785 122.820 0.177 0.000 1.836 115 A HA -0.362 3.958 4.320 -0.000 0.000 0.215 115 A C 2.085 179.737 177.584 0.114 0.000 1.214 115 A CA 2.370 54.503 52.037 0.161 0.000 0.636 115 A CB -1.231 17.855 19.000 0.142 0.000 0.847 115 A HN 0.609 nan 8.150 nan 0.000 0.451 116 D N -1.268 119.187 120.400 0.093 0.000 2.200 116 D HA -0.274 4.366 4.640 -0.000 0.000 0.192 116 D C 1.967 178.306 176.300 0.066 0.000 1.008 116 D CA 2.201 56.244 54.000 0.073 0.000 0.872 116 D CB -0.100 40.739 40.800 0.066 0.000 0.923 116 D HN 0.301 nan 8.370 nan 0.000 0.447 117 R N 0.015 120.556 120.500 0.068 0.000 2.066 117 R HA 0.133 4.473 4.340 -0.000 0.000 0.232 117 R C 2.155 178.494 176.300 0.065 0.000 1.131 117 R CA 1.740 57.876 56.100 0.059 0.000 0.955 117 R CB -1.015 29.316 30.300 0.053 0.000 0.851 117 R HN 0.265 nan 8.270 nan 0.000 0.432 118 A N 0.041 122.913 122.820 0.086 0.000 1.968 118 A HA -0.087 4.233 4.320 -0.000 0.000 0.217 118 A C 2.134 179.757 177.584 0.065 0.000 1.169 118 A CA 1.270 53.357 52.037 0.083 0.000 0.638 118 A CB -0.490 18.583 19.000 0.122 0.000 0.812 118 A HN 0.341 nan 8.150 nan 0.000 0.446 119 R N 0.195 120.736 120.500 0.068 0.000 2.241 119 R HA -0.098 4.242 4.340 -0.000 0.000 0.224 119 R C 0.854 177.179 176.300 0.041 0.000 1.101 119 R CA 1.504 57.637 56.100 0.055 0.000 0.995 119 R CB -0.116 30.219 30.300 0.058 0.000 0.870 119 R HN 0.638 nan 8.270 nan 0.000 0.463 120 E N -1.345 118.880 120.200 0.040 0.000 2.476 120 E HA 0.133 4.483 4.350 -0.000 0.000 0.196 120 E C 0.807 177.423 176.600 0.026 0.000 1.029 120 E CA 0.308 56.727 56.400 0.030 0.000 0.896 120 E CB 0.879 30.597 29.700 0.031 0.000 1.012 120 E HN 0.560 nan 8.360 nan 0.000 0.475 121 G N 2.259 111.076 108.800 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 1.219 176.134 174.900 0.024 0.000 1.014 121 G CA 0.670 45.782 45.100 0.021 0.000 0.620 121 G HN 0.125 nan 8.290 nan 0.000 0.530 122 K N -0.234 120.184 120.400 0.030 0.000 2.444 122 K HA -0.008 4.312 4.320 -0.000 0.000 0.200 122 K C 1.287 177.915 176.600 0.047 0.000 1.045 122 K CA 0.752 57.061 56.287 0.036 0.000 0.934 122 K CB -0.406 32.117 32.500 0.038 0.000 0.756 122 K HN 0.603 nan 8.250 nan 0.000 0.477 123 L N 1.119 122.370 121.223 0.048 0.000 2.331 123 L HA 0.297 4.637 4.340 -0.000 0.000 0.278 123 L C -0.741 176.148 176.870 0.032 0.000 1.106 123 L CA -0.498 54.375 54.840 0.055 0.000 0.824 123 L CB 0.610 42.713 42.059 0.073 0.000 1.142 123 L HN -0.043 nan 8.230 nan 0.000 0.443 124 L N 6.209 127.458 121.223 0.044 0.000 2.446 124 L HA 0.530 4.870 4.340 -0.000 0.000 0.268 124 L C -1.463 175.419 176.870 0.020 0.000 0.975 124 L CA -0.261 54.592 54.840 0.021 0.000 0.848 124 L CB 1.400 43.486 42.059 0.045 0.000 1.225 124 L HN 0.573 nan 8.230 nan 0.000 0.410 125 L N 5.340 126.531 121.223 -0.053 0.000 2.399 125 L HA 0.855 5.195 4.340 -0.000 0.000 0.265 125 L C 0.226 177.042 176.870 -0.089 0.000 1.089 125 L CA -0.685 54.113 54.840 -0.069 0.000 0.802 125 L CB 1.573 43.518 42.059 -0.190 0.000 1.180 125 L HN 0.650 nan 8.230 nan 0.000 0.454 126 V N -1.021 118.828 119.914 -0.109 0.000 3.087 126 V HA 0.643 4.763 4.120 -0.000 0.000 0.312 126 V C -0.514 175.435 176.094 -0.242 0.000 1.482 126 V CA -0.297 61.881 62.300 -0.203 0.000 1.015 126 V CB 2.071 33.769 31.823 -0.208 0.000 1.055 126 V HN 0.796 nan 8.190 nan 0.000 0.478 127 E N -0.020 119.996 120.200 -0.306 0.000 1.964 127 E HA 0.322 4.672 4.350 -0.000 0.000 0.242 127 E C 0.708 177.196 176.600 -0.187 0.000 1.079 127 E CA 0.575 56.853 56.400 -0.204 0.000 1.600 127 E CB -0.455 29.147 29.700 -0.163 0.000 3.831 127 E HN 1.611 nan 8.360 nan 0.000 0.963 128 A N 1.764 124.493 122.820 -0.152 0.000 2.770 128 A HA 0.324 4.644 4.320 -0.000 0.000 0.292 128 A C -0.731 176.921 177.584 0.114 0.000 1.604 128 A CA 0.079 52.116 52.037 0.000 0.000 1.271 128 A CB -1.183 17.831 19.000 0.023 0.000 1.075 128 A HN 0.172 nan 8.150 nan 0.000 0.573 129 F N 2.395 122.402 119.950 0.096 0.000 2.395 129 F HA 0.380 4.907 4.527 -0.000 0.000 0.347 129 F C 1.418 177.205 175.800 -0.021 0.000 1.157 129 F CA -0.727 57.209 58.000 -0.105 0.000 1.272 129 F CB 0.520 39.375 39.000 -0.241 0.000 1.607 129 F HN 0.657 nan 8.300 nan 0.000 0.571 130 A N 1.492 124.533 122.820 0.367 0.000 2.259 130 A HA 0.035 4.355 4.320 -0.000 0.000 0.212 130 A C 2.102 179.816 177.584 0.217 0.000 1.178 130 A CA 0.904 53.108 52.037 0.279 0.000 0.734 130 A CB -0.896 18.286 19.000 0.304 0.000 0.774 130 A HN 0.630 nan 8.150 nan 0.000 0.481 131 G N 0.080 108.973 108.800 0.155 0.000 3.325 131 G HA2 0.287 4.247 3.960 -0.000 0.000 0.242 131 G HA3 0.287 4.247 3.960 -0.000 0.000 0.242 131 G C 0.912 175.838 174.900 0.043 0.000 1.120 131 G CA 0.461 45.610 45.100 0.083 0.000 1.778 131 G HN 0.543 nan 8.290 nan 0.000 0.610 132 V N 1.529 121.482 119.914 0.066 0.000 2.376 132 V HA -0.339 3.781 4.120 -0.000 0.000 0.207 132 V C 1.657 177.757 176.094 0.009 0.000 0.886 132 V CA 2.326 64.651 62.300 0.041 0.000 1.043 132 V CB -1.057 30.794 31.823 0.047 0.000 0.756 132 V HN 0.708 nan 8.190 nan 0.000 0.546 133 N N 0.167 118.873 118.700 0.009 0.000 2.178 133 N HA 0.188 4.928 4.740 -0.000 0.000 0.222 133 N C 0.560 176.053 175.510 -0.029 0.000 1.350 133 N CA 0.423 53.468 53.050 -0.009 0.000 0.874 133 N CB -0.187 38.299 38.487 -0.002 0.000 1.086 133 N HN 0.809 nan 8.380 nan 0.000 0.452 134 G N -0.254 108.520 108.800 -0.044 0.000 3.440 134 G HA2 0.003 3.963 3.960 -0.000 0.000 0.263 134 G HA3 0.003 3.963 3.960 -0.000 0.000 0.263 134 G C 0.079 174.945 174.900 -0.057 0.000 1.236 134 G CA -0.052 45.004 45.100 -0.073 0.000 0.927 134 G HN 0.252 nan 8.290 nan 0.000 0.530 135 K N 0.211 120.598 120.400 -0.021 0.000 2.276 135 K HA 0.384 4.704 4.320 -0.000 0.000 0.283 135 K C 1.622 178.234 176.600 0.019 0.000 1.044 135 K CA -0.051 56.233 56.287 -0.004 0.000 0.944 135 K CB 0.705 33.214 32.500 0.014 0.000 1.012 135 K HN -0.018 nan 8.250 nan 0.000 0.472 136 T N 3.696 118.255 114.554 0.008 0.000 2.595 136 T HA -0.177 4.173 4.350 -0.000 0.000 0.264 136 T C 1.059 175.828 174.700 0.116 0.000 1.058 136 T CA 1.678 63.799 62.100 0.035 0.000 1.166 136 T CB -0.175 68.694 68.868 0.002 0.000 0.863 136 T HN 0.598 nan 8.240 nan 0.000 0.415 137 K N 1.255 121.709 120.400 0.089 0.000 2.071 137 K HA -0.282 4.038 4.320 -0.000 0.000 0.217 137 K C 2.284 178.963 176.600 0.133 0.000 1.054 137 K CA 2.123 58.473 56.287 0.104 0.000 0.937 137 K CB -0.443 32.100 32.500 0.072 0.000 0.719 137 K HN 0.575 nan 8.250 nan 0.000 0.454 138 E N 0.370 120.643 120.200 0.121 0.000 2.048 138 E HA -0.243 4.107 4.350 -0.000 0.000 0.202 138 E C 2.000 178.716 176.600 0.192 0.000 1.021 138 E CA 1.601 58.082 56.400 0.135 0.000 0.825 138 E CB -0.441 29.324 29.700 0.108 0.000 0.756 138 E HN 0.293 nan 8.360 nan 0.000 0.454 139 F N 1.826 121.819 119.950 0.071 0.000 2.192 139 F HA -0.234 4.293 4.527 -0.000 0.000 0.301 139 F C 1.929 177.869 175.800 0.235 0.000 1.079 139 F CA 1.023 59.084 58.000 0.101 0.000 1.303 139 F CB 0.032 39.006 39.000 -0.044 0.000 1.024 139 F HN -0.049 nan 8.300 nan 0.000 0.494 140 L N 0.329 121.717 121.223 0.275 0.000 1.955 140 L HA -0.242 4.098 4.340 -0.000 0.000 0.213 140 L C 2.882 179.834 176.870 0.137 0.000 1.072 140 L CA 2.073 57.060 54.840 0.246 0.000 0.755 140 L CB -2.244 39.949 42.059 0.222 0.000 0.888 140 L HN 0.277 nan 8.230 nan 0.000 0.432 141 A N -0.774 122.118 122.820 0.119 0.000 1.884 141 A HA -0.327 3.993 4.320 -0.000 0.000 0.219 141 A C 2.151 179.768 177.584 0.055 0.000 1.197 141 A CA 2.324 54.407 52.037 0.078 0.000 0.637 141 A CB -1.473 17.577 19.000 0.085 0.000 0.827 141 A HN 0.626 nan 8.150 nan 0.000 0.450 142 W N 0.346 121.581 121.300 -0.109 0.000 2.301 142 W HA -0.249 4.411 4.660 -0.000 0.000 0.325 142 W C 2.572 178.982 176.519 -0.182 0.000 1.250 142 W CA 3.098 60.358 57.345 -0.142 0.000 1.261 142 W CB -0.426 28.927 29.460 -0.180 0.000 1.157 142 W HN 0.408 nan 8.180 nan 0.000 0.473 143 A N 0.333 123.201 122.820 0.081 0.000 1.877 143 A HA -0.260 4.060 4.320 -0.000 0.000 0.216 143 A C 2.088 179.602 177.584 -0.117 0.000 1.186 143 A CA 2.130 54.172 52.037 0.007 0.000 0.620 143 A CB -1.196 17.927 19.000 0.205 0.000 0.822 143 A HN 0.404 nan 8.150 nan 0.000 0.443 144 K N 0.087 120.459 120.400 -0.045 0.000 2.034 144 K HA -0.200 4.120 4.320 -0.000 0.000 0.214 144 K C 0.747 177.260 176.600 -0.145 0.000 1.051 144 K CA 1.887 58.134 56.287 -0.067 0.000 0.931 144 K CB -0.209 32.275 32.500 -0.026 0.000 0.715 144 K HN 0.592 nan 8.250 nan 0.000 0.446 145 E N -0.919 119.159 120.200 -0.202 0.000 2.424 145 E HA 0.058 4.408 4.350 -0.000 0.000 0.237 145 E C -0.060 176.301 176.600 -0.398 0.000 1.381 145 E CA -0.089 56.163 56.400 -0.248 0.000 1.587 145 E CB 0.514 30.082 29.700 -0.221 0.000 1.398 145 E HN 0.396 nan 8.360 nan 0.000 0.439 146 A N -0.866 121.724 122.820 -0.384 0.000 2.680 146 A HA 0.416 4.736 4.320 -0.000 0.000 0.183 146 A C 1.351 178.784 177.584 -0.250 0.000 1.506 146 A CA 0.270 52.028 52.037 -0.465 0.000 1.119 146 A CB 0.479 18.933 19.000 -0.910 0.000 1.424 146 A HN 0.357 nan 8.150 nan 0.000 0.540 147 G N -0.552 108.142 108.800 -0.176 0.000 2.195 147 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.224 147 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.224 147 G C -0.001 174.851 174.900 -0.081 0.000 0.990 147 G CA 0.103 45.136 45.100 -0.112 0.000 0.639 147 G HN 0.617 nan 8.290 nan 0.000 0.514 148 L N 2.184 123.380 121.223 -0.046 0.000 2.262 148 L HA 0.544 4.884 4.340 -0.000 0.000 0.288 148 L C 0.166 176.971 176.870 -0.107 0.000 1.035 148 L CA -0.134 54.716 54.840 0.016 0.000 0.820 148 L CB 1.166 43.408 42.059 0.305 0.000 1.204 148 L HN 0.324 nan 8.230 nan 0.000 0.424 149 D N 1.492 121.638 120.400 -0.423 0.000 2.602 149 D HA 0.139 4.779 4.640 -0.000 0.000 0.265 149 D C 0.937 176.650 176.300 -0.978 0.000 1.454 149 D CA 0.429 54.128 54.000 -0.502 0.000 0.795 149 D CB 1.012 41.663 40.800 -0.249 0.000 1.140 149 D HN 0.662 nan 8.370 nan 0.000 0.486 150 G N 0.717 108.454 108.800 -1.773 0.000 2.217 150 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.246 150 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.246 150 G C 1.313 175.832 174.900 -0.636 0.000 0.990 150 G CA 0.441 44.526 45.100 -1.692 0.000 0.627 150 G HN 0.308 nan 8.290 nan 0.000 0.522 151 S N 0.500 115.934 115.700 -0.444 0.000 2.419 151 S HA 0.111 4.581 4.470 -0.000 0.000 0.235 151 S C 0.832 175.341 174.600 -0.153 0.000 1.019 151 S CA 1.874 59.938 58.200 -0.227 0.000 0.982 151 S CB -0.034 63.064 63.200 -0.170 0.000 0.789 151 S HN 0.842 nan 8.310 nan 0.000 0.490 152 E N -0.082 120.023 120.200 -0.158 0.000 2.408 152 E HA 0.397 4.747 4.350 -0.000 0.000 0.275 152 E C -0.944 175.702 176.600 0.076 0.000 0.935 152 E CA -0.639 55.742 56.400 -0.031 0.000 0.775 152 E CB 1.639 31.334 29.700 -0.008 0.000 1.277 152 E HN 0.157 nan 8.360 nan 0.000 0.455 153 S N 0.223 116.003 115.700 0.133 0.000 2.564 153 S HA 0.408 4.878 4.470 -0.000 0.000 0.278 153 S C -0.096 174.648 174.600 0.239 0.000 1.333 153 S CA -0.581 57.755 58.200 0.226 0.000 1.048 153 S CB 0.601 63.881 63.200 0.133 0.000 0.900 153 S HN 0.265 nan 8.310 nan 0.000 0.505 154 V N 3.605 123.708 119.914 0.314 0.000 2.588 154 V HA 0.423 4.543 4.120 -0.000 0.000 0.304 154 V C -0.609 175.573 176.094 0.146 0.000 1.042 154 V CA -0.848 61.611 62.300 0.265 0.000 0.877 154 V CB 1.498 33.580 31.823 0.432 0.000 0.996 154 V HN 0.904 nan 8.190 nan 0.000 0.425 155 L N 6.157 127.445 121.223 0.108 0.000 2.352 155 L HA 0.522 4.862 4.340 -0.000 0.000 0.272 155 L C -0.497 176.415 176.870 0.071 0.000 1.109 155 L CA -0.178 54.694 54.840 0.053 0.000 0.952 155 L CB 0.644 42.720 42.059 0.029 0.000 1.314 155 L HN 0.646 nan 8.230 nan 0.000 0.427 156 L N 5.642 126.896 121.223 0.052 0.000 2.369 156 L HA 0.390 4.730 4.340 -0.000 0.000 0.279 156 L C -0.476 176.405 176.870 0.020 0.000 1.108 156 L CA 0.295 55.176 54.840 0.068 0.000 0.852 156 L CB 1.203 43.257 42.059 -0.009 0.000 1.169 156 L HN 0.405 nan 8.230 nan 0.000 0.452 157 V N 5.861 125.817 119.914 0.070 0.000 2.325 157 V HA 0.742 4.862 4.120 -0.000 0.000 0.280 157 V C -0.525 175.617 176.094 0.080 0.000 1.016 157 V CA 0.543 62.870 62.300 0.044 0.000 0.818 157 V CB 1.327 33.172 31.823 0.036 0.000 1.019 157 V HN 1.015 nan 8.190 nan 0.000 0.434 158 T N 3.151 117.723 114.554 0.029 0.000 2.900 158 T HA 0.581 4.931 4.350 -0.000 0.000 0.303 158 T C 0.938 175.637 174.700 -0.001 0.000 1.142 158 T CA 0.207 62.338 62.100 0.051 0.000 1.007 158 T CB 1.790 70.686 68.868 0.047 0.000 1.156 158 T HN 0.853 nan 8.240 nan 0.000 0.490 159 G N 1.424 110.239 108.800 0.024 0.000 2.712 159 G HA2 0.057 4.017 3.960 -0.000 0.000 0.212 159 G HA3 0.057 4.017 3.960 -0.000 0.000 0.212 159 G C 0.617 175.503 174.900 -0.024 0.000 1.142 159 G CA -0.272 44.830 45.100 0.003 0.000 0.789 159 G HN 0.870 nan 8.290 nan 0.000 0.535 160 N N 0.946 119.624 118.700 -0.038 0.000 2.406 160 N HA -0.004 4.736 4.740 -0.000 0.000 0.274 160 N C 1.300 176.736 175.510 -0.123 0.000 1.249 160 N CA -0.229 52.777 53.050 -0.073 0.000 0.951 160 N CB 0.327 38.760 38.487 -0.089 0.000 1.241 160 N HN 0.003 nan 8.380 nan 0.000 0.485 161 E N 3.433 123.578 120.200 -0.092 0.000 2.114 161 E HA -0.210 4.140 4.350 -0.000 0.000 0.199 161 E C 1.573 178.092 176.600 -0.136 0.000 1.008 161 E CA 1.202 57.539 56.400 -0.104 0.000 0.810 161 E CB 0.120 29.776 29.700 -0.073 0.000 0.739 161 E HN 0.677 nan 8.360 nan 0.000 0.456 162 L N 0.131 121.276 121.223 -0.129 0.000 2.056 162 L HA -0.135 4.205 4.340 -0.000 0.000 0.207 162 L C 2.654 179.396 176.870 -0.213 0.000 1.078 162 L CA 0.958 55.715 54.840 -0.139 0.000 0.749 162 L CB -1.638 40.361 42.059 -0.100 0.000 0.901 162 L HN 0.024 nan 8.230 nan 0.000 0.433 163 V N -0.240 119.495 119.914 -0.298 0.000 2.490 163 V HA -0.264 3.856 4.120 -0.000 0.000 0.250 163 V C 2.793 178.597 176.094 -0.483 0.000 1.061 163 V CA 1.475 63.484 62.300 -0.485 0.000 1.064 163 V CB -0.598 30.707 31.823 -0.862 0.000 0.670 163 V HN 0.351 nan 8.190 nan 0.000 0.461 164 R N 0.189 120.470 120.500 -0.365 0.000 2.064 164 R HA -0.058 4.282 4.340 -0.000 0.000 0.228 164 R C 2.578 178.690 176.300 -0.314 0.000 1.144 164 R CA 1.467 57.371 56.100 -0.327 0.000 0.932 164 R CB -0.338 29.829 30.300 -0.221 0.000 0.833 164 R HN 0.397 nan 8.270 nan 0.000 0.429 165 R N 0.151 120.511 120.500 -0.234 0.000 2.117 165 R HA -0.168 4.172 4.340 -0.000 0.000 0.243 165 R C 2.232 178.394 176.300 -0.230 0.000 1.143 165 R CA 1.310 57.292 56.100 -0.196 0.000 0.968 165 R CB -0.670 29.546 30.300 -0.141 0.000 0.863 165 R HN 0.283 nan 8.270 nan 0.000 0.444 166 A N 1.750 124.414 122.820 -0.261 0.000 1.852 166 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 166 A C 2.090 179.451 177.584 -0.371 0.000 1.215 166 A CA 2.074 53.962 52.037 -0.249 0.000 0.641 166 A CB -0.916 17.954 19.000 -0.217 0.000 0.838 166 A HN 0.451 nan 8.150 nan 0.000 0.450 167 A N -2.997 119.384 122.820 -0.732 0.000 3.789 167 A HA 0.363 4.683 4.320 -0.000 0.000 0.163 167 A C 1.617 178.880 177.584 -0.536 0.000 1.580 167 A CA 1.625 53.119 52.037 -0.904 0.000 0.919 167 A CB -0.550 17.461 19.000 -1.648 0.000 1.117 167 A HN 0.860 nan 8.150 nan 0.000 0.453 168 R N -1.987 118.202 120.500 -0.519 0.000 1.247 168 R HA -0.262 4.078 4.340 -0.000 0.000 0.031 168 R C 1.405 177.539 176.300 -0.276 0.000 0.958 168 R CA 1.823 57.720 56.100 -0.338 0.000 1.979 168 R CB -1.744 28.396 30.300 -0.267 0.000 0.185 168 R HN 0.698 nan 8.270 nan 0.000 0.728 169 N N 0.981 119.535 118.700 -0.243 0.000 2.609 169 N HA -0.053 4.687 4.740 -0.000 0.000 0.190 169 N C -0.341 175.053 175.510 -0.194 0.000 1.157 169 N CA 0.552 53.496 53.050 -0.176 0.000 0.918 169 N CB -0.050 38.360 38.487 -0.128 0.000 0.978 169 N HN 0.164 nan 8.380 nan 0.000 0.448 170 L N 2.786 123.821 121.223 -0.314 0.000 2.360 170 L HA 0.152 4.492 4.340 -0.000 0.000 0.276 170 L C -0.996 175.671 176.870 -0.338 0.000 1.121 170 L CA -0.975 53.624 54.840 -0.402 0.000 0.845 170 L CB 0.653 42.218 42.059 -0.824 0.000 1.143 170 L HN 0.007 nan 8.230 nan 0.000 0.452 171 P HA -0.138 nan 4.420 nan 0.000 0.226 171 P C 0.825 178.166 177.300 0.069 0.000 1.146 171 P CA 1.265 64.360 63.100 -0.008 0.000 0.773 171 P CB 0.032 31.782 31.700 0.084 0.000 0.772 172 W N -0.841 120.472 121.300 0.022 0.000 3.102 172 W HA 0.519 5.179 4.660 -0.000 0.000 0.401 172 W C -1.042 175.498 176.519 0.035 0.000 1.070 172 W CA -0.490 56.874 57.345 0.031 0.000 1.921 172 W CB -0.272 29.217 29.460 0.048 0.000 1.118 172 W HN -0.351 nan 8.180 nan 0.000 0.647 173 V N 1.722 121.485 119.914 -0.250 0.000 2.823 173 V HA 0.484 4.604 4.120 -0.000 0.000 0.312 173 V C -0.364 175.629 176.094 -0.169 0.000 1.072 173 V CA -0.876 61.267 62.300 -0.263 0.000 0.937 173 V CB 2.229 33.720 31.823 -0.553 0.000 1.013 173 V HN -0.185 nan 8.190 nan 0.000 0.430 174 V N 1.906 121.752 119.914 -0.114 0.000 2.383 174 V HA 0.249 4.369 4.120 -0.000 0.000 0.264 174 V C 0.357 176.388 176.094 -0.106 0.000 1.001 174 V CA -0.298 61.947 62.300 -0.092 0.000 0.828 174 V CB 1.012 32.810 31.823 -0.042 0.000 1.069 174 V HN 0.963 nan 8.190 nan 0.000 0.451 175 T N 3.861 118.318 114.554 -0.162 0.000 2.906 175 T HA 0.474 4.824 4.350 -0.000 0.000 0.320 175 T C -0.618 174.018 174.700 -0.107 0.000 1.088 175 T CA 0.698 62.696 62.100 -0.170 0.000 1.120 175 T CB 0.413 69.144 68.868 -0.228 0.000 1.000 175 T HN 0.502 nan 8.240 nan 0.000 0.550 176 L N 3.048 124.218 121.223 -0.088 0.000 2.666 176 L HA 0.648 4.988 4.340 -0.000 0.000 0.259 176 L C -0.538 176.307 176.870 -0.042 0.000 0.919 176 L CA -0.363 54.444 54.840 -0.055 0.000 0.927 176 L CB 1.074 43.113 42.059 -0.033 0.000 1.423 176 L HN 0.758 nan 8.230 nan 0.000 0.426 177 A N 6.093 128.892 122.820 -0.035 0.000 2.313 177 A HA 0.636 4.956 4.320 -0.000 0.000 0.261 177 A C -1.813 175.771 177.584 0.001 0.000 1.090 177 A CA -0.516 51.508 52.037 -0.020 0.000 0.807 177 A CB -0.244 18.744 19.000 -0.022 0.000 1.055 177 A HN 0.719 nan 8.150 nan 0.000 0.492 178 P HA -0.190 nan 4.420 nan 0.000 0.216 178 P C 0.471 177.790 177.300 0.032 0.000 1.150 178 P CA 1.644 64.765 63.100 0.035 0.000 0.837 178 P CB 0.084 31.816 31.700 0.054 0.000 0.786 179 E N -0.295 119.919 120.200 0.024 0.000 2.418 179 E HA 0.012 4.362 4.350 -0.000 0.000 0.197 179 E C 2.241 178.855 176.600 0.023 0.000 1.026 179 E CA 1.067 57.483 56.400 0.026 0.000 0.862 179 E CB -1.100 28.610 29.700 0.017 0.000 0.799 179 E HN 0.348 nan 8.360 nan 0.000 0.518 180 G N 0.666 109.474 108.800 0.013 0.000 2.494 180 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.216 180 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.216 180 G C 0.522 175.431 174.900 0.016 0.000 1.140 180 G CA -0.454 44.651 45.100 0.009 0.000 0.801 180 G HN 0.208 nan 8.290 nan 0.000 0.536 181 L N 2.576 123.805 121.223 0.009 0.000 2.877 181 L HA -0.033 4.307 4.340 -0.000 0.000 0.287 181 L C 0.151 177.034 176.870 0.021 0.000 1.112 181 L CA 0.236 55.072 54.840 -0.006 0.000 0.986 181 L CB -0.922 41.112 42.059 -0.041 0.000 1.384 181 L HN 0.552 nan 8.230 nan 0.000 0.460 182 N N 1.465 120.185 118.700 0.034 0.000 2.296 182 N HA 0.380 5.120 4.740 -0.000 0.000 0.294 182 N C 0.672 176.232 175.510 0.083 0.000 1.033 182 N CA -0.463 52.633 53.050 0.076 0.000 0.839 182 N CB 1.660 40.199 38.487 0.086 0.000 1.395 182 N HN 0.198 nan 8.380 nan 0.000 0.479 183 V N 2.611 122.585 119.914 0.100 0.000 2.278 183 V HA -0.352 3.768 4.120 -0.000 0.000 0.251 183 V C 1.721 177.877 176.094 0.103 0.000 1.062 183 V CA 1.796 64.149 62.300 0.089 0.000 1.038 183 V CB -1.086 30.799 31.823 0.103 0.000 0.646 183 V HN 0.862 nan 8.190 nan 0.000 0.447 184 Y N 1.941 122.252 120.300 0.019 0.000 2.014 184 Y HA -0.309 4.241 4.550 -0.000 0.000 0.272 184 Y C 2.245 178.147 175.900 0.003 0.000 1.164 184 Y CA 2.673 60.776 58.100 0.004 0.000 1.114 184 Y CB -0.973 37.473 38.460 -0.023 0.000 0.961 184 Y HN 0.429 nan 8.280 nan 0.000 0.489 185 D N 0.109 120.541 120.400 0.052 0.000 2.158 185 D HA -0.231 4.409 4.640 -0.000 0.000 0.197 185 D C 2.260 178.505 176.300 -0.091 0.000 0.995 185 D CA 2.045 56.013 54.000 -0.053 0.000 0.846 185 D CB -0.352 40.472 40.800 0.042 0.000 0.941 185 D HN 0.504 nan 8.370 nan 0.000 0.456 186 I N -0.179 120.363 120.570 -0.047 0.000 2.133 186 I HA -0.232 3.938 4.170 -0.000 0.000 0.238 186 I C 2.270 178.354 176.117 -0.056 0.000 1.074 186 I CA 0.639 61.915 61.300 -0.040 0.000 1.342 186 I CB -0.262 37.722 38.000 -0.027 0.000 1.053 186 I HN -0.064 nan 8.210 nan 0.000 0.404 187 V N 1.821 121.695 119.914 -0.066 0.000 2.332 187 V HA -0.280 3.840 4.120 -0.000 0.000 0.248 187 V C 2.286 178.310 176.094 -0.117 0.000 1.055 187 V CA 2.225 64.485 62.300 -0.066 0.000 1.038 187 V CB -1.104 30.694 31.823 -0.042 0.000 0.651 187 V HN 0.553 nan 8.190 nan 0.000 0.450 188 R N 1.968 122.321 120.500 -0.245 0.000 2.369 188 R HA -0.012 4.328 4.340 -0.000 0.000 0.200 188 R C 0.331 176.556 176.300 -0.125 0.000 1.046 188 R CA 0.842 56.791 56.100 -0.251 0.000 1.057 188 R CB -0.943 29.069 30.300 -0.481 0.000 0.888 188 R HN 0.621 nan 8.270 nan 0.000 0.474 189 T N -3.222 111.288 114.554 -0.074 0.000 2.893 189 T HA 0.292 4.642 4.350 -0.000 0.000 0.293 189 T C 0.307 175.013 174.700 0.011 0.000 1.027 189 T CA -1.072 61.020 62.100 -0.013 0.000 0.988 189 T CB 2.568 71.438 68.868 0.003 0.000 1.043 189 T HN 0.068 nan 8.240 nan 0.000 0.461 190 E N 1.183 121.404 120.200 0.036 0.000 2.016 190 E HA 0.007 4.357 4.350 -0.000 0.000 0.190 190 E C 0.481 177.110 176.600 0.049 0.000 0.985 190 E CA 0.707 57.129 56.400 0.038 0.000 0.802 190 E CB 0.162 29.887 29.700 0.040 0.000 0.762 190 E HN 0.459 nan 8.360 nan 0.000 0.448 191 R N 0.989 121.534 120.500 0.076 0.000 2.393 191 R HA 0.399 4.739 4.340 -0.000 0.000 0.310 191 R C -0.698 175.662 176.300 0.100 0.000 0.968 191 R CA -0.423 55.729 56.100 0.088 0.000 0.867 191 R CB 1.678 32.043 30.300 0.108 0.000 1.124 191 R HN 0.094 nan 8.270 nan 0.000 0.450 192 L N 3.923 125.197 121.223 0.085 0.000 2.264 192 L HA 0.443 4.783 4.340 -0.000 0.000 0.289 192 L C -1.113 175.826 176.870 0.115 0.000 1.044 192 L CA -0.728 54.162 54.840 0.083 0.000 0.807 192 L CB 1.374 43.467 42.059 0.056 0.000 1.192 192 L HN 0.357 nan 8.230 nan 0.000 0.425 193 V N 6.532 126.534 119.914 0.147 0.000 2.488 193 V HA 0.438 4.558 4.120 -0.000 0.000 0.293 193 V C -0.221 175.995 176.094 0.203 0.000 1.027 193 V CA -0.428 61.989 62.300 0.194 0.000 0.862 193 V CB 1.631 33.627 31.823 0.289 0.000 1.008 193 V HN 0.849 nan 8.190 nan 0.000 0.428 194 M N 2.249 121.961 119.600 0.186 0.000 2.550 194 M HA 0.787 5.267 4.480 -0.000 0.000 0.292 194 M C -0.922 175.490 176.300 0.185 0.000 1.221 194 M CA -0.838 54.584 55.300 0.203 0.000 0.873 194 M CB 2.138 34.853 32.600 0.192 0.000 1.727 194 M HN 0.555 nan 8.290 nan 0.000 0.459 195 D N 1.515 122.042 120.400 0.210 0.000 2.398 195 D HA 0.309 4.949 4.640 -0.000 0.000 0.247 195 D C 0.558 176.964 176.300 0.178 0.000 1.227 195 D CA -0.536 53.545 54.000 0.134 0.000 0.980 195 D CB 0.892 41.812 40.800 0.200 0.000 1.106 195 D HN 0.755 nan 8.370 nan 0.000 0.493 196 L N -0.462 120.842 121.223 0.135 0.000 2.056 196 L HA -0.091 4.249 4.340 -0.000 0.000 0.207 196 L C 1.456 178.462 176.870 0.226 0.000 1.078 196 L CA 1.210 56.177 54.840 0.211 0.000 0.749 196 L CB -0.537 41.608 42.059 0.144 0.000 0.901 196 L HN 0.455 nan 8.230 nan 0.000 0.433 197 D N 0.256 120.752 120.400 0.161 0.000 2.411 197 D HA -0.120 4.520 4.640 -0.000 0.000 0.226 197 D C 1.510 177.895 176.300 0.141 0.000 0.988 197 D CA 1.171 55.252 54.000 0.135 0.000 0.938 197 D CB 0.282 41.147 40.800 0.107 0.000 0.883 197 D HN 0.451 nan 8.370 nan 0.000 0.525 198 A N -0.718 122.215 122.820 0.188 0.000 1.975 198 A HA 0.067 4.386 4.320 -0.000 0.000 0.197 198 A C 1.686 179.418 177.584 0.246 0.000 1.537 198 A CA -0.354 51.791 52.037 0.181 0.000 0.972 198 A CB -0.815 18.285 19.000 0.168 0.000 1.019 198 A HN 0.213 nan 8.150 nan 0.000 0.488 199 W N 1.920 123.314 121.300 0.157 0.000 2.468 199 W HA -0.049 4.611 4.660 -0.000 0.000 0.262 199 W C 1.753 178.401 176.519 0.216 0.000 1.241 199 W CA 1.592 59.078 57.345 0.236 0.000 1.232 199 W CB 0.277 29.853 29.460 0.194 0.000 1.124 199 W HN 0.338 nan 8.180 nan 0.000 0.597 200 E N 0.059 120.385 120.200 0.211 0.000 1.993 200 E HA -0.250 4.100 4.350 -0.000 0.000 0.198 200 E C 2.410 178.996 176.600 -0.024 0.000 0.999 200 E CA 1.876 58.327 56.400 0.084 0.000 0.850 200 E CB -1.328 28.438 29.700 0.110 0.000 0.796 200 E HN 0.140 nan 8.360 nan 0.000 0.482 201 V N 1.828 121.759 119.914 0.029 0.000 2.313 201 V HA -0.296 3.824 4.120 -0.000 0.000 0.253 201 V C 2.296 178.394 176.094 0.006 0.000 1.070 201 V CA 2.653 64.962 62.300 0.014 0.000 1.057 201 V CB -0.756 31.095 31.823 0.046 0.000 0.653 201 V HN 0.400 nan 8.190 nan 0.000 0.450 202 F N 1.902 121.759 119.950 -0.155 0.000 2.063 202 F HA -0.241 4.285 4.527 -0.000 0.000 0.298 202 F C 2.403 178.040 175.800 -0.272 0.000 1.109 202 F CA 2.491 60.363 58.000 -0.213 0.000 1.212 202 F CB -1.111 37.706 39.000 -0.305 0.000 0.973 202 F HN 0.308 nan 8.300 nan 0.000 0.480 203 Q N 0.888 120.278 119.800 -0.682 0.000 2.029 203 Q HA -0.275 4.065 4.340 -0.000 0.000 0.209 203 Q C 2.012 177.763 176.000 -0.415 0.000 0.999 203 Q CA 2.022 57.391 55.803 -0.722 0.000 0.857 203 Q CB -1.383 27.040 28.738 -0.525 0.000 0.926 203 Q HN 0.554 nan 8.270 nan 0.000 0.415 204 N N 0.939 119.496 118.700 -0.240 0.000 2.132 204 N HA -0.180 4.560 4.740 -0.000 0.000 0.191 204 N C 1.392 176.828 175.510 -0.124 0.000 1.015 204 N CA 0.969 53.934 53.050 -0.142 0.000 0.864 204 N CB -0.311 38.128 38.487 -0.079 0.000 1.006 204 N HN 0.299 nan 8.380 nan 0.000 0.430 205 R N 0.343 120.772 120.500 -0.118 0.000 2.340 205 R HA 0.143 4.483 4.340 -0.000 0.000 0.215 205 R C -0.007 176.232 176.300 -0.102 0.000 1.017 205 R CA 0.291 56.355 56.100 -0.061 0.000 1.111 205 R CB 0.141 30.459 30.300 0.031 0.000 1.049 205 R HN 0.161 nan 8.270 nan 0.000 0.490 206 I N -2.241 118.217 120.570 -0.187 0.000 3.206 206 I HA 0.423 4.593 4.170 -0.000 0.000 0.313 206 I C 0.644 176.677 176.117 -0.140 0.000 1.103 206 I CA -1.219 59.968 61.300 -0.187 0.000 0.985 206 I CB 1.550 39.351 38.000 -0.332 0.000 1.240 206 I HN -0.095 nan 8.210 nan 0.000 0.464 207 G N 0.497 109.232 108.800 -0.108 0.000 4.412 207 G HA2 0.632 4.592 3.960 -0.000 0.000 0.262 207 G HA3 0.632 4.592 3.960 -0.000 0.000 0.262 207 G C -0.251 174.610 174.900 -0.064 0.000 1.142 207 G CA -0.052 45.000 45.100 -0.079 0.000 0.783 207 G HN 1.146 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