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 2wro_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 0.000 176.319 176.300 0.031 0.000 1.140 1 M CA 0.000 55.316 55.300 0.027 0.000 0.988 1 M CB 0.000 32.617 32.600 0.028 0.000 1.302 2 K N 2.140 122.559 120.400 0.031 0.000 2.370 2 K HA -0.016 4.304 4.320 0.000 0.000 0.263 2 K C 0.216 176.844 176.600 0.046 0.000 0.983 2 K CA 1.082 57.390 56.287 0.035 0.000 0.873 2 K CB 0.506 33.026 32.500 0.033 0.000 0.979 2 K HN 0.829 nan 8.250 nan 0.000 0.529 3 E N -2.105 118.124 120.200 0.049 0.000 2.286 3 E HA 0.044 4.394 4.350 0.000 0.000 0.111 3 E C -0.964 175.676 176.600 0.066 0.000 0.783 3 E CA -0.323 56.117 56.400 0.066 0.000 1.384 3 E CB -0.434 29.308 29.700 0.070 0.000 1.428 3 E HN 0.219 nan 8.360 nan 0.000 0.513 4 V N 1.898 121.840 119.914 0.047 0.000 2.572 4 V HA 0.495 4.615 4.120 0.000 0.000 0.291 4 V C 0.872 176.991 176.094 0.042 0.000 1.039 4 V CA 0.681 63.002 62.300 0.035 0.000 1.055 4 V CB 0.922 32.758 31.823 0.022 0.000 0.969 4 V HN 0.481 nan 8.190 nan 0.000 0.482 5 A N 5.364 128.202 122.820 0.031 0.000 3.847 5 A HA 0.939 5.259 4.320 0.000 0.000 0.152 5 A C -0.040 177.550 177.584 0.011 0.000 1.527 5 A CA -0.249 51.806 52.037 0.030 0.000 1.022 5 A CB 0.834 19.842 19.000 0.013 0.000 1.715 5 A HN 0.633 nan 8.150 nan 0.000 0.650 6 V N -3.287 116.629 119.914 0.003 0.000 3.089 6 V HA 0.663 4.783 4.120 0.000 0.000 0.312 6 V C -1.456 174.692 176.094 0.091 0.000 1.433 6 V CA -0.312 62.004 62.300 0.027 0.000 1.025 6 V CB 1.568 33.401 31.823 0.016 0.000 1.077 6 V HN 1.060 nan 8.190 nan 0.000 0.478 7 Y N 0.886 121.132 120.300 -0.090 0.000 2.380 7 Y HA 0.529 5.079 4.550 0.000 0.000 0.320 7 Y C -1.082 174.767 175.900 -0.086 0.000 1.272 7 Y CA -0.728 57.312 58.100 -0.100 0.000 1.165 7 Y CB 1.450 39.849 38.460 -0.102 0.000 1.319 7 Y HN 0.763 nan 8.280 nan 0.000 0.443 8 Q N 5.167 124.647 119.800 -0.532 0.000 2.274 8 Q HA 0.594 4.934 4.340 0.000 0.000 0.260 8 Q C -0.583 175.063 176.000 -0.590 0.000 0.974 8 Q CA -0.558 54.971 55.803 -0.457 0.000 0.876 8 Q CB 1.063 29.594 28.738 -0.345 0.000 1.297 8 Q HN 0.658 nan 8.270 nan 0.000 0.446 9 I N 7.129 127.479 120.570 -0.366 0.000 3.683 9 I HA -0.203 3.967 4.170 0.000 0.000 0.302 9 I C -1.572 174.409 176.117 -0.227 0.000 1.225 9 I CA -0.368 60.779 61.300 -0.256 0.000 1.536 9 I CB -0.405 37.493 38.000 -0.170 0.000 1.561 9 I HN 0.672 nan 8.210 nan 0.000 0.666 10 P HA -0.032 nan 4.420 nan 0.000 0.200 10 P C 1.090 178.375 177.300 -0.024 0.000 1.186 10 P CA 0.653 63.674 63.100 -0.133 0.000 0.896 10 P CB 0.215 31.864 31.700 -0.084 0.000 0.729 11 V N 0.412 120.335 119.914 0.015 0.000 3.923 11 V HA -0.061 4.059 4.120 0.000 0.000 0.264 11 V C 2.393 178.496 176.094 0.016 0.000 0.897 11 V CA 0.053 62.370 62.300 0.029 0.000 0.882 11 V CB -1.182 30.666 31.823 0.042 0.000 1.206 11 V HN 0.033 nan 8.190 nan 0.000 0.396 12 L N 0.876 122.111 121.223 0.020 0.000 2.633 12 L HA -0.013 4.327 4.340 0.000 0.000 0.235 12 L C 0.973 177.846 176.870 0.007 0.000 1.163 12 L CA 0.307 55.154 54.840 0.012 0.000 0.859 12 L CB -0.745 41.323 42.059 0.014 0.000 0.973 12 L HN 0.710 nan 8.230 nan 0.000 0.451 13 S N -1.494 114.214 115.700 0.014 0.000 2.513 13 S HA 0.385 4.855 4.470 0.000 0.000 0.276 13 S C -2.172 172.426 174.600 -0.004 0.000 1.254 13 S CA -1.443 56.770 58.200 0.022 0.000 1.053 13 S CB 1.494 64.731 63.200 0.063 0.000 0.958 13 S HN -0.146 nan 8.310 nan 0.000 0.491 14 P HA 0.075 nan 4.420 nan 0.000 0.317 14 P C -0.303 176.972 177.300 -0.042 0.000 1.427 14 P CA -0.133 62.945 63.100 -0.037 0.000 0.820 14 P CB 0.053 31.741 31.700 -0.021 0.000 1.894 15 S N -0.258 115.428 115.700 -0.023 0.000 2.411 15 S HA 0.431 4.901 4.470 0.000 0.000 0.304 15 S C 0.765 175.447 174.600 0.136 0.000 1.098 15 S CA -0.446 57.759 58.200 0.008 0.000 1.068 15 S CB -0.239 62.950 63.200 -0.019 0.000 1.032 15 S HN 0.461 nan 8.310 nan 0.000 0.511 16 G N 2.359 111.408 108.800 0.415 0.000 2.580 16 G HA2 0.551 4.511 3.960 0.000 0.000 0.225 16 G HA3 0.551 4.511 3.960 0.000 0.000 0.225 16 G C -0.068 174.903 174.900 0.120 0.000 1.521 16 G CA -0.546 44.733 45.100 0.298 0.000 1.068 16 G HN 0.587 nan 8.290 nan 0.000 0.564 17 R N -1.799 118.654 120.500 -0.079 0.000 2.664 17 R HA 0.540 4.880 4.340 0.000 0.000 0.260 17 R C -1.026 175.166 176.300 -0.180 0.000 1.062 17 R CA -0.687 55.363 56.100 -0.083 0.000 0.902 17 R CB 2.162 32.438 30.300 -0.040 0.000 1.258 17 R HN 0.691 nan 8.270 nan 0.000 0.465 18 R N 1.323 121.731 120.500 -0.153 0.000 2.712 18 R HA 0.310 4.650 4.340 0.000 0.000 0.272 18 R C -1.823 174.414 176.300 -0.106 0.000 1.032 18 R CA -0.570 55.424 56.100 -0.176 0.000 0.874 18 R CB 1.800 31.915 30.300 -0.309 0.000 1.256 18 R HN 0.750 nan 8.270 nan 0.000 0.468 19 E N 2.926 123.094 120.200 -0.054 0.000 2.398 19 E HA 0.258 4.608 4.350 0.000 0.000 0.280 19 E C -1.734 174.934 176.600 0.114 0.000 1.122 19 E CA -0.790 55.639 56.400 0.049 0.000 0.873 19 E CB 1.258 30.986 29.700 0.046 0.000 1.294 19 E HN 0.435 nan 8.360 nan 0.000 0.435 20 L N 1.265 122.604 121.223 0.193 0.000 2.596 20 L HA 0.660 5.001 4.340 0.000 0.000 0.265 20 L C 0.342 177.298 176.870 0.143 0.000 0.962 20 L CA -0.200 54.752 54.840 0.186 0.000 0.891 20 L CB 1.386 43.619 42.059 0.290 0.000 1.248 20 L HN 1.100 nan 8.230 nan 0.000 0.410 21 A N 2.500 125.376 122.820 0.094 0.000 6.152 21 A HA -0.202 4.118 4.320 0.000 0.000 0.308 21 A C 1.122 178.750 177.584 0.073 0.000 1.919 21 A CA 0.955 53.034 52.037 0.070 0.000 0.811 21 A CB -1.048 17.985 19.000 0.055 0.000 1.220 21 A HN 1.421 nan 8.150 nan 0.000 0.409 22 A N -1.041 121.813 122.820 0.058 0.000 2.233 22 A HA 0.330 4.650 4.320 0.000 0.000 0.230 22 A C 0.990 178.615 177.584 0.069 0.000 1.347 22 A CA 1.265 53.336 52.037 0.057 0.000 1.087 22 A CB -0.813 18.212 19.000 0.042 0.000 0.871 22 A HN 0.590 nan 8.150 nan 0.000 0.519 23 D N -0.437 120.018 120.400 0.092 0.000 2.259 23 D HA 0.014 4.654 4.640 0.000 0.000 0.216 23 D C 1.420 177.806 176.300 0.143 0.000 0.961 23 D CA 0.257 54.327 54.000 0.117 0.000 0.878 23 D CB 0.047 40.931 40.800 0.140 0.000 1.009 23 D HN 0.273 nan 8.370 nan 0.000 0.490 24 L N 1.575 122.888 121.223 0.151 0.000 2.484 24 L HA 0.050 4.390 4.340 0.000 0.000 0.158 24 L C -1.615 175.315 176.870 0.100 0.000 1.161 24 L CA 0.100 55.025 54.840 0.142 0.000 2.088 24 L CB -2.153 39.990 42.059 0.140 0.000 2.337 24 L HN -0.086 nan 8.230 nan 0.000 0.594 25 P HA 0.032 nan 4.420 nan 0.000 0.248 25 P C -0.485 176.850 177.300 0.059 0.000 1.550 25 P CA 0.223 63.361 63.100 0.063 0.000 1.252 25 P CB -0.228 31.503 31.700 0.052 0.000 1.869 26 A N 3.646 126.504 122.820 0.063 0.000 2.896 26 A HA 0.286 4.606 4.320 0.000 0.000 0.232 26 A C 0.201 177.815 177.584 0.050 0.000 1.809 26 A CA -0.454 51.617 52.037 0.056 0.000 0.855 26 A CB 0.060 19.096 19.000 0.061 0.000 1.773 26 A HN 0.314 nan 8.150 nan 0.000 0.644 27 E N 1.256 121.485 120.200 0.047 0.000 2.044 27 E HA 0.285 4.635 4.350 0.000 0.000 0.282 27 E C -0.238 176.392 176.600 0.050 0.000 1.031 27 E CA -0.402 56.025 56.400 0.044 0.000 0.824 27 E CB 0.648 30.372 29.700 0.039 0.000 1.076 27 E HN 0.478 nan 8.360 nan 0.000 0.395 28 I N 0.795 121.396 120.570 0.051 0.000 2.556 28 I HA 0.266 4.436 4.170 0.000 0.000 0.284 28 I C -0.423 175.732 176.117 0.063 0.000 1.114 28 I CA -0.130 61.205 61.300 0.059 0.000 1.418 28 I CB 0.503 38.536 38.000 0.056 0.000 1.394 28 I HN 0.342 nan 8.210 nan 0.000 0.552 29 N N 7.698 126.445 118.700 0.077 0.000 2.623 29 N HA 0.454 5.194 4.740 0.000 0.000 0.256 29 N C -2.105 173.478 175.510 0.122 0.000 1.045 29 N CA -1.976 51.129 53.050 0.093 0.000 0.863 29 N CB 1.669 40.212 38.487 0.093 0.000 1.182 29 N HN 0.260 nan 8.380 nan 0.000 0.523 30 P HA -0.212 nan 4.420 nan 0.000 0.216 30 P C 0.805 178.246 177.300 0.236 0.000 1.157 30 P CA 1.385 64.574 63.100 0.147 0.000 0.880 30 P CB 0.175 31.933 31.700 0.098 0.000 0.791 31 H N -0.756 118.385 119.070 0.119 0.000 2.261 31 H HA -0.047 4.509 4.556 0.000 0.000 0.301 31 H C 1.935 177.425 175.328 0.271 0.000 1.067 31 H CA 1.339 57.503 56.048 0.194 0.000 1.297 31 H CB -1.154 28.665 29.762 0.095 0.000 1.377 31 H HN -0.114 nan 8.280 nan 0.000 0.492 32 L N -0.184 121.119 121.223 0.134 0.000 2.151 32 L HA -0.229 4.111 4.340 0.000 0.000 0.215 32 L C 1.807 178.713 176.870 0.061 0.000 1.084 32 L CA 1.030 55.894 54.840 0.041 0.000 0.764 32 L CB -0.224 41.879 42.059 0.073 0.000 0.891 32 L HN 0.330 nan 8.230 nan 0.000 0.435 33 L N -1.707 119.593 121.223 0.129 0.000 2.034 33 L HA -0.223 4.117 4.340 0.000 0.000 0.203 33 L C 2.235 179.212 176.870 0.178 0.000 1.074 33 L CA 2.034 56.962 54.840 0.146 0.000 0.748 33 L CB -1.676 40.479 42.059 0.159 0.000 0.905 33 L HN 0.552 nan 8.230 nan 0.000 0.439 34 W N 1.564 122.886 121.300 0.037 0.000 2.318 34 W HA -0.286 4.374 4.660 0.000 0.000 0.313 34 W C 2.656 179.181 176.519 0.010 0.000 1.221 34 W CA 2.374 59.754 57.345 0.057 0.000 1.266 34 W CB -0.160 29.376 29.460 0.127 0.000 1.150 34 W HN 0.277 nan 8.180 nan 0.000 0.496 35 E N -0.351 119.888 120.200 0.066 0.000 2.058 35 E HA -0.258 4.092 4.350 0.000 0.000 0.194 35 E C 1.994 178.560 176.600 -0.056 0.000 0.997 35 E CA 2.304 58.626 56.400 -0.130 0.000 0.801 35 E CB -0.376 29.188 29.700 -0.225 0.000 0.746 35 E HN 0.216 nan 8.360 nan 0.000 0.450 36 V N 0.613 120.537 119.914 0.015 0.000 2.261 36 V HA -0.251 3.869 4.120 0.000 0.000 0.246 36 V C 2.502 178.696 176.094 0.167 0.000 1.047 36 V CA 1.588 63.965 62.300 0.129 0.000 1.015 36 V CB -0.427 31.474 31.823 0.130 0.000 0.642 36 V HN 0.215 nan 8.190 nan 0.000 0.446 37 V N -0.087 119.853 119.914 0.044 0.000 2.469 37 V HA -0.304 3.817 4.120 0.000 0.000 0.251 37 V C 2.544 178.538 176.094 -0.167 0.000 1.064 37 V CA 2.320 64.604 62.300 -0.028 0.000 1.066 37 V CB -0.898 30.931 31.823 0.010 0.000 0.667 37 V HN 0.468 nan 8.190 nan 0.000 0.461 38 R N -1.229 119.092 120.500 -0.298 0.000 2.096 38 R HA -0.233 4.107 4.340 0.000 0.000 0.235 38 R C 2.128 178.363 176.300 -0.108 0.000 1.127 38 R CA 1.993 57.888 56.100 -0.342 0.000 0.968 38 R CB -0.306 29.640 30.300 -0.589 0.000 0.861 38 R HN 0.699 nan 8.270 nan 0.000 0.440 39 W N 1.290 122.446 121.300 -0.240 0.000 2.465 39 W HA -0.119 4.541 4.660 0.000 0.000 0.268 39 W C 1.824 178.141 176.519 -0.337 0.000 1.242 39 W CA 1.118 58.213 57.345 -0.417 0.000 1.248 39 W CB -0.005 29.203 29.460 -0.419 0.000 1.118 39 W HN 0.133 nan 8.180 nan 0.000 0.587 40 Q N -0.236 119.295 119.800 -0.448 0.000 2.226 40 Q HA -0.031 4.309 4.340 0.000 0.000 0.199 40 Q C 2.177 177.884 176.000 -0.488 0.000 0.945 40 Q CA 1.016 56.456 55.803 -0.605 0.000 0.861 40 Q CB -0.344 28.171 28.738 -0.371 0.000 0.953 40 Q HN 0.333 nan 8.270 nan 0.000 0.490 41 L N 0.623 121.613 121.223 -0.389 0.000 2.456 41 L HA -0.077 4.263 4.340 0.000 0.000 0.224 41 L C 2.044 178.752 176.870 -0.270 0.000 1.148 41 L CA 0.440 55.061 54.840 -0.365 0.000 0.825 41 L CB -0.373 41.514 42.059 -0.287 0.000 0.937 41 L HN 0.246 nan 8.230 nan 0.000 0.450 42 A N 1.516 124.174 122.820 -0.270 0.000 1.935 42 A HA -0.155 4.165 4.320 0.000 0.000 0.211 42 A C 1.774 179.241 177.584 -0.194 0.000 1.388 42 A CA 1.034 52.970 52.037 -0.168 0.000 0.600 42 A CB -0.516 18.385 19.000 -0.166 0.000 1.011 42 A HN 0.423 nan 8.150 nan 0.000 0.481 43 K N 0.716 120.937 120.400 -0.299 0.000 2.795 43 K HA -0.094 4.226 4.320 0.000 0.000 0.223 43 K C 1.149 177.604 176.600 -0.243 0.000 0.965 43 K CA 1.154 57.300 56.287 -0.236 0.000 1.092 43 K CB -0.375 31.957 32.500 -0.280 0.000 0.900 43 K HN 0.634 nan 8.250 nan 0.000 0.483 44 R N 0.467 120.816 120.500 -0.253 0.000 2.206 44 R HA 0.117 4.457 4.340 0.000 0.000 0.198 44 R C 0.464 176.647 176.300 -0.196 0.000 0.986 44 R CA -0.478 55.482 56.100 -0.235 0.000 1.029 44 R CB 0.105 30.239 30.300 -0.276 0.000 0.966 44 R HN 0.008 nan 8.270 nan 0.000 0.487 45 R N 0.733 121.109 120.500 -0.206 0.000 2.971 45 R HA -0.021 4.319 4.340 0.000 0.000 0.278 45 R C 0.876 177.049 176.300 -0.212 0.000 1.022 45 R CA 0.479 56.429 56.100 -0.249 0.000 1.187 45 R CB 0.278 30.343 30.300 -0.391 0.000 1.126 45 R HN 0.212 nan 8.270 nan 0.000 0.510 46 R N -0.802 119.559 120.500 -0.231 0.000 2.194 46 R HA 0.083 4.423 4.340 0.000 0.000 0.194 46 R C 0.843 177.059 176.300 -0.140 0.000 0.985 46 R CA 0.987 56.994 56.100 -0.155 0.000 1.104 46 R CB 0.533 30.759 30.300 -0.124 0.000 1.092 46 R HN 0.907 nan 8.270 nan 0.000 0.555 47 G N 0.064 108.736 108.800 -0.213 0.000 2.176 47 G HA2 -0.326 3.634 3.960 0.000 0.000 0.232 47 G HA3 -0.326 3.634 3.960 0.000 0.000 0.232 47 G C 0.857 175.733 174.900 -0.039 0.000 0.986 47 G CA 0.792 45.827 45.100 -0.109 0.000 0.643 47 G HN 0.464 nan 8.290 nan 0.000 0.522 48 T N -0.207 114.308 114.554 -0.064 0.000 2.620 48 T HA 0.015 4.365 4.350 0.000 0.000 0.267 48 T C 1.983 176.676 174.700 -0.011 0.000 1.044 48 T CA 2.010 64.089 62.100 -0.035 0.000 1.161 48 T CB -0.847 67.994 68.868 -0.045 0.000 0.862 48 T HN 2.158 nan 8.240 nan 0.000 0.438 49 A N 1.812 124.626 122.820 -0.010 0.000 2.440 49 A HA 0.309 4.629 4.320 0.000 0.000 0.298 49 A C 0.625 178.230 177.584 0.034 0.000 0.963 49 A CA 0.794 52.843 52.037 0.020 0.000 1.152 49 A CB -0.984 18.045 19.000 0.048 0.000 0.779 49 A HN 1.022 nan 8.150 nan 0.000 0.422 50 S N 2.357 118.069 115.700 0.020 0.000 2.571 50 S HA 0.771 5.241 4.470 0.000 0.000 0.284 50 S C 0.005 174.611 174.600 0.009 0.000 1.128 50 S CA 0.206 58.417 58.200 0.019 0.000 0.970 50 S CB 1.425 64.630 63.200 0.009 0.000 1.039 50 S HN 1.616 nan 8.310 nan 0.000 0.485 51 T N 1.580 116.141 114.554 0.011 0.000 2.735 51 T HA 0.693 5.043 4.350 0.000 0.000 0.262 51 T C -0.829 173.862 174.700 -0.015 0.000 0.955 51 T CA -0.745 61.353 62.100 -0.002 0.000 1.022 51 T CB 1.010 69.880 68.868 0.005 0.000 1.455 51 T HN 0.631 nan 8.240 nan 0.000 0.583 52 K N 0.015 120.397 120.400 -0.030 0.000 2.535 52 K HA 0.509 4.829 4.320 0.000 0.000 0.251 52 K C -0.927 175.639 176.600 -0.057 0.000 0.942 52 K CA -0.577 55.682 56.287 -0.046 0.000 0.798 52 K CB 2.451 34.910 32.500 -0.068 0.000 1.267 52 K HN 0.730 nan 8.250 nan 0.000 0.434 53 T N 0.172 114.695 114.554 -0.052 0.000 2.849 53 T HA 0.155 4.505 4.350 0.000 0.000 0.276 53 T C 1.359 176.017 174.700 -0.071 0.000 0.971 53 T CA -0.329 61.733 62.100 -0.062 0.000 0.949 53 T CB 0.707 69.548 68.868 -0.044 0.000 1.093 53 T HN 0.727 nan 8.240 nan 0.000 0.545 54 R N 0.136 120.595 120.500 -0.068 0.000 2.249 54 R HA 0.063 4.403 4.340 0.000 0.000 0.230 54 R C 1.326 177.601 176.300 -0.042 0.000 1.121 54 R CA 1.562 57.631 56.100 -0.053 0.000 0.997 54 R CB -0.432 29.845 30.300 -0.039 0.000 0.867 54 R HN 0.468 nan 8.270 nan 0.000 0.465 55 G N 0.229 109.005 108.800 -0.040 0.000 4.044 55 G HA2 0.130 4.090 3.960 0.000 0.000 0.297 55 G HA3 0.130 4.090 3.960 0.000 0.000 0.297 55 G C -0.142 174.733 174.900 -0.042 0.000 1.101 55 G CA -0.488 44.594 45.100 -0.030 0.000 0.884 55 G HN 0.402 nan 8.290 nan 0.000 0.538 56 E N -0.316 119.844 120.200 -0.068 0.000 2.789 56 E HA 0.167 4.517 4.350 0.000 0.000 0.217 56 E C 0.205 176.731 176.600 -0.122 0.000 0.970 56 E CA -0.173 56.181 56.400 -0.076 0.000 1.201 56 E CB 1.539 31.202 29.700 -0.061 0.000 1.069 56 E HN 0.183 nan 8.360 nan 0.000 0.499 57 V N 0.916 120.724 119.914 -0.176 0.000 3.403 57 V HA 0.274 4.394 4.120 0.000 0.000 0.305 57 V C 1.185 177.102 176.094 -0.294 0.000 1.060 57 V CA 0.303 62.405 62.300 -0.329 0.000 1.053 57 V CB 1.446 32.956 31.823 -0.522 0.000 1.198 57 V HN 0.250 nan 8.190 nan 0.000 0.447 58 A N -0.293 122.267 122.820 -0.434 0.000 2.307 58 A HA 0.280 4.600 4.320 0.000 0.000 0.218 58 A C 0.407 178.066 177.584 0.126 0.000 1.228 58 A CA -0.034 51.922 52.037 -0.135 0.000 0.857 58 A CB -0.553 18.404 19.000 -0.072 0.000 0.897 58 A HN 0.711 nan 8.150 nan 0.000 0.495 59 Y N 0.017 120.284 120.300 -0.055 0.000 2.310 59 Y HA 0.393 4.943 4.550 0.000 0.000 0.326 59 Y C 1.079 176.954 175.900 -0.042 0.000 1.151 59 Y CA -0.795 57.270 58.100 -0.059 0.000 1.195 59 Y CB 1.104 39.513 38.460 -0.086 0.000 1.210 59 Y HN 0.167 nan 8.280 nan 0.000 0.483 60 S N 1.259 117.037 115.700 0.130 0.000 2.652 60 S HA 0.293 4.763 4.470 0.000 0.000 0.270 60 S C 1.233 175.859 174.600 0.044 0.000 1.243 60 S CA -0.108 58.128 58.200 0.060 0.000 0.999 60 S CB 1.127 64.346 63.200 0.031 0.000 0.973 60 S HN 0.916 nan 8.310 nan 0.000 0.544 61 G N 1.463 110.280 108.800 0.029 0.000 2.448 61 G HA2 -0.055 3.905 3.960 0.000 0.000 0.218 61 G HA3 -0.055 3.905 3.960 0.000 0.000 0.218 61 G C 0.653 175.559 174.900 0.010 0.000 1.135 61 G CA -0.239 44.874 45.100 0.022 0.000 0.784 61 G HN 0.818 nan 8.290 nan 0.000 0.543 62 R N 1.284 121.788 120.500 0.006 0.000 4.470 62 R HA -0.137 4.203 4.340 0.000 0.000 0.158 62 R C 0.203 176.496 176.300 -0.011 0.000 0.332 62 R CA 0.187 56.286 56.100 -0.001 0.000 0.887 62 R CB -0.200 30.096 30.300 -0.006 0.000 0.993 62 R HN 0.216 nan 8.270 nan 0.000 0.256 63 K N 5.047 125.445 120.400 -0.004 0.000 2.320 63 K HA -0.145 4.175 4.320 0.000 0.000 0.273 63 K C 1.562 178.140 176.600 -0.036 0.000 1.146 63 K CA -0.025 56.254 56.287 -0.014 0.000 1.144 63 K CB 0.164 32.669 32.500 0.007 0.000 0.878 63 K HN 0.588 nan 8.250 nan 0.000 0.458 64 I N 5.569 126.069 120.570 -0.118 0.000 2.280 64 I HA -0.321 3.849 4.170 0.000 0.000 0.226 64 I C 0.512 176.566 176.117 -0.106 0.000 0.970 64 I CA 1.821 62.988 61.300 -0.222 0.000 1.279 64 I CB 0.040 37.717 38.000 -0.539 0.000 0.984 64 I HN 0.585 nan 8.210 nan 0.000 0.382 65 W N -0.115 121.213 121.300 0.045 0.000 2.380 65 W HA 0.442 5.102 4.660 0.000 0.000 0.441 65 W C -2.091 174.435 176.519 0.011 0.000 1.762 65 W CA -2.267 55.095 57.345 0.028 0.000 1.905 65 W CB -1.872 27.607 29.460 0.032 0.000 1.624 65 W HN -0.053 nan 8.180 nan 0.000 0.717 66 P HA 0.153 nan 4.420 nan 0.000 0.282 66 P C 0.557 177.913 177.300 0.093 0.000 1.259 66 P CA -0.198 62.977 63.100 0.126 0.000 0.826 66 P CB 1.158 32.903 31.700 0.075 0.000 1.064 67 Q N 1.637 121.447 119.800 0.016 0.000 2.061 67 Q HA -0.126 4.214 4.340 0.000 0.000 0.204 67 Q C 0.023 175.985 176.000 -0.064 0.000 0.984 67 Q CA 2.030 57.821 55.803 -0.021 0.000 0.846 67 Q CB 0.032 28.743 28.738 -0.045 0.000 0.902 67 Q HN 0.228 nan 8.270 nan 0.000 0.421 68 K N -1.236 119.065 120.400 -0.165 0.000 2.395 68 K HA 0.265 4.585 4.320 0.000 0.000 0.247 68 K C -0.738 175.694 176.600 -0.281 0.000 0.973 68 K CA -0.321 55.792 56.287 -0.290 0.000 0.828 68 K CB 1.260 33.409 32.500 -0.586 0.000 1.272 68 K HN 0.435 nan 8.250 nan 0.000 0.439 69 H N -1.254 117.806 119.070 -0.016 0.000 3.636 69 H HA -0.143 4.413 4.556 0.000 0.000 0.179 69 H C 0.248 175.541 175.328 -0.058 0.000 0.968 69 H CA 0.911 56.940 56.048 -0.032 0.000 1.220 69 H CB -1.313 28.436 29.762 -0.022 0.000 1.023 69 H HN 0.589 nan 8.280 nan 0.000 0.366 70 T N -0.496 114.069 114.554 0.020 0.000 3.148 70 T HA 0.206 4.556 4.350 0.000 0.000 0.253 70 T C 1.943 176.560 174.700 -0.138 0.000 1.134 70 T CA 0.977 63.016 62.100 -0.103 0.000 1.051 70 T CB 0.190 68.919 68.868 -0.232 0.000 0.959 70 T HN 0.820 nan 8.240 nan 0.000 0.525 71 G N 1.956 110.716 108.800 -0.068 0.000 2.175 71 G HA2 -0.302 3.658 3.960 0.000 0.000 0.265 71 G HA3 -0.302 3.658 3.960 0.000 0.000 0.265 71 G C 0.772 175.603 174.900 -0.114 0.000 0.979 71 G CA 0.390 45.446 45.100 -0.073 0.000 0.663 71 G HN 0.341 nan 8.290 nan 0.000 0.533 72 R N 0.164 120.559 120.500 -0.175 0.000 1.832 72 R HA 0.875 5.215 4.340 0.000 0.000 0.134 72 R C 0.758 177.035 176.300 -0.038 0.000 0.929 72 R CA 0.426 56.394 56.100 -0.220 0.000 1.715 72 R CB -0.587 29.304 30.300 -0.682 0.000 1.392 72 R HN 0.878 nan 8.270 nan 0.000 0.655 73 A N 0.511 123.395 122.820 0.106 0.000 2.485 73 A HA 0.557 4.877 4.320 0.000 0.000 0.292 73 A C -0.800 176.621 177.584 -0.272 0.000 1.147 73 A CA -0.826 51.177 52.037 -0.056 0.000 0.750 73 A CB 1.108 20.061 19.000 -0.078 0.000 1.331 73 A HN 0.539 nan 8.150 nan 0.000 0.419 74 R N 1.190 121.478 120.500 -0.353 0.000 2.537 74 R HA 0.525 4.865 4.340 0.000 0.000 0.280 74 R C -1.047 174.848 176.300 -0.676 0.000 1.058 74 R CA 0.149 56.048 56.100 -0.333 0.000 1.057 74 R CB 0.155 30.352 30.300 -0.172 0.000 0.973 74 R HN 0.724 nan 8.270 nan 0.000 0.438 75 H N 0.504 119.530 119.070 -0.073 0.000 3.037 75 H HA 0.317 4.873 4.556 0.000 0.000 0.355 75 H C -0.046 175.211 175.328 -0.119 0.000 1.263 75 H CA -0.341 55.600 56.048 -0.178 0.000 1.129 75 H CB 1.966 31.459 29.762 -0.448 0.000 1.861 75 H HN 0.772 nan 8.280 nan 0.000 0.546 76 G N 0.180 109.012 108.800 0.053 0.000 2.727 76 G HA2 0.121 4.081 3.960 0.000 0.000 0.212 76 G HA3 0.121 4.081 3.960 0.000 0.000 0.212 76 G C -0.300 174.610 174.900 0.016 0.000 2.076 76 G CA 0.077 45.192 45.100 0.026 0.000 0.744 76 G HN 0.647 nan 8.290 nan 0.000 0.775 77 D N -0.314 120.112 120.400 0.045 0.000 2.340 77 D HA 0.323 4.963 4.640 0.000 0.000 0.240 77 D C 1.445 177.814 176.300 0.116 0.000 1.001 77 D CA -0.755 53.275 54.000 0.051 0.000 0.888 77 D CB 1.966 42.797 40.800 0.050 0.000 1.310 77 D HN 0.270 nan 8.370 nan 0.000 0.474 78 I N 1.196 121.818 120.570 0.087 0.000 2.145 78 I HA -0.261 3.909 4.170 0.000 0.000 0.244 78 I C 2.632 178.805 176.117 0.093 0.000 1.075 78 I CA 1.846 63.136 61.300 -0.016 0.000 1.332 78 I CB -0.785 36.971 38.000 -0.407 0.000 1.033 78 I HN 0.687 nan 8.210 nan 0.000 0.410 79 G N 0.957 109.867 108.800 0.182 0.000 3.048 79 G HA2 -0.315 3.645 3.960 0.000 0.000 0.226 79 G HA3 -0.315 3.645 3.960 0.000 0.000 0.226 79 G C 0.828 175.757 174.900 0.049 0.000 1.072 79 G CA 1.027 46.194 45.100 0.111 0.000 0.721 79 G HN 0.609 nan 8.290 nan 0.000 0.661 80 A N 0.759 123.627 122.820 0.080 0.000 2.351 80 A HA 0.579 4.899 4.320 0.000 0.000 0.257 80 A C -0.045 177.579 177.584 0.066 0.000 1.087 80 A CA -0.550 51.525 52.037 0.063 0.000 0.798 80 A CB 0.847 19.898 19.000 0.086 0.000 1.033 80 A HN 0.162 nan 8.150 nan 0.000 0.488 81 P HA -0.198 nan 4.420 nan 0.000 0.207 81 P C 0.914 178.255 177.300 0.069 0.000 0.926 81 P CA 1.449 64.558 63.100 0.016 0.000 0.982 81 P CB -0.610 31.079 31.700 -0.018 0.000 0.686 82 I N -3.807 116.811 120.570 0.080 0.000 3.115 82 I HA -0.115 4.055 4.170 0.000 0.000 0.315 82 I C 0.632 176.890 176.117 0.234 0.000 1.211 82 I CA 0.345 61.715 61.300 0.116 0.000 1.453 82 I CB -0.923 37.136 38.000 0.098 0.000 1.307 82 I HN 0.347 nan 8.210 nan 0.000 0.568 83 F N 3.602 123.536 119.950 -0.028 0.000 2.380 83 F HA -0.219 4.308 4.527 0.000 0.000 0.485 83 F C 0.957 176.734 175.800 -0.038 0.000 1.217 83 F CA -0.114 57.843 58.000 -0.072 0.000 1.556 83 F CB -1.114 37.803 39.000 -0.139 0.000 2.368 83 F HN 0.632 nan 8.300 nan 0.000 0.729 84 V N 1.723 121.707 119.914 0.116 0.000 2.411 84 V HA -0.449 3.671 4.120 0.000 0.000 0.225 84 V C 2.147 178.211 176.094 -0.049 0.000 0.970 84 V CA 2.552 64.863 62.300 0.018 0.000 1.103 84 V CB -1.363 30.470 31.823 0.017 0.000 0.871 84 V HN 1.005 nan 8.190 nan 0.000 0.510 85 G N 0.828 109.564 108.800 -0.106 0.000 2.899 85 G HA2 0.364 4.324 3.960 0.000 0.000 0.258 85 G HA3 0.364 4.324 3.960 0.000 0.000 0.258 85 G C 0.349 175.223 174.900 -0.043 0.000 0.765 85 G CA 0.723 45.778 45.100 -0.075 0.000 2.018 85 G HN 1.042 nan 8.290 nan 0.000 0.587 86 G N -0.305 108.462 108.800 -0.055 0.000 3.099 86 G HA2 0.657 4.617 3.960 0.000 0.000 0.151 86 G HA3 0.657 4.617 3.960 0.000 0.000 0.151 86 G C -0.025 174.826 174.900 -0.082 0.000 1.265 86 G CA -0.251 44.823 45.100 -0.044 0.000 0.981 86 G HN 0.742 nan 8.290 nan 0.000 0.601 87 G N -0.519 108.236 108.800 -0.074 0.000 2.782 87 G HA2 0.533 4.493 3.960 0.000 0.000 0.289 87 G HA3 0.533 4.493 3.960 0.000 0.000 0.289 87 G C -0.425 174.429 174.900 -0.078 0.000 1.463 87 G CA -0.250 44.796 45.100 -0.089 0.000 1.019 87 G HN 0.639 nan 8.290 nan 0.000 0.536 88 V N 2.667 122.538 119.914 -0.072 0.000 3.549 88 V HA -0.053 4.067 4.120 0.000 0.000 0.300 88 V C 1.717 177.729 176.094 -0.137 0.000 1.154 88 V CA 0.589 62.840 62.300 -0.081 0.000 1.268 88 V CB 0.871 32.661 31.823 -0.055 0.000 1.054 88 V HN 0.535 nan 8.190 nan 0.000 0.501 89 V N 2.588 122.379 119.914 -0.204 0.000 2.326 89 V HA -0.001 4.119 4.120 0.000 0.000 0.164 89 V C 0.858 176.696 176.094 -0.426 0.000 0.987 89 V CA 0.886 62.915 62.300 -0.452 0.000 1.308 89 V CB -0.570 30.884 31.823 -0.616 0.000 0.794 89 V HN 0.721 nan 8.190 nan 0.000 0.448 90 F N 2.004 121.958 119.950 0.008 0.000 2.833 90 F HA 0.493 5.020 4.527 0.000 0.000 0.327 90 F C 1.264 177.070 175.800 0.010 0.000 1.184 90 F CA -0.661 57.344 58.000 0.007 0.000 1.328 90 F CB -1.405 37.600 39.000 0.007 0.000 1.440 90 F HN 0.269 nan 8.300 nan 0.000 0.569 91 G N 1.331 110.185 108.800 0.091 0.000 2.559 91 G HA2 0.195 4.155 3.960 0.000 0.000 0.235 91 G HA3 0.195 4.155 3.960 0.000 0.000 0.235 91 G C -2.351 172.603 174.900 0.091 0.000 1.266 91 G CA -0.895 44.246 45.100 0.068 0.000 0.847 91 G HN 0.113 nan 8.290 nan 0.000 0.583 92 P HA 0.075 nan 4.420 nan 0.000 0.267 92 P C -0.208 177.138 177.300 0.077 0.000 1.195 92 P CA 0.425 63.577 63.100 0.086 0.000 0.773 92 P CB 0.432 32.178 31.700 0.078 0.000 0.837 93 K N 2.172 122.623 120.400 0.085 0.000 2.502 93 K HA 0.426 4.746 4.320 0.000 0.000 0.257 93 K C -2.752 173.896 176.600 0.080 0.000 0.938 93 K CA -2.425 53.904 56.287 0.070 0.000 0.819 93 K CB 1.345 33.884 32.500 0.065 0.000 1.333 93 K HN 0.115 nan 8.250 nan 0.000 0.434 94 P HA -0.024 nan 4.420 nan 0.000 0.260 94 P C -0.794 176.556 177.300 0.083 0.000 1.172 94 P CA 0.634 63.773 63.100 0.065 0.000 0.760 94 P CB 0.266 31.989 31.700 0.039 0.000 0.773 95 R N 0.990 121.569 120.500 0.132 0.000 2.979 95 R HA 0.348 4.688 4.340 0.000 0.000 0.245 95 R C -1.815 174.643 176.300 0.263 0.000 1.104 95 R CA -0.935 55.247 56.100 0.137 0.000 1.056 95 R CB 0.427 30.773 30.300 0.077 0.000 1.265 95 R HN 0.241 nan 8.270 nan 0.000 0.470 96 D N 1.810 122.326 120.400 0.194 0.000 2.339 96 D HA 0.129 4.769 4.640 0.000 0.000 0.245 96 D C -0.668 175.855 176.300 0.371 0.000 1.115 96 D CA -0.135 54.021 54.000 0.259 0.000 0.917 96 D CB 0.575 41.448 40.800 0.123 0.000 1.192 96 D HN 0.600 nan 8.370 nan 0.000 0.428 97 Y N 1.150 121.459 120.300 0.015 0.000 2.781 97 Y HA 0.214 4.764 4.550 0.000 0.000 0.326 97 Y C 0.168 176.108 175.900 0.067 0.000 1.019 97 Y CA -0.921 57.205 58.100 0.044 0.000 1.372 97 Y CB 0.285 38.757 38.460 0.021 0.000 1.260 97 Y HN 0.297 nan 8.280 nan 0.000 0.546 98 S N 0.199 116.016 115.700 0.195 0.000 2.502 98 S HA 0.533 5.003 4.470 0.000 0.000 0.304 98 S C -1.084 173.648 174.600 0.219 0.000 1.097 98 S CA -0.665 57.608 58.200 0.121 0.000 1.045 98 S CB 0.677 63.894 63.200 0.028 0.000 1.019 98 S HN 0.346 nan 8.310 nan 0.000 0.481 99 Y N -0.505 119.916 120.300 0.203 0.000 2.646 99 Y HA 0.524 5.074 4.550 0.000 0.000 0.334 99 Y C -0.062 175.970 175.900 0.221 0.000 1.004 99 Y CA -1.223 56.978 58.100 0.168 0.000 1.301 99 Y CB -0.348 38.174 38.460 0.102 0.000 1.093 99 Y HN 0.564 nan 8.280 nan 0.000 0.530 100 T N 5.525 120.201 114.554 0.204 0.000 2.393 100 T HA -0.122 4.228 4.350 0.000 0.000 0.225 100 T C 0.168 174.804 174.700 -0.107 0.000 1.123 100 T CA 0.676 62.855 62.100 0.132 0.000 1.701 100 T CB -0.572 68.344 68.868 0.080 0.000 1.100 100 T HN 0.622 nan 8.240 nan 0.000 0.472 101 L N 7.127 127.975 121.223 -0.625 0.000 2.426 101 L HA 0.353 4.693 4.340 0.000 0.000 0.271 101 L C -2.009 174.495 176.870 -0.610 0.000 1.169 101 L CA -1.837 52.448 54.840 -0.925 0.000 0.836 101 L CB 0.108 40.879 42.059 -2.147 0.000 1.112 101 L HN 0.288 nan 8.230 nan 0.000 0.465 102 P HA -0.090 nan 4.420 nan 0.000 0.259 102 P C -0.954 176.193 177.300 -0.255 0.000 1.163 102 P CA 0.597 63.559 63.100 -0.230 0.000 0.760 102 P CB 0.109 31.714 31.700 -0.158 0.000 0.762 103 K N 3.433 123.729 120.400 -0.172 0.000 3.322 103 K HA 0.033 4.353 4.320 0.000 0.000 0.291 103 K C 0.932 177.473 176.600 -0.099 0.000 1.131 103 K CA 0.432 56.639 56.287 -0.133 0.000 1.185 103 K CB -0.049 32.402 32.500 -0.082 0.000 1.338 103 K HN 0.408 nan 8.250 nan 0.000 0.380 104 K N -1.048 119.285 120.400 -0.111 0.000 2.705 104 K HA 0.042 4.362 4.320 0.000 0.000 0.197 104 K C 0.927 177.482 176.600 -0.074 0.000 1.624 104 K CA 0.092 56.333 56.287 -0.077 0.000 1.197 104 K CB 0.893 33.355 32.500 -0.062 0.000 1.603 104 K HN -0.069 nan 8.250 nan 0.000 0.597 105 V N 2.386 122.237 119.914 -0.106 0.000 3.573 105 V HA 0.016 4.136 4.120 0.000 0.000 0.270 105 V C 1.105 177.148 176.094 -0.085 0.000 1.221 105 V CA 0.828 63.076 62.300 -0.087 0.000 1.163 105 V CB -0.548 31.211 31.823 -0.106 0.000 0.847 105 V HN 0.174 nan 8.190 nan 0.000 0.468 106 R N 0.075 120.509 120.500 -0.110 0.000 2.480 106 R HA 0.259 4.599 4.340 0.000 0.000 0.277 106 R C 0.914 177.218 176.300 0.008 0.000 1.008 106 R CA -0.072 56.002 56.100 -0.045 0.000 1.090 106 R CB 0.235 30.477 30.300 -0.095 0.000 1.234 106 R HN 0.306 nan 8.270 nan 0.000 0.549 107 K N 0.102 120.498 120.400 -0.007 0.000 2.763 107 K HA 0.175 4.495 4.320 0.000 0.000 0.207 107 K C 1.433 178.038 176.600 0.010 0.000 1.532 107 K CA -0.067 56.216 56.287 -0.006 0.000 1.059 107 K CB -0.009 32.466 32.500 -0.042 0.000 1.854 107 K HN -0.154 nan 8.250 nan 0.000 0.497 108 K N 1.179 121.579 120.400 0.000 0.000 2.034 108 K HA -0.118 4.202 4.320 0.000 0.000 0.214 108 K C 2.031 178.655 176.600 0.041 0.000 1.051 108 K CA 2.098 58.395 56.287 0.015 0.000 0.931 108 K CB -0.689 31.817 32.500 0.009 0.000 0.715 108 K HN 0.376 nan 8.250 nan 0.000 0.446 109 G N 1.648 110.474 108.800 0.043 0.000 2.744 109 G HA2 -0.086 3.875 3.960 0.000 0.000 0.211 109 G HA3 -0.086 3.875 3.960 0.000 0.000 0.211 109 G C 1.327 176.278 174.900 0.085 0.000 1.143 109 G CA -0.154 44.985 45.100 0.065 0.000 0.788 109 G HN 0.090 nan 8.290 nan 0.000 0.534 110 L N 1.206 122.481 121.223 0.086 0.000 1.984 110 L HA 0.233 4.574 4.340 0.000 0.000 0.207 110 L C 2.777 179.740 176.870 0.155 0.000 1.111 110 L CA 1.939 56.851 54.840 0.120 0.000 0.770 110 L CB -1.216 40.911 42.059 0.114 0.000 0.900 110 L HN 0.229 nan 8.230 nan 0.000 0.441 111 A N 0.014 122.955 122.820 0.202 0.000 2.194 111 A HA -0.267 4.053 4.320 0.000 0.000 0.220 111 A C 2.250 179.936 177.584 0.169 0.000 1.162 111 A CA 1.926 54.142 52.037 0.298 0.000 0.674 111 A CB -0.722 18.457 19.000 0.299 0.000 0.789 111 A HN 0.714 nan 8.150 nan 0.000 0.470 112 M N -0.714 118.957 119.600 0.119 0.000 2.156 112 M HA -0.064 4.416 4.480 0.000 0.000 0.264 112 M C 2.108 178.459 176.300 0.085 0.000 1.067 112 M CA 1.589 56.945 55.300 0.093 0.000 1.131 112 M CB -0.162 32.487 32.600 0.081 0.000 1.368 112 M HN 0.409 nan 8.290 nan 0.000 0.416 113 A N -0.807 122.063 122.820 0.084 0.000 2.209 113 A HA 0.022 4.342 4.320 0.000 0.000 0.212 113 A C 1.783 179.396 177.584 0.048 0.000 1.158 113 A CA 0.833 52.912 52.037 0.069 0.000 0.742 113 A CB -0.464 18.580 19.000 0.073 0.000 0.790 113 A HN 0.416 nan 8.150 nan 0.000 0.472 114 V N -1.232 118.711 119.914 0.049 0.000 3.125 114 V HA 0.022 4.142 4.120 0.000 0.000 0.249 114 V C 2.682 178.803 176.094 0.045 0.000 1.113 114 V CA 1.177 63.476 62.300 -0.001 0.000 1.106 114 V CB -0.176 31.593 31.823 -0.091 0.000 0.768 114 V HN 0.569 nan 8.190 nan 0.000 0.468 115 A N 0.551 123.418 122.820 0.079 0.000 1.826 115 A HA -0.217 4.103 4.320 0.000 0.000 0.214 115 A C 1.993 179.618 177.584 0.069 0.000 1.212 115 A CA 1.827 53.918 52.037 0.089 0.000 0.605 115 A CB -0.852 18.203 19.000 0.091 0.000 0.861 115 A HN 0.502 nan 8.150 nan 0.000 0.447 116 D N -0.962 119.476 120.400 0.063 0.000 2.158 116 D HA -0.221 4.419 4.640 0.000 0.000 0.197 116 D C 2.024 178.352 176.300 0.047 0.000 0.995 116 D CA 1.480 55.512 54.000 0.054 0.000 0.846 116 D CB -0.055 40.779 40.800 0.055 0.000 0.941 116 D HN 0.207 nan 8.370 nan 0.000 0.456 117 R N 0.245 120.772 120.500 0.044 0.000 2.127 117 R HA 0.001 4.341 4.340 0.000 0.000 0.238 117 R C 1.775 178.099 176.300 0.039 0.000 1.134 117 R CA 1.587 57.709 56.100 0.035 0.000 0.975 117 R CB -0.910 29.404 30.300 0.023 0.000 0.865 117 R HN 0.258 nan 8.270 nan 0.000 0.447 118 A N 0.077 122.927 122.820 0.050 0.000 1.832 118 A HA -0.046 4.274 4.320 0.000 0.000 0.214 118 A C 2.072 179.684 177.584 0.046 0.000 1.242 118 A CA 1.134 53.205 52.037 0.056 0.000 0.603 118 A CB -0.746 18.302 19.000 0.080 0.000 0.902 118 A HN 0.334 nan 8.150 nan 0.000 0.455 119 R N -0.278 120.251 120.500 0.049 0.000 2.279 119 R HA -0.299 4.041 4.340 0.000 0.000 0.264 119 R C 1.878 178.196 176.300 0.031 0.000 1.138 119 R CA 2.294 58.418 56.100 0.040 0.000 0.981 119 R CB -0.518 29.806 30.300 0.040 0.000 0.909 119 R HN 0.609 nan 8.270 nan 0.000 0.462 120 E N -1.649 118.569 120.200 0.029 0.000 2.147 120 E HA -0.190 4.160 4.350 0.000 0.000 0.199 120 E C 1.681 178.291 176.600 0.017 0.000 1.005 120 E CA 1.625 58.038 56.400 0.021 0.000 0.810 120 E CB -0.330 29.383 29.700 0.021 0.000 0.736 120 E HN 0.732 nan 8.360 nan 0.000 0.460 121 G N 0.061 108.873 108.800 0.020 0.000 2.352 121 G HA2 -0.238 3.722 3.960 0.000 0.000 0.204 121 G HA3 -0.238 3.722 3.960 0.000 0.000 0.204 121 G C 0.979 175.887 174.900 0.013 0.000 1.004 121 G CA 0.223 45.332 45.100 0.014 0.000 0.648 121 G HN 0.168 nan 8.290 nan 0.000 0.491 122 K N 0.495 120.904 120.400 0.015 0.000 2.665 122 K HA 0.365 4.685 4.320 0.000 0.000 0.196 122 K C 0.919 177.535 176.600 0.026 0.000 1.021 122 K CA -0.058 56.238 56.287 0.016 0.000 1.066 122 K CB -0.388 32.122 32.500 0.016 0.000 0.849 122 K HN 0.528 nan 8.250 nan 0.000 0.500 123 L N 0.443 121.684 121.223 0.030 0.000 2.452 123 L HA 0.445 4.785 4.340 0.000 0.000 0.267 123 L C -0.446 176.445 176.870 0.034 0.000 1.188 123 L CA -0.146 54.719 54.840 0.042 0.000 0.821 123 L CB 0.415 42.507 42.059 0.055 0.000 1.102 123 L HN 0.097 nan 8.230 nan 0.000 0.470 124 L N 4.427 125.677 121.223 0.044 0.000 3.020 124 L HA 0.720 5.060 4.340 0.000 0.000 0.273 124 L C -2.124 174.772 176.870 0.043 0.000 1.018 124 L CA -0.549 54.308 54.840 0.029 0.000 0.950 124 L CB 1.738 43.810 42.059 0.022 0.000 1.510 124 L HN 0.797 nan 8.230 nan 0.000 0.404 125 L N 1.210 122.445 121.223 0.019 0.000 2.902 125 L HA 0.682 5.022 4.340 0.000 0.000 0.261 125 L C -0.751 176.103 176.870 -0.027 0.000 0.928 125 L CA -0.768 54.094 54.840 0.035 0.000 1.024 125 L CB 0.679 42.753 42.059 0.025 0.000 1.629 125 L HN 0.691 nan 8.230 nan 0.000 0.478 126 V N 0.283 120.190 119.914 -0.012 0.000 5.049 126 V HA 0.724 4.844 4.120 0.000 0.000 0.272 126 V C 0.620 176.627 176.094 -0.145 0.000 1.299 126 V CA 1.335 63.567 62.300 -0.114 0.000 0.684 126 V CB 1.022 32.827 31.823 -0.030 0.000 1.251 126 V HN 1.205 nan 8.190 nan 0.000 0.380 127 E N -1.105 118.962 120.200 -0.223 0.000 1.306 127 E HA 0.204 4.554 4.350 0.000 0.000 0.217 127 E C 0.436 176.914 176.600 -0.204 0.000 1.057 127 E CA 0.491 56.815 56.400 -0.125 0.000 1.133 127 E CB -0.936 28.728 29.700 -0.060 0.000 4.662 127 E HN 1.268 nan 8.360 nan 0.000 0.697 128 A N 0.292 122.988 122.820 -0.207 0.000 2.259 128 A HA 0.677 4.997 4.320 0.000 0.000 0.278 128 A C -0.765 176.500 177.584 -0.531 0.000 1.107 128 A CA 0.289 52.274 52.037 -0.088 0.000 0.828 128 A CB 0.174 19.262 19.000 0.146 0.000 1.111 128 A HN 0.198 nan 8.150 nan 0.000 0.498 129 F N -1.215 118.626 119.950 -0.183 0.000 3.508 129 F HA 0.373 4.900 4.527 0.000 0.000 0.414 129 F C 0.808 176.260 175.800 -0.580 0.000 1.119 129 F CA -0.169 57.294 58.000 -0.895 0.000 1.383 129 F CB 0.488 39.101 39.000 -0.645 0.000 2.460 129 F HN 0.632 nan 8.300 nan 0.000 0.737 130 A N 1.170 123.751 122.820 -0.399 0.000 2.067 130 A HA 0.308 4.628 4.320 0.000 0.000 0.217 130 A C 1.678 179.235 177.584 -0.045 0.000 1.156 130 A CA 1.118 53.156 52.037 0.001 0.000 0.683 130 A CB -0.321 18.884 19.000 0.343 0.000 0.808 130 A HN 0.701 nan 8.150 nan 0.000 0.455 131 G N -0.024 108.656 108.800 -0.199 0.000 3.515 131 G HA2 0.443 4.403 3.960 0.000 0.000 0.288 131 G HA3 0.443 4.403 3.960 0.000 0.000 0.288 131 G C 0.172 175.033 174.900 -0.065 0.000 1.012 131 G CA 0.271 45.371 45.100 -0.000 0.000 1.689 131 G HN 0.230 nan 8.290 nan 0.000 0.572 132 V N 2.229 122.092 119.914 -0.085 0.000 6.448 132 V HA 0.333 4.453 4.120 0.000 0.000 0.273 132 V C 1.436 177.484 176.094 -0.077 0.000 1.610 132 V CA -0.302 61.925 62.300 -0.123 0.000 0.593 132 V CB -0.043 31.714 31.823 -0.110 0.000 1.480 132 V HN 0.770 nan 8.190 nan 0.000 0.367 133 N N 0.717 119.375 118.700 -0.070 0.000 2.685 133 N HA -0.197 4.543 4.740 0.000 0.000 0.251 133 N C 0.560 176.042 175.510 -0.047 0.000 1.020 133 N CA 0.327 53.347 53.050 -0.050 0.000 0.762 133 N CB -1.312 37.158 38.487 -0.028 0.000 0.958 133 N HN 1.229 nan 8.380 nan 0.000 0.539 134 G N 0.490 109.249 108.800 -0.069 0.000 2.121 134 G HA2 -0.234 3.727 3.960 0.000 0.000 0.237 134 G HA3 -0.234 3.727 3.960 0.000 0.000 0.237 134 G C -0.157 174.727 174.900 -0.026 0.000 0.628 134 G CA 0.899 45.963 45.100 -0.060 0.000 1.062 134 G HN 0.456 nan 8.290 nan 0.000 0.350 135 K N 0.730 121.131 120.400 0.002 0.000 2.546 135 K HA 0.630 4.950 4.320 0.000 0.000 0.264 135 K C 1.307 177.941 176.600 0.057 0.000 0.937 135 K CA -0.106 56.192 56.287 0.019 0.000 0.833 135 K CB 0.609 33.118 32.500 0.016 0.000 1.378 135 K HN 0.038 nan 8.250 nan 0.000 0.432 136 T N 1.830 116.411 114.554 0.044 0.000 2.674 136 T HA -0.095 4.255 4.350 0.000 0.000 0.265 136 T C 0.930 175.654 174.700 0.039 0.000 1.039 136 T CA 1.486 63.621 62.100 0.059 0.000 1.150 136 T CB -0.077 68.802 68.868 0.019 0.000 0.864 136 T HN 0.502 nan 8.240 nan 0.000 0.427 137 K N 0.649 121.059 120.400 0.016 0.000 2.288 137 K HA 0.029 4.349 4.320 0.000 0.000 0.201 137 K C 2.404 179.015 176.600 0.019 0.000 1.048 137 K CA 0.350 56.635 56.287 -0.003 0.000 0.956 137 K CB 0.030 32.532 32.500 0.004 0.000 0.746 137 K HN 0.242 nan 8.250 nan 0.000 0.461 138 E N 0.635 120.867 120.200 0.053 0.000 2.035 138 E HA -0.229 4.121 4.350 0.000 0.000 0.204 138 E C 1.739 178.421 176.600 0.138 0.000 1.025 138 E CA 1.705 58.152 56.400 0.077 0.000 0.835 138 E CB -0.167 29.572 29.700 0.064 0.000 0.764 138 E HN 0.354 nan 8.360 nan 0.000 0.457 139 F N 0.698 120.679 119.950 0.051 0.000 2.615 139 F HA -0.000 4.527 4.527 0.000 0.000 0.297 139 F C 1.934 177.875 175.800 0.235 0.000 1.124 139 F CA 0.199 58.284 58.000 0.141 0.000 1.451 139 F CB -0.237 38.798 39.000 0.059 0.000 1.103 139 F HN -0.020 nan 8.300 nan 0.000 0.569 140 L N 1.663 122.634 121.223 -0.421 0.000 2.081 140 L HA -0.073 4.267 4.340 0.000 0.000 0.212 140 L C 2.390 179.129 176.870 -0.218 0.000 1.080 140 L CA 2.130 56.695 54.840 -0.459 0.000 0.754 140 L CB -1.301 40.648 42.059 -0.183 0.000 0.893 140 L HN 0.249 nan 8.230 nan 0.000 0.433 141 A N -2.654 120.133 122.820 -0.054 0.000 2.119 141 A HA -0.183 4.137 4.320 0.000 0.000 0.216 141 A C 1.986 179.619 177.584 0.082 0.000 1.152 141 A CA 0.864 52.913 52.037 0.019 0.000 0.708 141 A CB -1.039 17.995 19.000 0.056 0.000 0.805 141 A HN 0.682 nan 8.150 nan 0.000 0.460 142 W N -0.170 121.086 121.300 -0.074 0.000 2.737 142 W HA 0.298 4.958 4.660 0.000 0.000 0.262 142 W C 1.966 178.509 176.519 0.039 0.000 1.282 142 W CA 0.727 58.096 57.345 0.040 0.000 1.386 142 W CB 0.281 29.871 29.460 0.216 0.000 1.099 142 W HN 0.276 nan 8.180 nan 0.000 0.621 143 A N -0.508 122.323 122.820 0.019 0.000 2.251 143 A HA 0.067 4.387 4.320 0.000 0.000 0.209 143 A C 1.723 179.314 177.584 0.011 0.000 1.187 143 A CA 0.726 52.781 52.037 0.030 0.000 0.823 143 A CB -0.391 18.421 19.000 -0.313 0.000 0.846 143 A HN 0.265 nan 8.150 nan 0.000 0.486 144 K N -0.341 120.029 120.400 -0.050 0.000 2.202 144 K HA -0.001 4.320 4.320 0.000 0.000 0.201 144 K C 1.576 178.115 176.600 -0.101 0.000 1.051 144 K CA 0.666 56.920 56.287 -0.055 0.000 0.977 144 K CB 0.055 32.529 32.500 -0.044 0.000 0.792 144 K HN 0.352 nan 8.250 nan 0.000 0.469 145 E N 0.896 120.994 120.200 -0.170 0.000 2.006 145 E HA -0.175 4.175 4.350 0.000 0.000 0.192 145 E C 2.065 178.523 176.600 -0.238 0.000 0.993 145 E CA 1.148 57.410 56.400 -0.231 0.000 0.808 145 E CB -0.570 28.906 29.700 -0.373 0.000 0.764 145 E HN 0.339 nan 8.360 nan 0.000 0.449 146 A N 0.608 123.233 122.820 -0.325 0.000 1.957 146 A HA -0.249 4.071 4.320 0.000 0.000 0.224 146 A C 1.778 179.283 177.584 -0.131 0.000 1.287 146 A CA 3.036 54.922 52.037 -0.252 0.000 0.682 146 A CB -0.905 18.002 19.000 -0.156 0.000 0.833 146 A HN 0.564 nan 8.150 nan 0.000 0.482 147 G N -2.705 106.041 108.800 -0.091 0.000 2.338 147 G HA2 0.038 3.998 3.960 0.000 0.000 0.115 147 G HA3 0.038 3.998 3.960 0.000 0.000 0.115 147 G C -0.297 174.567 174.900 -0.059 0.000 1.053 147 G CA -0.103 44.952 45.100 -0.075 0.000 0.733 147 G HN 0.758 nan 8.290 nan 0.000 0.482 148 L N 1.161 122.356 121.223 -0.047 0.000 2.387 148 L HA 0.353 4.693 4.340 0.000 0.000 0.259 148 L C 0.582 177.311 176.870 -0.236 0.000 1.050 148 L CA -0.878 53.909 54.840 -0.088 0.000 0.922 148 L CB 0.893 43.066 42.059 0.189 0.000 1.280 148 L HN 0.155 nan 8.230 nan 0.000 0.449 149 D N 1.067 121.287 120.400 -0.301 0.000 2.269 149 D HA 0.005 4.645 4.640 0.000 0.000 0.208 149 D C 1.665 177.661 176.300 -0.507 0.000 0.963 149 D CA 1.066 54.891 54.000 -0.292 0.000 0.864 149 D CB 0.253 40.921 40.800 -0.220 0.000 0.936 149 D HN 0.686 nan 8.370 nan 0.000 0.505 150 G N -0.646 107.544 108.800 -1.017 0.000 2.195 150 G HA2 -0.316 3.644 3.960 0.000 0.000 0.224 150 G HA3 -0.316 3.644 3.960 0.000 0.000 0.224 150 G C 1.339 175.588 174.900 -1.085 0.000 0.990 150 G CA 0.395 44.395 45.100 -1.833 0.000 0.639 150 G HN 0.308 nan 8.290 nan 0.000 0.514 151 S N 0.218 115.563 115.700 -0.592 0.000 2.387 151 S HA 0.114 4.584 4.470 0.000 0.000 0.226 151 S C 0.792 175.240 174.600 -0.253 0.000 1.026 151 S CA 0.999 59.006 58.200 -0.322 0.000 0.972 151 S CB 0.087 63.161 63.200 -0.211 0.000 0.814 151 S HN 0.666 nan 8.310 nan 0.000 0.477 152 E N 2.777 122.814 120.200 -0.271 0.000 2.081 152 E HA 0.284 4.634 4.350 0.000 0.000 0.281 152 E C -0.492 176.090 176.600 -0.030 0.000 0.986 152 E CA -0.411 55.917 56.400 -0.121 0.000 0.796 152 E CB 0.993 30.645 29.700 -0.079 0.000 1.085 152 E HN 0.338 nan 8.360 nan 0.000 0.398 153 S N 1.407 117.154 115.700 0.078 0.000 2.568 153 S HA 0.273 4.743 4.470 0.000 0.000 0.282 153 S C 0.153 174.885 174.600 0.221 0.000 1.338 153 S CA -0.772 57.582 58.200 0.257 0.000 1.045 153 S CB 0.960 64.272 63.200 0.188 0.000 0.873 153 S HN 0.229 nan 8.310 nan 0.000 0.516 154 V N 2.850 122.941 119.914 0.294 0.000 2.668 154 V HA 0.312 4.432 4.120 0.000 0.000 0.304 154 V C -0.560 175.614 176.094 0.133 0.000 1.071 154 V CA -0.946 61.475 62.300 0.202 0.000 0.894 154 V CB 1.677 33.654 31.823 0.256 0.000 1.008 154 V HN 0.942 nan 8.190 nan 0.000 0.425 155 L N 5.849 127.117 121.223 0.075 0.000 2.515 155 L HA 0.459 4.799 4.340 0.000 0.000 0.281 155 L C -0.527 176.369 176.870 0.043 0.000 1.131 155 L CA 0.498 55.360 54.840 0.036 0.000 0.905 155 L CB 0.252 42.318 42.059 0.011 0.000 1.246 155 L HN 0.614 nan 8.230 nan 0.000 0.463 156 L N 6.531 127.771 121.223 0.028 0.000 2.350 156 L HA 0.715 5.055 4.340 0.000 0.000 0.275 156 L C -0.157 176.713 176.870 -0.000 0.000 1.099 156 L CA 0.121 54.974 54.840 0.022 0.000 0.808 156 L CB 1.581 43.621 42.059 -0.031 0.000 1.149 156 L HN 0.617 nan 8.230 nan 0.000 0.442 157 V N 1.497 121.426 119.914 0.026 0.000 3.159 157 V HA 0.977 5.097 4.120 0.000 0.000 0.308 157 V C -0.564 175.554 176.094 0.040 0.000 1.190 157 V CA 0.159 62.471 62.300 0.020 0.000 1.037 157 V CB 1.760 33.603 31.823 0.033 0.000 1.060 157 V HN 1.117 nan 8.190 nan 0.000 0.437 158 T N 0.970 115.538 114.554 0.024 0.000 3.081 158 T HA 0.178 4.528 4.350 0.000 0.000 0.369 158 T C 0.542 175.229 174.700 -0.022 0.000 1.688 158 T CA 0.285 62.404 62.100 0.032 0.000 0.971 158 T CB -0.902 68.004 68.868 0.065 0.000 1.899 158 T HN 2.377 nan 8.240 nan 0.000 0.509 159 G N 2.287 111.082 108.800 -0.007 0.000 2.990 159 G HA2 0.058 4.018 3.960 0.000 0.000 0.206 159 G HA3 0.058 4.018 3.960 0.000 0.000 0.206 159 G C 0.545 175.401 174.900 -0.073 0.000 1.169 159 G CA 0.255 45.336 45.100 -0.031 0.000 0.819 159 G HN 0.863 nan 8.290 nan 0.000 0.517 160 N N 0.798 119.425 118.700 -0.122 0.000 2.410 160 N HA 0.038 4.778 4.740 0.000 0.000 0.281 160 N C 1.208 176.590 175.510 -0.213 0.000 1.241 160 N CA -0.184 52.742 53.050 -0.206 0.000 0.998 160 N CB 0.270 38.522 38.487 -0.392 0.000 1.376 160 N HN 0.386 nan 8.380 nan 0.000 0.490 161 E N 2.068 122.177 120.200 -0.151 0.000 2.097 161 E HA -0.240 4.110 4.350 0.000 0.000 0.196 161 E C 1.490 177.988 176.600 -0.170 0.000 1.000 161 E CA 1.124 57.444 56.400 -0.134 0.000 0.804 161 E CB 0.070 29.712 29.700 -0.096 0.000 0.740 161 E HN 0.568 nan 8.360 nan 0.000 0.454 162 L N 0.442 121.549 121.223 -0.193 0.000 1.971 162 L HA -0.231 4.109 4.340 0.000 0.000 0.215 162 L C 2.441 179.130 176.870 -0.302 0.000 1.072 162 L CA 1.415 56.123 54.840 -0.220 0.000 0.758 162 L CB -1.092 40.829 42.059 -0.231 0.000 0.889 162 L HN 0.024 nan 8.230 nan 0.000 0.433 163 V N -1.068 118.576 119.914 -0.450 0.000 2.295 163 V HA -0.307 3.813 4.120 0.000 0.000 0.246 163 V C 2.722 178.574 176.094 -0.404 0.000 1.049 163 V CA 1.467 63.421 62.300 -0.577 0.000 1.024 163 V CB -0.481 30.845 31.823 -0.828 0.000 0.648 163 V HN 0.355 nan 8.190 nan 0.000 0.447 164 R N 0.567 120.890 120.500 -0.296 0.000 2.249 164 R HA -0.241 4.099 4.340 0.000 0.000 0.229 164 R C 2.385 178.570 176.300 -0.190 0.000 1.104 164 R CA 2.320 58.291 56.100 -0.215 0.000 0.876 164 R CB -0.883 29.325 30.300 -0.153 0.000 0.871 164 R HN 0.451 nan 8.270 nan 0.000 0.426 165 R N -0.576 119.835 120.500 -0.148 0.000 2.133 165 R HA -0.177 4.163 4.340 0.000 0.000 0.247 165 R C 2.192 178.438 176.300 -0.090 0.000 1.151 165 R CA 1.504 57.541 56.100 -0.104 0.000 0.971 165 R CB -0.582 29.669 30.300 -0.082 0.000 0.866 165 R HN 0.387 nan 8.270 nan 0.000 0.447 166 A N 1.102 123.845 122.820 -0.129 0.000 1.940 166 A HA -0.116 4.204 4.320 0.000 0.000 0.219 166 A C 2.261 179.835 177.584 -0.017 0.000 1.176 166 A CA 1.792 53.806 52.037 -0.039 0.000 0.631 166 A CB -0.419 18.495 19.000 -0.143 0.000 0.814 166 A HN 0.431 nan 8.150 nan 0.000 0.446 167 A N -1.132 121.522 122.820 -0.276 0.000 1.878 167 A HA 0.299 4.619 4.320 0.000 0.000 0.215 167 A C 1.550 179.060 177.584 -0.123 0.000 1.310 167 A CA 1.257 53.136 52.037 -0.263 0.000 0.612 167 A CB -0.694 18.090 19.000 -0.360 0.000 0.989 167 A HN 0.549 nan 8.150 nan 0.000 0.472 168 R N -0.656 119.765 120.500 -0.132 0.000 3.188 168 R HA -0.341 3.999 4.340 0.000 0.000 0.678 168 R C 1.413 177.658 176.300 -0.093 0.000 0.241 168 R CA 2.091 58.133 56.100 -0.097 0.000 2.074 168 R CB -1.444 28.809 30.300 -0.079 0.000 0.714 168 R HN 0.750 nan 8.270 nan 0.000 0.670 169 N N -0.589 118.068 118.700 -0.072 0.000 1.285 169 N HA -0.287 4.453 4.740 0.000 0.000 0.117 169 N C -0.219 175.228 175.510 -0.104 0.000 0.384 169 N CA 1.642 54.651 53.050 -0.068 0.000 0.817 169 N CB -0.357 38.099 38.487 -0.052 0.000 0.792 169 N HN 0.323 nan 8.380 nan 0.000 1.363 170 L N 1.633 122.773 121.223 -0.139 0.000 4.586 170 L HA -0.207 4.133 4.340 0.000 0.000 0.568 170 L C -1.350 175.363 176.870 -0.262 0.000 0.973 170 L CA 0.338 55.022 54.840 -0.260 0.000 0.485 170 L CB -0.821 40.962 42.059 -0.461 0.000 0.520 170 L HN 0.298 nan 8.230 nan 0.000 1.132 171 P HA -0.242 nan 4.420 nan 0.000 0.205 171 P C 1.288 178.594 177.300 0.011 0.000 1.046 171 P CA 2.132 65.231 63.100 -0.001 0.000 0.968 171 P CB -0.347 31.442 31.700 0.148 0.000 0.753 172 W N -1.122 120.199 121.300 0.035 0.000 2.831 172 W HA 0.052 4.712 4.660 0.000 0.000 0.260 172 W C -0.787 175.763 176.519 0.052 0.000 1.261 172 W CA 0.130 57.497 57.345 0.037 0.000 1.291 172 W CB -1.861 27.623 29.460 0.039 0.000 1.137 172 W HN -0.231 nan 8.180 nan 0.000 0.661 173 V N 2.347 122.172 119.914 -0.149 0.000 2.347 173 V HA 0.159 4.279 4.120 0.000 0.000 0.280 173 V C 0.103 176.157 176.094 -0.067 0.000 1.021 173 V CA -0.645 61.566 62.300 -0.148 0.000 0.847 173 V CB 1.617 33.276 31.823 -0.272 0.000 0.990 173 V HN -0.160 nan 8.190 nan 0.000 0.444 174 V N 4.182 124.080 119.914 -0.026 0.000 2.204 174 V HA 0.188 4.308 4.120 0.000 0.000 0.264 174 V C 0.709 176.781 176.094 -0.037 0.000 1.106 174 V CA -0.259 62.026 62.300 -0.025 0.000 0.947 174 V CB 0.965 32.782 31.823 -0.009 0.000 1.164 174 V HN 0.913 nan 8.190 nan 0.000 0.461 175 T N 4.414 118.930 114.554 -0.063 0.000 2.834 175 T HA 0.521 4.871 4.350 0.000 0.000 0.298 175 T C -0.432 174.234 174.700 -0.058 0.000 0.966 175 T CA 0.454 62.505 62.100 -0.080 0.000 1.141 175 T CB 0.138 68.937 68.868 -0.115 0.000 0.905 175 T HN 0.275 nan 8.240 nan 0.000 0.535 176 L N 3.524 124.717 121.223 -0.050 0.000 2.223 176 L HA 0.937 5.277 4.340 0.000 0.000 0.243 176 L C -0.104 176.745 176.870 -0.035 0.000 1.105 176 L CA -0.820 54.000 54.840 -0.033 0.000 0.943 176 L CB 1.273 43.325 42.059 -0.013 0.000 1.542 176 L HN 0.782 nan 8.230 nan 0.000 0.437 177 A N -0.426 122.383 122.820 -0.018 0.000 2.435 177 A HA 0.810 5.130 4.320 0.000 0.000 0.296 177 A C -2.291 175.301 177.584 0.013 0.000 1.147 177 A CA -1.120 50.909 52.037 -0.012 0.000 0.775 177 A CB 0.915 19.905 19.000 -0.017 0.000 1.340 177 A HN 0.527 nan 8.150 nan 0.000 0.427 178 P HA -0.155 nan 4.420 nan 0.000 0.213 178 P C 0.279 177.609 177.300 0.050 0.000 1.170 178 P CA 1.367 64.498 63.100 0.052 0.000 0.893 178 P CB -0.070 31.667 31.700 0.062 0.000 0.784 179 E N 0.300 120.521 120.200 0.034 0.000 2.413 179 E HA 0.242 4.592 4.350 0.000 0.000 0.204 179 E C 0.785 177.400 176.600 0.025 0.000 1.275 179 E CA 0.458 56.874 56.400 0.028 0.000 1.090 179 E CB -1.307 28.402 29.700 0.016 0.000 1.145 179 E HN 0.350 nan 8.360 nan 0.000 0.472 180 G N 0.955 109.775 108.800 0.033 0.000 4.220 180 G HA2 0.218 4.178 3.960 0.000 0.000 0.256 180 G HA3 0.218 4.178 3.960 0.000 0.000 0.256 180 G C -1.199 173.724 174.900 0.038 0.000 1.520 180 G CA -0.752 44.364 45.100 0.027 0.000 0.608 180 G HN 0.136 nan 8.290 nan 0.000 0.415 181 L N 2.230 123.490 121.223 0.062 0.000 2.283 181 L HA 0.557 4.897 4.340 0.000 0.000 0.287 181 L C -0.187 176.726 176.870 0.073 0.000 1.073 181 L CA -1.154 53.728 54.840 0.069 0.000 0.822 181 L CB 0.159 42.285 42.059 0.112 0.000 1.186 181 L HN 0.460 nan 8.230 nan 0.000 0.436 182 N N 2.761 121.498 118.700 0.062 0.000 2.424 182 N HA 0.293 5.033 4.740 0.000 0.000 0.271 182 N C 0.846 176.413 175.510 0.096 0.000 0.985 182 N CA -0.500 52.598 53.050 0.080 0.000 0.921 182 N CB 1.597 40.134 38.487 0.084 0.000 1.149 182 N HN 0.348 nan 8.380 nan 0.000 0.492 183 V N -0.182 119.799 119.914 0.113 0.000 2.828 183 V HA -0.241 3.879 4.120 0.000 0.000 0.260 183 V C 1.589 177.765 176.094 0.137 0.000 1.101 183 V CA 1.133 63.502 62.300 0.115 0.000 1.123 183 V CB -1.519 30.381 31.823 0.128 0.000 0.704 183 V HN 0.742 nan 8.190 nan 0.000 0.493 184 Y N 2.413 122.715 120.300 0.004 0.000 2.114 184 Y HA -0.055 4.495 4.550 0.000 0.000 0.284 184 Y C 2.295 178.199 175.900 0.007 0.000 1.119 184 Y CA 1.988 60.084 58.100 -0.006 0.000 1.108 184 Y CB -0.599 37.837 38.460 -0.039 0.000 0.995 184 Y HN 0.281 nan 8.280 nan 0.000 0.491 185 D N 0.317 120.637 120.400 -0.134 0.000 2.310 185 D HA -0.124 4.516 4.640 0.000 0.000 0.212 185 D C 2.321 178.549 176.300 -0.120 0.000 0.965 185 D CA 1.099 54.959 54.000 -0.233 0.000 0.879 185 D CB 0.037 40.779 40.800 -0.095 0.000 0.921 185 D HN 0.458 nan 8.370 nan 0.000 0.510 186 I N 0.526 121.067 120.570 -0.048 0.000 2.133 186 I HA -0.225 3.945 4.170 0.000 0.000 0.238 186 I C 2.459 178.562 176.117 -0.023 0.000 1.074 186 I CA 0.707 61.996 61.300 -0.019 0.000 1.342 186 I CB -0.316 37.690 38.000 0.011 0.000 1.053 186 I HN -0.115 nan 8.210 nan 0.000 0.404 187 V N 2.093 121.996 119.914 -0.018 0.000 2.220 187 V HA -0.311 3.809 4.120 0.000 0.000 0.246 187 V C 2.625 178.695 176.094 -0.039 0.000 1.049 187 V CA 2.497 64.794 62.300 -0.005 0.000 1.003 187 V CB -1.083 30.759 31.823 0.030 0.000 0.634 187 V HN 0.530 nan 8.190 nan 0.000 0.444 188 R N 1.846 122.279 120.500 -0.112 0.000 2.185 188 R HA -0.160 4.181 4.340 0.000 0.000 0.247 188 R C 0.968 177.225 176.300 -0.072 0.000 1.159 188 R CA 1.590 57.614 56.100 -0.127 0.000 0.988 188 R CB -1.443 28.686 30.300 -0.285 0.000 0.871 188 R HN 0.627 nan 8.270 nan 0.000 0.458 189 T N -1.213 113.306 114.554 -0.058 0.000 2.728 189 T HA 0.225 4.575 4.350 0.000 0.000 0.296 189 T C 0.490 175.196 174.700 0.011 0.000 0.940 189 T CA -0.858 61.237 62.100 -0.009 0.000 1.013 189 T CB 2.074 70.942 68.868 0.001 0.000 0.912 189 T HN 0.232 nan 8.240 nan 0.000 0.484 190 E N 2.500 122.713 120.200 0.023 0.000 2.007 190 E HA -0.159 4.191 4.350 0.000 0.000 0.203 190 E C 1.038 177.653 176.600 0.025 0.000 1.020 190 E CA 1.021 57.432 56.400 0.020 0.000 0.845 190 E CB 0.085 29.793 29.700 0.013 0.000 0.779 190 E HN 0.584 nan 8.360 nan 0.000 0.466 191 R N 0.917 121.439 120.500 0.037 0.000 2.368 191 R HA 0.380 4.720 4.340 0.000 0.000 0.302 191 R C -1.036 175.300 176.300 0.060 0.000 1.002 191 R CA -0.298 55.828 56.100 0.042 0.000 0.929 191 R CB 0.764 31.087 30.300 0.040 0.000 1.073 191 R HN 0.119 nan 8.270 nan 0.000 0.464 192 L N 5.262 126.515 121.223 0.050 0.000 2.305 192 L HA 0.484 4.824 4.340 0.000 0.000 0.284 192 L C -1.347 175.562 176.870 0.065 0.000 1.013 192 L CA -0.751 54.119 54.840 0.050 0.000 0.819 192 L CB 1.590 43.664 42.059 0.025 0.000 1.227 192 L HN 0.392 nan 8.230 nan 0.000 0.417 193 V N 6.148 126.113 119.914 0.086 0.000 2.667 193 V HA 0.583 4.703 4.120 0.000 0.000 0.308 193 V C 0.198 176.356 176.094 0.107 0.000 1.048 193 V CA -0.406 61.958 62.300 0.107 0.000 0.928 193 V CB 1.906 33.820 31.823 0.152 0.000 1.004 193 V HN 0.935 nan 8.190 nan 0.000 0.444 194 M N 1.693 121.370 119.600 0.128 0.000 3.328 194 M HA 0.559 5.039 4.480 0.000 0.000 0.423 194 M C -1.753 174.661 176.300 0.191 0.000 1.828 194 M CA -0.568 54.820 55.300 0.146 0.000 0.781 194 M CB 2.025 34.716 32.600 0.152 0.000 2.952 194 M HN 0.726 nan 8.290 nan 0.000 0.476 195 D N -0.634 119.891 120.400 0.208 0.000 2.753 195 D HA 0.398 5.038 4.640 0.000 0.000 0.224 195 D C -0.363 176.082 176.300 0.241 0.000 1.213 195 D CA -0.520 53.613 54.000 0.223 0.000 0.833 195 D CB 1.507 42.456 40.800 0.248 0.000 1.607 195 D HN 0.493 nan 8.370 nan 0.000 0.463 196 L N 1.140 122.483 121.223 0.199 0.000 2.275 196 L HA 0.027 4.367 4.340 0.000 0.000 0.215 196 L C 1.064 178.091 176.870 0.262 0.000 1.119 196 L CA 0.982 55.945 54.840 0.206 0.000 0.790 196 L CB -0.098 42.050 42.059 0.148 0.000 0.919 196 L HN 0.502 nan 8.230 nan 0.000 0.443 197 D N -0.262 120.269 120.400 0.219 0.000 2.350 197 D HA 0.097 4.737 4.640 0.000 0.000 0.213 197 D C 1.174 177.589 176.300 0.193 0.000 1.031 197 D CA 0.657 54.770 54.000 0.187 0.000 0.861 197 D CB 0.598 41.483 40.800 0.141 0.000 0.926 197 D HN 0.269 nan 8.370 nan 0.000 0.520 198 A N -0.514 122.445 122.820 0.231 0.000 2.749 198 A HA 0.323 4.643 4.320 0.000 0.000 0.299 198 A C 0.448 178.206 177.584 0.289 0.000 1.105 198 A CA -0.595 51.566 52.037 0.206 0.000 0.987 198 A CB -0.359 18.733 19.000 0.153 0.000 1.180 198 A HN 0.286 nan 8.150 nan 0.000 0.528 199 W N -1.038 120.357 121.300 0.159 0.000 3.826 199 W HA 0.151 4.811 4.660 0.000 0.000 0.176 199 W C 1.360 178.072 176.519 0.322 0.000 1.041 199 W CA 0.765 58.243 57.345 0.221 0.000 1.499 199 W CB 0.311 29.856 29.460 0.141 0.000 0.617 199 W HN 0.304 nan 8.180 nan 0.000 0.918 200 E N 0.512 121.040 120.200 0.545 0.000 2.072 200 E HA -0.195 4.155 4.350 0.000 0.000 0.190 200 E C 1.903 178.589 176.600 0.144 0.000 0.982 200 E CA 1.550 58.169 56.400 0.366 0.000 0.803 200 E CB -0.202 29.686 29.700 0.313 0.000 0.755 200 E HN 0.085 nan 8.360 nan 0.000 0.453 201 V N 0.879 120.885 119.914 0.154 0.000 2.720 201 V HA -0.171 3.949 4.120 0.000 0.000 0.256 201 V C 1.805 177.932 176.094 0.055 0.000 1.082 201 V CA 1.737 64.088 62.300 0.085 0.000 1.101 201 V CB -0.666 31.215 31.823 0.096 0.000 0.693 201 V HN 0.478 nan 8.190 nan 0.000 0.479 202 F N 0.405 120.292 119.950 -0.105 0.000 2.293 202 F HA 0.003 4.530 4.527 0.000 0.000 0.297 202 F C 2.187 177.825 175.800 -0.270 0.000 1.089 202 F CA 1.666 59.548 58.000 -0.198 0.000 1.377 202 F CB -0.192 38.629 39.000 -0.299 0.000 1.051 202 F HN 0.169 nan 8.300 nan 0.000 0.511 203 Q N 0.292 119.700 119.800 -0.654 0.000 2.163 203 Q HA -0.081 4.259 4.340 0.000 0.000 0.198 203 Q C 1.412 177.179 176.000 -0.388 0.000 0.954 203 Q CA 0.784 56.153 55.803 -0.724 0.000 0.851 203 Q CB -0.309 28.125 28.738 -0.506 0.000 0.928 203 Q HN 0.458 nan 8.270 nan 0.000 0.459 204 N N 1.086 119.658 118.700 -0.215 0.000 2.651 204 N HA -0.162 4.578 4.740 0.000 0.000 0.193 204 N C 1.394 176.819 175.510 -0.142 0.000 1.149 204 N CA 0.838 53.812 53.050 -0.126 0.000 0.933 204 N CB -0.031 38.422 38.487 -0.058 0.000 0.974 204 N HN 0.281 nan 8.380 nan 0.000 0.448 205 R N -0.146 120.220 120.500 -0.222 0.000 2.316 205 R HA 0.133 4.473 4.340 0.000 0.000 0.201 205 R C 0.361 176.520 176.300 -0.236 0.000 0.888 205 R CA 0.084 56.070 56.100 -0.191 0.000 1.041 205 R CB 0.491 30.693 30.300 -0.163 0.000 1.115 205 R HN -0.109 nan 8.270 nan 0.000 0.559 206 I N -0.063 120.285 120.570 -0.371 0.000 3.830 206 I HA 0.328 4.498 4.170 0.000 0.000 0.272 206 I C 0.955 176.933 176.117 -0.232 0.000 1.333 206 I CA -0.919 60.177 61.300 -0.340 0.000 1.006 206 I CB 0.380 38.045 38.000 -0.558 0.000 1.472 206 I HN 0.085 nan 8.210 nan 0.000 0.604 207 G N 0.102 108.795 108.800 -0.178 0.000 4.126 207 G HA2 0.574 4.534 3.960 0.000 0.000 0.282 207 G HA3 0.574 4.534 3.960 0.000 0.000 0.282 207 G C 0.053 174.897 174.900 -0.093 0.000 1.221 207 G CA -0.008 45.025 45.100 -0.111 0.000 1.527 207 G HN 1.007 nan 8.290 nan 0.000 0.612 208 G N 0.000 108.734 108.800 -0.111 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