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 1z2x_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLVLVLGDLH IPHRCNSLPA KFKKLLVPGK IQHILCTGNL CTKESYDYLK DATA SEQUENCE TLAGDVHIVR GDFDENLNYP EQKVVTVGQF KIGLIHGHQV IPWGDMASLA DATA SEQUENCE LLQRQFDVDI LISGHTHKFE AFEHENKFYI NPGSATGAYN ALETNIIPSF DATA SEQUENCE VLMDIQASTV VTYVYQLIGD DVKVERIEYK KS 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 0.000 176.317 176.300 0.029 0.000 1.140 1 M CA 0.000 55.316 55.300 0.027 0.000 0.988 1 M CB 0.000 32.653 32.600 0.089 0.000 1.302 2 L N 2.876 124.094 121.223 -0.008 0.000 2.305 2 L HA 0.907 5.247 4.340 0.000 0.000 0.284 2 L C -1.537 175.339 176.870 0.011 0.000 1.013 2 L CA -0.564 54.281 54.840 0.008 0.000 0.819 2 L CB 1.690 43.739 42.059 -0.016 0.000 1.227 2 L HN 0.563 nan 8.230 nan 0.000 0.417 3 V N 6.039 125.988 119.914 0.058 0.000 2.407 3 V HA 0.404 4.525 4.120 0.000 0.000 0.291 3 V C -0.306 175.838 176.094 0.083 0.000 1.018 3 V CA -0.743 61.607 62.300 0.083 0.000 0.842 3 V CB 1.536 33.425 31.823 0.111 0.000 0.996 3 V HN 0.671 nan 8.190 nan 0.000 0.426 4 L N 6.889 128.150 121.223 0.064 0.000 2.326 4 L HA 0.694 5.034 4.340 0.000 0.000 0.278 4 L C -0.434 176.487 176.870 0.085 0.000 1.092 4 L CA 0.414 55.298 54.840 0.074 0.000 0.810 4 L CB 1.460 43.514 42.059 -0.010 0.000 1.153 4 L HN 0.452 nan 8.230 nan 0.000 0.439 5 V N 6.940 126.931 119.914 0.128 0.000 2.525 5 V HA 0.603 4.724 4.120 0.000 0.000 0.299 5 V C -0.265 175.912 176.094 0.138 0.000 1.034 5 V CA -0.478 61.888 62.300 0.111 0.000 0.863 5 V CB 1.325 33.210 31.823 0.103 0.000 0.999 5 V HN 0.895 nan 8.190 nan 0.000 0.423 6 L N 3.120 124.400 121.223 0.096 0.000 2.765 6 L HA 1.146 5.486 4.340 0.000 0.000 0.263 6 L C -0.353 176.562 176.870 0.074 0.000 1.068 6 L CA -0.365 54.535 54.840 0.100 0.000 0.903 6 L CB 2.188 44.285 42.059 0.063 0.000 1.512 6 L HN 0.835 nan 8.230 nan 0.000 0.404 7 G N -1.000 107.843 108.800 0.072 0.000 2.320 7 G HA2 0.363 4.323 3.960 0.000 0.000 0.296 7 G HA3 0.363 4.323 3.960 0.000 0.000 0.296 7 G C -1.518 173.397 174.900 0.025 0.000 1.306 7 G CA 0.023 45.160 45.100 0.062 0.000 0.836 7 G HN 0.910 nan 8.290 nan 0.000 0.517 8 D N -0.371 120.039 120.400 0.017 0.000 2.699 8 D HA -0.141 4.499 4.640 0.000 0.000 0.239 8 D C 1.797 178.053 176.300 -0.072 0.000 1.136 8 D CA 1.065 55.012 54.000 -0.088 0.000 0.668 8 D CB -0.808 39.852 40.800 -0.235 0.000 1.060 8 D HN 0.414 nan 8.370 nan 0.000 0.429 9 L N -0.551 120.643 121.223 -0.049 0.000 2.131 9 L HA -0.058 4.282 4.340 0.000 0.000 0.206 9 L C 1.068 178.007 176.870 0.115 0.000 1.087 9 L CA 0.584 55.446 54.840 0.037 0.000 0.767 9 L CB -0.329 41.748 42.059 0.031 0.000 0.917 9 L HN 0.342 nan 8.230 nan 0.000 0.441 10 H N 0.406 119.515 119.070 0.065 0.000 2.692 10 H HA -0.105 4.451 4.556 0.000 0.000 0.316 10 H C -0.014 175.329 175.328 0.025 0.000 1.176 10 H CA 0.501 56.580 56.048 0.051 0.000 1.142 10 H CB -1.765 28.039 29.762 0.070 0.000 1.475 10 H HN 0.313 nan 8.280 nan 0.000 0.423 11 I N 2.363 122.974 120.570 0.068 0.000 2.331 11 I HA 0.116 4.286 4.170 0.000 0.000 0.292 11 I C -1.311 174.785 176.117 -0.036 0.000 0.998 11 I CA -1.566 59.752 61.300 0.030 0.000 1.267 11 I CB 1.667 39.675 38.000 0.013 0.000 1.386 11 I HN -0.046 nan 8.210 nan 0.000 0.476 12 P HA 0.171 nan 4.420 nan 0.000 0.280 12 P C 0.709 178.106 177.300 0.162 0.000 1.431 12 P CA 0.409 63.542 63.100 0.055 0.000 1.058 12 P CB 0.081 31.822 31.700 0.069 0.000 1.521 13 H N -0.062 119.048 119.070 0.066 0.000 2.462 13 H HA 0.169 4.725 4.556 0.000 0.000 0.292 13 H C 1.890 177.228 175.328 0.016 0.000 1.049 13 H CA 0.656 56.729 56.048 0.041 0.000 1.334 13 H CB 0.494 30.286 29.762 0.050 0.000 1.404 13 H HN 0.055 nan 8.280 nan 0.000 0.544 14 R N -0.711 119.886 120.500 0.161 0.000 2.194 14 R HA 0.195 4.535 4.340 0.000 0.000 0.194 14 R C 0.071 176.420 176.300 0.082 0.000 0.985 14 R CA 0.345 56.493 56.100 0.081 0.000 1.104 14 R CB 0.903 31.226 30.300 0.038 0.000 1.092 14 R HN 0.074 nan 8.270 nan 0.000 0.555 15 C N 1.486 120.847 119.300 0.102 0.000 2.707 15 C HA 0.247 4.707 4.460 0.000 0.000 0.313 15 C C 0.850 175.873 174.990 0.055 0.000 1.209 15 C CA -1.069 57.991 59.018 0.070 0.000 1.635 15 C CB 1.751 29.536 27.740 0.074 0.000 2.206 15 C HN 0.530 nan 8.230 nan 0.000 0.485 16 N N 0.393 119.111 118.700 0.029 0.000 2.373 16 N HA 0.079 4.819 4.740 0.000 0.000 0.181 16 N C 0.056 175.562 175.510 -0.006 0.000 1.082 16 N CA 0.438 53.498 53.050 0.017 0.000 0.885 16 N CB 0.323 38.816 38.487 0.011 0.000 0.977 16 N HN 0.657 nan 8.380 nan 0.000 0.462 17 S N -1.001 114.691 115.700 -0.015 0.000 2.595 17 S HA 0.402 4.872 4.470 0.000 0.000 0.270 17 S C -1.741 172.832 174.600 -0.045 0.000 1.145 17 S CA -0.869 57.301 58.200 -0.050 0.000 0.825 17 S CB 0.140 63.304 63.200 -0.060 0.000 1.107 17 S HN -0.009 nan 8.310 nan 0.000 0.461 18 L N 3.237 124.412 121.223 -0.081 0.000 2.485 18 L HA 0.408 4.748 4.340 0.000 0.000 0.275 18 L C -1.951 174.890 176.870 -0.048 0.000 1.207 18 L CA -0.973 53.842 54.840 -0.040 0.000 0.855 18 L CB -0.366 41.650 42.059 -0.072 0.000 1.114 18 L HN 0.525 nan 8.230 nan 0.000 0.485 19 P HA 0.000 nan 4.420 nan 0.000 0.262 19 P C 0.145 177.401 177.300 -0.074 0.000 1.182 19 P CA 0.137 63.154 63.100 -0.137 0.000 0.761 19 P CB 0.418 31.891 31.700 -0.379 0.000 0.795 20 A N 4.700 127.482 122.820 -0.062 0.000 1.927 20 A HA -0.272 4.049 4.320 0.000 0.000 0.220 20 A C 1.918 179.511 177.584 0.015 0.000 1.185 20 A CA 1.866 53.888 52.037 -0.025 0.000 0.639 20 A CB -0.978 18.007 19.000 -0.026 0.000 0.820 20 A HN 0.519 nan 8.150 nan 0.000 0.451 21 K N -1.291 119.106 120.400 -0.004 0.000 2.283 21 K HA 0.044 4.364 4.320 0.000 0.000 0.202 21 K C 1.494 178.262 176.600 0.280 0.000 1.048 21 K CA 1.027 57.361 56.287 0.078 0.000 0.948 21 K CB -0.257 32.264 32.500 0.036 0.000 0.742 21 K HN 0.684 nan 8.250 nan 0.000 0.458 22 F N 0.787 120.772 119.950 0.059 0.000 2.270 22 F HA -0.073 4.454 4.527 0.000 0.000 0.295 22 F C 2.057 177.820 175.800 -0.062 0.000 1.087 22 F CA 0.350 58.382 58.000 0.053 0.000 1.365 22 F CB 0.123 39.157 39.000 0.057 0.000 1.056 22 F HN -0.065 nan 8.300 nan 0.000 0.506 23 K N 0.879 121.358 120.400 0.131 0.000 2.147 23 K HA -0.164 4.156 4.320 0.000 0.000 0.205 23 K C 1.694 178.324 176.600 0.050 0.000 1.049 23 K CA 1.102 57.423 56.287 0.058 0.000 0.936 23 K CB -0.177 32.326 32.500 0.005 0.000 0.722 23 K HN 0.249 nan 8.250 nan 0.000 0.446 24 K N 0.633 121.068 120.400 0.058 0.000 2.283 24 K HA -0.062 4.258 4.320 0.000 0.000 0.202 24 K C 1.709 178.326 176.600 0.029 0.000 1.048 24 K CA 0.786 57.099 56.287 0.044 0.000 0.948 24 K CB 0.039 32.571 32.500 0.054 0.000 0.742 24 K HN 0.102 nan 8.250 nan 0.000 0.458 25 L N 0.651 121.891 121.223 0.028 0.000 2.567 25 L HA 0.115 4.455 4.340 0.000 0.000 0.225 25 L C 0.209 177.024 176.870 -0.093 0.000 1.119 25 L CA 0.047 54.872 54.840 -0.024 0.000 0.871 25 L CB 0.189 42.233 42.059 -0.024 0.000 1.036 25 L HN 0.032 nan 8.230 nan 0.000 0.459 26 L N 1.463 122.630 121.223 -0.093 0.000 2.316 26 L HA 0.484 4.825 4.340 0.000 0.000 0.280 26 L C -0.623 176.198 176.870 -0.083 0.000 1.006 26 L CA -0.688 54.074 54.840 -0.129 0.000 0.836 26 L CB 1.633 43.591 42.059 -0.168 0.000 1.221 26 L HN -0.197 nan 8.230 nan 0.000 0.418 27 V N 1.368 121.224 119.914 -0.097 0.000 2.823 27 V HA 0.705 4.825 4.120 0.000 0.000 0.312 27 V C -2.604 173.422 176.094 -0.113 0.000 1.072 27 V CA -2.555 59.695 62.300 -0.083 0.000 0.937 27 V CB 1.653 33.443 31.823 -0.056 0.000 1.013 27 V HN 0.430 nan 8.190 nan 0.000 0.430 28 P HA 0.432 nan 4.420 nan 0.000 0.269 28 P C 0.930 178.175 177.300 -0.093 0.000 1.209 28 P CA 1.596 64.625 63.100 -0.119 0.000 0.776 28 P CB 0.870 32.508 31.700 -0.103 0.000 0.876 29 G N 1.236 109.979 108.800 -0.095 0.000 2.176 29 G HA2 -0.209 3.751 3.960 0.000 0.000 0.232 29 G HA3 -0.209 3.751 3.960 0.000 0.000 0.232 29 G C 0.955 175.810 174.900 -0.074 0.000 0.986 29 G CA -0.014 45.040 45.100 -0.077 0.000 0.643 29 G HN 0.518 nan 8.290 nan 0.000 0.522 30 K N -0.666 119.685 120.400 -0.083 0.000 2.403 30 K HA 0.367 4.687 4.320 0.000 0.000 0.199 30 K C 1.030 177.579 176.600 -0.086 0.000 1.199 30 K CA 0.061 56.303 56.287 -0.075 0.000 0.924 30 K CB 0.814 33.273 32.500 -0.068 0.000 1.137 30 K HN 0.433 nan 8.250 nan 0.000 0.510 31 I N 2.238 122.746 120.570 -0.103 0.000 2.395 31 I HA 0.018 4.188 4.170 0.000 0.000 0.289 31 I C 1.107 177.134 176.117 -0.150 0.000 1.023 31 I CA -0.064 61.170 61.300 -0.110 0.000 1.350 31 I CB 1.507 39.441 38.000 -0.111 0.000 1.409 31 I HN -0.032 nan 8.210 nan 0.000 0.507 32 Q N 3.612 123.287 119.800 -0.208 0.000 2.165 32 Q HA 0.141 4.481 4.340 0.000 0.000 0.197 32 Q C -0.332 175.336 176.000 -0.552 0.000 0.952 32 Q CA 1.298 56.855 55.803 -0.410 0.000 0.848 32 Q CB 0.310 28.722 28.738 -0.543 0.000 0.931 32 Q HN 0.493 nan 8.270 nan 0.000 0.470 33 H N -1.180 117.897 119.070 0.011 0.000 2.717 33 H HA 0.475 5.031 4.556 0.000 0.000 0.366 33 H C -0.791 174.552 175.328 0.025 0.000 1.132 33 H CA -0.738 55.336 56.048 0.044 0.000 1.180 33 H CB 1.346 31.164 29.762 0.093 0.000 1.678 33 H HN 0.011 nan 8.280 nan 0.000 0.537 34 I N 3.355 124.014 120.570 0.147 0.000 2.433 34 I HA 0.255 4.425 4.170 0.000 0.000 0.292 34 I C -0.448 175.748 176.117 0.132 0.000 1.001 34 I CA -0.571 60.773 61.300 0.075 0.000 1.119 34 I CB 1.808 39.793 38.000 -0.024 0.000 1.289 34 I HN 0.187 nan 8.210 nan 0.000 0.438 35 L N 6.437 127.720 121.223 0.100 0.000 2.345 35 L HA 0.450 4.790 4.340 0.000 0.000 0.274 35 L C -0.838 176.068 176.870 0.059 0.000 0.999 35 L CA -0.427 54.466 54.840 0.089 0.000 0.849 35 L CB 1.712 43.803 42.059 0.053 0.000 1.220 35 L HN 0.598 nan 8.230 nan 0.000 0.422 36 C N 2.264 121.594 119.300 0.049 0.000 2.298 36 C HA 0.372 4.833 4.460 0.000 0.000 0.323 36 C C 1.793 176.810 174.990 0.045 0.000 1.284 36 C CA -0.070 58.970 59.018 0.035 0.000 1.577 36 C CB 0.906 28.649 27.740 0.006 0.000 2.249 36 C HN 0.984 nan 8.230 nan 0.000 0.497 37 T N 2.429 117.030 114.554 0.078 0.000 3.007 37 T HA 0.392 4.742 4.350 0.000 0.000 0.270 37 T C 1.045 175.907 174.700 0.271 0.000 1.107 37 T CA 1.107 63.289 62.100 0.137 0.000 1.118 37 T CB -0.361 68.572 68.868 0.109 0.000 0.889 37 T HN 2.143 nan 8.240 nan 0.000 0.506 38 G N 1.282 110.184 108.800 0.170 0.000 2.466 38 G HA2 0.031 3.991 3.960 0.000 0.000 0.316 38 G HA3 0.031 3.991 3.960 0.000 0.000 0.316 38 G C -0.592 174.365 174.900 0.094 0.000 1.270 38 G CA -0.503 44.668 45.100 0.118 0.000 0.982 38 G HN 0.477 nan 8.290 nan 0.000 0.506 39 N N -0.709 117.982 118.700 -0.015 0.000 2.714 39 N HA -0.155 4.585 4.740 0.000 0.000 0.253 39 N C 1.540 176.974 175.510 -0.127 0.000 1.024 39 N CA 1.196 54.169 53.050 -0.128 0.000 0.726 39 N CB -1.142 37.177 38.487 -0.280 0.000 0.908 39 N HN 0.751 nan 8.380 nan 0.000 0.542 40 L N -1.460 119.763 121.223 -0.001 0.000 2.056 40 L HA -0.160 4.181 4.340 0.000 0.000 0.207 40 L C 1.776 178.647 176.870 0.002 0.000 1.078 40 L CA 1.348 56.206 54.840 0.030 0.000 0.749 40 L CB -0.214 41.913 42.059 0.113 0.000 0.901 40 L HN 0.550 nan 8.230 nan 0.000 0.433 41 C N -1.801 117.506 119.300 0.011 0.000 5.887 41 C HA -0.214 4.247 4.460 0.000 0.000 0.325 41 C C 1.172 176.163 174.990 0.001 0.000 2.405 41 C CA 0.847 59.865 59.018 0.000 0.000 2.168 41 C CB -2.244 25.477 27.740 -0.033 0.000 3.208 41 C HN 0.764 nan 8.230 nan 0.000 0.283 42 T N -2.474 112.095 114.554 0.026 0.000 2.841 42 T HA 0.527 4.877 4.350 0.000 0.000 0.296 42 T C 0.226 174.985 174.700 0.098 0.000 1.166 42 T CA 0.054 62.172 62.100 0.030 0.000 1.007 42 T CB 1.986 70.849 68.868 -0.008 0.000 1.253 42 T HN 0.373 nan 8.240 nan 0.000 0.511 43 K N 0.188 120.639 120.400 0.084 0.000 2.063 43 K HA -0.181 4.139 4.320 0.000 0.000 0.208 43 K C 1.997 178.702 176.600 0.175 0.000 1.048 43 K CA 1.774 58.147 56.287 0.142 0.000 0.928 43 K CB -0.245 32.306 32.500 0.084 0.000 0.713 43 K HN 0.756 nan 8.250 nan 0.000 0.442 44 E N 0.027 120.292 120.200 0.109 0.000 2.086 44 E HA -0.235 4.115 4.350 0.000 0.000 0.205 44 E C 1.851 178.525 176.600 0.123 0.000 1.027 44 E CA 1.966 58.421 56.400 0.092 0.000 0.830 44 E CB -0.041 29.688 29.700 0.048 0.000 0.751 44 E HN 0.261 nan 8.360 nan 0.000 0.456 45 S N -0.843 114.936 115.700 0.133 0.000 2.414 45 S HA -0.095 4.375 4.470 0.000 0.000 0.227 45 S C 1.491 176.215 174.600 0.207 0.000 1.022 45 S CA 0.526 58.814 58.200 0.147 0.000 0.958 45 S CB -0.268 62.993 63.200 0.101 0.000 0.797 45 S HN 0.381 nan 8.310 nan 0.000 0.493 46 Y N 2.969 123.325 120.300 0.094 0.000 2.145 46 Y HA -0.178 4.372 4.550 0.000 0.000 0.286 46 Y C 1.780 177.715 175.900 0.059 0.000 1.145 46 Y CA 1.651 59.797 58.100 0.077 0.000 1.148 46 Y CB -0.445 38.090 38.460 0.126 0.000 0.981 46 Y HN 0.152 nan 8.280 nan 0.000 0.507 47 D N -0.825 119.638 120.400 0.105 0.000 2.123 47 D HA -0.250 4.391 4.640 0.000 0.000 0.196 47 D C 1.958 178.237 176.300 -0.034 0.000 0.992 47 D CA 1.729 55.731 54.000 0.002 0.000 0.833 47 D CB -0.907 39.948 40.800 0.091 0.000 0.954 47 D HN 0.503 nan 8.370 nan 0.000 0.455 48 Y N 1.642 121.897 120.300 -0.075 0.000 2.128 48 Y HA -0.191 4.359 4.550 0.000 0.000 0.284 48 Y C 2.212 178.032 175.900 -0.132 0.000 1.154 48 Y CA 1.327 59.376 58.100 -0.084 0.000 1.149 48 Y CB -0.552 37.873 38.460 -0.058 0.000 0.976 48 Y HN -0.079 nan 8.280 nan 0.000 0.505 49 L N 0.170 121.253 121.223 -0.232 0.000 2.079 49 L HA -0.266 4.074 4.340 0.000 0.000 0.210 49 L C 2.446 179.079 176.870 -0.395 0.000 1.081 49 L CA 1.787 56.412 54.840 -0.359 0.000 0.752 49 L CB -0.564 41.351 42.059 -0.240 0.000 0.896 49 L HN 0.198 nan 8.230 nan 0.000 0.433 50 K N -0.472 119.685 120.400 -0.406 0.000 2.283 50 K HA -0.125 4.195 4.320 0.000 0.000 0.202 50 K C 2.093 178.543 176.600 -0.250 0.000 1.048 50 K CA 1.671 57.755 56.287 -0.339 0.000 0.948 50 K CB -0.167 32.118 32.500 -0.358 0.000 0.742 50 K HN 0.493 nan 8.250 nan 0.000 0.458 51 T N -0.572 113.826 114.554 -0.260 0.000 2.915 51 T HA -0.071 4.279 4.350 0.000 0.000 0.269 51 T C 1.858 176.402 174.700 -0.261 0.000 1.071 51 T CA 0.792 62.757 62.100 -0.225 0.000 1.132 51 T CB -0.158 68.595 68.868 -0.192 0.000 0.878 51 T HN 0.094 nan 8.240 nan 0.000 0.479 52 L N 0.431 121.442 121.223 -0.354 0.000 2.209 52 L HA 0.481 4.821 4.340 0.000 0.000 0.207 52 L C 1.313 178.052 176.870 -0.220 0.000 1.094 52 L CA 0.417 55.068 54.840 -0.314 0.000 0.790 52 L CB -0.261 41.555 42.059 -0.405 0.000 0.932 52 L HN 0.483 nan 8.230 nan 0.000 0.447 53 A N -1.533 121.163 122.820 -0.206 0.000 2.604 53 A HA 0.569 4.889 4.320 0.000 0.000 0.295 53 A C 0.399 177.894 177.584 -0.148 0.000 1.067 53 A CA 0.062 52.004 52.037 -0.159 0.000 0.683 53 A CB 0.842 19.759 19.000 -0.138 0.000 1.281 53 A HN 0.061 nan 8.150 nan 0.000 0.407 54 G N -0.502 108.231 108.800 -0.113 0.000 2.494 54 G HA2 0.200 4.160 3.960 0.000 0.000 0.216 54 G HA3 0.200 4.160 3.960 0.000 0.000 0.216 54 G C 0.074 174.925 174.900 -0.081 0.000 1.140 54 G CA 1.084 46.129 45.100 -0.092 0.000 0.801 54 G HN 0.692 nan 8.290 nan 0.000 0.536 55 D N 0.676 121.048 120.400 -0.047 0.000 2.485 55 D HA 0.410 5.050 4.640 0.000 0.000 0.229 55 D C -0.704 175.539 176.300 -0.094 0.000 1.101 55 D CA -0.306 53.679 54.000 -0.025 0.000 0.906 55 D CB 1.053 41.996 40.800 0.240 0.000 1.019 55 D HN -0.110 nan 8.370 nan 0.000 0.516 56 V N 5.127 124.899 119.914 -0.238 0.000 2.334 56 V HA 0.303 4.423 4.120 0.000 0.000 0.281 56 V C -0.217 175.714 176.094 -0.271 0.000 1.016 56 V CA -0.786 61.397 62.300 -0.194 0.000 0.832 56 V CB 1.278 32.973 31.823 -0.213 0.000 0.999 56 V HN 0.509 nan 8.190 nan 0.000 0.439 57 H N 5.711 124.786 119.070 0.007 0.000 2.481 57 H HA 0.594 5.150 4.556 0.000 0.000 0.333 57 H C -0.706 174.598 175.328 -0.040 0.000 1.066 57 H CA -0.410 55.636 56.048 -0.004 0.000 1.209 57 H CB 2.156 31.912 29.762 -0.011 0.000 1.445 57 H HN 0.433 nan 8.280 nan 0.000 0.488 58 I N 3.223 123.798 120.570 0.009 0.000 2.689 58 I HA 0.334 4.504 4.170 0.000 0.000 0.299 58 I C 0.538 176.596 176.117 -0.098 0.000 1.059 58 I CA -1.201 60.005 61.300 -0.157 0.000 1.055 58 I CB 2.077 39.716 38.000 -0.602 0.000 1.243 58 I HN 0.231 nan 8.210 nan 0.000 0.425 59 V N 1.939 121.825 119.914 -0.047 0.000 3.103 59 V HA 0.609 4.729 4.120 0.000 0.000 0.318 59 V C 0.037 176.192 176.094 0.102 0.000 1.114 59 V CA -1.196 61.132 62.300 0.047 0.000 1.020 59 V CB 1.994 33.857 31.823 0.067 0.000 1.085 59 V HN 0.856 nan 8.190 nan 0.000 0.446 60 R N 1.137 121.740 120.500 0.172 0.000 2.288 60 R HA 0.507 4.847 4.340 0.000 0.000 0.330 60 R C 0.434 176.806 176.300 0.120 0.000 1.069 60 R CA 0.395 56.614 56.100 0.198 0.000 0.941 60 R CB 0.277 30.668 30.300 0.151 0.000 0.998 60 R HN 1.190 nan 8.270 nan 0.000 0.452 61 G N 1.863 110.649 108.800 -0.023 0.000 2.562 61 G HA2 -0.030 3.930 3.960 0.000 0.000 0.275 61 G HA3 -0.030 3.930 3.960 0.000 0.000 0.275 61 G C 0.289 174.994 174.900 -0.325 0.000 1.196 61 G CA -0.540 44.308 45.100 -0.420 0.000 0.908 61 G HN 0.834 nan 8.290 nan 0.000 0.524 62 D N -1.023 119.038 120.400 -0.564 0.000 2.348 62 D HA -0.060 4.580 4.640 0.000 0.000 0.216 62 D C 0.925 176.841 176.300 -0.639 0.000 0.970 62 D CA 0.738 54.330 54.000 -0.679 0.000 0.889 62 D CB -0.081 40.139 40.800 -0.968 0.000 0.912 62 D HN 0.291 nan 8.370 nan 0.000 0.524 63 F N 0.485 120.379 119.950 -0.093 0.000 2.683 63 F HA 0.235 4.762 4.527 0.000 0.000 0.306 63 F C 0.499 176.290 175.800 -0.014 0.000 1.102 63 F CA -0.831 57.178 58.000 0.014 0.000 1.244 63 F CB 0.333 39.439 39.000 0.177 0.000 1.029 63 F HN -0.316 nan 8.300 nan 0.000 0.545 64 D N 1.424 121.855 120.400 0.051 0.000 2.424 64 D HA 0.024 4.664 4.640 0.000 0.000 0.244 64 D C 1.037 177.325 176.300 -0.020 0.000 1.134 64 D CA 0.415 54.438 54.000 0.038 0.000 0.881 64 D CB 1.149 42.003 40.800 0.089 0.000 1.191 64 D HN 0.389 nan 8.370 nan 0.000 0.445 65 E N 0.826 121.004 120.200 -0.036 0.000 2.122 65 E HA -0.086 4.265 4.350 0.000 0.000 0.190 65 E C 0.538 177.048 176.600 -0.150 0.000 0.977 65 E CA 0.147 56.509 56.400 -0.064 0.000 0.820 65 E CB 0.231 29.906 29.700 -0.040 0.000 0.770 65 E HN 0.253 nan 8.360 nan 0.000 0.462 66 N N 1.579 120.119 118.700 -0.267 0.000 2.402 66 N HA -0.008 4.733 4.740 0.000 0.000 0.259 66 N C 0.366 175.572 175.510 -0.507 0.000 1.167 66 N CA 0.185 52.939 53.050 -0.493 0.000 0.949 66 N CB 0.556 38.525 38.487 -0.863 0.000 1.212 66 N HN 0.122 nan 8.380 nan 0.000 0.493 67 L N 2.143 123.185 121.223 -0.303 0.000 2.558 67 L HA 0.091 4.431 4.340 0.000 0.000 0.225 67 L C 0.784 177.544 176.870 -0.185 0.000 1.128 67 L CA 0.134 54.857 54.840 -0.196 0.000 0.868 67 L CB -0.142 41.844 42.059 -0.122 0.000 1.006 67 L HN 0.331 nan 8.230 nan 0.000 0.454 68 N N -0.621 117.917 118.700 -0.269 0.000 2.398 68 N HA -0.002 4.738 4.740 0.000 0.000 0.188 68 N C 0.133 175.593 175.510 -0.083 0.000 1.122 68 N CA 0.200 53.146 53.050 -0.173 0.000 0.866 68 N CB -0.083 38.302 38.487 -0.171 0.000 0.970 68 N HN 0.312 nan 8.380 nan 0.000 0.462 69 Y N 1.802 122.067 120.300 -0.059 0.000 2.497 69 Y HA 0.119 4.670 4.550 0.000 0.000 0.334 69 Y C -1.502 174.391 175.900 -0.012 0.000 1.199 69 Y CA -2.095 55.982 58.100 -0.038 0.000 1.425 69 Y CB 0.094 38.535 38.460 -0.032 0.000 1.291 69 Y HN -0.025 nan 8.280 nan 0.000 0.562 70 P HA -0.037 nan 4.420 nan 0.000 0.269 70 P C 0.104 177.456 177.300 0.085 0.000 1.209 70 P CA -0.011 63.146 63.100 0.095 0.000 0.776 70 P CB 1.056 32.803 31.700 0.077 0.000 0.876 71 E N 0.990 121.221 120.200 0.051 0.000 2.106 71 E HA -0.142 4.209 4.350 0.000 0.000 0.192 71 E C 0.646 177.255 176.600 0.015 0.000 0.984 71 E CA 1.436 57.858 56.400 0.037 0.000 0.806 71 E CB 0.354 30.060 29.700 0.010 0.000 0.750 71 E HN 0.656 nan 8.360 nan 0.000 0.458 72 Q N -0.391 119.410 119.800 0.002 0.000 2.435 72 Q HA 0.518 4.858 4.340 0.000 0.000 0.282 72 Q C -1.324 174.667 176.000 -0.015 0.000 1.020 72 Q CA -0.982 54.809 55.803 -0.020 0.000 0.820 72 Q CB 1.918 30.623 28.738 -0.054 0.000 1.436 72 Q HN -0.181 nan 8.270 nan 0.000 0.395 73 K N -0.137 120.246 120.400 -0.028 0.000 2.495 73 K HA 0.816 5.136 4.320 0.000 0.000 0.268 73 K C -1.304 175.257 176.600 -0.065 0.000 1.008 73 K CA -1.090 55.175 56.287 -0.036 0.000 0.882 73 K CB 2.214 34.703 32.500 -0.019 0.000 1.443 73 K HN 0.297 nan 8.250 nan 0.000 0.447 74 V N 1.563 121.437 119.914 -0.067 0.000 2.487 74 V HA 0.423 4.543 4.120 0.000 0.000 0.298 74 V C -0.982 175.047 176.094 -0.109 0.000 1.028 74 V CA -0.752 61.500 62.300 -0.079 0.000 0.860 74 V CB 1.691 33.482 31.823 -0.053 0.000 0.991 74 V HN 0.570 nan 8.190 nan 0.000 0.427 75 V N 3.308 123.129 119.914 -0.155 0.000 2.604 75 V HA 0.478 4.598 4.120 0.000 0.000 0.305 75 V C 0.124 176.127 176.094 -0.151 0.000 1.043 75 V CA -0.536 61.625 62.300 -0.233 0.000 0.888 75 V CB 2.322 33.866 31.823 -0.465 0.000 0.995 75 V HN 0.866 nan 8.190 nan 0.000 0.429 76 T N 4.069 118.548 114.554 -0.124 0.000 2.743 76 T HA 0.508 4.858 4.350 0.000 0.000 0.293 76 T C -0.282 174.358 174.700 -0.101 0.000 0.945 76 T CA -0.232 61.826 62.100 -0.070 0.000 1.030 76 T CB 1.107 69.950 68.868 -0.043 0.000 0.912 76 T HN 0.383 nan 8.240 nan 0.000 0.483 77 V N 4.015 123.912 119.914 -0.030 0.000 2.376 77 V HA 0.665 4.785 4.120 0.000 0.000 0.287 77 V C 1.001 177.184 176.094 0.147 0.000 1.015 77 V CA 0.075 62.379 62.300 0.007 0.000 0.834 77 V CB 0.507 32.336 31.823 0.010 0.000 1.001 77 V HN 1.230 nan 8.190 nan 0.000 0.428 78 G N 5.057 113.925 108.800 0.113 0.000 2.574 78 G HA2 -0.319 3.641 3.960 0.000 0.000 0.286 78 G HA3 -0.319 3.641 3.960 0.000 0.000 0.286 78 G C 0.572 175.479 174.900 0.012 0.000 1.212 78 G CA 0.768 45.927 45.100 0.099 0.000 0.979 78 G HN 0.645 nan 8.290 nan 0.000 0.557 79 Q N -0.038 119.699 119.800 -0.105 0.000 2.482 79 Q HA 0.290 4.630 4.340 0.000 0.000 0.209 79 Q C -0.087 175.611 176.000 -0.504 0.000 0.961 79 Q CA 0.388 55.990 55.803 -0.335 0.000 0.945 79 Q CB 0.095 28.540 28.738 -0.489 0.000 1.012 79 Q HN 0.359 nan 8.270 nan 0.000 0.515 80 F N 0.803 120.748 119.950 -0.008 0.000 2.444 80 F HA 0.330 4.857 4.527 0.000 0.000 0.342 80 F C 0.250 176.036 175.800 -0.022 0.000 1.121 80 F CA -1.064 56.937 58.000 0.001 0.000 0.997 80 F CB 1.175 40.188 39.000 0.023 0.000 1.130 80 F HN -0.343 nan 8.300 nan 0.000 0.454 81 K N 4.649 125.131 120.400 0.136 0.000 2.297 81 K HA 0.532 4.852 4.320 0.000 0.000 0.286 81 K C -0.687 175.949 176.600 0.061 0.000 1.053 81 K CA -0.103 56.220 56.287 0.060 0.000 0.940 81 K CB 0.963 33.478 32.500 0.026 0.000 1.019 81 K HN 0.558 nan 8.250 nan 0.000 0.475 82 I N 1.500 122.068 120.570 -0.003 0.000 2.465 82 I HA 0.298 4.468 4.170 0.000 0.000 0.291 82 I C 0.434 176.506 176.117 -0.076 0.000 1.014 82 I CA -0.918 60.358 61.300 -0.039 0.000 1.093 82 I CB 2.117 40.087 38.000 -0.050 0.000 1.267 82 I HN 0.597 nan 8.210 nan 0.000 0.431 83 G N 5.477 114.224 108.800 -0.090 0.000 2.371 83 G HA2 0.686 4.646 3.960 0.000 0.000 0.326 83 G HA3 0.686 4.646 3.960 0.000 0.000 0.326 83 G C -1.509 173.331 174.900 -0.100 0.000 1.127 83 G CA -0.361 44.678 45.100 -0.102 0.000 0.885 83 G HN 0.403 nan 8.290 nan 0.000 0.477 84 L N 2.191 123.361 121.223 -0.088 0.000 2.516 84 L HA 0.769 5.109 4.340 0.000 0.000 0.267 84 L C -1.145 175.696 176.870 -0.048 0.000 0.957 84 L CA -0.698 54.106 54.840 -0.060 0.000 0.860 84 L CB 1.603 43.635 42.059 -0.045 0.000 1.265 84 L HN 0.571 nan 8.230 nan 0.000 0.403 85 I N 2.314 122.859 120.570 -0.043 0.000 2.775 85 I HA 0.300 4.470 4.170 0.000 0.000 0.295 85 I C 0.332 176.461 176.117 0.020 0.000 1.287 85 I CA -0.509 60.774 61.300 -0.028 0.000 1.029 85 I CB 2.157 40.100 38.000 -0.096 0.000 1.282 85 I HN 0.883 nan 8.210 nan 0.000 0.426 86 H N 5.601 124.665 119.070 -0.010 0.000 2.319 86 H HA 0.064 4.620 4.556 0.000 0.000 0.299 86 H C 1.246 176.628 175.328 0.091 0.000 1.092 86 H CA 2.654 58.752 56.048 0.083 0.000 1.302 86 H CB 0.177 30.070 29.762 0.218 0.000 1.373 86 H HN 0.832 nan 8.280 nan 0.000 0.497 87 G N -0.910 107.856 108.800 -0.058 0.000 2.154 87 G HA2 -0.260 3.700 3.960 0.000 0.000 0.186 87 G HA3 -0.260 3.700 3.960 0.000 0.000 0.186 87 G C 0.978 175.800 174.900 -0.130 0.000 1.000 87 G CA 0.351 45.379 45.100 -0.120 0.000 0.664 87 G HN 0.776 nan 8.290 nan 0.000 0.513 88 H N -0.217 118.782 119.070 -0.118 0.000 2.524 88 H HA 0.133 4.689 4.556 0.000 0.000 0.282 88 H C 0.904 176.051 175.328 -0.302 0.000 1.016 88 H CA 1.044 56.714 56.048 -0.629 0.000 1.270 88 H CB 0.139 29.712 29.762 -0.315 0.000 1.394 88 H HN 0.443 nan 8.280 nan 0.000 0.568 89 Q N 2.078 121.574 119.800 -0.506 0.000 2.247 89 Q HA 0.167 4.507 4.340 0.000 0.000 0.288 89 Q C -0.420 175.484 176.000 -0.160 0.000 1.079 89 Q CA 0.001 55.621 55.803 -0.306 0.000 0.932 89 Q CB 1.381 29.921 28.738 -0.329 0.000 1.133 89 Q HN 0.143 nan 8.270 nan 0.000 0.377 90 V N 4.763 124.623 119.914 -0.089 0.000 2.555 90 V HA 0.034 4.154 4.120 0.000 0.000 0.286 90 V C 0.447 176.471 176.094 -0.117 0.000 1.044 90 V CA -0.297 61.969 62.300 -0.055 0.000 1.026 90 V CB 0.499 32.321 31.823 -0.002 0.000 0.981 90 V HN 0.681 nan 8.190 nan 0.000 0.480 91 I N 8.661 129.142 120.570 -0.149 0.000 2.872 91 I HA 0.030 4.200 4.170 0.000 0.000 0.287 91 I C -1.590 174.263 176.117 -0.439 0.000 1.197 91 I CA -0.439 60.650 61.300 -0.351 0.000 1.390 91 I CB 0.342 38.090 38.000 -0.419 0.000 1.400 91 I HN 0.539 nan 8.210 nan 0.000 0.544 92 P HA 0.025 nan 4.420 nan 0.000 0.220 92 P C -0.768 176.470 177.300 -0.103 0.000 1.778 92 P CA -0.456 62.540 63.100 -0.174 0.000 0.912 92 P CB -0.363 31.268 31.700 -0.115 0.000 1.861 93 W N 0.780 122.100 121.300 0.034 0.000 2.377 93 W HA 0.198 4.858 4.660 0.000 0.000 0.341 93 W C 1.673 178.207 176.519 0.024 0.000 1.240 93 W CA 1.447 58.811 57.345 0.031 0.000 1.311 93 W CB -0.116 29.361 29.460 0.028 0.000 1.175 93 W HN 0.521 nan 8.180 nan 0.000 0.571 94 G N 1.489 110.487 108.800 0.329 0.000 2.347 94 G HA2 -0.376 3.584 3.960 0.000 0.000 0.247 94 G HA3 -0.376 3.584 3.960 0.000 0.000 0.247 94 G C 0.265 175.233 174.900 0.114 0.000 1.037 94 G CA 0.297 45.505 45.100 0.181 0.000 0.622 94 G HN 0.572 nan 8.290 nan 0.000 0.521 95 D N 1.645 122.099 120.400 0.091 0.000 2.470 95 D HA 0.402 5.042 4.640 0.000 0.000 0.226 95 D C 2.024 178.350 176.300 0.042 0.000 1.196 95 D CA -0.432 53.596 54.000 0.048 0.000 0.979 95 D CB -0.127 40.685 40.800 0.020 0.000 1.059 95 D HN 0.172 nan 8.370 nan 0.000 0.515 96 M N 2.063 121.697 119.600 0.056 0.000 2.175 96 M HA -0.062 4.419 4.480 0.000 0.000 0.264 96 M C 2.114 178.436 176.300 0.036 0.000 1.063 96 M CA 0.746 56.083 55.300 0.061 0.000 1.119 96 M CB -1.508 31.131 32.600 0.065 0.000 1.377 96 M HN 0.411 nan 8.290 nan 0.000 0.415 97 A N 0.406 123.241 122.820 0.025 0.000 1.892 97 A HA -0.167 4.153 4.320 0.000 0.000 0.218 97 A C 2.560 180.145 177.584 0.002 0.000 1.188 97 A CA 2.491 54.536 52.037 0.014 0.000 0.631 97 A CB -1.020 17.986 19.000 0.010 0.000 0.822 97 A HN 0.507 nan 8.150 nan 0.000 0.447 98 S N -0.598 115.097 115.700 -0.009 0.000 2.402 98 S HA -0.081 4.389 4.470 0.000 0.000 0.229 98 S C 1.779 176.351 174.600 -0.046 0.000 1.021 98 S CA 1.177 59.358 58.200 -0.032 0.000 0.974 98 S CB -0.334 62.839 63.200 -0.046 0.000 0.800 98 S HN 0.351 nan 8.310 nan 0.000 0.484 99 L N 1.875 123.074 121.223 -0.039 0.000 2.017 99 L HA -0.013 4.328 4.340 0.000 0.000 0.208 99 L C 2.598 179.473 176.870 0.008 0.000 1.073 99 L CA 1.808 56.621 54.840 -0.045 0.000 0.745 99 L CB -1.540 40.518 42.059 -0.002 0.000 0.894 99 L HN 0.304 nan 8.230 nan 0.000 0.432 100 A N -1.130 121.704 122.820 0.022 0.000 1.978 100 A HA -0.174 4.146 4.320 0.000 0.000 0.220 100 A C 2.243 179.842 177.584 0.026 0.000 1.170 100 A CA 1.559 53.616 52.037 0.034 0.000 0.636 100 A CB -0.674 18.344 19.000 0.030 0.000 0.810 100 A HN 0.446 nan 8.150 nan 0.000 0.448 101 L N -1.015 120.211 121.223 0.004 0.000 2.478 101 L HA -0.011 4.330 4.340 0.000 0.000 0.223 101 L C 1.743 178.600 176.870 -0.022 0.000 1.140 101 L CA 0.005 54.840 54.840 -0.009 0.000 0.842 101 L CB -0.168 41.879 42.059 -0.020 0.000 0.953 101 L HN 0.255 nan 8.230 nan 0.000 0.452 102 L N -0.569 120.641 121.223 -0.022 0.000 2.446 102 L HA -0.022 4.318 4.340 0.000 0.000 0.219 102 L C 2.477 179.366 176.870 0.033 0.000 1.116 102 L CA 1.138 55.944 54.840 -0.057 0.000 0.844 102 L CB -0.784 41.219 42.059 -0.093 0.000 0.970 102 L HN 0.250 nan 8.230 nan 0.000 0.457 103 Q N 0.140 120.014 119.800 0.123 0.000 2.112 103 Q HA -0.246 4.095 4.340 0.000 0.000 0.206 103 Q C 2.134 178.222 176.000 0.146 0.000 0.987 103 Q CA 1.806 57.733 55.803 0.207 0.000 0.858 103 Q CB -0.322 28.493 28.738 0.130 0.000 0.905 103 Q HN 0.618 nan 8.270 nan 0.000 0.420 104 R N 0.222 120.755 120.500 0.055 0.000 2.148 104 R HA -0.091 4.249 4.340 0.000 0.000 0.227 104 R C 1.684 177.977 176.300 -0.012 0.000 1.103 104 R CA 0.921 57.036 56.100 0.024 0.000 0.983 104 R CB -0.052 30.250 30.300 0.003 0.000 0.874 104 R HN 0.113 nan 8.270 nan 0.000 0.451 105 Q N 0.116 119.870 119.800 -0.076 0.000 2.297 105 Q HA -0.030 4.311 4.340 0.000 0.000 0.204 105 Q C 1.581 177.460 176.000 -0.201 0.000 0.962 105 Q CA 1.162 56.856 55.803 -0.181 0.000 0.879 105 Q CB -0.076 28.484 28.738 -0.297 0.000 0.947 105 Q HN 0.451 nan 8.270 nan 0.000 0.462 106 F N 0.335 120.277 119.950 -0.013 0.000 2.416 106 F HA -0.040 4.487 4.527 0.000 0.000 0.296 106 F C 1.097 176.897 175.800 -0.000 0.000 1.099 106 F CA 0.227 58.231 58.000 0.008 0.000 1.427 106 F CB 0.425 39.450 39.000 0.040 0.000 1.079 106 F HN -0.064 nan 8.300 nan 0.000 0.536 107 D N 1.131 121.631 120.400 0.166 0.000 3.110 107 D HA 0.239 4.879 4.640 0.000 0.000 0.254 107 D C -0.645 175.687 176.300 0.053 0.000 1.283 107 D CA 0.340 54.403 54.000 0.105 0.000 0.944 107 D CB -0.004 40.848 40.800 0.087 0.000 1.066 107 D HN -0.157 nan 8.370 nan 0.000 0.496 108 V N 0.708 120.645 119.914 0.038 0.000 3.159 108 V HA 0.203 4.323 4.120 0.000 0.000 0.308 108 V C 0.401 176.509 176.094 0.023 0.000 1.190 108 V CA -0.699 61.608 62.300 0.012 0.000 1.037 108 V CB 2.449 34.252 31.823 -0.034 0.000 1.060 108 V HN 0.070 nan 8.190 nan 0.000 0.437 109 D N 1.299 121.744 120.400 0.075 0.000 2.213 109 D HA 0.206 4.846 4.640 0.000 0.000 0.205 109 D C 0.147 176.485 176.300 0.064 0.000 0.961 109 D CA 1.420 55.521 54.000 0.169 0.000 0.853 109 D CB 0.678 41.710 40.800 0.387 0.000 0.967 109 D HN 0.328 nan 8.370 nan 0.000 0.496 110 I N 1.874 122.435 120.570 -0.014 0.000 2.478 110 I HA 0.165 4.336 4.170 0.000 0.000 0.287 110 I C -0.808 175.191 176.117 -0.196 0.000 1.042 110 I CA -0.574 60.648 61.300 -0.130 0.000 1.067 110 I CB 2.647 40.610 38.000 -0.061 0.000 1.233 110 I HN -0.308 nan 8.210 nan 0.000 0.431 111 L N 7.072 128.079 121.223 -0.360 0.000 2.282 111 L HA 0.606 4.947 4.340 0.000 0.000 0.288 111 L C -0.400 176.350 176.870 -0.200 0.000 1.033 111 L CA -0.472 54.185 54.840 -0.305 0.000 0.807 111 L CB 1.389 43.198 42.059 -0.417 0.000 1.209 111 L HN 0.509 nan 8.230 nan 0.000 0.423 112 I N 2.102 122.599 120.570 -0.122 0.000 2.465 112 I HA 0.487 4.658 4.170 0.000 0.000 0.291 112 I C 0.038 176.123 176.117 -0.053 0.000 1.014 112 I CA -0.067 61.193 61.300 -0.067 0.000 1.093 112 I CB 2.229 40.207 38.000 -0.037 0.000 1.267 112 I HN 0.585 nan 8.210 nan 0.000 0.431 113 S N 2.451 118.132 115.700 -0.032 0.000 2.656 113 S HA 0.879 5.349 4.470 0.000 0.000 0.273 113 S C -0.303 174.278 174.600 -0.032 0.000 1.168 113 S CA -0.153 58.025 58.200 -0.037 0.000 0.817 113 S CB 1.943 65.118 63.200 -0.043 0.000 1.146 113 S HN 0.813 nan 8.310 nan 0.000 0.475 114 G N -0.355 108.386 108.800 -0.098 0.000 3.340 114 G HA2 0.476 4.436 3.960 0.000 0.000 0.176 114 G HA3 0.476 4.436 3.960 0.000 0.000 0.176 114 G C 0.211 175.054 174.900 -0.095 0.000 1.103 114 G CA 1.216 46.234 45.100 -0.137 0.000 0.779 114 G HN 1.299 nan 8.290 nan 0.000 0.673 115 H N -1.628 117.256 119.070 -0.309 0.000 4.923 115 H HA -0.351 4.205 4.556 0.000 0.000 0.073 115 H C 1.964 177.443 175.328 0.252 0.000 0.574 115 H CA 4.107 60.167 56.048 0.019 0.000 1.046 115 H CB -1.581 28.187 29.762 0.011 0.000 0.465 115 H HN 0.828 nan 8.280 nan 0.000 0.757 116 T N -2.530 111.998 114.554 -0.044 0.000 2.995 116 T HA -0.059 4.291 4.350 0.000 0.000 0.269 116 T C 0.947 175.696 174.700 0.082 0.000 1.091 116 T CA 1.332 63.371 62.100 -0.100 0.000 1.128 116 T CB -0.458 68.394 68.868 -0.026 0.000 0.891 116 T HN 0.875 nan 8.240 nan 0.000 0.492 117 H N 0.590 119.636 119.070 -0.040 0.000 2.936 117 H HA -0.093 4.463 4.556 0.000 0.000 0.276 117 H C -0.513 174.838 175.328 0.039 0.000 1.216 117 H CA 0.465 56.527 56.048 0.023 0.000 1.132 117 H CB -1.478 28.287 29.762 0.004 0.000 1.303 117 H HN 0.449 nan 8.280 nan 0.000 0.370 118 K N 1.221 121.696 120.400 0.124 0.000 2.535 118 K HA 0.191 4.511 4.320 0.000 0.000 0.253 118 K C 0.005 176.641 176.600 0.061 0.000 0.953 118 K CA -0.750 55.579 56.287 0.071 0.000 0.863 118 K CB 1.285 33.778 32.500 -0.011 0.000 1.111 118 K HN 0.099 nan 8.250 nan 0.000 0.431 119 F N 2.096 122.080 119.950 0.057 0.000 2.563 119 F HA 0.147 4.674 4.527 0.000 0.000 0.363 119 F C -0.332 175.497 175.800 0.049 0.000 1.123 119 F CA 0.192 58.222 58.000 0.050 0.000 1.307 119 F CB 0.574 39.604 39.000 0.049 0.000 1.115 119 F HN 0.438 nan 8.300 nan 0.000 0.592 120 E N 2.618 122.778 120.200 -0.067 0.000 2.356 120 E HA 0.734 5.084 4.350 0.000 0.000 0.275 120 E C -1.594 175.095 176.600 0.148 0.000 0.904 120 E CA -1.363 54.960 56.400 -0.129 0.000 0.757 120 E CB 2.072 31.784 29.700 0.020 0.000 1.232 120 E HN 0.874 nan 8.360 nan 0.000 0.442 121 A N 2.691 125.613 122.820 0.170 0.000 2.547 121 A HA 0.652 4.972 4.320 0.000 0.000 0.279 121 A C -1.393 176.131 177.584 -0.099 0.000 1.088 121 A CA -0.661 51.372 52.037 -0.006 0.000 0.796 121 A CB 0.013 19.186 19.000 0.289 0.000 1.308 121 A HN 0.562 nan 8.150 nan 0.000 0.415 122 F N -0.003 119.512 119.950 -0.724 0.000 2.686 122 F HA 0.809 5.336 4.527 0.000 0.000 0.311 122 F C -0.767 174.634 175.800 -0.665 0.000 1.128 122 F CA -0.835 56.864 58.000 -0.501 0.000 0.946 122 F CB 1.089 39.937 39.000 -0.253 0.000 1.336 122 F HN 0.545 nan 8.300 nan 0.000 0.457 123 E N 1.267 121.560 120.200 0.155 0.000 2.214 123 E HA 0.402 4.752 4.350 0.000 0.000 0.274 123 E C -1.756 175.119 176.600 0.459 0.000 0.977 123 E CA -0.611 55.948 56.400 0.266 0.000 0.827 123 E CB 1.276 31.220 29.700 0.405 0.000 1.130 123 E HN 0.847 nan 8.360 nan 0.000 0.394 124 H N 3.420 122.665 119.070 0.291 0.000 3.154 124 H HA 0.038 4.594 4.556 0.000 0.000 0.330 124 H C -0.994 174.492 175.328 0.263 0.000 1.033 124 H CA -0.348 55.859 56.048 0.265 0.000 1.393 124 H CB 0.847 30.756 29.762 0.245 0.000 1.951 124 H HN 0.750 nan 8.280 nan 0.000 0.466 125 E N 3.362 123.441 120.200 -0.202 0.000 2.228 125 E HA -0.308 4.042 4.350 0.000 0.000 0.213 125 E C 0.408 177.045 176.600 0.061 0.000 1.282 125 E CA 1.204 57.515 56.400 -0.148 0.000 0.707 125 E CB -1.314 28.195 29.700 -0.318 0.000 1.150 125 E HN 0.867 nan 8.360 nan 0.000 0.362 126 N N -0.952 117.845 118.700 0.162 0.000 2.828 126 N HA -0.215 4.525 4.740 0.000 0.000 0.248 126 N C -0.775 174.931 175.510 0.326 0.000 1.044 126 N CA 2.091 55.305 53.050 0.274 0.000 0.851 126 N CB -0.300 38.298 38.487 0.185 0.000 1.136 126 N HN 0.478 nan 8.380 nan 0.000 0.572 127 K N -0.637 119.887 120.400 0.207 0.000 2.281 127 K HA 0.551 4.871 4.320 0.000 0.000 0.242 127 K C -0.894 175.598 176.600 -0.179 0.000 0.971 127 K CA -0.715 55.594 56.287 0.037 0.000 0.834 127 K CB 1.331 33.822 32.500 -0.015 0.000 1.181 127 K HN 0.036 nan 8.250 nan 0.000 0.435 128 F N 1.282 120.833 119.950 -0.665 0.000 2.532 128 F HA 0.433 4.960 4.527 0.000 0.000 0.321 128 F C -1.406 174.021 175.800 -0.622 0.000 1.089 128 F CA -0.601 56.987 58.000 -0.685 0.000 0.926 128 F CB 1.123 39.511 39.000 -1.020 0.000 1.168 128 F HN 0.354 nan 8.300 nan 0.000 0.459 129 Y N 5.647 125.271 120.300 -1.128 0.000 2.391 129 Y HA 0.686 5.236 4.550 0.000 0.000 0.341 129 Y C -0.664 174.740 175.900 -0.826 0.000 0.965 129 Y CA -1.031 56.516 58.100 -0.922 0.000 1.067 129 Y CB 1.756 39.413 38.460 -1.338 0.000 1.199 129 Y HN 0.330 nan 8.280 nan 0.000 0.450 130 I N 3.423 123.842 120.570 -0.252 0.000 2.534 130 I HA 0.290 4.460 4.170 0.000 0.000 0.288 130 I C -1.015 175.095 176.117 -0.012 0.000 1.077 130 I CA -0.759 60.489 61.300 -0.086 0.000 1.051 130 I CB 1.876 39.894 38.000 0.030 0.000 1.234 130 I HN 0.542 nan 8.210 nan 0.000 0.425 131 N N 7.966 126.692 118.700 0.044 0.000 2.407 131 N HA 0.404 5.144 4.740 0.000 0.000 0.277 131 N C -2.167 173.429 175.510 0.143 0.000 0.995 131 N CA -2.124 50.969 53.050 0.071 0.000 0.903 131 N CB 2.667 41.190 38.487 0.059 0.000 1.218 131 N HN 0.239 nan 8.380 nan 0.000 0.487 132 P HA 0.114 nan 4.420 nan 0.000 0.241 132 P C 0.714 178.125 177.300 0.184 0.000 1.191 132 P CA 0.560 63.754 63.100 0.157 0.000 0.771 132 P CB 0.146 31.925 31.700 0.132 0.000 0.929 133 G N 0.447 109.347 108.800 0.166 0.000 2.645 133 G HA2 -0.216 3.744 3.960 0.000 0.000 0.246 133 G HA3 -0.216 3.744 3.960 0.000 0.000 0.246 133 G C -0.470 174.468 174.900 0.064 0.000 1.322 133 G CA -0.056 45.132 45.100 0.146 0.000 0.898 133 G HN 0.462 nan 8.290 nan 0.000 0.573 134 S N -0.027 115.692 115.700 0.030 0.000 2.429 134 S HA 0.652 5.122 4.470 0.000 0.000 0.302 134 S C 1.380 176.064 174.600 0.140 0.000 1.115 134 S CA 0.527 58.698 58.200 -0.047 0.000 1.095 134 S CB 1.140 64.207 63.200 -0.221 0.000 0.987 134 S HN 2.121 nan 8.310 nan 0.000 0.474 135 A N 3.788 126.711 122.820 0.172 0.000 2.070 135 A HA 0.009 4.329 4.320 0.000 0.000 0.220 135 A C 1.958 179.749 177.584 0.344 0.000 1.159 135 A CA 1.759 53.991 52.037 0.324 0.000 0.656 135 A CB -0.869 18.263 19.000 0.220 0.000 0.800 135 A HN 1.028 nan 8.150 nan 0.000 0.453 136 T N -4.650 110.016 114.554 0.187 0.000 3.069 136 T HA 0.408 4.759 4.350 0.000 0.000 0.252 136 T C 1.236 176.002 174.700 0.110 0.000 1.053 136 T CA 0.864 63.038 62.100 0.123 0.000 0.964 136 T CB -0.046 68.883 68.868 0.101 0.000 1.005 136 T HN 1.565 nan 8.240 nan 0.000 0.532 137 G N 1.885 110.770 108.800 0.142 0.000 2.305 137 G HA2 -0.045 3.915 3.960 0.000 0.000 0.287 137 G HA3 -0.045 3.915 3.960 0.000 0.000 0.287 137 G C 0.351 175.354 174.900 0.172 0.000 1.036 137 G CA -0.041 45.146 45.100 0.145 0.000 0.887 137 G HN 1.189 nan 8.290 nan 0.000 0.505 138 A N -0.554 122.394 122.820 0.213 0.000 2.507 138 A HA 0.479 4.800 4.320 0.000 0.000 0.235 138 A C 0.496 178.263 177.584 0.305 0.000 1.070 138 A CA 0.117 52.313 52.037 0.265 0.000 0.768 138 A CB 0.245 19.454 19.000 0.347 0.000 1.011 138 A HN 1.564 nan 8.150 nan 0.000 0.502 139 Y N 2.365 122.696 120.300 0.052 0.000 2.702 139 Y HA 0.175 4.726 4.550 0.000 0.000 0.336 139 Y C 0.398 176.194 175.900 -0.174 0.000 1.235 139 Y CA 0.912 58.986 58.100 -0.044 0.000 1.492 139 Y CB 0.352 38.757 38.460 -0.092 0.000 1.308 139 Y HN 0.743 nan 8.280 nan 0.000 0.589 140 N N 3.913 121.937 118.700 -1.126 0.000 2.260 140 N HA 0.475 5.215 4.740 0.000 0.000 0.293 140 N C -1.703 173.030 175.510 -1.296 0.000 1.058 140 N CA -0.384 51.992 53.050 -1.123 0.000 0.824 140 N CB 1.843 39.822 38.487 -0.845 0.000 1.551 140 N HN 0.890 nan 8.380 nan 0.000 0.475 141 A N 2.861 125.186 122.820 -0.825 0.000 2.440 141 A HA 0.471 4.791 4.320 0.000 0.000 0.251 141 A C 1.232 178.658 177.584 -0.262 0.000 1.089 141 A CA 0.061 51.877 52.037 -0.368 0.000 0.779 141 A CB -0.214 18.742 19.000 -0.073 0.000 1.022 141 A HN 0.980 nan 8.150 nan 0.000 0.492 142 L N -0.715 120.410 121.223 -0.164 0.000 3.853 142 L HA -0.132 4.209 4.340 0.000 0.000 0.416 142 L C -0.176 176.622 176.870 -0.122 0.000 0.766 142 L CA 1.000 55.774 54.840 -0.111 0.000 2.383 142 L CB -1.168 40.837 42.059 -0.089 0.000 1.276 142 L HN 0.741 nan 8.230 nan 0.000 0.597 143 E N -0.301 119.794 120.200 -0.174 0.000 2.246 143 E HA 0.461 4.811 4.350 0.000 0.000 0.266 143 E C 0.722 177.262 176.600 -0.099 0.000 0.880 143 E CA 0.389 56.716 56.400 -0.121 0.000 0.762 143 E CB 1.796 31.422 29.700 -0.123 0.000 1.180 143 E HN 0.192 nan 8.360 nan 0.000 0.416 144 T N -0.786 113.741 114.554 -0.045 0.000 2.866 144 T HA 0.059 4.410 4.350 0.000 0.000 0.250 144 T C 0.718 175.423 174.700 0.009 0.000 1.033 144 T CA 0.311 62.402 62.100 -0.015 0.000 1.145 144 T CB 0.159 69.023 68.868 -0.006 0.000 0.866 144 T HN 0.135 nan 8.240 nan 0.000 0.434 145 N N 1.979 120.689 118.700 0.016 0.000 2.976 145 N HA 0.360 5.100 4.740 0.000 0.000 0.255 145 N C -0.953 174.587 175.510 0.050 0.000 1.312 145 N CA -0.308 52.763 53.050 0.035 0.000 0.897 145 N CB 0.660 39.167 38.487 0.033 0.000 1.184 145 N HN 0.343 nan 8.380 nan 0.000 0.497 146 I N 2.147 122.751 120.570 0.058 0.000 2.598 146 I HA 0.142 4.312 4.170 0.000 0.000 0.284 146 I C 0.783 176.963 176.117 0.104 0.000 1.140 146 I CA -0.058 61.295 61.300 0.088 0.000 1.420 146 I CB 0.228 38.291 38.000 0.106 0.000 1.387 146 I HN 0.158 nan 8.210 nan 0.000 0.553 147 I N 8.643 129.291 120.570 0.130 0.000 2.354 147 I HA 0.274 4.445 4.170 0.000 0.000 0.292 147 I C -2.142 174.083 176.117 0.180 0.000 0.989 147 I CA -1.910 59.473 61.300 0.138 0.000 1.188 147 I CB 1.592 39.683 38.000 0.152 0.000 1.342 147 I HN 0.325 nan 8.210 nan 0.000 0.457 148 P HA 0.108 nan 4.420 nan 0.000 0.267 148 P C -1.013 176.583 177.300 0.493 0.000 1.205 148 P CA -0.075 63.186 63.100 0.268 0.000 0.765 148 P CB 0.582 32.317 31.700 0.060 0.000 0.828 149 S N 2.319 118.315 115.700 0.494 0.000 2.579 149 S HA 0.885 5.355 4.470 0.000 0.000 0.272 149 S C -0.959 173.779 174.600 0.230 0.000 1.141 149 S CA -0.788 57.603 58.200 0.319 0.000 0.843 149 S CB 1.371 64.664 63.200 0.156 0.000 1.122 149 S HN 0.412 nan 8.310 nan 0.000 0.468 150 F N -1.063 118.801 119.950 -0.144 0.000 2.715 150 F HA 0.926 5.454 4.527 0.000 0.000 0.318 150 F C -1.913 173.871 175.800 -0.026 0.000 1.141 150 F CA -1.282 56.648 58.000 -0.117 0.000 0.950 150 F CB 0.916 39.775 39.000 -0.236 0.000 1.374 150 F HN 0.523 nan 8.300 nan 0.000 0.477 151 V N 2.231 122.230 119.914 0.141 0.000 2.789 151 V HA 0.547 4.667 4.120 0.000 0.000 0.311 151 V C -0.796 175.439 176.094 0.236 0.000 1.073 151 V CA -0.805 61.552 62.300 0.095 0.000 0.921 151 V CB 2.010 33.895 31.823 0.102 0.000 1.009 151 V HN 0.745 nan 8.190 nan 0.000 0.426 152 L N 4.727 126.100 121.223 0.251 0.000 2.341 152 L HA 0.631 4.971 4.340 0.000 0.000 0.278 152 L C -0.528 176.483 176.870 0.235 0.000 1.005 152 L CA -0.398 54.594 54.840 0.254 0.000 0.818 152 L CB 1.882 44.109 42.059 0.281 0.000 1.259 152 L HN 0.498 nan 8.230 nan 0.000 0.418 153 M N 2.869 122.557 119.600 0.147 0.000 2.268 153 M HA 0.306 4.787 4.480 0.000 0.000 0.344 153 M C -0.971 175.385 176.300 0.094 0.000 1.106 153 M CA -0.495 54.855 55.300 0.084 0.000 1.010 153 M CB 1.846 34.444 32.600 -0.004 0.000 1.649 153 M HN 0.332 nan 8.290 nan 0.000 0.443 154 D N 4.361 124.821 120.400 0.099 0.000 2.441 154 D HA 0.482 5.123 4.640 0.000 0.000 0.231 154 D C -1.296 175.023 176.300 0.031 0.000 1.073 154 D CA -0.172 53.888 54.000 0.101 0.000 0.850 154 D CB 0.625 41.550 40.800 0.207 0.000 1.062 154 D HN 0.499 nan 8.370 nan 0.000 0.524 155 I N 2.989 123.580 120.570 0.035 0.000 2.378 155 I HA 0.330 4.500 4.170 0.000 0.000 0.291 155 I C -0.159 176.010 176.117 0.087 0.000 0.992 155 I CA -0.676 60.650 61.300 0.042 0.000 1.154 155 I CB 1.822 39.857 38.000 0.059 0.000 1.315 155 I HN 0.216 nan 8.210 nan 0.000 0.448 156 Q N 5.173 125.032 119.800 0.100 0.000 2.263 156 Q HA 0.586 4.927 4.340 0.000 0.000 0.266 156 Q C 0.012 176.065 176.000 0.089 0.000 1.002 156 Q CA 0.037 55.889 55.803 0.083 0.000 0.790 156 Q CB 1.976 30.742 28.738 0.047 0.000 1.272 156 Q HN 0.894 nan 8.270 nan 0.000 0.435 157 A N 2.035 124.895 122.820 0.067 0.000 5.308 157 A HA -0.309 4.012 4.320 0.000 0.000 0.321 157 A C 0.666 178.256 177.584 0.010 0.000 1.849 157 A CA 1.752 53.795 52.037 0.010 0.000 0.713 157 A CB -1.978 17.015 19.000 -0.011 0.000 1.360 157 A HN 0.907 nan 8.150 nan 0.000 0.384 158 S N 0.497 116.178 115.700 -0.031 0.000 2.634 158 S HA 0.404 4.874 4.470 0.000 0.000 0.221 158 S C 0.293 174.957 174.600 0.106 0.000 0.952 158 S CA 0.826 58.989 58.200 -0.061 0.000 0.930 158 S CB -0.045 63.076 63.200 -0.131 0.000 0.780 158 S HN 0.872 nan 8.310 nan 0.000 0.498 159 T N 2.197 116.827 114.554 0.127 0.000 2.829 159 T HA 0.547 4.897 4.350 0.000 0.000 0.280 159 T C -0.533 174.156 174.700 -0.019 0.000 0.999 159 T CA -0.433 61.674 62.100 0.013 0.000 0.983 159 T CB 1.908 70.760 68.868 -0.026 0.000 0.968 159 T HN -0.076 nan 8.240 nan 0.000 0.446 160 V N 3.533 123.340 119.914 -0.178 0.000 2.444 160 V HA 0.432 4.553 4.120 0.000 0.000 0.294 160 V C -0.278 175.671 176.094 -0.242 0.000 1.022 160 V CA -0.851 61.289 62.300 -0.265 0.000 0.850 160 V CB 1.741 33.297 31.823 -0.444 0.000 0.992 160 V HN 0.727 nan 8.190 nan 0.000 0.426 161 V N 3.669 123.472 119.914 -0.185 0.000 2.333 161 V HA 0.376 4.497 4.120 0.000 0.000 0.274 161 V C 0.442 176.356 176.094 -0.300 0.000 1.028 161 V CA -0.229 61.913 62.300 -0.264 0.000 0.851 161 V CB 1.327 33.019 31.823 -0.218 0.000 1.000 161 V HN 0.908 nan 8.190 nan 0.000 0.456 162 T N 5.421 119.754 114.554 -0.368 0.000 2.767 162 T HA 0.556 4.907 4.350 0.000 0.000 0.288 162 T C -0.761 173.728 174.700 -0.351 0.000 0.963 162 T CA 0.010 61.978 62.100 -0.221 0.000 1.019 162 T CB 0.302 69.123 68.868 -0.077 0.000 0.923 162 T HN 0.462 nan 8.240 nan 0.000 0.468 163 Y N 1.684 121.938 120.300 -0.076 0.000 2.328 163 Y HA 0.482 5.032 4.550 0.000 0.000 0.337 163 Y C 0.000 175.726 175.900 -0.291 0.000 0.966 163 Y CA -1.106 56.866 58.100 -0.213 0.000 1.136 163 Y CB 1.144 39.482 38.460 -0.204 0.000 1.170 163 Y HN 0.291 nan 8.280 nan 0.000 0.470 164 V N 4.902 124.629 119.914 -0.310 0.000 2.333 164 V HA 0.233 4.353 4.120 0.000 0.000 0.274 164 V C -0.762 174.959 176.094 -0.623 0.000 1.028 164 V CA -1.118 60.909 62.300 -0.454 0.000 0.851 164 V CB -0.335 31.093 31.823 -0.658 0.000 1.000 164 V HN 0.540 nan 8.190 nan 0.000 0.456 165 Y N 3.369 123.276 120.300 -0.655 0.000 2.313 165 Y HA 0.572 5.122 4.550 0.000 0.000 0.332 165 Y C 0.561 176.246 175.900 -0.358 0.000 1.071 165 Y CA -0.288 57.438 58.100 -0.623 0.000 1.169 165 Y CB 1.053 38.809 38.460 -1.173 0.000 1.192 165 Y HN 0.557 nan 8.280 nan 0.000 0.487 166 Q N 2.460 122.297 119.800 0.062 0.000 2.331 166 Q HA 0.407 4.747 4.340 0.000 0.000 0.272 166 Q C -1.708 174.474 176.000 0.303 0.000 1.062 166 Q CA -1.230 54.691 55.803 0.196 0.000 0.806 166 Q CB 2.879 31.635 28.738 0.030 0.000 1.312 166 Q HN 0.534 nan 8.270 nan 0.000 0.431 167 L N 4.408 125.808 121.223 0.295 0.000 2.259 167 L HA 0.464 4.804 4.340 0.000 0.000 0.288 167 L C -1.336 175.566 176.870 0.054 0.000 1.051 167 L CA 0.239 55.128 54.840 0.080 0.000 0.824 167 L CB 0.425 42.353 42.059 -0.219 0.000 1.206 167 L HN 0.547 nan 8.230 nan 0.000 0.429 168 I N 6.262 126.866 120.570 0.055 0.000 2.420 168 I HA 0.472 4.642 4.170 0.000 0.000 0.282 168 I C 1.084 177.219 176.117 0.029 0.000 1.019 168 I CA -0.296 61.031 61.300 0.045 0.000 1.130 168 I CB 0.992 39.023 38.000 0.053 0.000 1.262 168 I HN 0.805 nan 8.210 nan 0.000 0.454 169 G N 5.832 114.642 108.800 0.018 0.000 2.629 169 G HA2 -0.319 3.641 3.960 0.000 0.000 0.313 169 G HA3 -0.319 3.641 3.960 0.000 0.000 0.313 169 G C 0.653 175.557 174.900 0.005 0.000 1.217 169 G CA 0.617 45.723 45.100 0.011 0.000 0.994 169 G HN 0.582 nan 8.290 nan 0.000 0.549 170 D N 1.903 122.309 120.400 0.011 0.000 2.277 170 D HA 0.088 4.729 4.640 0.000 0.000 0.208 170 D C 0.355 176.668 176.300 0.022 0.000 0.962 170 D CA 1.173 55.180 54.000 0.011 0.000 0.865 170 D CB 0.008 40.816 40.800 0.014 0.000 0.939 170 D HN 0.405 nan 8.370 nan 0.000 0.510 171 D N -0.109 120.310 120.400 0.032 0.000 2.299 171 D HA 0.246 4.886 4.640 0.000 0.000 0.243 171 D C -0.165 176.184 176.300 0.081 0.000 0.982 171 D CA -0.626 53.405 54.000 0.052 0.000 0.924 171 D CB 2.802 43.629 40.800 0.045 0.000 1.238 171 D HN -0.298 nan 8.370 nan 0.000 0.484 172 V N 1.859 121.845 119.914 0.120 0.000 2.406 172 V HA 0.197 4.317 4.120 0.000 0.000 0.272 172 V C 0.417 176.578 176.094 0.112 0.000 1.043 172 V CA -0.394 62.019 62.300 0.188 0.000 0.915 172 V CB 0.741 32.736 31.823 0.287 0.000 0.988 172 V HN 0.224 nan 8.190 nan 0.000 0.466 173 K N 3.953 124.398 120.400 0.074 0.000 2.185 173 K HA 0.669 4.989 4.320 0.000 0.000 0.269 173 K C -1.101 175.433 176.600 -0.111 0.000 0.987 173 K CA -0.618 55.665 56.287 -0.006 0.000 0.865 173 K CB 2.261 34.759 32.500 -0.003 0.000 1.090 173 K HN 0.448 nan 8.250 nan 0.000 0.450 174 V N 2.847 122.654 119.914 -0.177 0.000 2.459 174 V HA 0.275 4.395 4.120 0.000 0.000 0.295 174 V C -0.076 175.884 176.094 -0.225 0.000 1.029 174 V CA -0.831 61.259 62.300 -0.350 0.000 0.874 174 V CB 1.575 33.154 31.823 -0.407 0.000 0.985 174 V HN 0.714 nan 8.190 nan 0.000 0.438 175 E N 3.328 123.370 120.200 -0.264 0.000 2.207 175 E HA 0.566 4.916 4.350 0.000 0.000 0.270 175 E C -0.743 175.749 176.600 -0.180 0.000 0.927 175 E CA -0.893 55.407 56.400 -0.166 0.000 0.799 175 E CB 2.942 32.561 29.700 -0.135 0.000 1.172 175 E HN 0.535 nan 8.360 nan 0.000 0.404 176 R N 2.951 123.359 120.500 -0.154 0.000 2.480 176 R HA 0.483 4.823 4.340 0.000 0.000 0.306 176 R C -1.459 174.738 176.300 -0.172 0.000 0.958 176 R CA -0.510 55.422 56.100 -0.281 0.000 0.861 176 R CB 0.639 30.774 30.300 -0.275 0.000 1.171 176 R HN 0.443 nan 8.270 nan 0.000 0.445 177 I N 2.682 123.142 120.570 -0.184 0.000 2.499 177 I HA 0.296 4.466 4.170 0.000 0.000 0.288 177 I C -0.429 175.612 176.117 -0.126 0.000 1.048 177 I CA -0.550 60.729 61.300 -0.036 0.000 1.062 177 I CB 2.137 40.242 38.000 0.174 0.000 1.238 177 I HN 0.580 nan 8.210 nan 0.000 0.426 178 E N 4.894 125.051 120.200 -0.073 0.000 2.231 178 E HA 0.378 4.728 4.350 0.000 0.000 0.277 178 E C -1.837 174.751 176.600 -0.019 0.000 0.999 178 E CA -0.687 55.654 56.400 -0.099 0.000 0.827 178 E CB 1.522 31.184 29.700 -0.063 0.000 1.101 178 E HN 0.499 nan 8.360 nan 0.000 0.393 179 Y N 3.519 123.656 120.300 -0.271 0.000 2.346 179 Y HA 0.374 4.924 4.550 0.000 0.000 0.332 179 Y C -1.571 174.271 175.900 -0.097 0.000 0.985 179 Y CA -1.047 56.926 58.100 -0.212 0.000 1.112 179 Y CB 1.052 39.189 38.460 -0.538 0.000 1.170 179 Y HN 0.329 nan 8.280 nan 0.000 0.447 180 K N 6.088 126.283 120.400 -0.343 0.000 2.358 180 K HA 0.329 4.649 4.320 0.000 0.000 0.260 180 K C -0.999 175.302 176.600 -0.498 0.000 0.956 180 K CA -1.096 54.974 56.287 -0.363 0.000 0.834 180 K CB 2.345 34.764 32.500 -0.135 0.000 1.102 180 K HN 0.524 nan 8.250 nan 0.000 0.431 181 K N 2.884 122.974 120.400 -0.516 0.000 2.312 181 K HA 0.092 4.413 4.320 0.000 0.000 0.287 181 K C 0.076 176.600 176.600 -0.127 0.000 1.062 181 K CA -0.093 56.009 56.287 -0.308 0.000 0.934 181 K CB 0.763 33.181 32.500 -0.138 0.000 1.027 181 K HN 0.802 nan 8.250 nan 0.000 0.478 182 S N 0.000 115.677 115.700 -0.038 0.000 2.498 182 S HA 0.000 4.470 4.470 0.000 0.000 0.327 182 S CA 0.000 58.188 58.200 -0.019 0.000 1.107 182 S CB 0.000 63.208 63.200 0.013 0.000 0.593 182 S HN 0.000 nan 8.310 nan 0.000 0.517