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 1snn_1_A DATA FIRST_RESID 2 DATA SEQUENCE NNVEKAIEAL KKGEIILVYD SDEREGETDM VVASQFITPE HIRIMRKDAG DATA SEQUENCE GLICTALHPD ICNKLGIPFM VDILEFASQK FKVLRELYPN DIPYDEKSSF DATA SEQUENCE SITINHRKTF TGITDNDRAF TIKKLAELVK EGRFNDFGKE FRSPGSVTLL DATA SEQUENCE RAAEGLVKNR QGHTEMTVAL AELANLVPIT TICEMMGDDG NAMSKNETKR DATA SEQUENCE YAEKHNLIYL SGEEIINYY 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.481 175.510 -0.048 0.000 1.280 2 N CA 0.000 53.043 53.050 -0.011 0.000 0.885 2 N CB 0.000 38.491 38.487 0.007 0.000 1.341 3 N N 1.823 120.497 118.700 -0.044 0.000 2.205 3 N HA -0.015 4.282 4.740 -0.739 0.000 0.186 3 N C 1.781 177.241 175.510 -0.084 0.000 1.015 3 N CA 0.994 54.019 53.050 -0.042 0.000 0.862 3 N CB -0.221 38.252 38.487 -0.023 0.000 0.986 3 N HN 0.122 nan 8.380 nan 0.000 0.429 4 V N 0.958 120.769 119.914 -0.171 0.000 2.358 4 V HA -0.190 3.487 4.120 -0.739 0.000 0.246 4 V C 1.882 177.792 176.094 -0.306 0.000 1.047 4 V CA 1.560 63.685 62.300 -0.291 0.000 1.035 4 V CB -0.443 31.034 31.823 -0.577 0.000 0.658 4 V HN 0.329 nan 8.190 nan 0.000 0.452 5 E N -0.212 119.809 120.200 -0.297 0.000 2.150 5 E HA -0.192 3.715 4.350 -0.739 0.000 0.193 5 E C 2.293 178.854 176.600 -0.064 0.000 0.985 5 E CA 0.983 57.291 56.400 -0.154 0.000 0.814 5 E CB -0.103 29.559 29.700 -0.064 0.000 0.752 5 E HN 0.547 nan 8.360 nan 0.000 0.466 6 K N 0.321 120.689 120.400 -0.052 0.000 2.097 6 K HA -0.076 3.801 4.320 -0.739 0.000 0.205 6 K C 2.180 178.777 176.600 -0.005 0.000 1.050 6 K CA 1.010 57.288 56.287 -0.016 0.000 0.938 6 K CB -0.073 32.424 32.500 -0.006 0.000 0.718 6 K HN 0.050 nan 8.250 nan 0.000 0.442 7 A N 1.470 124.281 122.820 -0.015 0.000 1.930 7 A HA -0.125 3.752 4.320 -0.739 0.000 0.217 7 A C 2.090 179.682 177.584 0.013 0.000 1.175 7 A CA 1.143 53.185 52.037 0.009 0.000 0.627 7 A CB -0.516 18.488 19.000 0.007 0.000 0.815 7 A HN 0.158 nan 8.150 nan 0.000 0.443 8 I N -0.299 120.267 120.570 -0.006 0.000 2.179 8 I HA -0.229 3.498 4.170 -0.739 0.000 0.242 8 I C 2.431 178.573 176.117 0.041 0.000 1.088 8 I CA 1.283 62.597 61.300 0.023 0.000 1.357 8 I CB -0.300 37.710 38.000 0.016 0.000 1.051 8 I HN 0.284 nan 8.210 nan 0.000 0.409 9 E N 0.855 121.071 120.200 0.027 0.000 2.110 9 E HA -0.200 3.707 4.350 -0.739 0.000 0.193 9 E C 2.296 178.913 176.600 0.028 0.000 0.988 9 E CA 1.439 57.856 56.400 0.029 0.000 0.804 9 E CB -0.346 29.365 29.700 0.018 0.000 0.745 9 E HN 0.512 nan 8.360 nan 0.000 0.458 10 A N 1.126 123.964 122.820 0.029 0.000 1.902 10 A HA -0.124 3.752 4.320 -0.739 0.000 0.217 10 A C 2.398 180.010 177.584 0.046 0.000 1.181 10 A CA 1.034 53.090 52.037 0.032 0.000 0.623 10 A CB -0.687 18.336 19.000 0.038 0.000 0.818 10 A HN 0.188 nan 8.150 nan 0.000 0.443 11 L N -0.709 120.555 121.223 0.069 0.000 2.083 11 L HA -0.201 3.696 4.340 -0.739 0.000 0.209 11 L C 2.438 179.423 176.870 0.191 0.000 1.083 11 L CA 1.671 56.581 54.840 0.117 0.000 0.752 11 L CB -0.435 41.688 42.059 0.107 0.000 0.899 11 L HN 0.370 nan 8.230 nan 0.000 0.433 12 K N 0.204 120.689 120.400 0.142 0.000 2.283 12 K HA -0.141 3.736 4.320 -0.739 0.000 0.202 12 K C 1.586 178.133 176.600 -0.088 0.000 1.048 12 K CA 0.967 57.350 56.287 0.160 0.000 0.948 12 K CB -0.008 32.555 32.500 0.104 0.000 0.742 12 K HN 0.274 nan 8.250 nan 0.000 0.458 13 K N -0.254 120.081 120.400 -0.108 0.000 2.387 13 K HA 0.070 3.946 4.320 -0.739 0.000 0.198 13 K C 0.507 176.949 176.600 -0.264 0.000 1.022 13 K CA 0.348 56.510 56.287 -0.208 0.000 1.128 13 K CB 0.847 33.294 32.500 -0.089 0.000 0.853 13 K HN 0.281 nan 8.250 nan 0.000 0.523 14 G N 2.078 110.742 108.800 -0.227 0.000 2.160 14 G HA2 -0.276 3.241 3.960 -0.739 0.000 0.244 14 G HA3 -0.276 3.241 3.960 -0.739 0.000 0.244 14 G C -0.378 174.596 174.900 0.123 0.000 1.022 14 G CA 0.122 45.205 45.100 -0.029 0.000 0.741 14 G HN 0.386 nan 8.290 nan 0.000 0.508 15 E N -1.045 119.202 120.200 0.079 0.000 2.254 15 E HA 0.681 4.587 4.350 -0.739 0.000 0.261 15 E C 0.487 177.123 176.600 0.060 0.000 1.051 15 E CA -0.935 55.529 56.400 0.108 0.000 0.902 15 E CB 1.385 31.125 29.700 0.067 0.000 1.168 15 E HN 0.290 nan 8.360 nan 0.000 0.423 16 I N 2.528 123.144 120.570 0.076 0.000 2.428 16 I HA 0.310 4.037 4.170 -0.739 0.000 0.296 16 I C 0.051 176.200 176.117 0.054 0.000 0.985 16 I CA -0.410 60.911 61.300 0.036 0.000 1.260 16 I CB 0.706 38.746 38.000 0.066 0.000 1.389 16 I HN 0.389 nan 8.210 nan 0.000 0.484 17 I N 4.072 124.667 120.570 0.042 0.000 2.957 17 I HA 0.581 4.307 4.170 -0.739 0.000 0.310 17 I C -1.406 174.744 176.117 0.056 0.000 1.063 17 I CA -0.989 60.349 61.300 0.063 0.000 1.033 17 I CB 2.136 40.177 38.000 0.070 0.000 1.230 17 I HN 0.341 nan 8.210 nan 0.000 0.447 18 L N 3.904 125.176 121.223 0.082 0.000 2.322 18 L HA 0.666 4.562 4.340 -0.739 0.000 0.281 18 L C -0.890 176.128 176.870 0.246 0.000 1.014 18 L CA -1.026 53.849 54.840 0.058 0.000 0.815 18 L CB 1.925 43.873 42.059 -0.185 0.000 1.247 18 L HN 0.405 nan 8.230 nan 0.000 0.421 19 V N 2.909 122.967 119.914 0.240 0.000 2.483 19 V HA 0.281 3.958 4.120 -0.739 0.000 0.297 19 V C -1.014 175.344 176.094 0.441 0.000 1.027 19 V CA -0.676 61.819 62.300 0.325 0.000 0.855 19 V CB 1.881 33.854 31.823 0.250 0.000 0.995 19 V HN 0.502 nan 8.190 nan 0.000 0.424 20 Y N 4.780 125.274 120.300 0.322 0.000 2.320 20 Y HA 0.380 4.489 4.550 -0.736 0.000 0.334 20 Y C 1.201 177.152 175.900 0.086 0.000 1.055 20 Y CA -0.590 57.672 58.100 0.271 0.000 1.143 20 Y CB 1.418 40.004 38.460 0.211 0.000 1.193 20 Y HN 0.839 nan 8.280 nan 0.000 0.477 21 D N 2.181 122.224 120.400 -0.595 0.000 2.113 21 D HA 0.032 4.229 4.640 -0.739 0.000 0.206 21 D C -0.139 175.858 176.300 -0.504 0.000 0.979 21 D CA 0.975 54.598 54.000 -0.628 0.000 0.862 21 D CB -0.160 40.156 40.800 -0.808 0.000 1.013 21 D HN 0.336 nan 8.370 nan 0.000 0.455 22 S N -1.669 113.636 115.700 -0.659 0.000 2.580 22 S HA 0.200 4.226 4.470 -0.739 0.000 0.281 22 S C -0.804 173.711 174.600 -0.143 0.000 1.129 22 S CA -0.510 57.545 58.200 -0.243 0.000 0.862 22 S CB 1.290 64.411 63.200 -0.132 0.000 1.090 22 S HN -0.015 nan 8.310 nan 0.000 0.451 23 D N 1.947 122.427 120.400 0.133 0.000 2.178 23 D HA -0.021 4.175 4.640 -0.739 0.000 0.201 23 D C 1.041 177.370 176.300 0.048 0.000 0.980 23 D CA 1.275 55.368 54.000 0.154 0.000 0.842 23 D CB 0.109 40.993 40.800 0.141 0.000 0.948 23 D HN 0.622 nan 8.370 nan 0.000 0.472 24 E N -0.421 119.789 120.200 0.017 0.000 2.489 24 E HA 0.117 4.024 4.350 -0.739 0.000 0.193 24 E C 1.159 177.755 176.600 -0.007 0.000 1.057 24 E CA 0.022 56.427 56.400 0.007 0.000 0.866 24 E CB 0.649 30.355 29.700 0.009 0.000 0.916 24 E HN 0.137 nan 8.360 nan 0.000 0.500 25 R N -0.355 120.115 120.500 -0.050 0.000 2.721 25 R HA 0.257 4.153 4.340 -0.739 0.000 0.104 25 R C 0.826 177.058 176.300 -0.114 0.000 1.052 25 R CA -0.288 55.781 56.100 -0.052 0.000 0.852 25 R CB 0.246 30.486 30.300 -0.101 0.000 0.799 25 R HN -0.092 nan 8.270 nan 0.000 0.373 26 E N -0.088 119.959 120.200 -0.256 0.000 2.204 26 E HA 0.033 3.939 4.350 -0.739 0.000 0.194 26 E C 0.428 176.916 176.600 -0.187 0.000 0.989 26 E CA 0.862 57.070 56.400 -0.321 0.000 0.824 26 E CB 0.012 29.452 29.700 -0.434 0.000 0.756 26 E HN 0.831 nan 8.360 nan 0.000 0.477 27 G N 1.794 110.457 108.800 -0.228 0.000 2.198 27 G HA2 -0.308 3.209 3.960 -0.739 0.000 0.260 27 G HA3 -0.308 3.209 3.960 -0.739 0.000 0.260 27 G C -0.276 174.637 174.900 0.021 0.000 1.025 27 G CA 0.515 45.562 45.100 -0.089 0.000 0.769 27 G HN 0.276 nan 8.290 nan 0.000 0.507 28 E N -0.381 119.745 120.200 -0.123 0.000 2.227 28 E HA 0.596 4.502 4.350 -0.739 0.000 0.268 28 E C -0.498 176.181 176.600 0.131 0.000 0.907 28 E CA -0.639 55.781 56.400 0.033 0.000 0.786 28 E CB 1.562 31.238 29.700 -0.040 0.000 1.191 28 E HN 0.104 nan 8.360 nan 0.000 0.411 29 T N 1.886 116.537 114.554 0.162 0.000 2.779 29 T HA 0.322 4.228 4.350 -0.739 0.000 0.280 29 T C -0.962 173.677 174.700 -0.101 0.000 0.987 29 T CA -0.819 61.385 62.100 0.172 0.000 0.966 29 T CB 0.827 69.811 68.868 0.195 0.000 0.933 29 T HN 0.253 nan 8.240 nan 0.000 0.442 30 D N 2.285 122.553 120.400 -0.221 0.000 2.185 30 D HA 0.405 4.602 4.640 -0.739 0.000 0.247 30 D C 0.059 176.272 176.300 -0.145 0.000 1.027 30 D CA -0.486 53.338 54.000 -0.293 0.000 0.861 30 D CB 1.145 41.650 40.800 -0.492 0.000 1.202 30 D HN 0.361 nan 8.370 nan 0.000 0.453 31 M N 1.127 120.643 119.600 -0.140 0.000 2.235 31 M HA 0.365 4.402 4.480 -0.739 0.000 0.351 31 M C -0.662 175.595 176.300 -0.072 0.000 1.178 31 M CA -0.387 54.857 55.300 -0.094 0.000 1.143 31 M CB 1.179 33.720 32.600 -0.100 0.000 1.530 31 M HN 0.006 nan 8.290 nan 0.000 0.461 32 V N 3.332 123.221 119.914 -0.040 0.000 2.760 32 V HA 0.696 4.372 4.120 -0.739 0.000 0.309 32 V C -0.921 175.143 176.094 -0.050 0.000 1.077 32 V CA -0.772 61.507 62.300 -0.036 0.000 0.910 32 V CB 2.252 34.075 31.823 0.000 0.000 1.008 32 V HN 0.675 nan 8.190 nan 0.000 0.424 33 V N 3.027 122.895 119.914 -0.077 0.000 3.049 33 V HA 0.893 4.569 4.120 -0.739 0.000 0.309 33 V C -0.099 175.955 176.094 -0.068 0.000 1.148 33 V CA -0.308 61.921 62.300 -0.119 0.000 0.990 33 V CB 2.376 33.998 31.823 -0.336 0.000 1.039 33 V HN 1.238 nan 8.190 nan 0.000 0.430 34 A N 3.534 126.346 122.820 -0.012 0.000 2.404 34 A HA 0.460 4.336 4.320 -0.739 0.000 0.273 34 A C 1.249 178.783 177.584 -0.083 0.000 1.144 34 A CA 0.633 52.651 52.037 -0.032 0.000 0.806 34 A CB 0.466 19.472 19.000 0.010 0.000 1.080 34 A HN 1.182 nan 8.150 nan 0.000 0.509 35 S N 1.394 117.033 115.700 -0.101 0.000 2.402 35 S HA -0.241 3.785 4.470 -0.739 0.000 0.233 35 S C 2.055 176.583 174.600 -0.120 0.000 1.030 35 S CA 1.817 59.965 58.200 -0.086 0.000 1.003 35 S CB -0.267 62.890 63.200 -0.072 0.000 0.813 35 S HN 0.946 nan 8.310 nan 0.000 0.477 36 Q N -0.032 119.603 119.800 -0.276 0.000 2.437 36 Q HA 0.008 3.904 4.340 -0.739 0.000 0.210 36 Q C 0.835 176.664 176.000 -0.286 0.000 0.972 36 Q CA 1.116 56.701 55.803 -0.363 0.000 0.903 36 Q CB -0.402 27.985 28.738 -0.586 0.000 0.967 36 Q HN 0.638 nan 8.270 nan 0.000 0.486 37 F N 0.301 120.265 119.950 0.022 0.000 2.661 37 F HA 0.381 4.468 4.527 -0.733 0.000 0.306 37 F C 0.747 176.623 175.800 0.126 0.000 1.094 37 F CA -1.126 56.911 58.000 0.062 0.000 1.254 37 F CB 0.838 39.872 39.000 0.056 0.000 1.040 37 F HN 0.000 nan 8.300 nan 0.000 0.562 38 I N 1.799 122.504 120.570 0.225 0.000 2.813 38 I HA 0.039 3.766 4.170 -0.739 0.000 0.287 38 I C 0.619 176.941 176.117 0.341 0.000 1.196 38 I CA 0.553 62.023 61.300 0.283 0.000 1.421 38 I CB 0.772 38.851 38.000 0.133 0.000 1.365 38 I HN 0.134 nan 8.210 nan 0.000 0.591 39 T N 2.772 117.592 114.554 0.443 0.000 2.887 39 T HA 0.483 4.390 4.350 -0.739 0.000 0.292 39 T C -2.256 172.509 174.700 0.107 0.000 1.087 39 T CA -1.543 60.650 62.100 0.155 0.000 1.009 39 T CB 1.694 70.536 68.868 -0.043 0.000 1.203 39 T HN 0.258 nan 8.240 nan 0.000 0.518 40 P HA -0.003 nan 4.420 nan 0.000 0.218 40 P C 1.054 178.366 177.300 0.021 0.000 1.149 40 P CA 0.958 64.090 63.100 0.053 0.000 0.817 40 P CB 0.079 31.803 31.700 0.039 0.000 0.785 41 E N -1.749 118.424 120.200 -0.045 0.000 2.150 41 E HA -0.182 3.724 4.350 -0.739 0.000 0.193 41 E C 1.840 178.406 176.600 -0.056 0.000 0.985 41 E CA 1.199 57.550 56.400 -0.082 0.000 0.814 41 E CB -0.907 28.701 29.700 -0.153 0.000 0.752 41 E HN 0.505 nan 8.360 nan 0.000 0.466 42 H N -0.421 118.667 119.070 0.031 0.000 2.357 42 H HA -0.043 4.072 4.556 -0.734 0.000 0.301 42 H C 1.731 177.070 175.328 0.020 0.000 1.082 42 H CA 1.012 57.077 56.048 0.027 0.000 1.342 42 H CB 0.113 29.900 29.762 0.041 0.000 1.389 42 H HN 0.073 nan 8.280 nan 0.000 0.511 43 I N 0.690 121.353 120.570 0.156 0.000 2.226 43 I HA -0.245 3.482 4.170 -0.739 0.000 0.245 43 I C 2.480 178.630 176.117 0.056 0.000 1.100 43 I CA 1.285 62.640 61.300 0.091 0.000 1.374 43 I CB -0.760 37.289 38.000 0.083 0.000 1.057 43 I HN 0.259 nan 8.210 nan 0.000 0.413 44 R N 0.752 121.279 120.500 0.045 0.000 2.075 44 R HA -0.171 3.726 4.340 -0.739 0.000 0.232 44 R C 2.311 178.622 176.300 0.019 0.000 1.126 44 R CA 1.354 57.469 56.100 0.024 0.000 0.963 44 R CB -0.260 30.048 30.300 0.014 0.000 0.858 44 R HN 0.166 nan 8.270 nan 0.000 0.435 45 I N 0.512 121.097 120.570 0.026 0.000 2.394 45 I HA -0.175 3.552 4.170 -0.739 0.000 0.251 45 I C 1.853 177.969 176.117 -0.002 0.000 1.136 45 I CA 1.402 62.712 61.300 0.016 0.000 1.425 45 I CB 0.008 38.026 38.000 0.031 0.000 1.079 45 I HN 0.273 nan 8.210 nan 0.000 0.425 46 M N 0.026 119.632 119.600 0.010 0.000 2.099 46 M HA -0.176 3.861 4.480 -0.739 0.000 0.262 46 M C 2.289 178.572 176.300 -0.029 0.000 1.067 46 M CA 1.877 57.164 55.300 -0.021 0.000 1.124 46 M CB -0.478 32.120 32.600 -0.003 0.000 1.353 46 M HN 0.232 nan 8.290 nan 0.000 0.410 47 R N 0.442 120.937 120.500 -0.008 0.000 2.115 47 R HA -0.067 3.829 4.340 -0.739 0.000 0.226 47 R C 1.665 177.955 176.300 -0.017 0.000 1.100 47 R CA 1.171 57.265 56.100 -0.011 0.000 0.980 47 R CB -0.343 29.958 30.300 0.002 0.000 0.875 47 R HN 0.302 nan 8.270 nan 0.000 0.445 48 K N 0.210 120.602 120.400 -0.014 0.000 2.098 48 K HA -0.002 3.875 4.320 -0.739 0.000 0.203 48 K C 0.891 177.476 176.600 -0.025 0.000 1.051 48 K CA 1.283 57.564 56.287 -0.011 0.000 0.957 48 K CB 0.235 32.736 32.500 0.003 0.000 0.738 48 K HN 0.119 nan 8.250 nan 0.000 0.447 49 D N -0.587 119.782 120.400 -0.050 0.000 2.392 49 D HA 0.105 4.302 4.640 -0.739 0.000 0.206 49 D C 1.041 177.214 176.300 -0.211 0.000 1.046 49 D CA 0.338 54.273 54.000 -0.108 0.000 0.865 49 D CB 0.718 41.459 40.800 -0.097 0.000 0.969 49 D HN 0.154 nan 8.370 nan 0.000 0.509 50 A N -0.580 122.142 122.820 -0.163 0.000 2.121 50 A HA 0.565 4.441 4.320 -0.739 0.000 0.215 50 A C 1.819 179.339 177.584 -0.106 0.000 1.861 50 A CA 1.131 53.065 52.037 -0.171 0.000 0.850 50 A CB -0.137 18.769 19.000 -0.157 0.000 1.346 50 A HN 0.191 nan 8.150 nan 0.000 0.597 51 G N -2.001 106.756 108.800 -0.073 0.000 2.213 51 G HA2 0.021 3.537 3.960 -0.739 0.000 0.226 51 G HA3 0.021 3.537 3.960 -0.739 0.000 0.226 51 G C 0.989 175.868 174.900 -0.035 0.000 0.992 51 G CA 0.597 45.669 45.100 -0.047 0.000 0.632 51 G HN 1.431 nan 8.290 nan 0.000 0.511 52 G N -0.298 108.476 108.800 -0.044 0.000 2.546 52 G HA2 0.604 4.121 3.960 -0.739 0.000 0.239 52 G HA3 0.604 4.121 3.960 -0.739 0.000 0.239 52 G C 0.482 175.377 174.900 -0.008 0.000 1.476 52 G CA -0.558 44.526 45.100 -0.028 0.000 1.064 52 G HN 0.664 nan 8.290 nan 0.000 0.561 53 L N -0.062 121.169 121.223 0.013 0.000 2.436 53 L HA 0.326 4.223 4.340 -0.739 0.000 0.265 53 L C -0.105 176.778 176.870 0.023 0.000 1.168 53 L CA -0.122 54.742 54.840 0.039 0.000 0.815 53 L CB 1.028 43.147 42.059 0.101 0.000 1.109 53 L HN 0.235 nan 8.230 nan 0.000 0.462 54 I N 1.913 122.502 120.570 0.031 0.000 2.306 54 I HA 0.236 3.963 4.170 -0.739 0.000 0.288 54 I C -0.501 175.642 176.117 0.044 0.000 1.036 54 I CA -0.138 61.176 61.300 0.024 0.000 1.221 54 I CB 0.906 38.922 38.000 0.027 0.000 1.385 54 I HN 0.564 nan 8.210 nan 0.000 0.472 55 C N 3.586 122.908 119.300 0.035 0.000 2.529 55 C HA 0.627 4.644 4.460 -0.739 0.000 0.329 55 C C 0.452 175.456 174.990 0.023 0.000 1.194 55 C CA -0.446 58.603 59.018 0.052 0.000 1.779 55 C CB 1.931 29.711 27.740 0.067 0.000 2.322 55 C HN 0.616 nan 8.230 nan 0.000 0.500 56 T N 2.125 116.695 114.554 0.026 0.000 2.791 56 T HA 0.600 4.506 4.350 -0.739 0.000 0.288 56 T C -0.099 174.594 174.700 -0.011 0.000 0.999 56 T CA 0.000 62.101 62.100 0.001 0.000 0.952 56 T CB 1.099 69.968 68.868 0.001 0.000 0.938 56 T HN 0.898 nan 8.240 nan 0.000 0.444 57 A N 3.871 126.678 122.820 -0.022 0.000 2.328 57 A HA 0.741 4.617 4.320 -0.739 0.000 0.284 57 A C -0.763 176.797 177.584 -0.040 0.000 1.160 57 A CA -0.459 51.559 52.037 -0.031 0.000 0.818 57 A CB 0.085 19.067 19.000 -0.031 0.000 1.087 57 A HN 0.648 nan 8.150 nan 0.000 0.504 58 L N 2.596 123.788 121.223 -0.051 0.000 2.365 58 L HA 0.326 4.223 4.340 -0.739 0.000 0.273 58 L C 0.517 177.372 176.870 -0.024 0.000 1.000 58 L CA -0.455 54.359 54.840 -0.043 0.000 0.819 58 L CB 1.392 43.404 42.059 -0.078 0.000 1.284 58 L HN 0.801 nan 8.230 nan 0.000 0.418 59 H N 5.492 124.521 119.070 -0.068 0.000 3.001 59 H HA 0.036 4.547 4.556 -0.074 0.000 0.334 59 H C -1.669 173.616 175.328 -0.072 0.000 1.034 59 H CA -0.927 55.088 56.048 -0.056 0.000 1.420 59 H CB 1.388 31.128 29.762 -0.036 0.000 1.405 59 H HN 0.411 nan 8.280 nan 0.000 0.593 60 P HA -0.166 nan 4.420 nan 0.000 0.219 60 P C 0.829 178.193 177.300 0.107 0.000 1.146 60 P CA 1.081 64.190 63.100 0.013 0.000 0.808 60 P CB 0.502 32.179 31.700 -0.038 0.000 0.779 61 D N 0.090 120.696 120.400 0.342 0.000 2.097 61 D HA -0.105 4.091 4.640 -0.739 0.000 0.195 61 D C 2.160 178.429 176.300 -0.051 0.000 0.989 61 D CA 0.955 54.993 54.000 0.063 0.000 0.827 61 D CB -0.733 40.004 40.800 -0.105 0.000 0.966 61 D HN 0.234 nan 8.370 nan 0.000 0.456 62 I N 0.376 120.943 120.570 -0.005 0.000 2.226 62 I HA -0.281 3.445 4.170 -0.739 0.000 0.245 62 I C 2.470 178.529 176.117 -0.097 0.000 1.100 62 I CA 0.618 61.905 61.300 -0.022 0.000 1.374 62 I CB -0.251 37.764 38.000 0.026 0.000 1.057 62 I HN 0.069 nan 8.210 nan 0.000 0.413 63 C N 0.956 120.197 119.300 -0.098 0.000 2.413 63 C HA -0.148 3.869 4.460 -0.739 0.000 0.277 63 C C 2.634 177.535 174.990 -0.149 0.000 1.265 63 C CA 0.944 59.871 59.018 -0.151 0.000 1.752 63 C CB -1.428 26.204 27.740 -0.180 0.000 1.998 63 C HN 0.557 nan 8.230 nan 0.000 0.489 64 N N 0.822 119.444 118.700 -0.130 0.000 2.216 64 N HA -0.075 4.221 4.740 -0.739 0.000 0.183 64 N C 1.694 177.099 175.510 -0.176 0.000 1.017 64 N CA 0.999 53.973 53.050 -0.127 0.000 0.861 64 N CB -0.358 38.070 38.487 -0.098 0.000 0.986 64 N HN 0.596 nan 8.380 nan 0.000 0.428 65 K N 0.482 120.719 120.400 -0.271 0.000 2.148 65 K HA 0.068 3.944 4.320 -0.739 0.000 0.204 65 K C 1.686 178.114 176.600 -0.286 0.000 1.050 65 K CA 0.620 56.641 56.287 -0.444 0.000 0.942 65 K CB 0.061 31.955 32.500 -1.010 0.000 0.724 65 K HN 0.150 nan 8.250 nan 0.000 0.446 66 L N -0.766 120.344 121.223 -0.188 0.000 2.529 66 L HA 0.129 4.025 4.340 -0.739 0.000 0.223 66 L C 0.986 177.826 176.870 -0.050 0.000 1.113 66 L CA 0.281 55.046 54.840 -0.125 0.000 0.861 66 L CB 0.216 42.051 42.059 -0.374 0.000 1.012 66 L HN 0.380 nan 8.230 nan 0.000 0.461 67 G N 1.369 110.123 108.800 -0.076 0.000 2.160 67 G HA2 -0.274 3.243 3.960 -0.739 0.000 0.244 67 G HA3 -0.274 3.243 3.960 -0.739 0.000 0.244 67 G C 0.095 174.979 174.900 -0.027 0.000 1.022 67 G CA -0.238 44.838 45.100 -0.040 0.000 0.741 67 G HN 0.277 nan 8.290 nan 0.000 0.508 68 I N 2.636 123.166 120.570 -0.066 0.000 2.337 68 I HA 0.301 4.027 4.170 -0.739 0.000 0.291 68 I C -1.117 174.924 176.117 -0.128 0.000 1.046 68 I CA -1.943 59.322 61.300 -0.059 0.000 1.324 68 I CB 1.176 39.125 38.000 -0.086 0.000 1.409 68 I HN 0.032 nan 8.210 nan 0.000 0.494 69 P HA 0.314 nan 4.420 nan 0.000 0.284 69 P C -0.776 176.448 177.300 -0.127 0.000 1.287 69 P CA -0.570 62.470 63.100 -0.101 0.000 0.824 69 P CB 0.895 32.598 31.700 0.006 0.000 1.180 70 F N 0.211 120.186 119.950 0.041 0.000 2.459 70 F HA 0.091 4.165 4.527 -0.754 0.000 0.346 70 F C 2.309 178.152 175.800 0.072 0.000 1.128 70 F CA -0.425 57.609 58.000 0.057 0.000 1.268 70 F CB 0.559 39.589 39.000 0.049 0.000 1.161 70 F HN 0.228 nan 8.300 nan 0.000 0.583 71 M N 3.305 123.080 119.600 0.291 0.000 2.159 71 M HA -0.121 3.916 4.480 -0.739 0.000 0.263 71 M C 1.926 178.330 176.300 0.174 0.000 1.063 71 M CA 1.861 57.273 55.300 0.188 0.000 1.110 71 M CB -0.614 32.077 32.600 0.152 0.000 1.374 71 M HN 0.494 nan 8.290 nan 0.000 0.411 72 V N -2.273 117.751 119.914 0.184 0.000 2.594 72 V HA -0.199 3.477 4.120 -0.739 0.000 0.253 72 V C 1.661 177.874 176.094 0.198 0.000 1.069 72 V CA 2.235 64.617 62.300 0.137 0.000 1.082 72 V CB -1.373 30.471 31.823 0.035 0.000 0.680 72 V HN 0.345 nan 8.190 nan 0.000 0.469 73 D N 0.506 121.036 120.400 0.218 0.000 2.183 73 D HA 0.042 4.238 4.640 -0.739 0.000 0.203 73 D C 2.129 178.554 176.300 0.209 0.000 0.969 73 D CA 1.502 55.631 54.000 0.213 0.000 0.842 73 D CB -0.066 40.862 40.800 0.213 0.000 0.957 73 D HN 0.516 nan 8.370 nan 0.000 0.484 74 I N 0.597 121.276 120.570 0.183 0.000 2.252 74 I HA -0.214 3.513 4.170 -0.739 0.000 0.245 74 I C 2.310 178.555 176.117 0.214 0.000 1.102 74 I CA 0.688 62.096 61.300 0.179 0.000 1.385 74 I CB -0.058 38.018 38.000 0.126 0.000 1.064 74 I HN -0.033 nan 8.210 nan 0.000 0.414 75 L N 0.188 121.516 121.223 0.176 0.000 2.056 75 L HA -0.206 3.691 4.340 -0.739 0.000 0.207 75 L C 2.568 179.551 176.870 0.188 0.000 1.078 75 L CA 1.334 56.271 54.840 0.162 0.000 0.749 75 L CB -0.658 41.477 42.059 0.126 0.000 0.901 75 L HN 0.308 nan 8.230 nan 0.000 0.433 76 E N 0.451 120.779 120.200 0.213 0.000 2.038 76 E HA -0.293 3.613 4.350 -0.739 0.000 0.195 76 E C 2.173 178.871 176.600 0.163 0.000 1.000 76 E CA 1.610 58.119 56.400 0.182 0.000 0.803 76 E CB -0.168 29.646 29.700 0.191 0.000 0.750 76 E HN 0.357 nan 8.360 nan 0.000 0.448 77 F N 0.899 120.900 119.950 0.085 0.000 2.134 77 F HA -0.079 4.005 4.527 -0.738 0.000 0.299 77 F C 2.007 177.858 175.800 0.085 0.000 1.097 77 F CA 1.573 59.615 58.000 0.071 0.000 1.264 77 F CB -0.316 38.725 39.000 0.069 0.000 1.001 77 F HN 0.090 nan 8.300 nan 0.000 0.479 78 A N -0.492 122.441 122.820 0.188 0.000 2.168 78 A HA -0.068 3.808 4.320 -0.739 0.000 0.215 78 A C 2.207 179.872 177.584 0.135 0.000 1.152 78 A CA 1.193 53.336 52.037 0.176 0.000 0.716 78 A CB -1.233 17.959 19.000 0.320 0.000 0.794 78 A HN 0.493 nan 8.150 nan 0.000 0.465 79 S N -0.243 115.499 115.700 0.070 0.000 2.474 79 S HA -0.222 3.805 4.470 -0.739 0.000 0.235 79 S C 1.690 176.261 174.600 -0.047 0.000 0.997 79 S CA 1.171 59.405 58.200 0.056 0.000 0.949 79 S CB -0.501 62.727 63.200 0.046 0.000 0.766 79 S HN 0.706 nan 8.310 nan 0.000 0.517 80 Q N 0.942 120.646 119.800 -0.160 0.000 2.170 80 Q HA -0.067 3.829 4.340 -0.739 0.000 0.203 80 Q C 2.192 178.062 176.000 -0.217 0.000 0.976 80 Q CA 1.532 57.206 55.803 -0.215 0.000 0.858 80 Q CB -0.170 28.356 28.738 -0.354 0.000 0.907 80 Q HN 0.751 nan 8.270 nan 0.000 0.433 81 K N -0.237 120.005 120.400 -0.263 0.000 2.287 81 K HA 0.060 3.937 4.320 -0.739 0.000 0.199 81 K C -0.360 175.903 176.600 -0.562 0.000 1.061 81 K CA 0.100 56.109 56.287 -0.464 0.000 0.976 81 K CB 0.554 32.645 32.500 -0.683 0.000 0.898 81 K HN -0.049 nan 8.250 nan 0.000 0.492 82 F N 2.171 122.097 119.950 -0.039 0.000 2.311 82 F HA 0.358 4.441 4.527 -0.739 0.000 0.371 82 F C 0.657 176.447 175.800 -0.018 0.000 1.083 82 F CA -0.849 57.140 58.000 -0.019 0.000 1.113 82 F CB 1.578 40.575 39.000 -0.006 0.000 1.349 82 F HN -0.157 nan 8.300 nan 0.000 0.470 83 K N 0.867 121.319 120.400 0.087 0.000 2.160 83 K HA -0.158 3.719 4.320 -0.739 0.000 0.206 83 K C 2.089 178.731 176.600 0.071 0.000 1.047 83 K CA 1.128 57.446 56.287 0.051 0.000 0.930 83 K CB -0.092 32.419 32.500 0.018 0.000 0.720 83 K HN 0.527 nan 8.250 nan 0.000 0.450 84 V N 1.913 121.884 119.914 0.096 0.000 2.469 84 V HA -0.228 3.448 4.120 -0.739 0.000 0.251 84 V C 1.847 177.984 176.094 0.073 0.000 1.064 84 V CA 1.516 63.860 62.300 0.073 0.000 1.066 84 V CB -0.259 31.604 31.823 0.066 0.000 0.667 84 V HN 0.289 nan 8.190 nan 0.000 0.461 85 L N -0.408 120.873 121.223 0.097 0.000 2.079 85 L HA -0.188 3.709 4.340 -0.739 0.000 0.210 85 L C 2.724 179.657 176.870 0.104 0.000 1.081 85 L CA 1.959 56.856 54.840 0.096 0.000 0.752 85 L CB -0.764 41.367 42.059 0.119 0.000 0.896 85 L HN 0.289 nan 8.230 nan 0.000 0.433 86 R N 1.060 121.609 120.500 0.083 0.000 2.083 86 R HA -0.202 3.694 4.340 -0.739 0.000 0.237 86 R C 1.982 178.332 176.300 0.084 0.000 1.137 86 R CA 1.636 57.776 56.100 0.066 0.000 0.951 86 R CB -0.330 29.984 30.300 0.022 0.000 0.851 86 R HN 0.239 nan 8.270 nan 0.000 0.434 87 E N -0.515 119.725 120.200 0.066 0.000 2.409 87 E HA -0.049 3.858 4.350 -0.739 0.000 0.198 87 E C 0.898 177.543 176.600 0.075 0.000 1.024 87 E CA 0.688 57.125 56.400 0.062 0.000 0.861 87 E CB 0.072 29.797 29.700 0.042 0.000 0.788 87 E HN 0.341 nan 8.360 nan 0.000 0.521 88 L N -0.090 121.186 121.223 0.088 0.000 2.700 88 L HA 0.156 4.053 4.340 -0.739 0.000 0.234 88 L C 0.055 176.978 176.870 0.088 0.000 1.156 88 L CA -0.563 54.319 54.840 0.069 0.000 0.946 88 L CB 0.021 42.106 42.059 0.044 0.000 1.216 88 L HN 0.122 nan 8.230 nan 0.000 0.493 89 Y N 3.302 123.608 120.300 0.010 0.000 2.717 89 Y HA 0.004 4.111 4.550 -0.739 0.000 0.330 89 Y C -1.526 174.374 175.900 0.001 0.000 1.217 89 Y CA -1.859 56.246 58.100 0.008 0.000 1.506 89 Y CB 0.499 38.962 38.460 0.005 0.000 1.268 89 Y HN -0.004 nan 8.280 nan 0.000 0.561 90 P HA 0.046 nan 4.420 nan 0.000 0.246 90 P C 0.024 177.092 177.300 -0.386 0.000 1.686 90 P CA 0.297 63.166 63.100 -0.386 0.000 0.867 90 P CB -0.264 31.226 31.700 -0.351 0.000 1.733 91 N N 1.705 120.283 118.700 -0.203 0.000 2.626 91 N HA -0.117 4.180 4.740 -0.739 0.000 0.193 91 N C 0.277 175.773 175.510 -0.024 0.000 1.213 91 N CA 0.655 53.718 53.050 0.022 0.000 0.914 91 N CB -0.217 38.448 38.487 0.296 0.000 0.994 91 N HN 0.128 nan 8.380 nan 0.000 0.447 92 D N -0.862 119.493 120.400 -0.075 0.000 2.620 92 D HA 0.003 4.200 4.640 -0.739 0.000 0.260 92 D C 0.268 176.508 176.300 -0.100 0.000 1.367 92 D CA -0.526 53.436 54.000 -0.064 0.000 0.805 92 D CB -1.298 39.486 40.800 -0.027 0.000 1.096 92 D HN 0.400 nan 8.370 nan 0.000 0.488 93 I N -1.271 119.200 120.570 -0.166 0.000 2.845 93 I HA 0.124 3.850 4.170 -0.739 0.000 0.290 93 I C -1.481 174.486 176.117 -0.249 0.000 1.202 93 I CA -1.142 60.014 61.300 -0.239 0.000 1.406 93 I CB 0.313 38.080 38.000 -0.388 0.000 1.383 93 I HN -0.314 nan 8.210 nan 0.000 0.549 94 P HA -0.140 nan 4.420 nan 0.000 0.225 94 P C 0.493 177.790 177.300 -0.006 0.000 1.148 94 P CA 1.441 64.516 63.100 -0.041 0.000 0.779 94 P CB -0.188 31.547 31.700 0.058 0.000 0.780 95 Y N -4.380 115.898 120.300 -0.038 0.000 2.527 95 Y HA 0.589 4.692 4.550 -0.746 0.000 0.247 95 Y C -0.079 175.786 175.900 -0.058 0.000 1.138 95 Y CA -0.754 57.319 58.100 -0.046 0.000 1.228 95 Y CB 0.373 38.804 38.460 -0.049 0.000 1.252 95 Y HN -0.257 nan 8.280 nan 0.000 0.531 96 D N -0.187 119.978 120.400 -0.392 0.000 2.725 96 D HA 0.128 4.324 4.640 -0.739 0.000 0.292 96 D C -0.010 176.133 176.300 -0.262 0.000 1.288 96 D CA -0.236 53.615 54.000 -0.248 0.000 0.784 96 D CB 1.778 42.452 40.800 -0.210 0.000 1.308 96 D HN -0.028 nan 8.370 nan 0.000 0.429 97 E N 0.291 120.383 120.200 -0.180 0.000 2.072 97 E HA 0.043 3.949 4.350 -0.739 0.000 0.190 97 E C -0.021 176.457 176.600 -0.203 0.000 0.982 97 E CA 1.393 57.697 56.400 -0.160 0.000 0.803 97 E CB 0.241 29.871 29.700 -0.117 0.000 0.755 97 E HN 0.175 nan 8.360 nan 0.000 0.453 98 K N -0.732 119.530 120.400 -0.231 0.000 2.443 98 K HA 0.461 4.338 4.320 -0.739 0.000 0.251 98 K C -0.685 175.763 176.600 -0.252 0.000 0.972 98 K CA -0.681 55.447 56.287 -0.265 0.000 0.833 98 K CB 2.316 34.618 32.500 -0.331 0.000 1.317 98 K HN -0.099 nan 8.250 nan 0.000 0.441 99 S N -0.099 115.472 115.700 -0.217 0.000 2.632 99 S HA 0.110 4.136 4.470 -0.739 0.000 0.271 99 S C 0.778 175.332 174.600 -0.077 0.000 1.260 99 S CA -0.378 57.743 58.200 -0.130 0.000 1.010 99 S CB 0.727 63.926 63.200 -0.003 0.000 0.965 99 S HN 0.652 nan 8.310 nan 0.000 0.534 100 S N 2.514 118.176 115.700 -0.062 0.000 2.556 100 S HA 0.296 4.323 4.470 -0.739 0.000 0.216 100 S C 0.114 174.819 174.600 0.174 0.000 0.970 100 S CA -0.429 57.840 58.200 0.115 0.000 0.912 100 S CB -0.456 62.755 63.200 0.017 0.000 0.790 100 S HN 0.527 nan 8.310 nan 0.000 0.504 101 F N 2.976 123.027 119.950 0.168 0.000 2.608 101 F HA 0.434 4.522 4.527 -0.732 0.000 0.380 101 F C 1.197 177.087 175.800 0.150 0.000 1.083 101 F CA -0.135 57.941 58.000 0.125 0.000 1.266 101 F CB 0.531 39.579 39.000 0.080 0.000 1.076 101 F HN 0.214 nan 8.300 nan 0.000 0.574 102 S N 3.309 119.202 115.700 0.322 0.000 3.137 102 S HA 0.725 4.751 4.470 -0.739 0.000 0.292 102 S C -0.146 174.526 174.600 0.121 0.000 1.041 102 S CA -0.801 57.491 58.200 0.154 0.000 0.956 102 S CB 0.255 63.469 63.200 0.024 0.000 1.360 102 S HN 0.428 nan 8.310 nan 0.000 0.690 103 I N 1.214 121.828 120.570 0.073 0.000 3.138 103 I HA 0.525 4.251 4.170 -0.739 0.000 0.288 103 I C 0.164 176.315 176.117 0.056 0.000 1.148 103 I CA -0.544 60.791 61.300 0.057 0.000 1.315 103 I CB 0.614 38.650 38.000 0.060 0.000 1.426 103 I HN 0.611 nan 8.210 nan 0.000 0.615 104 T N 2.243 116.818 114.554 0.035 0.000 2.888 104 T HA 0.786 4.693 4.350 -0.739 0.000 0.284 104 T C -0.351 174.376 174.700 0.045 0.000 1.017 104 T CA -0.729 61.394 62.100 0.038 0.000 1.022 104 T CB 1.737 70.612 68.868 0.011 0.000 1.013 104 T HN 0.764 nan 8.240 nan 0.000 0.465 105 I N -0.907 119.705 120.570 0.071 0.000 3.191 105 I HA 0.764 4.491 4.170 -0.739 0.000 0.313 105 I C -1.557 174.652 176.117 0.153 0.000 1.193 105 I CA -1.303 60.057 61.300 0.100 0.000 0.968 105 I CB 2.613 40.682 38.000 0.116 0.000 1.262 105 I HN 0.450 nan 8.210 nan 0.000 0.456 106 N N 0.610 119.427 118.700 0.195 0.000 2.264 106 N HA 0.342 4.639 4.740 -0.739 0.000 0.288 106 N C -1.528 174.134 175.510 0.254 0.000 1.094 106 N CA -0.593 52.586 53.050 0.216 0.000 0.817 106 N CB 1.860 40.418 38.487 0.119 0.000 1.604 106 N HN 0.793 nan 8.380 nan 0.000 0.473 107 H N 0.703 119.872 119.070 0.165 0.000 2.815 107 H HA 0.150 4.261 4.556 -0.741 0.000 0.350 107 H C 1.177 176.456 175.328 -0.083 0.000 1.080 107 H CA 0.443 56.361 56.048 -0.218 0.000 1.433 107 H CB 0.941 30.597 29.762 -0.177 0.000 1.432 107 H HN 0.406 nan 8.280 nan 0.000 0.592 108 R N 2.704 122.969 120.500 -0.390 0.000 2.241 108 R HA -0.097 3.799 4.340 -0.739 0.000 0.224 108 R C 1.155 177.518 176.300 0.105 0.000 1.101 108 R CA 1.230 57.263 56.100 -0.112 0.000 0.995 108 R CB 0.115 30.291 30.300 -0.206 0.000 0.870 108 R HN 0.620 nan 8.270 nan 0.000 0.463 109 K N 0.340 120.977 120.400 0.394 0.000 2.444 109 K HA 0.008 3.884 4.320 -0.739 0.000 0.193 109 K C 0.554 177.210 176.600 0.094 0.000 1.024 109 K CA 0.413 56.843 56.287 0.238 0.000 1.077 109 K CB 0.495 33.145 32.500 0.248 0.000 0.833 109 K HN 0.203 nan 8.250 nan 0.000 0.517 110 T N -2.135 112.519 114.554 0.166 0.000 2.874 110 T HA 0.158 4.064 4.350 -0.739 0.000 0.281 110 T C 0.543 175.349 174.700 0.176 0.000 0.994 110 T CA -0.838 61.331 62.100 0.116 0.000 1.015 110 T CB 0.891 69.860 68.868 0.168 0.000 1.028 110 T HN -0.060 nan 8.240 nan 0.000 0.523 111 F N 1.348 121.289 119.950 -0.014 0.000 2.258 111 F HA 0.139 4.223 4.527 -0.739 0.000 0.262 111 F C 2.618 178.420 175.800 0.004 0.000 1.124 111 F CA 1.576 59.569 58.000 -0.012 0.000 1.069 111 F CB -0.917 38.068 39.000 -0.025 0.000 1.081 111 F HN 0.746 nan 8.300 nan 0.000 0.555 112 T N -2.113 112.218 114.554 -0.372 0.000 3.054 112 T HA 0.299 4.205 4.350 -0.739 0.000 0.259 112 T C 1.746 176.361 174.700 -0.142 0.000 1.092 112 T CA 0.874 62.723 62.100 -0.418 0.000 1.121 112 T CB -0.317 68.297 68.868 -0.423 0.000 0.912 112 T HN 0.934 nan 8.240 nan 0.000 0.489 113 G N 1.005 109.787 108.800 -0.030 0.000 2.253 113 G HA2 -0.278 3.239 3.960 -0.739 0.000 0.251 113 G HA3 -0.278 3.239 3.960 -0.739 0.000 0.251 113 G C 0.630 175.554 174.900 0.040 0.000 0.998 113 G CA 0.347 45.469 45.100 0.036 0.000 0.621 113 G HN 0.574 nan 8.290 nan 0.000 0.524 114 I N 2.487 123.060 120.570 0.005 0.000 3.228 114 I HA 0.260 3.986 4.170 -0.739 0.000 0.279 114 I C 1.970 178.102 176.117 0.026 0.000 1.221 114 I CA 1.583 62.891 61.300 0.013 0.000 1.458 114 I CB -0.269 37.724 38.000 -0.013 0.000 1.105 114 I HN 0.472 nan 8.210 nan 0.000 0.445 115 T N -1.592 112.980 114.554 0.030 0.000 2.795 115 T HA -0.024 3.883 4.350 -0.739 0.000 0.314 115 T C 1.052 175.782 174.700 0.051 0.000 1.069 115 T CA -0.025 62.097 62.100 0.037 0.000 1.071 115 T CB 0.401 69.293 68.868 0.041 0.000 0.988 115 T HN 0.186 nan 8.240 nan 0.000 0.543 116 D N 1.027 121.454 120.400 0.046 0.000 2.117 116 D HA -0.109 4.088 4.640 -0.739 0.000 0.197 116 D C 1.970 178.313 176.300 0.072 0.000 0.987 116 D CA 1.085 55.118 54.000 0.056 0.000 0.829 116 D CB -0.335 40.490 40.800 0.042 0.000 0.961 116 D HN 0.519 nan 8.370 nan 0.000 0.460 117 N N 1.051 119.787 118.700 0.059 0.000 2.120 117 N HA -0.120 4.176 4.740 -0.739 0.000 0.188 117 N C 1.321 176.892 175.510 0.101 0.000 1.024 117 N CA 0.923 54.011 53.050 0.063 0.000 0.852 117 N CB -0.291 38.209 38.487 0.021 0.000 1.003 117 N HN 0.187 nan 8.380 nan 0.000 0.424 118 D N 0.636 121.091 120.400 0.091 0.000 2.097 118 D HA -0.041 4.155 4.640 -0.739 0.000 0.197 118 D C 2.075 178.492 176.300 0.194 0.000 0.984 118 D CA 0.821 54.901 54.000 0.135 0.000 0.826 118 D CB -0.127 40.734 40.800 0.102 0.000 0.973 118 D HN 0.232 nan 8.370 nan 0.000 0.460 119 R N 0.531 121.118 120.500 0.144 0.000 2.096 119 R HA 0.005 3.902 4.340 -0.739 0.000 0.235 119 R C 2.230 178.626 176.300 0.159 0.000 1.127 119 R CA 1.132 57.318 56.100 0.144 0.000 0.968 119 R CB -0.236 30.125 30.300 0.102 0.000 0.861 119 R HN 0.093 nan 8.270 nan 0.000 0.440 120 A N 0.701 123.615 122.820 0.158 0.000 1.930 120 A HA -0.182 3.695 4.320 -0.739 0.000 0.217 120 A C 1.922 179.618 177.584 0.186 0.000 1.175 120 A CA 0.988 53.120 52.037 0.159 0.000 0.627 120 A CB -0.555 18.535 19.000 0.150 0.000 0.815 120 A HN 0.343 nan 8.150 nan 0.000 0.443 121 F N 1.241 121.224 119.950 0.056 0.000 2.102 121 F HA -0.137 3.949 4.527 -0.736 0.000 0.298 121 F C 2.505 178.346 175.800 0.068 0.000 1.105 121 F CA 2.261 60.273 58.000 0.021 0.000 1.239 121 F CB -0.670 38.314 39.000 -0.028 0.000 0.991 121 F HN 0.198 nan 8.300 nan 0.000 0.474 122 T N 1.373 116.067 114.554 0.233 0.000 2.684 122 T HA -0.208 3.698 4.350 -0.739 0.000 0.267 122 T C 2.100 176.963 174.700 0.271 0.000 1.036 122 T CA 2.171 64.459 62.100 0.314 0.000 1.148 122 T CB -0.492 68.593 68.868 0.362 0.000 0.863 122 T HN 0.252 nan 8.240 nan 0.000 0.436 123 I N 0.527 121.190 120.570 0.155 0.000 2.202 123 I HA -0.130 3.597 4.170 -0.739 0.000 0.242 123 I C 2.602 178.741 176.117 0.037 0.000 1.091 123 I CA 1.251 62.603 61.300 0.087 0.000 1.368 123 I CB -0.262 37.778 38.000 0.067 0.000 1.058 123 I HN 0.149 nan 8.210 nan 0.000 0.410 124 K N 0.951 121.357 120.400 0.010 0.000 2.057 124 K HA -0.177 3.700 4.320 -0.739 0.000 0.207 124 K C 2.130 178.686 176.600 -0.073 0.000 1.049 124 K CA 1.178 57.445 56.287 -0.033 0.000 0.931 124 K CB 0.144 32.633 32.500 -0.018 0.000 0.714 124 K HN 0.046 nan 8.250 nan 0.000 0.440 125 K N 0.796 121.112 120.400 -0.140 0.000 2.148 125 K HA -0.141 3.736 4.320 -0.739 0.000 0.204 125 K C 2.076 178.799 176.600 0.205 0.000 1.050 125 K CA 0.708 56.938 56.287 -0.095 0.000 0.942 125 K CB -0.322 31.956 32.500 -0.369 0.000 0.724 125 K HN 0.181 nan 8.250 nan 0.000 0.446 126 L N 1.087 122.470 121.223 0.266 0.000 2.027 126 L HA -0.054 3.843 4.340 -0.739 0.000 0.206 126 L C 2.185 179.022 176.870 -0.055 0.000 1.074 126 L CA 1.880 56.752 54.840 0.053 0.000 0.745 126 L CB -0.772 41.183 42.059 -0.173 0.000 0.898 126 L HN 0.113 nan 8.230 nan 0.000 0.433 127 A N -0.747 122.036 122.820 -0.061 0.000 1.933 127 A HA -0.218 3.659 4.320 -0.739 0.000 0.218 127 A C 2.154 179.672 177.584 -0.109 0.000 1.175 127 A CA 1.859 53.834 52.037 -0.104 0.000 0.628 127 A CB -0.613 18.316 19.000 -0.118 0.000 0.814 127 A HN 0.640 nan 8.150 nan 0.000 0.444 128 E N -0.549 119.603 120.200 -0.079 0.000 2.072 128 E HA -0.130 3.776 4.350 -0.739 0.000 0.191 128 E C 2.037 178.581 176.600 -0.093 0.000 0.985 128 E CA 1.018 57.371 56.400 -0.078 0.000 0.801 128 E CB -0.281 29.384 29.700 -0.058 0.000 0.750 128 E HN 0.657 nan 8.360 nan 0.000 0.452 129 L N 0.958 122.142 121.223 -0.066 0.000 2.042 129 L HA -0.191 3.706 4.340 -0.739 0.000 0.210 129 L C 2.292 178.973 176.870 -0.314 0.000 1.076 129 L CA 1.078 55.853 54.840 -0.108 0.000 0.749 129 L CB -0.078 42.000 42.059 0.031 0.000 0.893 129 L HN -0.025 nan 8.230 nan 0.000 0.432 130 V N 0.116 119.836 119.914 -0.324 0.000 2.307 130 V HA -0.304 3.373 4.120 -0.739 0.000 0.245 130 V C 2.587 178.485 176.094 -0.326 0.000 1.045 130 V CA 2.184 64.212 62.300 -0.453 0.000 1.024 130 V CB -0.655 31.028 31.823 -0.234 0.000 0.651 130 V HN 0.482 nan 8.190 nan 0.000 0.449 131 K N 0.132 120.417 120.400 -0.193 0.000 2.103 131 K HA -0.226 3.651 4.320 -0.739 0.000 0.207 131 K C 1.815 178.343 176.600 -0.120 0.000 1.048 131 K CA 1.869 58.080 56.287 -0.128 0.000 0.930 131 K CB -0.082 32.356 32.500 -0.104 0.000 0.716 131 K HN 0.567 nan 8.250 nan 0.000 0.444 132 E N -1.078 119.031 120.200 -0.151 0.000 2.489 132 E HA 0.051 3.957 4.350 -0.739 0.000 0.193 132 E C 0.614 177.123 176.600 -0.152 0.000 1.057 132 E CA 0.317 56.646 56.400 -0.117 0.000 0.866 132 E CB 0.410 30.055 29.700 -0.091 0.000 0.916 132 E HN 0.558 nan 8.360 nan 0.000 0.500 133 G N 2.389 111.017 108.800 -0.287 0.000 2.187 133 G HA2 -0.375 3.141 3.960 -0.739 0.000 0.261 133 G HA3 -0.375 3.141 3.960 -0.739 0.000 0.261 133 G C 0.421 175.122 174.900 -0.331 0.000 1.000 133 G CA 0.148 45.063 45.100 -0.308 0.000 0.718 133 G HN 0.261 nan 8.290 nan 0.000 0.519 134 R N -0.218 120.051 120.500 -0.385 0.000 4.609 134 R HA 0.352 4.249 4.340 -0.739 0.000 0.235 134 R C 1.221 177.415 176.300 -0.177 0.000 1.836 134 R CA -0.382 55.610 56.100 -0.180 0.000 1.564 134 R CB -0.484 29.760 30.300 -0.093 0.000 1.382 134 R HN 0.416 nan 8.270 nan 0.000 0.776 135 F N 0.385 120.341 119.950 0.011 0.000 2.216 135 F HA -0.179 3.899 4.527 -0.748 0.000 0.300 135 F C 1.637 177.476 175.800 0.064 0.000 1.085 135 F CA 1.215 59.217 58.000 0.003 0.000 1.326 135 F CB -0.307 38.668 39.000 -0.041 0.000 1.027 135 F HN 0.306 nan 8.300 nan 0.000 0.497 136 N N -0.072 118.761 118.700 0.222 0.000 2.585 136 N HA -0.141 4.156 4.740 -0.739 0.000 0.188 136 N C 0.464 176.063 175.510 0.148 0.000 1.102 136 N CA 0.624 53.772 53.050 0.162 0.000 0.920 136 N CB -0.171 38.385 38.487 0.115 0.000 0.963 136 N HN 0.262 nan 8.380 nan 0.000 0.447 137 D N -0.302 120.190 120.400 0.153 0.000 2.360 137 D HA -0.000 4.196 4.640 -0.739 0.000 0.210 137 D C 1.224 177.670 176.300 0.244 0.000 1.047 137 D CA -0.138 53.950 54.000 0.146 0.000 0.854 137 D CB -0.021 40.842 40.800 0.104 0.000 0.936 137 D HN 0.094 nan 8.370 nan 0.000 0.514 138 F N 2.170 122.187 119.950 0.111 0.000 2.043 138 F HA -0.172 3.919 4.527 -0.728 0.000 0.297 138 F C 2.298 178.213 175.800 0.191 0.000 1.118 138 F CA 2.036 60.134 58.000 0.164 0.000 1.202 138 F CB -0.778 38.270 39.000 0.080 0.000 0.965 138 F HN 0.048 nan 8.300 nan 0.000 0.482 139 G N -0.542 108.277 108.800 0.031 0.000 2.432 139 G HA2 -0.311 3.206 3.960 -0.739 0.000 0.219 139 G HA3 -0.311 3.206 3.960 -0.739 0.000 0.219 139 G C 1.768 176.624 174.900 -0.074 0.000 1.135 139 G CA 0.816 45.851 45.100 -0.108 0.000 0.767 139 G HN 0.433 nan 8.290 nan 0.000 0.550 140 K N 0.375 120.768 120.400 -0.012 0.000 2.148 140 K HA -0.046 3.830 4.320 -0.739 0.000 0.204 140 K C 2.078 178.601 176.600 -0.128 0.000 1.050 140 K CA 1.347 57.611 56.287 -0.038 0.000 0.942 140 K CB -0.075 32.429 32.500 0.006 0.000 0.724 140 K HN 0.376 nan 8.250 nan 0.000 0.446 141 E N -1.218 118.879 120.200 -0.171 0.000 2.431 141 E HA 0.087 3.993 4.350 -0.739 0.000 0.200 141 E C -0.457 175.475 176.600 -1.114 0.000 0.995 141 E CA -0.004 56.034 56.400 -0.604 0.000 0.915 141 E CB 0.451 29.847 29.700 -0.507 0.000 0.930 141 E HN 0.057 nan 8.360 nan 0.000 0.496 142 F N 0.552 120.252 119.950 -0.417 0.000 2.593 142 F HA 0.442 4.531 4.527 -0.730 0.000 0.320 142 F C 0.104 175.699 175.800 -0.340 0.000 1.060 142 F CA -1.166 56.600 58.000 -0.390 0.000 0.940 142 F CB 1.450 40.196 39.000 -0.424 0.000 1.268 142 F HN -0.257 nan 8.300 nan 0.000 0.475 143 R N -0.145 120.331 120.500 -0.039 0.000 2.867 143 R HA 0.880 4.777 4.340 -0.739 0.000 0.268 143 R C -1.516 174.766 176.300 -0.031 0.000 1.014 143 R CA -0.939 55.123 56.100 -0.064 0.000 0.946 143 R CB 2.062 32.333 30.300 -0.048 0.000 1.208 143 R HN 0.567 nan 8.270 nan 0.000 0.477 144 S N 1.051 116.727 115.700 -0.039 0.000 2.541 144 S HA 0.562 4.589 4.470 -0.739 0.000 0.280 144 S C -2.315 172.275 174.600 -0.016 0.000 1.112 144 S CA -1.225 56.964 58.200 -0.019 0.000 0.925 144 S CB 1.358 64.545 63.200 -0.022 0.000 1.067 144 S HN 0.696 nan 8.310 nan 0.000 0.479 145 P HA 0.647 nan 4.420 nan 0.000 0.274 145 P C -0.039 177.261 177.300 0.001 0.000 1.256 145 P CA -0.284 62.809 63.100 -0.010 0.000 0.795 145 P CB 0.683 32.369 31.700 -0.024 0.000 1.038 146 G N -1.229 107.577 108.800 0.010 0.000 2.682 146 G HA2 0.338 3.855 3.960 -0.739 0.000 0.303 146 G HA3 0.338 3.855 3.960 -0.739 0.000 0.303 146 G C 0.155 175.070 174.900 0.024 0.000 1.341 146 G CA -0.323 44.793 45.100 0.027 0.000 0.784 146 G HN 0.333 nan 8.290 nan 0.000 0.497 147 S N -1.298 114.425 115.700 0.038 0.000 2.501 147 S HA 0.130 4.157 4.470 -0.739 0.000 0.220 147 S C 0.781 175.411 174.600 0.051 0.000 0.997 147 S CA 0.158 58.378 58.200 0.033 0.000 0.919 147 S CB 0.204 63.422 63.200 0.031 0.000 0.778 147 S HN 0.355 nan 8.310 nan 0.000 0.523 148 V N 3.271 123.230 119.914 0.074 0.000 2.348 148 V HA 0.247 3.924 4.120 -0.739 0.000 0.270 148 V C 0.115 176.254 176.094 0.074 0.000 1.037 148 V CA -0.289 62.060 62.300 0.081 0.000 0.872 148 V CB 0.947 32.835 31.823 0.108 0.000 1.002 148 V HN 0.160 nan 8.190 nan 0.000 0.464 149 T N 7.387 121.988 114.554 0.077 0.000 2.817 149 T HA 0.509 4.415 4.350 -0.739 0.000 0.293 149 T C -0.009 174.756 174.700 0.108 0.000 0.964 149 T CA -0.105 62.056 62.100 0.100 0.000 1.085 149 T CB 0.434 69.393 68.868 0.151 0.000 0.921 149 T HN 0.325 nan 8.240 nan 0.000 0.502 150 L N 3.715 124.999 121.223 0.102 0.000 2.360 150 L HA 0.642 4.539 4.340 -0.739 0.000 0.271 150 L C -0.358 176.572 176.870 0.100 0.000 1.057 150 L CA -1.001 53.880 54.840 0.068 0.000 0.803 150 L CB 0.979 43.056 42.059 0.030 0.000 1.207 150 L HN 0.365 nan 8.230 nan 0.000 0.445 151 L N 2.027 123.275 121.223 0.042 0.000 2.386 151 L HA 0.567 4.463 4.340 -0.739 0.000 0.271 151 L C -0.413 176.439 176.870 -0.031 0.000 0.993 151 L CA -0.601 54.259 54.840 0.033 0.000 0.819 151 L CB 2.309 44.365 42.059 -0.005 0.000 1.294 151 L HN 0.550 nan 8.230 nan 0.000 0.414 152 R N 2.296 122.761 120.500 -0.059 0.000 2.265 152 R HA 0.700 4.597 4.340 -0.739 0.000 0.328 152 R C -0.440 175.838 176.300 -0.037 0.000 0.969 152 R CA -0.366 55.612 56.100 -0.203 0.000 0.832 152 R CB 1.497 31.382 30.300 -0.691 0.000 1.139 152 R HN 0.776 nan 8.270 nan 0.000 0.457 153 A N 3.484 126.267 122.820 -0.062 0.000 2.407 153 A HA 0.499 4.375 4.320 -0.739 0.000 0.248 153 A C 0.112 177.700 177.584 0.007 0.000 1.082 153 A CA -0.116 51.896 52.037 -0.041 0.000 0.785 153 A CB 0.579 19.495 19.000 -0.141 0.000 1.020 153 A HN 0.934 nan 8.150 nan 0.000 0.489 154 A N 1.873 124.718 122.820 0.043 0.000 2.425 154 A HA 0.411 4.287 4.320 -0.739 0.000 0.242 154 A C 0.440 178.018 177.584 -0.010 0.000 1.077 154 A CA -0.322 51.760 52.037 0.076 0.000 0.781 154 A CB 0.023 19.038 19.000 0.026 0.000 1.020 154 A HN 0.807 nan 8.150 nan 0.000 0.494 155 E N 0.304 120.522 120.200 0.030 0.000 2.415 155 E HA 0.296 4.203 4.350 -0.739 0.000 0.263 155 E C 1.184 177.782 176.600 -0.004 0.000 0.995 155 E CA 1.407 57.812 56.400 0.008 0.000 0.915 155 E CB 0.562 30.285 29.700 0.038 0.000 0.951 155 E HN 1.395 nan 8.360 nan 0.000 0.449 156 G N 2.851 111.648 108.800 -0.005 0.000 2.176 156 G HA2 -0.346 3.171 3.960 -0.739 0.000 0.253 156 G HA3 -0.346 3.171 3.960 -0.739 0.000 0.253 156 G C 0.745 175.638 174.900 -0.012 0.000 0.979 156 G CA 0.152 45.268 45.100 0.026 0.000 0.641 156 G HN 0.554 nan 8.290 nan 0.000 0.530 157 L N -2.446 118.711 121.223 -0.110 0.000 6.328 157 L HA -0.391 3.506 4.340 -0.739 0.000 0.053 157 L C 2.582 179.365 176.870 -0.146 0.000 2.032 157 L CA 2.504 57.225 54.840 -0.199 0.000 1.701 157 L CB -1.703 40.133 42.059 -0.371 0.000 2.706 157 L HN 1.073 nan 8.230 nan 0.000 1.012 158 V N -2.243 117.544 119.914 -0.212 0.000 3.330 158 V HA -0.157 3.519 4.120 -0.739 0.000 0.273 158 V C 1.987 178.070 176.094 -0.018 0.000 1.179 158 V CA 2.115 64.348 62.300 -0.112 0.000 1.174 158 V CB -0.906 30.846 31.823 -0.119 0.000 0.794 158 V HN 0.623 nan 8.190 nan 0.000 0.527 159 K N 0.761 121.174 120.400 0.021 0.000 2.296 159 K HA 0.067 3.944 4.320 -0.739 0.000 0.200 159 K C 1.238 177.847 176.600 0.015 0.000 1.048 159 K CA 1.573 57.891 56.287 0.050 0.000 0.966 159 K CB -0.122 32.429 32.500 0.086 0.000 0.754 159 K HN 0.655 nan 8.250 nan 0.000 0.466 160 N N -0.459 118.238 118.700 -0.006 0.000 2.211 160 N HA 0.072 4.369 4.740 -0.739 0.000 0.216 160 N C -0.474 175.018 175.510 -0.030 0.000 1.240 160 N CA -0.178 52.864 53.050 -0.014 0.000 0.895 160 N CB 0.989 39.471 38.487 -0.008 0.000 1.102 160 N HN -0.115 nan 8.380 nan 0.000 0.498 161 R N 0.784 121.260 120.500 -0.041 0.000 2.535 161 R HA 0.229 4.126 4.340 -0.739 0.000 0.274 161 R C -1.609 174.653 176.300 -0.063 0.000 1.090 161 R CA -0.356 55.715 56.100 -0.050 0.000 0.930 161 R CB 1.053 31.324 30.300 -0.048 0.000 1.223 161 R HN -0.073 nan 8.270 nan 0.000 0.441 162 Q N 1.399 121.161 119.800 -0.063 0.000 2.553 162 Q HA 0.327 4.224 4.340 -0.739 0.000 0.395 162 Q C 0.070 175.997 176.000 -0.123 0.000 0.971 162 Q CA -0.256 55.495 55.803 -0.087 0.000 1.090 162 Q CB 1.855 30.548 28.738 -0.074 0.000 1.328 162 Q HN 0.716 nan 8.270 nan 0.000 0.413 163 G N -1.625 107.111 108.800 -0.108 0.000 2.531 163 G HA2 0.183 3.700 3.960 -0.739 0.000 0.313 163 G HA3 0.183 3.700 3.960 -0.739 0.000 0.313 163 G C -0.110 174.691 174.900 -0.165 0.000 1.238 163 G CA -0.496 44.524 45.100 -0.133 0.000 0.994 163 G HN 0.452 nan 8.290 nan 0.000 0.493 164 H N -1.045 117.970 119.070 -0.092 0.000 2.421 164 H HA -0.049 4.060 4.556 -0.744 0.000 0.298 164 H C 2.761 178.041 175.328 -0.079 0.000 1.087 164 H CA 1.980 57.977 56.048 -0.085 0.000 1.330 164 H CB 0.145 29.852 29.762 -0.092 0.000 1.388 164 H HN 0.432 nan 8.280 nan 0.000 0.526 165 T N 0.504 115.079 114.554 0.035 0.000 2.622 165 T HA -0.173 3.734 4.350 -0.739 0.000 0.266 165 T C 1.758 176.428 174.700 -0.051 0.000 1.047 165 T CA 1.790 63.883 62.100 -0.012 0.000 1.159 165 T CB -0.148 68.708 68.868 -0.020 0.000 0.863 165 T HN 0.386 nan 8.240 nan 0.000 0.422 166 E N 0.774 120.927 120.200 -0.077 0.000 2.072 166 E HA 0.046 3.952 4.350 -0.739 0.000 0.191 166 E C 2.228 178.731 176.600 -0.162 0.000 0.985 166 E CA 0.916 57.234 56.400 -0.136 0.000 0.801 166 E CB -0.367 29.249 29.700 -0.140 0.000 0.750 166 E HN 0.463 nan 8.360 nan 0.000 0.452 167 M N 0.302 119.827 119.600 -0.124 0.000 2.080 167 M HA -0.176 3.861 4.480 -0.739 0.000 0.260 167 M C 2.392 178.653 176.300 -0.065 0.000 1.068 167 M CA 2.157 57.393 55.300 -0.106 0.000 1.109 167 M CB -0.709 31.842 32.600 -0.082 0.000 1.342 167 M HN 0.265 nan 8.290 nan 0.000 0.405 168 T N -2.278 112.260 114.554 -0.028 0.000 2.904 168 T HA -0.019 3.888 4.350 -0.739 0.000 0.267 168 T C 1.693 176.380 174.700 -0.022 0.000 1.059 168 T CA 1.000 63.097 62.100 -0.005 0.000 1.137 168 T CB -0.767 68.110 68.868 0.015 0.000 0.879 168 T HN 0.184 nan 8.240 nan 0.000 0.467 169 V N 1.932 121.814 119.914 -0.052 0.000 2.515 169 V HA 0.011 3.687 4.120 -0.739 0.000 0.250 169 V C 3.211 179.280 176.094 -0.041 0.000 1.058 169 V CA 1.403 63.677 62.300 -0.044 0.000 1.064 169 V CB -1.289 30.482 31.823 -0.085 0.000 0.675 169 V HN 0.691 nan 8.190 nan 0.000 0.461 170 A N -0.152 122.587 122.820 -0.136 0.000 1.898 170 A HA -0.120 3.757 4.320 -0.739 0.000 0.216 170 A C 2.193 179.802 177.584 0.043 0.000 1.181 170 A CA 1.556 53.472 52.037 -0.202 0.000 0.620 170 A CB -0.459 18.215 19.000 -0.545 0.000 0.819 170 A HN 0.491 nan 8.150 nan 0.000 0.442 171 L N -0.749 120.495 121.223 0.036 0.000 2.046 171 L HA -0.198 3.698 4.340 -0.739 0.000 0.208 171 L C 3.088 180.012 176.870 0.090 0.000 1.077 171 L CA 1.074 55.964 54.840 0.082 0.000 0.747 171 L CB -0.556 41.531 42.059 0.047 0.000 0.896 171 L HN 0.439 nan 8.230 nan 0.000 0.432 172 A N -0.359 122.499 122.820 0.064 0.000 1.933 172 A HA -0.255 3.622 4.320 -0.739 0.000 0.218 172 A C 2.279 179.915 177.584 0.087 0.000 1.175 172 A CA 1.844 53.918 52.037 0.061 0.000 0.628 172 A CB -0.464 18.553 19.000 0.028 0.000 0.814 172 A HN 0.485 nan 8.150 nan 0.000 0.444 173 E N -0.543 119.731 120.200 0.124 0.000 2.047 173 E HA -0.168 3.739 4.350 -0.739 0.000 0.191 173 E C 1.688 178.386 176.600 0.163 0.000 0.987 173 E CA 1.043 57.537 56.400 0.157 0.000 0.799 173 E CB -0.149 29.699 29.700 0.247 0.000 0.752 173 E HN 0.376 nan 8.360 nan 0.000 0.449 174 L N 0.775 122.124 121.223 0.210 0.000 2.187 174 L HA -0.133 3.764 4.340 -0.739 0.000 0.213 174 L C 2.232 179.193 176.870 0.152 0.000 1.100 174 L CA 1.796 56.761 54.840 0.209 0.000 0.765 174 L CB -0.849 41.385 42.059 0.292 0.000 0.904 174 L HN 0.181 nan 8.230 nan 0.000 0.437 175 A N -1.569 121.326 122.820 0.125 0.000 2.238 175 A HA 0.014 3.890 4.320 -0.739 0.000 0.208 175 A C 0.924 178.563 177.584 0.092 0.000 1.177 175 A CA 0.236 52.336 52.037 0.105 0.000 0.804 175 A CB -0.387 18.674 19.000 0.102 0.000 0.823 175 A HN 0.527 nan 8.150 nan 0.000 0.482 176 N N -1.222 117.528 118.700 0.082 0.000 2.747 176 N HA -0.134 4.163 4.740 -0.739 0.000 0.249 176 N C -0.377 175.161 175.510 0.046 0.000 1.107 176 N CA 1.008 54.094 53.050 0.060 0.000 0.707 176 N CB -1.459 37.063 38.487 0.058 0.000 1.054 176 N HN 0.538 nan 8.380 nan 0.000 0.555 177 L N -0.344 120.902 121.223 0.038 0.000 2.376 177 L HA 0.491 4.388 4.340 -0.739 0.000 0.267 177 L C 0.997 177.844 176.870 -0.039 0.000 1.035 177 L CA -1.086 53.748 54.840 -0.010 0.000 0.800 177 L CB 0.874 42.923 42.059 -0.016 0.000 1.290 177 L HN -0.250 nan 8.230 nan 0.000 0.462 178 V N 2.311 122.168 119.914 -0.096 0.000 2.540 178 V HA 0.046 3.722 4.120 -0.739 0.000 0.297 178 V C -1.782 174.278 176.094 -0.058 0.000 1.024 178 V CA -0.743 61.506 62.300 -0.085 0.000 1.105 178 V CB 0.405 32.152 31.823 -0.127 0.000 0.938 178 V HN 0.596 nan 8.190 nan 0.000 0.482 179 P HA 0.343 nan 4.420 nan 0.000 0.237 179 P C -0.636 176.679 177.300 0.025 0.000 1.788 179 P CA 0.273 63.396 63.100 0.038 0.000 1.061 179 P CB -0.125 31.653 31.700 0.131 0.000 1.967 180 I N 1.765 122.319 120.570 -0.026 0.000 2.548 180 I HA 0.302 4.029 4.170 -0.739 0.000 0.287 180 I C 0.284 176.371 176.117 -0.051 0.000 1.103 180 I CA -0.440 60.835 61.300 -0.042 0.000 1.049 180 I CB 2.713 40.671 38.000 -0.070 0.000 1.232 180 I HN 0.056 nan 8.210 nan 0.000 0.429 181 T N 0.506 115.037 114.554 -0.039 0.000 2.930 181 T HA 0.649 4.556 4.350 -0.739 0.000 0.290 181 T C -0.412 174.267 174.700 -0.035 0.000 1.052 181 T CA -0.756 61.321 62.100 -0.038 0.000 1.017 181 T CB 2.143 70.996 68.868 -0.025 0.000 1.137 181 T HN 0.376 nan 8.240 nan 0.000 0.511 182 T N 2.269 116.799 114.554 -0.039 0.000 2.812 182 T HA 0.671 4.578 4.350 -0.739 0.000 0.282 182 T C -0.280 174.396 174.700 -0.041 0.000 0.990 182 T CA -0.720 61.362 62.100 -0.031 0.000 0.960 182 T CB 0.399 69.254 68.868 -0.023 0.000 0.948 182 T HN 0.822 nan 8.240 nan 0.000 0.438 183 I N -0.576 119.969 120.570 -0.040 0.000 2.828 183 I HA 0.899 4.626 4.170 -0.739 0.000 0.302 183 I C -1.105 174.968 176.117 -0.074 0.000 1.101 183 I CA -0.974 60.286 61.300 -0.067 0.000 1.031 183 I CB 2.149 40.100 38.000 -0.082 0.000 1.231 183 I HN 0.692 nan 8.210 nan 0.000 0.427 184 C N 4.102 123.340 119.300 -0.104 0.000 2.642 184 C HA 0.483 4.500 4.460 -0.739 0.000 0.344 184 C C -0.410 174.493 174.990 -0.145 0.000 1.110 184 C CA -0.161 58.798 59.018 -0.099 0.000 1.298 184 C CB 1.409 29.108 27.740 -0.068 0.000 1.827 184 C HN 0.969 nan 8.230 nan 0.000 0.467 185 E N 4.450 124.563 120.200 -0.145 0.000 2.384 185 E HA 0.264 4.171 4.350 -0.739 0.000 0.266 185 E C -0.249 176.271 176.600 -0.132 0.000 1.012 185 E CA 0.545 56.847 56.400 -0.164 0.000 0.901 185 E CB 0.527 30.146 29.700 -0.135 0.000 0.967 185 E HN 0.633 nan 8.360 nan 0.000 0.435 186 M N 3.580 123.096 119.600 -0.140 0.000 2.105 186 M HA 0.232 4.269 4.480 -0.739 0.000 0.350 186 M C -0.582 175.661 176.300 -0.095 0.000 1.308 186 M CA -0.085 55.129 55.300 -0.144 0.000 1.108 186 M CB 0.525 33.013 32.600 -0.188 0.000 1.622 186 M HN 0.275 nan 8.290 nan 0.000 0.468 187 M N 1.931 121.481 119.600 -0.084 0.000 2.423 187 M HA 0.509 4.545 4.480 -0.739 0.000 0.335 187 M C 0.409 176.684 176.300 -0.042 0.000 1.177 187 M CA -0.425 54.845 55.300 -0.051 0.000 1.038 187 M CB 1.493 34.069 32.600 -0.040 0.000 1.641 187 M HN 0.739 nan 8.290 nan 0.000 0.455 188 G N 0.760 109.548 108.800 -0.022 0.000 2.437 188 G HA2 0.359 3.876 3.960 -0.739 0.000 0.319 188 G HA3 0.359 3.876 3.960 -0.739 0.000 0.319 188 G C 0.105 175.002 174.900 -0.004 0.000 1.158 188 G CA -0.481 44.613 45.100 -0.010 0.000 0.899 188 G HN 0.687 nan 8.290 nan 0.000 0.502 189 D N 0.199 120.600 120.400 0.001 0.000 2.263 189 D HA -0.105 4.091 4.640 -0.739 0.000 0.208 189 D C 1.897 178.201 176.300 0.005 0.000 0.971 189 D CA 1.239 55.242 54.000 0.004 0.000 0.867 189 D CB 0.168 40.974 40.800 0.009 0.000 0.929 189 D HN 0.596 nan 8.370 nan 0.000 0.492 190 D N -0.940 119.464 120.400 0.007 0.000 2.363 190 D HA 0.043 4.239 4.640 -0.739 0.000 0.226 190 D C 1.561 177.865 176.300 0.007 0.000 1.020 190 D CA 0.919 54.924 54.000 0.008 0.000 0.892 190 D CB -0.084 40.722 40.800 0.010 0.000 0.900 190 D HN 0.237 nan 8.370 nan 0.000 0.531 191 G N -0.395 108.408 108.800 0.004 0.000 2.195 191 G HA2 -0.252 3.264 3.960 -0.739 0.000 0.224 191 G HA3 -0.252 3.264 3.960 -0.739 0.000 0.224 191 G C 0.105 175.008 174.900 0.005 0.000 0.990 191 G CA -0.041 45.062 45.100 0.004 0.000 0.639 191 G HN 0.518 nan 8.290 nan 0.000 0.514 192 N N 0.116 118.819 118.700 0.006 0.000 2.530 192 N HA 0.696 4.992 4.740 -0.739 0.000 0.283 192 N C 0.517 176.029 175.510 0.003 0.000 1.238 192 N CA -0.388 52.666 53.050 0.007 0.000 0.971 192 N CB 0.989 39.484 38.487 0.013 0.000 1.195 192 N HN 0.515 nan 8.380 nan 0.000 0.583 193 A N 0.623 123.446 122.820 0.004 0.000 2.425 193 A HA 0.109 3.985 4.320 -0.739 0.000 0.242 193 A C 0.222 177.813 177.584 0.011 0.000 1.077 193 A CA -0.061 51.976 52.037 0.000 0.000 0.781 193 A CB -0.020 18.983 19.000 0.005 0.000 1.020 193 A HN 0.695 nan 8.150 nan 0.000 0.494 194 M N 2.687 122.286 119.600 -0.001 0.000 2.252 194 M HA 0.146 4.182 4.480 -0.739 0.000 0.348 194 M C 0.927 177.250 176.300 0.038 0.000 1.334 194 M CA 0.128 55.430 55.300 0.004 0.000 1.071 194 M CB 0.235 32.818 32.600 -0.030 0.000 1.763 194 M HN 0.952 nan 8.290 nan 0.000 0.452 195 S N 4.131 119.854 115.700 0.038 0.000 2.584 195 S HA 0.089 4.116 4.470 -0.739 0.000 0.270 195 S C 0.852 175.484 174.600 0.053 0.000 1.346 195 S CA -0.401 57.828 58.200 0.049 0.000 1.018 195 S CB 1.020 64.240 63.200 0.032 0.000 0.899 195 S HN 0.938 nan 8.310 nan 0.000 0.542 196 K N 1.067 121.483 120.400 0.026 0.000 2.063 196 K HA -0.179 3.697 4.320 -0.739 0.000 0.208 196 K C 1.708 178.330 176.600 0.036 0.000 1.048 196 K CA 1.831 58.097 56.287 -0.036 0.000 0.928 196 K CB -0.352 32.009 32.500 -0.233 0.000 0.713 196 K HN 0.657 nan 8.250 nan 0.000 0.442 197 N N 0.522 119.234 118.700 0.020 0.000 2.188 197 N HA -0.154 4.142 4.740 -0.739 0.000 0.184 197 N C 1.518 177.061 175.510 0.055 0.000 1.018 197 N CA 1.149 54.221 53.050 0.036 0.000 0.858 197 N CB -0.040 38.458 38.487 0.019 0.000 0.989 197 N HN 0.180 nan 8.380 nan 0.000 0.426 198 E N -0.334 119.895 120.200 0.048 0.000 2.158 198 E HA -0.055 3.852 4.350 -0.739 0.000 0.191 198 E C 1.757 178.394 176.600 0.062 0.000 0.982 198 E CA 1.239 57.671 56.400 0.054 0.000 0.823 198 E CB -0.381 29.343 29.700 0.040 0.000 0.766 198 E HN 0.499 nan 8.360 nan 0.000 0.468 199 T N -1.693 112.881 114.554 0.033 0.000 2.904 199 T HA -0.096 3.811 4.350 -0.739 0.000 0.267 199 T C 1.885 176.534 174.700 -0.084 0.000 1.059 199 T CA 1.283 63.347 62.100 -0.060 0.000 1.137 199 T CB -0.185 68.601 68.868 -0.135 0.000 0.879 199 T HN 0.000 nan 8.240 nan 0.000 0.467 200 K N 1.771 122.240 120.400 0.114 0.000 2.026 200 K HA 0.036 3.912 4.320 -0.739 0.000 0.208 200 K C 2.543 179.214 176.600 0.118 0.000 1.048 200 K CA 1.299 57.726 56.287 0.233 0.000 0.929 200 K CB -0.528 32.129 32.500 0.261 0.000 0.713 200 K HN 0.387 nan 8.250 nan 0.000 0.439 201 R N -1.052 119.503 120.500 0.091 0.000 2.105 201 R HA -0.196 3.701 4.340 -0.739 0.000 0.239 201 R C 2.152 178.489 176.300 0.061 0.000 1.135 201 R CA 1.686 57.822 56.100 0.060 0.000 0.967 201 R CB -0.502 29.830 30.300 0.053 0.000 0.861 201 R HN 0.388 nan 8.270 nan 0.000 0.442 202 Y N 0.474 120.771 120.300 -0.005 0.000 2.145 202 Y HA -0.181 3.926 4.550 -0.739 0.000 0.286 202 Y C 2.189 178.127 175.900 0.063 0.000 1.145 202 Y CA 1.806 59.937 58.100 0.051 0.000 1.148 202 Y CB -0.385 38.086 38.460 0.018 0.000 0.981 202 Y HN 0.189 nan 8.280 nan 0.000 0.507 203 A N 0.106 123.005 122.820 0.131 0.000 1.933 203 A HA -0.173 3.703 4.320 -0.739 0.000 0.218 203 A C 2.062 179.657 177.584 0.018 0.000 1.175 203 A CA 1.901 53.979 52.037 0.068 0.000 0.628 203 A CB -0.516 18.496 19.000 0.019 0.000 0.814 203 A HN 0.519 nan 8.150 nan 0.000 0.444 204 E N 0.213 120.414 120.200 0.002 0.000 2.107 204 E HA -0.117 3.790 4.350 -0.739 0.000 0.191 204 E C 1.940 178.468 176.600 -0.120 0.000 0.982 204 E CA 1.117 57.499 56.400 -0.029 0.000 0.809 204 E CB -0.304 29.391 29.700 -0.007 0.000 0.756 204 E HN 0.669 nan 8.360 nan 0.000 0.459 205 K N 0.077 120.343 120.400 -0.223 0.000 2.057 205 K HA -0.087 3.789 4.320 -0.739 0.000 0.207 205 K C 1.735 177.996 176.600 -0.565 0.000 1.049 205 K CA 0.986 57.022 56.287 -0.417 0.000 0.931 205 K CB -0.084 32.056 32.500 -0.600 0.000 0.714 205 K HN 0.235 nan 8.250 nan 0.000 0.440 206 H N 0.369 119.282 119.070 -0.263 0.000 2.529 206 H HA 0.144 4.257 4.556 -0.739 0.000 0.277 206 H C -0.163 175.101 175.328 -0.108 0.000 1.004 206 H CA -0.004 55.909 56.048 -0.225 0.000 1.167 206 H CB 0.223 29.760 29.762 -0.375 0.000 1.445 206 H HN 0.169 nan 8.280 nan 0.000 0.554 207 N N 0.957 119.642 118.700 -0.026 0.000 2.725 207 N HA -0.178 4.119 4.740 -0.739 0.000 0.251 207 N C -0.610 174.926 175.510 0.043 0.000 1.031 207 N CA 0.473 53.527 53.050 0.007 0.000 0.720 207 N CB -1.673 36.812 38.487 -0.002 0.000 0.930 207 N HN 0.408 nan 8.380 nan 0.000 0.543 208 L N 0.001 121.264 121.223 0.066 0.000 2.334 208 L HA 0.517 4.414 4.340 -0.739 0.000 0.275 208 L C 0.829 177.758 176.870 0.098 0.000 1.036 208 L CA -1.170 53.721 54.840 0.086 0.000 0.807 208 L CB 0.857 42.983 42.059 0.112 0.000 1.231 208 L HN -0.089 nan 8.230 nan 0.000 0.438 209 I N 2.080 122.709 120.570 0.098 0.000 2.556 209 I HA 0.056 3.783 4.170 -0.739 0.000 0.284 209 I C -0.344 175.891 176.117 0.196 0.000 1.114 209 I CA 0.574 61.945 61.300 0.119 0.000 1.418 209 I CB -0.091 37.957 38.000 0.080 0.000 1.394 209 I HN 0.361 nan 8.210 nan 0.000 0.552 210 Y N 6.990 127.319 120.300 0.047 0.000 2.328 210 Y HA 0.648 4.753 4.550 -0.743 0.000 0.337 210 Y C -0.977 174.952 175.900 0.049 0.000 0.966 210 Y CA -1.104 57.031 58.100 0.058 0.000 1.136 210 Y CB 0.960 39.454 38.460 0.056 0.000 1.170 210 Y HN 0.372 nan 8.280 nan 0.000 0.470 211 L N 5.128 126.512 121.223 0.268 0.000 2.341 211 L HA 0.542 4.439 4.340 -0.739 0.000 0.267 211 L C -0.238 176.660 176.870 0.047 0.000 1.009 211 L CA -0.967 53.914 54.840 0.067 0.000 0.819 211 L CB 2.289 44.397 42.059 0.082 0.000 1.323 211 L HN 0.585 nan 8.230 nan 0.000 0.425 212 S N -0.354 115.345 115.700 -0.002 0.000 2.651 212 S HA 0.447 4.474 4.470 -0.739 0.000 0.291 212 S C 0.925 175.555 174.600 0.050 0.000 1.141 212 S CA -0.123 58.119 58.200 0.070 0.000 1.027 212 S CB 1.673 64.895 63.200 0.037 0.000 1.043 212 S HN 0.783 nan 8.310 nan 0.000 0.530 213 G N 1.342 110.156 108.800 0.024 0.000 2.446 213 G HA2 -0.248 3.269 3.960 -0.739 0.000 0.217 213 G HA3 -0.248 3.269 3.960 -0.739 0.000 0.217 213 G C 1.253 176.150 174.900 -0.005 0.000 1.168 213 G CA 1.030 46.109 45.100 -0.035 0.000 0.771 213 G HN 0.975 nan 8.290 nan 0.000 0.551 214 E N 0.312 120.517 120.200 0.009 0.000 2.097 214 E HA -0.209 3.697 4.350 -0.739 0.000 0.196 214 E C 2.003 178.628 176.600 0.042 0.000 1.000 214 E CA 1.356 57.770 56.400 0.022 0.000 0.804 214 E CB -0.361 29.353 29.700 0.023 0.000 0.740 214 E HN 0.346 nan 8.360 nan 0.000 0.454 215 E N 0.848 121.071 120.200 0.039 0.000 2.106 215 E HA -0.109 3.797 4.350 -0.739 0.000 0.192 215 E C 2.289 178.943 176.600 0.090 0.000 0.984 215 E CA 0.904 57.337 56.400 0.055 0.000 0.806 215 E CB -0.174 29.540 29.700 0.023 0.000 0.750 215 E HN 0.491 nan 8.360 nan 0.000 0.458 216 I N 0.639 121.251 120.570 0.070 0.000 2.286 216 I HA -0.215 3.512 4.170 -0.739 0.000 0.245 216 I C 2.412 178.624 176.117 0.158 0.000 1.104 216 I CA 0.741 62.101 61.300 0.101 0.000 1.397 216 I CB -0.232 37.796 38.000 0.047 0.000 1.072 216 I HN 0.004 nan 8.210 nan 0.000 0.417 217 I N 0.991 121.621 120.570 0.100 0.000 2.179 217 I HA -0.307 3.420 4.170 -0.739 0.000 0.242 217 I C 2.107 178.316 176.117 0.154 0.000 1.088 217 I CA 1.884 63.250 61.300 0.111 0.000 1.357 217 I CB -0.618 37.412 38.000 0.050 0.000 1.051 217 I HN 0.276 nan 8.210 nan 0.000 0.409 218 N N -0.221 118.554 118.700 0.125 0.000 2.104 218 N HA -0.270 4.027 4.740 -0.739 0.000 0.190 218 N C 1.985 177.578 175.510 0.139 0.000 1.024 218 N CA 1.344 54.460 53.050 0.110 0.000 0.853 218 N CB -0.265 38.276 38.487 0.091 0.000 1.008 218 N HN 0.290 nan 8.380 nan 0.000 0.424 219 Y N 0.730 121.070 120.300 0.068 0.000 2.145 219 Y HA -0.173 3.928 4.550 -0.749 0.000 0.286 219 Y C 1.145 177.093 175.900 0.080 0.000 1.145 219 Y CA 1.066 59.205 58.100 0.064 0.000 1.148 219 Y CB -0.425 38.077 38.460 0.070 0.000 0.981 219 Y HN 0.055 nan 8.280 nan 0.000 0.507 220 Y N 0.000 120.398 120.300 0.163 0.000 2.660 220 Y HA 0.000 4.153 4.550 -0.661 0.000 0.201 220 Y CA 0.000 58.147 58.100 0.078 0.000 1.940 220 Y CB 0.000 38.513 38.460 0.087 0.000 1.050 220 Y HN 0.000 nan 8.280 nan 0.000 0.758