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 1t2a_1_D DATA FIRST_RESID 23 DATA SEQUENCE RNVALITGIT GQDGSYLAEF LLEKGYEVHG IVRRSSSFNT GRIEHLYXXX DATA SEQUENCE XXXXXXNMKL HYGDLTDSTC LVKIINEVKP TEIYNLGAQS HVKISFDLAE DATA SEQUENCE YTADVDGVGT LRLLDAVKTC GLINSVKFYQ ASTSELYGKV QEIPQKETTP DATA SEQUENCE FYPRSPYGAA KLYAYWIVVN FREAYNLFAV NGILFNHESP RRGANFVTRK DATA SEQUENCE ISRSVAKIYL GQLECFSLGN LDAKRDWGHA KDYVEAMWLM LQNDEPEDFV DATA SEQUENCE IATGEVHSVR EFVEKSFLHI GKTIVWEGKN ENEVGRCKET GKVHVTVDLK DATA SEQUENCE YYRPTEVDFL QGDCTKAKQK LNWKPRVAFD ELVREMVHAD VELMRT 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 23 R HA 0.000 nan 4.340 nan 0.000 0.208 23 R C 0.000 176.221 176.300 -0.131 0.000 0.893 23 R CA 0.000 56.055 56.100 -0.075 0.000 0.921 23 R CB 0.000 30.277 30.300 -0.039 0.000 0.687 24 N N 2.845 121.415 118.700 -0.218 0.000 2.573 24 N HA 0.373 5.114 4.740 0.001 0.000 0.262 24 N C -1.608 173.779 175.510 -0.205 0.000 1.029 24 N CA -0.554 52.229 53.050 -0.445 0.000 0.882 24 N CB 2.483 40.271 38.487 -1.166 0.000 1.204 24 N HN 0.052 nan 8.380 nan 0.000 0.519 25 V N 1.562 121.510 119.914 0.057 0.000 2.443 25 V HA 0.733 4.854 4.120 0.001 0.000 0.293 25 V C -0.376 175.921 176.094 0.339 0.000 1.021 25 V CA -0.768 61.668 62.300 0.227 0.000 0.848 25 V CB 1.340 33.255 31.823 0.153 0.000 0.998 25 V HN 0.665 nan 8.190 nan 0.000 0.424 26 A N 4.995 128.092 122.820 0.461 0.000 2.324 26 A HA 0.913 5.234 4.320 0.001 0.000 0.330 26 A C -1.054 176.724 177.584 0.324 0.000 1.165 26 A CA -0.539 51.751 52.037 0.422 0.000 0.813 26 A CB 1.349 20.612 19.000 0.437 0.000 1.197 26 A HN 0.849 nan 8.150 nan 0.000 0.484 27 L N 3.240 124.616 121.223 0.255 0.000 2.325 27 L HA 0.673 5.014 4.340 0.001 0.000 0.281 27 L C -1.094 175.890 176.870 0.189 0.000 1.004 27 L CA -0.157 54.796 54.840 0.188 0.000 0.823 27 L CB 0.910 43.016 42.059 0.078 0.000 1.236 27 L HN 0.579 nan 8.230 nan 0.000 0.415 28 I N 4.560 125.227 120.570 0.161 0.000 2.355 28 I HA 0.339 4.510 4.170 0.001 0.000 0.288 28 I C 0.250 176.420 176.117 0.089 0.000 0.999 28 I CA -0.534 60.844 61.300 0.129 0.000 1.163 28 I CB 1.860 39.892 38.000 0.055 0.000 1.316 28 I HN 0.693 nan 8.210 nan 0.000 0.454 29 T N 1.496 116.094 114.554 0.074 0.000 2.913 29 T HA 0.514 4.864 4.350 0.001 0.000 0.287 29 T C 1.039 175.779 174.700 0.067 0.000 1.008 29 T CA 0.154 62.291 62.100 0.062 0.000 1.067 29 T CB 1.596 70.493 68.868 0.048 0.000 0.996 29 T HN 1.038 nan 8.240 nan 0.000 0.513 30 G N 1.714 110.551 108.800 0.062 0.000 2.160 30 G HA2 -0.249 3.712 3.960 0.001 0.000 0.251 30 G HA3 -0.249 3.712 3.960 0.001 0.000 0.251 30 G C 0.556 175.479 174.900 0.038 0.000 1.008 30 G CA 0.258 45.395 45.100 0.061 0.000 0.724 30 G HN 0.970 nan 8.290 nan 0.000 0.514 31 I N 0.899 121.484 120.570 0.025 0.000 2.567 31 I HA -0.135 4.035 4.170 0.001 0.000 0.257 31 I C 2.683 178.785 176.117 -0.026 0.000 1.184 31 I CA 2.261 63.560 61.300 -0.001 0.000 1.451 31 I CB 0.033 38.032 38.000 -0.001 0.000 1.089 31 I HN 0.430 nan 8.210 nan 0.000 0.441 32 T N -2.051 112.486 114.554 -0.028 0.000 3.113 32 T HA 0.184 4.535 4.350 0.001 0.000 0.256 32 T C 1.030 175.710 174.700 -0.035 0.000 1.131 32 T CA 0.244 62.311 62.100 -0.056 0.000 1.074 32 T CB -0.524 68.299 68.868 -0.074 0.000 0.944 32 T HN 0.340 nan 8.240 nan 0.000 0.516 33 G N 0.313 109.112 108.800 -0.002 0.000 2.543 33 G HA2 0.336 4.297 3.960 0.001 0.000 0.290 33 G HA3 0.336 4.297 3.960 0.001 0.000 0.290 33 G C 0.557 175.461 174.900 0.006 0.000 1.310 33 G CA -0.235 44.874 45.100 0.016 0.000 1.025 33 G HN 0.314 nan 8.290 nan 0.000 0.502 34 Q N -0.979 118.832 119.800 0.018 0.000 2.014 34 Q HA -0.191 4.150 4.340 0.001 0.000 0.207 34 Q C 1.702 177.783 176.000 0.135 0.000 0.993 34 Q CA 2.374 58.203 55.803 0.043 0.000 0.850 34 Q CB -0.198 28.558 28.738 0.030 0.000 0.916 34 Q HN 0.556 nan 8.270 nan 0.000 0.417 35 D N -0.570 119.916 120.400 0.143 0.000 2.117 35 D HA -0.069 4.572 4.640 0.001 0.000 0.198 35 D C 1.772 178.131 176.300 0.097 0.000 0.982 35 D CA 1.330 55.441 54.000 0.185 0.000 0.828 35 D CB -0.683 40.224 40.800 0.178 0.000 0.967 35 D HN 0.518 nan 8.370 nan 0.000 0.464 36 G N 0.570 109.398 108.800 0.047 0.000 2.442 36 G HA2 -0.277 3.684 3.960 0.001 0.000 0.219 36 G HA3 -0.277 3.684 3.960 0.001 0.000 0.219 36 G C 1.738 176.623 174.900 -0.024 0.000 1.141 36 G CA 1.648 46.746 45.100 -0.003 0.000 0.763 36 G HN 0.431 nan 8.290 nan 0.000 0.554 37 S N -0.355 115.324 115.700 -0.035 0.000 2.368 37 S HA -0.099 4.372 4.470 0.001 0.000 0.224 37 S C 2.151 176.702 174.600 -0.082 0.000 1.029 37 S CA 1.220 59.363 58.200 -0.095 0.000 0.988 37 S CB -0.715 62.384 63.200 -0.169 0.000 0.838 37 S HN 0.470 nan 8.310 nan 0.000 0.462 38 Y N 1.015 121.325 120.300 0.017 0.000 2.242 38 Y HA 0.086 4.636 4.550 0.001 0.000 0.291 38 Y C 2.448 178.335 175.900 -0.021 0.000 1.137 38 Y CA 0.823 58.937 58.100 0.023 0.000 1.181 38 Y CB -0.279 38.200 38.460 0.031 0.000 0.989 38 Y HN 0.295 nan 8.280 nan 0.000 0.527 39 L N 0.135 121.395 121.223 0.062 0.000 2.056 39 L HA -0.118 4.223 4.340 0.001 0.000 0.207 39 L C 2.371 179.192 176.870 -0.081 0.000 1.078 39 L CA 1.885 56.665 54.840 -0.099 0.000 0.749 39 L CB -0.937 40.955 42.059 -0.280 0.000 0.901 39 L HN 0.120 nan 8.230 nan 0.000 0.433 40 A N -0.626 122.150 122.820 -0.072 0.000 1.877 40 A HA -0.239 4.082 4.320 0.001 0.000 0.216 40 A C 2.156 179.710 177.584 -0.050 0.000 1.186 40 A CA 1.899 53.890 52.037 -0.078 0.000 0.620 40 A CB -0.678 18.280 19.000 -0.071 0.000 0.822 40 A HN 0.615 nan 8.150 nan 0.000 0.443 41 E N -1.407 118.794 120.200 0.001 0.000 2.058 41 E HA -0.206 4.145 4.350 0.001 0.000 0.194 41 E C 1.797 178.415 176.600 0.030 0.000 0.997 41 E CA 1.392 57.809 56.400 0.028 0.000 0.801 41 E CB -0.318 29.450 29.700 0.113 0.000 0.746 41 E HN 0.708 nan 8.360 nan 0.000 0.450 42 F N 1.425 121.305 119.950 -0.116 0.000 2.126 42 F HA -0.190 4.338 4.527 0.001 0.000 0.299 42 F C 1.906 177.513 175.800 -0.322 0.000 1.096 42 F CA 1.338 59.218 58.000 -0.200 0.000 1.255 42 F CB -0.003 38.872 39.000 -0.210 0.000 0.997 42 F HN -0.089 nan 8.300 nan 0.000 0.479 43 L N -0.465 120.631 121.223 -0.211 0.000 2.131 43 L HA -0.156 4.184 4.340 0.001 0.000 0.206 43 L C 2.395 179.125 176.870 -0.232 0.000 1.087 43 L CA 0.726 55.292 54.840 -0.456 0.000 0.767 43 L CB -0.690 41.051 42.059 -0.530 0.000 0.917 43 L HN 0.196 nan 8.230 nan 0.000 0.441 44 L N 0.149 121.289 121.223 -0.137 0.000 2.131 44 L HA -0.202 4.139 4.340 0.001 0.000 0.210 44 L C 2.613 179.421 176.870 -0.103 0.000 1.092 44 L CA 1.106 55.901 54.840 -0.075 0.000 0.759 44 L CB -0.392 41.623 42.059 -0.073 0.000 0.903 44 L HN 0.310 nan 8.230 nan 0.000 0.435 45 E N 1.002 121.098 120.200 -0.172 0.000 2.268 45 E HA -0.210 4.141 4.350 0.001 0.000 0.195 45 E C 1.577 178.041 176.600 -0.226 0.000 0.995 45 E CA 1.379 57.663 56.400 -0.193 0.000 0.836 45 E CB -0.088 29.477 29.700 -0.225 0.000 0.763 45 E HN 0.292 nan 8.360 nan 0.000 0.491 46 K N -0.433 119.804 120.400 -0.272 0.000 2.437 46 K HA 0.214 4.535 4.320 0.001 0.000 0.198 46 K C 0.635 177.240 176.600 0.009 0.000 1.024 46 K CA 0.391 56.565 56.287 -0.188 0.000 1.148 46 K CB 0.302 32.625 32.500 -0.294 0.000 0.860 46 K HN 0.300 nan 8.250 nan 0.000 0.515 47 G N 1.203 110.007 108.800 0.006 0.000 2.147 47 G HA2 -0.291 3.669 3.960 0.001 0.000 0.244 47 G HA3 -0.291 3.669 3.960 0.001 0.000 0.244 47 G C -0.276 174.668 174.900 0.074 0.000 1.005 47 G CA -0.071 45.041 45.100 0.020 0.000 0.713 47 G HN 0.233 nan 8.290 nan 0.000 0.515 48 Y N 0.359 120.625 120.300 -0.057 0.000 2.314 48 Y HA 0.433 4.984 4.550 0.001 0.000 0.334 48 Y C 0.998 176.895 175.900 -0.006 0.000 1.266 48 Y CA -0.348 57.751 58.100 -0.002 0.000 1.391 48 Y CB 0.719 39.194 38.460 0.025 0.000 1.306 48 Y HN 0.296 nan 8.280 nan 0.000 0.558 49 E N 1.869 122.177 120.200 0.180 0.000 2.130 49 E HA 0.433 4.784 4.350 0.001 0.000 0.284 49 E C -1.691 175.014 176.600 0.176 0.000 1.018 49 E CA -0.372 56.095 56.400 0.112 0.000 0.817 49 E CB 0.552 30.331 29.700 0.131 0.000 1.078 49 E HN 0.394 nan 8.360 nan 0.000 0.396 50 V N 6.126 126.059 119.914 0.032 0.000 2.417 50 V HA 0.280 4.401 4.120 0.001 0.000 0.291 50 V C -0.326 175.718 176.094 -0.085 0.000 1.024 50 V CA -0.698 61.636 62.300 0.056 0.000 0.861 50 V CB 1.382 33.212 31.823 0.012 0.000 0.985 50 V HN 0.713 nan 8.190 nan 0.000 0.436 51 H N 2.615 121.767 119.070 0.137 0.000 2.524 51 H HA 0.696 5.253 4.556 0.001 0.000 0.353 51 H C 0.108 175.525 175.328 0.149 0.000 1.136 51 H CA -0.280 55.878 56.048 0.183 0.000 1.193 51 H CB 2.602 32.496 29.762 0.220 0.000 1.558 51 H HN 0.822 nan 8.280 nan 0.000 0.515 52 G N 1.764 110.719 108.800 0.258 0.000 2.563 52 G HA2 0.506 4.466 3.960 0.001 0.000 0.302 52 G HA3 0.506 4.466 3.960 0.001 0.000 0.302 52 G C -0.712 174.292 174.900 0.174 0.000 1.301 52 G CA -0.670 44.523 45.100 0.155 0.000 0.965 52 G HN 0.508 nan 8.290 nan 0.000 0.480 53 I N 1.473 122.109 120.570 0.110 0.000 2.315 53 I HA 0.311 4.482 4.170 0.001 0.000 0.291 53 I C -0.361 175.787 176.117 0.052 0.000 1.006 53 I CA -0.672 60.684 61.300 0.093 0.000 1.265 53 I CB 1.527 39.574 38.000 0.078 0.000 1.387 53 I HN -0.051 nan 8.210 nan 0.000 0.475 54 V N 6.907 126.835 119.914 0.023 0.000 2.628 54 V HA 0.436 4.556 4.120 0.001 0.000 0.306 54 V C 0.318 176.488 176.094 0.126 0.000 1.045 54 V CA -0.886 61.419 62.300 0.009 0.000 0.905 54 V CB 2.071 33.821 31.823 -0.121 0.000 0.997 54 V HN 0.675 nan 8.190 nan 0.000 0.436 55 R N 2.470 123.048 120.500 0.130 0.000 2.490 55 R HA 0.360 4.701 4.340 0.001 0.000 0.278 55 R C 0.245 176.680 176.300 0.225 0.000 1.069 55 R CA -0.771 55.429 56.100 0.166 0.000 1.080 55 R CB 0.741 31.108 30.300 0.111 0.000 1.030 55 R HN 0.536 nan 8.270 nan 0.000 0.491 56 R N 1.620 122.221 120.500 0.169 0.000 2.537 56 R HA 0.055 4.395 4.340 0.001 0.000 0.280 56 R C -0.730 175.584 176.300 0.024 0.000 1.058 56 R CA 0.635 56.738 56.100 0.005 0.000 1.057 56 R CB 0.907 31.100 30.300 -0.179 0.000 0.973 56 R HN 0.618 nan 8.270 nan 0.000 0.438 57 S N 0.898 116.611 115.700 0.022 0.000 2.564 57 S HA 0.161 4.632 4.470 0.001 0.000 0.274 57 S C 0.826 175.431 174.600 0.009 0.000 1.124 57 S CA -0.119 58.092 58.200 0.018 0.000 0.869 57 S CB 1.476 64.693 63.200 0.029 0.000 1.105 57 S HN 0.642 nan 8.310 nan 0.000 0.472 58 S N 2.223 117.927 115.700 0.007 0.000 2.481 58 S HA 0.169 4.640 4.470 0.001 0.000 0.231 58 S C 0.590 175.210 174.600 0.034 0.000 0.996 58 S CA 0.367 58.573 58.200 0.010 0.000 0.942 58 S CB -0.243 62.959 63.200 0.003 0.000 0.768 58 S HN 0.515 nan 8.310 nan 0.000 0.520 59 S N 0.294 116.025 115.700 0.052 0.000 2.634 59 S HA 0.586 5.057 4.470 0.001 0.000 0.296 59 S C -0.840 173.848 174.600 0.146 0.000 1.104 59 S CA -0.847 57.410 58.200 0.095 0.000 0.920 59 S CB 0.825 64.077 63.200 0.086 0.000 1.111 59 S HN 0.393 nan 8.310 nan 0.000 0.493 60 F N 3.743 123.698 119.950 0.009 0.000 2.623 60 F HA 0.136 4.663 4.527 0.001 0.000 0.383 60 F C 1.034 176.839 175.800 0.010 0.000 1.077 60 F CA 0.304 58.308 58.000 0.008 0.000 1.268 60 F CB 0.416 39.416 39.000 0.001 0.000 1.053 60 F HN 0.672 nan 8.300 nan 0.000 0.571 61 N N 1.875 120.269 118.700 -0.509 0.000 2.301 61 N HA 0.002 4.743 4.740 0.001 0.000 0.247 61 N C -0.147 175.038 175.510 -0.540 0.000 1.347 61 N CA 0.386 53.199 53.050 -0.396 0.000 0.844 61 N CB -0.559 37.843 38.487 -0.143 0.000 1.332 61 N HN 0.523 nan 8.380 nan 0.000 0.494 62 T N -4.108 109.829 114.554 -1.029 0.000 3.215 62 T HA 0.349 4.700 4.350 0.001 0.000 0.271 62 T C 1.568 175.950 174.700 -0.530 0.000 1.012 62 T CA 0.109 61.820 62.100 -0.648 0.000 0.899 62 T CB 0.198 68.772 68.868 -0.490 0.000 1.089 62 T HN 0.087 nan 8.240 nan 0.000 0.552 63 G N 2.646 111.117 108.800 -0.548 0.000 2.505 63 G HA2 -0.278 3.683 3.960 0.001 0.000 0.220 63 G HA3 -0.278 3.683 3.960 0.001 0.000 0.220 63 G C 1.722 176.653 174.900 0.052 0.000 1.145 63 G CA 0.407 45.515 45.100 0.014 0.000 0.761 63 G HN 0.520 nan 8.290 nan 0.000 0.571 64 R N 0.107 120.591 120.500 -0.027 0.000 2.189 64 R HA 0.095 4.436 4.340 0.001 0.000 0.218 64 R C 2.161 178.500 176.300 0.065 0.000 1.074 64 R CA 1.219 57.314 56.100 -0.007 0.000 0.991 64 R CB -0.177 30.082 30.300 -0.069 0.000 0.883 64 R HN 0.698 nan 8.270 nan 0.000 0.457 65 I N -3.505 117.072 120.570 0.011 0.000 4.240 65 I HA 0.234 4.404 4.170 0.001 0.000 0.331 65 I C 1.104 177.190 176.117 -0.053 0.000 1.381 65 I CA -0.118 61.147 61.300 -0.057 0.000 1.136 65 I CB 0.499 38.436 38.000 -0.104 0.000 1.137 65 I HN -0.236 nan 8.210 nan 0.000 0.411 66 E N 2.723 122.981 120.200 0.098 0.000 2.085 66 E HA -0.233 4.117 4.350 0.001 0.000 0.194 66 E C 2.083 178.767 176.600 0.141 0.000 0.994 66 E CA 1.846 58.343 56.400 0.161 0.000 0.801 66 E CB -0.541 29.343 29.700 0.308 0.000 0.743 66 E HN 0.762 nan 8.360 nan 0.000 0.453 67 H N -0.640 118.474 119.070 0.073 0.000 2.518 67 H HA -0.100 4.457 4.556 0.001 0.000 0.292 67 H C 1.615 176.966 175.328 0.039 0.000 1.068 67 H CA 0.681 56.757 56.048 0.048 0.000 1.275 67 H CB -0.248 29.526 29.762 0.019 0.000 1.375 67 H HN 0.082 nan 8.280 nan 0.000 0.563 68 L N -0.367 120.583 121.223 -0.455 0.000 2.375 68 L HA 0.107 4.448 4.340 0.001 0.000 0.215 68 L C 0.792 177.598 176.870 -0.106 0.000 1.108 68 L CA 0.360 55.009 54.840 -0.319 0.000 0.830 68 L CB -0.917 40.929 42.059 -0.355 0.000 0.959 68 L HN 0.188 nan 8.230 nan 0.000 0.457 80 M N 1.739 121.241 119.600 -0.163 0.000 2.243 80 M HA 0.387 4.867 4.480 0.001 0.000 0.324 80 M C -1.329 174.906 176.300 -0.109 0.000 1.031 80 M CA -0.296 54.923 55.300 -0.135 0.000 0.949 80 M CB 2.067 34.631 32.600 -0.060 0.000 1.615 80 M HN -0.131 nan 8.290 nan 0.000 0.430 81 K N 5.176 125.469 120.400 -0.179 0.000 2.378 81 K HA 0.680 5.001 4.320 0.001 0.000 0.252 81 K C -1.985 174.560 176.600 -0.093 0.000 0.931 81 K CA -0.649 55.571 56.287 -0.112 0.000 0.794 81 K CB 1.707 34.086 32.500 -0.203 0.000 1.181 81 K HN 0.779 nan 8.250 nan 0.000 0.425 82 L N 4.021 125.133 121.223 -0.184 0.000 2.334 82 L HA 0.499 4.840 4.340 0.001 0.000 0.276 82 L C -0.491 176.080 176.870 -0.499 0.000 1.014 82 L CA -0.976 53.715 54.840 -0.248 0.000 0.815 82 L CB 1.653 43.533 42.059 -0.298 0.000 1.268 82 L HN 0.632 nan 8.230 nan 0.000 0.428 83 H N 1.817 120.815 119.070 -0.119 0.000 2.589 83 H HA 0.285 4.842 4.556 0.001 0.000 0.351 83 H C -1.229 174.011 175.328 -0.146 0.000 1.074 83 H CA -0.605 55.381 56.048 -0.104 0.000 1.203 83 H CB 1.748 31.519 29.762 0.014 0.000 1.558 83 H HN 0.422 nan 8.280 nan 0.000 0.522 84 Y N 1.070 121.444 120.300 0.124 0.000 2.425 84 Y HA 0.373 4.923 4.550 0.001 0.000 0.331 84 Y C 1.232 177.185 175.900 0.088 0.000 1.157 84 Y CA 0.644 58.790 58.100 0.077 0.000 1.372 84 Y CB 1.130 39.617 38.460 0.046 0.000 1.253 84 Y HN 0.806 nan 8.280 nan 0.000 0.536 85 G N 1.875 110.815 108.800 0.234 0.000 2.550 85 G HA2 0.385 4.345 3.960 0.001 0.000 0.293 85 G HA3 0.385 4.345 3.960 0.001 0.000 0.293 85 G C -2.354 172.621 174.900 0.124 0.000 1.402 85 G CA -0.673 44.517 45.100 0.150 0.000 0.784 85 G HN 0.458 nan 8.290 nan 0.000 0.482 86 D N -0.646 119.810 120.400 0.093 0.000 2.803 86 D HA 0.204 4.845 4.640 0.001 0.000 0.218 86 D C 0.680 177.015 176.300 0.058 0.000 1.245 86 D CA -0.590 53.460 54.000 0.083 0.000 0.821 86 D CB 2.552 43.405 40.800 0.088 0.000 1.626 86 D HN 0.209 nan 8.370 nan 0.000 0.487 87 L N 1.800 123.050 121.223 0.045 0.000 2.633 87 L HA -0.048 4.292 4.340 0.001 0.000 0.235 87 L C 2.017 178.889 176.870 0.003 0.000 1.163 87 L CA 1.186 56.041 54.840 0.024 0.000 0.859 87 L CB -0.179 41.888 42.059 0.013 0.000 0.973 87 L HN 0.475 nan 8.230 nan 0.000 0.451 88 T N -5.694 108.864 114.554 0.007 0.000 3.105 88 T HA 0.040 4.391 4.350 0.001 0.000 0.253 88 T C 0.458 175.170 174.700 0.020 0.000 1.047 88 T CA -0.351 61.748 62.100 -0.001 0.000 0.944 88 T CB 0.018 68.887 68.868 0.001 0.000 1.016 88 T HN 0.012 nan 8.240 nan 0.000 0.544 89 D N 0.990 121.408 120.400 0.030 0.000 2.446 89 D HA 0.351 4.991 4.640 0.001 0.000 0.251 89 D C 0.866 177.184 176.300 0.030 0.000 1.137 89 D CA -0.220 53.800 54.000 0.033 0.000 0.890 89 D CB 1.895 42.721 40.800 0.043 0.000 1.071 89 D HN 0.061 nan 8.370 nan 0.000 0.528 90 S N 2.023 117.739 115.700 0.025 0.000 2.359 90 S HA -0.170 4.301 4.470 0.001 0.000 0.223 90 S C 1.745 176.360 174.600 0.024 0.000 1.039 90 S CA 1.905 60.119 58.200 0.024 0.000 1.042 90 S CB 0.141 63.355 63.200 0.023 0.000 0.915 90 S HN 0.614 nan 8.310 nan 0.000 0.439 91 T N 1.480 116.049 114.554 0.024 0.000 2.759 91 T HA -0.166 4.185 4.350 0.001 0.000 0.269 91 T C 2.162 176.878 174.700 0.026 0.000 1.042 91 T CA 1.517 63.631 62.100 0.023 0.000 1.140 91 T CB -0.911 67.971 68.868 0.023 0.000 0.864 91 T HN 0.833 nan 8.240 nan 0.000 0.455 92 C N 1.593 120.914 119.300 0.034 0.000 2.440 92 C HA 0.093 4.553 4.460 0.001 0.000 0.278 92 C C 2.508 177.514 174.990 0.028 0.000 1.295 92 C CA 0.070 59.113 59.018 0.041 0.000 1.738 92 C CB -1.730 26.046 27.740 0.060 0.000 1.987 92 C HN 0.507 nan 8.230 nan 0.000 0.492 93 L N 1.196 122.434 121.223 0.024 0.000 2.083 93 L HA -0.080 4.261 4.340 0.001 0.000 0.209 93 L C 3.007 179.877 176.870 0.000 0.000 1.083 93 L CA 1.285 56.133 54.840 0.014 0.000 0.752 93 L CB -0.736 41.337 42.059 0.024 0.000 0.899 93 L HN 0.268 nan 8.230 nan 0.000 0.433 94 V N 0.071 119.988 119.914 0.006 0.000 2.358 94 V HA -0.292 3.829 4.120 0.001 0.000 0.246 94 V C 2.585 178.673 176.094 -0.009 0.000 1.047 94 V CA 1.843 64.143 62.300 0.001 0.000 1.035 94 V CB -0.509 31.319 31.823 0.007 0.000 0.658 94 V HN 0.408 nan 8.190 nan 0.000 0.452 95 K N 0.098 120.496 120.400 -0.003 0.000 2.009 95 K HA -0.171 4.149 4.320 0.001 0.000 0.210 95 K C 2.077 178.655 176.600 -0.037 0.000 1.049 95 K CA 1.891 58.175 56.287 -0.004 0.000 0.929 95 K CB -0.297 32.214 32.500 0.019 0.000 0.714 95 K HN 0.390 nan 8.250 nan 0.000 0.440 96 I N 0.766 121.298 120.570 -0.063 0.000 2.163 96 I HA -0.300 3.871 4.170 0.001 0.000 0.243 96 I C 2.224 178.225 176.117 -0.193 0.000 1.085 96 I CA 1.297 62.490 61.300 -0.177 0.000 1.347 96 I CB -0.190 37.689 38.000 -0.203 0.000 1.044 96 I HN 0.221 nan 8.210 nan 0.000 0.408 97 I N 0.514 121.017 120.570 -0.111 0.000 2.315 97 I HA -0.275 3.896 4.170 0.001 0.000 0.248 97 I C 2.226 178.298 176.117 -0.075 0.000 1.117 97 I CA 1.295 62.542 61.300 -0.089 0.000 1.404 97 I CB -0.414 37.567 38.000 -0.032 0.000 1.071 97 I HN 0.293 nan 8.210 nan 0.000 0.419 98 N N 0.937 119.604 118.700 -0.054 0.000 2.188 98 N HA -0.258 4.483 4.740 0.001 0.000 0.184 98 N C 1.815 177.298 175.510 -0.046 0.000 1.018 98 N CA 1.410 54.438 53.050 -0.036 0.000 0.858 98 N CB 0.009 38.484 38.487 -0.019 0.000 0.989 98 N HN 0.369 nan 8.380 nan 0.000 0.426 99 E N -0.672 119.489 120.200 -0.064 0.000 2.107 99 E HA -0.080 4.270 4.350 0.001 0.000 0.191 99 E C 1.540 178.078 176.600 -0.105 0.000 0.982 99 E CA 0.856 57.222 56.400 -0.057 0.000 0.809 99 E CB 0.101 29.781 29.700 -0.032 0.000 0.756 99 E HN 0.155 nan 8.360 nan 0.000 0.459 100 V N 1.260 121.053 119.914 -0.202 0.000 2.488 100 V HA -0.130 3.990 4.120 0.001 0.000 0.246 100 V C 0.602 176.596 176.094 -0.167 0.000 1.046 100 V CA 1.089 63.200 62.300 -0.316 0.000 1.053 100 V CB -0.387 31.135 31.823 -0.502 0.000 0.679 100 V HN 0.282 nan 8.190 nan 0.000 0.458 101 K N -0.648 119.693 120.400 -0.097 0.000 3.419 101 K HA -0.155 4.165 4.320 0.001 0.000 0.272 101 K C -2.271 174.315 176.600 -0.023 0.000 0.973 101 K CA 0.541 56.804 56.287 -0.042 0.000 0.749 101 K CB -2.031 30.454 32.500 -0.025 0.000 1.403 101 K HN 0.474 nan 8.250 nan 0.000 0.456 102 P HA 0.011 nan 4.420 nan 0.000 0.272 102 P C 0.946 178.276 177.300 0.049 0.000 1.223 102 P CA 0.232 63.353 63.100 0.035 0.000 0.784 102 P CB 0.665 32.394 31.700 0.048 0.000 0.923 103 T N -1.724 112.874 114.554 0.075 0.000 3.057 103 T HA 0.161 4.512 4.350 0.001 0.000 0.254 103 T C 0.358 175.097 174.700 0.064 0.000 1.094 103 T CA 0.285 62.416 62.100 0.053 0.000 1.088 103 T CB 0.001 68.891 68.868 0.037 0.000 0.934 103 T HN 0.465 nan 8.240 nan 0.000 0.497 104 E N 0.247 120.517 120.200 0.118 0.000 2.308 104 E HA 0.636 4.987 4.350 0.001 0.000 0.275 104 E C -1.490 175.121 176.600 0.019 0.000 0.890 104 E CA -0.677 55.754 56.400 0.053 0.000 0.754 104 E CB 2.652 32.468 29.700 0.194 0.000 1.207 104 E HN 0.271 nan 8.360 nan 0.000 0.426 105 I N 2.663 123.126 120.570 -0.179 0.000 2.498 105 I HA 0.336 4.507 4.170 0.001 0.000 0.290 105 I C -1.324 174.527 176.117 -0.444 0.000 1.032 105 I CA -0.822 60.365 61.300 -0.188 0.000 1.073 105 I CB 1.281 39.157 38.000 -0.208 0.000 1.251 105 I HN 0.492 nan 8.210 nan 0.000 0.426 106 Y N 4.102 124.318 120.300 -0.140 0.000 2.345 106 Y HA 0.269 4.819 4.550 0.001 0.000 0.331 106 Y C 0.233 176.062 175.900 -0.119 0.000 0.959 106 Y CA -0.747 57.309 58.100 -0.072 0.000 1.204 106 Y CB 1.162 39.607 38.460 -0.025 0.000 1.135 106 Y HN 0.450 nan 8.280 nan 0.000 0.477 107 N N 4.481 123.112 118.700 -0.114 0.000 2.555 107 N HA 0.194 4.935 4.740 0.001 0.000 0.244 107 N C -0.123 175.444 175.510 0.095 0.000 1.114 107 N CA 0.176 53.183 53.050 -0.071 0.000 0.963 107 N CB 0.257 38.651 38.487 -0.155 0.000 1.276 107 N HN 0.757 nan 8.380 nan 0.000 0.510 108 L N 0.774 122.075 121.223 0.130 0.000 2.616 108 L HA 0.388 4.728 4.340 0.001 0.000 0.229 108 L C 1.296 178.238 176.870 0.120 0.000 1.110 108 L CA -0.400 54.532 54.840 0.154 0.000 0.884 108 L CB -0.053 42.093 42.059 0.144 0.000 1.115 108 L HN 0.434 nan 8.230 nan 0.000 0.481 109 G N 1.033 109.889 108.800 0.095 0.000 2.365 109 G HA2 0.476 4.436 3.960 0.001 0.000 0.249 109 G HA3 0.476 4.436 3.960 0.001 0.000 0.249 109 G C -0.320 174.639 174.900 0.098 0.000 1.288 109 G CA 0.562 45.716 45.100 0.091 0.000 0.887 109 G HN 0.299 nan 8.290 nan 0.000 0.524 110 A N 2.184 125.078 122.820 0.122 0.000 2.581 110 A HA 0.553 4.873 4.320 0.001 0.000 0.294 110 A C -0.649 177.050 177.584 0.192 0.000 1.035 110 A CA -0.661 51.462 52.037 0.144 0.000 0.684 110 A CB 1.341 20.460 19.000 0.199 0.000 1.282 110 A HN 0.617 nan 8.150 nan 0.000 0.417 111 Q N 1.344 121.271 119.800 0.210 0.000 2.344 111 Q HA 0.286 4.627 4.340 0.001 0.000 0.253 111 Q C 0.797 176.981 176.000 0.307 0.000 1.050 111 Q CA 0.752 56.722 55.803 0.279 0.000 0.912 111 Q CB 0.714 29.651 28.738 0.332 0.000 1.258 111 Q HN 1.096 nan 8.270 nan 0.000 0.443 112 S N 2.771 118.634 115.700 0.273 0.000 2.577 112 S HA 0.088 4.558 4.470 0.001 0.000 0.219 112 S C 0.379 174.965 174.600 -0.023 0.000 0.962 112 S CA -0.274 58.048 58.200 0.204 0.000 0.921 112 S CB 0.107 63.443 63.200 0.227 0.000 0.789 112 S HN 0.631 nan 8.310 nan 0.000 0.497 113 H N 1.002 120.045 119.070 -0.044 0.000 2.467 113 H HA 0.434 4.991 4.556 0.001 0.000 0.326 113 H C 0.903 176.113 175.328 -0.196 0.000 1.094 113 H CA -0.250 55.710 56.048 -0.147 0.000 1.253 113 H CB 1.992 31.605 29.762 -0.248 0.000 1.439 113 H HN 0.014 nan 8.280 nan 0.000 0.479 114 V N 5.288 124.939 119.914 -0.439 0.000 2.307 114 V HA -0.237 3.884 4.120 0.001 0.000 0.245 114 V C 2.488 178.697 176.094 0.192 0.000 1.045 114 V CA 2.062 64.273 62.300 -0.147 0.000 1.024 114 V CB -0.305 31.449 31.823 -0.114 0.000 0.651 114 V HN 0.568 nan 8.190 nan 0.000 0.449 115 K N 0.744 121.318 120.400 0.290 0.000 2.026 115 K HA -0.091 4.230 4.320 0.001 0.000 0.208 115 K C 1.827 178.693 176.600 0.442 0.000 1.048 115 K CA 1.707 58.275 56.287 0.469 0.000 0.929 115 K CB -0.654 32.089 32.500 0.405 0.000 0.713 115 K HN 0.423 nan 8.250 nan 0.000 0.439 116 I N 1.123 121.927 120.570 0.391 0.000 2.335 116 I HA -0.285 3.886 4.170 0.001 0.000 0.251 116 I C 1.997 178.230 176.117 0.194 0.000 1.129 116 I CA 1.524 62.942 61.300 0.196 0.000 1.402 116 I CB -0.396 37.649 38.000 0.074 0.000 1.069 116 I HN 0.331 nan 8.210 nan 0.000 0.424 117 S N 0.560 116.367 115.700 0.180 0.000 2.447 117 S HA -0.127 4.344 4.470 0.001 0.000 0.233 117 S C 1.806 176.402 174.600 -0.006 0.000 1.006 117 S CA 0.766 59.009 58.200 0.073 0.000 0.957 117 S CB -0.754 62.462 63.200 0.027 0.000 0.773 117 S HN 0.384 nan 8.310 nan 0.000 0.507 118 F N 2.218 122.234 119.950 0.109 0.000 2.259 118 F HA 0.088 4.616 4.527 0.002 0.000 0.298 118 F C 2.125 177.967 175.800 0.070 0.000 1.088 118 F CA 1.060 59.112 58.000 0.087 0.000 1.358 118 F CB -0.073 38.976 39.000 0.080 0.000 1.040 118 F HN 0.252 nan 8.300 nan 0.000 0.505 119 D N -0.689 119.852 120.400 0.235 0.000 2.367 119 D HA 0.167 4.808 4.640 0.001 0.000 0.207 119 D C 0.792 177.154 176.300 0.104 0.000 1.034 119 D CA 0.537 54.623 54.000 0.144 0.000 0.861 119 D CB 0.662 41.526 40.800 0.106 0.000 0.943 119 D HN 0.248 nan 8.370 nan 0.000 0.515 120 L N 0.999 122.291 121.223 0.114 0.000 2.960 120 L HA 0.340 4.681 4.340 0.001 0.000 0.274 120 L C 1.336 178.286 176.870 0.132 0.000 1.327 120 L CA -0.261 54.651 54.840 0.121 0.000 0.860 120 L CB 1.096 43.236 42.059 0.134 0.000 1.239 120 L HN -0.161 nan 8.230 nan 0.000 0.551 121 A N -0.196 122.675 122.820 0.085 0.000 1.930 121 A HA -0.186 4.135 4.320 0.001 0.000 0.217 121 A C 2.094 179.702 177.584 0.041 0.000 1.175 121 A CA 1.670 53.731 52.037 0.040 0.000 0.627 121 A CB -0.027 18.981 19.000 0.013 0.000 0.815 121 A HN 0.618 nan 8.150 nan 0.000 0.443 122 E N -1.617 118.618 120.200 0.058 0.000 2.072 122 E HA -0.218 4.133 4.350 0.001 0.000 0.191 122 E C 1.848 178.482 176.600 0.056 0.000 0.985 122 E CA 1.268 57.692 56.400 0.040 0.000 0.801 122 E CB -0.327 29.401 29.700 0.046 0.000 0.750 122 E HN 0.690 nan 8.360 nan 0.000 0.452 123 Y N 1.325 121.629 120.300 0.007 0.000 2.181 123 Y HA -0.211 4.340 4.550 0.001 0.000 0.288 123 Y C 2.290 178.203 175.900 0.021 0.000 1.146 123 Y CA 2.187 60.296 58.100 0.015 0.000 1.164 123 Y CB -0.526 37.948 38.460 0.025 0.000 0.982 123 Y HN 0.008 nan 8.280 nan 0.000 0.515 124 T N 0.648 115.245 114.554 0.072 0.000 2.746 124 T HA -0.194 4.157 4.350 0.001 0.000 0.267 124 T C 2.123 176.775 174.700 -0.081 0.000 1.039 124 T CA 1.470 63.578 62.100 0.014 0.000 1.142 124 T CB -0.770 68.162 68.868 0.106 0.000 0.866 124 T HN 0.501 nan 8.240 nan 0.000 0.444 125 A N 1.500 124.273 122.820 -0.077 0.000 1.902 125 A HA -0.159 4.162 4.320 0.001 0.000 0.217 125 A C 2.128 179.618 177.584 -0.158 0.000 1.181 125 A CA 2.057 54.024 52.037 -0.118 0.000 0.623 125 A CB -0.828 18.104 19.000 -0.112 0.000 0.818 125 A HN 0.464 nan 8.150 nan 0.000 0.443 126 D N -0.939 119.360 120.400 -0.167 0.000 2.144 126 D HA -0.086 4.554 4.640 0.001 0.000 0.200 126 D C 1.781 177.960 176.300 -0.201 0.000 0.978 126 D CA 1.388 55.282 54.000 -0.176 0.000 0.833 126 D CB 0.068 40.777 40.800 -0.152 0.000 0.961 126 D HN 0.173 nan 8.370 nan 0.000 0.470 127 V N 0.235 119.967 119.914 -0.303 0.000 2.426 127 V HA -0.073 4.048 4.120 0.001 0.000 0.242 127 V C 1.554 177.581 176.094 -0.112 0.000 1.036 127 V CA 1.572 63.718 62.300 -0.257 0.000 1.044 127 V CB -0.268 31.304 31.823 -0.419 0.000 0.688 127 V HN 0.086 nan 8.190 nan 0.000 0.462 128 D N 0.301 120.644 120.400 -0.095 0.000 2.213 128 D HA 0.031 4.672 4.640 0.001 0.000 0.205 128 D C 1.932 178.225 176.300 -0.010 0.000 0.961 128 D CA 1.330 55.306 54.000 -0.040 0.000 0.853 128 D CB -0.187 40.582 40.800 -0.052 0.000 0.967 128 D HN 0.424 nan 8.370 nan 0.000 0.496 129 G N 0.324 109.110 108.800 -0.022 0.000 2.695 129 G HA2 -0.042 3.918 3.960 0.001 0.000 0.219 129 G HA3 -0.042 3.918 3.960 0.001 0.000 0.219 129 G C 1.622 176.576 174.900 0.091 0.000 1.295 129 G CA 0.300 45.450 45.100 0.082 0.000 0.882 129 G HN 0.145 nan 8.290 nan 0.000 0.570 130 V N 2.068 121.913 119.914 -0.116 0.000 2.490 130 V HA -0.058 4.063 4.120 0.001 0.000 0.250 130 V C 3.110 179.219 176.094 0.026 0.000 1.061 130 V CA 1.884 64.154 62.300 -0.049 0.000 1.064 130 V CB -1.138 30.609 31.823 -0.127 0.000 0.670 130 V HN 0.445 nan 8.190 nan 0.000 0.461 131 G N -0.133 108.664 108.800 -0.005 0.000 2.442 131 G HA2 -0.243 3.718 3.960 0.001 0.000 0.219 131 G HA3 -0.243 3.718 3.960 0.001 0.000 0.219 131 G C 1.664 176.592 174.900 0.047 0.000 1.141 131 G CA 1.568 46.673 45.100 0.008 0.000 0.763 131 G HN 0.482 nan 8.290 nan 0.000 0.554 132 T N 1.032 115.630 114.554 0.073 0.000 2.737 132 T HA -0.116 4.234 4.350 0.001 0.000 0.265 132 T C 2.249 176.948 174.700 -0.003 0.000 1.038 132 T CA 1.179 63.329 62.100 0.082 0.000 1.144 132 T CB -0.236 68.679 68.868 0.078 0.000 0.866 132 T HN 0.182 nan 8.240 nan 0.000 0.434 133 L N 1.465 122.718 121.223 0.051 0.000 2.042 133 L HA -0.052 4.289 4.340 0.001 0.000 0.210 133 L C 2.400 179.239 176.870 -0.052 0.000 1.076 133 L CA 1.711 56.543 54.840 -0.013 0.000 0.749 133 L CB -0.438 41.736 42.059 0.193 0.000 0.893 133 L HN 0.061 nan 8.230 nan 0.000 0.432 134 R N -0.882 119.624 120.500 0.009 0.000 2.096 134 R HA -0.159 4.181 4.340 0.001 0.000 0.235 134 R C 2.214 178.511 176.300 -0.005 0.000 1.127 134 R CA 1.650 57.757 56.100 0.011 0.000 0.968 134 R CB -0.669 29.644 30.300 0.021 0.000 0.861 134 R HN 0.350 nan 8.270 nan 0.000 0.440 135 L N 0.887 122.117 121.223 0.013 0.000 2.072 135 L HA -0.074 4.267 4.340 0.001 0.000 0.205 135 L C 2.021 178.890 176.870 -0.002 0.000 1.079 135 L CA 1.409 56.292 54.840 0.071 0.000 0.752 135 L CB -0.225 41.949 42.059 0.190 0.000 0.906 135 L HN 0.089 nan 8.230 nan 0.000 0.436 136 L N -0.716 120.348 121.223 -0.265 0.000 2.046 136 L HA -0.244 4.097 4.340 0.001 0.000 0.208 136 L C 2.007 178.622 176.870 -0.426 0.000 1.077 136 L CA 1.594 56.022 54.840 -0.687 0.000 0.747 136 L CB -0.736 40.352 42.059 -1.618 0.000 0.896 136 L HN 0.256 nan 8.230 nan 0.000 0.432 137 D N -0.053 120.212 120.400 -0.225 0.000 2.178 137 D HA -0.120 4.521 4.640 0.001 0.000 0.202 137 D C 2.234 178.548 176.300 0.023 0.000 0.974 137 D CA 1.158 55.186 54.000 0.046 0.000 0.841 137 D CB -0.055 40.808 40.800 0.106 0.000 0.953 137 D HN 0.311 nan 8.370 nan 0.000 0.478 138 A N 0.260 123.081 122.820 0.001 0.000 1.902 138 A HA -0.138 4.183 4.320 0.001 0.000 0.217 138 A C 2.351 179.946 177.584 0.018 0.000 1.181 138 A CA 0.970 53.015 52.037 0.014 0.000 0.623 138 A CB -0.796 18.215 19.000 0.019 0.000 0.818 138 A HN 0.139 nan 8.150 nan 0.000 0.443 139 V N 0.174 120.100 119.914 0.022 0.000 2.255 139 V HA -0.297 3.823 4.120 0.001 0.000 0.247 139 V C 2.577 178.690 176.094 0.031 0.000 1.051 139 V CA 2.509 64.832 62.300 0.040 0.000 1.018 139 V CB -0.591 31.267 31.823 0.058 0.000 0.641 139 V HN 0.679 nan 8.190 nan 0.000 0.445 140 K N -0.535 119.887 120.400 0.037 0.000 2.026 140 K HA -0.193 4.128 4.320 0.001 0.000 0.208 140 K C 2.198 178.790 176.600 -0.013 0.000 1.048 140 K CA 2.000 58.294 56.287 0.012 0.000 0.929 140 K CB -0.362 32.148 32.500 0.015 0.000 0.713 140 K HN 0.479 nan 8.250 nan 0.000 0.439 141 T N 0.321 114.874 114.554 -0.001 0.000 2.759 141 T HA -0.167 4.183 4.350 0.001 0.000 0.269 141 T C 1.704 176.401 174.700 -0.006 0.000 1.042 141 T CA 1.320 63.415 62.100 -0.007 0.000 1.140 141 T CB -0.283 68.587 68.868 0.003 0.000 0.864 141 T HN 0.355 nan 8.240 nan 0.000 0.455 142 C N 1.052 120.352 119.300 0.001 0.000 2.576 142 C HA 0.444 4.905 4.460 0.001 0.000 0.267 142 C C 2.092 177.082 174.990 0.001 0.000 1.364 142 C CA -0.302 58.716 59.018 0.000 0.000 1.723 142 C CB -1.546 26.195 27.740 0.001 0.000 1.778 142 C HN 0.827 nan 8.230 nan 0.000 0.572 143 G N 0.910 109.709 108.800 -0.001 0.000 2.160 143 G HA2 -0.252 3.709 3.960 0.001 0.000 0.251 143 G HA3 -0.252 3.709 3.960 0.001 0.000 0.251 143 G C 0.369 175.275 174.900 0.011 0.000 1.008 143 G CA 0.273 45.373 45.100 -0.000 0.000 0.724 143 G HN 0.579 nan 8.290 nan 0.000 0.514 144 L N -0.269 120.967 121.223 0.021 0.000 2.769 144 L HA 0.276 4.617 4.340 0.001 0.000 0.240 144 L C 2.278 179.181 176.870 0.055 0.000 1.163 144 L CA -0.384 54.477 54.840 0.035 0.000 0.962 144 L CB -0.177 41.905 42.059 0.038 0.000 1.258 144 L HN 0.198 nan 8.230 nan 0.000 0.513 145 I N 0.112 120.713 120.570 0.052 0.000 2.315 145 I HA -0.281 3.890 4.170 0.001 0.000 0.251 145 I C 1.910 178.085 176.117 0.096 0.000 1.125 145 I CA 1.530 62.878 61.300 0.080 0.000 1.392 145 I CB -0.555 37.481 38.000 0.059 0.000 1.065 145 I HN 0.362 nan 8.210 nan 0.000 0.424 146 N N -0.512 118.231 118.700 0.072 0.000 2.236 146 N HA 0.083 4.824 4.740 0.001 0.000 0.196 146 N C 1.345 176.894 175.510 0.064 0.000 1.114 146 N CA 0.939 54.035 53.050 0.075 0.000 0.859 146 N CB 0.414 38.935 38.487 0.057 0.000 0.982 146 N HN 0.465 nan 8.380 nan 0.000 0.493 147 S N -1.079 114.653 115.700 0.054 0.000 2.603 147 S HA 0.212 4.683 4.470 0.001 0.000 0.232 147 S C 0.155 174.774 174.600 0.031 0.000 1.016 147 S CA -0.419 57.801 58.200 0.033 0.000 0.976 147 S CB 0.395 63.609 63.200 0.023 0.000 0.921 147 S HN -0.064 nan 8.310 nan 0.000 0.516 148 V N 1.426 121.377 119.914 0.062 0.000 2.864 148 V HA 0.587 4.707 4.120 0.001 0.000 0.314 148 V C -1.494 174.657 176.094 0.094 0.000 1.073 148 V CA -0.883 61.456 62.300 0.066 0.000 0.956 148 V CB 2.063 33.943 31.823 0.094 0.000 1.023 148 V HN 0.338 nan 8.190 nan 0.000 0.435 149 K N 5.018 125.442 120.400 0.040 0.000 2.206 149 K HA 0.467 4.788 4.320 0.001 0.000 0.264 149 K C -1.482 175.209 176.600 0.152 0.000 0.967 149 K CA -0.258 56.079 56.287 0.083 0.000 0.844 149 K CB 2.163 34.511 32.500 -0.255 0.000 1.099 149 K HN 0.594 nan 8.250 nan 0.000 0.441 150 F N 3.200 123.212 119.950 0.103 0.000 2.482 150 F HA 0.303 4.831 4.527 0.001 0.000 0.331 150 F C -1.192 174.607 175.800 -0.001 0.000 1.115 150 F CA -0.937 57.061 58.000 -0.004 0.000 0.955 150 F CB 0.969 39.960 39.000 -0.015 0.000 1.136 150 F HN 0.486 nan 8.300 nan 0.000 0.452 151 Y N 5.793 125.899 120.300 -0.324 0.000 2.335 151 Y HA 0.457 5.008 4.550 0.001 0.000 0.338 151 Y C -1.010 174.802 175.900 -0.147 0.000 0.977 151 Y CA -0.733 57.273 58.100 -0.156 0.000 1.114 151 Y CB 1.124 39.433 38.460 -0.252 0.000 1.182 151 Y HN 0.660 nan 8.280 nan 0.000 0.463 152 Q N 4.976 124.410 119.800 -0.609 0.000 2.293 152 Q HA 0.641 4.981 4.340 0.001 0.000 0.261 152 Q C -1.190 174.444 176.000 -0.610 0.000 0.960 152 Q CA -0.586 55.010 55.803 -0.345 0.000 0.882 152 Q CB 1.734 30.412 28.738 -0.100 0.000 1.275 152 Q HN 0.803 nan 8.270 nan 0.000 0.445 153 A N 3.946 126.674 122.820 -0.152 0.000 2.981 153 A HA 0.382 4.702 4.320 0.001 0.000 0.280 153 A C -0.031 177.550 177.584 -0.005 0.000 1.743 153 A CA -0.199 51.869 52.037 0.052 0.000 1.430 153 A CB -0.594 18.547 19.000 0.235 0.000 1.085 153 A HN 0.726 nan 8.150 nan 0.000 0.597 154 S N 0.045 115.694 115.700 -0.086 0.000 2.640 154 S HA 0.614 5.084 4.470 0.001 0.000 0.262 154 S C 0.576 175.159 174.600 -0.027 0.000 1.232 154 S CA 0.245 58.397 58.200 -0.081 0.000 0.988 154 S CB 0.923 64.089 63.200 -0.057 0.000 1.034 154 S HN 0.899 nan 8.310 nan 0.000 0.569 155 T N -1.013 113.468 114.554 -0.122 0.000 2.885 155 T HA 0.288 4.639 4.350 0.001 0.000 0.322 155 T C 0.854 175.390 174.700 -0.274 0.000 1.387 155 T CA -0.101 61.938 62.100 -0.102 0.000 1.041 155 T CB 0.738 69.613 68.868 0.012 0.000 1.287 155 T HN 0.500 nan 8.240 nan 0.000 0.491 156 S N 1.801 117.266 115.700 -0.392 0.000 2.442 156 S HA -0.068 4.402 4.470 0.001 0.000 0.236 156 S C 1.404 175.846 174.600 -0.263 0.000 1.007 156 S CA 0.775 58.593 58.200 -0.636 0.000 0.965 156 S CB -0.316 61.940 63.200 -1.573 0.000 0.773 156 S HN 0.733 nan 8.310 nan 0.000 0.504 157 E N 1.646 121.761 120.200 -0.142 0.000 2.333 157 E HA 0.005 4.356 4.350 0.001 0.000 0.198 157 E C 1.840 178.381 176.600 -0.097 0.000 1.007 157 E CA 0.467 56.859 56.400 -0.013 0.000 0.845 157 E CB -0.499 29.313 29.700 0.187 0.000 0.766 157 E HN 0.606 nan 8.360 nan 0.000 0.507 158 L N -0.442 120.585 121.223 -0.326 0.000 2.127 158 L HA -0.197 4.144 4.340 0.001 0.000 0.211 158 L C 2.026 178.758 176.870 -0.230 0.000 1.089 158 L CA 1.199 55.727 54.840 -0.520 0.000 0.757 158 L CB -0.509 40.843 42.059 -1.179 0.000 0.899 158 L HN 0.194 nan 8.230 nan 0.000 0.434 159 Y N -0.343 120.022 120.300 0.108 0.000 2.457 159 Y HA 0.028 4.578 4.550 0.001 0.000 0.292 159 Y C 2.222 178.235 175.900 0.188 0.000 1.125 159 Y CA 0.269 58.504 58.100 0.226 0.000 1.254 159 Y CB -0.617 37.967 38.460 0.207 0.000 1.012 159 Y HN 0.258 nan 8.280 nan 0.000 0.555 160 G N 1.136 110.087 108.800 0.251 0.000 2.693 160 G HA2 -0.472 3.488 3.960 0.001 0.000 0.354 160 G HA3 -0.472 3.488 3.960 0.001 0.000 0.354 160 G C 0.483 175.467 174.900 0.141 0.000 1.207 160 G CA 0.870 46.091 45.100 0.202 0.000 0.958 160 G HN 0.378 nan 8.290 nan 0.000 0.560 161 K N 1.531 121.942 120.400 0.019 0.000 2.167 161 K HA 0.424 4.745 4.320 0.001 0.000 0.275 161 K C 0.908 177.438 176.600 -0.117 0.000 1.103 161 K CA -0.052 56.125 56.287 -0.184 0.000 0.963 161 K CB -0.049 32.084 32.500 -0.612 0.000 1.243 161 K HN 0.801 nan 8.250 nan 0.000 0.407 162 V N 1.988 121.927 119.914 0.042 0.000 2.694 162 V HA -0.024 4.097 4.120 0.001 0.000 0.306 162 V C 0.741 176.858 176.094 0.039 0.000 1.054 162 V CA -0.073 62.292 62.300 0.109 0.000 1.161 162 V CB 1.269 33.190 31.823 0.163 0.000 0.916 162 V HN 0.743 nan 8.190 nan 0.000 0.490 163 Q N 2.205 122.055 119.800 0.083 0.000 2.384 163 Q HA 0.320 4.661 4.340 0.001 0.000 0.207 163 Q C 0.216 176.226 176.000 0.016 0.000 0.904 163 Q CA 0.643 56.479 55.803 0.054 0.000 0.933 163 Q CB 0.688 29.494 28.738 0.113 0.000 1.077 163 Q HN 0.988 nan 8.270 nan 0.000 0.522 164 E N -0.204 119.997 120.200 0.001 0.000 2.413 164 E HA 0.579 4.930 4.350 0.001 0.000 0.277 164 E C -0.948 175.635 176.600 -0.027 0.000 0.958 164 E CA -0.536 55.848 56.400 -0.026 0.000 0.779 164 E CB 2.510 32.188 29.700 -0.037 0.000 1.278 164 E HN -0.087 nan 8.360 nan 0.000 0.456 165 I N 2.575 123.124 120.570 -0.034 0.000 2.512 165 I HA 0.315 4.485 4.170 0.001 0.000 0.287 165 I C -2.145 173.964 176.117 -0.013 0.000 1.069 165 I CA -1.768 59.531 61.300 -0.001 0.000 1.056 165 I CB 1.780 39.739 38.000 -0.068 0.000 1.229 165 I HN 0.400 nan 8.210 nan 0.000 0.429 166 P HA 0.320 nan 4.420 nan 0.000 0.279 166 P C -1.306 175.948 177.300 -0.076 0.000 1.282 166 P CA -0.544 62.550 63.100 -0.010 0.000 0.788 166 P CB 0.736 32.403 31.700 -0.055 0.000 1.139 167 Q N -0.192 119.519 119.800 -0.148 0.000 2.271 167 Q HA 0.407 4.747 4.340 0.001 0.000 0.258 167 Q C 0.230 176.090 176.000 -0.233 0.000 0.936 167 Q CA -0.268 55.343 55.803 -0.319 0.000 0.909 167 Q CB 1.644 29.955 28.738 -0.711 0.000 1.253 167 Q HN 0.366 nan 8.270 nan 0.000 0.440 168 K N 0.121 120.426 120.400 -0.157 0.000 2.261 168 K HA 0.487 4.808 4.320 0.001 0.000 0.242 168 K C -0.168 176.513 176.600 0.134 0.000 1.083 168 K CA -0.841 55.452 56.287 0.010 0.000 0.880 168 K CB 0.727 33.226 32.500 -0.001 0.000 1.353 168 K HN 0.130 nan 8.250 nan 0.000 0.486 169 E N 0.409 120.695 120.200 0.143 0.000 2.171 169 E HA -0.174 4.177 4.350 0.001 0.000 0.197 169 E C 1.350 177.984 176.600 0.057 0.000 0.997 169 E CA 2.458 58.948 56.400 0.150 0.000 0.810 169 E CB -0.389 29.345 29.700 0.056 0.000 0.738 169 E HN 0.788 nan 8.360 nan 0.000 0.467 170 T N -3.078 111.483 114.554 0.011 0.000 3.086 170 T HA 0.115 4.466 4.350 0.001 0.000 0.250 170 T C 0.726 175.388 174.700 -0.063 0.000 1.074 170 T CA -0.267 61.807 62.100 -0.043 0.000 0.988 170 T CB 0.005 68.858 68.868 -0.026 0.000 0.988 170 T HN -0.161 nan 8.240 nan 0.000 0.530 171 T N 4.949 119.492 114.554 -0.018 0.000 2.916 171 T HA 0.307 4.658 4.350 0.001 0.000 0.303 171 T C -2.513 172.160 174.700 -0.045 0.000 1.025 171 T CA -0.773 61.324 62.100 -0.005 0.000 1.142 171 T CB 0.742 69.573 68.868 -0.061 0.000 0.947 171 T HN 0.189 nan 8.240 nan 0.000 0.544 172 P HA 0.210 nan 4.420 nan 0.000 0.271 172 P C -0.423 176.909 177.300 0.053 0.000 1.216 172 P CA -0.431 62.616 63.100 -0.090 0.000 0.776 172 P CB 0.272 31.988 31.700 0.028 0.000 0.881 173 F N 1.779 121.802 119.950 0.122 0.000 2.410 173 F HA 0.295 4.823 4.527 0.001 0.000 0.334 173 F C 0.575 176.473 175.800 0.163 0.000 1.134 173 F CA 0.093 58.126 58.000 0.054 0.000 1.227 173 F CB 0.074 39.000 39.000 -0.123 0.000 1.194 173 F HN 0.312 nan 8.300 nan 0.000 0.571 174 Y N 3.404 123.844 120.300 0.234 0.000 2.532 174 Y HA 0.255 4.806 4.550 0.001 0.000 0.318 174 Y C -2.682 173.282 175.900 0.107 0.000 1.138 174 Y CA -2.248 55.941 58.100 0.149 0.000 1.306 174 Y CB 0.712 39.259 38.460 0.144 0.000 1.106 174 Y HN 0.332 nan 8.280 nan 0.000 0.588 175 P HA 0.144 nan 4.420 nan 0.000 0.269 175 P C -0.242 177.192 177.300 0.225 0.000 1.215 175 P CA 0.037 63.223 63.100 0.144 0.000 0.780 175 P CB 1.061 32.763 31.700 0.003 0.000 0.898 176 R N 0.216 120.831 120.500 0.191 0.000 2.629 176 R HA 0.275 4.616 4.340 0.001 0.000 0.408 176 R C 0.095 176.519 176.300 0.206 0.000 1.057 176 R CA -0.022 56.217 56.100 0.231 0.000 1.119 176 R CB 0.141 30.585 30.300 0.240 0.000 1.403 176 R HN 0.713 nan 8.270 nan 0.000 0.576 177 S N -2.097 113.629 115.700 0.043 0.000 2.611 177 S HA 0.391 4.861 4.470 0.001 0.000 0.268 177 S C -2.714 171.726 174.600 -0.265 0.000 1.156 177 S CA -1.008 57.030 58.200 -0.270 0.000 0.817 177 S CB 2.546 65.555 63.200 -0.319 0.000 1.122 177 S HN -0.285 nan 8.310 nan 0.000 0.466 178 P HA -0.044 nan 4.420 nan 0.000 0.220 178 P C 1.048 178.285 177.300 -0.105 0.000 1.148 178 P CA 0.856 63.831 63.100 -0.210 0.000 0.803 178 P CB -0.159 31.411 31.700 -0.216 0.000 0.782 179 Y N 0.575 120.754 120.300 -0.203 0.000 2.163 179 Y HA -0.102 4.449 4.550 0.001 0.000 0.288 179 Y C 2.424 178.271 175.900 -0.089 0.000 1.136 179 Y CA 2.118 60.157 58.100 -0.103 0.000 1.147 179 Y CB -1.106 37.311 38.460 -0.071 0.000 0.987 179 Y HN -0.129 nan 8.280 nan 0.000 0.509 180 G N -0.072 108.676 108.800 -0.087 0.000 2.418 180 G HA2 -0.265 3.696 3.960 0.001 0.000 0.217 180 G HA3 -0.265 3.696 3.960 0.001 0.000 0.217 180 G C 1.805 176.583 174.900 -0.205 0.000 1.158 180 G CA 1.037 46.031 45.100 -0.177 0.000 0.771 180 G HN 0.622 nan 8.290 nan 0.000 0.545 181 A N 1.067 123.811 122.820 -0.127 0.000 1.898 181 A HA 0.315 4.636 4.320 0.001 0.000 0.216 181 A C 2.793 180.329 177.584 -0.080 0.000 1.181 181 A CA 2.165 54.152 52.037 -0.083 0.000 0.620 181 A CB -0.699 18.266 19.000 -0.057 0.000 0.819 181 A HN 0.750 nan 8.150 nan 0.000 0.442 182 A N -0.529 122.213 122.820 -0.130 0.000 1.930 182 A HA -0.092 4.228 4.320 0.001 0.000 0.217 182 A C 2.064 179.587 177.584 -0.102 0.000 1.175 182 A CA 1.609 53.585 52.037 -0.101 0.000 0.627 182 A CB -0.289 18.634 19.000 -0.128 0.000 0.815 182 A HN 0.309 nan 8.150 nan 0.000 0.443 183 K N -0.267 119.959 120.400 -0.289 0.000 2.211 183 K HA 0.016 4.337 4.320 0.001 0.000 0.203 183 K C 1.848 178.320 176.600 -0.213 0.000 1.050 183 K CA 0.467 56.567 56.287 -0.311 0.000 0.945 183 K CB -0.495 31.671 32.500 -0.556 0.000 0.732 183 K HN 0.472 nan 8.250 nan 0.000 0.451 184 L N 0.437 121.542 121.223 -0.196 0.000 2.056 184 L HA -0.190 4.151 4.340 0.001 0.000 0.207 184 L C 2.216 179.150 176.870 0.107 0.000 1.078 184 L CA 1.672 56.421 54.840 -0.151 0.000 0.749 184 L CB -0.759 41.232 42.059 -0.114 0.000 0.901 184 L HN 0.132 nan 8.230 nan 0.000 0.433 185 Y N 1.035 121.352 120.300 0.029 0.000 2.128 185 Y HA -0.272 4.278 4.550 0.001 0.000 0.284 185 Y C 2.541 178.492 175.900 0.084 0.000 1.154 185 Y CA 2.275 60.430 58.100 0.093 0.000 1.149 185 Y CB -0.424 38.048 38.460 0.019 0.000 0.976 185 Y HN 0.233 nan 8.280 nan 0.000 0.505 186 A N -0.265 122.612 122.820 0.096 0.000 1.908 186 A HA -0.293 4.028 4.320 0.001 0.000 0.218 186 A C 2.205 179.706 177.584 -0.138 0.000 1.181 186 A CA 1.858 53.880 52.037 -0.024 0.000 0.627 186 A CB -1.755 17.249 19.000 0.006 0.000 0.818 186 A HN 0.782 nan 8.150 nan 0.000 0.445 187 Y N -1.319 118.807 120.300 -0.291 0.000 2.128 187 Y HA -0.288 4.263 4.550 0.001 0.000 0.284 187 Y C 2.114 177.744 175.900 -0.451 0.000 1.154 187 Y CA 2.164 59.999 58.100 -0.441 0.000 1.149 187 Y CB -0.352 37.714 38.460 -0.657 0.000 0.976 187 Y HN 0.462 nan 8.280 nan 0.000 0.505 188 W N -0.861 120.451 121.300 0.020 0.000 2.518 188 W HA -0.059 4.602 4.660 0.001 0.000 0.273 188 W C 2.112 178.501 176.519 -0.217 0.000 1.247 188 W CA 0.330 57.643 57.345 -0.054 0.000 1.288 188 W CB -0.166 29.286 29.460 -0.013 0.000 1.107 188 W HN 0.095 nan 8.180 nan 0.000 0.586 189 I N -0.293 120.179 120.570 -0.165 0.000 2.439 189 I HA -0.187 3.984 4.170 0.001 0.000 0.251 189 I C 2.019 178.093 176.117 -0.072 0.000 1.139 189 I CA 1.270 62.471 61.300 -0.164 0.000 1.438 189 I CB -0.558 37.211 38.000 -0.386 0.000 1.085 189 I HN -0.233 nan 8.210 nan 0.000 0.427 190 V N -0.377 119.402 119.914 -0.226 0.000 2.307 190 V HA -0.244 3.876 4.120 0.001 0.000 0.245 190 V C 2.486 178.450 176.094 -0.217 0.000 1.045 190 V CA 1.756 63.875 62.300 -0.302 0.000 1.024 190 V CB -0.477 31.126 31.823 -0.368 0.000 0.651 190 V HN 0.269 nan 8.190 nan 0.000 0.449 191 V N 0.551 120.309 119.914 -0.260 0.000 2.332 191 V HA -0.320 3.801 4.120 0.001 0.000 0.248 191 V C 2.293 178.359 176.094 -0.046 0.000 1.055 191 V CA 2.491 64.686 62.300 -0.176 0.000 1.038 191 V CB -0.939 30.833 31.823 -0.085 0.000 0.651 191 V HN 0.675 nan 8.190 nan 0.000 0.450 192 N N -0.620 118.092 118.700 0.021 0.000 2.166 192 N HA -0.168 4.573 4.740 0.001 0.000 0.186 192 N C 1.839 177.297 175.510 -0.086 0.000 1.019 192 N CA 1.345 54.379 53.050 -0.027 0.000 0.856 192 N CB -0.087 38.391 38.487 -0.015 0.000 0.993 192 N HN 0.430 nan 8.380 nan 0.000 0.426 193 F N 1.464 121.323 119.950 -0.151 0.000 2.259 193 F HA 0.043 4.571 4.527 0.001 0.000 0.298 193 F C 2.684 178.422 175.800 -0.105 0.000 1.088 193 F CA 0.634 58.596 58.000 -0.064 0.000 1.358 193 F CB -0.294 38.673 39.000 -0.055 0.000 1.040 193 F HN -0.003 nan 8.300 nan 0.000 0.505 194 R N 0.656 121.170 120.500 0.022 0.000 2.070 194 R HA -0.162 4.179 4.340 0.001 0.000 0.233 194 R C 2.040 178.280 176.300 -0.100 0.000 1.137 194 R CA 2.017 58.084 56.100 -0.055 0.000 0.945 194 R CB -0.279 29.945 30.300 -0.128 0.000 0.845 194 R HN 0.271 nan 8.270 nan 0.000 0.430 195 E N -0.453 119.666 120.200 -0.136 0.000 2.107 195 E HA -0.128 4.223 4.350 0.001 0.000 0.191 195 E C 1.858 178.307 176.600 -0.252 0.000 0.982 195 E CA 1.063 57.368 56.400 -0.159 0.000 0.809 195 E CB -0.013 29.613 29.700 -0.124 0.000 0.756 195 E HN 0.484 nan 8.360 nan 0.000 0.459 196 A N 0.045 122.595 122.820 -0.450 0.000 1.970 196 A HA -0.062 4.259 4.320 0.001 0.000 0.216 196 A C 1.138 178.239 177.584 -0.804 0.000 1.170 196 A CA 0.852 52.426 52.037 -0.771 0.000 0.645 196 A CB -0.170 18.042 19.000 -1.315 0.000 0.816 196 A HN 0.306 nan 8.150 nan 0.000 0.447 197 Y N -1.737 118.491 120.300 -0.119 0.000 2.626 197 Y HA 0.221 4.771 4.550 0.001 0.000 0.248 197 Y C 0.436 176.320 175.900 -0.025 0.000 1.147 197 Y CA -0.228 57.824 58.100 -0.081 0.000 1.219 197 Y CB -0.002 38.398 38.460 -0.099 0.000 1.279 197 Y HN 0.423 nan 8.280 nan 0.000 0.541 198 N N 0.471 119.200 118.700 0.048 0.000 2.741 198 N HA -0.219 4.521 4.740 0.001 0.000 0.250 198 N C -0.532 175.037 175.510 0.098 0.000 1.115 198 N CA 0.280 53.361 53.050 0.051 0.000 0.724 198 N CB -1.094 37.425 38.487 0.053 0.000 1.090 198 N HN 0.173 nan 8.380 nan 0.000 0.558 199 L N 0.545 121.845 121.223 0.128 0.000 2.416 199 L HA 0.337 4.678 4.340 0.001 0.000 0.272 199 L C -0.047 176.895 176.870 0.121 0.000 1.161 199 L CA -0.118 54.812 54.840 0.149 0.000 0.845 199 L CB 0.200 42.357 42.059 0.165 0.000 1.119 199 L HN 0.138 nan 8.230 nan 0.000 0.464 200 F N 5.947 125.922 119.950 0.042 0.000 2.464 200 F HA 0.571 5.098 4.527 0.001 0.000 0.353 200 F C 0.149 175.976 175.800 0.046 0.000 1.191 200 F CA -0.094 57.925 58.000 0.033 0.000 1.147 200 F CB -0.296 38.725 39.000 0.036 0.000 1.294 200 F HN 0.634 nan 8.300 nan 0.000 0.583 201 A N 5.101 127.889 122.820 -0.053 0.000 2.414 201 A HA 0.854 5.175 4.320 0.001 0.000 0.306 201 A C -1.636 175.864 177.584 -0.141 0.000 1.054 201 A CA -0.661 51.386 52.037 0.016 0.000 0.724 201 A CB 1.626 20.549 19.000 -0.128 0.000 1.267 201 A HN 0.436 nan 8.150 nan 0.000 0.418 202 V N 2.000 121.884 119.914 -0.049 0.000 2.925 202 V HA 0.425 4.546 4.120 0.001 0.000 0.311 202 V C -0.795 175.159 176.094 -0.235 0.000 1.104 202 V CA -1.046 61.175 62.300 -0.132 0.000 0.954 202 V CB 2.422 34.264 31.823 0.032 0.000 1.022 202 V HN 0.892 nan 8.190 nan 0.000 0.427 203 N N 2.461 120.986 118.700 -0.291 0.000 2.457 203 N HA 0.386 5.127 4.740 0.001 0.000 0.250 203 N C 0.063 175.475 175.510 -0.163 0.000 0.982 203 N CA -0.058 52.791 53.050 -0.335 0.000 0.941 203 N CB 2.140 40.359 38.487 -0.447 0.000 1.120 203 N HN 0.938 nan 8.380 nan 0.000 0.505 204 G N 2.257 110.887 108.800 -0.284 0.000 2.338 204 G HA2 0.392 4.353 3.960 0.001 0.000 0.295 204 G HA3 0.392 4.353 3.960 0.001 0.000 0.295 204 G C 0.251 175.201 174.900 0.084 0.000 1.132 204 G CA -0.451 44.687 45.100 0.063 0.000 0.922 204 G HN 0.586 nan 8.290 nan 0.000 0.427 205 I N 3.529 124.192 120.570 0.156 0.000 2.257 205 I HA 0.123 4.294 4.170 0.001 0.000 0.290 205 I C -0.496 175.761 176.117 0.232 0.000 1.137 205 I CA -0.488 60.910 61.300 0.163 0.000 1.255 205 I CB 0.493 38.645 38.000 0.252 0.000 1.485 205 I HN 0.080 nan 8.210 nan 0.000 0.534 206 L N 5.497 126.841 121.223 0.202 0.000 2.312 206 L HA 0.414 4.755 4.340 0.001 0.000 0.281 206 L C -0.012 177.059 176.870 0.334 0.000 1.070 206 L CA 0.159 55.189 54.840 0.316 0.000 0.805 206 L CB 0.378 42.639 42.059 0.336 0.000 1.174 206 L HN 0.173 nan 8.230 nan 0.000 0.434 207 F N 0.925 121.096 119.950 0.368 0.000 2.362 207 F HA 0.281 4.808 4.527 0.001 0.000 0.311 207 F C 0.944 176.986 175.800 0.405 0.000 1.161 207 F CA -0.741 57.453 58.000 0.323 0.000 1.085 207 F CB 0.239 39.390 39.000 0.253 0.000 1.311 207 F HN 0.441 nan 8.300 nan 0.000 0.524 208 N N 1.092 119.979 118.700 0.312 0.000 2.292 208 N HA 0.010 4.750 4.740 0.001 0.000 0.258 208 N C -0.858 174.794 175.510 0.237 0.000 1.261 208 N CA 0.559 53.713 53.050 0.173 0.000 0.845 208 N CB -0.213 38.347 38.487 0.123 0.000 1.064 208 N HN 0.431 nan 8.380 nan 0.000 0.471 209 H N -0.475 118.568 119.070 -0.044 0.000 2.806 209 H HA 0.558 5.115 4.556 0.001 0.000 0.367 209 H C -0.855 174.345 175.328 -0.214 0.000 1.136 209 H CA -0.808 55.079 56.048 -0.267 0.000 1.178 209 H CB 1.450 30.785 29.762 -0.712 0.000 1.718 209 H HN 0.421 nan 8.280 nan 0.000 0.540 210 E N 1.429 121.521 120.200 -0.180 0.000 2.428 210 E HA 0.644 4.995 4.350 0.001 0.000 0.259 210 E C -0.388 175.969 176.600 -0.405 0.000 0.930 210 E CA -1.023 55.224 56.400 -0.255 0.000 0.823 210 E CB 2.286 31.852 29.700 -0.223 0.000 1.403 210 E HN 0.808 nan 8.360 nan 0.000 0.415 211 S N -2.132 113.369 115.700 -0.332 0.000 2.690 211 S HA 0.191 4.662 4.470 0.001 0.000 0.264 211 S C -2.774 171.757 174.600 -0.115 0.000 1.040 211 S CA -0.813 57.157 58.200 -0.383 0.000 0.869 211 S CB 0.742 63.818 63.200 -0.206 0.000 1.132 211 S HN 0.169 nan 8.310 nan 0.000 0.474 212 P HA 0.175 nan 4.420 nan 0.000 0.230 212 P C 0.768 178.072 177.300 0.006 0.000 1.158 212 P CA 0.643 63.742 63.100 -0.002 0.000 0.769 212 P CB -0.061 31.659 31.700 0.033 0.000 0.807 213 R N -1.292 119.231 120.500 0.038 0.000 2.334 213 R HA 0.140 4.480 4.340 0.001 0.000 0.216 213 R C 0.852 177.156 176.300 0.007 0.000 0.905 213 R CA -0.406 55.698 56.100 0.007 0.000 1.064 213 R CB -0.107 30.163 30.300 -0.050 0.000 1.046 213 R HN 0.006 nan 8.270 nan 0.000 0.508 214 R N 1.587 122.080 120.500 -0.011 0.000 2.623 214 R HA 0.036 4.376 4.340 0.001 0.000 0.271 214 R C 0.083 176.425 176.300 0.070 0.000 1.043 214 R CA 0.188 56.268 56.100 -0.032 0.000 1.083 214 R CB 0.181 30.428 30.300 -0.088 0.000 0.974 214 R HN 0.156 nan 8.270 nan 0.000 0.436 215 G N 2.321 111.241 108.800 0.201 0.000 2.414 215 G HA2 0.240 4.200 3.960 0.001 0.000 0.236 215 G HA3 0.240 4.200 3.960 0.001 0.000 0.236 215 G C 0.769 175.815 174.900 0.244 0.000 1.293 215 G CA 0.000 45.282 45.100 0.303 0.000 0.869 215 G HN 0.877 nan 8.290 nan 0.000 0.556 216 A N 2.212 125.083 122.820 0.085 0.000 2.076 216 A HA -0.132 4.189 4.320 0.001 0.000 0.220 216 A C 2.082 179.646 177.584 -0.033 0.000 1.160 216 A CA 1.750 53.793 52.037 0.009 0.000 0.653 216 A CB -0.229 18.756 19.000 -0.024 0.000 0.801 216 A HN 0.758 nan 8.150 nan 0.000 0.455 217 N N -1.105 117.538 118.700 -0.094 0.000 2.336 217 N HA 0.116 4.857 4.740 0.001 0.000 0.189 217 N C -0.211 175.193 175.510 -0.177 0.000 1.113 217 N CA -0.312 52.618 53.050 -0.198 0.000 0.858 217 N CB -0.504 37.751 38.487 -0.387 0.000 0.970 217 N HN 0.312 nan 8.380 nan 0.000 0.471 218 F N -0.129 119.875 119.950 0.090 0.000 2.380 218 F HA 0.177 4.704 4.527 0.002 0.000 0.325 218 F C 1.832 177.606 175.800 -0.044 0.000 1.136 218 F CA -0.693 57.341 58.000 0.057 0.000 1.171 218 F CB 1.028 40.014 39.000 -0.022 0.000 1.230 218 F HN -0.240 nan 8.300 nan 0.000 0.554 219 V N 1.302 121.282 119.914 0.110 0.000 2.407 219 V HA -0.246 3.874 4.120 0.001 0.000 0.248 219 V C 2.132 178.071 176.094 -0.259 0.000 1.055 219 V CA 2.625 64.907 62.300 -0.030 0.000 1.049 219 V CB -0.613 31.238 31.823 0.047 0.000 0.662 219 V HN 1.056 nan 8.190 nan 0.000 0.455 220 T N -1.316 112.961 114.554 -0.462 0.000 2.737 220 T HA -0.255 4.096 4.350 0.001 0.000 0.265 220 T C 1.980 176.423 174.700 -0.429 0.000 1.038 220 T CA 1.586 63.091 62.100 -0.991 0.000 1.144 220 T CB -0.471 67.717 68.868 -1.133 0.000 0.866 220 T HN 0.383 nan 8.240 nan 0.000 0.434 221 R N 1.563 121.939 120.500 -0.206 0.000 2.115 221 R HA 0.171 4.512 4.340 0.001 0.000 0.226 221 R C 2.454 178.679 176.300 -0.125 0.000 1.100 221 R CA 1.401 57.435 56.100 -0.110 0.000 0.980 221 R CB -0.484 29.798 30.300 -0.030 0.000 0.875 221 R HN 0.569 nan 8.270 nan 0.000 0.445 222 K N 0.062 120.387 120.400 -0.125 0.000 2.063 222 K HA -0.127 4.194 4.320 0.001 0.000 0.208 222 K C 1.828 178.264 176.600 -0.272 0.000 1.048 222 K CA 1.829 58.018 56.287 -0.162 0.000 0.928 222 K CB -0.157 32.278 32.500 -0.110 0.000 0.713 222 K HN 0.219 nan 8.250 nan 0.000 0.442 223 I N 1.070 121.531 120.570 -0.183 0.000 2.202 223 I HA -0.264 3.907 4.170 0.001 0.000 0.242 223 I C 2.501 178.496 176.117 -0.204 0.000 1.091 223 I CA 1.398 62.613 61.300 -0.143 0.000 1.368 223 I CB -0.280 37.820 38.000 0.166 0.000 1.058 223 I HN 0.326 nan 8.210 nan 0.000 0.410 224 S N 0.979 116.625 115.700 -0.091 0.000 2.383 224 S HA -0.163 4.308 4.470 0.001 0.000 0.227 224 S C 2.103 176.594 174.600 -0.182 0.000 1.026 224 S CA 0.784 58.920 58.200 -0.107 0.000 0.981 224 S CB -0.468 62.703 63.200 -0.049 0.000 0.818 224 S HN 0.366 nan 8.310 nan 0.000 0.472 225 R N 1.109 121.492 120.500 -0.194 0.000 2.075 225 R HA 0.102 4.443 4.340 0.001 0.000 0.232 225 R C 2.698 178.843 176.300 -0.258 0.000 1.126 225 R CA 1.443 57.432 56.100 -0.183 0.000 0.963 225 R CB -0.512 29.699 30.300 -0.149 0.000 0.858 225 R HN 0.422 nan 8.270 nan 0.000 0.435 226 S N 0.311 115.746 115.700 -0.441 0.000 2.368 226 S HA -0.081 4.390 4.470 0.001 0.000 0.224 226 S C 2.090 176.407 174.600 -0.472 0.000 1.029 226 S CA 1.024 58.862 58.200 -0.604 0.000 0.988 226 S CB -0.079 62.244 63.200 -1.462 0.000 0.838 226 S HN 0.054 nan 8.310 nan 0.000 0.462 227 V N 2.067 121.673 119.914 -0.514 0.000 2.343 227 V HA -0.197 3.924 4.120 0.001 0.000 0.247 227 V C 2.643 178.584 176.094 -0.254 0.000 1.051 227 V CA 1.687 63.690 62.300 -0.495 0.000 1.036 227 V CB -1.163 30.282 31.823 -0.630 0.000 0.654 227 V HN 0.531 nan 8.190 nan 0.000 0.451 228 A N -0.284 122.429 122.820 -0.179 0.000 1.908 228 A HA -0.263 4.057 4.320 0.001 0.000 0.218 228 A C 2.277 179.857 177.584 -0.007 0.000 1.181 228 A CA 2.080 54.088 52.037 -0.048 0.000 0.627 228 A CB -0.456 18.512 19.000 -0.053 0.000 0.818 228 A HN 0.548 nan 8.150 nan 0.000 0.445 229 K N -0.605 119.753 120.400 -0.071 0.000 2.147 229 K HA -0.018 4.303 4.320 0.001 0.000 0.205 229 K C 1.771 178.351 176.600 -0.033 0.000 1.049 229 K CA 1.330 57.587 56.287 -0.049 0.000 0.936 229 K CB -0.312 32.151 32.500 -0.062 0.000 0.722 229 K HN 0.545 nan 8.250 nan 0.000 0.446 230 I N 0.006 120.553 120.570 -0.038 0.000 2.202 230 I HA -0.296 3.874 4.170 0.001 0.000 0.242 230 I C 2.341 178.447 176.117 -0.017 0.000 1.091 230 I CA 1.116 62.406 61.300 -0.016 0.000 1.368 230 I CB -0.255 37.718 38.000 -0.044 0.000 1.058 230 I HN 0.141 nan 8.210 nan 0.000 0.410 231 Y N 1.778 122.026 120.300 -0.086 0.000 2.165 231 Y HA -0.206 4.345 4.550 0.002 0.000 0.286 231 Y C 2.049 177.928 175.900 -0.035 0.000 1.155 231 Y CA 1.595 59.662 58.100 -0.055 0.000 1.164 231 Y CB -0.356 38.064 38.460 -0.067 0.000 0.978 231 Y HN 0.054 nan 8.280 nan 0.000 0.513 232 L N -0.146 120.929 121.223 -0.246 0.000 2.610 232 L HA 0.145 4.486 4.340 0.001 0.000 0.232 232 L C 1.747 178.501 176.870 -0.193 0.000 1.149 232 L CA 0.699 55.377 54.840 -0.270 0.000 0.872 232 L CB -0.779 41.227 42.059 -0.089 0.000 0.992 232 L HN 0.514 nan 8.230 nan 0.000 0.447 233 G N 0.042 108.752 108.800 -0.150 0.000 2.153 233 G HA2 -0.327 3.634 3.960 0.001 0.000 0.252 233 G HA3 -0.327 3.634 3.960 0.001 0.000 0.252 233 G C 0.708 175.584 174.900 -0.040 0.000 0.994 233 G CA 0.439 45.490 45.100 -0.081 0.000 0.698 233 G HN 0.492 nan 8.290 nan 0.000 0.521 234 Q N -1.587 118.192 119.800 -0.035 0.000 2.392 234 Q HA 0.553 4.894 4.340 0.001 0.000 0.203 234 Q C 0.552 176.557 176.000 0.008 0.000 0.917 234 Q CA 0.499 56.292 55.803 -0.016 0.000 0.939 234 Q CB 0.642 29.366 28.738 -0.024 0.000 1.063 234 Q HN 0.560 nan 8.270 nan 0.000 0.516 235 L N -1.055 120.183 121.223 0.025 0.000 2.518 235 L HA 0.234 4.575 4.340 0.001 0.000 0.257 235 L C -0.497 176.442 176.870 0.115 0.000 0.980 235 L CA -0.185 54.695 54.840 0.065 0.000 0.837 235 L CB 1.877 43.969 42.059 0.056 0.000 1.410 235 L HN -0.251 nan 8.230 nan 0.000 0.410 236 E N 0.909 121.207 120.200 0.164 0.000 2.330 236 E HA 0.249 4.600 4.350 0.001 0.000 0.200 236 E C -0.342 176.484 176.600 0.377 0.000 0.922 236 E CA 0.522 57.066 56.400 0.240 0.000 0.935 236 E CB 0.879 30.677 29.700 0.163 0.000 0.917 236 E HN 0.470 nan 8.360 nan 0.000 0.491 237 C N 0.335 119.827 119.300 0.320 0.000 3.285 237 C HA 0.664 5.125 4.460 0.001 0.000 0.325 237 C C -1.803 173.438 174.990 0.418 0.000 1.304 237 C CA -0.926 58.311 59.018 0.365 0.000 1.319 237 C CB 0.566 28.432 27.740 0.210 0.000 1.640 237 C HN 0.295 nan 8.230 nan 0.000 0.477 238 F N 2.236 122.295 119.950 0.182 0.000 2.626 238 F HA 0.837 5.364 4.527 0.001 0.000 0.311 238 F C -0.447 175.445 175.800 0.153 0.000 1.088 238 F CA -0.395 57.688 58.000 0.138 0.000 0.949 238 F CB 1.287 40.346 39.000 0.098 0.000 1.322 238 F HN 0.648 nan 8.300 nan 0.000 0.461 239 S N 2.327 118.150 115.700 0.205 0.000 2.501 239 S HA 0.853 5.324 4.470 0.001 0.000 0.301 239 S C -1.098 173.532 174.600 0.051 0.000 1.096 239 S CA -0.649 57.616 58.200 0.107 0.000 1.063 239 S CB 1.731 65.096 63.200 0.275 0.000 1.042 239 S HN 0.814 nan 8.310 nan 0.000 0.494 240 L N 1.195 122.447 121.223 0.048 0.000 2.235 240 L HA 0.747 5.088 4.340 0.001 0.000 0.260 240 L C 1.199 178.209 176.870 0.234 0.000 1.025 240 L CA -0.903 53.964 54.840 0.044 0.000 0.836 240 L CB 1.576 43.675 42.059 0.068 0.000 1.395 240 L HN 0.907 nan 8.230 nan 0.000 0.443 241 G N -0.760 108.162 108.800 0.203 0.000 3.223 241 G HA2 -0.006 3.955 3.960 0.001 0.000 0.198 241 G HA3 -0.006 3.955 3.960 0.001 0.000 0.198 241 G C -0.258 174.606 174.900 -0.061 0.000 1.980 241 G CA -0.083 45.174 45.100 0.261 0.000 0.828 241 G HN 0.494 nan 8.290 nan 0.000 0.680 242 N N 1.247 119.634 118.700 -0.521 0.000 2.415 242 N HA 0.175 4.916 4.740 0.001 0.000 0.250 242 N C 1.291 176.699 175.510 -0.171 0.000 1.127 242 N CA -0.079 52.658 53.050 -0.522 0.000 0.945 242 N CB 0.535 38.651 38.487 -0.619 0.000 1.196 242 N HN 0.240 nan 8.380 nan 0.000 0.499 243 L N 1.461 122.619 121.223 -0.107 0.000 2.465 243 L HA 0.003 4.344 4.340 0.001 0.000 0.224 243 L C 0.582 177.409 176.870 -0.070 0.000 1.145 243 L CA 0.697 55.478 54.840 -0.097 0.000 0.834 243 L CB -0.011 41.890 42.059 -0.263 0.000 0.944 243 L HN 0.447 nan 8.230 nan 0.000 0.451 244 D N 0.390 120.748 120.400 -0.070 0.000 2.349 244 D HA 0.159 4.799 4.640 0.001 0.000 0.214 244 D C 0.967 177.268 176.300 0.001 0.000 1.063 244 D CA 0.129 54.110 54.000 -0.031 0.000 0.847 244 D CB 0.366 41.144 40.800 -0.036 0.000 0.933 244 D HN 0.154 nan 8.370 nan 0.000 0.513 245 A N 1.064 123.878 122.820 -0.009 0.000 2.483 245 A HA 0.160 4.481 4.320 0.001 0.000 0.238 245 A C 0.402 177.975 177.584 -0.017 0.000 1.070 245 A CA 0.342 52.374 52.037 -0.009 0.000 0.770 245 A CB 0.408 19.396 19.000 -0.020 0.000 1.008 245 A HN -0.051 nan 8.150 nan 0.000 0.497 246 K N 1.732 122.080 120.400 -0.086 0.000 2.292 246 K HA 0.589 4.909 4.320 0.001 0.000 0.257 246 K C -0.590 175.716 176.600 -0.490 0.000 0.940 246 K CA -0.743 55.406 56.287 -0.230 0.000 0.811 246 K CB 1.760 34.176 32.500 -0.140 0.000 1.120 246 K HN 0.663 nan 8.250 nan 0.000 0.428 247 R N 1.124 121.174 120.500 -0.749 0.000 2.836 247 R HA 0.268 4.608 4.340 0.001 0.000 0.269 247 R C -1.326 174.503 176.300 -0.785 0.000 1.010 247 R CA -0.899 54.625 56.100 -0.960 0.000 0.930 247 R CB 1.643 30.891 30.300 -1.754 0.000 1.218 247 R HN 0.651 nan 8.270 nan 0.000 0.473 248 D N 1.286 121.402 120.400 -0.475 0.000 2.454 248 D HA 0.190 4.831 4.640 0.001 0.000 0.225 248 D C -0.804 175.522 176.300 0.043 0.000 1.081 248 D CA -0.222 53.699 54.000 -0.132 0.000 0.864 248 D CB 0.553 41.321 40.800 -0.054 0.000 1.040 248 D HN 0.242 nan 8.370 nan 0.000 0.517 249 W N 3.547 124.994 121.300 0.246 0.000 2.329 249 W HA 0.554 5.214 4.660 0.001 0.000 0.312 249 W C 0.442 177.129 176.519 0.279 0.000 1.054 249 W CA -0.935 56.575 57.345 0.275 0.000 1.245 249 W CB 1.829 31.522 29.460 0.389 0.000 1.255 249 W HN 0.370 nan 8.180 nan 0.000 0.436 250 G N 1.480 110.505 108.800 0.376 0.000 2.932 250 G HA2 0.285 4.245 3.960 0.001 0.000 0.283 250 G HA3 0.285 4.245 3.960 0.001 0.000 0.283 250 G C -1.453 173.433 174.900 -0.023 0.000 1.336 250 G CA -0.496 44.730 45.100 0.209 0.000 1.056 250 G HN 0.441 nan 8.290 nan 0.000 0.522 251 H N 0.312 119.312 119.070 -0.117 0.000 2.476 251 H HA 0.480 5.037 4.556 0.001 0.000 0.328 251 H C 1.269 176.445 175.328 -0.255 0.000 1.073 251 H CA 0.000 55.962 56.048 -0.144 0.000 1.229 251 H CB 1.751 31.464 29.762 -0.082 0.000 1.432 251 H HN 0.465 nan 8.280 nan 0.000 0.477 252 A N 5.225 127.935 122.820 -0.183 0.000 1.958 252 A HA -0.219 4.102 4.320 0.001 0.000 0.221 252 A C 2.335 179.832 177.584 -0.146 0.000 1.178 252 A CA 1.923 53.914 52.037 -0.077 0.000 0.642 252 A CB -0.390 18.628 19.000 0.030 0.000 0.816 252 A HN 0.796 nan 8.150 nan 0.000 0.453 253 K N -0.711 119.565 120.400 -0.206 0.000 2.097 253 K HA -0.198 4.123 4.320 0.001 0.000 0.206 253 K C 1.165 177.699 176.600 -0.110 0.000 1.049 253 K CA 1.644 57.669 56.287 -0.436 0.000 0.933 253 K CB -0.189 31.964 32.500 -0.578 0.000 0.717 253 K HN 0.415 nan 8.250 nan 0.000 0.442 254 D N -0.355 120.088 120.400 0.071 0.000 2.144 254 D HA -0.147 4.494 4.640 0.001 0.000 0.200 254 D C 1.665 178.246 176.300 0.469 0.000 0.978 254 D CA 1.063 55.226 54.000 0.271 0.000 0.833 254 D CB -0.189 40.858 40.800 0.410 0.000 0.961 254 D HN 0.262 nan 8.370 nan 0.000 0.470 255 Y N 0.771 121.091 120.300 0.032 0.000 2.373 255 Y HA -0.066 4.485 4.550 0.001 0.000 0.293 255 Y C 2.452 178.161 175.900 -0.319 0.000 1.129 255 Y CA 0.101 58.089 58.100 -0.187 0.000 1.226 255 Y CB -0.910 37.283 38.460 -0.445 0.000 1.000 255 Y HN -0.089 nan 8.280 nan 0.000 0.549 256 V N -1.537 118.289 119.914 -0.146 0.000 2.626 256 V HA -0.199 3.921 4.120 0.001 0.000 0.252 256 V C 1.922 177.710 176.094 -0.510 0.000 1.067 256 V CA 1.987 64.101 62.300 -0.311 0.000 1.081 256 V CB -0.664 31.000 31.823 -0.264 0.000 0.686 256 V HN 0.373 nan 8.190 nan 0.000 0.468 257 E N 1.284 121.166 120.200 -0.529 0.000 2.077 257 E HA -0.169 4.182 4.350 0.001 0.000 0.193 257 E C 2.209 178.693 176.600 -0.193 0.000 0.989 257 E CA 1.464 57.484 56.400 -0.633 0.000 0.800 257 E CB -0.391 29.169 29.700 -0.234 0.000 0.746 257 E HN 0.693 nan 8.360 nan 0.000 0.452 258 A N 0.895 123.538 122.820 -0.294 0.000 1.940 258 A HA -0.213 4.107 4.320 0.001 0.000 0.219 258 A C 2.186 179.586 177.584 -0.307 0.000 1.176 258 A CA 1.825 53.559 52.037 -0.506 0.000 0.631 258 A CB -0.557 17.735 19.000 -1.181 0.000 0.814 258 A HN 0.330 nan 8.150 nan 0.000 0.446 259 M N -2.521 116.889 119.600 -0.317 0.000 2.080 259 M HA -0.182 4.299 4.480 0.001 0.000 0.260 259 M C 2.162 178.457 176.300 -0.007 0.000 1.068 259 M CA 2.052 57.137 55.300 -0.358 0.000 1.109 259 M CB -0.493 31.655 32.600 -0.754 0.000 1.342 259 M HN 0.728 nan 8.290 nan 0.000 0.405 260 W N 1.476 122.710 121.300 -0.111 0.000 2.388 260 W HA -0.097 4.564 4.660 0.001 0.000 0.294 260 W C 1.765 178.350 176.519 0.110 0.000 1.212 260 W CA 1.211 58.626 57.345 0.118 0.000 1.271 260 W CB -0.264 29.308 29.460 0.187 0.000 1.126 260 W HN 0.039 nan 8.180 nan 0.000 0.535 261 L N 0.290 121.515 121.223 0.003 0.000 2.079 261 L HA -0.292 4.048 4.340 0.001 0.000 0.210 261 L C 2.561 179.296 176.870 -0.225 0.000 1.081 261 L CA 1.657 56.377 54.840 -0.201 0.000 0.752 261 L CB -0.759 41.272 42.059 -0.047 0.000 0.896 261 L HN 0.057 nan 8.230 nan 0.000 0.433 262 M N -1.180 118.340 119.600 -0.133 0.000 2.213 262 M HA -0.201 4.280 4.480 0.001 0.000 0.263 262 M C 1.658 178.043 176.300 0.141 0.000 1.062 262 M CA 1.325 56.629 55.300 0.006 0.000 1.105 262 M CB -0.131 32.567 32.600 0.164 0.000 1.385 262 M HN 0.188 nan 8.290 nan 0.000 0.417 263 L N -0.248 120.984 121.223 0.016 0.000 2.558 263 L HA -0.008 4.333 4.340 0.001 0.000 0.225 263 L C 2.117 178.841 176.870 -0.243 0.000 1.128 263 L CA 1.196 56.029 54.840 -0.013 0.000 0.868 263 L CB -0.559 41.441 42.059 -0.100 0.000 1.006 263 L HN 0.262 nan 8.230 nan 0.000 0.454 264 Q N -1.208 118.396 119.800 -0.327 0.000 2.408 264 Q HA 0.073 4.414 4.340 0.001 0.000 0.205 264 Q C 0.537 176.454 176.000 -0.137 0.000 0.919 264 Q CA -0.111 55.472 55.803 -0.367 0.000 0.932 264 Q CB 0.012 28.371 28.738 -0.633 0.000 1.058 264 Q HN 0.362 nan 8.270 nan 0.000 0.517 265 N N 1.772 120.479 118.700 0.011 0.000 2.395 265 N HA -0.082 4.658 4.740 0.001 0.000 0.246 265 N C 0.390 176.037 175.510 0.228 0.000 1.246 265 N CA 0.331 53.467 53.050 0.143 0.000 0.879 265 N CB 0.734 39.373 38.487 0.253 0.000 1.098 265 N HN -0.134 nan 8.380 nan 0.000 0.444 266 D N -0.055 120.451 120.400 0.177 0.000 2.117 266 D HA -0.102 4.539 4.640 0.001 0.000 0.197 266 D C 0.080 176.561 176.300 0.303 0.000 0.987 266 D CA 1.396 55.503 54.000 0.179 0.000 0.829 266 D CB 0.103 40.969 40.800 0.110 0.000 0.961 266 D HN 0.671 nan 8.370 nan 0.000 0.460 267 E N 0.137 120.484 120.200 0.244 0.000 2.244 267 E HA 0.332 4.682 4.350 0.001 0.000 0.266 267 E C -2.790 173.720 176.600 -0.150 0.000 0.914 267 E CA -2.399 54.063 56.400 0.103 0.000 0.794 267 E CB 1.394 31.102 29.700 0.012 0.000 1.210 267 E HN -0.098 nan 8.360 nan 0.000 0.414 268 P HA 0.230 nan 4.420 nan 0.000 0.279 268 P C -0.871 176.176 177.300 -0.422 0.000 1.318 268 P CA 0.134 62.616 63.100 -1.028 0.000 0.819 268 P CB 0.471 31.327 31.700 -1.407 0.000 0.927 269 E N 1.970 122.043 120.200 -0.211 0.000 2.359 269 E HA 0.368 4.719 4.350 0.001 0.000 0.266 269 E C -0.750 175.679 176.600 -0.285 0.000 0.920 269 E CA -0.948 55.278 56.400 -0.289 0.000 0.788 269 E CB 1.402 30.837 29.700 -0.442 0.000 1.279 269 E HN 0.395 nan 8.360 nan 0.000 0.438 270 D N 0.898 121.065 120.400 -0.387 0.000 2.175 270 D HA 0.407 5.048 4.640 0.001 0.000 0.248 270 D C -0.884 175.213 176.300 -0.338 0.000 1.047 270 D CA 0.094 53.962 54.000 -0.220 0.000 0.883 270 D CB 0.839 41.554 40.800 -0.142 0.000 1.180 270 D HN 0.187 nan 8.370 nan 0.000 0.438 271 F N 0.073 120.041 119.950 0.030 0.000 2.569 271 F HA 0.238 4.766 4.527 0.001 0.000 0.312 271 F C 0.079 175.926 175.800 0.079 0.000 1.109 271 F CA -1.104 56.923 58.000 0.045 0.000 0.919 271 F CB 1.652 40.652 39.000 0.000 0.000 1.211 271 F HN -0.055 nan 8.300 nan 0.000 0.446 272 V N 4.745 124.849 119.914 0.317 0.000 2.583 272 V HA 0.333 4.454 4.120 0.001 0.000 0.287 272 V C -0.195 175.982 176.094 0.138 0.000 1.051 272 V CA -0.253 62.234 62.300 0.311 0.000 1.010 272 V CB 1.142 33.167 31.823 0.337 0.000 0.988 272 V HN 0.385 nan 8.190 nan 0.000 0.478 273 I N 4.357 124.964 120.570 0.061 0.000 2.447 273 I HA 0.820 4.991 4.170 0.001 0.000 0.287 273 I C 0.128 176.168 176.117 -0.128 0.000 1.023 273 I CA -0.128 60.952 61.300 -0.366 0.000 1.083 273 I CB 1.189 38.719 38.000 -0.783 0.000 1.245 273 I HN 0.776 nan 8.210 nan 0.000 0.434 274 A N 4.103 126.898 122.820 -0.041 0.000 2.511 274 A HA 0.645 4.966 4.320 0.001 0.000 0.293 274 A C 0.325 178.071 177.584 0.271 0.000 1.098 274 A CA 0.251 52.382 52.037 0.157 0.000 0.643 274 A CB 1.095 19.931 19.000 -0.273 0.000 1.302 274 A HN 0.647 nan 8.150 nan 0.000 0.446 275 T N -3.448 111.260 114.554 0.256 0.000 3.015 275 T HA 0.448 4.798 4.350 0.001 0.000 0.250 275 T C 1.604 176.348 174.700 0.073 0.000 1.057 275 T CA 1.405 63.633 62.100 0.213 0.000 1.066 275 T CB 0.296 69.325 68.868 0.268 0.000 0.959 275 T HN 2.722 nan 8.240 nan 0.000 0.488 276 G N 1.333 110.117 108.800 -0.026 0.000 2.179 276 G HA2 -0.202 3.759 3.960 0.001 0.000 0.260 276 G HA3 -0.202 3.759 3.960 0.001 0.000 0.260 276 G C -0.185 174.680 174.900 -0.058 0.000 0.977 276 G CA 0.203 45.258 45.100 -0.074 0.000 0.641 276 G HN 0.617 nan 8.290 nan 0.000 0.533 277 E N 0.009 120.196 120.200 -0.022 0.000 2.179 277 E HA 0.635 4.985 4.350 0.001 0.000 0.275 277 E C -0.152 176.356 176.600 -0.155 0.000 0.945 277 E CA -0.639 55.725 56.400 -0.061 0.000 0.792 277 E CB 2.409 32.138 29.700 0.049 0.000 1.125 277 E HN 0.182 nan 8.360 nan 0.000 0.397 278 V N 3.721 123.436 119.914 -0.331 0.000 2.581 278 V HA 0.401 4.522 4.120 0.001 0.000 0.303 278 V C -0.187 175.504 176.094 -0.672 0.000 1.041 278 V CA -0.629 61.418 62.300 -0.421 0.000 0.907 278 V CB 1.573 33.171 31.823 -0.375 0.000 0.994 278 V HN 0.593 nan 8.190 nan 0.000 0.442 279 H N 1.058 119.971 119.070 -0.260 0.000 2.980 279 H HA 0.509 5.066 4.556 0.001 0.000 0.367 279 H C -0.388 174.951 175.328 0.018 0.000 1.206 279 H CA -0.507 55.453 56.048 -0.147 0.000 1.126 279 H CB 2.426 31.919 29.762 -0.449 0.000 1.838 279 H HN 0.724 nan 8.280 nan 0.000 0.552 280 S N -0.202 115.665 115.700 0.278 0.000 2.693 280 S HA 0.256 4.727 4.470 0.001 0.000 0.276 280 S C 1.224 176.142 174.600 0.529 0.000 1.192 280 S CA -0.666 57.694 58.200 0.267 0.000 0.994 280 S CB 1.279 64.581 63.200 0.170 0.000 1.012 280 S HN 0.306 nan 8.310 nan 0.000 0.550 281 V N 1.438 121.620 119.914 0.447 0.000 2.343 281 V HA -0.133 3.987 4.120 0.001 0.000 0.247 281 V C 2.910 179.256 176.094 0.420 0.000 1.051 281 V CA 2.215 64.805 62.300 0.484 0.000 1.036 281 V CB -1.079 30.912 31.823 0.280 0.000 0.654 281 V HN 0.957 nan 8.190 nan 0.000 0.451 282 R N 0.060 120.720 120.500 0.267 0.000 2.103 282 R HA -0.248 4.093 4.340 0.001 0.000 0.242 282 R C 2.251 178.831 176.300 0.466 0.000 1.142 282 R CA 2.261 58.519 56.100 0.263 0.000 0.960 282 R CB -0.206 30.084 30.300 -0.017 0.000 0.858 282 R HN 0.634 nan 8.270 nan 0.000 0.439 283 E N -0.794 119.667 120.200 0.436 0.000 2.106 283 E HA -0.189 4.161 4.350 0.001 0.000 0.192 283 E C 1.700 178.595 176.600 0.492 0.000 0.984 283 E CA 1.161 57.831 56.400 0.450 0.000 0.806 283 E CB -0.151 29.810 29.700 0.436 0.000 0.750 283 E HN 0.340 nan 8.360 nan 0.000 0.458 284 F N 0.757 120.967 119.950 0.435 0.000 2.171 284 F HA -0.219 4.308 4.527 0.001 0.000 0.300 284 F C 2.063 177.999 175.800 0.227 0.000 1.090 284 F CA 0.881 59.051 58.000 0.283 0.000 1.293 284 F CB 0.101 39.142 39.000 0.069 0.000 1.013 284 F HN -0.171 nan 8.300 nan 0.000 0.486 285 V N 0.341 120.614 119.914 0.599 0.000 2.295 285 V HA -0.303 3.817 4.120 0.001 0.000 0.246 285 V C 2.131 178.541 176.094 0.526 0.000 1.049 285 V CA 2.327 64.995 62.300 0.612 0.000 1.024 285 V CB -0.721 31.544 31.823 0.737 0.000 0.648 285 V HN 0.328 nan 8.190 nan 0.000 0.447 286 E N 0.065 120.536 120.200 0.453 0.000 2.058 286 E HA -0.247 4.103 4.350 0.001 0.000 0.194 286 E C 2.308 179.034 176.600 0.209 0.000 0.997 286 E CA 1.394 57.978 56.400 0.307 0.000 0.801 286 E CB -0.195 29.686 29.700 0.301 0.000 0.746 286 E HN 0.567 nan 8.360 nan 0.000 0.450 287 K N 0.438 120.920 120.400 0.138 0.000 2.097 287 K HA -0.051 4.269 4.320 0.001 0.000 0.205 287 K C 2.410 179.004 176.600 -0.010 0.000 1.050 287 K CA 1.107 57.398 56.287 0.008 0.000 0.938 287 K CB -0.033 32.410 32.500 -0.094 0.000 0.718 287 K HN -0.052 nan 8.250 nan 0.000 0.442 288 S N 0.955 116.621 115.700 -0.057 0.000 2.356 288 S HA -0.103 4.368 4.470 0.001 0.000 0.223 288 S C 1.742 176.315 174.600 -0.045 0.000 1.032 288 S CA 1.277 59.420 58.200 -0.094 0.000 1.005 288 S CB -0.330 62.805 63.200 -0.108 0.000 0.867 288 S HN 0.192 nan 8.310 nan 0.000 0.449 289 F N 1.551 121.522 119.950 0.035 0.000 2.171 289 F HA -0.006 4.522 4.527 0.001 0.000 0.300 289 F C 2.001 177.786 175.800 -0.025 0.000 1.090 289 F CA 0.761 58.769 58.000 0.014 0.000 1.293 289 F CB -0.420 38.587 39.000 0.011 0.000 1.013 289 F HN 0.117 nan 8.300 nan 0.000 0.486 290 L N -1.099 120.194 121.223 0.116 0.000 2.131 290 L HA -0.260 4.081 4.340 0.001 0.000 0.210 290 L C 1.929 178.716 176.870 -0.139 0.000 1.092 290 L CA 1.377 56.195 54.840 -0.036 0.000 0.759 290 L CB -0.708 41.276 42.059 -0.125 0.000 0.903 290 L HN 0.187 nan 8.230 nan 0.000 0.435 291 H N -0.577 118.461 119.070 -0.053 0.000 2.559 291 H HA -0.005 4.552 4.556 0.001 0.000 0.273 291 H C 1.591 176.860 175.328 -0.097 0.000 1.000 291 H CA 0.862 56.863 56.048 -0.078 0.000 1.195 291 H CB 0.141 29.818 29.762 -0.141 0.000 1.368 291 H HN 0.447 nan 8.280 nan 0.000 0.592 292 I N -4.689 115.869 120.570 -0.019 0.000 3.927 292 I HA 0.447 4.618 4.170 0.001 0.000 0.332 292 I C 1.113 177.223 176.117 -0.012 0.000 1.485 292 I CA 0.229 61.455 61.300 -0.123 0.000 1.131 292 I CB 0.762 38.702 38.000 -0.100 0.000 1.092 292 I HN 0.100 nan 8.210 nan 0.000 0.410 293 G N 1.533 110.337 108.800 0.007 0.000 2.132 293 G HA2 -0.234 3.726 3.960 0.001 0.000 0.228 293 G HA3 -0.234 3.726 3.960 0.001 0.000 0.228 293 G C -0.091 174.853 174.900 0.073 0.000 1.000 293 G CA -0.113 45.007 45.100 0.032 0.000 0.693 293 G HN 0.520 nan 8.290 nan 0.000 0.515 294 K N -0.081 120.386 120.400 0.112 0.000 2.375 294 K HA 0.636 4.956 4.320 0.001 0.000 0.249 294 K C -0.709 175.931 176.600 0.067 0.000 0.942 294 K CA -0.630 55.728 56.287 0.118 0.000 0.806 294 K CB 1.896 34.533 32.500 0.229 0.000 1.227 294 K HN 0.045 nan 8.250 nan 0.000 0.430 295 T N 2.921 117.468 114.554 -0.011 0.000 2.772 295 T HA 0.361 4.712 4.350 0.001 0.000 0.288 295 T C -0.084 174.507 174.700 -0.182 0.000 0.994 295 T CA -0.644 61.418 62.100 -0.064 0.000 0.951 295 T CB 0.356 69.195 68.868 -0.047 0.000 0.933 295 T HN 0.247 nan 8.240 nan 0.000 0.447 296 I N 3.984 124.377 120.570 -0.294 0.000 2.428 296 I HA 0.352 4.523 4.170 0.001 0.000 0.289 296 I C -0.013 175.785 176.117 -0.532 0.000 1.019 296 I CA -0.482 60.477 61.300 -0.568 0.000 1.351 296 I CB 1.368 38.846 38.000 -0.869 0.000 1.412 296 I HN 0.297 nan 8.210 nan 0.000 0.513 297 V N 6.386 125.988 119.914 -0.521 0.000 2.483 297 V HA 0.314 4.435 4.120 0.001 0.000 0.297 297 V C -0.713 175.194 176.094 -0.312 0.000 1.027 297 V CA -0.803 61.304 62.300 -0.321 0.000 0.855 297 V CB 1.516 33.248 31.823 -0.152 0.000 0.995 297 V HN 0.628 nan 8.190 nan 0.000 0.424 298 W N 3.268 124.559 121.300 -0.015 0.000 2.251 298 W HA 0.634 5.294 4.660 0.000 0.000 0.329 298 W C 0.504 177.019 176.519 -0.007 0.000 1.234 298 W CA -0.265 57.074 57.345 -0.010 0.000 1.228 298 W CB 0.763 30.230 29.460 0.011 0.000 1.135 298 W HN 0.672 nan 8.180 nan 0.000 0.576 299 E N 1.858 122.219 120.200 0.268 0.000 2.366 299 E HA 0.709 5.060 4.350 0.001 0.000 0.278 299 E C 0.038 176.714 176.600 0.127 0.000 0.923 299 E CA -0.958 55.529 56.400 0.145 0.000 0.761 299 E CB 1.757 31.504 29.700 0.079 0.000 1.231 299 E HN 0.721 nan 8.360 nan 0.000 0.443 300 G N 1.468 110.318 108.800 0.083 0.000 2.757 300 G HA2 -0.104 3.856 3.960 0.001 0.000 0.638 300 G HA3 -0.104 3.856 3.960 0.001 0.000 0.638 300 G C -1.199 173.732 174.900 0.052 0.000 1.344 300 G CA -0.350 44.787 45.100 0.062 0.000 0.855 300 G HN 0.624 nan 8.290 nan 0.000 0.537 301 K N 0.594 121.015 120.400 0.036 0.000 2.508 301 K HA 0.606 4.926 4.320 0.001 0.000 0.260 301 K C 0.559 177.172 176.600 0.022 0.000 0.949 301 K CA -0.617 55.683 56.287 0.022 0.000 0.834 301 K CB 1.853 34.363 32.500 0.017 0.000 1.365 301 K HN 0.778 nan 8.250 nan 0.000 0.437 302 N N 1.571 120.285 118.700 0.024 0.000 1.175 302 N HA -0.270 4.470 4.740 0.001 0.000 0.114 302 N C 0.908 176.442 175.510 0.039 0.000 0.804 302 N CA 1.793 54.865 53.050 0.037 0.000 0.858 302 N CB -0.715 37.778 38.487 0.011 0.000 1.032 302 N HN 0.937 nan 8.380 nan 0.000 0.617 303 E N 1.326 121.525 120.200 -0.002 0.000 2.472 303 E HA -0.091 4.260 4.350 0.001 0.000 0.200 303 E C 0.334 176.947 176.600 0.022 0.000 1.046 303 E CA 1.095 57.492 56.400 -0.005 0.000 0.871 303 E CB -0.412 29.243 29.700 -0.074 0.000 0.806 303 E HN 0.419 nan 8.360 nan 0.000 0.533 304 N N 1.106 119.820 118.700 0.024 0.000 2.236 304 N HA 0.001 4.741 4.740 0.001 0.000 0.196 304 N C -0.015 175.527 175.510 0.054 0.000 1.114 304 N CA -0.010 53.059 53.050 0.033 0.000 0.859 304 N CB 0.594 39.094 38.487 0.022 0.000 0.982 304 N HN 0.382 nan 8.380 nan 0.000 0.493 305 E N 1.372 121.611 120.200 0.065 0.000 2.392 305 E HA 0.186 4.537 4.350 0.001 0.000 0.264 305 E C -0.444 176.247 176.600 0.152 0.000 1.024 305 E CA -0.279 56.179 56.400 0.098 0.000 0.903 305 E CB 0.785 30.519 29.700 0.057 0.000 0.963 305 E HN -0.057 nan 8.360 nan 0.000 0.432 306 V N 0.469 120.512 119.914 0.215 0.000 3.007 306 V HA 0.822 4.942 4.120 0.001 0.000 0.311 306 V C -0.091 176.173 176.094 0.283 0.000 1.120 306 V CA -0.586 61.838 62.300 0.207 0.000 0.980 306 V CB 1.800 33.668 31.823 0.075 0.000 1.033 306 V HN 0.691 nan 8.190 nan 0.000 0.429 307 G N 1.706 110.547 108.800 0.068 0.000 2.422 307 G HA2 0.671 4.632 3.960 0.001 0.000 0.317 307 G HA3 0.671 4.632 3.960 0.001 0.000 0.317 307 G C -0.760 173.904 174.900 -0.394 0.000 1.210 307 G CA -0.820 43.994 45.100 -0.476 0.000 0.930 307 G HN 1.002 nan 8.290 nan 0.000 0.468 308 R N 1.753 122.024 120.500 -0.382 0.000 2.637 308 R HA 0.450 4.790 4.340 0.001 0.000 0.291 308 R C -0.349 175.763 176.300 -0.313 0.000 0.963 308 R CA -0.674 55.242 56.100 -0.306 0.000 0.901 308 R CB 1.574 31.758 30.300 -0.192 0.000 1.160 308 R HN 0.550 nan 8.270 nan 0.000 0.457 309 C N 4.994 124.138 119.300 -0.260 0.000 2.651 309 C HA 0.074 4.534 4.460 0.001 0.000 0.410 309 C C 1.824 176.743 174.990 -0.117 0.000 1.372 309 C CA 0.050 58.982 59.018 -0.143 0.000 1.707 309 C CB -0.334 27.400 27.740 -0.009 0.000 2.501 309 C HN 1.085 nan 8.230 nan 0.000 0.598 310 K N 3.018 123.354 120.400 -0.106 0.000 2.032 310 K HA -0.199 4.122 4.320 0.001 0.000 0.209 310 K C 2.058 178.633 176.600 -0.042 0.000 1.048 310 K CA 2.407 58.650 56.287 -0.073 0.000 0.927 310 K CB -0.122 32.340 32.500 -0.063 0.000 0.712 310 K HN 0.935 nan 8.250 nan 0.000 0.441 311 E N -0.596 119.591 120.200 -0.021 0.000 2.028 311 E HA -0.141 4.210 4.350 0.001 0.000 0.190 311 E C 1.692 178.290 176.600 -0.004 0.000 0.984 311 E CA 1.764 58.161 56.400 -0.004 0.000 0.800 311 E CB 0.016 29.724 29.700 0.015 0.000 0.758 311 E HN 0.479 nan 8.360 nan 0.000 0.448 312 T N -3.382 111.174 114.554 0.002 0.000 3.067 312 T HA 0.209 4.559 4.350 0.001 0.000 0.257 312 T C 1.522 176.200 174.700 -0.037 0.000 1.105 312 T CA 0.713 62.812 62.100 -0.002 0.000 1.104 312 T CB 0.315 69.201 68.868 0.030 0.000 0.925 312 T HN 0.399 nan 8.240 nan 0.000 0.498 313 G N 1.639 110.401 108.800 -0.063 0.000 2.168 313 G HA2 -0.265 3.695 3.960 0.001 0.000 0.263 313 G HA3 -0.265 3.695 3.960 0.001 0.000 0.263 313 G C -0.004 174.814 174.900 -0.136 0.000 0.977 313 G CA 0.330 45.378 45.100 -0.087 0.000 0.659 313 G HN 0.674 nan 8.290 nan 0.000 0.533 314 K N 0.123 120.401 120.400 -0.202 0.000 2.185 314 K HA 0.510 4.831 4.320 0.001 0.000 0.271 314 K C 0.386 176.694 176.600 -0.488 0.000 1.013 314 K CA -0.675 55.420 56.287 -0.320 0.000 0.943 314 K CB 2.112 34.393 32.500 -0.365 0.000 0.998 314 K HN 0.012 nan 8.250 nan 0.000 0.468 315 V N 4.351 124.057 119.914 -0.347 0.000 2.455 315 V HA 0.017 4.137 4.120 0.001 0.000 0.273 315 V C 0.720 176.640 176.094 -0.289 0.000 1.045 315 V CA -0.031 62.106 62.300 -0.271 0.000 0.976 315 V CB 0.480 32.233 31.823 -0.117 0.000 0.993 315 V HN 0.775 nan 8.190 nan 0.000 0.475 316 H N 2.881 121.900 119.070 -0.086 0.000 3.058 316 H HA 0.367 4.924 4.556 0.002 0.000 0.258 316 H C -0.136 175.186 175.328 -0.010 0.000 1.015 316 H CA 0.358 56.422 56.048 0.027 0.000 1.210 316 H CB 1.512 31.307 29.762 0.054 0.000 1.481 316 H HN 0.393 nan 8.280 nan 0.000 0.492 317 V N 1.997 121.883 119.914 -0.045 0.000 2.638 317 V HA 0.389 4.510 4.120 0.001 0.000 0.306 317 V C 0.178 176.255 176.094 -0.029 0.000 1.052 317 V CA -0.702 61.488 62.300 -0.182 0.000 0.885 317 V CB 2.195 33.931 31.823 -0.145 0.000 0.999 317 V HN 0.382 nan 8.190 nan 0.000 0.424 318 T N 1.101 115.633 114.554 -0.036 0.000 2.858 318 T HA 0.849 5.200 4.350 0.001 0.000 0.285 318 T C -0.923 173.828 174.700 0.084 0.000 1.052 318 T CA -0.838 61.297 62.100 0.057 0.000 1.009 318 T CB 2.018 70.925 68.868 0.065 0.000 1.241 318 T HN 0.336 nan 8.240 nan 0.000 0.542 319 V N 1.262 121.248 119.914 0.119 0.000 2.604 319 V HA 0.662 4.783 4.120 0.001 0.000 0.305 319 V C -1.096 175.101 176.094 0.172 0.000 1.043 319 V CA -0.580 61.821 62.300 0.168 0.000 0.888 319 V CB 1.732 33.651 31.823 0.160 0.000 0.995 319 V HN 1.063 nan 8.190 nan 0.000 0.429 320 D N 3.090 123.646 120.400 0.259 0.000 2.788 320 D HA 0.350 4.990 4.640 0.001 0.000 0.247 320 D C 0.658 177.039 176.300 0.135 0.000 1.236 320 D CA -0.476 53.622 54.000 0.163 0.000 0.898 320 D CB 2.204 43.118 40.800 0.190 0.000 1.401 320 D HN 0.358 nan 8.370 nan 0.000 0.549 321 L N 3.409 124.589 121.223 -0.072 0.000 2.349 321 L HA -0.165 4.176 4.340 0.001 0.000 0.220 321 L C 2.367 179.183 176.870 -0.090 0.000 1.130 321 L CA 0.932 55.627 54.840 -0.242 0.000 0.791 321 L CB -0.222 41.636 42.059 -0.336 0.000 0.918 321 L HN 0.456 nan 8.230 nan 0.000 0.444 322 K N -0.504 119.798 120.400 -0.163 0.000 2.362 322 K HA -0.187 4.133 4.320 0.001 0.000 0.200 322 K C 1.268 177.690 176.600 -0.298 0.000 1.046 322 K CA 1.391 57.515 56.287 -0.272 0.000 0.952 322 K CB -0.279 31.976 32.500 -0.408 0.000 0.753 322 K HN 0.324 nan 8.250 nan 0.000 0.466 323 Y N -0.210 120.194 120.300 0.172 0.000 2.466 323 Y HA 0.142 4.692 4.550 0.000 0.000 0.272 323 Y C 0.256 176.269 175.900 0.188 0.000 1.169 323 Y CA -0.937 57.263 58.100 0.168 0.000 1.285 323 Y CB 0.146 38.699 38.460 0.155 0.000 1.078 323 Y HN -0.105 nan 8.280 nan 0.000 0.523 324 Y N 0.960 121.306 120.300 0.075 0.000 2.330 324 Y HA 0.287 4.837 4.550 0.001 0.000 0.341 324 Y C 0.438 176.310 175.900 -0.047 0.000 1.278 324 Y CA -0.851 57.265 58.100 0.027 0.000 1.453 324 Y CB 0.462 38.915 38.460 -0.012 0.000 1.342 324 Y HN -0.093 nan 8.280 nan 0.000 0.590 325 R N 1.817 122.328 120.500 0.019 0.000 2.532 325 R HA 0.351 4.691 4.340 0.001 0.000 0.295 325 R C -1.747 174.431 176.300 -0.204 0.000 0.968 325 R CA -1.716 54.272 56.100 -0.187 0.000 0.916 325 R CB 0.480 30.745 30.300 -0.058 0.000 1.124 325 R HN 0.327 nan 8.270 nan 0.000 0.463 326 P HA -0.131 nan 4.420 nan 0.000 0.216 326 P C -0.282 176.985 177.300 -0.054 0.000 1.153 326 P CA 1.367 64.321 63.100 -0.243 0.000 0.858 326 P CB 0.304 31.784 31.700 -0.367 0.000 0.789 327 T N -2.674 111.888 114.554 0.013 0.000 2.991 327 T HA 0.463 4.813 4.350 0.001 0.000 0.347 327 T C -0.470 174.327 174.700 0.160 0.000 1.122 327 T CA -0.881 61.307 62.100 0.147 0.000 1.062 327 T CB 1.262 70.285 68.868 0.260 0.000 1.043 327 T HN -0.180 nan 8.240 nan 0.000 0.491 328 E N 2.052 122.309 120.200 0.094 0.000 2.392 328 E HA 0.378 4.728 4.350 0.001 0.000 0.259 328 E C -0.767 175.887 176.600 0.089 0.000 1.108 328 E CA -0.573 55.873 56.400 0.077 0.000 0.916 328 E CB 0.820 30.535 29.700 0.026 0.000 0.989 328 E HN 0.463 nan 8.360 nan 0.000 0.432 329 V N 4.849 124.810 119.914 0.079 0.000 2.294 329 V HA 0.113 4.234 4.120 0.001 0.000 0.272 329 V C 0.123 176.251 176.094 0.056 0.000 1.027 329 V CA -0.410 61.937 62.300 0.079 0.000 0.823 329 V CB 1.191 33.064 31.823 0.083 0.000 1.030 329 V HN 0.722 nan 8.190 nan 0.000 0.457 330 D N 3.193 123.638 120.400 0.074 0.000 2.183 330 D HA 0.017 4.658 4.640 0.001 0.000 0.203 330 D C 0.091 176.479 176.300 0.145 0.000 0.969 330 D CA 1.522 55.574 54.000 0.086 0.000 0.842 330 D CB 0.489 41.340 40.800 0.084 0.000 0.957 330 D HN 0.442 nan 8.370 nan 0.000 0.484 331 F N 0.123 120.058 119.950 -0.025 0.000 2.615 331 F HA 0.419 4.946 4.527 0.001 0.000 0.312 331 F C -1.955 173.848 175.800 0.006 0.000 1.119 331 F CA -0.831 57.149 58.000 -0.032 0.000 0.979 331 F CB 1.357 40.337 39.000 -0.033 0.000 1.266 331 F HN -0.347 nan 8.300 nan 0.000 0.444 332 L N 5.518 126.400 121.223 -0.570 0.000 2.464 332 L HA 0.547 4.888 4.340 0.001 0.000 0.266 332 L C -1.416 175.218 176.870 -0.395 0.000 0.965 332 L CA -0.571 54.171 54.840 -0.163 0.000 0.833 332 L CB 2.369 44.460 42.059 0.053 0.000 1.296 332 L HN 0.681 nan 8.230 nan 0.000 0.405 333 Q N 1.868 121.596 119.800 -0.119 0.000 2.334 333 Q HA 0.495 4.836 4.340 0.001 0.000 0.249 333 Q C -1.027 174.728 176.000 -0.408 0.000 0.909 333 Q CA -0.474 55.172 55.803 -0.262 0.000 0.823 333 Q CB 2.268 30.923 28.738 -0.139 0.000 1.353 333 Q HN 0.811 nan 8.270 nan 0.000 0.433 334 G N 1.885 110.114 108.800 -0.952 0.000 2.400 334 G HA2 0.318 4.278 3.960 0.001 0.000 0.301 334 G HA3 0.318 4.278 3.960 0.001 0.000 0.301 334 G C -0.966 173.645 174.900 -0.481 0.000 1.154 334 G CA -0.192 44.175 45.100 -1.222 0.000 0.852 334 G HN 0.590 nan 8.290 nan 0.000 0.511 335 D N 0.458 120.687 120.400 -0.285 0.000 2.441 335 D HA 0.194 4.835 4.640 0.001 0.000 0.231 335 D C 0.817 177.095 176.300 -0.037 0.000 1.073 335 D CA -0.854 53.077 54.000 -0.114 0.000 0.850 335 D CB 0.688 41.445 40.800 -0.071 0.000 1.062 335 D HN 0.360 nan 8.370 nan 0.000 0.524 336 C N 2.480 121.787 119.300 0.011 0.000 2.395 336 C HA 0.380 4.840 4.460 0.001 0.000 0.315 336 C C 1.705 176.771 174.990 0.127 0.000 1.399 336 C CA -0.502 58.571 59.018 0.092 0.000 1.788 336 C CB -1.435 26.384 27.740 0.132 0.000 2.564 336 C HN 0.540 nan 8.230 nan 0.000 0.552 337 T N 1.434 116.041 114.554 0.088 0.000 2.665 337 T HA -0.249 4.101 4.350 0.001 0.000 0.268 337 T C 1.935 176.712 174.700 0.128 0.000 1.035 337 T CA 2.306 64.459 62.100 0.088 0.000 1.151 337 T CB -0.176 68.726 68.868 0.057 0.000 0.862 337 T HN 0.800 nan 8.240 nan 0.000 0.438 338 K N 0.894 121.384 120.400 0.151 0.000 2.009 338 K HA -0.104 4.217 4.320 0.001 0.000 0.210 338 K C 2.537 179.343 176.600 0.343 0.000 1.049 338 K CA 1.423 57.839 56.287 0.214 0.000 0.929 338 K CB -0.379 32.226 32.500 0.175 0.000 0.714 338 K HN 0.289 nan 8.250 nan 0.000 0.440 339 A N 1.433 124.472 122.820 0.365 0.000 1.933 339 A HA -0.186 4.134 4.320 0.001 0.000 0.218 339 A C 1.898 179.567 177.584 0.142 0.000 1.175 339 A CA 1.707 53.849 52.037 0.176 0.000 0.628 339 A CB -0.367 18.655 19.000 0.036 0.000 0.814 339 A HN 0.338 nan 8.150 nan 0.000 0.444 340 K N -0.824 119.686 120.400 0.184 0.000 2.057 340 K HA -0.207 4.113 4.320 0.001 0.000 0.207 340 K C 2.392 179.057 176.600 0.109 0.000 1.049 340 K CA 1.653 58.028 56.287 0.147 0.000 0.931 340 K CB -0.178 32.389 32.500 0.113 0.000 0.714 340 K HN 0.692 nan 8.250 nan 0.000 0.440 341 Q N 1.301 121.172 119.800 0.118 0.000 2.016 341 Q HA -0.132 4.208 4.340 0.001 0.000 0.200 341 Q C 1.704 177.772 176.000 0.113 0.000 0.978 341 Q CA 1.576 57.441 55.803 0.103 0.000 0.833 341 Q CB 0.238 29.038 28.738 0.102 0.000 0.895 341 Q HN 0.165 nan 8.270 nan 0.000 0.427 342 K N -0.403 120.094 120.400 0.162 0.000 2.186 342 K HA 0.044 4.365 4.320 0.001 0.000 0.202 342 K C 1.803 178.447 176.600 0.073 0.000 1.052 342 K CA 0.616 57.000 56.287 0.162 0.000 0.965 342 K CB 0.353 33.051 32.500 0.330 0.000 0.746 342 K HN 0.255 nan 8.250 nan 0.000 0.457 343 L N -0.147 121.074 121.223 -0.003 0.000 2.590 343 L HA 0.118 4.459 4.340 0.001 0.000 0.227 343 L C 0.461 177.364 176.870 0.055 0.000 1.099 343 L CA -0.088 54.720 54.840 -0.054 0.000 0.872 343 L CB -0.210 41.712 42.059 -0.230 0.000 1.088 343 L HN 0.327 nan 8.230 nan 0.000 0.479 344 N N -0.234 118.514 118.700 0.080 0.000 2.754 344 N HA -0.246 4.494 4.740 0.001 0.000 0.248 344 N C -0.331 175.249 175.510 0.117 0.000 1.093 344 N CA 0.013 53.114 53.050 0.085 0.000 0.699 344 N CB -0.491 38.037 38.487 0.069 0.000 1.016 344 N HN 0.438 nan 8.380 nan 0.000 0.552 345 W N 1.621 122.891 121.300 -0.050 0.000 2.449 345 W HA 0.605 5.265 4.660 0.001 0.000 0.331 345 W C -0.258 176.231 176.519 -0.049 0.000 1.119 345 W CA -0.358 56.953 57.345 -0.057 0.000 1.240 345 W CB 0.931 30.322 29.460 -0.115 0.000 1.251 345 W HN 0.095 nan 8.180 nan 0.000 0.576 346 K N 6.657 126.433 120.400 -1.040 0.000 2.543 346 K HA 0.441 4.762 4.320 0.001 0.000 0.255 346 K C -2.781 172.934 176.600 -1.473 0.000 0.934 346 K CA -1.954 53.711 56.287 -1.036 0.000 0.810 346 K CB 1.947 34.182 32.500 -0.442 0.000 1.315 346 K HN 0.175 nan 8.250 nan 0.000 0.433 347 P HA 0.160 nan 4.420 nan 0.000 0.271 347 P C -0.458 176.653 177.300 -0.315 0.000 1.218 347 P CA -0.228 62.483 63.100 -0.647 0.000 0.780 347 P CB 1.033 32.637 31.700 -0.159 0.000 0.901 348 R N 0.990 121.390 120.500 -0.167 0.000 2.142 348 R HA 0.178 4.519 4.340 0.001 0.000 0.204 348 R C 0.290 176.558 176.300 -0.053 0.000 1.059 348 R CA 0.424 56.453 56.100 -0.118 0.000 1.055 348 R CB -0.467 29.764 30.300 -0.116 0.000 0.976 348 R HN 0.302 nan 8.270 nan 0.000 0.483 349 V N 2.285 122.194 119.914 -0.007 0.000 2.432 349 V HA 0.437 4.558 4.120 0.001 0.000 0.275 349 V C 0.433 176.586 176.094 0.097 0.000 1.043 349 V CA -0.778 61.536 62.300 0.023 0.000 0.925 349 V CB 1.212 33.050 31.823 0.025 0.000 0.985 349 V HN 0.232 nan 8.190 nan 0.000 0.466 350 A N 3.627 126.497 122.820 0.084 0.000 2.269 350 A HA 0.618 4.939 4.320 0.001 0.000 0.319 350 A C 0.713 178.402 177.584 0.174 0.000 1.110 350 A CA -0.497 51.631 52.037 0.151 0.000 0.847 350 A CB 0.338 19.415 19.000 0.127 0.000 1.161 350 A HN 0.813 nan 8.150 nan 0.000 0.497 351 F N 0.452 120.445 119.950 0.071 0.000 2.063 351 F HA -0.324 4.204 4.527 0.001 0.000 0.298 351 F C 1.793 177.516 175.800 -0.129 0.000 1.105 351 F CA 2.771 60.759 58.000 -0.021 0.000 1.215 351 F CB 0.094 39.010 39.000 -0.141 0.000 0.972 351 F HN 0.689 nan 8.300 nan 0.000 0.483 352 D N -0.065 120.297 120.400 -0.062 0.000 2.149 352 D HA -0.216 4.425 4.640 0.001 0.000 0.198 352 D C 2.061 178.210 176.300 -0.252 0.000 0.990 352 D CA 1.632 55.514 54.000 -0.198 0.000 0.839 352 D CB -0.457 40.336 40.800 -0.011 0.000 0.948 352 D HN 0.397 nan 8.370 nan 0.000 0.460 353 E N 0.495 120.601 120.200 -0.157 0.000 2.152 353 E HA -0.103 4.248 4.350 0.001 0.000 0.192 353 E C 1.957 178.422 176.600 -0.225 0.000 0.983 353 E CA 0.214 56.513 56.400 -0.169 0.000 0.818 353 E CB -0.267 29.382 29.700 -0.085 0.000 0.758 353 E HN 0.155 nan 8.360 nan 0.000 0.467 354 L N -0.507 120.586 121.223 -0.216 0.000 2.056 354 L HA -0.091 4.250 4.340 0.001 0.000 0.207 354 L C 2.094 178.734 176.870 -0.383 0.000 1.078 354 L CA 1.343 56.065 54.840 -0.197 0.000 0.749 354 L CB -0.444 41.539 42.059 -0.127 0.000 0.901 354 L HN 0.069 nan 8.230 nan 0.000 0.433 355 V N 0.157 119.672 119.914 -0.664 0.000 2.343 355 V HA -0.268 3.852 4.120 0.001 0.000 0.247 355 V C 2.770 178.443 176.094 -0.702 0.000 1.051 355 V CA 2.112 63.922 62.300 -0.817 0.000 1.036 355 V CB -0.836 30.306 31.823 -1.136 0.000 0.654 355 V HN 0.549 nan 8.190 nan 0.000 0.451 356 R N 0.213 120.231 120.500 -0.804 0.000 2.081 356 R HA -0.228 4.113 4.340 0.001 0.000 0.235 356 R C 2.384 178.205 176.300 -0.798 0.000 1.131 356 R CA 2.132 57.525 56.100 -1.179 0.000 0.960 356 R CB -0.316 29.363 30.300 -1.033 0.000 0.856 356 R HN 0.671 nan 8.270 nan 0.000 0.436 357 E N 0.242 120.157 120.200 -0.474 0.000 2.051 357 E HA -0.227 4.124 4.350 0.001 0.000 0.192 357 E C 2.050 178.534 176.600 -0.194 0.000 0.991 357 E CA 1.631 57.876 56.400 -0.260 0.000 0.799 357 E CB -0.045 29.585 29.700 -0.117 0.000 0.748 357 E HN 0.414 nan 8.360 nan 0.000 0.449 358 M N -0.027 119.446 119.600 -0.212 0.000 2.132 358 M HA -0.152 4.328 4.480 0.001 0.000 0.263 358 M C 2.347 178.566 176.300 -0.135 0.000 1.065 358 M CA 1.020 56.237 55.300 -0.138 0.000 1.122 358 M CB -0.011 32.529 32.600 -0.101 0.000 1.365 358 M HN 0.063 nan 8.290 nan 0.000 0.411 359 V N -0.486 119.302 119.914 -0.210 0.000 2.307 359 V HA -0.284 3.837 4.120 0.001 0.000 0.245 359 V C 2.059 178.129 176.094 -0.039 0.000 1.045 359 V CA 1.875 64.083 62.300 -0.152 0.000 1.024 359 V CB -1.005 30.697 31.823 -0.200 0.000 0.651 359 V HN 0.494 nan 8.190 nan 0.000 0.449 360 H N -0.293 118.655 119.070 -0.203 0.000 2.353 360 H HA -0.107 4.450 4.556 0.001 0.000 0.300 360 H C 2.336 177.598 175.328 -0.109 0.000 1.090 360 H CA 1.057 57.011 56.048 -0.157 0.000 1.327 360 H CB 0.050 29.717 29.762 -0.158 0.000 1.383 360 H HN 0.478 nan 8.280 nan 0.000 0.508 361 A N 0.944 123.782 122.820 0.030 0.000 1.930 361 A HA -0.172 4.149 4.320 0.001 0.000 0.217 361 A C 1.836 179.410 177.584 -0.016 0.000 1.175 361 A CA 1.806 53.844 52.037 0.000 0.000 0.627 361 A CB -0.162 18.833 19.000 -0.008 0.000 0.815 361 A HN 0.306 nan 8.150 nan 0.000 0.443 362 D N -0.512 119.870 120.400 -0.030 0.000 2.224 362 D HA -0.042 4.598 4.640 0.001 0.000 0.205 362 D C 2.023 178.308 176.300 -0.024 0.000 0.965 362 D CA 0.908 54.885 54.000 -0.037 0.000 0.852 362 D CB -0.116 40.647 40.800 -0.063 0.000 0.947 362 D HN 0.203 nan 8.370 nan 0.000 0.494 363 V N 1.368 121.272 119.914 -0.017 0.000 2.343 363 V HA -0.181 3.940 4.120 0.001 0.000 0.247 363 V C 2.377 178.477 176.094 0.010 0.000 1.051 363 V CA 1.440 63.748 62.300 0.014 0.000 1.036 363 V CB -0.197 31.614 31.823 -0.020 0.000 0.654 363 V HN 0.089 nan 8.190 nan 0.000 0.451 364 E N -0.220 119.973 120.200 -0.011 0.000 2.072 364 E HA -0.139 4.211 4.350 0.001 0.000 0.191 364 E C 2.167 178.761 176.600 -0.010 0.000 0.985 364 E CA 0.876 57.269 56.400 -0.012 0.000 0.801 364 E CB -0.421 29.266 29.700 -0.022 0.000 0.750 364 E HN 0.458 nan 8.360 nan 0.000 0.452 365 L N 0.220 121.435 121.223 -0.013 0.000 2.017 365 L HA -0.160 4.181 4.340 0.001 0.000 0.208 365 L C 2.096 178.958 176.870 -0.013 0.000 1.073 365 L CA 1.163 55.994 54.840 -0.014 0.000 0.745 365 L CB -0.147 41.901 42.059 -0.018 0.000 0.894 365 L HN 0.175 nan 8.230 nan 0.000 0.432 366 M N -1.120 118.473 119.600 -0.012 0.000 2.476 366 M HA -0.109 4.372 4.480 0.001 0.000 0.262 366 M C 2.066 178.361 176.300 -0.009 0.000 1.079 366 M CA 1.036 56.328 55.300 -0.013 0.000 1.104 366 M CB -1.059 31.530 32.600 -0.017 0.000 1.409 366 M HN 0.249 nan 8.290 nan 0.000 0.467 367 R N 0.241 120.740 120.500 -0.002 0.000 2.193 367 R HA -0.051 4.290 4.340 0.001 0.000 0.229 367 R C 0.630 176.924 176.300 -0.010 0.000 1.110 367 R CA 1.009 57.107 56.100 -0.003 0.000 0.988 367 R CB -0.371 29.931 30.300 0.003 0.000 0.871 367 R HN 0.409 nan 8.270 nan 0.000 0.458 368 T N 0.000 114.547 114.554 -0.011 0.000 3.816 368 T HA 0.000 4.351 4.350 0.001 0.000 0.228 368 T CA 0.000 62.092 62.100 -0.013 0.000 1.349 368 T CB 0.000 68.860 68.868 -0.013 0.000 0.612 368 T HN 0.000 nan 8.240 nan 0.000 0.658