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 1x8e_1_B DATA FIRST_RESID 0 DATA SEQUENCE MMYKEPFGVK VDFETGIIEG AKKSVRRLSD MEGYFVDERA WKELVEKEDP DATA SEQUENCE VVYEVYAVEQ EEKEGDLNFA TTVLYPGKVG KEFFFTKGHF HAKLDRAEVY DATA SEQUENCE VALKGKGGML LQTPEGDAKW ISMEPGTVVY VPPYWAHRTV NIGDEPFIFL DATA SEQUENCE AIYPADAGHD YGTIAEKGFS KIVIEENGEV KVVDNPRWK 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.014 176.300 -0.477 0.000 1.140 0 M CA 0.000 55.037 55.300 -0.439 0.000 0.988 0 M CB 0.000 32.077 32.600 -0.872 0.000 1.302 1 M N 2.606 121.982 119.600 -0.374 0.000 2.063 1 M HA 0.459 4.938 4.480 -0.002 0.000 0.348 1 M C -1.809 174.338 176.300 -0.256 0.000 1.180 1 M CA -0.057 55.093 55.300 -0.250 0.000 1.059 1 M CB -0.224 32.309 32.600 -0.110 0.000 1.544 1 M HN 0.635 nan 8.290 nan 0.000 0.447 2 Y N 2.926 123.237 120.300 0.018 0.000 2.387 2 Y HA 0.380 4.929 4.550 -0.003 0.000 0.336 2 Y C 0.514 176.432 175.900 0.030 0.000 1.067 2 Y CA -1.006 57.107 58.100 0.021 0.000 1.114 2 Y CB 1.410 39.881 38.460 0.017 0.000 1.208 2 Y HN 0.475 nan 8.280 nan 0.000 0.458 3 K N 1.386 121.911 120.400 0.208 0.000 2.295 3 K HA 0.058 4.377 4.320 -0.002 0.000 0.270 3 K C -0.380 176.307 176.600 0.144 0.000 1.011 3 K CA -0.459 55.917 56.287 0.149 0.000 0.953 3 K CB 0.520 33.096 32.500 0.128 0.000 0.956 3 K HN 0.503 nan 8.250 nan 0.000 0.477 4 E N 3.244 123.536 120.200 0.154 0.000 2.290 4 E HA 0.099 4.447 4.350 -0.002 0.000 0.277 4 E C -2.292 174.422 176.600 0.190 0.000 1.035 4 E CA -1.742 54.753 56.400 0.158 0.000 0.873 4 E CB 0.363 30.162 29.700 0.165 0.000 1.029 4 E HN 0.180 nan 8.360 nan 0.000 0.419 5 P HA 0.236 nan 4.420 nan 0.000 0.272 5 P C -1.094 176.275 177.300 0.114 0.000 1.230 5 P CA -0.015 63.070 63.100 -0.026 0.000 0.788 5 P CB 0.264 31.933 31.700 -0.053 0.000 0.949 6 F N -2.466 117.506 119.950 0.036 0.000 2.713 6 F HA 0.732 5.258 4.527 -0.002 0.000 0.311 6 F C -0.341 175.484 175.800 0.043 0.000 1.141 6 F CA -1.287 56.735 58.000 0.038 0.000 0.939 6 F CB 0.776 39.803 39.000 0.045 0.000 1.325 6 F HN 0.382 nan 8.300 nan 0.000 0.453 7 G N 0.453 109.428 108.800 0.293 0.000 2.410 7 G HA2 0.669 4.627 3.960 -0.002 0.000 0.330 7 G HA3 0.669 4.627 3.960 -0.002 0.000 0.330 7 G C -1.164 173.935 174.900 0.332 0.000 1.142 7 G CA -0.553 44.676 45.100 0.214 0.000 0.902 7 G HN 1.426 nan 8.290 nan 0.000 0.491 8 V N -1.348 118.733 119.914 0.279 0.000 3.141 8 V HA 0.793 4.912 4.120 -0.002 0.000 0.312 8 V C -0.770 175.397 176.094 0.121 0.000 1.157 8 V CA -1.554 60.880 62.300 0.223 0.000 1.041 8 V CB 2.099 34.114 31.823 0.320 0.000 1.071 8 V HN 0.667 nan 8.190 nan 0.000 0.441 9 K N 1.535 121.981 120.400 0.076 0.000 2.339 9 K HA 0.741 5.060 4.320 -0.002 0.000 0.264 9 K C -1.396 175.212 176.600 0.014 0.000 0.986 9 K CA -0.584 55.711 56.287 0.014 0.000 0.866 9 K CB 2.046 34.536 32.500 -0.018 0.000 1.103 9 K HN 0.575 nan 8.250 nan 0.000 0.441 10 V N 2.476 122.397 119.914 0.012 0.000 2.398 10 V HA 0.129 4.248 4.120 -0.002 0.000 0.286 10 V C -0.165 175.930 176.094 0.002 0.000 1.026 10 V CA -0.797 61.544 62.300 0.069 0.000 0.868 10 V CB 1.510 33.474 31.823 0.235 0.000 0.982 10 V HN 0.718 nan 8.190 nan 0.000 0.443 11 D N 3.273 123.688 120.400 0.024 0.000 2.277 11 D HA 0.240 4.878 4.640 -0.002 0.000 0.249 11 D C 0.152 176.585 176.300 0.221 0.000 1.134 11 D CA -0.249 53.760 54.000 0.015 0.000 0.863 11 D CB 1.256 42.043 40.800 -0.021 0.000 1.143 11 D HN 0.342 nan 8.370 nan 0.000 0.458 12 F N 1.686 121.618 119.950 -0.030 0.000 2.797 12 F HA 0.091 4.617 4.527 -0.003 0.000 0.302 12 F C 1.955 177.745 175.800 -0.016 0.000 1.130 12 F CA 0.056 58.042 58.000 -0.023 0.000 1.387 12 F CB 0.032 39.023 39.000 -0.014 0.000 1.107 12 F HN 0.406 nan 8.300 nan 0.000 0.577 13 E N -0.776 119.523 120.200 0.165 0.000 2.364 13 E HA -0.009 4.339 4.350 -0.002 0.000 0.196 13 E C 1.995 178.634 176.600 0.064 0.000 0.990 13 E CA 1.234 57.690 56.400 0.094 0.000 0.886 13 E CB -0.013 29.726 29.700 0.065 0.000 0.866 13 E HN 0.366 nan 8.360 nan 0.000 0.493 14 T N -3.783 110.801 114.554 0.050 0.000 3.016 14 T HA 0.324 4.672 4.350 -0.002 0.000 0.271 14 T C 1.490 176.188 174.700 -0.004 0.000 0.968 14 T CA 0.977 63.092 62.100 0.025 0.000 0.891 14 T CB 0.764 69.639 68.868 0.011 0.000 1.149 14 T HN 0.169 nan 8.240 nan 0.000 0.524 15 G N 2.057 110.855 108.800 -0.003 0.000 2.377 15 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.250 15 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.250 15 G C 0.159 174.965 174.900 -0.157 0.000 1.039 15 G CA 0.213 45.297 45.100 -0.026 0.000 0.625 15 G HN 0.690 nan 8.290 nan 0.000 0.526 16 I N 2.393 122.751 120.570 -0.354 0.000 2.769 16 I HA 0.134 4.302 4.170 -0.002 0.000 0.285 16 I C 0.871 176.697 176.117 -0.484 0.000 1.173 16 I CA 0.294 61.075 61.300 -0.864 0.000 1.389 16 I CB 0.276 37.937 38.000 -0.566 0.000 1.404 16 I HN 0.122 nan 8.210 nan 0.000 0.544 17 I N 7.050 127.348 120.570 -0.453 0.000 2.352 17 I HA 0.091 4.260 4.170 -0.002 0.000 0.290 17 I C 0.852 176.910 176.117 -0.100 0.000 1.036 17 I CA -0.371 60.868 61.300 -0.102 0.000 1.336 17 I CB 0.355 38.419 38.000 0.106 0.000 1.407 17 I HN 0.554 nan 8.210 nan 0.000 0.497 18 E N 5.134 125.301 120.200 -0.055 0.000 2.585 18 E HA -0.005 4.343 4.350 -0.002 0.000 0.252 18 E C 1.039 177.642 176.600 0.006 0.000 0.981 18 E CA 0.694 57.079 56.400 -0.025 0.000 0.943 18 E CB 0.286 29.977 29.700 -0.015 0.000 0.923 18 E HN 0.947 nan 8.360 nan 0.000 0.486 19 G N 3.189 111.999 108.800 0.017 0.000 2.249 19 G HA2 -0.324 3.634 3.960 -0.002 0.000 0.273 19 G HA3 -0.324 3.634 3.960 -0.002 0.000 0.273 19 G C 0.615 175.524 174.900 0.016 0.000 1.036 19 G CA 0.416 45.523 45.100 0.012 0.000 0.824 19 G HN 0.646 nan 8.290 nan 0.000 0.504 20 A N -0.743 122.120 122.820 0.072 0.000 2.197 20 A HA 0.549 4.867 4.320 -0.002 0.000 0.210 20 A C 1.160 178.789 177.584 0.074 0.000 1.180 20 A CA 1.491 53.572 52.037 0.072 0.000 0.846 20 A CB 0.162 19.246 19.000 0.140 0.000 0.884 20 A HN 1.149 nan 8.150 nan 0.000 0.487 21 K N 0.565 121.027 120.400 0.102 0.000 6.490 21 K HA -0.090 4.229 4.320 -0.002 0.000 0.811 21 K C -1.017 175.574 176.600 -0.015 0.000 2.112 21 K CA 0.512 56.823 56.287 0.041 0.000 1.664 21 K CB -1.018 31.483 32.500 0.002 0.000 2.161 21 K HN 0.591 nan 8.250 nan 0.000 0.289 22 K N 1.628 121.973 120.400 -0.091 0.000 2.295 22 K HA 0.284 4.602 4.320 -0.002 0.000 0.270 22 K C 0.145 176.631 176.600 -0.190 0.000 1.011 22 K CA -0.189 55.917 56.287 -0.301 0.000 0.953 22 K CB 0.743 33.072 32.500 -0.284 0.000 0.956 22 K HN 0.466 nan 8.250 nan 0.000 0.477 23 S N 1.297 116.871 115.700 -0.209 0.000 2.473 23 S HA 0.359 4.828 4.470 -0.002 0.000 0.307 23 S C -0.743 173.738 174.600 -0.200 0.000 1.094 23 S CA -0.887 57.219 58.200 -0.156 0.000 1.070 23 S CB 1.650 64.791 63.200 -0.098 0.000 1.019 23 S HN 0.282 nan 8.310 nan 0.000 0.480 24 V N 4.346 124.146 119.914 -0.191 0.000 2.378 24 V HA 0.531 4.649 4.120 -0.002 0.000 0.288 24 V C -0.421 175.511 176.094 -0.269 0.000 1.016 24 V CA -0.869 61.307 62.300 -0.207 0.000 0.840 24 V CB 1.113 32.852 31.823 -0.140 0.000 0.994 24 V HN 0.667 nan 8.190 nan 0.000 0.431 25 R N 4.758 124.997 120.500 -0.435 0.000 2.288 25 R HA 0.510 4.849 4.340 -0.002 0.000 0.326 25 R C -0.087 176.001 176.300 -0.353 0.000 0.959 25 R CA -0.451 55.363 56.100 -0.478 0.000 0.834 25 R CB 1.432 31.235 30.300 -0.828 0.000 1.157 25 R HN 0.780 nan 8.270 nan 0.000 0.470 26 R N 1.365 121.738 120.500 -0.212 0.000 2.532 26 R HA 0.268 4.607 4.340 -0.002 0.000 0.272 26 R C 1.178 177.402 176.300 -0.127 0.000 1.032 26 R CA -1.007 54.996 56.100 -0.162 0.000 1.089 26 R CB 0.638 30.860 30.300 -0.129 0.000 1.098 26 R HN 0.187 nan 8.270 nan 0.000 0.526 27 L N 1.850 122.985 121.223 -0.145 0.000 2.103 27 L HA -0.284 4.055 4.340 -0.002 0.000 0.215 27 L C 2.193 179.136 176.870 0.121 0.000 1.080 27 L CA 2.534 57.327 54.840 -0.077 0.000 0.764 27 L CB -0.730 41.190 42.059 -0.232 0.000 0.890 27 L HN 0.945 nan 8.230 nan 0.000 0.435 28 S N -2.064 113.641 115.700 0.009 0.000 2.469 28 S HA -0.172 4.296 4.470 -0.002 0.000 0.238 28 S C 1.508 176.236 174.600 0.214 0.000 0.998 28 S CA 1.227 59.500 58.200 0.122 0.000 0.957 28 S CB -0.753 62.442 63.200 -0.007 0.000 0.764 28 S HN 0.610 nan 8.310 nan 0.000 0.514 29 D N 1.042 121.499 120.400 0.094 0.000 2.355 29 D HA 0.121 4.760 4.640 -0.002 0.000 0.218 29 D C 0.705 177.019 176.300 0.024 0.000 1.004 29 D CA 0.690 54.710 54.000 0.034 0.000 0.880 29 D CB -0.009 40.747 40.800 -0.074 0.000 0.911 29 D HN 0.538 nan 8.370 nan 0.000 0.528 30 M N 1.057 120.717 119.600 0.100 0.000 2.869 30 M HA 0.132 4.610 4.480 -0.002 0.000 0.338 30 M C 0.152 176.549 176.300 0.162 0.000 1.227 30 M CA -0.183 55.090 55.300 -0.045 0.000 0.946 30 M CB 0.768 33.320 32.600 -0.079 0.000 1.299 30 M HN -0.185 nan 8.290 nan 0.000 0.518 31 E N 0.765 121.038 120.200 0.121 0.000 2.415 31 E HA 0.171 4.519 4.350 -0.002 0.000 0.263 31 E C 1.122 177.649 176.600 -0.123 0.000 0.995 31 E CA 1.088 57.282 56.400 -0.343 0.000 0.915 31 E CB 0.471 30.072 29.700 -0.165 0.000 0.951 31 E HN 0.668 nan 8.360 nan 0.000 0.449 32 G N 3.515 112.119 108.800 -0.327 0.000 2.175 32 G HA2 -0.309 3.650 3.960 -0.002 0.000 0.244 32 G HA3 -0.309 3.650 3.960 -0.002 0.000 0.244 32 G C 0.345 175.198 174.900 -0.079 0.000 0.982 32 G CA 0.386 45.398 45.100 -0.147 0.000 0.641 32 G HN 0.621 nan 8.290 nan 0.000 0.527 33 Y N -0.482 119.769 120.300 -0.081 0.000 2.389 33 Y HA 0.509 5.057 4.550 -0.002 0.000 0.292 33 Y C 1.305 177.200 175.900 -0.010 0.000 1.117 33 Y CA 0.125 58.216 58.100 -0.015 0.000 1.195 33 Y CB 0.182 38.634 38.460 -0.014 0.000 1.076 33 Y HN 0.211 nan 8.280 nan 0.000 0.548 34 F N -0.870 119.251 119.950 0.284 0.000 2.408 34 F HA 0.269 4.794 4.527 -0.003 0.000 0.344 34 F C 1.231 177.132 175.800 0.167 0.000 1.112 34 F CA -0.827 57.347 58.000 0.291 0.000 1.096 34 F CB 0.951 40.097 39.000 0.245 0.000 1.129 34 F HN -0.328 nan 8.300 nan 0.000 0.486 35 V N 0.497 120.604 119.914 0.320 0.000 2.236 35 V HA -0.350 3.769 4.120 -0.002 0.000 0.255 35 V C 1.160 177.368 176.094 0.190 0.000 1.068 35 V CA 2.072 64.496 62.300 0.206 0.000 1.044 35 V CB -0.418 31.511 31.823 0.176 0.000 0.653 35 V HN 0.742 nan 8.190 nan 0.000 0.448 36 D N -0.191 120.342 120.400 0.222 0.000 2.498 36 D HA 0.051 4.689 4.640 -0.002 0.000 0.229 36 D C 1.426 177.857 176.300 0.217 0.000 1.188 36 D CA 0.137 54.245 54.000 0.179 0.000 1.028 36 D CB 0.445 41.334 40.800 0.149 0.000 1.087 36 D HN 0.459 nan 8.370 nan 0.000 0.510 37 E N 1.595 121.906 120.200 0.185 0.000 2.118 37 E HA -0.199 4.150 4.350 -0.002 0.000 0.195 37 E C 1.641 178.413 176.600 0.287 0.000 0.992 37 E CA 0.793 57.321 56.400 0.214 0.000 0.804 37 E CB 0.309 30.086 29.700 0.128 0.000 0.741 37 E HN 0.423 nan 8.360 nan 0.000 0.458 38 R N -0.066 120.548 120.500 0.191 0.000 2.115 38 R HA -0.012 4.326 4.340 -0.002 0.000 0.226 38 R C 2.213 178.593 176.300 0.134 0.000 1.100 38 R CA 0.873 57.066 56.100 0.155 0.000 0.980 38 R CB -0.047 30.312 30.300 0.098 0.000 0.875 38 R HN 0.058 nan 8.270 nan 0.000 0.445 39 A N -0.261 122.638 122.820 0.132 0.000 2.066 39 A HA -0.160 4.159 4.320 -0.002 0.000 0.218 39 A C 1.729 179.364 177.584 0.086 0.000 1.157 39 A CA 0.573 52.658 52.037 0.080 0.000 0.670 39 A CB -0.556 18.478 19.000 0.057 0.000 0.804 39 A HN 0.595 nan 8.150 nan 0.000 0.453 40 W N 0.897 122.184 121.300 -0.022 0.000 2.379 40 W HA -0.124 4.535 4.660 -0.002 0.000 0.307 40 W C 1.939 178.444 176.519 -0.023 0.000 1.200 40 W CA 1.996 59.313 57.345 -0.046 0.000 1.297 40 W CB -0.059 29.414 29.460 0.022 0.000 1.140 40 W HN 0.177 nan 8.180 nan 0.000 0.507 41 K N 0.582 121.009 120.400 0.044 0.000 2.032 41 K HA -0.262 4.057 4.320 -0.002 0.000 0.209 41 K C 2.150 178.623 176.600 -0.212 0.000 1.048 41 K CA 2.205 58.390 56.287 -0.169 0.000 0.927 41 K CB -0.573 31.968 32.500 0.068 0.000 0.712 41 K HN 0.273 nan 8.250 nan 0.000 0.441 42 E N -0.216 119.922 120.200 -0.104 0.000 2.077 42 E HA -0.188 4.160 4.350 -0.002 0.000 0.193 42 E C 1.732 178.250 176.600 -0.138 0.000 0.989 42 E CA 1.012 57.357 56.400 -0.092 0.000 0.800 42 E CB -0.003 29.672 29.700 -0.042 0.000 0.746 42 E HN 0.136 nan 8.360 nan 0.000 0.452 43 L N 0.349 121.470 121.223 -0.170 0.000 2.313 43 L HA -0.049 4.289 4.340 -0.002 0.000 0.214 43 L C 2.006 178.729 176.870 -0.245 0.000 1.119 43 L CA 0.902 55.641 54.840 -0.168 0.000 0.809 43 L CB -0.054 41.926 42.059 -0.131 0.000 0.933 43 L HN -0.001 nan 8.230 nan 0.000 0.449 44 V N -0.316 119.359 119.914 -0.398 0.000 2.283 44 V HA -0.198 3.921 4.120 -0.002 0.000 0.243 44 V C 2.501 178.436 176.094 -0.265 0.000 1.039 44 V CA 1.671 63.714 62.300 -0.429 0.000 1.016 44 V CB -0.463 30.934 31.823 -0.711 0.000 0.650 44 V HN 0.432 nan 8.190 nan 0.000 0.449 45 E N 0.138 120.204 120.200 -0.224 0.000 2.070 45 E HA -0.273 4.075 4.350 -0.002 0.000 0.197 45 E C 2.241 178.774 176.600 -0.113 0.000 1.004 45 E CA 1.313 57.627 56.400 -0.144 0.000 0.805 45 E CB -0.246 29.387 29.700 -0.110 0.000 0.744 45 E HN 0.388 nan 8.360 nan 0.000 0.451 46 K N 0.265 120.599 120.400 -0.109 0.000 2.062 46 K HA -0.045 4.274 4.320 -0.002 0.000 0.205 46 K C 1.840 178.393 176.600 -0.079 0.000 1.051 46 K CA 1.218 57.456 56.287 -0.082 0.000 0.941 46 K CB 0.134 32.591 32.500 -0.072 0.000 0.719 46 K HN 0.218 nan 8.250 nan 0.000 0.440 47 E N -1.233 118.910 120.200 -0.096 0.000 2.820 47 E HA -0.055 4.294 4.350 -0.002 0.000 0.210 47 E C -1.027 175.512 176.600 -0.103 0.000 1.005 47 E CA 0.276 56.626 56.400 -0.084 0.000 1.678 47 E CB 0.657 30.318 29.700 -0.064 0.000 2.013 47 E HN 0.041 nan 8.360 nan 0.000 1.011 48 D N 2.297 122.615 120.400 -0.136 0.000 3.082 48 D HA -0.098 4.540 4.640 -0.002 0.000 0.234 48 D C -2.561 173.660 176.300 -0.131 0.000 1.159 48 D CA 0.524 54.426 54.000 -0.163 0.000 0.875 48 D CB 0.018 40.719 40.800 -0.165 0.000 0.946 48 D HN 0.147 nan 8.370 nan 0.000 0.411 49 P HA 0.282 nan 4.420 nan 0.000 0.280 49 P C -0.369 176.856 177.300 -0.125 0.000 1.272 49 P CA -0.766 62.275 63.100 -0.098 0.000 0.819 49 P CB 0.855 32.545 31.700 -0.017 0.000 1.122 50 V N 2.080 121.912 119.914 -0.137 0.000 2.415 50 V HA -0.031 4.087 4.120 -0.002 0.000 0.267 50 V C 1.900 178.004 176.094 0.017 0.000 1.042 50 V CA 0.182 62.417 62.300 -0.108 0.000 1.000 50 V CB 0.397 32.136 31.823 -0.140 0.000 1.015 50 V HN 0.332 nan 8.190 nan 0.000 0.478 51 V N 5.336 125.230 119.914 -0.033 0.000 2.379 51 V HA -0.022 4.096 4.120 -0.002 0.000 0.245 51 V C 0.428 176.781 176.094 0.433 0.000 1.044 51 V CA 1.680 64.007 62.300 0.045 0.000 1.036 51 V CB -0.630 31.104 31.823 -0.149 0.000 0.664 51 V HN 0.987 nan 8.190 nan 0.000 0.453 52 Y N -2.205 118.203 120.300 0.180 0.000 2.604 52 Y HA 0.730 5.279 4.550 -0.002 0.000 0.331 52 Y C -1.093 174.861 175.900 0.090 0.000 1.158 52 Y CA -1.595 56.604 58.100 0.165 0.000 1.056 52 Y CB 0.858 39.380 38.460 0.102 0.000 1.330 52 Y HN 0.046 nan 8.280 nan 0.000 0.457 53 E N 1.783 122.101 120.200 0.197 0.000 2.256 53 E HA 0.714 5.062 4.350 -0.002 0.000 0.267 53 E C -1.586 175.001 176.600 -0.023 0.000 0.892 53 E CA -1.419 54.977 56.400 -0.005 0.000 0.775 53 E CB 3.201 32.895 29.700 -0.009 0.000 1.207 53 E HN 0.503 nan 8.360 nan 0.000 0.420 54 V N 2.953 122.782 119.914 -0.143 0.000 2.483 54 V HA 0.262 4.381 4.120 -0.002 0.000 0.297 54 V C -1.375 174.597 176.094 -0.203 0.000 1.027 54 V CA -0.857 61.405 62.300 -0.063 0.000 0.855 54 V CB 0.609 32.487 31.823 0.093 0.000 0.995 54 V HN 0.610 nan 8.190 nan 0.000 0.424 55 Y N 3.125 123.443 120.300 0.030 0.000 2.385 55 Y HA 0.711 5.260 4.550 -0.003 0.000 0.341 55 Y C 0.533 176.447 175.900 0.022 0.000 0.965 55 Y CA -0.367 57.749 58.100 0.027 0.000 1.180 55 Y CB 1.635 40.113 38.460 0.031 0.000 1.139 55 Y HN 0.718 nan 8.280 nan 0.000 0.502 56 A N 3.141 126.021 122.820 0.100 0.000 2.343 56 A HA 0.764 5.083 4.320 -0.002 0.000 0.316 56 A C -1.314 176.206 177.584 -0.107 0.000 1.104 56 A CA -0.706 51.339 52.037 0.015 0.000 0.768 56 A CB 0.955 19.990 19.000 0.058 0.000 1.213 56 A HN 0.489 nan 8.150 nan 0.000 0.456 57 V N 3.859 123.569 119.914 -0.339 0.000 2.304 57 V HA 0.300 4.419 4.120 -0.002 0.000 0.278 57 V C -0.190 175.684 176.094 -0.367 0.000 1.018 57 V CA -0.242 61.797 62.300 -0.434 0.000 0.814 57 V CB 0.666 32.006 31.823 -0.805 0.000 1.021 57 V HN 0.973 nan 8.190 nan 0.000 0.440 58 E N 3.598 123.707 120.200 -0.153 0.000 2.221 58 E HA 0.599 4.947 4.350 -0.002 0.000 0.268 58 E C -1.009 175.579 176.600 -0.021 0.000 0.933 58 E CA -0.952 55.401 56.400 -0.078 0.000 0.809 58 E CB 2.039 31.738 29.700 -0.002 0.000 1.190 58 E HN 0.477 nan 8.360 nan 0.000 0.406 59 Q N 0.975 120.775 119.800 0.000 0.000 2.297 59 Q HA 0.269 4.607 4.340 -0.002 0.000 0.269 59 Q C -0.739 175.281 176.000 0.032 0.000 1.051 59 Q CA -0.819 55.004 55.803 0.033 0.000 0.869 59 Q CB 1.202 29.964 28.738 0.041 0.000 1.346 59 Q HN 0.460 nan 8.270 nan 0.000 0.457 60 E N 1.880 122.101 120.200 0.036 0.000 2.585 60 E HA -0.078 4.271 4.350 -0.002 0.000 0.252 60 E C -0.480 176.141 176.600 0.036 0.000 0.981 60 E CA 0.314 56.736 56.400 0.035 0.000 0.943 60 E CB 0.204 29.924 29.700 0.033 0.000 0.923 60 E HN 0.296 nan 8.360 nan 0.000 0.486 61 E N 3.139 123.363 120.200 0.041 0.000 2.558 61 E HA -0.073 4.275 4.350 -0.002 0.000 0.255 61 E C -0.308 176.310 176.600 0.029 0.000 0.968 61 E CA 0.071 56.493 56.400 0.037 0.000 0.939 61 E CB 0.526 30.253 29.700 0.045 0.000 0.921 61 E HN 0.171 nan 8.360 nan 0.000 0.477 62 K N 3.709 124.123 120.400 0.024 0.000 2.865 62 K HA 0.063 4.382 4.320 -0.002 0.000 0.259 62 K C -1.316 175.296 176.600 0.019 0.000 1.236 62 K CA -0.237 56.064 56.287 0.023 0.000 1.024 62 K CB 0.498 33.014 32.500 0.027 0.000 1.344 62 K HN 0.644 nan 8.250 nan 0.000 0.558 63 E N 1.883 122.093 120.200 0.016 0.000 2.032 63 E HA -0.272 4.077 4.350 -0.002 0.000 0.352 63 E C 0.657 177.268 176.600 0.017 0.000 0.649 63 E CA 2.076 58.485 56.400 0.015 0.000 1.307 63 E CB -0.346 29.364 29.700 0.016 0.000 0.491 63 E HN 0.959 nan 8.360 nan 0.000 0.414 64 G N 3.196 112.006 108.800 0.016 0.000 2.175 64 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.244 64 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.244 64 G C -0.015 174.892 174.900 0.013 0.000 0.982 64 G CA 0.162 45.272 45.100 0.017 0.000 0.641 64 G HN 0.652 nan 8.290 nan 0.000 0.527 65 D N -0.083 120.323 120.400 0.011 0.000 2.332 65 D HA 0.745 5.384 4.640 -0.002 0.000 0.252 65 D C 0.379 176.673 176.300 -0.010 0.000 1.050 65 D CA -0.198 53.805 54.000 0.006 0.000 0.970 65 D CB 1.160 41.968 40.800 0.014 0.000 1.141 65 D HN 0.214 nan 8.370 nan 0.000 0.485 66 L N 2.251 123.462 121.223 -0.020 0.000 2.386 66 L HA 0.423 4.761 4.340 -0.002 0.000 0.271 66 L C -0.023 176.789 176.870 -0.095 0.000 0.993 66 L CA -1.001 53.806 54.840 -0.055 0.000 0.819 66 L CB 1.883 43.929 42.059 -0.022 0.000 1.294 66 L HN 0.232 nan 8.230 nan 0.000 0.414 67 N N 1.883 120.408 118.700 -0.292 0.000 2.502 67 N HA 0.716 5.454 4.740 -0.002 0.000 0.280 67 N C -0.940 174.316 175.510 -0.423 0.000 1.223 67 N CA -0.311 52.481 53.050 -0.429 0.000 0.966 67 N CB 1.864 39.974 38.487 -0.628 0.000 1.203 67 N HN 0.439 nan 8.380 nan 0.000 0.565 68 F N -2.979 116.751 119.950 -0.367 0.000 2.693 68 F HA 0.847 5.373 4.527 -0.002 0.000 0.309 68 F C -1.609 174.188 175.800 -0.005 0.000 1.129 68 F CA -1.277 56.595 58.000 -0.214 0.000 0.948 68 F CB 1.140 40.079 39.000 -0.102 0.000 1.315 68 F HN 0.579 nan 8.300 nan 0.000 0.447 69 A N 1.128 124.138 122.820 0.317 0.000 2.582 69 A HA 0.676 4.995 4.320 -0.002 0.000 0.297 69 A C -0.776 176.937 177.584 0.215 0.000 1.059 69 A CA -0.272 51.915 52.037 0.250 0.000 0.705 69 A CB 0.935 20.103 19.000 0.280 0.000 1.279 69 A HN 1.396 nan 8.150 nan 0.000 0.404 70 T N -0.457 114.191 114.554 0.156 0.000 2.934 70 T HA 0.767 5.116 4.350 -0.002 0.000 0.283 70 T C -0.093 174.516 174.700 -0.153 0.000 1.005 70 T CA -0.439 61.652 62.100 -0.014 0.000 1.041 70 T CB 1.452 70.338 68.868 0.030 0.000 1.042 70 T HN 0.674 nan 8.240 nan 0.000 0.505 71 T N 1.790 115.978 114.554 -0.611 0.000 2.840 71 T HA 0.415 4.763 4.350 -0.002 0.000 0.287 71 T C -0.234 174.119 174.700 -0.579 0.000 0.991 71 T CA -0.637 61.084 62.100 -0.632 0.000 0.964 71 T CB 1.190 69.429 68.868 -1.049 0.000 0.954 71 T HN 0.583 nan 8.240 nan 0.000 0.438 72 V N 5.151 124.915 119.914 -0.251 0.000 2.313 72 V HA 0.216 4.335 4.120 -0.002 0.000 0.252 72 V C 0.490 176.414 176.094 -0.283 0.000 1.112 72 V CA -0.479 61.636 62.300 -0.308 0.000 0.984 72 V CB -0.012 31.626 31.823 -0.309 0.000 1.157 72 V HN 0.745 nan 8.190 nan 0.000 0.493 73 L N 5.930 127.077 121.223 -0.127 0.000 2.342 73 L HA 0.345 4.683 4.340 -0.002 0.000 0.285 73 L C -0.095 176.837 176.870 0.104 0.000 1.095 73 L CA -0.268 54.652 54.840 0.133 0.000 0.843 73 L CB 0.208 42.474 42.059 0.345 0.000 1.201 73 L HN 0.503 nan 8.230 nan 0.000 0.445 74 Y N 6.117 126.612 120.300 0.325 0.000 2.426 74 Y HA 0.132 4.681 4.550 -0.002 0.000 0.344 74 Y C -1.718 174.410 175.900 0.381 0.000 1.256 74 Y CA -1.500 56.786 58.100 0.311 0.000 1.451 74 Y CB -0.137 38.489 38.460 0.276 0.000 1.342 74 Y HN 0.476 nan 8.280 nan 0.000 0.600 75 P HA 0.569 nan 4.420 nan 0.000 0.287 75 P C -0.401 176.885 177.300 -0.023 0.000 1.270 75 P CA -0.237 62.990 63.100 0.211 0.000 0.844 75 P CB 2.209 34.006 31.700 0.161 0.000 1.068 76 G N 0.746 109.289 108.800 -0.429 0.000 2.341 76 G HA2 0.362 4.321 3.960 -0.002 0.000 0.293 76 G HA3 0.362 4.321 3.960 -0.002 0.000 0.293 76 G C -2.038 172.108 174.900 -1.257 0.000 1.298 76 G CA -0.686 43.763 45.100 -1.084 0.000 0.868 76 G HN 0.519 nan 8.290 nan 0.000 0.540 77 K N -1.222 118.549 120.400 -1.049 0.000 2.536 77 K HA 0.641 4.960 4.320 -0.002 0.000 0.269 77 K C -1.316 175.180 176.600 -0.174 0.000 0.965 77 K CA -0.849 55.141 56.287 -0.495 0.000 0.860 77 K CB 3.031 35.298 32.500 -0.390 0.000 1.423 77 K HN 0.409 nan 8.250 nan 0.000 0.438 78 V N 2.672 122.541 119.914 -0.075 0.000 2.284 78 V HA 0.404 4.523 4.120 -0.002 0.000 0.274 78 V C 0.766 176.848 176.094 -0.020 0.000 1.023 78 V CA 0.210 62.446 62.300 -0.107 0.000 0.808 78 V CB 0.022 31.555 31.823 -0.483 0.000 1.035 78 V HN 1.149 nan 8.190 nan 0.000 0.445 79 G N 5.462 114.243 108.800 -0.032 0.000 2.595 79 G HA2 -0.308 3.651 3.960 -0.002 0.000 0.297 79 G HA3 -0.308 3.651 3.960 -0.002 0.000 0.297 79 G C 0.816 175.667 174.900 -0.082 0.000 1.181 79 G CA 0.740 45.825 45.100 -0.026 0.000 0.963 79 G HN 0.589 nan 8.290 nan 0.000 0.541 80 K N 1.447 121.805 120.400 -0.070 0.000 2.361 80 K HA 0.236 4.555 4.320 -0.002 0.000 0.194 80 K C 0.855 177.315 176.600 -0.232 0.000 1.032 80 K CA 0.435 56.633 56.287 -0.148 0.000 1.048 80 K CB 0.795 33.245 32.500 -0.084 0.000 0.842 80 K HN 0.541 nan 8.250 nan 0.000 0.526 81 E N 1.142 121.298 120.200 -0.073 0.000 2.146 81 E HA 0.167 4.516 4.350 -0.002 0.000 0.282 81 E C -0.915 175.775 176.600 0.149 0.000 0.989 81 E CA -0.574 55.884 56.400 0.097 0.000 0.799 81 E CB 0.497 30.424 29.700 0.378 0.000 1.088 81 E HN -0.106 nan 8.360 nan 0.000 0.397 82 F N 2.936 123.023 119.950 0.228 0.000 2.490 82 F HA 0.113 4.638 4.527 -0.003 0.000 0.336 82 F C 0.697 176.763 175.800 0.443 0.000 1.178 82 F CA -0.356 57.761 58.000 0.196 0.000 1.301 82 F CB 0.390 39.475 39.000 0.142 0.000 1.175 82 F HN 0.424 nan 8.300 nan 0.000 0.593 83 F N 2.043 122.249 119.950 0.426 0.000 2.429 83 F HA 0.294 4.819 4.527 -0.002 0.000 0.348 83 F C 0.063 176.004 175.800 0.234 0.000 1.109 83 F CA -1.207 56.943 58.000 0.249 0.000 1.232 83 F CB -0.052 39.092 39.000 0.240 0.000 1.157 83 F HN 0.228 nan 8.300 nan 0.000 0.564 84 F N -1.841 118.397 119.950 0.479 0.000 2.675 84 F HA 0.676 5.202 4.527 -0.002 0.000 0.324 84 F C -0.112 175.706 175.800 0.029 0.000 1.106 84 F CA -1.680 56.430 58.000 0.184 0.000 0.970 84 F CB 0.060 39.079 39.000 0.032 0.000 1.385 84 F HN 0.353 nan 8.300 nan 0.000 0.489 85 T N -1.758 112.839 114.554 0.071 0.000 2.860 85 T HA 0.265 4.614 4.350 -0.002 0.000 0.299 85 T C 0.667 175.485 174.700 0.197 0.000 1.045 85 T CA -0.688 61.249 62.100 -0.272 0.000 1.071 85 T CB 1.102 69.735 68.868 -0.392 0.000 0.985 85 T HN 0.715 nan 8.240 nan 0.000 0.537 86 K N 1.279 121.842 120.400 0.272 0.000 2.057 86 K HA 0.121 4.440 4.320 -0.002 0.000 0.207 86 K C 1.276 178.156 176.600 0.468 0.000 1.049 86 K CA 1.054 57.586 56.287 0.408 0.000 0.931 86 K CB -0.919 31.802 32.500 0.369 0.000 0.714 86 K HN 1.112 nan 8.250 nan 0.000 0.440 87 G N 2.261 111.239 108.800 0.297 0.000 2.721 87 G HA2 -0.161 3.797 3.960 -0.002 0.000 0.686 87 G HA3 -0.161 3.797 3.960 -0.002 0.000 0.686 87 G C -0.906 174.070 174.900 0.126 0.000 1.236 87 G CA -0.443 44.674 45.100 0.027 0.000 0.786 87 G HN 0.503 nan 8.290 nan 0.000 0.616 88 H N -0.055 119.056 119.070 0.068 0.000 2.717 88 H HA 0.735 5.289 4.556 -0.003 0.000 0.366 88 H C -1.063 174.261 175.328 -0.005 0.000 1.132 88 H CA -1.116 54.903 56.048 -0.050 0.000 1.180 88 H CB 1.698 31.320 29.762 -0.233 0.000 1.678 88 H HN 0.334 nan 8.280 nan 0.000 0.537 89 F N 1.323 121.318 119.950 0.075 0.000 2.370 89 F HA 0.221 4.747 4.527 -0.003 0.000 0.324 89 F C 1.003 176.829 175.800 0.044 0.000 1.116 89 F CA -0.112 57.881 58.000 -0.012 0.000 1.123 89 F CB 0.784 39.762 39.000 -0.036 0.000 1.238 89 F HN 0.551 nan 8.300 nan 0.000 0.536 90 H N 1.123 120.344 119.070 0.252 0.000 2.511 90 H HA 0.372 4.926 4.556 -0.003 0.000 0.346 90 H C 0.624 175.947 175.328 -0.007 0.000 1.128 90 H CA -0.182 55.878 56.048 0.019 0.000 1.342 90 H CB 1.352 31.100 29.762 -0.023 0.000 1.470 90 H HN 0.776 nan 8.280 nan 0.000 0.546 91 A N 3.431 126.294 122.820 0.071 0.000 1.873 91 A HA -0.096 4.223 4.320 -0.002 0.000 0.215 91 A C 0.697 178.280 177.584 -0.002 0.000 1.186 91 A CA 1.006 53.059 52.037 0.026 0.000 0.616 91 A CB -0.121 18.893 19.000 0.022 0.000 0.823 91 A HN 0.621 nan 8.150 nan 0.000 0.442 92 K N 0.644 121.035 120.400 -0.015 0.000 2.284 92 K HA 0.397 4.716 4.320 -0.002 0.000 0.287 92 K C 0.181 176.748 176.600 -0.053 0.000 1.081 92 K CA -0.270 55.993 56.287 -0.039 0.000 0.910 92 K CB 1.144 33.619 32.500 -0.042 0.000 1.088 92 K HN 0.312 nan 8.250 nan 0.000 0.478 93 L N 1.604 122.735 121.223 -0.154 0.000 2.093 93 L HA -0.160 4.178 4.340 -0.002 0.000 0.208 93 L C 1.071 177.616 176.870 -0.542 0.000 1.085 93 L CA 1.125 55.781 54.840 -0.307 0.000 0.755 93 L CB -0.092 41.710 42.059 -0.429 0.000 0.904 93 L HN 0.680 nan 8.230 nan 0.000 0.435 94 D N 0.847 120.904 120.400 -0.571 0.000 2.524 94 D HA 0.160 4.799 4.640 -0.002 0.000 0.222 94 D C -0.345 175.889 176.300 -0.111 0.000 1.142 94 D CA -0.178 53.527 54.000 -0.491 0.000 0.973 94 D CB 0.451 41.075 40.800 -0.293 0.000 1.025 94 D HN -0.066 nan 8.370 nan 0.000 0.519 95 R N 1.064 121.556 120.500 -0.013 0.000 2.515 95 R HA 0.597 4.936 4.340 -0.002 0.000 0.278 95 R C -0.764 175.626 176.300 0.151 0.000 1.107 95 R CA -0.727 55.431 56.100 0.097 0.000 0.945 95 R CB 1.889 32.254 30.300 0.108 0.000 1.219 95 R HN 0.432 nan 8.270 nan 0.000 0.434 96 A N 2.297 125.180 122.820 0.105 0.000 2.271 96 A HA 0.650 4.969 4.320 -0.002 0.000 0.288 96 A C -0.226 177.425 177.584 0.111 0.000 1.094 96 A CA -0.303 51.746 52.037 0.020 0.000 0.828 96 A CB 0.790 19.821 19.000 0.052 0.000 1.091 96 A HN 0.659 nan 8.150 nan 0.000 0.493 97 E N -0.720 119.513 120.200 0.054 0.000 2.410 97 E HA 0.633 4.982 4.350 -0.002 0.000 0.269 97 E C -1.679 175.026 176.600 0.175 0.000 0.937 97 E CA -0.914 55.608 56.400 0.204 0.000 0.793 97 E CB 2.203 32.138 29.700 0.391 0.000 1.314 97 E HN 0.307 nan 8.360 nan 0.000 0.447 98 V N 1.695 121.753 119.914 0.241 0.000 2.623 98 V HA 0.326 4.444 4.120 -0.002 0.000 0.304 98 V C -1.532 174.697 176.094 0.224 0.000 1.054 98 V CA -0.781 61.658 62.300 0.231 0.000 0.882 98 V CB 0.986 32.906 31.823 0.162 0.000 1.002 98 V HN 0.537 nan 8.190 nan 0.000 0.424 99 Y N 2.865 123.193 120.300 0.047 0.000 2.457 99 Y HA 0.777 5.325 4.550 -0.003 0.000 0.333 99 Y C 0.029 175.929 175.900 0.000 0.000 1.119 99 Y CA -1.014 57.108 58.100 0.035 0.000 1.143 99 Y CB 2.237 40.659 38.460 -0.064 0.000 1.230 99 Y HN 0.337 nan 8.280 nan 0.000 0.469 100 V N 2.244 122.218 119.914 0.100 0.000 2.524 100 V HA 0.643 4.762 4.120 -0.002 0.000 0.297 100 V C -0.684 175.404 176.094 -0.010 0.000 1.035 100 V CA -1.150 61.158 62.300 0.013 0.000 0.867 100 V CB 1.505 33.296 31.823 -0.052 0.000 1.004 100 V HN 0.877 nan 8.190 nan 0.000 0.426 101 A N 5.036 127.845 122.820 -0.019 0.000 2.289 101 A HA 0.753 5.071 4.320 -0.002 0.000 0.298 101 A C 0.551 178.081 177.584 -0.091 0.000 1.208 101 A CA -0.250 51.769 52.037 -0.029 0.000 0.845 101 A CB 0.606 19.658 19.000 0.087 0.000 1.125 101 A HN 0.888 nan 8.150 nan 0.000 0.517 102 L N 0.990 122.126 121.223 -0.146 0.000 2.362 102 L HA 0.331 4.670 4.340 -0.002 0.000 0.204 102 L C 1.041 177.868 176.870 -0.072 0.000 1.060 102 L CA 0.751 55.464 54.840 -0.211 0.000 0.827 102 L CB 0.034 41.895 42.059 -0.329 0.000 1.027 102 L HN 0.717 nan 8.230 nan 0.000 0.474 103 K N -1.082 119.309 120.400 -0.015 0.000 2.579 103 K HA 0.501 4.820 4.320 -0.002 0.000 0.284 103 K C -0.716 175.977 176.600 0.155 0.000 0.990 103 K CA 0.041 56.364 56.287 0.059 0.000 0.880 103 K CB 2.350 34.879 32.500 0.048 0.000 1.488 103 K HN 0.064 nan 8.250 nan 0.000 0.425 104 G N 1.670 110.574 108.800 0.174 0.000 2.698 104 G HA2 -0.182 3.777 3.960 -0.002 0.000 0.225 104 G HA3 -0.182 3.777 3.960 -0.002 0.000 0.225 104 G C -1.421 173.628 174.900 0.249 0.000 1.345 104 G CA -0.080 45.165 45.100 0.242 0.000 0.871 104 G HN 0.606 nan 8.290 nan 0.000 0.540 105 K N -0.275 120.210 120.400 0.141 0.000 2.535 105 K HA 0.697 5.016 4.320 -0.002 0.000 0.250 105 K C 0.352 176.686 176.600 -0.443 0.000 0.948 105 K CA 0.319 56.554 56.287 -0.087 0.000 0.796 105 K CB 1.254 33.717 32.500 -0.063 0.000 1.216 105 K HN 1.868 nan 8.250 nan 0.000 0.432 106 G N 1.092 109.415 108.800 -0.796 0.000 2.578 106 G HA2 0.720 4.679 3.960 -0.002 0.000 0.302 106 G HA3 0.720 4.679 3.960 -0.002 0.000 0.302 106 G C -0.982 173.416 174.900 -0.837 0.000 1.243 106 G CA -0.361 44.029 45.100 -1.182 0.000 0.843 106 G HN 0.864 nan 8.290 nan 0.000 0.486 107 G N -1.294 107.007 108.800 -0.833 0.000 2.506 107 G HA2 0.556 4.515 3.960 -0.002 0.000 0.292 107 G HA3 0.556 4.515 3.960 -0.002 0.000 0.292 107 G C -1.561 172.812 174.900 -0.878 0.000 1.425 107 G CA -0.501 43.990 45.100 -1.014 0.000 0.788 107 G HN 0.646 nan 8.290 nan 0.000 0.490 108 M N 0.987 119.965 119.600 -1.037 0.000 2.383 108 M HA 0.603 5.082 4.480 -0.002 0.000 0.325 108 M C -1.308 174.736 176.300 -0.426 0.000 1.092 108 M CA -0.890 54.035 55.300 -0.625 0.000 0.961 108 M CB 1.935 34.198 32.600 -0.562 0.000 1.672 108 M HN 0.417 nan 8.290 nan 0.000 0.438 109 L N 5.172 126.262 121.223 -0.222 0.000 2.322 109 L HA 0.659 4.998 4.340 -0.002 0.000 0.281 109 L C -1.662 175.132 176.870 -0.126 0.000 1.014 109 L CA -0.688 54.097 54.840 -0.092 0.000 0.815 109 L CB 1.696 43.612 42.059 -0.238 0.000 1.247 109 L HN 0.715 nan 8.230 nan 0.000 0.421 110 L N 3.948 125.191 121.223 0.033 0.000 2.393 110 L HA 0.605 4.944 4.340 -0.002 0.000 0.260 110 L C -0.913 176.164 176.870 0.345 0.000 1.002 110 L CA -0.373 54.565 54.840 0.163 0.000 0.818 110 L CB 2.256 44.301 42.059 -0.022 0.000 1.369 110 L HN 0.537 nan 8.230 nan 0.000 0.412 111 Q N 0.669 120.705 119.800 0.392 0.000 2.443 111 Q HA 0.388 4.726 4.340 -0.002 0.000 0.258 111 Q C -1.299 174.600 176.000 -0.168 0.000 0.967 111 Q CA -0.602 55.260 55.803 0.098 0.000 0.951 111 Q CB 2.085 30.789 28.738 -0.057 0.000 1.459 111 Q HN 0.737 nan 8.270 nan 0.000 0.415 112 T N 0.364 114.689 114.554 -0.382 0.000 2.849 112 T HA 0.415 4.763 4.350 -0.002 0.000 0.284 112 T C -1.896 172.825 174.700 0.034 0.000 1.004 112 T CA -1.266 60.583 62.100 -0.418 0.000 1.021 112 T CB 0.780 69.275 68.868 -0.621 0.000 1.013 112 T HN 0.442 nan 8.240 nan 0.000 0.527 113 P HA -0.080 nan 4.420 nan 0.000 0.217 113 P C 0.919 178.260 177.300 0.069 0.000 1.148 113 P CA 1.113 64.283 63.100 0.116 0.000 0.828 113 P CB 0.007 31.645 31.700 -0.103 0.000 0.783 114 E N -2.244 117.961 120.200 0.009 0.000 2.371 114 E HA 0.180 4.528 4.350 -0.002 0.000 0.194 114 E C 1.598 178.268 176.600 0.117 0.000 1.012 114 E CA 0.941 57.363 56.400 0.037 0.000 0.860 114 E CB -0.383 29.308 29.700 -0.014 0.000 0.811 114 E HN 0.252 nan 8.360 nan 0.000 0.502 115 G N 0.651 109.497 108.800 0.078 0.000 2.480 115 G HA2 -0.208 3.751 3.960 -0.002 0.000 0.193 115 G HA3 -0.208 3.751 3.960 -0.002 0.000 0.193 115 G C -0.565 174.292 174.900 -0.072 0.000 1.004 115 G CA -0.340 44.801 45.100 0.068 0.000 0.696 115 G HN 0.266 nan 8.290 nan 0.000 0.478 116 D N 2.175 122.549 120.400 -0.043 0.000 2.502 116 D HA 0.485 5.124 4.640 -0.002 0.000 0.249 116 D C 0.861 177.167 176.300 0.010 0.000 1.188 116 D CA 1.168 55.154 54.000 -0.024 0.000 0.890 116 D CB 1.121 41.912 40.800 -0.015 0.000 1.140 116 D HN 0.736 nan 8.370 nan 0.000 0.505 117 A N 3.415 126.250 122.820 0.024 0.000 2.257 117 A HA 0.660 4.979 4.320 -0.002 0.000 0.289 117 A C 0.115 177.803 177.584 0.174 0.000 1.095 117 A CA -0.447 51.639 52.037 0.082 0.000 0.836 117 A CB 0.794 19.794 19.000 -0.000 0.000 1.111 117 A HN 0.548 nan 8.150 nan 0.000 0.497 118 K N 0.047 120.553 120.400 0.177 0.000 2.561 118 K HA 0.302 4.620 4.320 -0.002 0.000 0.254 118 K C -1.909 174.758 176.600 0.112 0.000 0.942 118 K CA -0.424 55.936 56.287 0.121 0.000 0.818 118 K CB 1.226 33.751 32.500 0.042 0.000 1.306 118 K HN 0.833 nan 8.250 nan 0.000 0.435 119 W N 7.575 128.817 121.300 -0.096 0.000 2.478 119 W HA 0.501 5.159 4.660 -0.003 0.000 0.318 119 W C -1.499 174.939 176.519 -0.134 0.000 1.062 119 W CA -0.875 56.393 57.345 -0.128 0.000 1.210 119 W CB 0.906 30.299 29.460 -0.110 0.000 1.325 119 W HN 0.340 nan 8.180 nan 0.000 0.496 120 I N 5.149 125.235 120.570 -0.806 0.000 2.410 120 I HA 0.062 4.231 4.170 -0.002 0.000 0.286 120 I C 0.612 176.139 176.117 -0.983 0.000 1.009 120 I CA -0.698 60.181 61.300 -0.702 0.000 1.111 120 I CB 1.080 38.798 38.000 -0.470 0.000 1.262 120 I HN 0.272 nan 8.210 nan 0.000 0.443 121 S N 7.246 122.532 115.700 -0.691 0.000 2.573 121 S HA 0.194 4.662 4.470 -0.002 0.000 0.297 121 S C 0.116 174.484 174.600 -0.386 0.000 1.280 121 S CA 0.400 58.320 58.200 -0.467 0.000 1.061 121 S CB 0.046 63.126 63.200 -0.200 0.000 0.812 121 S HN 0.421 nan 8.310 nan 0.000 0.500 122 M N 3.580 122.968 119.600 -0.353 0.000 2.151 122 M HA 0.387 4.866 4.480 -0.002 0.000 0.290 122 M C -0.687 175.572 176.300 -0.068 0.000 0.965 122 M CA -0.386 54.814 55.300 -0.166 0.000 0.930 122 M CB 1.952 34.522 32.600 -0.051 0.000 1.560 122 M HN 0.541 nan 8.290 nan 0.000 0.438 123 E N 2.331 122.531 120.200 -0.000 0.000 2.393 123 E HA 0.595 4.944 4.350 -0.002 0.000 0.265 123 E C -2.669 173.972 176.600 0.068 0.000 0.941 123 E CA -1.995 54.440 56.400 0.058 0.000 0.801 123 E CB 1.008 30.715 29.700 0.011 0.000 1.313 123 E HN 0.266 nan 8.360 nan 0.000 0.435 124 P HA -0.041 nan 4.420 nan 0.000 0.263 124 P C 0.594 177.898 177.300 0.007 0.000 1.175 124 P CA 1.557 64.674 63.100 0.029 0.000 0.761 124 P CB 0.272 31.989 31.700 0.029 0.000 0.794 125 G N 1.809 110.600 108.800 -0.014 0.000 2.234 125 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.235 125 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.235 125 G C 0.305 175.194 174.900 -0.018 0.000 0.997 125 G CA 0.029 45.118 45.100 -0.017 0.000 0.623 125 G HN 0.596 nan 8.290 nan 0.000 0.514 126 T N 2.391 116.937 114.554 -0.013 0.000 2.750 126 T HA 0.459 4.808 4.350 -0.002 0.000 0.286 126 T C 0.533 175.224 174.700 -0.014 0.000 0.911 126 T CA 0.174 62.261 62.100 -0.022 0.000 1.130 126 T CB 1.366 70.216 68.868 -0.031 0.000 0.873 126 T HN 0.484 nan 8.240 nan 0.000 0.536 127 V N 5.145 125.052 119.914 -0.012 0.000 2.465 127 V HA 0.337 4.455 4.120 -0.002 0.000 0.279 127 V C 0.346 176.445 176.094 0.009 0.000 1.045 127 V CA -0.688 61.619 62.300 0.013 0.000 0.938 127 V CB 1.392 33.223 31.823 0.014 0.000 0.986 127 V HN 0.557 nan 8.190 nan 0.000 0.467 128 V N 5.014 124.948 119.914 0.033 0.000 2.459 128 V HA 0.322 4.441 4.120 -0.002 0.000 0.295 128 V C -0.720 175.414 176.094 0.067 0.000 1.029 128 V CA -0.796 61.498 62.300 -0.010 0.000 0.874 128 V CB 1.622 33.370 31.823 -0.126 0.000 0.985 128 V HN 0.797 nan 8.190 nan 0.000 0.438 129 Y N 4.811 125.059 120.300 -0.086 0.000 2.425 129 Y HA 0.531 5.079 4.550 -0.002 0.000 0.347 129 Y C -0.137 175.668 175.900 -0.159 0.000 0.976 129 Y CA -0.416 57.640 58.100 -0.074 0.000 1.190 129 Y CB 1.260 39.674 38.460 -0.076 0.000 1.136 129 Y HN 0.410 nan 8.280 nan 0.000 0.517 130 V N 10.233 129.824 119.914 -0.538 0.000 2.339 130 V HA 0.252 4.370 4.120 -0.002 0.000 0.261 130 V C -2.051 173.542 176.094 -0.835 0.000 1.058 130 V CA -1.758 60.166 62.300 -0.628 0.000 0.897 130 V CB 0.282 31.833 31.823 -0.453 0.000 1.052 130 V HN 0.716 nan 8.190 nan 0.000 0.480 131 P HA 0.328 nan 4.420 nan 0.000 0.276 131 P C -2.700 174.600 177.300 -0.001 0.000 1.261 131 P CA -2.073 60.680 63.100 -0.579 0.000 0.800 131 P CB -0.140 31.455 31.700 -0.175 0.000 1.066 132 P HA -0.066 nan 4.420 nan 0.000 0.264 132 P C -0.609 176.973 177.300 0.470 0.000 1.179 132 P CA 0.888 64.135 63.100 0.246 0.000 0.763 132 P CB -0.345 31.546 31.700 0.317 0.000 0.806 133 Y N -2.423 117.982 120.300 0.175 0.000 4.879 133 Y HA -0.193 4.356 4.550 -0.002 0.000 0.247 133 Y C -0.221 175.766 175.900 0.145 0.000 0.985 133 Y CA 0.493 58.668 58.100 0.124 0.000 2.000 133 Y CB -2.581 35.876 38.460 -0.004 0.000 1.519 133 Y HN 0.391 nan 8.280 nan 0.000 0.613 134 W N 0.730 122.076 121.300 0.077 0.000 2.529 134 W HA 0.766 5.424 4.660 -0.003 0.000 0.321 134 W C 0.231 176.477 176.519 -0.456 0.000 1.047 134 W CA -0.410 56.863 57.345 -0.120 0.000 1.216 134 W CB 1.080 30.432 29.460 -0.179 0.000 1.357 134 W HN 0.124 nan 8.180 nan 0.000 0.489 135 A N 3.235 125.636 122.820 -0.698 0.000 2.272 135 A HA 0.791 5.110 4.320 -0.002 0.000 0.275 135 A C -0.484 177.042 177.584 -0.096 0.000 1.096 135 A CA 0.052 51.584 52.037 -0.843 0.000 0.822 135 A CB 0.472 18.460 19.000 -1.685 0.000 1.088 135 A HN 0.811 nan 8.150 nan 0.000 0.495 136 H N -0.918 118.053 119.070 -0.164 0.000 2.987 136 H HA 0.703 5.257 4.556 -0.002 0.000 0.316 136 H C -1.234 173.951 175.328 -0.237 0.000 1.380 136 H CA -0.924 55.034 56.048 -0.150 0.000 1.160 136 H CB 0.726 30.296 29.762 -0.321 0.000 1.865 136 H HN 0.897 nan 8.280 nan 0.000 0.521 137 R N 1.262 121.439 120.500 -0.538 0.000 2.535 137 R HA 0.452 4.791 4.340 -0.002 0.000 0.274 137 R C -1.456 174.570 176.300 -0.457 0.000 1.090 137 R CA -0.365 55.379 56.100 -0.593 0.000 0.930 137 R CB 1.658 31.429 30.300 -0.882 0.000 1.223 137 R HN 0.886 nan 8.270 nan 0.000 0.441 138 T N 1.200 115.566 114.554 -0.314 0.000 2.882 138 T HA 0.535 4.883 4.350 -0.002 0.000 0.287 138 T C -0.203 174.531 174.700 0.056 0.000 0.992 138 T CA -0.696 61.300 62.100 -0.174 0.000 1.076 138 T CB 1.800 70.582 68.868 -0.143 0.000 0.961 138 T HN 0.251 nan 8.240 nan 0.000 0.490 139 V N 2.646 122.602 119.914 0.071 0.000 2.577 139 V HA 0.428 4.546 4.120 -0.002 0.000 0.303 139 V C -0.295 175.817 176.094 0.030 0.000 1.042 139 V CA -1.079 61.336 62.300 0.191 0.000 0.872 139 V CB 1.836 33.831 31.823 0.287 0.000 0.998 139 V HN 0.898 nan 8.190 nan 0.000 0.423 140 N N 4.238 123.007 118.700 0.116 0.000 2.422 140 N HA 0.355 5.094 4.740 -0.002 0.000 0.264 140 N C 0.343 175.654 175.510 -0.333 0.000 1.063 140 N CA -0.367 52.656 53.050 -0.044 0.000 0.959 140 N CB 1.140 39.742 38.487 0.192 0.000 1.087 140 N HN 0.805 nan 8.380 nan 0.000 0.483 141 I N 0.234 120.478 120.570 -0.543 0.000 4.081 141 I HA 0.544 4.712 4.170 -0.002 0.000 0.333 141 I C 0.543 176.318 176.117 -0.571 0.000 1.413 141 I CA -0.520 60.141 61.300 -1.066 0.000 1.110 141 I CB 0.456 37.977 38.000 -0.798 0.000 1.082 141 I HN 0.315 nan 8.210 nan 0.000 0.402 142 G N 0.349 109.000 108.800 -0.247 0.000 3.140 142 G HA2 0.297 4.256 3.960 -0.002 0.000 0.271 142 G HA3 0.297 4.256 3.960 -0.002 0.000 0.271 142 G C -0.415 174.503 174.900 0.029 0.000 1.370 142 G CA -0.221 44.840 45.100 -0.065 0.000 1.014 142 G HN 0.118 nan 8.290 nan 0.000 0.541 143 D N -0.347 120.085 120.400 0.053 0.000 2.349 143 D HA 0.067 4.706 4.640 -0.002 0.000 0.215 143 D C 0.209 176.562 176.300 0.088 0.000 1.016 143 D CA 0.664 54.707 54.000 0.071 0.000 0.870 143 D CB 0.860 41.695 40.800 0.059 0.000 0.917 143 D HN 0.184 nan 8.370 nan 0.000 0.524 144 E N 0.795 121.052 120.200 0.094 0.000 2.281 144 E HA 0.381 4.730 4.350 -0.002 0.000 0.257 144 E C -2.467 174.223 176.600 0.149 0.000 0.971 144 E CA -2.279 54.193 56.400 0.120 0.000 0.839 144 E CB 0.887 30.648 29.700 0.101 0.000 1.238 144 E HN -0.155 nan 8.360 nan 0.000 0.412 145 P HA 0.047 nan 4.420 nan 0.000 0.268 145 P C -0.567 176.836 177.300 0.171 0.000 1.204 145 P CA 0.021 63.188 63.100 0.112 0.000 0.768 145 P CB 0.095 31.792 31.700 -0.006 0.000 0.842 146 F N 5.205 125.179 119.950 0.041 0.000 2.390 146 F HA 0.421 4.946 4.527 -0.003 0.000 0.361 146 F C -0.399 175.466 175.800 0.108 0.000 1.124 146 F CA -0.946 57.114 58.000 0.100 0.000 1.149 146 F CB -0.307 38.788 39.000 0.158 0.000 1.160 146 F HN 0.140 nan 8.300 nan 0.000 0.501 147 I N 7.869 128.312 120.570 -0.212 0.000 2.441 147 I HA 0.510 4.678 4.170 -0.002 0.000 0.295 147 I C -0.796 175.107 176.117 -0.356 0.000 0.994 147 I CA -0.754 60.356 61.300 -0.316 0.000 1.144 147 I CB 1.549 39.451 38.000 -0.162 0.000 1.314 147 I HN 0.531 nan 8.210 nan 0.000 0.445 148 F N 4.773 124.493 119.950 -0.383 0.000 2.741 148 F HA 0.776 5.302 4.527 -0.002 0.000 0.313 148 F C -1.999 173.705 175.800 -0.161 0.000 1.153 148 F CA -1.248 56.554 58.000 -0.330 0.000 0.931 148 F CB 1.201 39.948 39.000 -0.423 0.000 1.335 148 F HN 0.262 nan 8.300 nan 0.000 0.460 149 L N 2.054 123.371 121.223 0.156 0.000 2.354 149 L HA 0.993 5.332 4.340 -0.002 0.000 0.269 149 L C -1.172 175.728 176.870 0.050 0.000 1.005 149 L CA -0.775 54.110 54.840 0.075 0.000 0.819 149 L CB 1.712 43.762 42.059 -0.014 0.000 1.311 149 L HN 1.192 nan 8.230 nan 0.000 0.423 150 A N 4.768 127.591 122.820 0.005 0.000 2.515 150 A HA 0.873 5.191 4.320 -0.002 0.000 0.298 150 A C -1.498 176.139 177.584 0.088 0.000 1.059 150 A CA -0.372 51.539 52.037 -0.209 0.000 0.698 150 A CB 1.285 20.025 19.000 -0.433 0.000 1.289 150 A HN 0.609 nan 8.150 nan 0.000 0.404 151 I N 2.315 122.942 120.570 0.096 0.000 2.500 151 I HA 0.481 4.649 4.170 -0.002 0.000 0.286 151 I C -1.327 174.884 176.117 0.157 0.000 1.063 151 I CA -0.230 61.113 61.300 0.072 0.000 1.062 151 I CB 1.691 39.712 38.000 0.035 0.000 1.223 151 I HN 0.653 nan 8.210 nan 0.000 0.435 152 Y N 4.349 124.688 120.300 0.065 0.000 2.545 152 Y HA 0.809 5.358 4.550 -0.003 0.000 0.348 152 Y C -2.968 172.930 175.900 -0.004 0.000 1.002 152 Y CA -4.053 54.065 58.100 0.030 0.000 1.039 152 Y CB 0.344 38.806 38.460 0.004 0.000 1.271 152 Y HN 0.268 nan 8.280 nan 0.000 0.467 153 P HA 0.054 nan 4.420 nan 0.000 0.262 153 P C 0.313 177.620 177.300 0.012 0.000 1.182 153 P CA 0.732 63.841 63.100 0.014 0.000 0.761 153 P CB 1.007 32.711 31.700 0.008 0.000 0.795 154 A N 3.880 126.694 122.820 -0.011 0.000 2.067 154 A HA -0.153 4.166 4.320 -0.002 0.000 0.219 154 A C 1.299 178.902 177.584 0.032 0.000 1.158 154 A CA 1.659 53.701 52.037 0.008 0.000 0.661 154 A CB -0.776 18.223 19.000 -0.002 0.000 0.801 154 A HN 0.603 nan 8.150 nan 0.000 0.452 155 D N -1.089 119.313 120.400 0.003 0.000 2.491 155 D HA 0.426 5.065 4.640 -0.002 0.000 0.228 155 D C 1.009 177.275 176.300 -0.057 0.000 1.183 155 D CA 0.503 54.499 54.000 -0.006 0.000 0.827 155 D CB -0.146 40.655 40.800 0.002 0.000 0.989 155 D HN 0.201 nan 8.370 nan 0.000 0.494 156 A N 0.317 123.056 122.820 -0.136 0.000 2.066 156 A HA 0.460 4.778 4.320 -0.002 0.000 0.218 156 A C 1.595 179.014 177.584 -0.276 0.000 1.157 156 A CA 0.811 52.669 52.037 -0.298 0.000 0.670 156 A CB -0.824 17.764 19.000 -0.686 0.000 0.804 156 A HN 0.692 nan 8.150 nan 0.000 0.453 157 G N -1.558 107.104 108.800 -0.230 0.000 2.697 157 G HA2 -0.137 3.822 3.960 -0.002 0.000 0.240 157 G HA3 -0.137 3.822 3.960 -0.002 0.000 0.240 157 G C -0.444 174.209 174.900 -0.413 0.000 1.346 157 G CA 0.139 45.164 45.100 -0.124 0.000 0.887 157 G HN 1.048 nan 8.290 nan 0.000 0.569 158 H N -0.288 118.764 119.070 -0.029 0.000 3.198 158 H HA 0.416 4.971 4.556 -0.002 0.000 0.317 158 H C -1.290 174.020 175.328 -0.029 0.000 1.178 158 H CA -0.446 55.538 56.048 -0.107 0.000 1.609 158 H CB 1.524 31.279 29.762 -0.013 0.000 1.819 158 H HN 0.426 nan 8.280 nan 0.000 0.533 159 D N 2.730 123.153 120.400 0.038 0.000 2.493 159 D HA 0.068 4.706 4.640 -0.002 0.000 0.235 159 D C 0.091 176.467 176.300 0.126 0.000 1.117 159 D CA -0.109 53.965 54.000 0.122 0.000 0.930 159 D CB 0.312 41.201 40.800 0.148 0.000 1.010 159 D HN 0.605 nan 8.370 nan 0.000 0.514 160 Y N 0.519 120.986 120.300 0.277 0.000 2.475 160 Y HA 0.098 4.647 4.550 -0.002 0.000 0.289 160 Y C 2.452 178.474 175.900 0.203 0.000 1.121 160 Y CA 0.422 58.691 58.100 0.281 0.000 1.257 160 Y CB 0.220 38.859 38.460 0.299 0.000 1.026 160 Y HN 0.392 nan 8.280 nan 0.000 0.555 161 G N -0.098 108.876 108.800 0.291 0.000 2.446 161 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.217 161 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.217 161 G C 1.628 176.596 174.900 0.112 0.000 1.168 161 G CA 1.706 46.911 45.100 0.176 0.000 0.771 161 G HN 0.335 nan 8.290 nan 0.000 0.551 162 T N 1.187 115.812 114.554 0.118 0.000 3.051 162 T HA 0.029 4.378 4.350 -0.002 0.000 0.269 162 T C 1.989 176.725 174.700 0.059 0.000 1.127 162 T CA 0.451 62.604 62.100 0.089 0.000 1.107 162 T CB 0.131 69.083 68.868 0.140 0.000 0.898 162 T HN 0.143 nan 8.240 nan 0.000 0.517 163 I N 0.435 121.035 120.570 0.049 0.000 3.265 163 I HA 0.301 4.470 4.170 -0.002 0.000 0.282 163 I C 2.482 178.528 176.117 -0.119 0.000 1.207 163 I CA 0.196 61.483 61.300 -0.021 0.000 1.449 163 I CB -1.084 36.970 38.000 0.089 0.000 1.121 163 I HN 0.180 nan 8.210 nan 0.000 0.442 164 A N 1.267 123.948 122.820 -0.232 0.000 1.901 164 A HA -0.107 4.211 4.320 -0.002 0.000 0.210 164 A C 2.198 179.668 177.584 -0.191 0.000 1.208 164 A CA 0.993 52.753 52.037 -0.461 0.000 0.644 164 A CB -0.459 18.159 19.000 -0.637 0.000 0.863 164 A HN 0.466 nan 8.150 nan 0.000 0.454 165 E N 0.124 120.266 120.200 -0.096 0.000 2.049 165 E HA -0.265 4.083 4.350 -0.002 0.000 0.198 165 E C 1.896 178.464 176.600 -0.054 0.000 1.007 165 E CA 1.829 58.194 56.400 -0.057 0.000 0.809 165 E CB -0.225 29.458 29.700 -0.028 0.000 0.749 165 E HN 0.527 nan 8.360 nan 0.000 0.450 166 K N -0.162 120.225 120.400 -0.022 0.000 2.214 166 K HA 0.199 4.518 4.320 -0.002 0.000 0.201 166 K C 0.566 177.290 176.600 0.206 0.000 1.049 166 K CA 0.636 56.919 56.287 -0.007 0.000 0.978 166 K CB 0.849 33.326 32.500 -0.039 0.000 0.842 166 K HN 0.350 nan 8.250 nan 0.000 0.474 167 G N 0.084 109.002 108.800 0.197 0.000 2.466 167 G HA2 -0.176 3.782 3.960 -0.002 0.000 0.316 167 G HA3 -0.176 3.782 3.960 -0.002 0.000 0.316 167 G C -1.174 173.770 174.900 0.072 0.000 1.270 167 G CA -0.875 44.350 45.100 0.209 0.000 0.982 167 G HN 0.054 nan 8.290 nan 0.000 0.506 168 F N 0.698 120.568 119.950 -0.133 0.000 2.458 168 F HA 0.570 5.095 4.527 -0.003 0.000 0.330 168 F C 1.838 177.215 175.800 -0.705 0.000 1.082 168 F CA 0.417 58.166 58.000 -0.420 0.000 0.995 168 F CB 2.180 40.971 39.000 -0.348 0.000 1.170 168 F HN 0.743 nan 8.300 nan 0.000 0.478 169 S N 0.872 115.931 115.700 -1.070 0.000 2.442 169 S HA -0.004 4.464 4.470 -0.002 0.000 0.236 169 S C 0.390 174.704 174.600 -0.477 0.000 1.007 169 S CA 0.821 58.224 58.200 -1.328 0.000 0.965 169 S CB -0.266 62.178 63.200 -1.261 0.000 0.773 169 S HN 0.543 nan 8.310 nan 0.000 0.504 170 K N 1.079 121.314 120.400 -0.275 0.000 2.378 170 K HA 0.587 4.906 4.320 -0.002 0.000 0.252 170 K C -0.507 176.007 176.600 -0.142 0.000 0.931 170 K CA -0.726 55.463 56.287 -0.163 0.000 0.794 170 K CB 2.250 34.665 32.500 -0.141 0.000 1.181 170 K HN 0.411 nan 8.250 nan 0.000 0.425 171 I N -1.650 118.854 120.570 -0.110 0.000 2.982 171 I HA 0.642 4.810 4.170 -0.002 0.000 0.312 171 I C -0.700 175.348 176.117 -0.115 0.000 1.041 171 I CA -1.126 60.116 61.300 -0.096 0.000 1.053 171 I CB 1.888 39.887 38.000 -0.002 0.000 1.248 171 I HN 0.118 nan 8.210 nan 0.000 0.471 172 V N 4.400 124.281 119.914 -0.056 0.000 2.409 172 V HA 0.522 4.640 4.120 -0.002 0.000 0.290 172 V C -0.092 176.077 176.094 0.125 0.000 1.017 172 V CA -0.364 61.885 62.300 -0.084 0.000 0.841 172 V CB 1.147 32.851 31.823 -0.199 0.000 1.003 172 V HN 0.739 nan 8.190 nan 0.000 0.426 173 I N 0.504 121.112 120.570 0.064 0.000 3.145 173 I HA 0.766 4.934 4.170 -0.002 0.000 0.313 173 I C -0.519 175.611 176.117 0.022 0.000 1.122 173 I CA -0.993 60.307 61.300 -0.000 0.000 0.987 173 I CB 2.536 40.510 38.000 -0.042 0.000 1.236 173 I HN 0.550 nan 8.210 nan 0.000 0.453 174 E N 2.024 122.086 120.200 -0.231 0.000 2.200 174 E HA 0.279 4.628 4.350 -0.002 0.000 0.283 174 E C -1.112 175.437 176.600 -0.085 0.000 1.015 174 E CA -0.333 56.003 56.400 -0.106 0.000 0.819 174 E CB 1.017 30.558 29.700 -0.265 0.000 1.081 174 E HN 0.640 nan 8.360 nan 0.000 0.397 175 E N 4.369 124.552 120.200 -0.028 0.000 2.316 175 E HA 0.184 4.533 4.350 -0.002 0.000 0.254 175 E C -1.101 175.491 176.600 -0.014 0.000 0.902 175 E CA -0.358 56.025 56.400 -0.028 0.000 0.801 175 E CB 0.276 29.961 29.700 -0.025 0.000 1.270 175 E HN 0.775 nan 8.360 nan 0.000 0.414 176 N N 3.182 121.873 118.700 -0.015 0.000 2.780 176 N HA -0.247 4.492 4.740 -0.002 0.000 0.248 176 N C 0.622 176.133 175.510 0.002 0.000 1.102 176 N CA 0.912 53.957 53.050 -0.007 0.000 0.697 176 N CB -0.979 37.505 38.487 -0.006 0.000 1.028 176 N HN 0.888 nan 8.380 nan 0.000 0.554 177 G N -0.525 108.279 108.800 0.006 0.000 2.299 177 G HA2 -0.371 3.587 3.960 -0.002 0.000 0.237 177 G HA3 -0.371 3.587 3.960 -0.002 0.000 0.237 177 G C -0.111 174.814 174.900 0.042 0.000 1.027 177 G CA 0.621 45.735 45.100 0.024 0.000 0.619 177 G HN 0.815 nan 8.290 nan 0.000 0.513 178 E N 0.774 120.994 120.200 0.032 0.000 2.231 178 E HA 0.637 4.986 4.350 -0.002 0.000 0.277 178 E C -0.071 176.557 176.600 0.046 0.000 0.999 178 E CA -0.980 55.441 56.400 0.035 0.000 0.827 178 E CB 2.251 31.960 29.700 0.015 0.000 1.101 178 E HN 0.211 nan 8.360 nan 0.000 0.393 179 V N 3.793 123.738 119.914 0.051 0.000 2.521 179 V HA 0.123 4.241 4.120 -0.002 0.000 0.286 179 V C 0.063 176.130 176.094 -0.045 0.000 1.034 179 V CA 0.126 62.458 62.300 0.052 0.000 1.045 179 V CB 0.291 32.113 31.823 -0.002 0.000 0.974 179 V HN 0.660 nan 8.190 nan 0.000 0.480 180 K N 3.731 124.090 120.400 -0.068 0.000 2.422 180 K HA 0.705 5.023 4.320 -0.002 0.000 0.251 180 K C -1.551 174.920 176.600 -0.214 0.000 0.933 180 K CA -0.792 55.420 56.287 -0.125 0.000 0.798 180 K CB 2.668 35.128 32.500 -0.067 0.000 1.238 180 K HN 0.386 nan 8.250 nan 0.000 0.428 181 V N 3.112 122.872 119.914 -0.257 0.000 2.350 181 V HA 0.403 4.522 4.120 -0.002 0.000 0.285 181 V C -0.146 175.846 176.094 -0.169 0.000 1.014 181 V CA -0.811 61.304 62.300 -0.307 0.000 0.831 181 V CB 1.027 32.564 31.823 -0.476 0.000 1.000 181 V HN 0.627 nan 8.190 nan 0.000 0.433 182 V N 0.898 120.734 119.914 -0.131 0.000 3.141 182 V HA 0.709 4.827 4.120 -0.002 0.000 0.312 182 V C -0.684 175.373 176.094 -0.062 0.000 1.157 182 V CA -1.001 61.254 62.300 -0.075 0.000 1.041 182 V CB 2.434 34.227 31.823 -0.050 0.000 1.071 182 V HN 0.684 nan 8.190 nan 0.000 0.441 183 D N 2.319 122.700 120.400 -0.031 0.000 2.345 183 D HA 0.137 4.775 4.640 -0.002 0.000 0.247 183 D C -0.472 175.839 176.300 0.018 0.000 1.108 183 D CA -0.022 53.970 54.000 -0.014 0.000 0.894 183 D CB 0.928 41.739 40.800 0.017 0.000 1.203 183 D HN 0.654 nan 8.370 nan 0.000 0.430 184 N N 2.252 120.973 118.700 0.036 0.000 2.411 184 N HA 0.081 4.819 4.740 -0.002 0.000 0.259 184 N C -1.801 173.796 175.510 0.146 0.000 1.103 184 N CA -1.852 51.251 53.050 0.088 0.000 0.954 184 N CB 1.386 39.933 38.487 0.101 0.000 1.085 184 N HN 0.039 nan 8.380 nan 0.000 0.485 185 P HA -0.042 nan 4.420 nan 0.000 0.218 185 P C 1.031 178.396 177.300 0.108 0.000 1.149 185 P CA 0.996 64.155 63.100 0.098 0.000 0.817 185 P CB 0.399 32.143 31.700 0.073 0.000 0.785 186 R N -1.893 118.681 120.500 0.123 0.000 2.152 186 R HA -0.067 4.272 4.340 -0.002 0.000 0.232 186 R C 1.143 177.525 176.300 0.137 0.000 1.117 186 R CA 0.393 56.559 56.100 0.109 0.000 0.981 186 R CB -0.347 30.018 30.300 0.107 0.000 0.870 186 R HN 0.310 nan 8.270 nan 0.000 0.451 187 W N 2.466 123.762 121.300 -0.006 0.000 2.193 187 W HA -0.006 4.652 4.660 -0.003 0.000 0.338 187 W C -0.469 176.042 176.519 -0.013 0.000 1.310 187 W CA 0.529 57.867 57.345 -0.012 0.000 1.243 187 W CB 0.447 29.905 29.460 -0.005 0.000 1.165 187 W HN 0.055 nan 8.180 nan 0.000 0.566 188 K N 0.000 119.879 120.400 -0.868 0.000 2.780 188 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 188 K CA 0.000 55.922 56.287 -0.609 0.000 0.838 188 K CB 0.000 32.249 32.500 -0.419 0.000 1.064 188 K HN 0.000 nan 8.250 nan 0.000 0.543