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 2gc0_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 KVVDNPRW 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 0.000 175.978 176.300 -0.536 0.000 1.140 0 M CA 0.000 55.089 55.300 -0.352 0.000 0.988 0 M CB 0.000 32.504 32.600 -0.160 0.000 1.302 1 M N 1.569 120.935 119.600 -0.390 0.000 2.246 1 M HA 0.279 4.665 4.480 -0.156 0.000 0.350 1 M C -0.959 175.055 176.300 -0.478 0.000 1.406 1 M CA 0.903 56.030 55.300 -0.289 0.000 1.089 1 M CB -0.283 32.235 32.600 -0.138 0.000 1.782 1 M HN 0.375 nan 8.290 nan 0.000 0.457 2 Y N 1.520 121.832 120.300 0.021 0.000 2.562 2 Y HA 0.403 4.861 4.550 -0.152 0.000 0.343 2 Y C 0.272 176.193 175.900 0.035 0.000 1.025 2 Y CA -1.079 57.036 58.100 0.025 0.000 1.082 2 Y CB 1.600 40.073 38.460 0.022 0.000 1.264 2 Y HN 0.489 nan 8.280 nan 0.000 0.478 3 K N 1.137 121.669 120.400 0.221 0.000 2.202 3 K HA 0.148 4.375 4.320 -0.156 0.000 0.264 3 K C -0.508 176.191 176.600 0.165 0.000 1.010 3 K CA -0.709 55.675 56.287 0.161 0.000 0.940 3 K CB 0.486 33.074 32.500 0.147 0.000 0.983 3 K HN 0.463 nan 8.250 nan 0.000 0.475 4 E N 2.752 123.052 120.200 0.167 0.000 2.290 4 E HA 0.129 4.386 4.350 -0.156 0.000 0.277 4 E C -2.146 174.586 176.600 0.219 0.000 1.035 4 E CA -1.718 54.784 56.400 0.171 0.000 0.873 4 E CB 0.648 30.444 29.700 0.161 0.000 1.029 4 E HN 0.332 nan 8.360 nan 0.000 0.419 5 P HA 0.145 nan 4.420 nan 0.000 0.272 5 P C -0.763 176.635 177.300 0.163 0.000 1.223 5 P CA 0.058 63.182 63.100 0.040 0.000 0.784 5 P CB 0.244 31.936 31.700 -0.014 0.000 0.923 6 F N -1.648 118.325 119.950 0.038 0.000 2.668 6 F HA 0.778 5.289 4.527 -0.026 0.000 0.309 6 F C -0.438 175.385 175.800 0.038 0.000 1.117 6 F CA -1.199 56.825 58.000 0.041 0.000 0.951 6 F CB 1.038 40.072 39.000 0.057 0.000 1.323 6 F HN 0.382 nan 8.300 nan 0.000 0.451 7 G N 0.686 109.626 108.800 0.233 0.000 2.416 7 G HA2 0.666 4.533 3.960 -0.156 0.000 0.329 7 G HA3 0.666 4.533 3.960 -0.156 0.000 0.329 7 G C -1.540 173.519 174.900 0.264 0.000 1.173 7 G CA -0.894 44.291 45.100 0.141 0.000 0.929 7 G HN 1.387 nan 8.290 nan 0.000 0.475 8 V N -0.739 119.315 119.914 0.232 0.000 2.789 8 V HA 0.762 4.788 4.120 -0.156 0.000 0.311 8 V C -0.395 175.764 176.094 0.108 0.000 1.073 8 V CA -1.648 60.782 62.300 0.216 0.000 0.921 8 V CB 1.730 33.761 31.823 0.348 0.000 1.009 8 V HN 0.760 nan 8.190 nan 0.000 0.426 9 K N 3.130 123.566 120.400 0.060 0.000 2.349 9 K HA 0.550 4.777 4.320 -0.156 0.000 0.288 9 K C -0.933 175.677 176.600 0.016 0.000 1.058 9 K CA -0.053 56.233 56.287 -0.001 0.000 0.953 9 K CB 1.004 33.486 32.500 -0.030 0.000 0.997 9 K HN 0.706 nan 8.250 nan 0.000 0.477 10 V N 4.749 124.667 119.914 0.006 0.000 2.370 10 V HA 0.139 4.166 4.120 -0.156 0.000 0.283 10 V C -0.415 175.669 176.094 -0.018 0.000 1.023 10 V CA -0.895 61.444 62.300 0.065 0.000 0.857 10 V CB 1.271 33.233 31.823 0.232 0.000 0.985 10 V HN 0.820 nan 8.190 nan 0.000 0.443 11 D N 4.168 124.560 120.400 -0.014 0.000 2.338 11 D HA 0.158 4.704 4.640 -0.156 0.000 0.255 11 D C 0.666 177.055 176.300 0.149 0.000 1.237 11 D CA -0.214 53.771 54.000 -0.025 0.000 0.883 11 D CB 0.770 41.541 40.800 -0.047 0.000 1.087 11 D HN 0.325 nan 8.370 nan 0.000 0.485 12 F N 1.960 121.883 119.950 -0.045 0.000 2.365 12 F HA -0.042 4.386 4.527 -0.164 0.000 0.300 12 F C 2.101 177.879 175.800 -0.038 0.000 1.090 12 F CA 0.460 58.436 58.000 -0.040 0.000 1.408 12 F CB -0.286 38.699 39.000 -0.025 0.000 1.060 12 F HN 0.455 nan 8.300 nan 0.000 0.534 13 E N -0.525 119.762 120.200 0.146 0.000 2.216 13 E HA -0.071 4.185 4.350 -0.156 0.000 0.192 13 E C 2.039 178.662 176.600 0.039 0.000 0.988 13 E CA 1.666 58.111 56.400 0.074 0.000 0.834 13 E CB -0.300 29.428 29.700 0.048 0.000 0.772 13 E HN 0.475 nan 8.360 nan 0.000 0.479 14 T N -4.932 109.634 114.554 0.020 0.000 2.954 14 T HA 0.347 4.603 4.350 -0.156 0.000 0.252 14 T C 1.542 176.212 174.700 -0.049 0.000 0.983 14 T CA 0.733 62.828 62.100 -0.008 0.000 0.941 14 T CB 0.924 69.783 68.868 -0.016 0.000 1.141 14 T HN 0.174 nan 8.240 nan 0.000 0.500 15 G N 1.912 110.676 108.800 -0.059 0.000 2.199 15 G HA2 -0.213 3.654 3.960 -0.156 0.000 0.254 15 G HA3 -0.213 3.654 3.960 -0.156 0.000 0.254 15 G C 0.070 174.786 174.900 -0.306 0.000 0.982 15 G CA 0.082 45.119 45.100 -0.104 0.000 0.632 15 G HN 0.688 nan 8.290 nan 0.000 0.529 16 I N 1.732 122.034 120.570 -0.447 0.000 2.533 16 I HA 0.287 4.363 4.170 -0.156 0.000 0.284 16 I C 0.687 176.520 176.117 -0.472 0.000 1.109 16 I CA 0.161 60.945 61.300 -0.860 0.000 1.412 16 I CB 0.652 38.356 38.000 -0.492 0.000 1.396 16 I HN 0.032 nan 8.210 nan 0.000 0.543 17 I N 6.803 127.086 120.570 -0.478 0.000 2.354 17 I HA 0.163 4.240 4.170 -0.156 0.000 0.286 17 I C 0.360 176.461 176.117 -0.027 0.000 1.007 17 I CA -0.682 60.565 61.300 -0.088 0.000 1.167 17 I CB 0.968 39.025 38.000 0.094 0.000 1.320 17 I HN 0.631 nan 8.210 nan 0.000 0.458 18 E N 5.676 125.868 120.200 -0.014 0.000 2.376 18 E HA 0.321 4.577 4.350 -0.156 0.000 0.266 18 E C 0.940 177.562 176.600 0.037 0.000 1.009 18 E CA 0.225 56.635 56.400 0.017 0.000 0.902 18 E CB 0.780 30.483 29.700 0.004 0.000 0.972 18 E HN 0.912 nan 8.360 nan 0.000 0.439 19 G N 1.995 110.820 108.800 0.042 0.000 2.194 19 G HA2 -0.290 3.576 3.960 -0.156 0.000 0.236 19 G HA3 -0.290 3.576 3.960 -0.156 0.000 0.236 19 G C 0.392 175.303 174.900 0.019 0.000 0.987 19 G CA -0.072 45.037 45.100 0.014 0.000 0.635 19 G HN 1.003 nan 8.290 nan 0.000 0.520 20 A N 0.220 123.085 122.820 0.075 0.000 2.313 20 A HA 0.617 4.844 4.320 -0.156 0.000 0.261 20 A C 0.732 178.356 177.584 0.066 0.000 1.090 20 A CA 0.490 52.572 52.037 0.076 0.000 0.807 20 A CB 0.398 19.496 19.000 0.163 0.000 1.055 20 A HN 0.508 nan 8.150 nan 0.000 0.492 21 K N 1.254 121.665 120.400 0.018 0.000 2.315 21 K HA 0.086 4.312 4.320 -0.156 0.000 0.291 21 K C -0.234 176.340 176.600 -0.043 0.000 1.074 21 K CA 0.011 56.292 56.287 -0.010 0.000 0.936 21 K CB 0.096 32.584 32.500 -0.021 0.000 1.049 21 K HN 0.618 nan 8.250 nan 0.000 0.471 22 K N 2.586 122.932 120.400 -0.091 0.000 2.258 22 K HA 0.142 4.369 4.320 -0.156 0.000 0.284 22 K C -1.077 175.394 176.600 -0.216 0.000 1.051 22 K CA -0.335 55.787 56.287 -0.275 0.000 0.923 22 K CB 0.975 33.290 32.500 -0.308 0.000 1.046 22 K HN 0.402 nan 8.250 nan 0.000 0.474 23 S N 2.426 117.978 115.700 -0.248 0.000 2.500 23 S HA 0.428 4.804 4.470 -0.156 0.000 0.301 23 S C -1.117 173.359 174.600 -0.207 0.000 1.092 23 S CA -0.819 57.272 58.200 -0.181 0.000 1.030 23 S CB 1.854 64.973 63.200 -0.135 0.000 1.031 23 S HN 0.392 nan 8.310 nan 0.000 0.483 24 V N 3.859 123.660 119.914 -0.189 0.000 2.459 24 V HA 0.571 4.598 4.120 -0.156 0.000 0.295 24 V C -0.315 175.620 176.094 -0.265 0.000 1.029 24 V CA -0.785 61.397 62.300 -0.197 0.000 0.874 24 V CB 1.605 33.344 31.823 -0.138 0.000 0.985 24 V HN 0.694 nan 8.190 nan 0.000 0.438 25 R N 4.347 124.611 120.500 -0.394 0.000 2.388 25 R HA 0.517 4.763 4.340 -0.156 0.000 0.314 25 R C -0.410 175.701 176.300 -0.315 0.000 0.959 25 R CA -0.549 55.270 56.100 -0.469 0.000 0.851 25 R CB 1.936 31.656 30.300 -0.966 0.000 1.168 25 R HN 0.665 nan 8.270 nan 0.000 0.472 26 R N 1.427 121.814 120.500 -0.190 0.000 2.543 26 R HA 0.189 4.435 4.340 -0.156 0.000 0.268 26 R C 1.453 177.701 176.300 -0.086 0.000 1.067 26 R CA -0.787 55.235 56.100 -0.130 0.000 1.142 26 R CB 0.881 31.120 30.300 -0.101 0.000 1.110 26 R HN 0.261 nan 8.270 nan 0.000 0.549 27 L N 1.786 122.951 121.223 -0.097 0.000 2.081 27 L HA -0.230 4.017 4.340 -0.156 0.000 0.212 27 L C 2.156 179.135 176.870 0.181 0.000 1.080 27 L CA 2.129 56.952 54.840 -0.029 0.000 0.754 27 L CB -0.476 41.463 42.059 -0.200 0.000 0.893 27 L HN 0.813 nan 8.230 nan 0.000 0.433 28 S N -2.240 113.487 115.700 0.044 0.000 2.469 28 S HA -0.177 4.199 4.470 -0.156 0.000 0.238 28 S C 1.611 176.382 174.600 0.285 0.000 0.998 28 S CA 1.034 59.322 58.200 0.146 0.000 0.957 28 S CB -0.596 62.604 63.200 -0.001 0.000 0.764 28 S HN 0.563 nan 8.310 nan 0.000 0.514 29 D N 0.646 121.141 120.400 0.159 0.000 2.328 29 D HA 0.187 4.734 4.640 -0.156 0.000 0.226 29 D C 0.613 176.984 176.300 0.118 0.000 1.066 29 D CA 0.384 54.442 54.000 0.097 0.000 0.861 29 D CB -0.155 40.627 40.800 -0.030 0.000 0.912 29 D HN 0.436 nan 8.370 nan 0.000 0.521 30 M N 0.524 120.291 119.600 0.280 0.000 2.963 30 M HA 0.173 4.560 4.480 -0.156 0.000 0.350 30 M C -0.132 176.252 176.300 0.141 0.000 1.253 30 M CA -0.373 55.054 55.300 0.213 0.000 0.856 30 M CB 0.899 33.637 32.600 0.231 0.000 1.356 30 M HN -0.102 nan 8.290 nan 0.000 0.510 31 E N 0.641 120.809 120.200 -0.053 0.000 2.384 31 E HA 0.229 4.486 4.350 -0.156 0.000 0.266 31 E C 1.128 177.566 176.600 -0.269 0.000 1.012 31 E CA 1.046 57.048 56.400 -0.664 0.000 0.901 31 E CB 0.542 30.005 29.700 -0.396 0.000 0.967 31 E HN 0.652 nan 8.360 nan 0.000 0.435 32 G N 3.348 111.911 108.800 -0.396 0.000 2.143 32 G HA2 -0.312 3.554 3.960 -0.156 0.000 0.249 32 G HA3 -0.312 3.554 3.960 -0.156 0.000 0.249 32 G C 0.225 174.989 174.900 -0.227 0.000 0.981 32 G CA 0.543 45.502 45.100 -0.235 0.000 0.665 32 G HN 0.653 nan 8.290 nan 0.000 0.528 33 Y N -1.056 119.174 120.300 -0.118 0.000 2.500 33 Y HA 0.511 4.968 4.550 -0.156 0.000 0.284 33 Y C 1.312 177.197 175.900 -0.025 0.000 1.118 33 Y CA 0.097 58.170 58.100 -0.046 0.000 1.241 33 Y CB 0.371 38.794 38.460 -0.060 0.000 1.171 33 Y HN 0.207 nan 8.280 nan 0.000 0.540 34 F N -1.010 119.103 119.950 0.271 0.000 2.422 34 F HA 0.273 4.706 4.527 -0.156 0.000 0.333 34 F C 1.122 177.027 175.800 0.175 0.000 1.095 34 F CA -0.762 57.400 58.000 0.270 0.000 1.038 34 F CB 1.052 40.172 39.000 0.199 0.000 1.156 34 F HN -0.361 nan 8.300 nan 0.000 0.483 35 V N 0.026 120.155 119.914 0.358 0.000 2.282 35 V HA -0.271 3.756 4.120 -0.156 0.000 0.249 35 V C 0.925 177.140 176.094 0.201 0.000 1.057 35 V CA 1.846 64.284 62.300 0.230 0.000 1.032 35 V CB -0.407 31.535 31.823 0.198 0.000 0.645 35 V HN 0.712 nan 8.190 nan 0.000 0.447 36 D N -0.163 120.375 120.400 0.231 0.000 2.494 36 D HA 0.096 4.642 4.640 -0.156 0.000 0.217 36 D C 1.263 177.697 176.300 0.223 0.000 1.153 36 D CA -0.018 54.090 54.000 0.179 0.000 0.954 36 D CB 0.664 41.546 40.800 0.137 0.000 1.034 36 D HN 0.474 nan 8.370 nan 0.000 0.518 37 E N 1.930 122.251 120.200 0.201 0.000 2.110 37 E HA -0.163 4.093 4.350 -0.156 0.000 0.193 37 E C 1.682 178.457 176.600 0.292 0.000 0.988 37 E CA 0.712 57.258 56.400 0.243 0.000 0.804 37 E CB 0.303 30.092 29.700 0.148 0.000 0.745 37 E HN 0.408 nan 8.360 nan 0.000 0.458 38 R N 0.568 121.180 120.500 0.186 0.000 2.092 38 R HA -0.047 4.199 4.340 -0.156 0.000 0.231 38 R C 2.407 178.778 176.300 0.119 0.000 1.119 38 R CA 1.045 57.229 56.100 0.140 0.000 0.970 38 R CB -0.267 30.086 30.300 0.088 0.000 0.864 38 R HN 0.115 nan 8.270 nan 0.000 0.440 39 A N 0.472 123.363 122.820 0.118 0.000 1.898 39 A HA -0.198 4.028 4.320 -0.156 0.000 0.216 39 A C 1.874 179.499 177.584 0.067 0.000 1.181 39 A CA 1.085 53.164 52.037 0.069 0.000 0.620 39 A CB -0.785 18.248 19.000 0.054 0.000 0.819 39 A HN 0.600 nan 8.150 nan 0.000 0.442 40 W N 0.862 122.145 121.300 -0.029 0.000 2.335 40 W HA -0.203 4.363 4.660 -0.157 0.000 0.311 40 W C 2.198 178.706 176.519 -0.019 0.000 1.213 40 W CA 2.267 59.582 57.345 -0.050 0.000 1.274 40 W CB -0.116 29.372 29.460 0.046 0.000 1.148 40 W HN 0.262 nan 8.180 nan 0.000 0.498 41 K N 0.337 120.790 120.400 0.088 0.000 2.063 41 K HA -0.278 3.948 4.320 -0.156 0.000 0.208 41 K C 2.190 178.643 176.600 -0.246 0.000 1.048 41 K CA 1.993 58.184 56.287 -0.160 0.000 0.928 41 K CB -0.529 32.049 32.500 0.131 0.000 0.713 41 K HN 0.282 nan 8.250 nan 0.000 0.442 42 E N 0.266 120.391 120.200 -0.125 0.000 2.072 42 E HA -0.200 4.057 4.350 -0.156 0.000 0.191 42 E C 2.024 178.527 176.600 -0.163 0.000 0.985 42 E CA 0.892 57.223 56.400 -0.114 0.000 0.801 42 E CB 0.003 29.669 29.700 -0.057 0.000 0.750 42 E HN 0.199 nan 8.360 nan 0.000 0.452 43 L N 0.430 121.535 121.223 -0.197 0.000 2.141 43 L HA -0.111 4.135 4.340 -0.156 0.000 0.209 43 L C 2.174 178.884 176.870 -0.268 0.000 1.094 43 L CA 1.073 55.798 54.840 -0.192 0.000 0.763 43 L CB -0.232 41.734 42.059 -0.154 0.000 0.908 43 L HN 0.014 nan 8.230 nan 0.000 0.437 44 V N -0.578 119.063 119.914 -0.455 0.000 2.358 44 V HA -0.260 3.767 4.120 -0.156 0.000 0.246 44 V C 2.424 178.340 176.094 -0.297 0.000 1.047 44 V CA 1.890 63.901 62.300 -0.482 0.000 1.035 44 V CB -0.480 30.825 31.823 -0.865 0.000 0.658 44 V HN 0.470 nan 8.190 nan 0.000 0.452 45 E N 0.264 120.310 120.200 -0.257 0.000 2.150 45 E HA -0.219 4.038 4.350 -0.156 0.000 0.193 45 E C 2.212 178.742 176.600 -0.118 0.000 0.985 45 E CA 1.372 57.676 56.400 -0.159 0.000 0.814 45 E CB -0.047 29.578 29.700 -0.124 0.000 0.752 45 E HN 0.735 nan 8.360 nan 0.000 0.466 46 K N -0.075 120.255 120.400 -0.117 0.000 2.284 46 K HA 0.045 4.271 4.320 -0.156 0.000 0.198 46 K C 1.801 178.353 176.600 -0.080 0.000 1.048 46 K CA 1.051 57.287 56.287 -0.085 0.000 0.987 46 K CB 0.528 32.985 32.500 -0.073 0.000 0.800 46 K HN -0.021 nan 8.250 nan 0.000 0.486 47 E N 0.234 120.375 120.200 -0.097 0.000 3.155 47 E HA -0.064 4.192 4.350 -0.156 0.000 0.208 47 E C -0.835 175.707 176.600 -0.095 0.000 1.060 47 E CA 0.276 56.627 56.400 -0.081 0.000 1.522 47 E CB 0.706 30.369 29.700 -0.062 0.000 1.433 47 E HN 0.132 nan 8.360 nan 0.000 0.709 48 D N 2.037 122.360 120.400 -0.129 0.000 2.828 48 D HA -0.098 4.448 4.640 -0.156 0.000 0.241 48 D C -2.518 173.720 176.300 -0.103 0.000 1.142 48 D CA 0.485 54.398 54.000 -0.144 0.000 0.755 48 D CB -0.189 40.526 40.800 -0.141 0.000 1.014 48 D HN 0.148 nan 8.370 nan 0.000 0.420 49 P HA 0.064 nan 4.420 nan 0.000 0.270 49 P C 0.106 177.360 177.300 -0.077 0.000 1.223 49 P CA -0.532 62.546 63.100 -0.037 0.000 0.785 49 P CB 0.699 32.462 31.700 0.104 0.000 0.923 50 V N 2.946 122.790 119.914 -0.118 0.000 2.529 50 V HA -0.062 3.964 4.120 -0.156 0.000 0.292 50 V C 1.887 177.979 176.094 -0.003 0.000 1.028 50 V CA 0.335 62.557 62.300 -0.129 0.000 1.074 50 V CB 0.651 32.336 31.823 -0.230 0.000 0.958 50 V HN 0.354 nan 8.190 nan 0.000 0.481 51 V N 5.145 125.062 119.914 0.005 0.000 2.426 51 V HA 0.088 4.114 4.120 -0.156 0.000 0.242 51 V C 0.324 176.757 176.094 0.565 0.000 1.036 51 V CA 1.246 63.627 62.300 0.135 0.000 1.044 51 V CB -0.521 31.247 31.823 -0.091 0.000 0.688 51 V HN 0.951 nan 8.190 nan 0.000 0.462 52 Y N -1.948 118.502 120.300 0.249 0.000 2.656 52 Y HA 0.794 5.249 4.550 -0.158 0.000 0.334 52 Y C -0.944 175.066 175.900 0.185 0.000 1.179 52 Y CA -1.530 56.741 58.100 0.284 0.000 1.050 52 Y CB 1.182 39.759 38.460 0.195 0.000 1.308 52 Y HN -0.017 nan 8.280 nan 0.000 0.456 53 E N 1.105 121.472 120.200 0.278 0.000 2.288 53 E HA 0.698 4.955 4.350 -0.156 0.000 0.268 53 E C -1.660 174.958 176.600 0.030 0.000 0.885 53 E CA -1.276 55.156 56.400 0.053 0.000 0.767 53 E CB 3.274 33.013 29.700 0.065 0.000 1.220 53 E HN 0.500 nan 8.360 nan 0.000 0.427 54 V N 2.553 122.397 119.914 -0.117 0.000 2.604 54 V HA 0.350 4.376 4.120 -0.156 0.000 0.305 54 V C -1.379 174.559 176.094 -0.260 0.000 1.043 54 V CA -0.847 61.421 62.300 -0.053 0.000 0.888 54 V CB 1.022 32.878 31.823 0.056 0.000 0.995 54 V HN 0.599 nan 8.190 nan 0.000 0.429 55 Y N 2.677 122.994 120.300 0.028 0.000 2.388 55 Y HA 0.738 5.195 4.550 -0.156 0.000 0.328 55 Y C 0.398 176.310 175.900 0.019 0.000 0.963 55 Y CA -0.478 57.636 58.100 0.023 0.000 1.240 55 Y CB 1.750 40.228 38.460 0.031 0.000 1.118 55 Y HN 0.720 nan 8.280 nan 0.000 0.484 56 A N 2.795 125.671 122.820 0.093 0.000 2.318 56 A HA 0.794 5.020 4.320 -0.156 0.000 0.324 56 A C -1.169 176.352 177.584 -0.104 0.000 1.170 56 A CA -0.728 51.324 52.037 0.026 0.000 0.810 56 A CB 0.873 19.919 19.000 0.076 0.000 1.198 56 A HN 0.480 nan 8.150 nan 0.000 0.484 57 V N 3.541 123.244 119.914 -0.351 0.000 2.293 57 V HA 0.316 4.342 4.120 -0.156 0.000 0.275 57 V C -0.155 175.710 176.094 -0.382 0.000 1.021 57 V CA -0.232 61.785 62.300 -0.472 0.000 0.815 57 V CB 0.559 31.820 31.823 -0.937 0.000 1.025 57 V HN 0.957 nan 8.190 nan 0.000 0.448 58 E N 3.486 123.590 120.200 -0.160 0.000 2.212 58 E HA 0.554 4.810 4.350 -0.156 0.000 0.268 58 E C -0.883 175.699 176.600 -0.029 0.000 0.902 58 E CA -0.860 55.489 56.400 -0.086 0.000 0.779 58 E CB 2.206 31.904 29.700 -0.004 0.000 1.172 58 E HN 0.509 nan 8.360 nan 0.000 0.409 59 Q N 1.011 120.803 119.800 -0.014 0.000 2.207 59 Q HA 0.254 4.501 4.340 -0.156 0.000 0.237 59 Q C -0.215 175.799 176.000 0.023 0.000 0.998 59 Q CA -0.552 55.264 55.803 0.023 0.000 0.951 59 Q CB 0.815 29.573 28.738 0.034 0.000 1.213 59 Q HN 0.528 nan 8.270 nan 0.000 0.499 60 E N 0.813 121.031 120.200 0.030 0.000 2.418 60 E HA -0.048 4.208 4.350 -0.156 0.000 0.261 60 E C -0.606 176.011 176.600 0.028 0.000 1.070 60 E CA 0.118 56.535 56.400 0.029 0.000 0.931 60 E CB 0.552 30.269 29.700 0.029 0.000 0.954 60 E HN 0.306 nan 8.360 nan 0.000 0.439 61 E N 3.257 123.476 120.200 0.032 0.000 1.858 61 E HA 0.023 4.279 4.350 -0.156 0.000 0.278 61 E C -0.659 175.956 176.600 0.025 0.000 1.172 61 E CA 0.354 56.773 56.400 0.031 0.000 1.127 61 E CB 0.274 29.997 29.700 0.039 0.000 1.084 61 E HN 0.108 nan 8.360 nan 0.000 0.455 62 K N 1.593 122.006 120.400 0.022 0.000 2.203 62 K HA 0.197 4.424 4.320 -0.156 0.000 0.251 62 K C -0.103 176.508 176.600 0.018 0.000 0.944 62 K CA -0.742 55.558 56.287 0.021 0.000 0.829 62 K CB 1.965 34.480 32.500 0.025 0.000 1.125 62 K HN 0.260 nan 8.250 nan 0.000 0.430 63 E N 0.381 120.592 120.200 0.019 0.000 2.414 63 E HA -0.032 4.224 4.350 -0.156 0.000 0.263 63 E C 0.579 177.191 176.600 0.019 0.000 1.000 63 E CA 1.147 57.557 56.400 0.018 0.000 0.914 63 E CB 0.292 30.003 29.700 0.020 0.000 0.948 63 E HN 0.810 nan 8.360 nan 0.000 0.444 64 G N 3.883 112.694 108.800 0.017 0.000 2.225 64 G HA2 -0.247 3.619 3.960 -0.156 0.000 0.254 64 G HA3 -0.247 3.619 3.960 -0.156 0.000 0.254 64 G C 0.262 175.170 174.900 0.013 0.000 0.988 64 G CA 0.328 45.438 45.100 0.017 0.000 0.625 64 G HN 0.662 nan 8.290 nan 0.000 0.527 65 D N -0.074 120.333 120.400 0.010 0.000 2.423 65 D HA 0.728 5.275 4.640 -0.156 0.000 0.255 65 D C 0.430 176.722 176.300 -0.013 0.000 1.174 65 D CA -0.152 53.852 54.000 0.006 0.000 1.008 65 D CB 0.856 41.665 40.800 0.014 0.000 1.101 65 D HN 0.248 nan 8.370 nan 0.000 0.516 66 L N 1.897 123.107 121.223 -0.022 0.000 2.431 66 L HA 0.376 4.622 4.340 -0.156 0.000 0.266 66 L C -0.492 176.320 176.870 -0.097 0.000 0.978 66 L CA -0.988 53.817 54.840 -0.059 0.000 0.822 66 L CB 2.071 44.118 42.059 -0.020 0.000 1.310 66 L HN 0.227 nan 8.230 nan 0.000 0.409 67 N N 1.795 120.305 118.700 -0.316 0.000 2.472 67 N HA 0.732 5.378 4.740 -0.156 0.000 0.289 67 N C -1.107 174.165 175.510 -0.396 0.000 1.156 67 N CA -0.251 52.507 53.050 -0.487 0.000 0.940 67 N CB 1.838 39.765 38.487 -0.934 0.000 1.200 67 N HN 0.402 nan 8.380 nan 0.000 0.511 68 F N -1.745 118.044 119.950 -0.268 0.000 2.613 68 F HA 0.918 5.363 4.527 -0.137 0.000 0.310 68 F C -1.100 174.771 175.800 0.118 0.000 1.085 68 F CA -1.291 56.671 58.000 -0.064 0.000 0.945 68 F CB 1.330 40.322 39.000 -0.014 0.000 1.298 68 F HN 0.483 nan 8.300 nan 0.000 0.455 69 A N 1.275 124.313 122.820 0.362 0.000 2.566 69 A HA 0.702 4.929 4.320 -0.156 0.000 0.297 69 A C -0.719 176.995 177.584 0.218 0.000 1.059 69 A CA -0.386 51.814 52.037 0.272 0.000 0.691 69 A CB 1.115 20.306 19.000 0.318 0.000 1.282 69 A HN 1.213 nan 8.150 nan 0.000 0.401 70 T N -0.350 114.303 114.554 0.166 0.000 2.928 70 T HA 0.763 5.020 4.350 -0.156 0.000 0.284 70 T C -0.043 174.603 174.700 -0.089 0.000 1.008 70 T CA -0.414 61.691 62.100 0.007 0.000 1.057 70 T CB 1.388 70.278 68.868 0.038 0.000 1.018 70 T HN 0.632 nan 8.240 nan 0.000 0.493 71 T N 1.647 115.898 114.554 -0.505 0.000 2.848 71 T HA 0.509 4.765 4.350 -0.156 0.000 0.285 71 T C -0.487 173.917 174.700 -0.492 0.000 0.995 71 T CA -0.670 61.130 62.100 -0.499 0.000 0.970 71 T CB 1.463 69.861 68.868 -0.783 0.000 0.976 71 T HN 0.595 nan 8.240 nan 0.000 0.441 72 V N 4.530 124.341 119.914 -0.171 0.000 2.318 72 V HA 0.363 4.390 4.120 -0.156 0.000 0.271 72 V C -0.066 175.923 176.094 -0.174 0.000 1.030 72 V CA -0.694 61.465 62.300 -0.236 0.000 0.844 72 V CB 0.860 32.553 31.823 -0.217 0.000 1.015 72 V HN 0.724 nan 8.190 nan 0.000 0.460 73 L N 5.962 127.141 121.223 -0.073 0.000 2.255 73 L HA 0.511 4.757 4.340 -0.156 0.000 0.289 73 L C -0.613 176.367 176.870 0.183 0.000 1.046 73 L CA -0.494 54.475 54.840 0.214 0.000 0.816 73 L CB 0.822 43.126 42.059 0.407 0.000 1.197 73 L HN 0.531 nan 8.230 nan 0.000 0.427 74 Y N 5.777 126.305 120.300 0.380 0.000 2.326 74 Y HA 0.204 4.661 4.550 -0.155 0.000 0.333 74 Y C -1.702 174.401 175.900 0.338 0.000 1.240 74 Y CA -1.747 56.552 58.100 0.332 0.000 1.365 74 Y CB 0.145 38.796 38.460 0.319 0.000 1.289 74 Y HN 0.465 nan 8.280 nan 0.000 0.548 75 P HA 0.390 nan 4.420 nan 0.000 0.279 75 P C -0.232 176.928 177.300 -0.233 0.000 1.239 75 P CA -0.009 63.153 63.100 0.103 0.000 0.789 75 P CB 1.510 33.263 31.700 0.089 0.000 0.933 76 G N 1.286 109.757 108.800 -0.549 0.000 2.316 76 G HA2 0.386 4.253 3.960 -0.156 0.000 0.296 76 G HA3 0.386 4.253 3.960 -0.156 0.000 0.296 76 G C -2.018 172.340 174.900 -0.903 0.000 1.399 76 G CA -0.754 43.627 45.100 -1.198 0.000 0.833 76 G HN 0.423 nan 8.290 nan 0.000 0.565 77 K N -0.726 119.292 120.400 -0.636 0.000 2.469 77 K HA 0.650 4.877 4.320 -0.156 0.000 0.254 77 K C -1.200 175.353 176.600 -0.079 0.000 0.939 77 K CA -0.904 55.247 56.287 -0.226 0.000 0.812 77 K CB 3.190 35.535 32.500 -0.257 0.000 1.301 77 K HN 0.288 nan 8.250 nan 0.000 0.433 78 V N 2.935 122.814 119.914 -0.058 0.000 2.275 78 V HA 0.337 4.363 4.120 -0.156 0.000 0.272 78 V C 0.830 176.904 176.094 -0.033 0.000 1.028 78 V CA 0.365 62.582 62.300 -0.138 0.000 0.810 78 V CB -0.004 31.477 31.823 -0.570 0.000 1.043 78 V HN 1.144 nan 8.190 nan 0.000 0.453 79 G N 5.604 114.383 108.800 -0.034 0.000 2.601 79 G HA2 -0.322 3.545 3.960 -0.156 0.000 0.306 79 G HA3 -0.322 3.545 3.960 -0.156 0.000 0.306 79 G C 0.865 175.720 174.900 -0.074 0.000 1.172 79 G CA 0.780 45.865 45.100 -0.024 0.000 0.966 79 G HN 0.571 nan 8.290 nan 0.000 0.542 80 K N 1.386 121.746 120.400 -0.066 0.000 2.361 80 K HA 0.213 4.440 4.320 -0.156 0.000 0.194 80 K C 0.876 177.332 176.600 -0.239 0.000 1.032 80 K CA 0.279 56.475 56.287 -0.151 0.000 1.048 80 K CB 0.559 33.001 32.500 -0.096 0.000 0.842 80 K HN 0.515 nan 8.250 nan 0.000 0.526 81 E N 1.096 121.250 120.200 -0.076 0.000 2.194 81 E HA 0.121 4.378 4.350 -0.156 0.000 0.284 81 E C -0.919 175.730 176.600 0.083 0.000 1.035 81 E CA -0.505 55.934 56.400 0.065 0.000 0.836 81 E CB 0.442 30.348 29.700 0.344 0.000 1.070 81 E HN -0.076 nan 8.360 nan 0.000 0.401 82 F N 3.488 123.568 119.950 0.216 0.000 2.602 82 F HA -0.011 4.423 4.527 -0.155 0.000 0.367 82 F C 0.805 176.850 175.800 0.409 0.000 1.126 82 F CA -0.349 57.783 58.000 0.220 0.000 1.321 82 F CB 0.291 39.387 39.000 0.159 0.000 1.094 82 F HN 0.437 nan 8.300 nan 0.000 0.594 83 F N 3.516 123.674 119.950 0.347 0.000 2.629 83 F HA 0.071 4.504 4.527 -0.157 0.000 0.377 83 F C 0.190 176.181 175.800 0.318 0.000 1.101 83 F CA -0.588 57.566 58.000 0.257 0.000 1.301 83 F CB -0.609 38.545 39.000 0.257 0.000 1.062 83 F HN 0.257 nan 8.300 nan 0.000 0.583 84 F N -1.142 119.107 119.950 0.499 0.000 2.664 84 F HA 0.661 5.094 4.527 -0.157 0.000 0.317 84 F C -0.414 175.418 175.800 0.053 0.000 1.108 84 F CA -1.887 56.246 58.000 0.223 0.000 0.957 84 F CB 0.136 39.197 39.000 0.103 0.000 1.365 84 F HN 0.348 nan 8.300 nan 0.000 0.475 85 T N -1.741 112.937 114.554 0.206 0.000 2.868 85 T HA 0.296 4.552 4.350 -0.156 0.000 0.292 85 T C 0.732 175.554 174.700 0.205 0.000 1.028 85 T CA -0.580 61.412 62.100 -0.181 0.000 1.059 85 T CB 1.285 69.979 68.868 -0.290 0.000 0.991 85 T HN 0.788 nan 8.240 nan 0.000 0.531 86 K N 1.244 121.791 120.400 0.245 0.000 2.074 86 K HA 0.107 4.333 4.320 -0.156 0.000 0.209 86 K C 1.194 178.049 176.600 0.426 0.000 1.048 86 K CA 1.234 57.656 56.287 0.225 0.000 0.926 86 K CB -0.870 31.711 32.500 0.135 0.000 0.713 86 K HN 1.135 nan 8.250 nan 0.000 0.444 87 G N 1.747 110.781 108.800 0.390 0.000 2.777 87 G HA2 -0.172 3.695 3.960 -0.156 0.000 0.686 87 G HA3 -0.172 3.695 3.960 -0.156 0.000 0.686 87 G C -0.917 174.134 174.900 0.252 0.000 1.177 87 G CA -0.197 45.054 45.100 0.253 0.000 0.775 87 G HN 0.521 nan 8.290 nan 0.000 0.613 88 H N -0.323 118.625 119.070 -0.203 0.000 3.014 88 H HA 0.706 5.168 4.556 -0.157 0.000 0.337 88 H C -1.340 173.640 175.328 -0.579 0.000 1.320 88 H CA -1.210 54.604 56.048 -0.389 0.000 1.128 88 H CB 0.996 30.337 29.762 -0.702 0.000 1.862 88 H HN 0.463 nan 8.280 nan 0.000 0.536 89 F N 0.438 120.251 119.950 -0.228 0.000 2.403 89 F HA 0.304 4.737 4.527 -0.156 0.000 0.326 89 F C 1.012 176.783 175.800 -0.048 0.000 1.081 89 F CA -0.396 57.470 58.000 -0.223 0.000 1.041 89 F CB 0.921 39.844 39.000 -0.127 0.000 1.234 89 F HN 0.476 nan 8.300 nan 0.000 0.503 90 H N 0.332 119.544 119.070 0.236 0.000 2.683 90 H HA 0.292 4.755 4.556 -0.155 0.000 0.339 90 H C 0.710 176.075 175.328 0.062 0.000 1.081 90 H CA -0.081 56.035 56.048 0.113 0.000 1.432 90 H CB 1.312 31.127 29.762 0.087 0.000 1.462 90 H HN 0.813 nan 8.280 nan 0.000 0.557 91 A N 3.954 126.865 122.820 0.152 0.000 1.908 91 A HA -0.144 4.082 4.320 -0.156 0.000 0.218 91 A C 0.843 178.456 177.584 0.048 0.000 1.181 91 A CA 1.160 53.244 52.037 0.078 0.000 0.627 91 A CB -0.148 18.890 19.000 0.063 0.000 0.818 91 A HN 0.642 nan 8.150 nan 0.000 0.445 92 K N 0.754 121.182 120.400 0.047 0.000 2.250 92 K HA 0.348 4.574 4.320 -0.156 0.000 0.285 92 K C 0.361 176.961 176.600 0.000 0.000 1.097 92 K CA -0.297 55.995 56.287 0.009 0.000 0.913 92 K CB 0.886 33.386 32.500 -0.000 0.000 1.179 92 K HN 0.342 nan 8.250 nan 0.000 0.462 93 L N 2.253 123.426 121.223 -0.084 0.000 2.191 93 L HA -0.193 4.053 4.340 -0.156 0.000 0.212 93 L C 1.442 178.044 176.870 -0.446 0.000 1.103 93 L CA 1.517 56.242 54.840 -0.192 0.000 0.769 93 L CB -0.036 41.868 42.059 -0.259 0.000 0.908 93 L HN 0.696 nan 8.230 nan 0.000 0.438 94 D N -1.288 118.826 120.400 -0.476 0.000 2.328 94 D HA -0.074 4.472 4.640 -0.156 0.000 0.226 94 D C 0.649 176.895 176.300 -0.091 0.000 1.066 94 D CA -0.110 53.610 54.000 -0.467 0.000 0.861 94 D CB -0.174 40.458 40.800 -0.279 0.000 0.912 94 D HN -0.012 nan 8.370 nan 0.000 0.521 95 R N 0.909 121.414 120.500 0.008 0.000 2.347 95 R HA 0.579 4.825 4.340 -0.156 0.000 0.304 95 R C 0.291 176.718 176.300 0.211 0.000 1.072 95 R CA -0.145 56.010 56.100 0.091 0.000 0.980 95 R CB 0.685 30.991 30.300 0.010 0.000 0.986 95 R HN 0.186 nan 8.270 nan 0.000 0.448 96 A N 2.350 125.258 122.820 0.147 0.000 2.257 96 A HA 0.578 4.805 4.320 -0.156 0.000 0.290 96 A C -0.435 177.240 177.584 0.151 0.000 1.201 96 A CA -0.155 51.948 52.037 0.111 0.000 0.863 96 A CB 0.553 19.618 19.000 0.109 0.000 1.256 96 A HN 0.696 nan 8.150 nan 0.000 0.506 97 E N -1.732 118.506 120.200 0.063 0.000 2.390 97 E HA 0.535 4.792 4.350 -0.156 0.000 0.280 97 E C -2.207 174.467 176.600 0.123 0.000 0.992 97 E CA -0.536 55.949 56.400 0.141 0.000 0.790 97 E CB 2.141 31.939 29.700 0.163 0.000 1.248 97 E HN 0.420 nan 8.360 nan 0.000 0.447 98 V N 3.502 123.530 119.914 0.190 0.000 2.483 98 V HA 0.423 4.449 4.120 -0.156 0.000 0.297 98 V C -1.309 174.912 176.094 0.210 0.000 1.027 98 V CA -0.650 61.765 62.300 0.192 0.000 0.855 98 V CB 1.076 32.990 31.823 0.152 0.000 0.995 98 V HN 0.580 nan 8.190 nan 0.000 0.424 99 Y N 3.147 123.427 120.300 -0.034 0.000 2.387 99 Y HA 0.693 5.152 4.550 -0.151 0.000 0.330 99 Y C 0.106 175.981 175.900 -0.043 0.000 1.133 99 Y CA -1.006 57.069 58.100 -0.042 0.000 1.152 99 Y CB 2.150 40.492 38.460 -0.197 0.000 1.215 99 Y HN 0.347 nan 8.280 nan 0.000 0.466 100 V N 2.915 122.891 119.914 0.104 0.000 2.409 100 V HA 0.596 4.623 4.120 -0.156 0.000 0.290 100 V C -0.170 175.924 176.094 -0.001 0.000 1.017 100 V CA -1.357 60.950 62.300 0.012 0.000 0.841 100 V CB 1.094 32.882 31.823 -0.059 0.000 1.003 100 V HN 0.909 nan 8.190 nan 0.000 0.426 101 A N 4.922 127.738 122.820 -0.006 0.000 2.450 101 A HA 0.633 4.859 4.320 -0.156 0.000 0.255 101 A C 0.677 178.199 177.584 -0.103 0.000 1.096 101 A CA 0.081 52.108 52.037 -0.017 0.000 0.778 101 A CB 0.288 19.332 19.000 0.073 0.000 1.031 101 A HN 0.914 nan 8.150 nan 0.000 0.494 102 L N 0.982 122.113 121.223 -0.154 0.000 2.577 102 L HA 0.367 4.613 4.340 -0.156 0.000 0.225 102 L C 0.858 177.678 176.870 -0.083 0.000 1.053 102 L CA 0.522 55.228 54.840 -0.224 0.000 0.866 102 L CB 0.155 42.000 42.059 -0.356 0.000 1.132 102 L HN 0.736 nan 8.230 nan 0.000 0.486 103 K N -0.539 119.840 120.400 -0.036 0.000 2.562 103 K HA 0.512 4.739 4.320 -0.156 0.000 0.267 103 K C -0.576 176.110 176.600 0.142 0.000 0.938 103 K CA 0.098 56.410 56.287 0.042 0.000 0.840 103 K CB 2.081 34.597 32.500 0.027 0.000 1.390 103 K HN 0.053 nan 8.250 nan 0.000 0.428 104 G N 2.272 111.175 108.800 0.172 0.000 2.587 104 G HA2 -0.172 3.695 3.960 -0.156 0.000 0.212 104 G HA3 -0.172 3.695 3.960 -0.156 0.000 0.212 104 G C -1.462 173.592 174.900 0.257 0.000 1.327 104 G CA -0.172 45.070 45.100 0.237 0.000 0.898 104 G HN 0.620 nan 8.290 nan 0.000 0.551 105 K N 0.039 120.530 120.400 0.152 0.000 2.545 105 K HA 0.663 4.890 4.320 -0.156 0.000 0.252 105 K C 0.380 176.689 176.600 -0.484 0.000 0.948 105 K CA 0.138 56.378 56.287 -0.078 0.000 0.827 105 K CB 1.034 33.489 32.500 -0.073 0.000 1.128 105 K HN 1.637 nan 8.250 nan 0.000 0.429 106 G N 1.384 109.654 108.800 -0.883 0.000 2.772 106 G HA2 0.775 4.642 3.960 -0.156 0.000 0.284 106 G HA3 0.775 4.642 3.960 -0.156 0.000 0.284 106 G C -0.851 173.580 174.900 -0.782 0.000 1.217 106 G CA -0.385 43.900 45.100 -1.357 0.000 0.831 106 G HN 0.831 nan 8.290 nan 0.000 0.523 107 G N -1.374 106.978 108.800 -0.747 0.000 2.441 107 G HA2 0.555 4.421 3.960 -0.156 0.000 0.294 107 G HA3 0.555 4.421 3.960 -0.156 0.000 0.294 107 G C -1.615 172.845 174.900 -0.734 0.000 1.393 107 G CA -0.347 44.200 45.100 -0.922 0.000 0.796 107 G HN 0.801 nan 8.290 nan 0.000 0.494 108 M N 0.923 119.965 119.600 -0.931 0.000 2.321 108 M HA 0.651 5.037 4.480 -0.156 0.000 0.315 108 M C -1.285 174.779 176.300 -0.393 0.000 1.052 108 M CA -0.835 54.122 55.300 -0.572 0.000 0.936 108 M CB 1.596 33.826 32.600 -0.617 0.000 1.639 108 M HN 0.395 nan 8.290 nan 0.000 0.433 109 L N 5.751 126.868 121.223 -0.177 0.000 2.276 109 L HA 0.507 4.754 4.340 -0.156 0.000 0.286 109 L C -1.316 175.485 176.870 -0.115 0.000 1.061 109 L CA -0.602 54.176 54.840 -0.103 0.000 0.807 109 L CB 1.248 43.109 42.059 -0.331 0.000 1.177 109 L HN 0.661 nan 8.230 nan 0.000 0.429 110 L N 3.992 125.259 121.223 0.072 0.000 2.370 110 L HA 0.598 4.845 4.340 -0.156 0.000 0.266 110 L C -0.517 176.624 176.870 0.452 0.000 1.002 110 L CA -0.282 54.698 54.840 0.234 0.000 0.818 110 L CB 2.071 44.137 42.059 0.012 0.000 1.325 110 L HN 0.582 nan 8.230 nan 0.000 0.418 111 Q N -0.234 119.806 119.800 0.401 0.000 2.391 111 Q HA 0.637 4.884 4.340 -0.156 0.000 0.279 111 Q C -1.011 174.924 176.000 -0.108 0.000 1.028 111 Q CA -0.940 54.963 55.803 0.168 0.000 0.836 111 Q CB 2.012 30.707 28.738 -0.070 0.000 1.414 111 Q HN 0.623 nan 8.270 nan 0.000 0.397 112 T N -1.636 112.693 114.554 -0.376 0.000 2.788 112 T HA 0.328 4.584 4.350 -0.156 0.000 0.287 112 T C -1.796 172.903 174.700 -0.003 0.000 1.007 112 T CA -1.363 60.460 62.100 -0.462 0.000 1.005 112 T CB 0.493 68.961 68.868 -0.667 0.000 1.012 112 T HN 0.501 nan 8.240 nan 0.000 0.530 113 P HA -0.015 nan 4.420 nan 0.000 0.226 113 P C 0.712 177.975 177.300 -0.062 0.000 1.146 113 P CA 0.837 63.869 63.100 -0.113 0.000 0.773 113 P CB 0.017 31.593 31.700 -0.207 0.000 0.772 114 E N -1.915 118.248 120.200 -0.061 0.000 2.474 114 E HA 0.259 4.516 4.350 -0.156 0.000 0.195 114 E C 1.461 178.100 176.600 0.066 0.000 1.039 114 E CA 0.518 56.909 56.400 -0.015 0.000 0.881 114 E CB -0.613 29.055 29.700 -0.054 0.000 0.970 114 E HN 0.113 nan 8.360 nan 0.000 0.486 115 G N 0.845 109.681 108.800 0.060 0.000 2.157 115 G HA2 -0.239 3.628 3.960 -0.156 0.000 0.248 115 G HA3 -0.239 3.628 3.960 -0.156 0.000 0.248 115 G C -0.416 174.396 174.900 -0.146 0.000 0.979 115 G CA 0.046 45.162 45.100 0.027 0.000 0.650 115 G HN 0.226 nan 8.290 nan 0.000 0.529 116 D N 1.291 121.643 120.400 -0.080 0.000 2.383 116 D HA 0.552 5.098 4.640 -0.156 0.000 0.252 116 D C 0.605 176.926 176.300 0.036 0.000 1.166 116 D CA 1.112 55.088 54.000 -0.039 0.000 0.879 116 D CB 1.460 42.255 40.800 -0.008 0.000 1.164 116 D HN 0.681 nan 8.370 nan 0.000 0.462 117 A N 2.592 125.446 122.820 0.056 0.000 2.340 117 A HA 0.603 4.830 4.320 -0.156 0.000 0.331 117 A C -0.134 177.558 177.584 0.181 0.000 1.140 117 A CA -0.676 51.446 52.037 0.142 0.000 0.801 117 A CB 1.630 20.650 19.000 0.033 0.000 1.234 117 A HN 0.382 nan 8.150 nan 0.000 0.469 118 K N 0.921 121.437 120.400 0.193 0.000 2.375 118 K HA 0.492 4.718 4.320 -0.156 0.000 0.249 118 K C -1.648 175.015 176.600 0.105 0.000 0.942 118 K CA -0.488 55.848 56.287 0.082 0.000 0.806 118 K CB 1.424 33.862 32.500 -0.102 0.000 1.227 118 K HN 0.799 nan 8.250 nan 0.000 0.430 119 W N 7.162 128.394 121.300 -0.113 0.000 2.532 119 W HA 0.494 5.062 4.660 -0.153 0.000 0.321 119 W C -1.556 174.871 176.519 -0.152 0.000 1.037 119 W CA -0.856 56.407 57.345 -0.138 0.000 1.220 119 W CB 0.875 30.270 29.460 -0.109 0.000 1.361 119 W HN 0.331 nan 8.180 nan 0.000 0.468 120 I N 5.390 125.431 120.570 -0.881 0.000 2.382 120 I HA 0.054 4.130 4.170 -0.156 0.000 0.286 120 I C 0.594 175.993 176.117 -1.197 0.000 1.002 120 I CA -0.464 60.344 61.300 -0.820 0.000 1.135 120 I CB 1.152 38.825 38.000 -0.544 0.000 1.288 120 I HN 0.313 nan 8.210 nan 0.000 0.448 121 S N 7.268 122.438 115.700 -0.883 0.000 2.549 121 S HA 0.467 4.843 4.470 -0.156 0.000 0.283 121 S C -0.235 174.124 174.600 -0.402 0.000 1.320 121 S CA -0.018 57.833 58.200 -0.581 0.000 1.058 121 S CB 0.225 63.310 63.200 -0.191 0.000 0.882 121 S HN 0.520 nan 8.310 nan 0.000 0.498 122 M N 3.884 123.291 119.600 -0.321 0.000 2.204 122 M HA 0.440 4.827 4.480 -0.156 0.000 0.293 122 M C -0.628 175.674 176.300 0.003 0.000 0.994 122 M CA -0.285 54.941 55.300 -0.123 0.000 0.925 122 M CB 2.203 34.808 32.600 0.008 0.000 1.577 122 M HN 0.664 nan 8.290 nan 0.000 0.439 123 E N 2.541 122.761 120.200 0.034 0.000 2.378 123 E HA 0.547 4.803 4.350 -0.156 0.000 0.265 123 E C -2.608 174.037 176.600 0.075 0.000 0.932 123 E CA -2.256 54.186 56.400 0.070 0.000 0.795 123 E CB 1.779 31.490 29.700 0.019 0.000 1.296 123 E HN 0.260 nan 8.360 nan 0.000 0.438 124 P HA -0.025 nan 4.420 nan 0.000 0.262 124 P C 0.476 177.777 177.300 0.002 0.000 1.182 124 P CA 1.205 64.323 63.100 0.029 0.000 0.761 124 P CB 0.301 32.019 31.700 0.031 0.000 0.795 125 G N 1.806 110.590 108.800 -0.027 0.000 2.232 125 G HA2 -0.210 3.657 3.960 -0.156 0.000 0.226 125 G HA3 -0.210 3.657 3.960 -0.156 0.000 0.226 125 G C 0.272 175.155 174.900 -0.028 0.000 0.996 125 G CA -0.097 44.985 45.100 -0.029 0.000 0.626 125 G HN 0.576 nan 8.290 nan 0.000 0.509 126 T N 1.745 116.286 114.554 -0.022 0.000 2.799 126 T HA 0.460 4.717 4.350 -0.156 0.000 0.296 126 T C 0.342 175.023 174.700 -0.032 0.000 0.947 126 T CA 0.169 62.249 62.100 -0.034 0.000 1.141 126 T CB 2.068 70.908 68.868 -0.046 0.000 0.891 126 T HN 0.466 nan 8.240 nan 0.000 0.533 127 V N 5.185 125.080 119.914 -0.033 0.000 2.370 127 V HA 0.334 4.360 4.120 -0.156 0.000 0.279 127 V C 0.109 176.187 176.094 -0.027 0.000 1.029 127 V CA -0.708 61.583 62.300 -0.014 0.000 0.870 127 V CB 1.571 33.390 31.823 -0.006 0.000 0.984 127 V HN 0.672 nan 8.190 nan 0.000 0.451 128 V N 5.497 125.396 119.914 -0.026 0.000 2.370 128 V HA 0.317 4.343 4.120 -0.156 0.000 0.283 128 V C -0.589 175.495 176.094 -0.017 0.000 1.023 128 V CA -0.798 61.445 62.300 -0.095 0.000 0.857 128 V CB 1.378 33.045 31.823 -0.259 0.000 0.985 128 V HN 0.797 nan 8.190 nan 0.000 0.443 129 Y N 5.045 125.260 120.300 -0.142 0.000 2.425 129 Y HA 0.523 4.978 4.550 -0.159 0.000 0.347 129 Y C -0.125 175.664 175.900 -0.184 0.000 0.976 129 Y CA -0.457 57.574 58.100 -0.114 0.000 1.190 129 Y CB 1.191 39.594 38.460 -0.094 0.000 1.136 129 Y HN 0.431 nan 8.280 nan 0.000 0.517 130 V N 9.968 129.515 119.914 -0.611 0.000 2.334 130 V HA 0.269 4.295 4.120 -0.156 0.000 0.267 130 V C -2.106 173.505 176.094 -0.805 0.000 1.040 130 V CA -1.938 59.972 62.300 -0.649 0.000 0.866 130 V CB 0.400 31.916 31.823 -0.512 0.000 1.019 130 V HN 0.724 nan 8.190 nan 0.000 0.468 131 P HA 0.271 nan 4.420 nan 0.000 0.274 131 P C -2.656 174.709 177.300 0.109 0.000 1.246 131 P CA -1.791 61.052 63.100 -0.427 0.000 0.795 131 P CB -0.193 31.474 31.700 -0.055 0.000 1.006 132 P HA -0.093 nan 4.420 nan 0.000 0.263 132 P C -0.515 177.038 177.300 0.421 0.000 1.175 132 P CA 0.973 64.209 63.100 0.227 0.000 0.761 132 P CB -0.300 31.569 31.700 0.282 0.000 0.794 133 Y N -2.045 118.357 120.300 0.169 0.000 4.884 133 Y HA -0.196 4.262 4.550 -0.155 0.000 0.276 133 Y C 0.015 175.952 175.900 0.062 0.000 0.915 133 Y CA 0.481 58.629 58.100 0.079 0.000 1.768 133 Y CB -2.504 35.916 38.460 -0.067 0.000 1.172 133 Y HN 0.379 nan 8.280 nan 0.000 0.470 134 W N 1.879 123.271 121.300 0.153 0.000 2.331 134 W HA 0.712 5.279 4.660 -0.156 0.000 0.306 134 W C 0.478 176.893 176.519 -0.174 0.000 1.162 134 W CA -0.181 57.171 57.345 0.012 0.000 1.232 134 W CB 0.742 30.168 29.460 -0.056 0.000 1.235 134 W HN 0.193 nan 8.180 nan 0.000 0.479 135 A N 4.511 127.040 122.820 -0.486 0.000 2.406 135 A HA 0.448 4.675 4.320 -0.156 0.000 0.243 135 A C -0.276 177.146 177.584 -0.270 0.000 1.082 135 A CA -0.036 51.417 52.037 -0.974 0.000 0.786 135 A CB 0.132 17.944 19.000 -1.979 0.000 1.029 135 A HN 0.691 nan 8.150 nan 0.000 0.495 136 H N 0.081 118.957 119.070 -0.324 0.000 2.954 136 H HA 0.695 5.158 4.556 -0.155 0.000 0.361 136 H C -0.959 174.240 175.328 -0.214 0.000 1.122 136 H CA -0.798 55.103 56.048 -0.245 0.000 1.217 136 H CB 1.024 30.553 29.762 -0.387 0.000 1.776 136 H HN 0.821 nan 8.280 nan 0.000 0.533 137 R N 1.945 122.288 120.500 -0.263 0.000 2.621 137 R HA 0.422 4.669 4.340 -0.156 0.000 0.284 137 R C -1.150 174.993 176.300 -0.262 0.000 0.998 137 R CA -0.456 55.439 56.100 -0.342 0.000 0.895 137 R CB 1.985 31.760 30.300 -0.876 0.000 1.195 137 R HN 0.865 nan 8.270 nan 0.000 0.450 138 T N 0.133 114.641 114.554 -0.078 0.000 2.902 138 T HA 0.616 4.872 4.350 -0.156 0.000 0.283 138 T C -0.345 174.465 174.700 0.184 0.000 1.009 138 T CA -0.686 61.428 62.100 0.023 0.000 1.051 138 T CB 1.805 70.751 68.868 0.130 0.000 0.999 138 T HN 0.221 nan 8.240 nan 0.000 0.474 139 V N 2.494 122.517 119.914 0.182 0.000 2.656 139 V HA 0.509 4.535 4.120 -0.156 0.000 0.307 139 V C -0.436 175.681 176.094 0.039 0.000 1.051 139 V CA -1.078 61.374 62.300 0.254 0.000 0.893 139 V CB 1.934 33.953 31.823 0.326 0.000 0.999 139 V HN 0.983 nan 8.190 nan 0.000 0.426 140 N N 3.927 122.699 118.700 0.121 0.000 2.439 140 N HA 0.334 4.980 4.740 -0.156 0.000 0.249 140 N C 0.392 175.733 175.510 -0.280 0.000 1.003 140 N CA -0.525 52.489 53.050 -0.060 0.000 0.942 140 N CB 1.158 39.770 38.487 0.209 0.000 1.115 140 N HN 0.792 nan 8.380 nan 0.000 0.505 141 I N 0.425 120.662 120.570 -0.554 0.000 3.875 141 I HA 0.487 4.564 4.170 -0.156 0.000 0.329 141 I C 0.713 176.444 176.117 -0.644 0.000 1.295 141 I CA -0.506 60.124 61.300 -1.117 0.000 1.129 141 I CB 0.209 37.705 38.000 -0.840 0.000 1.008 141 I HN 0.265 nan 8.210 nan 0.000 0.413 142 G N 1.556 110.185 108.800 -0.284 0.000 3.209 142 G HA2 0.326 4.192 3.960 -0.156 0.000 0.236 142 G HA3 0.326 4.192 3.960 -0.156 0.000 0.236 142 G C -0.391 174.512 174.900 0.005 0.000 1.329 142 G CA 0.213 45.257 45.100 -0.094 0.000 1.015 142 G HN 0.311 nan 8.290 nan 0.000 0.571 143 D N -1.403 119.016 120.400 0.031 0.000 2.398 143 D HA 0.086 4.632 4.640 -0.156 0.000 0.210 143 D C 0.510 176.849 176.300 0.065 0.000 1.094 143 D CA -0.045 53.984 54.000 0.048 0.000 0.839 143 D CB 0.228 41.053 40.800 0.042 0.000 0.963 143 D HN 0.665 nan 8.370 nan 0.000 0.506 144 E N -0.188 120.058 120.200 0.076 0.000 2.359 144 E HA 0.555 4.811 4.350 -0.156 0.000 0.266 144 E C -2.984 173.687 176.600 0.118 0.000 0.920 144 E CA -2.588 53.869 56.400 0.095 0.000 0.788 144 E CB 1.538 31.286 29.700 0.080 0.000 1.279 144 E HN -0.306 nan 8.360 nan 0.000 0.438 145 P HA -0.079 nan 4.420 nan 0.000 0.263 145 P C -1.269 176.114 177.300 0.138 0.000 1.175 145 P CA 0.295 63.417 63.100 0.037 0.000 0.761 145 P CB 0.043 31.687 31.700 -0.093 0.000 0.794 146 F N 5.442 125.392 119.950 0.000 0.000 2.385 146 F HA 0.493 4.929 4.527 -0.152 0.000 0.360 146 F C -0.533 175.294 175.800 0.045 0.000 1.122 146 F CA -0.922 57.117 58.000 0.064 0.000 1.090 146 F CB 0.111 39.191 39.000 0.132 0.000 1.150 146 F HN 0.122 nan 8.300 nan 0.000 0.472 147 I N 8.248 128.602 120.570 -0.359 0.000 2.465 147 I HA 0.478 4.555 4.170 -0.156 0.000 0.291 147 I C -1.059 174.798 176.117 -0.433 0.000 1.014 147 I CA -0.836 60.214 61.300 -0.416 0.000 1.093 147 I CB 1.579 39.453 38.000 -0.211 0.000 1.267 147 I HN 0.550 nan 8.210 nan 0.000 0.431 148 F N 4.901 124.620 119.950 -0.385 0.000 2.645 148 F HA 0.747 5.179 4.527 -0.159 0.000 0.310 148 F C -1.792 173.903 175.800 -0.176 0.000 1.102 148 F CA -1.293 56.519 58.000 -0.313 0.000 0.952 148 F CB 1.340 40.143 39.000 -0.328 0.000 1.326 148 F HN 0.247 nan 8.300 nan 0.000 0.456 149 L N 2.698 123.975 121.223 0.090 0.000 2.307 149 L HA 0.925 5.171 4.340 -0.156 0.000 0.284 149 L C -0.784 176.133 176.870 0.078 0.000 1.023 149 L CA -0.576 54.306 54.840 0.071 0.000 0.810 149 L CB 1.320 43.386 42.059 0.012 0.000 1.231 149 L HN 1.012 nan 8.230 nan 0.000 0.423 150 A N 5.449 128.302 122.820 0.056 0.000 2.350 150 A HA 0.843 5.069 4.320 -0.156 0.000 0.324 150 A C -1.147 176.567 177.584 0.216 0.000 1.118 150 A CA -0.451 51.533 52.037 -0.089 0.000 0.783 150 A CB 0.869 19.596 19.000 -0.455 0.000 1.236 150 A HN 0.592 nan 8.150 nan 0.000 0.457 151 I N 2.500 123.188 120.570 0.197 0.000 2.418 151 I HA 0.537 4.614 4.170 -0.156 0.000 0.287 151 I C -0.953 175.317 176.117 0.256 0.000 1.008 151 I CA -0.241 61.175 61.300 0.194 0.000 1.104 151 I CB 1.505 39.561 38.000 0.094 0.000 1.264 151 I HN 0.616 nan 8.210 nan 0.000 0.438 152 Y N 4.140 124.484 120.300 0.073 0.000 2.534 152 Y HA 0.805 5.267 4.550 -0.146 0.000 0.345 152 Y C -3.123 172.773 175.900 -0.006 0.000 1.031 152 Y CA -3.798 54.315 58.100 0.023 0.000 1.022 152 Y CB 0.655 39.119 38.460 0.006 0.000 1.292 152 Y HN 0.300 nan 8.280 nan 0.000 0.459 153 P HA 0.078 nan 4.420 nan 0.000 0.265 153 P C 0.297 177.576 177.300 -0.036 0.000 1.187 153 P CA 0.893 63.985 63.100 -0.014 0.000 0.766 153 P CB 1.028 32.724 31.700 -0.006 0.000 0.820 154 A N 3.462 126.249 122.820 -0.055 0.000 2.067 154 A HA -0.148 4.079 4.320 -0.156 0.000 0.219 154 A C 1.383 178.976 177.584 0.014 0.000 1.158 154 A CA 1.643 53.657 52.037 -0.039 0.000 0.661 154 A CB -0.820 18.160 19.000 -0.033 0.000 0.801 154 A HN 0.622 nan 8.150 nan 0.000 0.452 155 D N -0.923 119.481 120.400 0.005 0.000 2.340 155 D HA 0.359 4.905 4.640 -0.156 0.000 0.217 155 D C 1.300 177.594 176.300 -0.010 0.000 1.081 155 D CA 0.655 54.661 54.000 0.010 0.000 0.842 155 D CB -0.203 40.603 40.800 0.011 0.000 0.934 155 D HN 0.238 nan 8.370 nan 0.000 0.511 156 A N 0.900 123.689 122.820 -0.052 0.000 1.898 156 A HA 0.372 4.598 4.320 -0.156 0.000 0.216 156 A C 1.634 179.146 177.584 -0.121 0.000 1.181 156 A CA 1.299 53.232 52.037 -0.174 0.000 0.620 156 A CB -1.159 17.532 19.000 -0.516 0.000 0.819 156 A HN 0.735 nan 8.150 nan 0.000 0.442 157 G N -2.060 106.684 108.800 -0.095 0.000 2.888 157 G HA2 -0.061 3.805 3.960 -0.156 0.000 0.441 157 G HA3 -0.061 3.805 3.960 -0.156 0.000 0.441 157 G C -0.630 174.145 174.900 -0.207 0.000 1.461 157 G CA 0.085 45.171 45.100 -0.024 0.000 0.897 157 G HN 1.077 nan 8.290 nan 0.000 0.547 158 H N -0.148 118.906 119.070 -0.027 0.000 2.689 158 H HA 0.584 5.045 4.556 -0.158 0.000 0.346 158 H C -0.832 174.387 175.328 -0.181 0.000 1.037 158 H CA -0.305 55.588 56.048 -0.258 0.000 1.234 158 H CB 2.056 31.495 29.762 -0.539 0.000 1.572 158 H HN 0.616 nan 8.280 nan 0.000 0.524 159 D N 2.254 122.615 120.400 -0.064 0.000 2.440 159 D HA 0.138 4.684 4.640 -0.156 0.000 0.239 159 D C -0.462 175.830 176.300 -0.014 0.000 1.084 159 D CA -0.450 53.566 54.000 0.026 0.000 0.843 159 D CB 0.535 41.390 40.800 0.093 0.000 1.097 159 D HN 0.512 nan 8.370 nan 0.000 0.531 160 Y N 1.901 122.333 120.300 0.220 0.000 2.462 160 Y HA 0.245 4.701 4.550 -0.157 0.000 0.261 160 Y C 2.209 178.220 175.900 0.184 0.000 1.146 160 Y CA 0.026 58.270 58.100 0.239 0.000 1.283 160 Y CB 0.672 39.278 38.460 0.243 0.000 1.090 160 Y HN 0.548 nan 8.280 nan 0.000 0.526 161 G N 0.668 109.616 108.800 0.246 0.000 2.587 161 G HA2 -0.347 3.519 3.960 -0.156 0.000 0.217 161 G HA3 -0.347 3.519 3.960 -0.156 0.000 0.217 161 G C 1.839 176.792 174.900 0.089 0.000 1.240 161 G CA 2.028 47.216 45.100 0.147 0.000 0.794 161 G HN 0.410 nan 8.290 nan 0.000 0.580 162 T N -0.643 113.955 114.554 0.073 0.000 2.915 162 T HA 0.083 4.339 4.350 -0.156 0.000 0.269 162 T C 2.396 177.115 174.700 0.032 0.000 1.071 162 T CA 1.068 63.185 62.100 0.028 0.000 1.132 162 T CB -0.162 68.711 68.868 0.009 0.000 0.878 162 T HN 0.252 nan 8.240 nan 0.000 0.479 163 I N 1.608 122.224 120.570 0.078 0.000 2.286 163 I HA 0.020 4.096 4.170 -0.156 0.000 0.245 163 I C 3.162 179.232 176.117 -0.077 0.000 1.104 163 I CA 0.898 62.221 61.300 0.038 0.000 1.397 163 I CB -0.536 37.516 38.000 0.087 0.000 1.072 163 I HN 0.305 nan 8.210 nan 0.000 0.417 164 A N 0.184 122.956 122.820 -0.080 0.000 1.948 164 A HA -0.287 3.939 4.320 -0.156 0.000 0.220 164 A C 2.335 179.705 177.584 -0.356 0.000 1.177 164 A CA 2.118 53.914 52.037 -0.402 0.000 0.636 164 A CB -0.586 18.393 19.000 -0.035 0.000 0.815 164 A HN 0.514 nan 8.150 nan 0.000 0.449 165 E N -0.776 119.325 120.200 -0.166 0.000 2.051 165 E HA -0.082 4.175 4.350 -0.156 0.000 0.189 165 E C 1.539 178.056 176.600 -0.139 0.000 0.979 165 E CA 1.097 57.414 56.400 -0.139 0.000 0.803 165 E CB 0.004 29.646 29.700 -0.096 0.000 0.761 165 E HN 0.582 nan 8.360 nan 0.000 0.451 166 K N -0.726 119.614 120.400 -0.101 0.000 2.412 166 K HA 0.182 4.409 4.320 -0.156 0.000 0.202 166 K C 0.596 177.296 176.600 0.168 0.000 1.102 166 K CA 0.326 56.570 56.287 -0.072 0.000 1.027 166 K CB 1.480 33.859 32.500 -0.202 0.000 0.931 166 K HN 0.257 nan 8.250 nan 0.000 0.557 167 G N 1.682 110.547 108.800 0.109 0.000 2.601 167 G HA2 -0.313 3.553 3.960 -0.156 0.000 0.261 167 G HA3 -0.313 3.553 3.960 -0.156 0.000 0.261 167 G C -0.465 174.598 174.900 0.271 0.000 1.289 167 G CA -0.346 44.873 45.100 0.199 0.000 0.920 167 G HN 0.102 nan 8.290 nan 0.000 0.571 168 F N 0.541 120.482 119.950 -0.015 0.000 2.440 168 F HA 0.566 4.999 4.527 -0.157 0.000 0.328 168 F C 1.816 177.234 175.800 -0.637 0.000 1.070 168 F CA 0.213 58.072 58.000 -0.235 0.000 1.011 168 F CB 1.963 40.807 39.000 -0.261 0.000 1.226 168 F HN 0.647 nan 8.300 nan 0.000 0.491 169 S N -0.057 115.040 115.700 -1.005 0.000 2.481 169 S HA 0.084 4.461 4.470 -0.156 0.000 0.231 169 S C 0.331 174.596 174.600 -0.559 0.000 0.996 169 S CA 0.442 57.739 58.200 -1.506 0.000 0.942 169 S CB -0.369 61.968 63.200 -1.440 0.000 0.768 169 S HN 0.529 nan 8.310 nan 0.000 0.520 170 K N 1.224 121.454 120.400 -0.282 0.000 2.259 170 K HA 0.646 4.872 4.320 -0.156 0.000 0.249 170 K C -0.564 175.979 176.600 -0.095 0.000 0.942 170 K CA -0.817 55.385 56.287 -0.141 0.000 0.816 170 K CB 2.079 34.520 32.500 -0.098 0.000 1.155 170 K HN 0.390 nan 8.250 nan 0.000 0.428 171 I N -1.785 118.744 120.570 -0.068 0.000 2.797 171 I HA 0.578 4.654 4.170 -0.156 0.000 0.307 171 I C -0.718 175.359 176.117 -0.066 0.000 1.033 171 I CA -1.242 60.043 61.300 -0.025 0.000 1.071 171 I CB 1.964 40.001 38.000 0.062 0.000 1.255 171 I HN 0.109 nan 8.210 nan 0.000 0.445 172 V N 5.529 125.439 119.914 -0.007 0.000 2.350 172 V HA 0.528 4.554 4.120 -0.156 0.000 0.285 172 V C 0.037 176.224 176.094 0.154 0.000 1.014 172 V CA -0.393 61.886 62.300 -0.035 0.000 0.831 172 V CB 1.023 32.758 31.823 -0.146 0.000 1.000 172 V HN 0.718 nan 8.190 nan 0.000 0.433 173 I N 0.785 121.392 120.570 0.062 0.000 3.042 173 I HA 0.761 4.838 4.170 -0.156 0.000 0.310 173 I C -0.568 175.481 176.117 -0.114 0.000 1.117 173 I CA -0.911 60.339 61.300 -0.084 0.000 1.003 173 I CB 2.556 40.518 38.000 -0.063 0.000 1.228 173 I HN 0.554 nan 8.210 nan 0.000 0.443 174 E N 2.436 122.403 120.200 -0.389 0.000 2.156 174 E HA 0.362 4.618 4.350 -0.156 0.000 0.279 174 E C -1.264 175.267 176.600 -0.116 0.000 0.965 174 E CA -0.426 55.860 56.400 -0.189 0.000 0.789 174 E CB 1.245 30.779 29.700 -0.277 0.000 1.098 174 E HN 0.670 nan 8.360 nan 0.000 0.397 175 E N 4.072 124.245 120.200 -0.045 0.000 2.294 175 E HA 0.177 4.434 4.350 -0.156 0.000 0.272 175 E C -1.171 175.420 176.600 -0.015 0.000 0.896 175 E CA -0.384 55.995 56.400 -0.034 0.000 0.802 175 E CB 0.579 30.262 29.700 -0.028 0.000 1.267 175 E HN 0.782 nan 8.360 nan 0.000 0.406 176 N N 2.922 121.613 118.700 -0.015 0.000 2.758 176 N HA -0.252 4.394 4.740 -0.156 0.000 0.248 176 N C 0.541 176.053 175.510 0.002 0.000 1.076 176 N CA 0.465 53.511 53.050 -0.006 0.000 0.696 176 N CB -0.922 37.562 38.487 -0.004 0.000 0.979 176 N HN 0.903 nan 8.380 nan 0.000 0.550 177 G N -0.563 108.240 108.800 0.004 0.000 2.155 177 G HA2 -0.367 3.500 3.960 -0.156 0.000 0.257 177 G HA3 -0.367 3.500 3.960 -0.156 0.000 0.257 177 G C -0.192 174.730 174.900 0.037 0.000 0.983 177 G CA 0.818 45.929 45.100 0.019 0.000 0.676 177 G HN 0.641 nan 8.290 nan 0.000 0.528 178 E N -0.374 119.847 120.200 0.035 0.000 2.234 178 E HA 0.519 4.775 4.350 -0.156 0.000 0.266 178 E C 0.081 176.723 176.600 0.070 0.000 0.877 178 E CA -0.881 55.544 56.400 0.042 0.000 0.758 178 E CB 1.965 31.676 29.700 0.018 0.000 1.170 178 E HN 0.078 nan 8.360 nan 0.000 0.415 179 V N 4.641 124.613 119.914 0.095 0.000 2.479 179 V HA 0.139 4.165 4.120 -0.156 0.000 0.281 179 V C -0.056 176.040 176.094 0.005 0.000 1.031 179 V CA 0.351 62.728 62.300 0.128 0.000 1.038 179 V CB 0.483 32.343 31.823 0.063 0.000 0.981 179 V HN 0.567 nan 8.190 nan 0.000 0.478 180 K N 3.849 124.237 120.400 -0.020 0.000 2.397 180 K HA 0.600 4.826 4.320 -0.156 0.000 0.253 180 K C -1.333 175.154 176.600 -0.188 0.000 0.932 180 K CA -0.802 55.428 56.287 -0.096 0.000 0.795 180 K CB 2.571 35.038 32.500 -0.055 0.000 1.159 180 K HN 0.397 nan 8.250 nan 0.000 0.424 181 V N 4.000 123.740 119.914 -0.289 0.000 2.348 181 V HA 0.232 4.259 4.120 -0.156 0.000 0.270 181 V C 0.122 176.111 176.094 -0.174 0.000 1.037 181 V CA -0.646 61.451 62.300 -0.338 0.000 0.872 181 V CB 0.700 32.207 31.823 -0.527 0.000 1.002 181 V HN 0.584 nan 8.190 nan 0.000 0.464 182 V N 1.363 121.204 119.914 -0.122 0.000 3.126 182 V HA 0.690 4.716 4.120 -0.156 0.000 0.314 182 V C -0.327 175.733 176.094 -0.056 0.000 1.138 182 V CA -1.094 61.165 62.300 -0.069 0.000 1.034 182 V CB 2.157 33.955 31.823 -0.041 0.000 1.075 182 V HN 0.598 nan 8.190 nan 0.000 0.442 183 D N 2.514 122.894 120.400 -0.034 0.000 2.443 183 D HA 0.075 4.621 4.640 -0.156 0.000 0.239 183 D C -0.039 176.261 176.300 0.001 0.000 1.136 183 D CA 0.536 54.519 54.000 -0.027 0.000 0.879 183 D CB 0.388 41.189 40.800 0.002 0.000 1.195 183 D HN 0.717 nan 8.370 nan 0.000 0.443 184 N N 2.781 121.479 118.700 -0.003 0.000 2.420 184 N HA 0.035 4.681 4.740 -0.156 0.000 0.262 184 N C -1.607 173.992 175.510 0.149 0.000 1.144 184 N CA -1.649 51.448 53.050 0.077 0.000 0.952 184 N CB 1.108 39.647 38.487 0.087 0.000 1.081 184 N HN 0.087 nan 8.380 nan 0.000 0.480 185 P HA -0.144 nan 4.420 nan 0.000 0.219 185 P C 0.870 178.250 177.300 0.134 0.000 1.146 185 P CA 0.976 64.143 63.100 0.111 0.000 0.808 185 P CB 0.424 32.174 31.700 0.083 0.000 0.779 186 R N -1.375 119.227 120.500 0.169 0.000 2.120 186 R HA -0.086 4.161 4.340 -0.156 0.000 0.234 186 R C 1.156 177.538 176.300 0.136 0.000 1.123 186 R CA 0.734 56.919 56.100 0.141 0.000 0.975 186 R CB -0.956 29.433 30.300 0.149 0.000 0.866 186 R HN 0.331 nan 8.270 nan 0.000 0.446 187 W N 0.000 121.303 121.300 0.005 0.000 2.388 187 W HA 0.000 4.566 4.660 -0.156 0.000 0.303 187 W CA 0.000 57.345 57.345 -0.001 0.000 1.226 187 W CB 0.000 29.462 29.460 0.004 0.000 1.126 187 W HN 0.000 nan 8.180 nan 0.000 0.535