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 1oyk_1_B DATA FIRST_RESID 10 DATA SEQUENCE PQDLSEALKE ATKEVHTQAE NAEFMRNFQK GQVTRDGFKL VMASLYHIYV DATA SEQUENCE ALEEEIERNK ESPVFAPVYF PEELHRKAAL EQDLAFWYGP RWQEVIPYTP DATA SEQUENCE AMQRYVKRLH EVGRTEPELL VAHAYTRYLG ALSGGQVLKK IAQKALDLPS DATA SEQUENCE SGEGLAFFTF PNIASATKFK QLYRSRMNSL EMTPAVRQRV IEEAKTAFLL DATA SEQUENCE NIQLFEELQE LLTH 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 10 P HA 0.000 nan 4.420 nan 0.000 0.216 10 P C 0.000 177.289 177.300 -0.019 0.000 1.155 10 P CA 0.000 63.088 63.100 -0.019 0.000 0.800 10 P CB 0.000 31.690 31.700 -0.017 0.000 0.726 11 Q N 0.560 120.350 119.800 -0.016 0.000 2.062 11 Q HA -0.001 4.339 4.340 0.000 0.000 0.196 11 Q C -0.126 175.862 176.000 -0.019 0.000 0.967 11 Q CA 1.397 57.191 55.803 -0.016 0.000 0.832 11 Q CB 0.070 28.801 28.738 -0.012 0.000 0.899 11 Q HN 0.387 nan 8.270 nan 0.000 0.442 12 D N 0.776 121.163 120.400 -0.021 0.000 2.225 12 D HA 0.024 4.664 4.640 0.000 0.000 0.248 12 D C 1.195 177.472 176.300 -0.038 0.000 1.096 12 D CA -0.216 53.768 54.000 -0.026 0.000 0.863 12 D CB 1.641 42.428 40.800 -0.021 0.000 1.156 12 D HN 0.016 nan 8.370 nan 0.000 0.450 13 L N 2.946 124.140 121.223 -0.048 0.000 2.089 13 L HA -0.272 4.068 4.340 0.000 0.000 0.213 13 L C 1.971 178.777 176.870 -0.108 0.000 1.079 13 L CA 1.877 56.674 54.840 -0.073 0.000 0.758 13 L CB -0.434 41.580 42.059 -0.074 0.000 0.891 13 L HN 0.289 nan 8.230 nan 0.000 0.433 14 S N -0.982 114.668 115.700 -0.083 0.000 2.368 14 S HA -0.242 4.228 4.470 0.000 0.000 0.225 14 S C 1.904 176.477 174.600 -0.045 0.000 1.030 14 S CA 1.560 59.717 58.200 -0.072 0.000 0.999 14 S CB -0.308 62.891 63.200 -0.001 0.000 0.844 14 S HN 0.620 nan 8.310 nan 0.000 0.459 15 E N 0.942 121.126 120.200 -0.028 0.000 2.112 15 E HA -0.017 4.333 4.350 0.000 0.000 0.190 15 E C 2.173 178.759 176.600 -0.024 0.000 0.979 15 E CA 0.697 57.090 56.400 -0.012 0.000 0.814 15 E CB -0.201 29.494 29.700 -0.009 0.000 0.762 15 E HN 0.449 nan 8.360 nan 0.000 0.460 16 A N 1.219 124.014 122.820 -0.042 0.000 1.883 16 A HA -0.178 4.142 4.320 0.000 0.000 0.217 16 A C 2.171 179.721 177.584 -0.055 0.000 1.186 16 A CA 1.173 53.183 52.037 -0.044 0.000 0.624 16 A CB -0.713 18.258 19.000 -0.048 0.000 0.822 16 A HN 0.295 nan 8.150 nan 0.000 0.444 17 L N -0.905 120.254 121.223 -0.106 0.000 1.994 17 L HA -0.196 4.144 4.340 0.000 0.000 0.208 17 L C 2.652 179.521 176.870 -0.001 0.000 1.071 17 L CA 1.912 56.662 54.840 -0.149 0.000 0.745 17 L CB -0.353 41.396 42.059 -0.517 0.000 0.892 17 L HN 0.359 nan 8.230 nan 0.000 0.431 18 K N 0.405 120.836 120.400 0.051 0.000 2.032 18 K HA -0.244 4.076 4.320 0.000 0.000 0.209 18 K C 2.017 178.647 176.600 0.050 0.000 1.048 18 K CA 1.725 58.094 56.287 0.136 0.000 0.927 18 K CB -0.290 32.282 32.500 0.120 0.000 0.712 18 K HN 0.255 nan 8.250 nan 0.000 0.441 19 E N -0.498 119.710 120.200 0.013 0.000 2.072 19 E HA -0.133 4.217 4.350 0.000 0.000 0.191 19 E C 1.744 178.330 176.600 -0.023 0.000 0.985 19 E CA 1.035 57.430 56.400 -0.008 0.000 0.801 19 E CB -0.155 29.538 29.700 -0.011 0.000 0.750 19 E HN 0.375 nan 8.360 nan 0.000 0.452 20 A N 0.613 123.418 122.820 -0.025 0.000 1.972 20 A HA -0.142 4.178 4.320 0.000 0.000 0.219 20 A C 2.186 179.724 177.584 -0.077 0.000 1.169 20 A CA 2.083 54.096 52.037 -0.040 0.000 0.635 20 A CB -0.637 18.344 19.000 -0.032 0.000 0.810 20 A HN 0.399 nan 8.150 nan 0.000 0.446 21 T N -3.726 110.769 114.554 -0.097 0.000 3.214 21 T HA 0.277 4.627 4.350 0.000 0.000 0.264 21 T C 1.157 175.708 174.700 -0.249 0.000 1.012 21 T CA 0.315 62.248 62.100 -0.278 0.000 0.901 21 T CB 0.247 68.843 68.868 -0.454 0.000 1.070 21 T HN 0.420 nan 8.240 nan 0.000 0.561 22 K N 1.439 121.774 120.400 -0.109 0.000 2.057 22 K HA -0.120 4.201 4.320 0.000 0.000 0.206 22 K C 2.144 178.717 176.600 -0.044 0.000 1.050 22 K CA 1.330 57.581 56.287 -0.061 0.000 0.935 22 K CB -0.067 32.408 32.500 -0.042 0.000 0.715 22 K HN 0.605 nan 8.250 nan 0.000 0.439 23 E N 0.587 120.748 120.200 -0.064 0.000 2.017 23 E HA -0.173 4.177 4.350 0.000 0.000 0.193 23 E C 1.887 178.461 176.600 -0.042 0.000 0.997 23 E CA 1.971 58.347 56.400 -0.039 0.000 0.804 23 E CB -0.082 29.594 29.700 -0.040 0.000 0.757 23 E HN 0.204 nan 8.360 nan 0.000 0.448 24 V N -0.363 119.471 119.914 -0.134 0.000 2.568 24 V HA -0.222 3.899 4.120 0.000 0.000 0.253 24 V C 2.554 178.610 176.094 -0.064 0.000 1.072 24 V CA 2.218 64.432 62.300 -0.143 0.000 1.084 24 V CB -1.048 30.597 31.823 -0.297 0.000 0.676 24 V HN 0.382 nan 8.190 nan 0.000 0.469 25 H N 1.058 119.996 119.070 -0.221 0.000 2.428 25 H HA -0.072 4.484 4.556 0.000 0.000 0.296 25 H C 2.250 177.652 175.328 0.124 0.000 1.062 25 H CA 2.068 58.171 56.048 0.091 0.000 1.350 25 H CB -0.175 29.629 29.762 0.069 0.000 1.403 25 H HN 0.496 nan 8.280 nan 0.000 0.533 26 T N 1.229 115.922 114.554 0.232 0.000 2.674 26 T HA -0.170 4.180 4.350 0.000 0.000 0.265 26 T C 2.036 176.815 174.700 0.132 0.000 1.039 26 T CA 1.707 63.910 62.100 0.171 0.000 1.150 26 T CB -0.182 68.741 68.868 0.092 0.000 0.864 26 T HN 0.503 nan 8.240 nan 0.000 0.427 27 Q N 0.695 120.559 119.800 0.108 0.000 2.248 27 Q HA -0.095 4.245 4.340 0.000 0.000 0.208 27 Q C 2.563 178.644 176.000 0.135 0.000 0.984 27 Q CA 1.398 57.263 55.803 0.105 0.000 0.875 27 Q CB -0.335 28.459 28.738 0.093 0.000 0.910 27 Q HN 0.559 nan 8.270 nan 0.000 0.433 28 A N 1.381 124.298 122.820 0.162 0.000 1.872 28 A HA -0.198 4.122 4.320 0.000 0.000 0.214 28 A C 1.874 179.500 177.584 0.071 0.000 1.187 28 A CA 1.288 53.435 52.037 0.183 0.000 0.614 28 A CB -0.292 18.819 19.000 0.185 0.000 0.826 28 A HN 0.338 nan 8.150 nan 0.000 0.442 29 E N 0.442 120.678 120.200 0.060 0.000 2.017 29 E HA -0.189 4.161 4.350 0.000 0.000 0.193 29 E C 1.515 178.129 176.600 0.023 0.000 0.997 29 E CA 1.233 57.654 56.400 0.036 0.000 0.804 29 E CB -0.354 29.410 29.700 0.107 0.000 0.757 29 E HN 0.500 nan 8.360 nan 0.000 0.448 30 N N 1.095 119.827 118.700 0.054 0.000 2.513 30 N HA -0.077 4.663 4.740 0.000 0.000 0.187 30 N C 0.167 175.704 175.510 0.045 0.000 1.056 30 N CA 0.751 53.829 53.050 0.046 0.000 0.907 30 N CB -0.402 38.118 38.487 0.055 0.000 0.954 30 N HN 0.097 nan 8.380 nan 0.000 0.445 31 A N 1.166 124.018 122.820 0.053 0.000 2.548 31 A HA -0.049 4.271 4.320 0.000 0.000 0.247 31 A C 1.428 179.043 177.584 0.053 0.000 1.067 31 A CA -0.137 51.947 52.037 0.078 0.000 0.757 31 A CB 0.058 19.134 19.000 0.128 0.000 0.996 31 A HN 0.324 nan 8.150 nan 0.000 0.504 32 E N 1.989 122.240 120.200 0.085 0.000 2.068 32 E HA -0.283 4.067 4.350 0.000 0.000 0.207 32 E C 1.361 178.015 176.600 0.090 0.000 1.032 32 E CA 2.218 58.666 56.400 0.081 0.000 0.839 32 E CB -0.235 29.525 29.700 0.099 0.000 0.758 32 E HN 0.862 nan 8.360 nan 0.000 0.457 33 F N 0.432 120.382 119.950 0.001 0.000 2.095 33 F HA -0.248 4.279 4.527 0.000 0.000 0.298 33 F C 2.237 178.005 175.800 -0.054 0.000 1.104 33 F CA 1.554 59.556 58.000 0.003 0.000 1.232 33 F CB -0.156 38.873 39.000 0.049 0.000 0.987 33 F HN 0.103 nan 8.300 nan 0.000 0.475 34 M N -0.308 119.169 119.600 -0.206 0.000 2.229 34 M HA -0.142 4.338 4.480 0.000 0.000 0.264 34 M C 2.218 178.420 176.300 -0.163 0.000 1.063 34 M CA 1.279 56.375 55.300 -0.339 0.000 1.114 34 M CB -1.028 31.309 32.600 -0.438 0.000 1.387 34 M HN 0.093 nan 8.290 nan 0.000 0.420 35 R N 0.297 120.742 120.500 -0.093 0.000 2.092 35 R HA -0.020 4.320 4.340 0.000 0.000 0.231 35 R C 1.726 177.997 176.300 -0.048 0.000 1.119 35 R CA 1.096 57.170 56.100 -0.043 0.000 0.970 35 R CB -0.965 29.327 30.300 -0.014 0.000 0.864 35 R HN 0.596 nan 8.270 nan 0.000 0.440 36 N N -0.342 118.309 118.700 -0.082 0.000 2.142 36 N HA -0.168 4.572 4.740 0.000 0.000 0.186 36 N C 1.632 177.068 175.510 -0.123 0.000 1.023 36 N CA 0.867 53.856 53.050 -0.101 0.000 0.852 36 N CB -0.190 38.226 38.487 -0.119 0.000 0.998 36 N HN 0.033 nan 8.380 nan 0.000 0.424 37 F N 2.612 122.367 119.950 -0.324 0.000 2.113 37 F HA -0.134 4.393 4.527 0.000 0.000 0.297 37 F C 2.546 178.247 175.800 -0.165 0.000 1.103 37 F CA 1.322 59.152 58.000 -0.284 0.000 1.248 37 F CB -0.439 38.326 39.000 -0.391 0.000 0.999 37 F HN 0.062 nan 8.300 nan 0.000 0.475 38 Q N 1.021 120.944 119.800 0.204 0.000 2.541 38 Q HA -0.170 4.170 4.340 0.000 0.000 0.215 38 Q C 0.699 176.727 176.000 0.047 0.000 0.977 38 Q CA 1.334 57.217 55.803 0.133 0.000 0.934 38 Q CB -0.620 28.151 28.738 0.054 0.000 0.988 38 Q HN 0.593 nan 8.270 nan 0.000 0.521 39 K N -1.462 118.937 120.400 -0.002 0.000 2.592 39 K HA 0.423 4.743 4.320 0.000 0.000 0.203 39 K C 0.691 177.247 176.600 -0.074 0.000 1.070 39 K CA 0.046 56.314 56.287 -0.032 0.000 1.062 39 K CB 0.751 33.235 32.500 -0.027 0.000 0.814 39 K HN 0.149 nan 8.250 nan 0.000 0.502 40 G N 1.223 109.949 108.800 -0.123 0.000 2.253 40 G HA2 -0.327 3.633 3.960 0.000 0.000 0.251 40 G HA3 -0.327 3.633 3.960 0.000 0.000 0.251 40 G C -0.185 174.580 174.900 -0.224 0.000 0.998 40 G CA 0.106 45.096 45.100 -0.183 0.000 0.621 40 G HN 0.459 nan 8.290 nan 0.000 0.524 41 Q N 0.276 119.959 119.800 -0.195 0.000 2.402 41 Q HA 0.565 4.905 4.340 0.000 0.000 0.238 41 Q C -0.600 175.252 176.000 -0.248 0.000 1.126 41 Q CA 0.171 55.869 55.803 -0.175 0.000 0.904 41 Q CB 1.782 30.454 28.738 -0.109 0.000 1.357 41 Q HN 0.522 nan 8.270 nan 0.000 0.491 42 V N 2.477 122.236 119.914 -0.259 0.000 2.739 42 V HA 0.257 4.377 4.120 0.000 0.000 0.293 42 V C -0.279 175.731 176.094 -0.139 0.000 1.199 42 V CA -0.467 61.681 62.300 -0.252 0.000 0.931 42 V CB 2.110 33.593 31.823 -0.567 0.000 1.052 42 V HN 0.833 nan 8.190 nan 0.000 0.441 43 T N 2.964 117.501 114.554 -0.029 0.000 2.788 43 T HA 0.311 4.661 4.350 0.000 0.000 0.287 43 T C 1.117 175.829 174.700 0.019 0.000 1.007 43 T CA 0.347 62.447 62.100 -0.001 0.000 1.005 43 T CB 1.038 69.926 68.868 0.034 0.000 1.012 43 T HN 0.817 nan 8.240 nan 0.000 0.530 44 R N 0.143 120.656 120.500 0.021 0.000 2.115 44 R HA -0.097 4.243 4.340 0.000 0.000 0.230 44 R C 1.463 177.774 176.300 0.018 0.000 1.111 44 R CA 1.703 57.822 56.100 0.031 0.000 0.976 44 R CB -0.361 29.990 30.300 0.085 0.000 0.870 44 R HN 0.731 nan 8.270 nan 0.000 0.445 45 D N -1.064 119.358 120.400 0.037 0.000 2.269 45 D HA -0.061 4.579 4.640 0.000 0.000 0.208 45 D C 1.523 177.875 176.300 0.086 0.000 0.963 45 D CA 1.240 55.264 54.000 0.040 0.000 0.864 45 D CB 0.145 40.975 40.800 0.051 0.000 0.936 45 D HN 0.505 nan 8.370 nan 0.000 0.505 46 G N 0.367 109.248 108.800 0.134 0.000 2.411 46 G HA2 -0.189 3.771 3.960 0.000 0.000 0.213 46 G HA3 -0.189 3.771 3.960 0.000 0.000 0.213 46 G C 1.337 176.421 174.900 0.306 0.000 1.166 46 G CA -0.183 45.068 45.100 0.253 0.000 0.802 46 G HN 0.142 nan 8.290 nan 0.000 0.533 47 F N 1.568 121.537 119.950 0.031 0.000 2.146 47 F HA 0.111 4.639 4.527 0.000 0.000 0.298 47 F C 2.643 178.341 175.800 -0.171 0.000 1.096 47 F CA 1.446 59.428 58.000 -0.030 0.000 1.275 47 F CB -0.055 38.792 39.000 -0.254 0.000 1.008 47 F HN -0.012 nan 8.300 nan 0.000 0.480 48 K N 0.166 120.459 120.400 -0.177 0.000 2.059 48 K HA -0.236 4.084 4.320 0.000 0.000 0.212 48 K C 2.156 178.775 176.600 0.032 0.000 1.050 48 K CA 1.998 58.180 56.287 -0.174 0.000 0.927 48 K CB -0.584 31.839 32.500 -0.128 0.000 0.714 48 K HN 0.340 nan 8.250 nan 0.000 0.447 49 L N 0.550 121.813 121.223 0.067 0.000 2.046 49 L HA -0.177 4.163 4.340 0.000 0.000 0.208 49 L C 2.464 179.349 176.870 0.026 0.000 1.077 49 L CA 1.042 55.932 54.840 0.083 0.000 0.747 49 L CB -0.469 41.630 42.059 0.066 0.000 0.896 49 L HN 0.174 nan 8.230 nan 0.000 0.432 50 V N -2.207 117.711 119.914 0.008 0.000 2.548 50 V HA -0.220 3.900 4.120 0.000 0.000 0.249 50 V C 2.353 178.359 176.094 -0.147 0.000 1.055 50 V CA 1.200 63.503 62.300 0.004 0.000 1.065 50 V CB -0.202 31.715 31.823 0.156 0.000 0.681 50 V HN 0.309 nan 8.190 nan 0.000 0.462 51 M N 0.847 120.280 119.600 -0.278 0.000 2.254 51 M HA 0.133 4.613 4.480 0.000 0.000 0.265 51 M C 2.473 178.689 176.300 -0.140 0.000 1.066 51 M CA 1.929 57.049 55.300 -0.300 0.000 1.123 51 M CB -1.533 30.866 32.600 -0.335 0.000 1.388 51 M HN 0.566 nan 8.290 nan 0.000 0.425 52 A N 0.632 123.428 122.820 -0.040 0.000 1.929 52 A HA -0.101 4.219 4.320 0.000 0.000 0.216 52 A C 2.419 180.064 177.584 0.101 0.000 1.176 52 A CA 2.024 54.063 52.037 0.004 0.000 0.628 52 A CB -0.753 18.281 19.000 0.057 0.000 0.816 52 A HN 0.582 nan 8.150 nan 0.000 0.444 53 S N 0.174 115.918 115.700 0.072 0.000 2.383 53 S HA -0.062 4.408 4.470 0.000 0.000 0.227 53 S C 1.865 176.450 174.600 -0.024 0.000 1.026 53 S CA 1.328 59.574 58.200 0.078 0.000 0.981 53 S CB -0.693 62.508 63.200 0.002 0.000 0.818 53 S HN 0.434 nan 8.310 nan 0.000 0.472 54 L N -0.177 120.982 121.223 -0.107 0.000 2.027 54 L HA -0.043 4.297 4.340 0.000 0.000 0.206 54 L C 2.644 179.464 176.870 -0.083 0.000 1.074 54 L CA 1.859 56.608 54.840 -0.152 0.000 0.745 54 L CB -0.831 40.965 42.059 -0.438 0.000 0.898 54 L HN 0.307 nan 8.230 nan 0.000 0.433 55 Y N 0.805 120.965 120.300 -0.234 0.000 2.081 55 Y HA -0.373 4.177 4.550 0.000 0.000 0.280 55 Y C 2.617 178.402 175.900 -0.192 0.000 1.163 55 Y CA 2.102 60.060 58.100 -0.236 0.000 1.135 55 Y CB -0.626 37.647 38.460 -0.311 0.000 0.970 55 Y HN 0.207 nan 8.280 nan 0.000 0.498 56 H N -0.506 118.439 119.070 -0.209 0.000 2.321 56 H HA -0.148 4.408 4.556 -0.000 0.000 0.300 56 H C 2.305 177.433 175.328 -0.334 0.000 1.087 56 H CA 2.161 58.029 56.048 -0.300 0.000 1.319 56 H CB -0.272 29.470 29.762 -0.034 0.000 1.379 56 H HN 0.357 nan 8.280 nan 0.000 0.501 57 I N -0.274 120.152 120.570 -0.240 0.000 2.099 57 I HA -0.326 3.844 4.170 0.000 0.000 0.239 57 I C 1.724 177.546 176.117 -0.492 0.000 1.066 57 I CA 1.472 62.459 61.300 -0.522 0.000 1.324 57 I CB -0.437 37.066 38.000 -0.830 0.000 1.037 57 I HN 0.237 nan 8.210 nan 0.000 0.401 58 Y N 0.268 120.347 120.300 -0.367 0.000 2.224 58 Y HA -0.191 4.359 4.550 -0.000 0.000 0.289 58 Y C 2.581 178.304 175.900 -0.296 0.000 1.146 58 Y CA 1.229 59.153 58.100 -0.292 0.000 1.182 58 Y CB -0.724 37.604 38.460 -0.221 0.000 0.983 58 Y HN -0.094 nan 8.280 nan 0.000 0.524 59 V N -0.397 119.371 119.914 -0.242 0.000 2.295 59 V HA -0.364 3.756 4.120 0.000 0.000 0.246 59 V C 2.454 178.435 176.094 -0.189 0.000 1.049 59 V CA 1.855 63.985 62.300 -0.284 0.000 1.024 59 V CB -1.194 30.286 31.823 -0.572 0.000 0.648 59 V HN 0.478 nan 8.190 nan 0.000 0.447 60 A N -0.328 122.353 122.820 -0.231 0.000 1.858 60 A HA -0.210 4.110 4.320 0.000 0.000 0.216 60 A C 2.153 179.544 177.584 -0.322 0.000 1.190 60 A CA 2.160 54.030 52.037 -0.278 0.000 0.617 60 A CB -0.702 18.056 19.000 -0.403 0.000 0.827 60 A HN 0.479 nan 8.150 nan 0.000 0.443 61 L N 0.452 121.481 121.223 -0.322 0.000 2.012 61 L HA -0.199 4.141 4.340 0.000 0.000 0.210 61 L C 2.141 178.926 176.870 -0.141 0.000 1.073 61 L CA 2.693 57.374 54.840 -0.265 0.000 0.748 61 L CB -0.714 41.157 42.059 -0.313 0.000 0.891 61 L HN 0.558 nan 8.230 nan 0.000 0.431 62 E N -0.821 119.311 120.200 -0.112 0.000 2.274 62 E HA -0.220 4.130 4.350 0.000 0.000 0.194 62 E C 1.961 178.555 176.600 -0.011 0.000 0.996 62 E CA 0.897 57.233 56.400 -0.107 0.000 0.840 62 E CB -0.125 29.404 29.700 -0.285 0.000 0.772 62 E HN 0.676 nan 8.360 nan 0.000 0.491 63 E N 1.099 121.284 120.200 -0.026 0.000 2.051 63 E HA -0.203 4.147 4.350 0.000 0.000 0.192 63 E C 1.881 178.496 176.600 0.026 0.000 0.991 63 E CA 0.944 57.362 56.400 0.030 0.000 0.799 63 E CB 0.251 30.001 29.700 0.082 0.000 0.748 63 E HN 0.098 nan 8.360 nan 0.000 0.449 64 E N 0.325 120.507 120.200 -0.029 0.000 2.152 64 E HA -0.126 4.224 4.350 0.000 0.000 0.192 64 E C 2.163 178.690 176.600 -0.121 0.000 0.983 64 E CA 0.542 56.903 56.400 -0.065 0.000 0.818 64 E CB -0.120 29.503 29.700 -0.129 0.000 0.758 64 E HN 0.419 nan 8.360 nan 0.000 0.467 65 I N 1.316 121.819 120.570 -0.111 0.000 2.226 65 I HA -0.236 3.934 4.170 0.000 0.000 0.245 65 I C 2.301 178.449 176.117 0.052 0.000 1.100 65 I CA 1.014 62.232 61.300 -0.137 0.000 1.374 65 I CB -0.097 38.013 38.000 0.184 0.000 1.057 65 I HN -0.006 nan 8.210 nan 0.000 0.413 66 E N 0.524 120.814 120.200 0.150 0.000 2.085 66 E HA -0.256 4.094 4.350 0.000 0.000 0.194 66 E C 2.180 178.791 176.600 0.019 0.000 0.994 66 E CA 0.994 57.478 56.400 0.140 0.000 0.801 66 E CB -0.374 29.421 29.700 0.157 0.000 0.743 66 E HN 0.407 nan 8.360 nan 0.000 0.453 67 R N 0.710 121.212 120.500 0.002 0.000 2.091 67 R HA -0.133 4.207 4.340 0.000 0.000 0.238 67 R C 0.680 176.956 176.300 -0.040 0.000 1.136 67 R CA 1.700 57.790 56.100 -0.016 0.000 0.959 67 R CB -0.008 30.285 30.300 -0.012 0.000 0.856 67 R HN 0.089 nan 8.270 nan 0.000 0.437 68 N N -0.126 118.533 118.700 -0.069 0.000 2.204 68 N HA 0.001 4.741 4.740 0.000 0.000 0.219 68 N C 0.598 176.083 175.510 -0.042 0.000 1.151 68 N CA -0.081 52.935 53.050 -0.056 0.000 0.867 68 N CB 0.690 39.138 38.487 -0.064 0.000 1.043 68 N HN 0.282 nan 8.380 nan 0.000 0.516 69 K N 1.020 121.343 120.400 -0.128 0.000 2.286 69 K HA -0.157 4.163 4.320 0.000 0.000 0.203 69 K C 0.831 177.248 176.600 -0.305 0.000 1.045 69 K CA 1.377 57.452 56.287 -0.353 0.000 0.935 69 K CB 0.014 31.930 32.500 -0.973 0.000 0.737 69 K HN 0.307 nan 8.250 nan 0.000 0.460 70 E N 0.990 121.089 120.200 -0.167 0.000 2.452 70 E HA 0.030 4.380 4.350 0.000 0.000 0.197 70 E C 0.115 176.692 176.600 -0.038 0.000 1.022 70 E CA -0.232 56.104 56.400 -0.107 0.000 0.890 70 E CB 0.640 30.287 29.700 -0.089 0.000 0.918 70 E HN 0.266 nan 8.360 nan 0.000 0.496 71 S N 1.937 117.634 115.700 -0.004 0.000 2.579 71 S HA 0.052 4.522 4.470 0.000 0.000 0.275 71 S C -1.533 173.093 174.600 0.043 0.000 1.345 71 S CA -1.295 56.920 58.200 0.025 0.000 1.031 71 S CB 0.813 64.041 63.200 0.047 0.000 0.892 71 S HN -0.072 nan 8.310 nan 0.000 0.529 72 P HA 0.007 nan 4.420 nan 0.000 0.237 72 P C 1.346 178.673 177.300 0.045 0.000 1.178 72 P CA 0.648 63.762 63.100 0.023 0.000 0.766 72 P CB -0.346 31.360 31.700 0.010 0.000 0.876 73 V N -5.964 114.000 119.914 0.085 0.000 3.217 73 V HA 0.063 4.183 4.120 0.000 0.000 0.264 73 V C 1.573 177.798 176.094 0.219 0.000 1.135 73 V CA 1.140 63.513 62.300 0.122 0.000 1.142 73 V CB -1.416 30.485 31.823 0.130 0.000 0.754 73 V HN -0.049 nan 8.190 nan 0.000 0.484 74 F N -0.367 119.603 119.950 0.033 0.000 2.897 74 F HA 0.634 5.161 4.527 -0.000 0.000 0.364 74 F C 2.189 178.024 175.800 0.057 0.000 0.940 74 F CA 0.288 58.330 58.000 0.070 0.000 1.106 74 F CB 0.133 39.196 39.000 0.105 0.000 1.034 74 F HN 0.072 nan 8.300 nan 0.000 0.583 75 A N 1.547 124.426 122.820 0.099 0.000 1.927 75 A HA -0.175 4.145 4.320 0.000 0.000 0.220 75 A C -0.500 177.027 177.584 -0.096 0.000 1.185 75 A CA 2.345 54.389 52.037 0.012 0.000 0.639 75 A CB -2.085 16.903 19.000 -0.021 0.000 0.820 75 A HN 0.339 nan 8.150 nan 0.000 0.451 76 P HA -0.081 nan 4.420 nan 0.000 0.221 76 P C 0.936 178.055 177.300 -0.302 0.000 1.145 76 P CA 1.648 64.631 63.100 -0.195 0.000 0.795 76 P CB -0.100 31.511 31.700 -0.148 0.000 0.775 77 V N -6.383 113.294 119.914 -0.395 0.000 3.214 77 V HA 0.269 4.389 4.120 0.000 0.000 0.330 77 V C 0.003 175.993 176.094 -0.174 0.000 1.403 77 V CA -0.817 61.235 62.300 -0.413 0.000 1.143 77 V CB -1.449 29.954 31.823 -0.699 0.000 1.098 77 V HN -0.086 nan 8.190 nan 0.000 0.463 78 Y N 1.864 121.951 120.300 -0.354 0.000 2.539 78 Y HA 0.639 5.189 4.550 0.000 0.000 0.352 78 Y C -0.742 174.995 175.900 -0.272 0.000 1.004 78 Y CA -1.719 56.348 58.100 -0.056 0.000 1.278 78 Y CB 0.551 39.019 38.460 0.013 0.000 1.136 78 Y HN 0.278 nan 8.280 nan 0.000 0.528 79 F N 9.016 128.830 119.950 -0.226 0.000 2.710 79 F HA 0.309 4.836 4.527 0.000 0.000 0.345 79 F C -1.711 173.758 175.800 -0.552 0.000 1.362 79 F CA -1.938 55.908 58.000 -0.257 0.000 1.175 79 F CB 0.851 39.930 39.000 0.133 0.000 1.561 79 F HN 0.392 nan 8.300 nan 0.000 0.593 80 P HA -0.211 nan 4.420 nan 0.000 0.214 80 P C 1.249 178.238 177.300 -0.517 0.000 1.163 80 P CA 1.770 64.228 63.100 -1.070 0.000 0.883 80 P CB 0.527 31.740 31.700 -0.811 0.000 0.788 81 E N 0.406 120.444 120.200 -0.270 0.000 2.058 81 E HA -0.192 4.158 4.350 0.000 0.000 0.194 81 E C 2.030 178.559 176.600 -0.118 0.000 0.997 81 E CA 1.415 57.736 56.400 -0.131 0.000 0.801 81 E CB -0.569 29.092 29.700 -0.065 0.000 0.746 81 E HN 0.451 nan 8.360 nan 0.000 0.450 82 E N 0.072 120.194 120.200 -0.129 0.000 2.112 82 E HA 0.014 4.364 4.350 0.000 0.000 0.190 82 E C 2.184 178.651 176.600 -0.222 0.000 0.979 82 E CA 0.551 56.813 56.400 -0.229 0.000 0.814 82 E CB 0.079 29.520 29.700 -0.432 0.000 0.762 82 E HN 0.157 nan 8.360 nan 0.000 0.460 83 L N -0.409 120.686 121.223 -0.213 0.000 2.349 83 L HA 0.128 4.468 4.340 0.000 0.000 0.200 83 L C 0.202 177.050 176.870 -0.036 0.000 1.064 83 L CA -0.178 54.549 54.840 -0.188 0.000 0.821 83 L CB -0.240 41.420 42.059 -0.665 0.000 1.027 83 L HN 0.122 nan 8.230 nan 0.000 0.476 84 H N 2.072 121.044 119.070 -0.163 0.000 3.209 84 H HA -0.046 4.510 4.556 -0.000 0.000 0.297 84 H C 0.749 176.016 175.328 -0.103 0.000 0.936 84 H CA 0.490 56.524 56.048 -0.024 0.000 1.392 84 H CB 0.275 30.046 29.762 0.014 0.000 1.349 84 H HN 0.011 nan 8.280 nan 0.000 0.568 85 R N 3.352 123.824 120.500 -0.046 0.000 2.397 85 R HA 0.001 4.341 4.340 0.000 0.000 0.241 85 R C 1.854 178.057 176.300 -0.163 0.000 0.914 85 R CA 0.044 56.000 56.100 -0.240 0.000 1.071 85 R CB 0.185 30.134 30.300 -0.585 0.000 1.116 85 R HN 0.503 nan 8.270 nan 0.000 0.524 86 K N 1.772 122.132 120.400 -0.066 0.000 2.001 86 K HA -0.112 4.208 4.320 0.000 0.000 0.214 86 K C 1.885 178.490 176.600 0.008 0.000 1.050 86 K CA 2.047 58.322 56.287 -0.021 0.000 0.934 86 K CB -0.287 32.218 32.500 0.009 0.000 0.718 86 K HN 0.021 nan 8.250 nan 0.000 0.443 87 A N 0.726 123.550 122.820 0.007 0.000 1.908 87 A HA -0.072 4.248 4.320 0.000 0.000 0.218 87 A C 2.455 180.010 177.584 -0.049 0.000 1.181 87 A CA 2.156 54.193 52.037 -0.001 0.000 0.627 87 A CB -1.241 17.761 19.000 0.003 0.000 0.818 87 A HN 0.557 nan 8.150 nan 0.000 0.445 88 A N -0.134 122.640 122.820 -0.077 0.000 1.883 88 A HA -0.092 4.228 4.320 0.000 0.000 0.217 88 A C 2.163 179.697 177.584 -0.083 0.000 1.186 88 A CA 1.590 53.574 52.037 -0.089 0.000 0.624 88 A CB -0.715 18.207 19.000 -0.130 0.000 0.822 88 A HN 0.486 nan 8.150 nan 0.000 0.444 89 L N -0.862 120.301 121.223 -0.101 0.000 2.127 89 L HA -0.225 4.115 4.340 0.000 0.000 0.211 89 L C 2.587 179.314 176.870 -0.239 0.000 1.089 89 L CA 1.612 56.371 54.840 -0.135 0.000 0.757 89 L CB -0.612 41.378 42.059 -0.114 0.000 0.899 89 L HN 0.503 nan 8.230 nan 0.000 0.434 90 E N -0.512 119.551 120.200 -0.229 0.000 2.031 90 E HA -0.225 4.125 4.350 0.000 0.000 0.193 90 E C 2.345 178.631 176.600 -0.524 0.000 0.994 90 E CA 0.991 57.094 56.400 -0.495 0.000 0.800 90 E CB 0.011 29.636 29.700 -0.126 0.000 0.752 90 E HN 0.436 nan 8.360 nan 0.000 0.447 91 Q N 0.762 120.416 119.800 -0.245 0.000 2.061 91 Q HA -0.193 4.147 4.340 0.000 0.000 0.204 91 Q C 1.817 177.723 176.000 -0.155 0.000 0.984 91 Q CA 1.299 56.999 55.803 -0.171 0.000 0.846 91 Q CB -0.301 28.381 28.738 -0.094 0.000 0.902 91 Q HN 0.331 nan 8.270 nan 0.000 0.421 92 D N 0.363 120.709 120.400 -0.089 0.000 2.117 92 D HA -0.112 4.528 4.640 0.000 0.000 0.198 92 D C 1.998 178.390 176.300 0.153 0.000 0.982 92 D CA 0.547 54.602 54.000 0.093 0.000 0.828 92 D CB -0.123 40.828 40.800 0.252 0.000 0.967 92 D HN 0.076 nan 8.370 nan 0.000 0.464 93 L N 0.954 122.098 121.223 -0.131 0.000 2.141 93 L HA -0.028 4.312 4.340 0.000 0.000 0.209 93 L C 2.250 178.947 176.870 -0.289 0.000 1.094 93 L CA 0.922 55.654 54.840 -0.178 0.000 0.763 93 L CB -0.916 40.726 42.059 -0.696 0.000 0.908 93 L HN -0.075 nan 8.230 nan 0.000 0.437 94 A N -1.001 121.434 122.820 -0.642 0.000 1.877 94 A HA -0.288 4.032 4.320 0.000 0.000 0.216 94 A C 2.259 179.844 177.584 0.001 0.000 1.186 94 A CA 1.850 53.675 52.037 -0.353 0.000 0.620 94 A CB -1.037 17.818 19.000 -0.241 0.000 0.822 94 A HN 0.429 nan 8.150 nan 0.000 0.443 95 F N -0.704 119.152 119.950 -0.156 0.000 2.069 95 F HA -0.195 4.332 4.527 -0.000 0.000 0.298 95 F C 2.032 177.739 175.800 -0.155 0.000 1.113 95 F CA 1.785 59.663 58.000 -0.204 0.000 1.214 95 F CB -0.758 38.010 39.000 -0.386 0.000 0.978 95 F HN 0.382 nan 8.300 nan 0.000 0.474 96 W N -1.222 119.977 121.300 -0.168 0.000 2.363 96 W HA -0.194 4.466 4.660 -0.000 0.000 0.296 96 W C 1.720 178.072 176.519 -0.278 0.000 1.212 96 W CA 1.431 58.607 57.345 -0.282 0.000 1.260 96 W CB -0.610 28.904 29.460 0.090 0.000 1.131 96 W HN 0.077 nan 8.180 nan 0.000 0.530 97 Y N -0.522 119.853 120.300 0.126 0.000 2.481 97 Y HA 0.412 4.962 4.550 0.000 0.000 0.247 97 Y C 1.268 177.233 175.900 0.108 0.000 1.151 97 Y CA 0.057 58.238 58.100 0.134 0.000 1.238 97 Y CB 0.289 38.877 38.460 0.214 0.000 1.179 97 Y HN -0.073 nan 8.280 nan 0.000 0.524 98 G N 1.425 110.337 108.800 0.186 0.000 2.757 98 G HA2 -0.223 3.737 3.960 0.000 0.000 0.638 98 G HA3 -0.223 3.737 3.960 0.000 0.000 0.638 98 G C -1.799 173.257 174.900 0.260 0.000 1.344 98 G CA -0.521 44.667 45.100 0.148 0.000 0.855 98 G HN 0.058 nan 8.290 nan 0.000 0.537 99 P HA -0.164 nan 4.420 nan 0.000 0.217 99 P C 1.146 178.543 177.300 0.161 0.000 1.151 99 P CA 1.513 64.736 63.100 0.205 0.000 0.849 99 P CB 0.002 31.766 31.700 0.107 0.000 0.787 100 R N -0.188 120.363 120.500 0.086 0.000 2.555 100 R HA 0.051 4.391 4.340 0.000 0.000 0.272 100 R C 2.069 178.320 176.300 -0.082 0.000 1.089 100 R CA -0.212 55.860 56.100 -0.047 0.000 1.126 100 R CB -0.634 29.652 30.300 -0.024 0.000 1.250 100 R HN 0.465 nan 8.270 nan 0.000 0.551 101 W N 1.039 122.332 121.300 -0.012 0.000 2.302 101 W HA -0.308 4.352 4.660 -0.000 0.000 0.320 101 W C 1.096 177.502 176.519 -0.188 0.000 1.241 101 W CA 1.057 58.370 57.345 -0.054 0.000 1.264 101 W CB -0.934 28.492 29.460 -0.056 0.000 1.154 101 W HN 0.194 nan 8.180 nan 0.000 0.483 102 Q N 2.012 120.973 119.800 -1.399 0.000 2.515 102 Q HA -0.214 4.126 4.340 0.000 0.000 0.215 102 Q C 1.867 177.535 176.000 -0.554 0.000 0.983 102 Q CA 2.232 57.271 55.803 -1.274 0.000 0.905 102 Q CB -0.107 27.647 28.738 -1.641 0.000 0.961 102 Q HN 0.739 nan 8.270 nan 0.000 0.503 103 E N -2.227 117.757 120.200 -0.359 0.000 2.541 103 E HA 0.027 4.377 4.350 0.000 0.000 0.219 103 E C 1.264 177.808 176.600 -0.093 0.000 0.922 103 E CA 0.281 56.567 56.400 -0.190 0.000 1.095 103 E CB 0.395 30.002 29.700 -0.155 0.000 1.112 103 E HN 0.149 nan 8.360 nan 0.000 0.516 104 V N 2.134 122.006 119.914 -0.070 0.000 3.660 104 V HA 0.256 4.376 4.120 0.000 0.000 0.276 104 V C 0.750 176.865 176.094 0.036 0.000 1.317 104 V CA -0.367 61.955 62.300 0.038 0.000 1.097 104 V CB -0.122 31.782 31.823 0.135 0.000 0.863 104 V HN 0.357 nan 8.190 nan 0.000 0.438 105 I N 1.112 121.594 120.570 -0.147 0.000 2.519 105 I HA 0.502 4.672 4.170 0.000 0.000 0.287 105 I C -1.811 174.306 176.117 0.001 0.000 1.047 105 I CA -1.857 59.267 61.300 -0.294 0.000 1.381 105 I CB 0.590 38.284 38.000 -0.509 0.000 1.417 105 I HN 0.055 nan 8.210 nan 0.000 0.540 106 P HA 0.082 nan 4.420 nan 0.000 0.272 106 P C -1.311 176.165 177.300 0.294 0.000 1.230 106 P CA 0.170 63.371 63.100 0.170 0.000 0.788 106 P CB 0.642 32.438 31.700 0.159 0.000 0.949 107 Y N 0.492 120.801 120.300 0.014 0.000 2.580 107 Y HA 0.160 4.710 4.550 0.000 0.000 0.305 107 Y C 0.052 175.882 175.900 -0.117 0.000 1.069 107 Y CA -0.694 57.321 58.100 -0.141 0.000 1.193 107 Y CB -0.312 38.002 38.460 -0.243 0.000 1.126 107 Y HN 0.453 nan 8.280 nan 0.000 0.610 108 T N 0.732 115.185 114.554 -0.169 0.000 2.795 108 T HA 0.151 4.501 4.350 0.000 0.000 0.314 108 T C -1.547 172.938 174.700 -0.357 0.000 1.069 108 T CA -0.860 61.120 62.100 -0.202 0.000 1.071 108 T CB 1.145 69.952 68.868 -0.102 0.000 0.988 108 T HN 0.386 nan 8.240 nan 0.000 0.543 109 P HA -0.009 nan 4.420 nan 0.000 0.223 109 P C 1.383 178.560 177.300 -0.205 0.000 1.151 109 P CA 1.126 64.075 63.100 -0.251 0.000 0.787 109 P CB -0.265 31.341 31.700 -0.157 0.000 0.788 110 A N 1.319 124.041 122.820 -0.163 0.000 1.897 110 A HA -0.108 4.212 4.320 0.000 0.000 0.215 110 A C 2.295 179.816 177.584 -0.105 0.000 1.181 110 A CA 1.842 53.805 52.037 -0.122 0.000 0.620 110 A CB -1.348 17.587 19.000 -0.108 0.000 0.821 110 A HN 0.256 nan 8.150 nan 0.000 0.443 111 M N -0.252 119.269 119.600 -0.131 0.000 2.419 111 M HA -0.076 4.404 4.480 0.000 0.000 0.264 111 M C 1.903 178.145 176.300 -0.097 0.000 1.082 111 M CA 1.731 56.993 55.300 -0.064 0.000 1.119 111 M CB -0.625 31.971 32.600 -0.007 0.000 1.398 111 M HN 0.574 nan 8.290 nan 0.000 0.453 112 Q N 0.753 120.348 119.800 -0.342 0.000 2.389 112 Q HA 0.018 4.358 4.340 0.000 0.000 0.204 112 Q C 2.004 177.941 176.000 -0.104 0.000 0.944 112 Q CA 0.530 56.123 55.803 -0.350 0.000 0.908 112 Q CB -0.157 28.076 28.738 -0.843 0.000 1.002 112 Q HN 0.600 nan 8.270 nan 0.000 0.493 113 R N -0.644 119.802 120.500 -0.090 0.000 2.100 113 R HA -0.082 4.258 4.340 0.000 0.000 0.220 113 R C 1.771 178.080 176.300 0.016 0.000 1.091 113 R CA 0.762 56.834 56.100 -0.046 0.000 0.986 113 R CB -0.100 30.156 30.300 -0.073 0.000 0.888 113 R HN 0.244 nan 8.270 nan 0.000 0.444 114 Y N 0.758 120.986 120.300 -0.120 0.000 2.181 114 Y HA -0.184 4.366 4.550 -0.000 0.000 0.288 114 Y C 1.976 177.779 175.900 -0.161 0.000 1.146 114 Y CA 1.125 59.143 58.100 -0.138 0.000 1.164 114 Y CB -0.445 37.920 38.460 -0.158 0.000 0.982 114 Y HN -0.178 nan 8.280 nan 0.000 0.515 115 V N 0.450 120.416 119.914 0.087 0.000 2.407 115 V HA -0.305 3.815 4.120 0.000 0.000 0.248 115 V C 2.466 178.560 176.094 0.000 0.000 1.055 115 V CA 2.246 64.533 62.300 -0.021 0.000 1.049 115 V CB -0.613 31.277 31.823 0.111 0.000 0.662 115 V HN 0.296 nan 8.190 nan 0.000 0.455 116 K N 0.043 120.479 120.400 0.060 0.000 2.057 116 K HA -0.247 4.073 4.320 0.000 0.000 0.207 116 K C 2.371 178.984 176.600 0.021 0.000 1.049 116 K CA 1.608 57.936 56.287 0.068 0.000 0.931 116 K CB -0.081 32.439 32.500 0.034 0.000 0.714 116 K HN 0.209 nan 8.250 nan 0.000 0.440 117 R N 0.781 121.271 120.500 -0.017 0.000 2.066 117 R HA -0.066 4.274 4.340 0.000 0.000 0.232 117 R C 2.098 178.315 176.300 -0.138 0.000 1.131 117 R CA 1.164 57.234 56.100 -0.051 0.000 0.955 117 R CB -0.832 29.439 30.300 -0.048 0.000 0.851 117 R HN 0.157 nan 8.270 nan 0.000 0.432 118 L N 0.684 121.760 121.223 -0.245 0.000 2.021 118 L HA -0.244 4.097 4.340 0.000 0.000 0.215 118 L C 2.348 179.033 176.870 -0.308 0.000 1.074 118 L CA 1.958 56.562 54.840 -0.394 0.000 0.760 118 L CB -1.424 40.344 42.059 -0.484 0.000 0.889 118 L HN 0.385 nan 8.230 nan 0.000 0.433 119 H N -0.636 118.379 119.070 -0.092 0.000 2.428 119 H HA -0.041 4.515 4.556 0.000 0.000 0.296 119 H C 2.170 177.468 175.328 -0.049 0.000 1.062 119 H CA 1.018 57.027 56.048 -0.065 0.000 1.350 119 H CB 0.194 29.928 29.762 -0.047 0.000 1.403 119 H HN 0.485 nan 8.280 nan 0.000 0.533 120 E N 0.224 120.457 120.200 0.056 0.000 2.017 120 E HA -0.114 4.236 4.350 0.000 0.000 0.193 120 E C 2.436 179.047 176.600 0.019 0.000 0.997 120 E CA 1.221 57.641 56.400 0.033 0.000 0.804 120 E CB 0.041 29.753 29.700 0.020 0.000 0.757 120 E HN 0.068 nan 8.360 nan 0.000 0.448 121 V N 0.867 120.779 119.914 -0.004 0.000 2.255 121 V HA -0.237 3.883 4.120 0.000 0.000 0.247 121 V C 2.360 178.455 176.094 0.002 0.000 1.051 121 V CA 2.106 64.413 62.300 0.013 0.000 1.018 121 V CB -1.078 30.760 31.823 0.024 0.000 0.641 121 V HN 0.477 nan 8.190 nan 0.000 0.445 122 G N -0.479 108.302 108.800 -0.033 0.000 2.450 122 G HA2 -0.236 3.724 3.960 0.000 0.000 0.220 122 G HA3 -0.236 3.724 3.960 0.000 0.000 0.220 122 G C 1.755 176.652 174.900 -0.004 0.000 1.130 122 G CA 0.763 45.841 45.100 -0.037 0.000 0.760 122 G HN 0.470 nan 8.290 nan 0.000 0.557 123 R N -0.438 120.072 120.500 0.018 0.000 2.090 123 R HA 0.040 4.380 4.340 0.000 0.000 0.219 123 R C 2.851 179.160 176.300 0.015 0.000 1.100 123 R CA 1.642 57.753 56.100 0.018 0.000 0.991 123 R CB -0.388 29.927 30.300 0.024 0.000 0.893 123 R HN 0.512 nan 8.270 nan 0.000 0.443 124 T N -2.037 112.528 114.554 0.019 0.000 3.034 124 T HA 0.122 4.472 4.350 0.000 0.000 0.248 124 T C 0.786 175.501 174.700 0.026 0.000 1.040 124 T CA 0.079 62.191 62.100 0.020 0.000 1.107 124 T CB 0.362 69.242 68.868 0.019 0.000 0.932 124 T HN 0.112 nan 8.240 nan 0.000 0.474 125 E N 2.194 122.413 120.200 0.033 0.000 4.052 125 E HA 0.217 4.567 4.350 0.000 0.000 0.219 125 E C -2.146 174.489 176.600 0.058 0.000 1.166 125 E CA -1.850 54.577 56.400 0.045 0.000 1.338 125 E CB 1.506 31.237 29.700 0.052 0.000 1.212 125 E HN 0.329 nan 8.360 nan 0.000 0.432 126 P HA -0.205 nan 4.420 nan 0.000 0.222 126 P C 0.410 177.776 177.300 0.111 0.000 1.142 126 P CA 1.155 64.287 63.100 0.053 0.000 0.788 126 P CB 0.329 32.047 31.700 0.030 0.000 0.767 127 E N -0.123 120.140 120.200 0.105 0.000 2.478 127 E HA -0.033 4.317 4.350 0.000 0.000 0.198 127 E C 1.770 178.460 176.600 0.150 0.000 1.046 127 E CA 0.620 57.096 56.400 0.126 0.000 0.870 127 E CB -0.862 28.889 29.700 0.084 0.000 0.818 127 E HN 0.352 nan 8.360 nan 0.000 0.527 128 L N -0.090 121.223 121.223 0.151 0.000 2.640 128 L HA 0.178 4.518 4.340 0.000 0.000 0.230 128 L C 1.441 178.465 176.870 0.256 0.000 1.123 128 L CA -0.211 54.733 54.840 0.174 0.000 0.900 128 L CB 0.012 42.159 42.059 0.147 0.000 1.146 128 L HN 0.145 nan 8.230 nan 0.000 0.484 129 L N 0.170 121.547 121.223 0.257 0.000 2.131 129 L HA -0.147 4.193 4.340 0.000 0.000 0.210 129 L C 2.381 179.554 176.870 0.505 0.000 1.092 129 L CA 1.637 56.633 54.840 0.261 0.000 0.759 129 L CB -0.348 41.687 42.059 -0.041 0.000 0.903 129 L HN -0.008 nan 8.230 nan 0.000 0.435 130 V N -0.103 120.171 119.914 0.599 0.000 2.252 130 V HA -0.362 3.758 4.120 0.000 0.000 0.249 130 V C 2.788 179.141 176.094 0.433 0.000 1.056 130 V CA 1.772 64.407 62.300 0.558 0.000 1.022 130 V CB -1.667 30.333 31.823 0.296 0.000 0.641 130 V HN 0.584 nan 8.190 nan 0.000 0.445 131 A N -0.791 122.201 122.820 0.287 0.000 1.948 131 A HA -0.310 4.010 4.320 0.000 0.000 0.220 131 A C 1.993 179.691 177.584 0.189 0.000 1.177 131 A CA 2.508 54.672 52.037 0.211 0.000 0.636 131 A CB -0.829 18.209 19.000 0.063 0.000 0.815 131 A HN 0.748 nan 8.150 nan 0.000 0.449 132 H N -1.178 118.040 119.070 0.247 0.000 2.403 132 H HA 0.225 4.781 4.556 0.000 0.000 0.298 132 H C 2.449 177.841 175.328 0.106 0.000 1.059 132 H CA 1.170 57.304 56.048 0.143 0.000 1.363 132 H CB -0.011 29.801 29.762 0.083 0.000 1.410 132 H HN 0.528 nan 8.280 nan 0.000 0.528 133 A N 0.426 123.482 122.820 0.394 0.000 1.898 133 A HA -0.219 4.101 4.320 0.000 0.000 0.216 133 A C 2.082 179.876 177.584 0.350 0.000 1.181 133 A CA 1.566 53.851 52.037 0.413 0.000 0.620 133 A CB -0.977 18.566 19.000 0.903 0.000 0.819 133 A HN 0.569 nan 8.150 nan 0.000 0.442 134 Y N 1.379 121.877 120.300 0.331 0.000 2.049 134 Y HA -0.238 4.312 4.550 0.000 0.000 0.277 134 Y C 2.553 178.528 175.900 0.124 0.000 1.143 134 Y CA 2.583 60.849 58.100 0.277 0.000 1.115 134 Y CB -1.090 37.536 38.460 0.277 0.000 0.975 134 Y HN 0.274 nan 8.280 nan 0.000 0.487 135 T N 1.656 116.134 114.554 -0.125 0.000 2.721 135 T HA -0.209 4.141 4.350 0.000 0.000 0.268 135 T C 1.904 176.417 174.700 -0.312 0.000 1.038 135 T CA 1.958 63.853 62.100 -0.343 0.000 1.145 135 T CB -0.192 68.532 68.868 -0.241 0.000 0.858 135 T HN 0.379 nan 8.240 nan 0.000 0.459 136 R N -0.590 119.765 120.500 -0.241 0.000 2.064 136 R HA 0.074 4.414 4.340 0.000 0.000 0.221 136 R C 2.329 178.585 176.300 -0.074 0.000 1.136 136 R CA 0.959 56.911 56.100 -0.246 0.000 0.980 136 R CB -0.458 29.530 30.300 -0.519 0.000 0.876 136 R HN 0.422 nan 8.270 nan 0.000 0.437 137 Y N 1.348 121.701 120.300 0.088 0.000 2.220 137 Y HA -0.023 4.527 4.550 -0.000 0.000 0.291 137 Y C 2.362 178.174 175.900 -0.147 0.000 1.129 137 Y CA 0.557 58.678 58.100 0.036 0.000 1.161 137 Y CB -0.640 37.810 38.460 -0.016 0.000 0.997 137 Y HN -0.055 nan 8.280 nan 0.000 0.522 138 L N -1.008 120.161 121.223 -0.090 0.000 2.056 138 L HA -0.131 4.209 4.340 0.000 0.000 0.207 138 L C 2.594 179.410 176.870 -0.090 0.000 1.078 138 L CA 1.484 56.240 54.840 -0.139 0.000 0.749 138 L CB -1.252 40.685 42.059 -0.202 0.000 0.901 138 L HN 0.347 nan 8.230 nan 0.000 0.433 139 G N -0.209 108.529 108.800 -0.103 0.000 2.446 139 G HA2 -0.278 3.682 3.960 0.000 0.000 0.217 139 G HA3 -0.278 3.682 3.960 0.000 0.000 0.217 139 G C 1.743 176.676 174.900 0.057 0.000 1.168 139 G CA 0.849 45.939 45.100 -0.016 0.000 0.771 139 G HN 0.472 nan 8.290 nan 0.000 0.551 140 A N 0.155 123.040 122.820 0.110 0.000 2.019 140 A HA 0.157 4.477 4.320 0.000 0.000 0.219 140 A C 2.314 179.931 177.584 0.055 0.000 1.164 140 A CA 1.073 53.226 52.037 0.193 0.000 0.644 140 A CB -0.252 18.993 19.000 0.409 0.000 0.805 140 A HN 0.377 nan 8.150 nan 0.000 0.449 141 L N -0.763 120.402 121.223 -0.096 0.000 2.509 141 L HA 0.070 4.410 4.340 0.000 0.000 0.222 141 L C 0.909 177.731 176.870 -0.081 0.000 1.123 141 L CA 0.312 55.019 54.840 -0.222 0.000 0.856 141 L CB 0.180 42.050 42.059 -0.314 0.000 0.985 141 L HN 0.167 nan 8.230 nan 0.000 0.456 142 S N 0.606 116.297 115.700 -0.015 0.000 2.704 142 S HA 0.430 4.900 4.470 0.000 0.000 0.241 142 S C 0.802 175.433 174.600 0.051 0.000 1.264 142 S CA 0.377 58.590 58.200 0.021 0.000 1.236 142 S CB 0.324 63.551 63.200 0.044 0.000 0.928 142 S HN 0.516 nan 8.310 nan 0.000 0.492 143 G N 0.095 108.924 108.800 0.048 0.000 2.263 143 G HA2 -0.043 3.917 3.960 0.000 0.000 0.207 143 G HA3 -0.043 3.917 3.960 0.000 0.000 0.207 143 G C 0.527 175.481 174.900 0.091 0.000 1.072 143 G CA -0.190 44.949 45.100 0.064 0.000 0.800 143 G HN 0.541 nan 8.290 nan 0.000 0.491 144 G N 0.281 109.149 108.800 0.113 0.000 2.510 144 G HA2 0.202 4.162 3.960 0.000 0.000 0.212 144 G HA3 0.202 4.162 3.960 0.000 0.000 0.212 144 G C 1.200 176.190 174.900 0.151 0.000 1.151 144 G CA 0.911 46.134 45.100 0.204 0.000 0.817 144 G HN 0.620 nan 8.290 nan 0.000 0.534 145 Q N 0.827 120.685 119.800 0.098 0.000 2.294 145 Q HA 0.385 4.726 4.340 0.000 0.000 0.222 145 Q C 0.719 176.741 176.000 0.036 0.000 0.903 145 Q CA 0.195 56.036 55.803 0.064 0.000 0.966 145 Q CB 0.031 28.795 28.738 0.044 0.000 1.091 145 Q HN 0.351 nan 8.270 nan 0.000 0.438 146 V N -1.867 118.066 119.914 0.032 0.000 3.837 146 V HA -0.026 4.094 4.120 0.000 0.000 0.182 146 V C 1.478 177.579 176.094 0.012 0.000 1.356 146 V CA -0.048 62.265 62.300 0.021 0.000 1.260 146 V CB -0.489 31.355 31.823 0.034 0.000 1.287 146 V HN 0.291 nan 8.190 nan 0.000 0.572 147 L N 1.323 122.557 121.223 0.019 0.000 2.189 147 L HA -0.231 4.109 4.340 0.000 0.000 0.214 147 L C 2.484 179.315 176.870 -0.066 0.000 1.097 147 L CA 2.251 57.131 54.840 0.067 0.000 0.764 147 L CB -0.590 41.438 42.059 -0.051 0.000 0.900 147 L HN 0.432 nan 8.230 nan 0.000 0.436 148 K N 1.604 121.841 120.400 -0.272 0.000 1.991 148 K HA -0.267 4.053 4.320 0.000 0.000 0.212 148 K C 2.228 178.734 176.600 -0.157 0.000 1.049 148 K CA 2.191 58.252 56.287 -0.376 0.000 0.932 148 K CB -0.043 32.341 32.500 -0.194 0.000 0.717 148 K HN 0.195 nan 8.250 nan 0.000 0.441 149 K N 0.981 121.333 120.400 -0.080 0.000 2.147 149 K HA -0.099 4.221 4.320 0.000 0.000 0.205 149 K C 1.805 178.367 176.600 -0.063 0.000 1.049 149 K CA 1.704 57.958 56.287 -0.055 0.000 0.936 149 K CB -0.340 32.142 32.500 -0.030 0.000 0.722 149 K HN 0.330 nan 8.250 nan 0.000 0.446 150 I N 0.733 121.277 120.570 -0.045 0.000 2.315 150 I HA -0.171 3.999 4.170 0.000 0.000 0.248 150 I C 2.399 178.423 176.117 -0.155 0.000 1.117 150 I CA 1.133 62.399 61.300 -0.056 0.000 1.404 150 I CB -0.303 37.724 38.000 0.045 0.000 1.071 150 I HN 0.412 nan 8.210 nan 0.000 0.419 151 A N -0.097 122.618 122.820 -0.174 0.000 1.975 151 A HA -0.138 4.182 4.320 0.000 0.000 0.215 151 A C 2.193 179.626 177.584 -0.252 0.000 1.170 151 A CA 0.718 52.560 52.037 -0.326 0.000 0.656 151 A CB -0.368 18.372 19.000 -0.435 0.000 0.821 151 A HN 0.391 nan 8.150 nan 0.000 0.449 152 Q N -0.271 119.432 119.800 -0.160 0.000 2.234 152 Q HA -0.163 4.177 4.340 0.000 0.000 0.206 152 Q C 1.358 177.304 176.000 -0.090 0.000 0.980 152 Q CA 1.341 57.083 55.803 -0.102 0.000 0.869 152 Q CB -0.042 28.654 28.738 -0.069 0.000 0.912 152 Q HN 0.420 nan 8.270 nan 0.000 0.436 153 K N -0.714 119.625 120.400 -0.101 0.000 2.308 153 K HA 0.182 4.502 4.320 0.000 0.000 0.197 153 K C 1.662 178.201 176.600 -0.102 0.000 1.049 153 K CA 0.818 57.054 56.287 -0.084 0.000 0.991 153 K CB 0.093 32.550 32.500 -0.072 0.000 0.836 153 K HN 0.084 nan 8.250 nan 0.000 0.500 154 A N 1.557 124.287 122.820 -0.150 0.000 1.898 154 A HA 0.005 4.325 4.320 0.000 0.000 0.214 154 A C 2.000 179.494 177.584 -0.150 0.000 1.183 154 A CA 0.810 52.743 52.037 -0.174 0.000 0.622 154 A CB -0.229 18.607 19.000 -0.273 0.000 0.824 154 A HN 0.052 nan 8.150 nan 0.000 0.444 155 L N -0.512 120.613 121.223 -0.163 0.000 2.240 155 L HA -0.044 4.296 4.340 0.000 0.000 0.211 155 L C 0.758 177.619 176.870 -0.016 0.000 1.106 155 L CA 1.638 56.426 54.840 -0.087 0.000 0.793 155 L CB -1.581 40.430 42.059 -0.080 0.000 0.927 155 L HN 0.655 nan 8.230 nan 0.000 0.446 156 D N 0.800 121.179 120.400 -0.035 0.000 2.720 156 D HA -0.193 4.447 4.640 0.000 0.000 0.229 156 D C 0.319 176.629 176.300 0.017 0.000 1.198 156 D CA 0.257 54.247 54.000 -0.016 0.000 0.639 156 D CB -0.670 40.117 40.800 -0.021 0.000 1.003 156 D HN 0.247 nan 8.370 nan 0.000 0.411 157 L N -1.516 119.731 121.223 0.041 0.000 2.456 157 L HA 0.581 4.921 4.340 0.000 0.000 0.246 157 L C -0.677 176.214 176.870 0.035 0.000 1.238 157 L CA -0.774 54.113 54.840 0.079 0.000 0.826 157 L CB -1.206 40.926 42.059 0.122 0.000 1.150 157 L HN -0.048 nan 8.230 nan 0.000 0.514 158 P HA -0.006 nan 4.420 nan 0.000 0.335 158 P C 0.245 177.530 177.300 -0.025 0.000 1.416 158 P CA 0.043 63.154 63.100 0.019 0.000 0.828 158 P CB 0.269 31.998 31.700 0.048 0.000 1.966 159 S N -2.343 113.336 115.700 -0.035 0.000 2.666 159 S HA 0.046 4.516 4.470 0.000 0.000 0.239 159 S C 1.741 176.288 174.600 -0.088 0.000 1.031 159 S CA 0.531 58.696 58.200 -0.059 0.000 1.015 159 S CB -0.902 62.275 63.200 -0.039 0.000 0.981 159 S HN 0.515 nan 8.310 nan 0.000 0.547 160 S N 1.393 117.038 115.700 -0.093 0.000 2.409 160 S HA -0.091 4.379 4.470 0.000 0.000 0.237 160 S C 1.750 176.232 174.600 -0.196 0.000 1.060 160 S CA 1.719 59.847 58.200 -0.120 0.000 1.052 160 S CB -1.349 61.793 63.200 -0.096 0.000 0.871 160 S HN 1.561 nan 8.310 nan 0.000 0.465 161 G N 0.569 109.210 108.800 -0.265 0.000 2.142 161 G HA2 -0.164 3.796 3.960 0.000 0.000 0.225 161 G HA3 -0.164 3.796 3.960 0.000 0.000 0.225 161 G C -0.262 174.443 174.900 -0.325 0.000 1.015 161 G CA 0.287 45.245 45.100 -0.238 0.000 0.716 161 G HN 0.720 nan 8.290 nan 0.000 0.508 162 E N -2.445 117.390 120.200 -0.608 0.000 2.459 162 E HA 0.640 4.990 4.350 0.000 0.000 0.275 162 E C 0.998 176.974 176.600 -1.040 0.000 0.987 162 E CA -0.541 55.446 56.400 -0.687 0.000 0.828 162 E CB 1.480 30.800 29.700 -0.634 0.000 1.428 162 E HN 1.222 nan 8.360 nan 0.000 0.457 163 G N -0.060 108.396 108.800 -0.574 0.000 2.279 163 G HA2 -0.244 3.716 3.960 0.000 0.000 0.223 163 G HA3 -0.244 3.716 3.960 0.000 0.000 0.223 163 G C 0.447 175.625 174.900 0.463 0.000 1.015 163 G CA 0.171 45.157 45.100 -0.190 0.000 0.621 163 G HN 0.317 nan 8.290 nan 0.000 0.506 164 L N 0.864 122.261 121.223 0.291 0.000 3.110 164 L HA 0.597 4.938 4.340 0.000 0.000 0.266 164 L C 2.251 179.346 176.870 0.374 0.000 1.257 164 L CA 0.428 55.593 54.840 0.542 0.000 1.038 164 L CB 0.555 42.876 42.059 0.437 0.000 1.395 164 L HN 0.302 nan 8.230 nan 0.000 0.566 165 A N 0.502 123.431 122.820 0.182 0.000 2.014 165 A HA -0.200 4.120 4.320 0.000 0.000 0.218 165 A C 1.977 179.533 177.584 -0.047 0.000 1.163 165 A CA 0.920 52.986 52.037 0.048 0.000 0.652 165 A CB -0.408 18.582 19.000 -0.017 0.000 0.808 165 A HN 0.507 nan 8.150 nan 0.000 0.449 166 F N 0.245 120.070 119.950 -0.208 0.000 2.192 166 F HA -0.171 4.356 4.527 -0.000 0.000 0.301 166 F C 1.275 176.722 175.800 -0.587 0.000 1.079 166 F CA 1.280 58.984 58.000 -0.493 0.000 1.303 166 F CB -0.477 38.149 39.000 -0.624 0.000 1.024 166 F HN 0.182 nan 8.300 nan 0.000 0.494 167 F N 0.383 120.056 119.950 -0.461 0.000 2.802 167 F HA 0.133 4.660 4.527 0.000 0.000 0.300 167 F C 0.717 176.381 175.800 -0.226 0.000 1.168 167 F CA 0.448 58.188 58.000 -0.432 0.000 1.433 167 F CB -0.780 38.181 39.000 -0.064 0.000 1.115 167 F HN -0.244 nan 8.300 nan 0.000 0.582 168 T N 0.290 114.743 114.554 -0.168 0.000 2.812 168 T HA 0.354 4.705 4.350 0.000 0.000 0.282 168 T C -0.787 173.792 174.700 -0.202 0.000 0.990 168 T CA -0.312 61.757 62.100 -0.052 0.000 0.960 168 T CB 0.677 69.534 68.868 -0.018 0.000 0.948 168 T HN -0.224 nan 8.240 nan 0.000 0.438 169 F N 5.344 125.195 119.950 -0.165 0.000 2.359 169 F HA 0.294 4.821 4.527 -0.000 0.000 0.355 169 F C -1.071 174.633 175.800 -0.159 0.000 1.132 169 F CA -2.500 55.382 58.000 -0.195 0.000 1.246 169 F CB 0.839 39.683 39.000 -0.260 0.000 1.569 169 F HN 0.403 nan 8.300 nan 0.000 0.561 170 P HA -0.233 nan 4.420 nan 0.000 0.217 170 P C 0.318 177.602 177.300 -0.027 0.000 1.148 170 P CA 1.598 64.683 63.100 -0.024 0.000 0.834 170 P CB 0.199 31.873 31.700 -0.044 0.000 0.783 171 N N -0.672 118.003 118.700 -0.042 0.000 2.434 171 N HA 0.147 4.887 4.740 0.000 0.000 0.196 171 N C 0.235 175.692 175.510 -0.087 0.000 1.183 171 N CA -0.095 52.921 53.050 -0.057 0.000 0.849 171 N CB -0.160 38.287 38.487 -0.066 0.000 0.992 171 N HN 0.238 nan 8.380 nan 0.000 0.460 172 I N 0.464 120.978 120.570 -0.093 0.000 2.420 172 I HA 0.274 4.444 4.170 0.000 0.000 0.282 172 I C 0.844 176.926 176.117 -0.059 0.000 1.019 172 I CA -0.550 60.668 61.300 -0.136 0.000 1.130 172 I CB 1.594 39.414 38.000 -0.300 0.000 1.262 172 I HN -0.016 nan 8.210 nan 0.000 0.454 173 A N 4.210 127.015 122.820 -0.024 0.000 1.828 173 A HA -0.092 4.228 4.320 0.000 0.000 0.215 173 A C 1.314 178.894 177.584 -0.007 0.000 1.203 173 A CA 1.304 53.336 52.037 -0.008 0.000 0.614 173 A CB -0.162 18.841 19.000 0.006 0.000 0.844 173 A HN 0.561 nan 8.150 nan 0.000 0.445 174 S N -1.511 114.193 115.700 0.006 0.000 2.433 174 S HA 0.559 5.029 4.470 0.000 0.000 0.310 174 S C 0.866 175.474 174.600 0.014 0.000 1.097 174 S CA -0.038 58.167 58.200 0.007 0.000 1.103 174 S CB 1.238 64.447 63.200 0.015 0.000 0.992 174 S HN 0.804 nan 8.310 nan 0.000 0.469 175 A N 4.853 127.664 122.820 -0.016 0.000 1.841 175 A HA -0.035 4.285 4.320 0.000 0.000 0.216 175 A C 2.184 179.776 177.584 0.013 0.000 1.199 175 A CA 2.457 54.473 52.037 -0.034 0.000 0.621 175 A CB -1.851 17.108 19.000 -0.069 0.000 0.835 175 A HN 0.830 nan 8.150 nan 0.000 0.445 176 T N -0.099 114.455 114.554 0.001 0.000 2.624 176 T HA -0.276 4.074 4.350 0.000 0.000 0.266 176 T C 2.010 176.712 174.700 0.003 0.000 1.050 176 T CA 2.287 64.388 62.100 0.002 0.000 1.163 176 T CB -0.320 68.548 68.868 0.001 0.000 0.861 176 T HN 0.485 nan 8.240 nan 0.000 0.443 177 K N 0.040 120.447 120.400 0.011 0.000 2.063 177 K HA -0.027 4.293 4.320 0.000 0.000 0.208 177 K C 1.866 178.453 176.600 -0.022 0.000 1.048 177 K CA 1.205 57.493 56.287 0.001 0.000 0.928 177 K CB -0.515 31.995 32.500 0.017 0.000 0.713 177 K HN 0.318 nan 8.250 nan 0.000 0.442 178 F N 1.570 121.458 119.950 -0.102 0.000 2.102 178 F HA -0.195 4.332 4.527 -0.000 0.000 0.298 178 F C 1.686 177.416 175.800 -0.117 0.000 1.105 178 F CA 1.656 59.564 58.000 -0.153 0.000 1.239 178 F CB -0.018 38.847 39.000 -0.225 0.000 0.991 178 F HN -0.086 nan 8.300 nan 0.000 0.474 179 K N -0.196 120.146 120.400 -0.097 0.000 2.103 179 K HA -0.236 4.084 4.320 0.000 0.000 0.207 179 K C 2.078 178.628 176.600 -0.083 0.000 1.048 179 K CA 1.921 58.158 56.287 -0.083 0.000 0.930 179 K CB -0.325 32.174 32.500 -0.001 0.000 0.716 179 K HN 0.465 nan 8.250 nan 0.000 0.444 180 Q N 0.400 120.149 119.800 -0.084 0.000 2.124 180 Q HA -0.162 4.179 4.340 0.000 0.000 0.202 180 Q C 2.138 178.079 176.000 -0.098 0.000 0.977 180 Q CA 1.046 56.813 55.803 -0.059 0.000 0.850 180 Q CB -0.115 28.597 28.738 -0.043 0.000 0.901 180 Q HN 0.200 nan 8.270 nan 0.000 0.429 181 L N -0.737 120.366 121.223 -0.201 0.000 2.156 181 L HA -0.129 4.211 4.340 0.000 0.000 0.208 181 L C 1.978 178.704 176.870 -0.239 0.000 1.095 181 L CA 1.551 56.254 54.840 -0.229 0.000 0.770 181 L CB -0.457 41.405 42.059 -0.329 0.000 0.914 181 L HN 0.127 nan 8.230 nan 0.000 0.439 182 Y N 0.178 120.187 120.300 -0.484 0.000 2.200 182 Y HA -0.183 4.367 4.550 0.000 0.000 0.290 182 Y C 2.669 178.516 175.900 -0.088 0.000 1.137 182 Y CA 1.646 59.554 58.100 -0.319 0.000 1.163 182 Y CB 0.014 38.270 38.460 -0.341 0.000 0.988 182 Y HN 0.116 nan 8.280 nan 0.000 0.518 183 R N -0.375 120.174 120.500 0.081 0.000 2.081 183 R HA -0.164 4.176 4.340 0.000 0.000 0.235 183 R C 2.689 178.976 176.300 -0.021 0.000 1.131 183 R CA 1.562 57.698 56.100 0.059 0.000 0.960 183 R CB -0.533 29.805 30.300 0.063 0.000 0.856 183 R HN 0.440 nan 8.270 nan 0.000 0.436 184 S N 0.715 116.390 115.700 -0.042 0.000 2.359 184 S HA -0.154 4.316 4.470 0.000 0.000 0.224 184 S C 1.998 176.559 174.600 -0.065 0.000 1.035 184 S CA 0.794 58.966 58.200 -0.046 0.000 1.018 184 S CB -0.159 63.014 63.200 -0.044 0.000 0.876 184 S HN 0.147 nan 8.310 nan 0.000 0.448 185 R N 0.829 121.273 120.500 -0.095 0.000 2.096 185 R HA 0.132 4.472 4.340 0.000 0.000 0.235 185 R C 2.396 178.600 176.300 -0.160 0.000 1.127 185 R CA 1.549 57.574 56.100 -0.124 0.000 0.968 185 R CB -1.035 29.183 30.300 -0.138 0.000 0.861 185 R HN 0.559 nan 8.270 nan 0.000 0.440 186 M N 0.666 120.160 119.600 -0.176 0.000 2.099 186 M HA -0.113 4.367 4.480 0.000 0.000 0.262 186 M C 1.296 177.545 176.300 -0.085 0.000 1.067 186 M CA 1.365 56.582 55.300 -0.138 0.000 1.124 186 M CB -0.254 32.292 32.600 -0.090 0.000 1.353 186 M HN 0.003 nan 8.290 nan 0.000 0.410 187 N N 0.104 118.765 118.700 -0.065 0.000 2.635 187 N HA -0.088 4.652 4.740 0.000 0.000 0.191 187 N C 1.578 177.061 175.510 -0.045 0.000 1.155 187 N CA 1.390 54.411 53.050 -0.048 0.000 0.927 187 N CB -0.335 38.131 38.487 -0.036 0.000 0.976 187 N HN 0.409 nan 8.380 nan 0.000 0.448 188 S N -0.781 114.886 115.700 -0.056 0.000 2.502 188 S HA 0.125 4.595 4.470 0.000 0.000 0.215 188 S C 0.642 175.214 174.600 -0.047 0.000 1.009 188 S CA -0.427 57.744 58.200 -0.048 0.000 0.908 188 S CB 0.057 63.225 63.200 -0.052 0.000 0.801 188 S HN -0.015 nan 8.310 nan 0.000 0.505 189 L N 3.130 124.318 121.223 -0.058 0.000 2.540 189 L HA 0.354 4.694 4.340 0.000 0.000 0.276 189 L C 0.187 177.042 176.870 -0.025 0.000 1.212 189 L CA 0.514 55.327 54.840 -0.046 0.000 0.893 189 L CB 0.222 42.251 42.059 -0.049 0.000 1.138 189 L HN 0.342 nan 8.230 nan 0.000 0.491 190 E N 5.823 126.014 120.200 -0.015 0.000 2.146 190 E HA 0.578 4.928 4.350 0.000 0.000 0.282 190 E C -0.887 175.714 176.600 0.002 0.000 0.989 190 E CA -0.251 56.145 56.400 -0.007 0.000 0.799 190 E CB 0.530 30.227 29.700 -0.006 0.000 1.088 190 E HN 0.462 nan 8.360 nan 0.000 0.397 191 M N 1.766 121.367 119.600 0.002 0.000 2.471 191 M HA 0.444 4.924 4.480 0.000 0.000 0.284 191 M C -0.495 175.808 176.300 0.005 0.000 1.203 191 M CA -0.944 54.361 55.300 0.008 0.000 0.915 191 M CB 1.608 34.216 32.600 0.013 0.000 1.734 191 M HN 0.335 nan 8.290 nan 0.000 0.485 192 T N -1.230 113.329 114.554 0.008 0.000 2.748 192 T HA 0.383 4.733 4.350 0.000 0.000 0.304 192 T C -2.135 172.567 174.700 0.004 0.000 1.041 192 T CA -0.857 61.247 62.100 0.005 0.000 1.033 192 T CB 0.114 68.987 68.868 0.007 0.000 0.995 192 T HN 0.594 nan 8.240 nan 0.000 0.536 193 P HA -0.007 nan 4.420 nan 0.000 0.216 193 P C 1.621 178.923 177.300 0.003 0.000 1.150 193 P CA 1.440 64.540 63.100 0.001 0.000 0.837 193 P CB -0.298 31.402 31.700 -0.000 0.000 0.786 194 A N -0.625 122.199 122.820 0.005 0.000 1.855 194 A HA -0.133 4.187 4.320 0.000 0.000 0.215 194 A C 2.308 179.900 177.584 0.012 0.000 1.191 194 A CA 1.733 53.774 52.037 0.008 0.000 0.613 194 A CB -1.639 17.366 19.000 0.008 0.000 0.829 194 A HN 0.012 nan 8.150 nan 0.000 0.442 195 V N 0.350 120.272 119.914 0.015 0.000 2.407 195 V HA -0.245 3.875 4.120 0.000 0.000 0.248 195 V C 2.626 178.733 176.094 0.021 0.000 1.055 195 V CA 2.206 64.519 62.300 0.022 0.000 1.049 195 V CB -0.888 30.951 31.823 0.026 0.000 0.662 195 V HN 0.672 nan 8.190 nan 0.000 0.455 196 R N -0.109 120.398 120.500 0.012 0.000 2.152 196 R HA -0.227 4.113 4.340 0.000 0.000 0.232 196 R C 2.291 178.593 176.300 0.003 0.000 1.117 196 R CA 1.637 57.740 56.100 0.006 0.000 0.981 196 R CB -0.099 30.199 30.300 -0.002 0.000 0.870 196 R HN 0.474 nan 8.270 nan 0.000 0.451 197 Q N 0.585 120.389 119.800 0.005 0.000 2.123 197 Q HA -0.060 4.280 4.340 0.000 0.000 0.199 197 Q C 1.858 177.863 176.000 0.009 0.000 0.966 197 Q CA 1.577 57.382 55.803 0.004 0.000 0.845 197 Q CB 0.110 28.851 28.738 0.004 0.000 0.907 197 Q HN 0.317 nan 8.270 nan 0.000 0.439 198 R N -0.922 119.588 120.500 0.017 0.000 2.066 198 R HA -0.060 4.280 4.340 0.000 0.000 0.232 198 R C 2.271 178.589 176.300 0.031 0.000 1.131 198 R CA 1.400 57.515 56.100 0.025 0.000 0.955 198 R CB -0.639 29.681 30.300 0.033 0.000 0.851 198 R HN 0.119 nan 8.270 nan 0.000 0.432 199 V N 1.774 121.707 119.914 0.033 0.000 2.317 199 V HA -0.290 3.830 4.120 0.000 0.000 0.251 199 V C 2.276 178.383 176.094 0.022 0.000 1.065 199 V CA 1.911 64.234 62.300 0.039 0.000 1.049 199 V CB -0.409 31.434 31.823 0.033 0.000 0.651 199 V HN 0.291 nan 8.190 nan 0.000 0.450 200 I N -0.538 120.036 120.570 0.006 0.000 2.315 200 I HA -0.185 3.985 4.170 0.000 0.000 0.248 200 I C 2.545 178.670 176.117 0.012 0.000 1.117 200 I CA 1.375 62.674 61.300 -0.001 0.000 1.404 200 I CB -0.178 37.814 38.000 -0.014 0.000 1.071 200 I HN 0.307 nan 8.210 nan 0.000 0.419 201 E N 0.863 121.071 120.200 0.013 0.000 2.107 201 E HA -0.244 4.106 4.350 0.000 0.000 0.191 201 E C 1.911 178.523 176.600 0.020 0.000 0.982 201 E CA 1.087 57.496 56.400 0.014 0.000 0.809 201 E CB 0.012 29.720 29.700 0.013 0.000 0.756 201 E HN 0.244 nan 8.360 nan 0.000 0.459 202 E N 0.109 120.322 120.200 0.021 0.000 2.077 202 E HA -0.115 4.235 4.350 0.000 0.000 0.193 202 E C 1.809 178.371 176.600 -0.062 0.000 0.989 202 E CA 1.489 57.890 56.400 0.002 0.000 0.800 202 E CB -0.528 29.188 29.700 0.028 0.000 0.746 202 E HN 0.288 nan 8.360 nan 0.000 0.452 203 A N 0.555 123.378 122.820 0.005 0.000 1.933 203 A HA -0.218 4.102 4.320 0.000 0.000 0.218 203 A C 2.044 179.781 177.584 0.256 0.000 1.175 203 A CA 1.866 53.976 52.037 0.120 0.000 0.628 203 A CB -0.429 18.714 19.000 0.237 0.000 0.814 203 A HN 0.210 nan 8.150 nan 0.000 0.444 204 K N -0.961 119.520 120.400 0.135 0.000 2.211 204 K HA -0.050 4.270 4.320 0.000 0.000 0.203 204 K C 1.894 178.567 176.600 0.121 0.000 1.050 204 K CA 1.530 57.877 56.287 0.101 0.000 0.945 204 K CB -0.191 32.312 32.500 0.005 0.000 0.732 204 K HN 0.463 nan 8.250 nan 0.000 0.451 205 T N 0.731 115.320 114.554 0.058 0.000 2.857 205 T HA -0.053 4.298 4.350 0.000 0.000 0.266 205 T C 1.954 176.635 174.700 -0.031 0.000 1.048 205 T CA 1.068 63.175 62.100 0.012 0.000 1.139 205 T CB -0.126 68.748 68.868 0.010 0.000 0.874 205 T HN 0.280 nan 8.240 nan 0.000 0.455 206 A N 1.024 123.811 122.820 -0.055 0.000 1.908 206 A HA -0.047 4.273 4.320 0.000 0.000 0.218 206 A C 1.926 179.403 177.584 -0.178 0.000 1.181 206 A CA 1.425 53.367 52.037 -0.158 0.000 0.627 206 A CB -0.985 17.865 19.000 -0.250 0.000 0.818 206 A HN 0.455 nan 8.150 nan 0.000 0.445 207 F N 0.076 119.960 119.950 -0.110 0.000 2.113 207 F HA -0.089 4.438 4.527 -0.000 0.000 0.297 207 F C 2.215 177.949 175.800 -0.109 0.000 1.103 207 F CA 1.267 59.221 58.000 -0.077 0.000 1.248 207 F CB -0.473 38.515 39.000 -0.020 0.000 0.999 207 F HN 0.085 nan 8.300 nan 0.000 0.475 208 L N -0.444 120.828 121.223 0.081 0.000 2.042 208 L HA -0.257 4.083 4.340 0.000 0.000 0.210 208 L C 2.415 179.210 176.870 -0.126 0.000 1.076 208 L CA 1.369 56.206 54.840 -0.006 0.000 0.749 208 L CB -1.029 41.022 42.059 -0.014 0.000 0.893 208 L HN 0.223 nan 8.230 nan 0.000 0.432 209 L N -0.336 120.729 121.223 -0.262 0.000 2.042 209 L HA -0.238 4.102 4.340 0.000 0.000 0.210 209 L C 2.462 179.057 176.870 -0.459 0.000 1.076 209 L CA 1.237 55.802 54.840 -0.459 0.000 0.749 209 L CB -0.623 40.888 42.059 -0.912 0.000 0.893 209 L HN 0.393 nan 8.230 nan 0.000 0.432 210 N N 0.146 118.588 118.700 -0.430 0.000 2.188 210 N HA -0.100 4.640 4.740 0.000 0.000 0.184 210 N C 1.955 177.125 175.510 -0.568 0.000 1.018 210 N CA 1.257 54.013 53.050 -0.489 0.000 0.858 210 N CB -0.004 38.277 38.487 -0.343 0.000 0.989 210 N HN 0.340 nan 8.380 nan 0.000 0.426 211 I N 1.682 122.165 120.570 -0.146 0.000 2.226 211 I HA -0.287 3.883 4.170 0.000 0.000 0.245 211 I C 2.390 178.513 176.117 0.011 0.000 1.100 211 I CA 1.176 62.526 61.300 0.083 0.000 1.374 211 I CB -0.219 37.848 38.000 0.111 0.000 1.057 211 I HN 0.151 nan 8.210 nan 0.000 0.413 212 Q N 0.170 119.918 119.800 -0.087 0.000 2.020 212 Q HA -0.254 4.086 4.340 0.000 0.000 0.202 212 Q C 2.304 178.238 176.000 -0.110 0.000 0.982 212 Q CA 1.606 57.361 55.803 -0.080 0.000 0.838 212 Q CB -0.331 28.343 28.738 -0.106 0.000 0.899 212 Q HN 0.368 nan 8.270 nan 0.000 0.423 213 L N 0.146 121.237 121.223 -0.219 0.000 2.043 213 L HA -0.197 4.143 4.340 0.000 0.000 0.212 213 L C 1.859 178.616 176.870 -0.189 0.000 1.075 213 L CA 1.808 56.504 54.840 -0.240 0.000 0.752 213 L CB -0.589 41.270 42.059 -0.333 0.000 0.891 213 L HN 0.109 nan 8.230 nan 0.000 0.432 214 F N 0.383 120.300 119.950 -0.056 0.000 2.269 214 F HA -0.132 4.395 4.527 0.000 0.000 0.301 214 F C 2.434 178.192 175.800 -0.070 0.000 1.082 214 F CA 1.338 59.301 58.000 -0.062 0.000 1.360 214 F CB -0.850 38.212 39.000 0.104 0.000 1.041 214 F HN 0.300 nan 8.300 nan 0.000 0.512 215 E N -0.255 120.023 120.200 0.131 0.000 2.051 215 E HA -0.171 4.179 4.350 0.000 0.000 0.189 215 E C 2.163 178.763 176.600 0.000 0.000 0.979 215 E CA 0.836 57.280 56.400 0.074 0.000 0.803 215 E CB -0.342 29.393 29.700 0.058 0.000 0.761 215 E HN 0.399 nan 8.360 nan 0.000 0.451 216 E N 1.313 121.492 120.200 -0.036 0.000 2.085 216 E HA -0.223 4.127 4.350 0.000 0.000 0.194 216 E C 2.150 178.699 176.600 -0.085 0.000 0.994 216 E CA 0.949 57.316 56.400 -0.056 0.000 0.801 216 E CB -0.025 29.633 29.700 -0.069 0.000 0.743 216 E HN 0.226 nan 8.360 nan 0.000 0.453 217 L N 0.368 121.498 121.223 -0.155 0.000 2.093 217 L HA -0.181 4.159 4.340 0.000 0.000 0.208 217 L C 2.816 179.557 176.870 -0.216 0.000 1.085 217 L CA 1.167 55.854 54.840 -0.254 0.000 0.755 217 L CB -0.505 41.231 42.059 -0.538 0.000 0.904 217 L HN 0.200 nan 8.230 nan 0.000 0.435 218 Q N 0.580 120.292 119.800 -0.146 0.000 2.170 218 Q HA -0.200 4.140 4.340 0.000 0.000 0.203 218 Q C 2.010 177.991 176.000 -0.032 0.000 0.976 218 Q CA 1.558 57.373 55.803 0.021 0.000 0.858 218 Q CB -0.000 28.811 28.738 0.121 0.000 0.907 218 Q HN 0.402 nan 8.270 nan 0.000 0.433 219 E N -0.540 119.619 120.200 -0.067 0.000 2.107 219 E HA -0.090 4.260 4.350 0.000 0.000 0.191 219 E C 1.862 178.303 176.600 -0.266 0.000 0.982 219 E CA 0.973 57.299 56.400 -0.123 0.000 0.809 219 E CB -0.008 29.660 29.700 -0.053 0.000 0.756 219 E HN 0.419 nan 8.360 nan 0.000 0.459 220 L N 0.575 121.725 121.223 -0.123 0.000 2.201 220 L HA -0.137 4.203 4.340 0.000 0.000 0.212 220 L C 2.377 179.201 176.870 -0.077 0.000 1.105 220 L CA 0.618 55.451 54.840 -0.012 0.000 0.775 220 L CB -0.270 41.821 42.059 0.053 0.000 0.913 220 L HN 0.140 nan 8.230 nan 0.000 0.440 221 L N -0.573 120.597 121.223 -0.088 0.000 2.131 221 L HA -0.009 4.331 4.340 0.000 0.000 0.206 221 L C 1.095 177.922 176.870 -0.072 0.000 1.087 221 L CA 0.651 55.485 54.840 -0.011 0.000 0.767 221 L CB -0.321 41.788 42.059 0.082 0.000 0.917 221 L HN 0.337 nan 8.230 nan 0.000 0.441 222 T N -2.059 112.377 114.554 -0.197 0.000 2.753 222 T HA 0.433 4.783 4.350 0.000 0.000 0.297 222 T C -0.314 174.184 174.700 -0.337 0.000 0.981 222 T CA -0.671 61.330 62.100 -0.164 0.000 0.956 222 T CB 1.070 69.890 68.868 -0.080 0.000 0.936 222 T HN 0.019 nan 8.240 nan 0.000 0.463 223 H N 0.000 119.089 119.070 0.032 0.000 2.539 223 H HA 0.000 4.556 4.556 0.000 0.000 0.296 223 H CA 0.000 56.063 56.048 0.025 0.000 1.023 223 H CB 0.000 29.776 29.762 0.023 0.000 1.292 223 H HN 0.000 nan 8.280 nan 0.000 0.496