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 3cbc_1_B DATA FIRST_RESID 4 DATA SEQUENCE TSDLIPAPPL SKVPLQQNFQ DNQFQGKWYV VGLAGNAILR EDKXPQKMYA DATA SEQUENCE TIYELKEDKS YNVTSVLFRK KKcDYWIRTF VPGSQPGEFT LGNIKSYPGL DATA SEQUENCE TSFLVRVVST NYNQHAMVFF KKVSQNREYF KITLYGRTKE LTSELKENFI DATA SEQUENCE RFSKSLGLPE NHIVFPVPID QcID 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 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.712 174.700 0.021 0.000 1.109 4 T CA 0.000 62.109 62.100 0.015 0.000 1.349 4 T CB 0.000 68.876 68.868 0.014 0.000 0.612 5 S N 0.618 116.328 115.700 0.017 0.000 2.556 5 S HA 0.546 5.017 4.470 0.000 0.000 0.280 5 S C -2.531 172.074 174.600 0.009 0.000 1.141 5 S CA -0.533 57.680 58.200 0.021 0.000 0.883 5 S CB 1.502 64.714 63.200 0.019 0.000 1.103 5 S HN 0.252 nan 8.310 nan 0.000 0.453 6 D N 2.322 122.732 120.400 0.016 0.000 2.602 6 D HA 0.533 5.173 4.640 0.000 0.000 0.245 6 D C -1.180 175.126 176.300 0.009 0.000 1.325 6 D CA -0.194 53.811 54.000 0.008 0.000 0.952 6 D CB 1.161 41.971 40.800 0.016 0.000 1.317 6 D HN 0.297 nan 8.370 nan 0.000 0.577 7 L N 2.302 123.514 121.223 -0.018 0.000 2.365 7 L HA 0.561 4.901 4.340 0.000 0.000 0.273 7 L C -0.063 176.796 176.870 -0.019 0.000 1.000 7 L CA -1.141 53.683 54.840 -0.027 0.000 0.819 7 L CB 1.982 43.987 42.059 -0.089 0.000 1.284 7 L HN 0.259 nan 8.230 nan 0.000 0.418 8 I N 4.104 124.660 120.570 -0.023 0.000 2.741 8 I HA 0.007 4.178 4.170 0.000 0.000 0.288 8 I C -1.848 174.338 176.117 0.116 0.000 1.192 8 I CA -1.120 60.191 61.300 0.017 0.000 1.426 8 I CB 0.327 38.316 38.000 -0.019 0.000 1.367 8 I HN 0.293 nan 8.210 nan 0.000 0.563 9 P HA 0.056 nan 4.420 nan 0.000 0.268 9 P C -0.647 176.640 177.300 -0.022 0.000 1.205 9 P CA -0.298 62.808 63.100 0.011 0.000 0.771 9 P CB 0.554 32.227 31.700 -0.045 0.000 0.858 10 A N 5.198 127.994 122.820 -0.040 0.000 2.511 10 A HA 0.355 4.675 4.320 0.000 0.000 0.242 10 A C -1.794 175.574 177.584 -0.359 0.000 1.069 10 A CA -0.817 51.069 52.037 -0.251 0.000 0.763 10 A CB -1.111 17.881 19.000 -0.015 0.000 1.001 10 A HN 0.432 nan 8.150 nan 0.000 0.498 11 P HA 0.291 nan 4.420 nan 0.000 0.274 11 P C -2.695 174.441 177.300 -0.273 0.000 1.237 11 P CA -1.331 61.523 63.100 -0.410 0.000 0.793 11 P CB -0.116 31.271 31.700 -0.522 0.000 0.977 12 P HA 0.133 nan 4.420 nan 0.000 0.268 12 P C 0.937 178.112 177.300 -0.208 0.000 1.204 12 P CA -0.050 62.948 63.100 -0.169 0.000 0.768 12 P CB 0.793 32.411 31.700 -0.137 0.000 0.842 13 L N 1.863 122.981 121.223 -0.175 0.000 2.549 13 L HA -0.154 4.186 4.340 0.000 0.000 0.230 13 L C 2.222 178.981 176.870 -0.185 0.000 1.162 13 L CA 1.109 55.823 54.840 -0.209 0.000 0.834 13 L CB -0.676 41.303 42.059 -0.134 0.000 0.947 13 L HN 0.422 nan 8.230 nan 0.000 0.452 14 S N -0.727 114.885 115.700 -0.147 0.000 2.453 14 S HA -0.134 4.336 4.470 0.000 0.000 0.231 14 S C 2.122 176.646 174.600 -0.127 0.000 1.005 14 S CA 1.141 59.270 58.200 -0.119 0.000 0.949 14 S CB -0.350 62.794 63.200 -0.094 0.000 0.774 14 S HN 0.504 nan 8.310 nan 0.000 0.510 15 K N 0.857 121.154 120.400 -0.172 0.000 2.444 15 K HA 0.511 4.831 4.320 0.000 0.000 0.193 15 K C 0.475 176.978 176.600 -0.161 0.000 1.024 15 K CA 0.370 56.556 56.287 -0.169 0.000 1.077 15 K CB -0.271 32.095 32.500 -0.222 0.000 0.833 15 K HN 0.349 nan 8.250 nan 0.000 0.517 16 V N 3.037 122.822 119.914 -0.216 0.000 2.304 16 V HA 0.285 4.405 4.120 0.000 0.000 0.278 16 V C -2.728 173.292 176.094 -0.124 0.000 1.018 16 V CA -2.290 59.893 62.300 -0.194 0.000 0.814 16 V CB 1.112 32.551 31.823 -0.640 0.000 1.021 16 V HN 0.197 nan 8.190 nan 0.000 0.440 17 P HA 0.266 nan 4.420 nan 0.000 0.272 17 P C -0.820 176.414 177.300 -0.111 0.000 1.230 17 P CA -0.407 62.644 63.100 -0.081 0.000 0.788 17 P CB 0.734 32.386 31.700 -0.080 0.000 0.949 18 L N 1.617 122.782 121.223 -0.097 0.000 2.333 18 L HA 0.395 4.735 4.340 0.000 0.000 0.280 18 L C -0.321 176.509 176.870 -0.068 0.000 1.004 18 L CA -0.954 53.824 54.840 -0.104 0.000 0.820 18 L CB 1.434 43.430 42.059 -0.106 0.000 1.247 18 L HN 0.196 nan 8.230 nan 0.000 0.416 19 Q N 3.220 122.984 119.800 -0.059 0.000 2.269 19 Q HA 0.029 4.369 4.340 0.000 0.000 0.300 19 Q C -0.691 175.349 176.000 0.066 0.000 1.070 19 Q CA 0.928 56.740 55.803 0.015 0.000 0.957 19 Q CB 0.331 29.116 28.738 0.079 0.000 1.131 19 Q HN 0.666 nan 8.270 nan 0.000 0.377 20 Q N 3.743 123.580 119.800 0.061 0.000 2.311 20 Q HA 0.036 4.376 4.340 0.000 0.000 0.272 20 Q C -0.185 175.886 176.000 0.119 0.000 1.012 20 Q CA 0.149 55.993 55.803 0.068 0.000 0.891 20 Q CB 0.485 29.251 28.738 0.047 0.000 1.201 20 Q HN 0.844 nan 8.270 nan 0.000 0.391 21 N N 2.252 121.018 118.700 0.111 0.000 2.696 21 N HA -0.239 4.501 4.740 0.000 0.000 0.256 21 N C -1.348 174.273 175.510 0.184 0.000 1.031 21 N CA 0.303 53.424 53.050 0.118 0.000 0.730 21 N CB -1.155 37.379 38.487 0.079 0.000 0.894 21 N HN 0.597 nan 8.380 nan 0.000 0.544 22 F N 1.029 121.028 119.950 0.082 0.000 2.578 22 F HA 0.109 4.637 4.527 0.000 0.000 0.381 22 F C 0.933 176.819 175.800 0.144 0.000 1.069 22 F CA 0.266 58.357 58.000 0.152 0.000 1.231 22 F CB 0.461 39.498 39.000 0.062 0.000 1.086 22 F HN 0.270 nan 8.300 nan 0.000 0.564 23 Q N 5.658 125.147 119.800 -0.518 0.000 2.431 23 Q HA 0.087 4.427 4.340 0.000 0.000 0.249 23 Q C 0.628 176.227 176.000 -0.669 0.000 1.025 23 Q CA -0.633 54.859 55.803 -0.519 0.000 0.835 23 Q CB 0.983 29.393 28.738 -0.546 0.000 1.207 23 Q HN 0.754 nan 8.270 nan 0.000 0.490 24 D N 2.006 122.213 120.400 -0.321 0.000 2.178 24 D HA -0.252 4.388 4.640 0.000 0.000 0.201 24 D C 0.999 177.396 176.300 0.163 0.000 0.980 24 D CA 1.656 55.710 54.000 0.090 0.000 0.842 24 D CB -0.101 40.884 40.800 0.309 0.000 0.948 24 D HN 0.632 nan 8.370 nan 0.000 0.472 25 N N 0.139 118.841 118.700 0.004 0.000 2.289 25 N HA -0.207 4.533 4.740 0.000 0.000 0.184 25 N C 1.657 177.153 175.510 -0.023 0.000 1.016 25 N CA 1.012 54.066 53.050 0.007 0.000 0.872 25 N CB -0.219 38.243 38.487 -0.042 0.000 0.973 25 N HN 0.091 nan 8.380 nan 0.000 0.433 26 Q N -0.618 119.086 119.800 -0.160 0.000 2.212 26 Q HA 0.019 4.359 4.340 0.000 0.000 0.199 26 Q C 1.255 177.336 176.000 0.136 0.000 0.950 26 Q CA 0.621 56.298 55.803 -0.211 0.000 0.863 26 Q CB -0.244 27.990 28.738 -0.839 0.000 0.944 26 Q HN 0.526 nan 8.270 nan 0.000 0.465 27 F N 2.552 122.594 119.950 0.153 0.000 2.615 27 F HA -0.015 4.512 4.527 0.000 0.000 0.297 27 F C 1.223 177.226 175.800 0.339 0.000 1.124 27 F CA -0.186 58.071 58.000 0.428 0.000 1.451 27 F CB 0.413 39.669 39.000 0.427 0.000 1.103 27 F HN 0.017 nan 8.300 nan 0.000 0.569 28 Q N 0.815 120.821 119.800 0.343 0.000 2.432 28 Q HA 0.454 4.794 4.340 0.000 0.000 0.264 28 Q C 0.326 176.324 176.000 -0.003 0.000 1.035 28 Q CA 0.348 56.322 55.803 0.284 0.000 0.908 28 Q CB 0.887 29.829 28.738 0.339 0.000 1.280 28 Q HN 0.325 nan 8.270 nan 0.000 0.455 29 G N 0.669 109.462 108.800 -0.011 0.000 2.384 29 G HA2 -0.148 3.812 3.960 0.000 0.000 0.668 29 G HA3 -0.148 3.812 3.960 0.000 0.000 0.668 29 G C -1.573 173.165 174.900 -0.270 0.000 1.280 29 G CA -0.478 44.516 45.100 -0.177 0.000 0.992 29 G HN 0.802 nan 8.290 nan 0.000 0.512 30 K N -0.412 119.775 120.400 -0.354 0.000 2.258 30 K HA 0.535 4.855 4.320 0.000 0.000 0.284 30 K C -0.776 175.473 176.600 -0.585 0.000 1.051 30 K CA -0.534 55.535 56.287 -0.363 0.000 0.923 30 K CB 0.497 32.796 32.500 -0.335 0.000 1.046 30 K HN 0.437 nan 8.250 nan 0.000 0.474 31 W N 3.277 124.353 121.300 -0.374 0.000 2.627 31 W HA 0.329 4.989 4.660 0.000 0.000 0.339 31 W C -0.809 175.525 176.519 -0.308 0.000 1.058 31 W CA -0.586 56.557 57.345 -0.337 0.000 1.223 31 W CB 0.813 29.953 29.460 -0.535 0.000 1.389 31 W HN 0.410 nan 8.180 nan 0.000 0.541 32 Y N 1.059 121.515 120.300 0.259 0.000 2.320 32 Y HA 0.363 4.913 4.550 0.000 0.000 0.334 32 Y C 0.392 176.399 175.900 0.178 0.000 1.055 32 Y CA -1.038 57.153 58.100 0.150 0.000 1.143 32 Y CB 0.888 39.398 38.460 0.083 0.000 1.193 32 Y HN -0.025 nan 8.280 nan 0.000 0.477 33 V N 5.521 125.499 119.914 0.106 0.000 2.341 33 V HA -0.037 4.083 4.120 0.000 0.000 0.248 33 V C 0.706 176.759 176.094 -0.068 0.000 1.107 33 V CA 0.160 62.389 62.300 -0.118 0.000 1.069 33 V CB -0.527 30.889 31.823 -0.677 0.000 1.177 33 V HN 0.834 nan 8.190 nan 0.000 0.492 34 V N 3.479 123.392 119.914 -0.002 0.000 2.788 34 V HA 0.233 4.353 4.120 0.000 0.000 0.251 34 V C 1.256 177.345 176.094 -0.009 0.000 1.068 34 V CA 1.358 63.681 62.300 0.037 0.000 1.090 34 V CB -0.174 31.698 31.823 0.082 0.000 0.710 34 V HN 0.830 nan 8.190 nan 0.000 0.467 35 G N -0.463 108.170 108.800 -0.277 0.000 2.719 35 G HA2 0.675 4.635 3.960 0.000 0.000 0.298 35 G HA3 0.675 4.635 3.960 0.000 0.000 0.298 35 G C -1.719 172.919 174.900 -0.436 0.000 1.411 35 G CA -0.421 44.347 45.100 -0.554 0.000 0.991 35 G HN 0.064 nan 8.290 nan 0.000 0.509 36 L N 0.820 121.933 121.223 -0.183 0.000 2.408 36 L HA 0.849 5.189 4.340 0.000 0.000 0.268 36 L C -0.092 176.867 176.870 0.148 0.000 0.986 36 L CA -0.828 54.029 54.840 0.027 0.000 0.820 36 L CB 2.351 44.418 42.059 0.012 0.000 1.303 36 L HN 0.832 nan 8.230 nan 0.000 0.411 37 A N 2.227 125.166 122.820 0.199 0.000 2.547 37 A HA 0.957 5.277 4.320 0.000 0.000 0.297 37 A C -0.676 176.902 177.584 -0.011 0.000 1.056 37 A CA 0.062 52.144 52.037 0.076 0.000 0.688 37 A CB 1.985 20.972 19.000 -0.021 0.000 1.282 37 A HN 0.858 nan 8.150 nan 0.000 0.400 38 G N 0.566 109.294 108.800 -0.121 0.000 2.328 38 G HA2 0.436 4.397 3.960 0.000 0.000 0.295 38 G HA3 0.436 4.397 3.960 0.000 0.000 0.295 38 G C -0.023 174.615 174.900 -0.436 0.000 1.413 38 G CA 0.101 44.937 45.100 -0.441 0.000 0.817 38 G HN 1.274 nan 8.290 nan 0.000 0.546 39 N N -0.692 117.516 118.700 -0.821 0.000 2.512 39 N HA 0.129 4.870 4.740 0.000 0.000 0.183 39 N C 1.538 177.016 175.510 -0.053 0.000 1.073 39 N CA 1.639 54.411 53.050 -0.462 0.000 0.911 39 N CB 0.112 38.380 38.487 -0.365 0.000 0.964 39 N HN 0.878 nan 8.380 nan 0.000 0.447 40 A N -0.122 122.694 122.820 -0.006 0.000 2.390 40 A HA 0.342 4.662 4.320 0.000 0.000 0.232 40 A C 0.353 177.951 177.584 0.022 0.000 1.233 40 A CA -0.366 51.708 52.037 0.062 0.000 0.907 40 A CB 0.218 19.202 19.000 -0.026 0.000 0.967 40 A HN 0.130 nan 8.150 nan 0.000 0.512 41 I N 1.057 121.653 120.570 0.043 0.000 2.395 41 I HA 0.399 4.569 4.170 0.000 0.000 0.289 41 I C -0.434 175.636 176.117 -0.079 0.000 1.023 41 I CA -0.266 61.032 61.300 -0.004 0.000 1.350 41 I CB 0.790 38.785 38.000 -0.007 0.000 1.409 41 I HN 0.081 nan 8.210 nan 0.000 0.507 42 L N 5.861 126.999 121.223 -0.141 0.000 2.436 42 L HA 0.455 4.795 4.340 0.000 0.000 0.268 42 L C 0.164 176.955 176.870 -0.132 0.000 0.974 42 L CA -0.714 53.980 54.840 -0.243 0.000 0.826 42 L CB 2.462 44.392 42.059 -0.215 0.000 1.291 42 L HN 0.522 nan 8.230 nan 0.000 0.406 43 R N 2.397 122.823 120.500 -0.124 0.000 2.288 43 R HA 0.406 4.747 4.340 0.000 0.000 0.330 43 R C -0.293 175.984 176.300 -0.039 0.000 1.069 43 R CA 0.080 56.151 56.100 -0.049 0.000 0.941 43 R CB 0.673 30.963 30.300 -0.018 0.000 0.998 43 R HN 0.711 nan 8.270 nan 0.000 0.452 44 E N 3.535 123.723 120.200 -0.020 0.000 2.113 44 E HA 0.103 4.453 4.350 0.000 0.000 0.273 44 E C -0.431 176.172 176.600 0.004 0.000 0.924 44 E CA -0.745 55.647 56.400 -0.014 0.000 0.764 44 E CB 1.064 30.754 29.700 -0.018 0.000 1.104 44 E HN 0.723 nan 8.360 nan 0.000 0.406 45 D N 1.369 121.773 120.400 0.006 0.000 2.224 45 D HA 0.018 4.658 4.640 0.000 0.000 0.205 45 D C 1.384 177.692 176.300 0.013 0.000 0.965 45 D CA 1.468 55.477 54.000 0.014 0.000 0.852 45 D CB 0.177 40.985 40.800 0.013 0.000 0.947 45 D HN 0.675 nan 8.370 nan 0.000 0.494 49 Q N 1.444 121.280 119.800 0.059 0.000 2.314 49 Q HA 0.277 4.617 4.340 0.000 0.000 0.258 49 Q C -0.295 175.767 176.000 0.104 0.000 0.954 49 Q CA -0.218 55.629 55.803 0.074 0.000 0.890 49 Q CB 0.846 29.633 28.738 0.082 0.000 1.210 49 Q HN 0.209 nan 8.270 nan 0.000 0.410 50 K N 2.929 123.399 120.400 0.117 0.000 2.185 50 K HA 0.169 4.490 4.320 0.000 0.000 0.271 50 K C -0.119 176.601 176.600 0.201 0.000 1.013 50 K CA -0.245 56.131 56.287 0.148 0.000 0.943 50 K CB 0.779 33.379 32.500 0.167 0.000 0.998 50 K HN 0.619 nan 8.250 nan 0.000 0.468 51 M N 4.149 123.853 119.600 0.173 0.000 2.219 51 M HA 0.112 4.592 4.480 0.000 0.000 0.353 51 M C -1.139 175.315 176.300 0.256 0.000 1.304 51 M CA 0.024 55.426 55.300 0.170 0.000 1.115 51 M CB 0.222 32.886 32.600 0.107 0.000 1.664 51 M HN 0.564 nan 8.290 nan 0.000 0.459 52 Y N 3.269 123.656 120.300 0.145 0.000 2.562 52 Y HA 0.904 5.454 4.550 0.000 0.000 0.343 52 Y C -1.245 174.759 175.900 0.173 0.000 1.025 52 Y CA -1.335 56.845 58.100 0.132 0.000 1.082 52 Y CB 0.839 39.342 38.460 0.072 0.000 1.264 52 Y HN 0.729 nan 8.280 nan 0.000 0.478 53 A N 1.013 123.945 122.820 0.186 0.000 2.330 53 A HA 0.880 5.200 4.320 0.000 0.000 0.329 53 A C -0.949 176.684 177.584 0.082 0.000 1.135 53 A CA -0.781 51.260 52.037 0.006 0.000 0.817 53 A CB 1.192 20.087 19.000 -0.174 0.000 1.269 53 A HN 0.812 nan 8.150 nan 0.000 0.469 54 T N 1.279 115.845 114.554 0.021 0.000 2.928 54 T HA 0.460 4.810 4.350 0.000 0.000 0.296 54 T C -1.129 173.548 174.700 -0.038 0.000 1.000 54 T CA -0.071 62.045 62.100 0.027 0.000 0.989 54 T CB 1.049 69.996 68.868 0.132 0.000 1.005 54 T HN 0.712 nan 8.240 nan 0.000 0.442 55 I N 3.308 123.816 120.570 -0.103 0.000 2.355 55 I HA 0.472 4.642 4.170 0.000 0.000 0.288 55 I C -1.531 174.512 176.117 -0.123 0.000 0.999 55 I CA -1.147 60.109 61.300 -0.072 0.000 1.163 55 I CB 0.367 38.330 38.000 -0.063 0.000 1.316 55 I HN 0.606 nan 8.210 nan 0.000 0.454 56 Y N 6.198 126.455 120.300 -0.072 0.000 2.477 56 Y HA 0.371 4.921 4.550 0.000 0.000 0.349 56 Y C 0.342 176.334 175.900 0.154 0.000 0.977 56 Y CA -0.263 57.813 58.100 -0.041 0.000 1.214 56 Y CB 0.650 38.967 38.460 -0.239 0.000 1.124 56 Y HN 0.474 nan 8.280 nan 0.000 0.521 57 E N 4.026 124.400 120.200 0.291 0.000 2.001 57 E HA 0.106 4.456 4.350 0.000 0.000 0.279 57 E C -0.944 175.858 176.600 0.337 0.000 1.045 57 E CA -0.827 55.723 56.400 0.250 0.000 0.833 57 E CB 0.940 30.705 29.700 0.109 0.000 1.077 57 E HN 0.429 nan 8.360 nan 0.000 0.397 58 L N 5.120 126.534 121.223 0.318 0.000 2.600 58 L HA 0.038 4.378 4.340 0.000 0.000 0.278 58 L C 0.075 176.960 176.870 0.024 0.000 1.139 58 L CA 0.469 55.345 54.840 0.059 0.000 0.933 58 L CB -0.302 41.800 42.059 0.073 0.000 1.266 58 L HN 0.268 nan 8.230 nan 0.000 0.471 59 K N 3.189 123.587 120.400 -0.002 0.000 2.132 59 K HA 0.070 4.390 4.320 0.000 0.000 0.240 59 K C 0.722 177.323 176.600 0.002 0.000 1.036 59 K CA -0.481 55.814 56.287 0.013 0.000 0.888 59 K CB 0.620 33.134 32.500 0.024 0.000 1.071 59 K HN 0.429 nan 8.250 nan 0.000 0.502 60 E N 1.055 121.261 120.200 0.010 0.000 2.268 60 E HA -0.147 4.203 4.350 0.000 0.000 0.195 60 E C 0.699 177.305 176.600 0.011 0.000 0.995 60 E CA 1.126 57.532 56.400 0.009 0.000 0.836 60 E CB -0.140 29.566 29.700 0.010 0.000 0.763 60 E HN 0.522 nan 8.360 nan 0.000 0.491 61 D N -0.608 119.802 120.400 0.016 0.000 2.325 61 D HA -0.026 4.614 4.640 0.000 0.000 0.225 61 D C 0.047 176.362 176.300 0.025 0.000 1.096 61 D CA 0.011 54.025 54.000 0.024 0.000 0.844 61 D CB 0.194 41.014 40.800 0.033 0.000 0.925 61 D HN -0.200 nan 8.370 nan 0.000 0.513 62 K N -1.046 119.357 120.400 0.004 0.000 3.446 62 K HA -0.129 4.191 4.320 0.000 0.000 0.312 62 K C -0.318 176.271 176.600 -0.018 0.000 1.329 62 K CA 0.466 56.745 56.287 -0.013 0.000 0.935 62 K CB -2.746 29.769 32.500 0.025 0.000 1.281 62 K HN 0.304 nan 8.250 nan 0.000 0.457 63 S N -0.281 115.422 115.700 0.005 0.000 2.672 63 S HA 0.584 5.054 4.470 0.000 0.000 0.276 63 S C -0.073 174.512 174.600 -0.024 0.000 1.207 63 S CA -0.594 57.644 58.200 0.063 0.000 1.002 63 S CB 0.732 64.006 63.200 0.123 0.000 0.998 63 S HN 0.187 nan 8.310 nan 0.000 0.542 64 Y N 1.255 121.670 120.300 0.190 0.000 2.328 64 Y HA 0.310 4.860 4.550 0.000 0.000 0.337 64 Y C 0.308 176.205 175.900 -0.005 0.000 1.008 64 Y CA -0.728 57.444 58.100 0.120 0.000 1.129 64 Y CB 0.842 39.396 38.460 0.156 0.000 1.185 64 Y HN 0.513 nan 8.280 nan 0.000 0.476 65 N N 2.734 121.515 118.700 0.136 0.000 2.439 65 N HA 0.222 4.962 4.740 0.000 0.000 0.243 65 N C -1.280 174.153 175.510 -0.127 0.000 1.088 65 N CA -0.104 52.942 53.050 -0.006 0.000 0.940 65 N CB 0.778 39.270 38.487 0.007 0.000 1.180 65 N HN 0.272 nan 8.380 nan 0.000 0.505 66 V N 2.654 122.362 119.914 -0.343 0.000 2.368 66 V HA 0.284 4.404 4.120 0.000 0.000 0.266 66 V C 0.225 176.106 176.094 -0.355 0.000 1.045 66 V CA -0.354 61.594 62.300 -0.586 0.000 0.899 66 V CB 0.828 31.977 31.823 -1.125 0.000 1.006 66 V HN 0.503 nan 8.190 nan 0.000 0.470 67 T N 3.810 118.220 114.554 -0.239 0.000 2.772 67 T HA 0.391 4.742 4.350 0.000 0.000 0.288 67 T C 0.148 174.819 174.700 -0.049 0.000 0.994 67 T CA -0.470 61.574 62.100 -0.094 0.000 0.951 67 T CB 1.130 69.986 68.868 -0.019 0.000 0.933 67 T HN 0.781 nan 8.240 nan 0.000 0.447 68 S N 2.255 117.950 115.700 -0.008 0.000 2.480 68 S HA 0.698 5.168 4.470 0.000 0.000 0.286 68 S C -0.312 174.318 174.600 0.050 0.000 1.180 68 S CA -0.749 57.485 58.200 0.056 0.000 1.075 68 S CB 1.010 64.248 63.200 0.064 0.000 0.996 68 S HN 0.423 nan 8.310 nan 0.000 0.487 69 V N 4.420 124.369 119.914 0.059 0.000 2.444 69 V HA 0.583 4.703 4.120 0.000 0.000 0.294 69 V C -0.283 175.809 176.094 -0.004 0.000 1.022 69 V CA -0.748 61.492 62.300 -0.100 0.000 0.850 69 V CB 0.666 32.428 31.823 -0.101 0.000 0.992 69 V HN 0.969 nan 8.190 nan 0.000 0.426 70 L N 1.781 122.950 121.223 -0.090 0.000 2.371 70 L HA 0.739 5.079 4.340 0.000 0.000 0.262 70 L C -0.938 175.952 176.870 0.034 0.000 1.006 70 L CA -0.761 54.090 54.840 0.019 0.000 0.818 70 L CB 2.212 44.225 42.059 -0.077 0.000 1.354 70 L HN 0.505 nan 8.230 nan 0.000 0.415 71 F N 1.659 121.579 119.950 -0.050 0.000 2.404 71 F HA 0.771 5.298 4.527 0.000 0.000 0.358 71 F C 0.185 175.959 175.800 -0.043 0.000 1.120 71 F CA -0.208 57.763 58.000 -0.048 0.000 1.144 71 F CB 0.639 39.632 39.000 -0.012 0.000 1.133 71 F HN 0.820 nan 8.300 nan 0.000 0.495 72 R N 3.944 124.171 120.500 -0.454 0.000 2.569 72 R HA 0.553 4.893 4.340 0.000 0.000 0.293 72 R C 0.156 176.219 176.300 -0.396 0.000 1.186 72 R CA -0.359 55.500 56.100 -0.402 0.000 0.956 72 R CB 0.340 30.514 30.300 -0.210 0.000 1.196 72 R HN 1.217 nan 8.270 nan 0.000 0.444 73 K N -0.532 119.598 120.400 -0.451 0.000 3.419 73 K HA 0.043 4.363 4.320 0.000 0.000 0.272 73 K C 0.296 176.782 176.600 -0.190 0.000 0.973 73 K CA 2.189 58.314 56.287 -0.270 0.000 0.749 73 K CB -2.640 29.757 32.500 -0.171 0.000 1.403 73 K HN 2.379 nan 8.250 nan 0.000 0.456 74 K N 1.824 122.111 120.400 -0.188 0.000 3.022 74 K HA 0.496 4.816 4.320 0.000 0.000 0.178 74 K C -0.013 176.505 176.600 -0.137 0.000 1.089 74 K CA 0.227 56.292 56.287 -0.370 0.000 0.916 74 K CB 0.222 32.625 32.500 -0.162 0.000 1.159 74 K HN 0.734 nan 8.250 nan 0.000 0.592 75 K N -0.730 119.586 120.400 -0.140 0.000 2.331 75 K HA 0.609 4.929 4.320 0.000 0.000 0.238 75 K C -0.774 175.903 176.600 0.128 0.000 1.058 75 K CA -1.025 55.310 56.287 0.081 0.000 0.871 75 K CB 2.161 34.681 32.500 0.033 0.000 1.292 75 K HN 0.353 nan 8.250 nan 0.000 0.470 76 c N 2.395 121.067 118.600 0.121 0.000 2.227 76 c HA 0.240 4.810 4.570 0.000 0.000 0.333 76 c C -0.638 173.327 174.090 -0.209 0.000 1.145 76 c CA -0.903 55.395 56.329 -0.051 0.000 1.643 76 c CB -1.349 41.116 42.510 -0.076 0.000 2.185 76 c HN 0.518 nan 8.230 nan 0.000 0.497 77 D N 2.370 122.639 120.400 -0.218 0.000 2.316 77 D HA 0.270 4.910 4.640 0.000 0.000 0.245 77 D C -0.470 175.665 176.300 -0.275 0.000 1.171 77 D CA 0.257 54.161 54.000 -0.160 0.000 0.856 77 D CB 0.383 41.115 40.800 -0.113 0.000 1.090 77 D HN 0.494 nan 8.370 nan 0.000 0.476 78 Y N 0.469 120.769 120.300 -0.001 0.000 2.330 78 Y HA 0.508 5.058 4.550 0.000 0.000 0.336 78 Y C 0.658 176.544 175.900 -0.024 0.000 1.036 78 Y CA -0.586 57.508 58.100 -0.008 0.000 1.125 78 Y CB 0.867 39.323 38.460 -0.007 0.000 1.194 78 Y HN 0.453 nan 8.280 nan 0.000 0.469 79 W N 2.857 124.213 121.300 0.092 0.000 2.554 79 W HA 0.807 5.467 4.660 0.000 0.000 0.324 79 W C -1.538 174.990 176.519 0.015 0.000 1.018 79 W CA -1.387 55.979 57.345 0.036 0.000 1.243 79 W CB 0.131 29.584 29.460 -0.012 0.000 1.345 79 W HN 0.876 nan 8.180 nan 0.000 0.441 80 I N 3.299 123.874 120.570 0.009 0.000 2.378 80 I HA 0.881 5.051 4.170 0.000 0.000 0.291 80 I C -0.225 175.874 176.117 -0.031 0.000 0.992 80 I CA -1.909 59.373 61.300 -0.030 0.000 1.154 80 I CB 1.158 39.145 38.000 -0.021 0.000 1.315 80 I HN 0.699 nan 8.210 nan 0.000 0.448 81 R N 3.233 123.675 120.500 -0.096 0.000 2.905 81 R HA 0.867 5.207 4.340 0.000 0.000 0.260 81 R C -1.036 175.189 176.300 -0.126 0.000 1.086 81 R CA -0.821 55.244 56.100 -0.059 0.000 0.978 81 R CB 1.660 31.930 30.300 -0.050 0.000 1.215 81 R HN 0.654 nan 8.270 nan 0.000 0.480 82 T N 1.628 116.183 114.554 0.001 0.000 2.786 82 T HA 0.448 4.798 4.350 0.000 0.000 0.283 82 T C -0.673 174.207 174.700 0.300 0.000 0.992 82 T CA -0.428 61.713 62.100 0.069 0.000 0.954 82 T CB 0.457 69.392 68.868 0.112 0.000 0.934 82 T HN 0.263 nan 8.240 nan 0.000 0.440 83 F N 3.244 123.282 119.950 0.146 0.000 2.385 83 F HA 0.469 4.996 4.527 0.000 0.000 0.360 83 F C 0.777 176.761 175.800 0.307 0.000 1.122 83 F CA -1.238 56.891 58.000 0.215 0.000 1.090 83 F CB 1.247 40.316 39.000 0.116 0.000 1.150 83 F HN 0.297 nan 8.300 nan 0.000 0.472 84 V N 2.502 122.716 119.914 0.500 0.000 2.481 84 V HA 0.507 4.627 4.120 0.000 0.000 0.286 84 V C -2.666 173.700 176.094 0.453 0.000 1.042 84 V CA -2.962 59.576 62.300 0.396 0.000 0.928 84 V CB 1.041 33.011 31.823 0.246 0.000 0.986 84 V HN 0.402 nan 8.190 nan 0.000 0.462 85 P HA 0.213 nan 4.420 nan 0.000 0.264 85 P C 0.510 177.821 177.300 0.018 0.000 1.183 85 P CA 0.924 64.107 63.100 0.138 0.000 0.763 85 P CB 0.478 32.240 31.700 0.103 0.000 0.807 86 G N 1.102 109.819 108.800 -0.140 0.000 2.695 86 G HA2 0.203 4.163 3.960 0.000 0.000 0.213 86 G HA3 0.203 4.163 3.960 0.000 0.000 0.213 86 G C 1.078 175.925 174.900 -0.089 0.000 1.406 86 G CA -0.277 44.768 45.100 -0.092 0.000 1.049 86 G HN 0.365 nan 8.290 nan 0.000 0.573 87 S N -0.014 115.640 115.700 -0.078 0.000 2.353 87 S HA -0.078 4.392 4.470 0.000 0.000 0.222 87 S C 1.061 175.618 174.600 -0.071 0.000 1.035 87 S CA 1.690 59.855 58.200 -0.059 0.000 1.025 87 S CB -0.398 62.772 63.200 -0.051 0.000 0.902 87 S HN 0.710 nan 8.310 nan 0.000 0.440 88 Q N 0.895 120.630 119.800 -0.108 0.000 2.387 88 Q HA 0.532 4.872 4.340 0.000 0.000 0.273 88 Q C -3.249 172.655 176.000 -0.160 0.000 1.089 88 Q CA -2.769 52.973 55.803 -0.101 0.000 0.824 88 Q CB 1.027 29.715 28.738 -0.083 0.000 1.367 88 Q HN 0.018 nan 8.270 nan 0.000 0.443 89 P HA 0.029 nan 4.420 nan 0.000 0.268 89 P C 0.479 177.656 177.300 -0.206 0.000 1.204 89 P CA 1.224 64.282 63.100 -0.070 0.000 0.768 89 P CB 0.675 32.439 31.700 0.107 0.000 0.842 90 G N 1.914 110.341 108.800 -0.622 0.000 2.213 90 G HA2 -0.169 3.791 3.960 0.000 0.000 0.226 90 G HA3 -0.169 3.791 3.960 0.000 0.000 0.226 90 G C -0.099 174.220 174.900 -0.968 0.000 0.992 90 G CA -0.311 44.086 45.100 -1.171 0.000 0.632 90 G HN 0.578 nan 8.290 nan 0.000 0.511 91 E N -0.566 119.090 120.200 -0.907 0.000 2.202 91 E HA 0.728 5.078 4.350 0.000 0.000 0.272 91 E C -0.929 175.071 176.600 -0.999 0.000 0.951 91 E CA -0.620 55.370 56.400 -0.684 0.000 0.813 91 E CB 1.326 30.813 29.700 -0.356 0.000 1.151 91 E HN 0.185 nan 8.360 nan 0.000 0.398 92 F N -0.305 119.579 119.950 -0.110 0.000 2.626 92 F HA 0.363 4.890 4.527 0.000 0.000 0.311 92 F C 0.311 176.102 175.800 -0.016 0.000 1.088 92 F CA -0.849 57.136 58.000 -0.024 0.000 0.949 92 F CB 2.028 41.036 39.000 0.014 0.000 1.322 92 F HN 0.321 nan 8.300 nan 0.000 0.461 93 T N -0.831 113.883 114.554 0.267 0.000 2.926 93 T HA 0.701 5.051 4.350 0.000 0.000 0.289 93 T C -1.299 173.557 174.700 0.261 0.000 1.054 93 T CA -0.855 61.393 62.100 0.246 0.000 1.015 93 T CB 1.768 70.745 68.868 0.182 0.000 1.167 93 T HN 0.539 nan 8.240 nan 0.000 0.526 94 L N 2.241 123.580 121.223 0.193 0.000 2.313 94 L HA 0.594 4.934 4.340 0.000 0.000 0.282 94 L C 0.849 177.792 176.870 0.121 0.000 1.092 94 L CA 0.195 55.054 54.840 0.031 0.000 0.831 94 L CB 0.085 41.843 42.059 -0.502 0.000 1.159 94 L HN 1.018 nan 8.230 nan 0.000 0.442 95 G N 3.325 112.240 108.800 0.191 0.000 2.398 95 G HA2 0.131 4.091 3.960 0.000 0.000 0.246 95 G HA3 0.131 4.091 3.960 0.000 0.000 0.246 95 G C 0.434 175.445 174.900 0.185 0.000 1.289 95 G CA -0.070 45.135 45.100 0.174 0.000 0.869 95 G HN 0.935 nan 8.290 nan 0.000 0.543 96 N N 0.290 119.081 118.700 0.152 0.000 2.758 96 N HA -0.203 4.537 4.740 0.000 0.000 0.248 96 N C 1.182 176.839 175.510 0.246 0.000 1.076 96 N CA 0.807 53.943 53.050 0.144 0.000 0.696 96 N CB -1.233 37.308 38.487 0.090 0.000 0.979 96 N HN 0.612 nan 8.380 nan 0.000 0.550 97 I N -0.123 120.579 120.570 0.220 0.000 2.335 97 I HA -0.247 3.923 4.170 0.000 0.000 0.251 97 I C 1.742 178.014 176.117 0.258 0.000 1.129 97 I CA 1.165 62.610 61.300 0.242 0.000 1.402 97 I CB 0.047 38.120 38.000 0.121 0.000 1.069 97 I HN 0.162 nan 8.210 nan 0.000 0.424 98 K N 0.621 121.113 120.400 0.154 0.000 2.283 98 K HA -0.086 4.234 4.320 0.000 0.000 0.202 98 K C 2.086 178.723 176.600 0.061 0.000 1.048 98 K CA 1.429 57.776 56.287 0.100 0.000 0.948 98 K CB -0.352 32.187 32.500 0.064 0.000 0.742 98 K HN 0.522 nan 8.250 nan 0.000 0.458 99 S N -0.447 115.259 115.700 0.010 0.000 2.522 99 S HA -0.042 4.428 4.470 0.000 0.000 0.227 99 S C 0.478 174.928 174.600 -0.249 0.000 0.986 99 S CA -0.161 57.950 58.200 -0.150 0.000 0.929 99 S CB -0.354 62.688 63.200 -0.262 0.000 0.769 99 S HN 0.125 nan 8.310 nan 0.000 0.529 100 Y N 3.772 124.068 120.300 -0.006 0.000 2.425 100 Y HA 0.465 5.015 4.550 0.000 0.000 0.347 100 Y C -2.343 173.562 175.900 0.009 0.000 0.976 100 Y CA -2.757 55.339 58.100 -0.007 0.000 1.190 100 Y CB 0.525 38.973 38.460 -0.021 0.000 1.136 100 Y HN 0.151 nan 8.280 nan 0.000 0.517 101 P HA 0.184 nan 4.420 nan 0.000 0.276 101 P C 0.845 178.202 177.300 0.095 0.000 1.243 101 P CA 0.615 63.762 63.100 0.079 0.000 0.768 101 P CB 1.486 33.211 31.700 0.042 0.000 0.856 102 G N 2.426 111.279 108.800 0.088 0.000 2.317 102 G HA2 -0.259 3.701 3.960 0.000 0.000 0.227 102 G HA3 -0.259 3.701 3.960 0.000 0.000 0.227 102 G C -0.228 174.737 174.900 0.109 0.000 1.042 102 G CA -0.040 45.114 45.100 0.090 0.000 0.623 102 G HN 0.605 nan 8.290 nan 0.000 0.509 103 L N 3.322 124.622 121.223 0.128 0.000 2.385 103 L HA 0.629 4.969 4.340 0.000 0.000 0.281 103 L C 1.745 178.693 176.870 0.131 0.000 1.106 103 L CA 1.466 56.389 54.840 0.137 0.000 0.856 103 L CB 0.973 43.106 42.059 0.123 0.000 1.186 103 L HN 0.437 nan 8.230 nan 0.000 0.453 104 T N -0.818 113.811 114.554 0.125 0.000 3.034 104 T HA 0.282 4.633 4.350 0.000 0.000 0.248 104 T C 0.712 175.482 174.700 0.117 0.000 1.040 104 T CA 0.139 62.304 62.100 0.108 0.000 1.107 104 T CB 0.081 69.000 68.868 0.085 0.000 0.932 104 T HN 0.470 nan 8.240 nan 0.000 0.474 105 S N 0.429 116.212 115.700 0.138 0.000 2.548 105 S HA 0.771 5.241 4.470 0.000 0.000 0.286 105 S C -1.832 172.906 174.600 0.230 0.000 1.098 105 S CA -0.708 57.581 58.200 0.148 0.000 0.930 105 S CB 2.080 65.338 63.200 0.097 0.000 1.070 105 S HN 0.405 nan 8.310 nan 0.000 0.480 106 F N 2.360 122.331 119.950 0.036 0.000 2.623 106 F HA 0.662 5.189 4.527 0.000 0.000 0.323 106 F C -2.123 173.687 175.800 0.016 0.000 1.158 106 F CA -0.673 57.341 58.000 0.023 0.000 1.030 106 F CB 1.047 40.045 39.000 -0.003 0.000 1.280 106 F HN 0.487 nan 8.300 nan 0.000 0.474 107 L N 6.497 127.534 121.223 -0.309 0.000 2.422 107 L HA 0.887 5.227 4.340 0.000 0.000 0.264 107 L C -1.832 174.844 176.870 -0.324 0.000 0.984 107 L CA -0.677 54.066 54.840 -0.162 0.000 0.819 107 L CB 2.252 44.270 42.059 -0.067 0.000 1.330 107 L HN 0.374 nan 8.230 nan 0.000 0.410 108 V N 4.457 124.255 119.914 -0.192 0.000 2.604 108 V HA 0.703 4.823 4.120 0.000 0.000 0.305 108 V C -0.622 175.366 176.094 -0.176 0.000 1.043 108 V CA -0.674 61.441 62.300 -0.308 0.000 0.888 108 V CB 1.903 33.526 31.823 -0.334 0.000 0.995 108 V HN 0.810 nan 8.190 nan 0.000 0.429 109 R N 3.038 123.413 120.500 -0.208 0.000 2.510 109 R HA 0.599 4.939 4.340 0.000 0.000 0.294 109 R C -1.807 174.374 176.300 -0.198 0.000 1.056 109 R CA -0.490 55.514 56.100 -0.161 0.000 0.918 109 R CB 2.026 32.298 30.300 -0.048 0.000 1.187 109 R HN 0.527 nan 8.270 nan 0.000 0.437 110 V N 5.970 125.703 119.914 -0.302 0.000 2.415 110 V HA 0.017 4.137 4.120 0.000 0.000 0.267 110 V C 1.383 177.355 176.094 -0.203 0.000 1.042 110 V CA -0.052 62.063 62.300 -0.309 0.000 1.000 110 V CB 1.058 32.560 31.823 -0.535 0.000 1.015 110 V HN 0.716 nan 8.190 nan 0.000 0.478 111 V N 3.904 123.727 119.914 -0.151 0.000 2.255 111 V HA -0.001 4.119 4.120 0.000 0.000 0.243 111 V C 0.949 176.940 176.094 -0.171 0.000 1.038 111 V CA 1.717 63.910 62.300 -0.178 0.000 1.008 111 V CB -0.026 31.628 31.823 -0.282 0.000 0.645 111 V HN 0.985 nan 8.190 nan 0.000 0.449 112 S N -1.914 113.699 115.700 -0.145 0.000 2.537 112 S HA 0.630 5.100 4.470 0.000 0.000 0.271 112 S C -0.789 173.771 174.600 -0.067 0.000 1.148 112 S CA -0.226 57.918 58.200 -0.093 0.000 0.868 112 S CB 2.425 65.572 63.200 -0.088 0.000 1.115 112 S HN 0.320 nan 8.310 nan 0.000 0.461 113 T N 0.819 115.292 114.554 -0.134 0.000 2.957 113 T HA 0.475 4.825 4.350 0.000 0.000 0.336 113 T C -0.984 173.435 174.700 -0.468 0.000 1.462 113 T CA -0.393 61.543 62.100 -0.273 0.000 1.073 113 T CB 1.169 69.881 68.868 -0.260 0.000 1.319 113 T HN 0.887 nan 8.240 nan 0.000 0.485 114 N N 2.200 120.590 118.700 -0.517 0.000 2.203 114 N HA 0.128 4.868 4.740 0.000 0.000 0.207 114 N C 0.620 176.110 175.510 -0.033 0.000 1.130 114 N CA -0.013 52.863 53.050 -0.289 0.000 0.861 114 N CB -0.575 37.772 38.487 -0.234 0.000 1.005 114 N HN 0.788 nan 8.380 nan 0.000 0.507 115 Y N -0.340 120.042 120.300 0.138 0.000 3.035 115 Y HA -0.412 4.138 4.550 0.000 0.000 0.474 115 Y C 1.359 177.317 175.900 0.096 0.000 1.222 115 Y CA 1.874 60.118 58.100 0.240 0.000 2.575 115 Y CB -1.998 36.537 38.460 0.124 0.000 0.874 115 Y HN 0.547 nan 8.280 nan 0.000 0.516 116 N N -0.707 118.083 118.700 0.150 0.000 2.325 116 N HA 0.173 4.913 4.740 0.000 0.000 0.182 116 N C 1.128 176.641 175.510 0.005 0.000 1.088 116 N CA 1.223 54.286 53.050 0.021 0.000 0.879 116 N CB 0.188 38.696 38.487 0.035 0.000 0.983 116 N HN 0.676 nan 8.380 nan 0.000 0.471 117 Q N -1.276 118.566 119.800 0.070 0.000 2.546 117 Q HA 0.201 4.541 4.340 0.000 0.000 0.203 117 Q C -0.608 175.594 176.000 0.337 0.000 0.740 117 Q CA 0.150 56.045 55.803 0.153 0.000 0.879 117 Q CB 0.508 29.365 28.738 0.198 0.000 1.265 117 Q HN 0.666 nan 8.270 nan 0.000 0.585 118 H N -1.645 117.620 119.070 0.325 0.000 2.894 118 H HA 0.888 5.444 4.556 0.000 0.000 0.368 118 H C -1.455 173.966 175.328 0.155 0.000 1.181 118 H CA -1.121 55.097 56.048 0.283 0.000 1.146 118 H CB 2.043 31.891 29.762 0.144 0.000 1.839 118 H HN 0.175 nan 8.280 nan 0.000 0.557 119 A N 1.656 124.545 122.820 0.116 0.000 2.577 119 A HA 0.532 4.852 4.320 0.000 0.000 0.297 119 A C -1.392 176.190 177.584 -0.003 0.000 1.060 119 A CA -0.773 51.224 52.037 -0.067 0.000 0.697 119 A CB 1.379 20.092 19.000 -0.478 0.000 1.281 119 A HN 0.689 nan 8.150 nan 0.000 0.402 120 M N 2.125 121.726 119.600 0.001 0.000 2.243 120 M HA 0.564 5.044 4.480 0.000 0.000 0.324 120 M C -1.381 174.906 176.300 -0.021 0.000 1.031 120 M CA -0.586 54.710 55.300 -0.008 0.000 0.949 120 M CB 1.967 34.559 32.600 -0.013 0.000 1.615 120 M HN 0.468 nan 8.290 nan 0.000 0.430 121 V N 4.218 124.130 119.914 -0.004 0.000 2.531 121 V HA 0.436 4.556 4.120 0.000 0.000 0.301 121 V C -1.070 174.981 176.094 -0.071 0.000 1.034 121 V CA -0.766 61.486 62.300 -0.079 0.000 0.865 121 V CB 1.766 33.558 31.823 -0.053 0.000 0.995 121 V HN 0.703 nan 8.190 nan 0.000 0.424 122 F N 5.484 125.276 119.950 -0.264 0.000 2.408 122 F HA 0.746 5.273 4.527 0.000 0.000 0.344 122 F C -0.887 174.669 175.800 -0.406 0.000 1.112 122 F CA -0.440 57.480 58.000 -0.133 0.000 1.096 122 F CB 0.729 39.722 39.000 -0.012 0.000 1.129 122 F HN 0.365 nan 8.300 nan 0.000 0.486 123 F N 5.253 124.794 119.950 -0.682 0.000 2.495 123 F HA 0.521 5.048 4.527 0.000 0.000 0.327 123 F C -0.391 174.867 175.800 -0.904 0.000 1.103 123 F CA -0.868 56.737 58.000 -0.659 0.000 0.949 123 F CB 1.995 40.759 39.000 -0.394 0.000 1.142 123 F HN 0.334 nan 8.300 nan 0.000 0.457 124 K N 3.635 123.719 120.400 -0.526 0.000 2.501 124 K HA 0.576 4.896 4.320 0.000 0.000 0.252 124 K C -1.624 174.807 176.600 -0.283 0.000 0.934 124 K CA -0.820 55.284 56.287 -0.305 0.000 0.797 124 K CB 2.041 34.484 32.500 -0.096 0.000 1.270 124 K HN 0.780 nan 8.250 nan 0.000 0.431 125 K N 0.786 121.134 120.400 -0.088 0.000 2.532 125 K HA 0.456 4.776 4.320 0.000 0.000 0.265 125 K C -1.530 175.153 176.600 0.138 0.000 0.948 125 K CA -1.019 55.283 56.287 0.025 0.000 0.842 125 K CB 2.085 34.650 32.500 0.109 0.000 1.392 125 K HN 0.176 nan 8.250 nan 0.000 0.436 126 V N 1.563 121.563 119.914 0.144 0.000 2.334 126 V HA 0.362 4.483 4.120 0.000 0.000 0.281 126 V C -0.782 175.417 176.094 0.175 0.000 1.016 126 V CA -0.523 61.857 62.300 0.133 0.000 0.832 126 V CB 1.041 32.913 31.823 0.082 0.000 0.999 126 V HN 0.811 nan 8.190 nan 0.000 0.439 127 S N 4.314 120.159 115.700 0.241 0.000 2.605 127 S HA 0.436 4.906 4.470 0.000 0.000 0.308 127 S C 0.010 174.736 174.600 0.210 0.000 1.113 127 S CA -0.484 57.854 58.200 0.230 0.000 1.049 127 S CB 0.873 64.220 63.200 0.245 0.000 1.001 127 S HN 0.763 nan 8.310 nan 0.000 0.480 128 Q N 3.315 123.196 119.800 0.135 0.000 2.453 128 Q HA -0.222 4.118 4.340 0.000 0.000 0.294 128 Q C 0.176 176.221 176.000 0.075 0.000 1.295 128 Q CA 0.957 56.821 55.803 0.101 0.000 0.853 128 Q CB -2.222 26.581 28.738 0.108 0.000 1.193 128 Q HN 0.977 nan 8.270 nan 0.000 0.461 129 N N -2.034 116.704 118.700 0.062 0.000 2.900 129 N HA -0.208 4.532 4.740 0.000 0.000 0.240 129 N C -0.246 175.258 175.510 -0.010 0.000 0.953 129 N CA 1.687 54.754 53.050 0.028 0.000 0.950 129 N CB -0.605 37.894 38.487 0.020 0.000 1.102 129 N HN 0.522 nan 8.380 nan 0.000 0.593 130 R N 1.409 121.893 120.500 -0.025 0.000 2.312 130 R HA 0.313 4.653 4.340 0.000 0.000 0.311 130 R C 0.192 176.306 176.300 -0.310 0.000 1.004 130 R CA -0.402 55.575 56.100 -0.204 0.000 0.902 130 R CB 1.518 31.641 30.300 -0.295 0.000 1.073 130 R HN 0.159 nan 8.270 nan 0.000 0.457 131 E N 3.336 123.352 120.200 -0.307 0.000 2.152 131 E HA 0.119 4.469 4.350 0.000 0.000 0.285 131 E C -1.163 175.260 176.600 -0.295 0.000 1.043 131 E CA -0.302 55.987 56.400 -0.185 0.000 0.839 131 E CB 0.534 30.195 29.700 -0.065 0.000 1.069 131 E HN 0.389 nan 8.360 nan 0.000 0.399 132 Y N 3.775 124.110 120.300 0.058 0.000 2.487 132 Y HA 0.468 5.018 4.550 0.000 0.000 0.337 132 Y C -0.185 175.762 175.900 0.078 0.000 1.076 132 Y CA -0.945 57.174 58.100 0.032 0.000 1.115 132 Y CB 1.143 39.582 38.460 -0.035 0.000 1.235 132 Y HN 0.431 nan 8.280 nan 0.000 0.468 133 F N -0.248 119.735 119.950 0.053 0.000 2.613 133 F HA 0.847 5.374 4.527 0.000 0.000 0.314 133 F C -1.482 174.260 175.800 -0.096 0.000 1.075 133 F CA -1.446 56.482 58.000 -0.120 0.000 0.945 133 F CB 2.095 41.054 39.000 -0.067 0.000 1.310 133 F HN 0.373 nan 8.300 nan 0.000 0.467 134 K N 2.468 122.792 120.400 -0.128 0.000 2.542 134 K HA 0.695 5.015 4.320 0.000 0.000 0.259 134 K C -2.376 174.313 176.600 0.148 0.000 0.932 134 K CA -0.699 55.559 56.287 -0.048 0.000 0.820 134 K CB 2.297 34.769 32.500 -0.046 0.000 1.345 134 K HN 0.762 nan 8.250 nan 0.000 0.432 135 I N 2.176 122.911 120.570 0.274 0.000 2.436 135 I HA 0.296 4.466 4.170 0.000 0.000 0.289 135 I C -0.496 175.863 176.117 0.403 0.000 1.010 135 I CA -0.374 61.185 61.300 0.431 0.000 1.098 135 I CB 2.113 40.451 38.000 0.563 0.000 1.266 135 I HN 0.445 nan 8.210 nan 0.000 0.434 136 T N 6.537 121.240 114.554 0.248 0.000 2.794 136 T HA 0.529 4.880 4.350 0.000 0.000 0.280 136 T C -0.623 173.871 174.700 -0.343 0.000 0.987 136 T CA -0.390 61.652 62.100 -0.096 0.000 0.993 136 T CB 1.335 70.044 68.868 -0.264 0.000 0.939 136 T HN 0.321 nan 8.240 nan 0.000 0.449 137 L N 4.766 125.610 121.223 -0.631 0.000 2.255 137 L HA 0.480 4.820 4.340 0.000 0.000 0.289 137 L C -1.406 175.248 176.870 -0.360 0.000 1.046 137 L CA -0.470 54.004 54.840 -0.610 0.000 0.816 137 L CB -0.258 41.154 42.059 -1.079 0.000 1.197 137 L HN 0.513 nan 8.230 nan 0.000 0.427 138 Y N 3.139 123.370 120.300 -0.115 0.000 2.352 138 Y HA 0.734 5.284 4.550 0.000 0.000 0.326 138 Y C 0.887 176.908 175.900 0.202 0.000 1.166 138 Y CA -0.638 57.449 58.100 -0.022 0.000 1.182 138 Y CB 1.989 40.215 38.460 -0.391 0.000 1.216 138 Y HN 0.669 nan 8.280 nan 0.000 0.474 139 G N 2.331 111.489 108.800 0.596 0.000 2.701 139 G HA2 0.352 4.312 3.960 0.000 0.000 0.300 139 G HA3 0.352 4.312 3.960 0.000 0.000 0.300 139 G C 0.077 175.271 174.900 0.490 0.000 1.410 139 G CA -0.767 44.641 45.100 0.513 0.000 1.014 139 G HN 0.447 nan 8.290 nan 0.000 0.509 140 R N 0.083 120.746 120.500 0.272 0.000 2.092 140 R HA -0.005 4.335 4.340 0.000 0.000 0.231 140 R C 1.691 178.110 176.300 0.197 0.000 1.119 140 R CA 1.373 57.474 56.100 0.002 0.000 0.970 140 R CB -0.519 29.674 30.300 -0.179 0.000 0.864 140 R HN 0.702 nan 8.270 nan 0.000 0.440 141 T N -1.792 112.866 114.554 0.173 0.000 2.923 141 T HA 0.296 4.646 4.350 0.000 0.000 0.281 141 T C 0.783 175.466 174.700 -0.029 0.000 0.995 141 T CA -0.803 61.341 62.100 0.072 0.000 0.985 141 T CB 1.743 70.617 68.868 0.011 0.000 1.114 141 T HN -0.073 nan 8.240 nan 0.000 0.548 142 K N 0.406 120.609 120.400 -0.328 0.000 2.525 142 K HA 0.284 4.604 4.320 0.000 0.000 0.192 142 K C 0.789 177.312 176.600 -0.127 0.000 1.029 142 K CA 0.496 56.548 56.287 -0.390 0.000 1.029 142 K CB -0.197 31.971 32.500 -0.552 0.000 0.814 142 K HN 0.853 nan 8.250 nan 0.000 0.503 143 E N 1.075 121.242 120.200 -0.055 0.000 2.356 143 E HA 0.614 4.964 4.350 0.000 0.000 0.275 143 E C -1.228 175.389 176.600 0.028 0.000 0.904 143 E CA -0.711 55.682 56.400 -0.012 0.000 0.757 143 E CB 1.582 31.264 29.700 -0.030 0.000 1.232 143 E HN 0.059 nan 8.360 nan 0.000 0.442 144 L N 0.415 121.659 121.223 0.036 0.000 2.283 144 L HA 0.781 5.121 4.340 0.000 0.000 0.259 144 L C 0.972 177.854 176.870 0.021 0.000 1.027 144 L CA -1.074 53.797 54.840 0.052 0.000 0.828 144 L CB 2.684 44.791 42.059 0.081 0.000 1.380 144 L HN 0.877 nan 8.230 nan 0.000 0.425 145 T N -2.935 111.632 114.554 0.023 0.000 2.813 145 T HA 0.095 4.445 4.350 0.000 0.000 0.297 145 T C 0.979 175.675 174.700 -0.007 0.000 1.036 145 T CA -0.449 61.654 62.100 0.005 0.000 1.044 145 T CB 1.098 69.971 68.868 0.009 0.000 0.993 145 T HN 0.525 nan 8.240 nan 0.000 0.535 146 S N 0.255 115.944 115.700 -0.017 0.000 2.402 146 S HA -0.087 4.383 4.470 0.000 0.000 0.229 146 S C 2.027 176.628 174.600 0.001 0.000 1.021 146 S CA 0.564 58.749 58.200 -0.024 0.000 0.974 146 S CB -0.389 62.794 63.200 -0.029 0.000 0.800 146 S HN 0.737 nan 8.310 nan 0.000 0.484 147 E N 1.146 121.347 120.200 0.001 0.000 2.070 147 E HA -0.195 4.155 4.350 0.000 0.000 0.197 147 E C 2.524 179.125 176.600 0.002 0.000 1.004 147 E CA 1.676 58.078 56.400 0.003 0.000 0.805 147 E CB -0.652 29.043 29.700 -0.007 0.000 0.744 147 E HN 0.540 nan 8.360 nan 0.000 0.451 148 L N 1.265 122.480 121.223 -0.014 0.000 2.027 148 L HA -0.096 4.244 4.340 0.000 0.000 0.206 148 L C 2.436 179.361 176.870 0.092 0.000 1.074 148 L CA 2.204 57.026 54.840 -0.031 0.000 0.745 148 L CB -1.287 40.739 42.059 -0.055 0.000 0.898 148 L HN 0.073 nan 8.230 nan 0.000 0.433 149 K N 0.055 120.529 120.400 0.122 0.000 2.148 149 K HA -0.072 4.248 4.320 0.000 0.000 0.204 149 K C 2.409 179.200 176.600 0.320 0.000 1.050 149 K CA 1.353 57.802 56.287 0.270 0.000 0.942 149 K CB -0.237 32.313 32.500 0.083 0.000 0.724 149 K HN 0.761 nan 8.250 nan 0.000 0.446 150 E N 1.380 121.679 120.200 0.166 0.000 2.072 150 E HA -0.202 4.148 4.350 0.000 0.000 0.191 150 E C 1.837 178.530 176.600 0.154 0.000 0.985 150 E CA 1.537 58.022 56.400 0.141 0.000 0.801 150 E CB -1.601 28.142 29.700 0.072 0.000 0.750 150 E HN 0.617 nan 8.360 nan 0.000 0.452 151 N N -0.394 118.390 118.700 0.141 0.000 2.223 151 N HA -0.048 4.692 4.740 0.000 0.000 0.185 151 N C 1.866 177.509 175.510 0.222 0.000 1.016 151 N CA 1.406 54.537 53.050 0.135 0.000 0.863 151 N CB -0.652 37.878 38.487 0.071 0.000 0.983 151 N HN 0.577 nan 8.380 nan 0.000 0.429 152 F N 0.553 120.585 119.950 0.137 0.000 2.113 152 F HA 0.057 4.584 4.527 0.000 0.000 0.297 152 F C 2.150 178.078 175.800 0.213 0.000 1.103 152 F CA 1.196 59.308 58.000 0.187 0.000 1.248 152 F CB -0.024 39.082 39.000 0.177 0.000 0.999 152 F HN 0.218 nan 8.300 nan 0.000 0.475 153 I N 0.411 121.027 120.570 0.077 0.000 2.226 153 I HA -0.299 3.871 4.170 0.000 0.000 0.245 153 I C 2.638 178.729 176.117 -0.044 0.000 1.100 153 I CA 1.602 62.879 61.300 -0.038 0.000 1.374 153 I CB -0.542 37.554 38.000 0.161 0.000 1.057 153 I HN 0.141 nan 8.210 nan 0.000 0.413 154 R N 0.748 121.275 120.500 0.044 0.000 2.081 154 R HA -0.242 4.098 4.340 0.000 0.000 0.235 154 R C 2.408 178.736 176.300 0.047 0.000 1.131 154 R CA 1.820 57.948 56.100 0.046 0.000 0.960 154 R CB -0.456 29.890 30.300 0.076 0.000 0.856 154 R HN 0.246 nan 8.270 nan 0.000 0.436 155 F N 1.023 120.931 119.950 -0.069 0.000 2.186 155 F HA -0.087 4.440 4.527 0.000 0.000 0.299 155 F C 2.113 177.848 175.800 -0.109 0.000 1.090 155 F CA 1.662 59.619 58.000 -0.071 0.000 1.307 155 F CB -0.329 38.655 39.000 -0.027 0.000 1.019 155 F HN -0.013 nan 8.300 nan 0.000 0.489 156 S N 0.401 115.942 115.700 -0.266 0.000 2.368 156 S HA -0.187 4.284 4.470 0.000 0.000 0.225 156 S C 1.950 176.415 174.600 -0.226 0.000 1.030 156 S CA 1.399 59.401 58.200 -0.329 0.000 0.999 156 S CB -0.304 62.630 63.200 -0.443 0.000 0.844 156 S HN 0.383 nan 8.310 nan 0.000 0.459 157 K N 1.397 121.699 120.400 -0.163 0.000 2.148 157 K HA -0.054 4.266 4.320 0.000 0.000 0.204 157 K C 2.483 179.005 176.600 -0.129 0.000 1.050 157 K CA 1.422 57.646 56.287 -0.105 0.000 0.942 157 K CB -0.292 32.173 32.500 -0.058 0.000 0.724 157 K HN 0.492 nan 8.250 nan 0.000 0.446 158 S N 1.024 116.617 115.700 -0.178 0.000 2.447 158 S HA -0.062 4.409 4.470 0.000 0.000 0.233 158 S C 1.711 176.154 174.600 -0.262 0.000 1.006 158 S CA 0.734 58.819 58.200 -0.192 0.000 0.957 158 S CB -0.299 62.797 63.200 -0.174 0.000 0.773 158 S HN 0.222 nan 8.310 nan 0.000 0.507 159 L N 0.871 121.890 121.223 -0.340 0.000 2.611 159 L HA 0.371 4.711 4.340 0.000 0.000 0.229 159 L C 1.677 178.434 176.870 -0.188 0.000 1.137 159 L CA 0.296 54.935 54.840 -0.334 0.000 0.901 159 L CB -0.461 41.355 42.059 -0.405 0.000 1.098 159 L HN 0.598 nan 8.230 nan 0.000 0.456 160 G N 0.516 109.246 108.800 -0.117 0.000 2.141 160 G HA2 -0.235 3.725 3.960 0.000 0.000 0.231 160 G HA3 -0.235 3.725 3.960 0.000 0.000 0.231 160 G C 0.000 174.896 174.900 -0.007 0.000 0.984 160 G CA -0.456 44.610 45.100 -0.056 0.000 0.660 160 G HN 0.198 nan 8.290 nan 0.000 0.525 161 L N 2.356 123.579 121.223 0.001 0.000 2.264 161 L HA 0.458 4.798 4.340 0.000 0.000 0.289 161 L C -1.262 175.606 176.870 -0.003 0.000 1.044 161 L CA -2.124 52.710 54.840 -0.010 0.000 0.807 161 L CB 1.357 43.419 42.059 0.004 0.000 1.192 161 L HN -0.000 nan 8.230 nan 0.000 0.425 162 P HA 0.177 nan 4.420 nan 0.000 0.279 162 P C 0.519 177.868 177.300 0.083 0.000 1.282 162 P CA -0.249 62.888 63.100 0.062 0.000 0.788 162 P CB 0.667 32.421 31.700 0.090 0.000 1.139 163 E N 0.839 121.079 120.200 0.066 0.000 2.110 163 E HA -0.228 4.123 4.350 0.000 0.000 0.193 163 E C 1.396 178.034 176.600 0.063 0.000 0.988 163 E CA 1.839 58.279 56.400 0.066 0.000 0.804 163 E CB -1.470 28.269 29.700 0.064 0.000 0.745 163 E HN 0.698 nan 8.360 nan 0.000 0.458 164 N N -0.247 118.483 118.700 0.049 0.000 2.512 164 N HA -0.133 4.607 4.740 0.000 0.000 0.183 164 N C 0.933 176.371 175.510 -0.119 0.000 1.073 164 N CA 1.037 54.073 53.050 -0.023 0.000 0.911 164 N CB -0.365 38.092 38.487 -0.050 0.000 0.964 164 N HN 0.594 nan 8.380 nan 0.000 0.447 165 H N -0.074 118.985 119.070 -0.019 0.000 2.517 165 H HA 0.358 4.914 4.556 0.000 0.000 0.282 165 H C -0.123 175.169 175.328 -0.061 0.000 1.023 165 H CA -0.083 55.938 56.048 -0.045 0.000 1.169 165 H CB 0.847 30.573 29.762 -0.060 0.000 1.454 165 H HN 0.188 nan 8.280 nan 0.000 0.556 166 I N 2.038 122.624 120.570 0.027 0.000 2.410 166 I HA 0.175 4.345 4.170 0.000 0.000 0.286 166 I C -0.158 175.919 176.117 -0.066 0.000 1.009 166 I CA -0.906 60.370 61.300 -0.039 0.000 1.111 166 I CB 2.007 39.976 38.000 -0.053 0.000 1.262 166 I HN -0.197 nan 8.210 nan 0.000 0.443 167 V N 2.766 122.591 119.914 -0.148 0.000 2.960 167 V HA 0.638 4.758 4.120 0.000 0.000 0.315 167 V C -1.234 174.651 176.094 -0.348 0.000 1.087 167 V CA -0.691 61.540 62.300 -0.116 0.000 0.982 167 V CB 2.239 34.051 31.823 -0.019 0.000 1.039 167 V HN 0.479 nan 8.190 nan 0.000 0.437 168 F N 2.318 122.323 119.950 0.092 0.000 2.552 168 F HA 0.606 5.134 4.527 0.000 0.000 0.369 168 F C -2.299 173.528 175.800 0.046 0.000 1.112 168 F CA -1.973 56.064 58.000 0.063 0.000 1.129 168 F CB 1.473 40.510 39.000 0.062 0.000 1.360 168 F HN 0.365 nan 8.300 nan 0.000 0.473 169 P HA -0.038 nan 4.420 nan 0.000 0.261 169 P C -0.384 176.990 177.300 0.123 0.000 1.173 169 P CA -0.090 63.087 63.100 0.127 0.000 0.760 169 P CB 0.406 32.170 31.700 0.107 0.000 0.783 170 V N 2.555 122.533 119.914 0.107 0.000 2.521 170 V HA 0.269 4.389 4.120 0.000 0.000 0.286 170 V C -2.284 173.848 176.094 0.064 0.000 1.034 170 V CA -2.172 60.176 62.300 0.080 0.000 1.045 170 V CB -0.159 31.706 31.823 0.070 0.000 0.974 170 V HN 0.388 nan 8.190 nan 0.000 0.480 171 P HA 0.340 nan 4.420 nan 0.000 0.266 171 P C -0.191 177.111 177.300 0.003 0.000 1.195 171 P CA 0.311 63.409 63.100 -0.003 0.000 0.768 171 P CB 0.348 32.023 31.700 -0.042 0.000 0.838 172 I N -1.301 119.269 120.570 -0.001 0.000 3.191 172 I HA 0.507 4.678 4.170 0.000 0.000 0.313 172 I C -0.268 175.825 176.117 -0.040 0.000 1.193 172 I CA -0.816 60.478 61.300 -0.009 0.000 0.968 172 I CB 2.592 40.610 38.000 0.030 0.000 1.262 172 I HN 0.008 nan 8.210 nan 0.000 0.456 173 D N 0.704 121.060 120.400 -0.073 0.000 2.417 173 D HA 0.095 4.735 4.640 0.000 0.000 0.207 173 D C -0.085 176.149 176.300 -0.110 0.000 1.075 173 D CA 0.490 54.444 54.000 -0.077 0.000 0.851 173 D CB 0.621 41.375 40.800 -0.076 0.000 0.976 173 D HN 0.532 nan 8.370 nan 0.000 0.505 174 Q N -0.442 119.228 119.800 -0.217 0.000 2.288 174 Q HA 0.235 4.576 4.340 0.000 0.000 0.254 174 Q C 0.963 176.853 176.000 -0.183 0.000 0.932 174 Q CA -0.111 55.478 55.803 -0.355 0.000 0.902 174 Q CB 1.386 29.536 28.738 -0.980 0.000 1.203 174 Q HN 0.103 nan 8.270 nan 0.000 0.415 175 c N 0.224 118.764 118.600 -0.100 0.000 5.885 175 c HA -0.304 4.266 4.570 0.000 0.000 0.328 175 c C 1.720 175.834 174.090 0.040 0.000 2.431 175 c CA 1.051 57.374 56.329 -0.010 0.000 2.195 175 c CB -2.369 40.131 42.510 -0.016 0.000 3.233 175 c HN 1.012 nan 8.230 nan 0.000 0.262 176 I N 0.594 121.208 120.570 0.074 0.000 3.444 176 I HA 0.179 4.349 4.170 0.000 0.000 0.287 176 I C 0.267 176.500 176.117 0.193 0.000 1.302 176 I CA 0.983 62.374 61.300 0.152 0.000 1.368 176 I CB -0.474 37.691 38.000 0.274 0.000 1.048 176 I HN 0.437 nan 8.210 nan 0.000 0.487 177 D N 0.000 120.481 120.400 0.135 0.000 6.856 177 D HA 0.000 4.640 4.640 0.000 0.000 0.175 177 D CA 0.000 54.076 54.000 0.127 0.000 0.868 177 D CB 0.000 40.850 40.800 0.084 0.000 0.688 177 D HN 0.000 nan 8.370 nan 0.000 0.683