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 1kts_1_B DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK ETXXGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF GE 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.151 176.117 0.056 0.000 1.063 16 I CA 0.000 61.333 61.300 0.055 0.000 1.566 16 I CB 0.000 38.018 38.000 0.031 0.000 1.214 17 V N 6.272 126.225 119.914 0.066 0.000 2.383 17 V HA 0.414 4.470 4.120 -0.107 0.000 0.275 17 V C 0.834 176.968 176.094 0.067 0.000 1.036 17 V CA -0.153 62.183 62.300 0.061 0.000 0.889 17 V CB 1.114 32.974 31.823 0.060 0.000 0.985 17 V HN 0.859 nan 8.190 nan 0.000 0.459 18 E N 2.067 122.299 120.200 0.054 0.000 2.694 18 E HA -0.168 4.117 4.350 -0.107 0.000 0.272 18 E C 0.602 177.238 176.600 0.060 0.000 1.040 18 E CA 0.954 57.386 56.400 0.054 0.000 0.809 18 E CB -1.098 28.638 29.700 0.062 0.000 1.389 18 E HN 0.975 nan 8.360 nan 0.000 0.413 19 G N -0.106 108.724 108.800 0.050 0.000 2.641 19 G HA2 0.687 4.582 3.960 -0.107 0.000 0.239 19 G HA3 0.687 4.582 3.960 -0.107 0.000 0.239 19 G C -0.028 174.888 174.900 0.026 0.000 1.402 19 G CA 0.434 45.559 45.100 0.042 0.000 1.046 19 G HN 0.385 nan 8.290 nan 0.000 0.565 20 S N -1.494 114.213 115.700 0.011 0.000 2.607 20 S HA 0.454 4.860 4.470 -0.107 0.000 0.273 20 S C -1.808 172.788 174.600 -0.007 0.000 1.148 20 S CA -0.829 57.375 58.200 0.007 0.000 0.833 20 S CB 2.030 65.237 63.200 0.012 0.000 1.130 20 S HN 0.323 nan 8.310 nan 0.000 0.470 21 D N 1.755 122.156 120.400 0.002 0.000 2.401 21 D HA 0.523 5.099 4.640 -0.107 0.000 0.254 21 D C 0.525 176.840 176.300 0.024 0.000 1.192 21 D CA 0.516 54.520 54.000 0.006 0.000 0.885 21 D CB 0.961 41.780 40.800 0.030 0.000 1.147 21 D HN 0.860 nan 8.370 nan 0.000 0.478 22 A N 3.626 126.459 122.820 0.022 0.000 2.445 22 A HA 0.152 4.408 4.320 -0.107 0.000 0.242 22 A C 0.499 178.168 177.584 0.141 0.000 1.075 22 A CA -0.164 51.898 52.037 0.041 0.000 0.777 22 A CB 0.289 19.283 19.000 -0.010 0.000 1.013 22 A HN 0.577 nan 8.150 nan 0.000 0.493 23 E N 0.550 120.755 120.200 0.008 0.000 2.319 23 E HA 0.368 4.653 4.350 -0.107 0.000 0.268 23 E C -0.733 175.788 176.600 -0.132 0.000 1.050 23 E CA -0.582 55.788 56.400 -0.049 0.000 0.878 23 E CB 0.851 30.513 29.700 -0.064 0.000 1.066 23 E HN 0.533 nan 8.360 nan 0.000 0.406 24 I N 1.576 122.009 120.570 -0.227 0.000 2.752 24 I HA 0.006 4.112 4.170 -0.107 0.000 0.287 24 I C 1.536 177.586 176.117 -0.112 0.000 1.188 24 I CA 1.214 62.370 61.300 -0.240 0.000 1.427 24 I CB 0.023 37.918 38.000 -0.175 0.000 1.365 24 I HN 0.828 nan 8.210 nan 0.000 0.585 25 G N 4.721 113.484 108.800 -0.062 0.000 2.180 25 G HA2 -0.371 3.525 3.960 -0.107 0.000 0.263 25 G HA3 -0.371 3.525 3.960 -0.107 0.000 0.263 25 G C 1.011 175.736 174.900 -0.292 0.000 0.989 25 G CA 0.708 45.713 45.100 -0.158 0.000 0.692 25 G HN 0.709 nan 8.290 nan 0.000 0.526 26 M N -0.159 119.273 119.600 -0.280 0.000 2.394 26 M HA 0.213 4.629 4.480 -0.107 0.000 0.264 26 M C 1.333 177.264 176.300 -0.616 0.000 1.073 26 M CA 1.855 56.939 55.300 -0.359 0.000 1.111 26 M CB 0.272 32.723 32.600 -0.249 0.000 1.401 26 M HN 0.344 nan 8.290 nan 0.000 0.448 27 S N 0.510 115.807 115.700 -0.672 0.000 2.359 27 S HA 0.333 4.739 4.470 -0.107 0.000 0.148 27 S C -2.022 171.974 174.600 -1.006 0.000 1.610 27 S CA -1.165 56.402 58.200 -1.055 0.000 1.274 27 S CB 0.633 63.444 63.200 -0.649 0.000 1.380 27 S HN 0.224 nan 8.310 nan 0.000 0.380 28 P HA 0.034 nan 4.420 nan 0.000 0.234 28 P C 0.566 177.679 177.300 -0.312 0.000 1.167 28 P CA 0.411 63.197 63.100 -0.524 0.000 0.763 28 P CB -0.334 31.141 31.700 -0.375 0.000 0.835 29 W N -1.186 120.088 121.300 -0.043 0.000 3.278 29 W HA 0.456 5.057 4.660 -0.098 0.000 0.308 29 W C 0.545 177.077 176.519 0.022 0.000 1.253 29 W CA -0.693 56.639 57.345 -0.022 0.000 1.759 29 W CB -1.267 28.170 29.460 -0.038 0.000 1.093 29 W HN -0.178 nan 8.180 nan 0.000 0.648 30 Q N 2.245 122.021 119.800 -0.041 0.000 2.311 30 Q HA 0.320 4.596 4.340 -0.107 0.000 0.272 30 Q C -0.681 175.439 176.000 0.200 0.000 1.012 30 Q CA 0.226 56.059 55.803 0.050 0.000 0.891 30 Q CB 0.960 29.602 28.738 -0.160 0.000 1.201 30 Q HN 0.123 nan 8.270 nan 0.000 0.391 31 V N 5.225 125.298 119.914 0.264 0.000 2.864 31 V HA 0.510 4.566 4.120 -0.107 0.000 0.314 31 V C -0.454 175.888 176.094 0.413 0.000 1.073 31 V CA -0.931 61.550 62.300 0.302 0.000 0.956 31 V CB 2.028 33.991 31.823 0.234 0.000 1.023 31 V HN 0.930 nan 8.190 nan 0.000 0.435 32 M N 4.202 124.009 119.600 0.345 0.000 2.181 32 M HA 0.568 4.984 4.480 -0.107 0.000 0.323 32 M C -1.729 174.700 176.300 0.216 0.000 1.004 32 M CA -0.869 54.614 55.300 0.305 0.000 0.941 32 M CB 1.445 34.033 32.600 -0.019 0.000 1.579 32 M HN 0.606 nan 8.290 nan 0.000 0.427 33 L N 6.148 127.506 121.223 0.224 0.000 2.313 33 L HA 0.452 4.728 4.340 -0.107 0.000 0.282 33 L C -1.861 175.145 176.870 0.226 0.000 1.092 33 L CA 0.461 55.413 54.840 0.186 0.000 0.831 33 L CB 0.491 42.635 42.059 0.141 0.000 1.159 33 L HN 0.678 nan 8.230 nan 0.000 0.442 34 F N 5.358 125.322 119.950 0.023 0.000 2.493 34 F HA 0.533 5.008 4.527 -0.087 0.000 0.329 34 F C 0.443 176.243 175.800 -0.001 0.000 1.126 34 F CA -0.713 57.287 58.000 -0.001 0.000 0.937 34 F CB 1.013 39.999 39.000 -0.023 0.000 1.146 34 F HN 0.580 nan 8.300 nan 0.000 0.442 35 R N 1.947 122.121 120.500 -0.543 0.000 2.811 35 R HA 0.374 4.649 4.340 -0.107 0.000 0.237 35 R C -0.311 175.682 176.300 -0.511 0.000 1.231 35 R CA -0.465 55.391 56.100 -0.407 0.000 1.070 35 R CB 0.546 30.641 30.300 -0.342 0.000 1.126 35 R HN 0.669 nan 8.270 nan 0.000 0.540 36 S N 2.352 117.975 115.700 -0.128 0.000 2.481 36 S HA 0.137 4.543 4.470 -0.107 0.000 0.282 36 S C -1.997 172.541 174.600 -0.103 0.000 1.243 36 S CA -0.982 57.157 58.200 -0.102 0.000 1.078 36 S CB 0.650 63.815 63.200 -0.059 0.000 0.916 36 S HN 0.372 nan 8.310 nan 0.000 0.495 37 P HA 0.108 nan 4.420 nan 0.000 0.275 37 P C -0.810 176.362 177.300 -0.212 0.000 1.228 37 P CA -0.487 62.544 63.100 -0.115 0.000 0.786 37 P CB 0.504 32.152 31.700 -0.085 0.000 0.927 38 Q N 1.902 121.585 119.800 -0.196 0.000 2.257 38 Q HA 0.058 4.334 4.340 -0.107 0.000 0.273 38 Q C 0.295 176.021 176.000 -0.455 0.000 1.153 38 Q CA 0.785 56.358 55.803 -0.384 0.000 0.922 38 Q CB 0.004 28.791 28.738 0.081 0.000 1.242 38 Q HN 0.509 nan 8.270 nan 0.000 0.409 39 E N 1.518 121.193 120.200 -0.876 0.000 2.407 39 E HA 0.366 4.652 4.350 -0.107 0.000 0.279 39 E C -1.509 174.890 176.600 -0.335 0.000 1.012 39 E CA -1.066 55.097 56.400 -0.394 0.000 0.800 39 E CB 0.701 30.285 29.700 -0.194 0.000 1.276 39 E HN 0.260 nan 8.360 nan 0.000 0.452 40 L N 1.831 123.057 121.223 0.004 0.000 2.416 40 L HA 0.145 4.421 4.340 -0.107 0.000 0.272 40 L C -0.473 176.429 176.870 0.054 0.000 1.161 40 L CA 0.006 54.914 54.840 0.114 0.000 0.845 40 L CB 0.717 42.867 42.059 0.151 0.000 1.119 40 L HN 0.799 nan 8.230 nan 0.000 0.464 41 L N 4.058 125.330 121.223 0.082 0.000 2.433 41 L HA 0.356 4.632 4.340 -0.107 0.000 0.200 41 L C 0.243 177.185 176.870 0.120 0.000 1.059 41 L CA 0.738 55.619 54.840 0.069 0.000 0.835 41 L CB 0.073 42.158 42.059 0.042 0.000 1.076 41 L HN 0.766 nan 8.230 nan 0.000 0.481 42 c N -2.939 115.753 118.600 0.153 0.000 3.253 42 c HA 0.683 5.188 4.570 -0.107 0.000 0.362 42 c C 0.392 174.617 174.090 0.225 0.000 1.487 42 c CA -0.870 55.565 56.329 0.177 0.000 1.179 42 c CB 0.817 43.403 42.510 0.127 0.000 1.660 42 c HN 0.404 nan 8.230 nan 0.000 0.438 43 G N -0.271 108.660 108.800 0.219 0.000 2.531 43 G HA2 0.911 4.807 3.960 -0.107 0.000 0.313 43 G HA3 0.911 4.807 3.960 -0.107 0.000 0.313 43 G C -0.709 174.313 174.900 0.205 0.000 1.238 43 G CA 0.356 45.603 45.100 0.246 0.000 0.994 43 G HN 1.760 nan 8.290 nan 0.000 0.493 44 A N -1.167 121.781 122.820 0.213 0.000 2.483 44 A HA 0.811 5.067 4.320 -0.107 0.000 0.294 44 A C -0.492 177.224 177.584 0.220 0.000 1.077 44 A CA 0.205 52.361 52.037 0.199 0.000 0.633 44 A CB 0.863 19.977 19.000 0.190 0.000 1.318 44 A HN 2.154 nan 8.150 nan 0.000 0.455 45 S N -0.282 115.551 115.700 0.221 0.000 2.549 45 S HA 0.716 5.122 4.470 -0.107 0.000 0.280 45 S C -1.037 173.702 174.600 0.232 0.000 1.109 45 S CA -0.648 57.700 58.200 0.248 0.000 0.905 45 S CB 1.530 64.872 63.200 0.237 0.000 1.081 45 S HN 1.212 nan 8.310 nan 0.000 0.477 46 L N 3.774 125.147 121.223 0.250 0.000 2.260 46 L HA 0.441 4.717 4.340 -0.107 0.000 0.289 46 L C 0.657 177.620 176.870 0.155 0.000 1.057 46 L CA -0.555 54.410 54.840 0.208 0.000 0.811 46 L CB 0.708 42.878 42.059 0.185 0.000 1.184 46 L HN 0.972 nan 8.230 nan 0.000 0.429 47 I N 0.846 121.515 120.570 0.166 0.000 3.526 47 I HA 0.193 4.299 4.170 -0.107 0.000 0.294 47 I C 0.719 176.912 176.117 0.126 0.000 1.229 47 I CA -0.012 61.352 61.300 0.106 0.000 1.408 47 I CB 0.573 38.637 38.000 0.107 0.000 1.127 47 I HN 0.542 nan 8.210 nan 0.000 0.439 48 S N 0.703 116.547 115.700 0.240 0.000 2.719 48 S HA 0.229 4.635 4.470 -0.107 0.000 0.279 48 S C -0.002 174.834 174.600 0.393 0.000 1.182 48 S CA -0.029 58.361 58.200 0.315 0.000 0.824 48 S CB 1.225 64.636 63.200 0.351 0.000 1.173 48 S HN 0.320 nan 8.310 nan 0.000 0.492 49 D N -0.335 120.304 120.400 0.399 0.000 2.363 49 D HA 0.045 4.620 4.640 -0.107 0.000 0.226 49 D C 0.966 177.344 176.300 0.131 0.000 1.020 49 D CA 0.303 54.476 54.000 0.288 0.000 0.892 49 D CB -0.151 40.618 40.800 -0.051 0.000 0.900 49 D HN 0.552 nan 8.370 nan 0.000 0.531 50 R N -1.642 118.918 120.500 0.099 0.000 2.541 50 R HA 0.187 4.463 4.340 -0.107 0.000 0.332 50 R C -0.701 175.374 176.300 -0.374 0.000 0.951 50 R CA -0.335 55.673 56.100 -0.153 0.000 1.136 50 R CB 0.645 30.780 30.300 -0.275 0.000 1.449 50 R HN 0.034 nan 8.270 nan 0.000 0.531 51 W N 0.562 121.930 121.300 0.113 0.000 2.739 51 W HA 0.497 5.093 4.660 -0.107 0.000 0.331 51 W C -0.644 175.946 176.519 0.119 0.000 1.049 51 W CA -0.700 56.711 57.345 0.109 0.000 1.234 51 W CB 1.772 31.280 29.460 0.080 0.000 1.404 51 W HN -0.364 nan 8.180 nan 0.000 0.477 52 V N 4.802 124.926 119.914 0.349 0.000 2.540 52 V HA 0.438 4.494 4.120 -0.107 0.000 0.302 52 V C -0.829 175.439 176.094 0.289 0.000 1.035 52 V CA -1.024 61.438 62.300 0.269 0.000 0.873 52 V CB 1.570 33.514 31.823 0.201 0.000 0.992 52 V HN 0.375 nan 8.190 nan 0.000 0.428 53 L N 4.580 125.953 121.223 0.249 0.000 2.322 53 L HA 0.895 5.171 4.340 -0.107 0.000 0.279 53 L C -0.023 176.967 176.870 0.200 0.000 1.036 53 L CA 0.959 55.940 54.840 0.236 0.000 0.807 53 L CB 1.895 44.080 42.059 0.210 0.000 1.226 53 L HN 0.841 nan 8.230 nan 0.000 0.433 54 T N 2.600 117.260 114.554 0.177 0.000 2.671 54 T HA 0.791 5.077 4.350 -0.107 0.000 0.300 54 T C -1.387 173.344 174.700 0.051 0.000 1.238 54 T CA -0.033 62.135 62.100 0.114 0.000 1.020 54 T CB 1.094 70.017 68.868 0.091 0.000 1.503 54 T HN 0.887 nan 8.240 nan 0.000 0.497 55 A N 0.540 123.317 122.820 -0.072 0.000 2.316 55 A HA 0.729 4.985 4.320 -0.107 0.000 0.284 55 A C 1.482 178.889 177.584 -0.295 0.000 1.115 55 A CA 0.288 52.209 52.037 -0.194 0.000 0.812 55 A CB 0.289 19.056 19.000 -0.390 0.000 1.064 55 A HN 1.191 nan 8.150 nan 0.000 0.489 56 A N 0.929 123.540 122.820 -0.348 0.000 1.972 56 A HA -0.148 4.108 4.320 -0.107 0.000 0.219 56 A C 1.751 179.137 177.584 -0.329 0.000 1.169 56 A CA 1.723 53.473 52.037 -0.478 0.000 0.635 56 A CB -1.070 17.268 19.000 -1.104 0.000 0.810 56 A HN 1.092 nan 8.150 nan 0.000 0.446 57 H N -1.950 117.039 119.070 -0.137 0.000 2.543 57 H HA -0.085 4.406 4.556 -0.107 0.000 0.286 57 H C 1.686 177.042 175.328 0.046 0.000 1.037 57 H CA 1.263 57.356 56.048 0.075 0.000 1.250 57 H CB -0.591 29.269 29.762 0.163 0.000 1.373 57 H HN 0.437 nan 8.280 nan 0.000 0.580 58 c N 1.051 119.521 118.600 -0.216 0.000 2.464 58 c HA 0.211 4.717 4.570 -0.107 0.000 0.278 58 c C 1.441 175.528 174.090 -0.005 0.000 1.375 58 c CA -0.224 56.066 56.329 -0.065 0.000 1.761 58 c CB -0.594 41.844 42.510 -0.120 0.000 1.944 58 c HN 0.335 nan 8.230 nan 0.000 0.509 59 L N 0.557 121.764 121.223 -0.026 0.000 2.358 59 L HA 0.425 4.701 4.340 -0.107 0.000 0.268 59 L C 0.599 177.464 176.870 -0.008 0.000 1.032 59 L CA -0.102 54.731 54.840 -0.011 0.000 0.805 59 L CB 0.995 43.048 42.059 -0.010 0.000 1.253 59 L HN 0.114 nan 8.230 nan 0.000 0.452 60 T N -3.219 111.314 114.554 -0.034 0.000 2.927 60 T HA 0.277 4.563 4.350 -0.107 0.000 0.281 60 T C 0.731 175.408 174.700 -0.037 0.000 0.998 60 T CA -0.762 61.315 62.100 -0.039 0.000 1.019 60 T CB 1.645 70.490 68.868 -0.039 0.000 1.061 60 T HN 0.526 nan 8.240 nan 0.000 0.518 61 E N 1.037 121.208 120.200 -0.048 0.000 2.065 61 E HA -0.183 4.103 4.350 -0.107 0.000 0.201 61 E C 1.592 178.174 176.600 -0.030 0.000 1.016 61 E CA 1.685 58.058 56.400 -0.044 0.000 0.818 61 E CB -0.532 29.129 29.700 -0.064 0.000 0.749 61 E HN 0.710 nan 8.360 nan 0.000 0.453 62 N N 0.244 118.925 118.700 -0.032 0.000 2.627 62 N HA -0.061 4.615 4.740 -0.107 0.000 0.196 62 N C -0.098 175.399 175.510 -0.021 0.000 1.268 62 N CA 0.437 53.473 53.050 -0.024 0.000 0.904 62 N CB 0.198 38.669 38.487 -0.026 0.000 1.016 62 N HN 0.118 nan 8.380 nan 0.000 0.448 63 D N -1.021 119.366 120.400 -0.023 0.000 2.417 63 D HA 0.201 4.776 4.640 -0.107 0.000 0.207 63 D C -0.299 175.986 176.300 -0.024 0.000 1.075 63 D CA 0.295 54.278 54.000 -0.028 0.000 0.851 63 D CB 0.689 41.469 40.800 -0.034 0.000 0.976 63 D HN 0.147 nan 8.370 nan 0.000 0.505 64 L N 0.084 121.304 121.223 -0.005 0.000 2.323 64 L HA 0.579 4.855 4.340 -0.107 0.000 0.265 64 L C -1.066 175.836 176.870 0.053 0.000 1.012 64 L CA -1.078 53.775 54.840 0.020 0.000 0.820 64 L CB 1.978 44.052 42.059 0.025 0.000 1.334 64 L HN -0.265 nan 8.230 nan 0.000 0.427 65 L N 1.242 122.531 121.223 0.109 0.000 2.401 65 L HA 0.639 4.915 4.340 -0.107 0.000 0.266 65 L C -0.748 176.212 176.870 0.151 0.000 0.991 65 L CA -0.441 54.479 54.840 0.133 0.000 0.818 65 L CB 2.375 44.555 42.059 0.201 0.000 1.321 65 L HN 0.230 nan 8.230 nan 0.000 0.413 66 V N 4.187 124.164 119.914 0.106 0.000 2.417 66 V HA 0.547 4.603 4.120 -0.107 0.000 0.291 66 V C -0.241 175.900 176.094 0.079 0.000 1.024 66 V CA -0.640 61.724 62.300 0.107 0.000 0.861 66 V CB 1.687 33.568 31.823 0.097 0.000 0.985 66 V HN 0.615 nan 8.190 nan 0.000 0.436 67 R N 5.855 126.392 120.500 0.063 0.000 2.288 67 R HA 0.641 4.917 4.340 -0.107 0.000 0.326 67 R C -1.063 175.271 176.300 0.056 0.000 0.959 67 R CA -0.345 55.756 56.100 0.001 0.000 0.834 67 R CB 1.429 31.641 30.300 -0.147 0.000 1.157 67 R HN 0.585 nan 8.270 nan 0.000 0.470 68 I N 0.533 121.151 120.570 0.080 0.000 2.562 68 I HA 0.438 4.543 4.170 -0.107 0.000 0.301 68 I C 1.132 177.314 176.117 0.109 0.000 1.003 68 I CA -0.349 61.026 61.300 0.125 0.000 1.127 68 I CB 2.047 40.131 38.000 0.140 0.000 1.304 68 I HN 0.848 nan 8.210 nan 0.000 0.446 69 G N 3.183 112.068 108.800 0.142 0.000 2.175 69 G HA2 -0.209 3.687 3.960 -0.107 0.000 0.244 69 G HA3 -0.209 3.687 3.960 -0.107 0.000 0.244 69 G C 0.208 175.178 174.900 0.116 0.000 0.982 69 G CA -0.437 44.746 45.100 0.138 0.000 0.641 69 G HN 0.567 nan 8.290 nan 0.000 0.527 70 K N -0.950 119.547 120.400 0.162 0.000 2.180 70 K HA 0.543 4.799 4.320 -0.107 0.000 0.251 70 K C 0.766 177.629 176.600 0.438 0.000 1.014 70 K CA 0.202 56.594 56.287 0.174 0.000 0.913 70 K CB 0.924 33.397 32.500 -0.045 0.000 1.008 70 K HN 0.374 nan 8.250 nan 0.000 0.490 71 H N -0.735 118.482 119.070 0.244 0.000 1.933 71 H HA 0.096 4.575 4.556 -0.128 0.000 0.174 71 H C 0.019 175.565 175.328 0.363 0.000 0.918 71 H CA 0.167 56.382 56.048 0.279 0.000 0.958 71 H CB 0.327 30.128 29.762 0.065 0.000 1.056 71 H HN 0.463 nan 8.280 nan 0.000 0.350 72 S N 0.822 116.579 115.700 0.094 0.000 2.564 72 S HA 0.151 4.556 4.470 -0.107 0.000 0.278 72 S C 1.404 175.889 174.600 -0.191 0.000 1.333 72 S CA -0.279 57.897 58.200 -0.040 0.000 1.048 72 S CB 0.950 64.120 63.200 -0.051 0.000 0.900 72 S HN 0.520 nan 8.310 nan 0.000 0.505 73 R N 1.472 121.864 120.500 -0.180 0.000 2.064 73 R HA -0.069 4.207 4.340 -0.107 0.000 0.228 73 R C 2.176 178.267 176.300 -0.348 0.000 1.144 73 R CA 2.223 58.086 56.100 -0.396 0.000 0.932 73 R CB -0.922 29.338 30.300 -0.066 0.000 0.833 73 R HN 0.882 nan 8.270 nan 0.000 0.429 74 T N -1.691 112.763 114.554 -0.167 0.000 3.044 74 T HA 0.148 4.434 4.350 -0.107 0.000 0.255 74 T C 0.686 175.323 174.700 -0.105 0.000 1.073 74 T CA -0.168 61.866 62.100 -0.111 0.000 1.125 74 T CB 0.002 68.847 68.868 -0.038 0.000 0.908 74 T HN 0.060 nan 8.240 nan 0.000 0.480 75 R N 1.264 121.703 120.500 -0.101 0.000 2.442 75 R HA 0.413 4.689 4.340 -0.107 0.000 0.291 75 R C -0.009 176.237 176.300 -0.089 0.000 1.069 75 R CA -0.565 55.493 56.100 -0.071 0.000 1.022 75 R CB 0.062 30.324 30.300 -0.064 0.000 0.976 75 R HN 0.406 nan 8.270 nan 0.000 0.443 76 Y N 2.210 122.425 120.300 -0.142 0.000 2.557 76 Y HA 0.359 4.877 4.550 -0.054 0.000 0.436 76 Y C -0.008 175.820 175.900 -0.120 0.000 1.403 76 Y CA -0.493 57.513 58.100 -0.157 0.000 1.960 76 Y CB 0.646 39.025 38.460 -0.135 0.000 1.785 76 Y HN 0.469 nan 8.280 nan 0.000 0.640 77 R N 0.608 120.657 120.500 -0.751 0.000 2.579 77 R HA 0.207 4.483 4.340 -0.107 0.000 0.260 77 R C -0.633 175.516 176.300 -0.252 0.000 1.103 77 R CA 0.191 56.017 56.100 -0.458 0.000 0.942 77 R CB 0.657 30.885 30.300 -0.121 0.000 1.251 77 R HN 0.978 nan 8.270 nan 0.000 0.450 78 N N 1.370 119.983 118.700 -0.145 0.000 2.955 78 N HA -0.274 4.402 4.740 -0.107 0.000 0.230 78 N C 0.551 176.004 175.510 -0.096 0.000 0.891 78 N CA 1.491 54.493 53.050 -0.080 0.000 1.002 78 N CB -0.710 37.740 38.487 -0.061 0.000 1.063 78 N HN 0.489 nan 8.380 nan 0.000 0.601 79 I N 0.415 120.873 120.570 -0.187 0.000 3.345 79 I HA 0.014 4.120 4.170 -0.107 0.000 0.258 79 I C 1.212 177.264 176.117 -0.108 0.000 1.134 79 I CA 0.056 61.231 61.300 -0.209 0.000 1.457 79 I CB 0.092 37.845 38.000 -0.411 0.000 1.425 79 I HN 0.185 nan 8.210 nan 0.000 0.461 80 E N 2.685 122.783 120.200 -0.170 0.000 2.342 80 E HA 0.380 4.666 4.350 -0.107 0.000 0.257 80 E C -0.827 175.764 176.600 -0.015 0.000 1.150 80 E CA -0.573 55.778 56.400 -0.082 0.000 0.926 80 E CB 1.044 30.660 29.700 -0.140 0.000 1.074 80 E HN 0.094 nan 8.360 nan 0.000 0.449 81 K N 1.123 121.549 120.400 0.043 0.000 2.501 81 K HA 0.445 4.701 4.320 -0.107 0.000 0.252 81 K C -1.009 175.635 176.600 0.073 0.000 0.934 81 K CA -0.586 55.746 56.287 0.075 0.000 0.797 81 K CB 1.907 34.456 32.500 0.082 0.000 1.270 81 K HN 0.467 nan 8.250 nan 0.000 0.431 82 I N 1.837 122.452 120.570 0.076 0.000 2.378 82 I HA 0.272 4.377 4.170 -0.107 0.000 0.291 82 I C -0.297 175.846 176.117 0.044 0.000 0.992 82 I CA -0.477 60.854 61.300 0.051 0.000 1.154 82 I CB 1.922 39.942 38.000 0.033 0.000 1.315 82 I HN 0.480 nan 8.210 nan 0.000 0.448 83 S N 6.439 122.166 115.700 0.046 0.000 2.607 83 S HA 0.687 5.093 4.470 -0.107 0.000 0.303 83 S C -0.377 174.241 174.600 0.029 0.000 1.086 83 S CA -0.832 57.389 58.200 0.034 0.000 0.995 83 S CB 2.017 65.238 63.200 0.036 0.000 1.084 83 S HN 0.450 nan 8.310 nan 0.000 0.507 84 M N 1.868 121.475 119.600 0.011 0.000 2.537 84 M HA 0.477 4.893 4.480 -0.107 0.000 0.324 84 M C -1.055 175.237 176.300 -0.013 0.000 1.187 84 M CA -0.576 54.726 55.300 0.004 0.000 0.993 84 M CB 0.933 33.531 32.600 -0.005 0.000 1.666 84 M HN 0.353 nan 8.290 nan 0.000 0.461 85 L N 1.389 122.602 121.223 -0.016 0.000 2.305 85 L HA 0.237 4.513 4.340 -0.107 0.000 0.281 85 L C 1.133 177.966 176.870 -0.062 0.000 1.085 85 L CA -0.044 54.773 54.840 -0.038 0.000 0.813 85 L CB 0.770 42.812 42.059 -0.027 0.000 1.157 85 L HN 0.872 nan 8.230 nan 0.000 0.436 86 E N 2.202 122.347 120.200 -0.091 0.000 2.099 86 E HA -0.002 4.284 4.350 -0.107 0.000 0.191 86 E C 0.045 176.571 176.600 -0.123 0.000 0.962 86 E CA 0.588 56.930 56.400 -0.096 0.000 0.826 86 E CB 0.683 30.319 29.700 -0.107 0.000 0.788 86 E HN 0.460 nan 8.360 nan 0.000 0.461 87 K N 0.234 120.539 120.400 -0.159 0.000 2.542 87 K HA 0.395 4.651 4.320 -0.107 0.000 0.259 87 K C -1.695 174.716 176.600 -0.315 0.000 0.932 87 K CA -0.327 55.791 56.287 -0.281 0.000 0.820 87 K CB 1.470 33.742 32.500 -0.379 0.000 1.345 87 K HN -0.012 nan 8.250 nan 0.000 0.432 88 I N 4.147 124.496 120.570 -0.368 0.000 2.437 88 I HA 0.396 4.502 4.170 -0.107 0.000 0.298 88 I C -0.896 175.001 176.117 -0.367 0.000 0.984 88 I CA -0.938 60.242 61.300 -0.199 0.000 1.214 88 I CB 1.136 39.088 38.000 -0.081 0.000 1.365 88 I HN 0.573 nan 8.210 nan 0.000 0.469 89 Y N 5.929 126.365 120.300 0.226 0.000 2.329 89 Y HA 0.535 5.020 4.550 -0.108 0.000 0.328 89 Y C -0.220 175.915 175.900 0.392 0.000 0.992 89 Y CA -0.561 57.729 58.100 0.318 0.000 1.151 89 Y CB 1.558 40.256 38.460 0.397 0.000 1.150 89 Y HN 0.290 nan 8.280 nan 0.000 0.450 90 I N 3.021 123.829 120.570 0.397 0.000 2.460 90 I HA 0.206 4.312 4.170 -0.107 0.000 0.298 90 I C 0.070 176.235 176.117 0.079 0.000 0.989 90 I CA -1.110 60.307 61.300 0.196 0.000 1.173 90 I CB 1.092 39.168 38.000 0.127 0.000 1.338 90 I HN 0.599 nan 8.210 nan 0.000 0.456 91 H N 8.360 127.143 119.070 -0.478 0.000 3.157 91 H HA 0.021 4.513 4.556 -0.107 0.000 0.299 91 H C -1.595 173.592 175.328 -0.236 0.000 0.961 91 H CA -1.421 54.111 56.048 -0.859 0.000 1.428 91 H CB 0.990 30.226 29.762 -0.877 0.000 1.459 91 H HN 0.337 nan 8.280 nan 0.000 0.566 92 P HA -0.123 nan 4.420 nan 0.000 0.226 92 P C 0.197 177.615 177.300 0.198 0.000 1.146 92 P CA 1.167 64.396 63.100 0.214 0.000 0.773 92 P CB 0.334 32.155 31.700 0.203 0.000 0.772 93 R N -1.332 119.297 120.500 0.215 0.000 2.659 93 R HA 0.156 4.432 4.340 -0.107 0.000 0.418 93 R C -0.098 176.109 176.300 -0.156 0.000 1.076 93 R CA -0.671 55.407 56.100 -0.036 0.000 1.093 93 R CB -0.133 30.113 30.300 -0.089 0.000 1.400 93 R HN 0.129 nan 8.270 nan 0.000 0.583 94 Y N 1.722 121.921 120.300 -0.168 0.000 2.436 94 Y HA 0.158 4.645 4.550 -0.106 0.000 0.336 94 Y C -0.093 175.760 175.900 -0.079 0.000 1.049 94 Y CA -1.030 56.996 58.100 -0.125 0.000 1.294 94 Y CB 0.402 38.862 38.460 -0.000 0.000 1.179 94 Y HN -0.101 nan 8.280 nan 0.000 0.520 95 N N 8.390 126.871 118.700 -0.364 0.000 2.767 95 N HA 0.030 4.706 4.740 -0.107 0.000 0.238 95 N C -0.163 174.957 175.510 -0.650 0.000 1.083 95 N CA -0.620 52.107 53.050 -0.537 0.000 0.964 95 N CB -0.171 38.123 38.487 -0.323 0.000 1.252 95 N HN 0.853 nan 8.380 nan 0.000 0.512 96 W N 3.327 124.103 121.300 -0.874 0.000 3.310 96 W HA 0.158 4.755 4.660 -0.106 0.000 0.395 96 W C 0.879 177.208 176.519 -0.318 0.000 1.059 96 W CA -0.585 56.390 57.345 -0.616 0.000 1.845 96 W CB -0.828 28.304 29.460 -0.547 0.000 0.908 96 W HN 0.538 nan 8.180 nan 0.000 0.798 97 E N 3.247 123.238 120.200 -0.348 0.000 2.340 97 E HA -0.375 3.911 4.350 -0.107 0.000 0.246 97 E C 1.151 177.591 176.600 -0.267 0.000 1.077 97 E CA 3.163 59.405 56.400 -0.264 0.000 1.060 97 E CB -0.373 29.184 29.700 -0.238 0.000 0.935 97 E HN 0.414 nan 8.360 nan 0.000 0.495 98 N N -0.751 117.792 118.700 -0.262 0.000 2.240 98 N HA 0.072 4.748 4.740 -0.107 0.000 0.240 98 N C 0.084 175.446 175.510 -0.247 0.000 1.277 98 N CA 0.209 53.073 53.050 -0.310 0.000 0.873 98 N CB 0.094 38.444 38.487 -0.227 0.000 1.222 98 N HN 0.390 nan 8.380 nan 0.000 0.507 99 L N 0.100 121.236 121.223 -0.144 0.000 3.717 99 L HA -0.242 4.034 4.340 -0.107 0.000 0.414 99 L C -0.623 176.365 176.870 0.196 0.000 1.228 99 L CA 0.599 55.499 54.840 0.099 0.000 0.918 99 L CB -1.543 40.600 42.059 0.140 0.000 1.865 99 L HN 0.260 nan 8.230 nan 0.000 0.922 100 D N 1.162 121.603 120.400 0.069 0.000 2.390 100 D HA 0.316 4.892 4.640 -0.107 0.000 0.249 100 D C 0.868 177.223 176.300 0.093 0.000 1.144 100 D CA 0.247 54.287 54.000 0.067 0.000 0.880 100 D CB 0.466 41.248 40.800 -0.031 0.000 1.182 100 D HN 0.213 nan 8.370 nan 0.000 0.451 101 R N 1.799 122.337 120.500 0.064 0.000 3.418 101 R HA -0.191 4.085 4.340 -0.107 0.000 0.274 101 R C -0.838 175.508 176.300 0.077 0.000 1.108 101 R CA 0.454 56.530 56.100 -0.041 0.000 0.741 101 R CB -1.761 28.282 30.300 -0.428 0.000 1.223 101 R HN 0.462 nan 8.270 nan 0.000 0.434 102 D N 1.391 121.888 120.400 0.162 0.000 2.498 102 D HA 0.361 4.937 4.640 -0.107 0.000 0.229 102 D C -0.156 176.128 176.300 -0.027 0.000 1.188 102 D CA 0.290 54.326 54.000 0.061 0.000 1.028 102 D CB 0.142 41.100 40.800 0.264 0.000 1.087 102 D HN 0.375 nan 8.370 nan 0.000 0.510 103 I N 1.145 121.630 120.570 -0.140 0.000 2.908 103 I HA 0.681 4.787 4.170 -0.107 0.000 0.300 103 I C -1.941 174.155 176.117 -0.036 0.000 1.385 103 I CA -0.505 60.789 61.300 -0.011 0.000 1.004 103 I CB 1.744 39.825 38.000 0.134 0.000 1.309 103 I HN 0.293 nan 8.210 nan 0.000 0.449 104 A N 6.140 129.063 122.820 0.172 0.000 2.608 104 A HA 0.810 5.065 4.320 -0.107 0.000 0.292 104 A C -2.274 175.568 177.584 0.431 0.000 1.066 104 A CA -0.534 51.697 52.037 0.325 0.000 0.676 104 A CB 1.505 20.590 19.000 0.142 0.000 1.277 104 A HN 0.621 nan 8.150 nan 0.000 0.413 105 L N 0.842 122.395 121.223 0.549 0.000 2.354 105 L HA 0.722 4.998 4.340 -0.107 0.000 0.269 105 L C -0.548 176.646 176.870 0.540 0.000 1.005 105 L CA -0.397 54.761 54.840 0.529 0.000 0.819 105 L CB 2.127 44.479 42.059 0.488 0.000 1.311 105 L HN 0.769 nan 8.230 nan 0.000 0.423 106 M N 2.998 122.871 119.600 0.456 0.000 2.197 106 M HA 0.377 4.792 4.480 -0.107 0.000 0.301 106 M C -0.827 175.517 176.300 0.074 0.000 0.987 106 M CA -0.496 54.950 55.300 0.242 0.000 0.921 106 M CB 2.362 35.051 32.600 0.149 0.000 1.569 106 M HN 0.339 nan 8.290 nan 0.000 0.431 107 K N 4.232 124.523 120.400 -0.182 0.000 2.253 107 K HA 0.542 4.798 4.320 -0.107 0.000 0.277 107 K C -0.952 175.452 176.600 -0.326 0.000 1.053 107 K CA -0.431 55.465 56.287 -0.651 0.000 0.892 107 K CB 0.804 32.845 32.500 -0.765 0.000 1.102 107 K HN 0.702 nan 8.250 nan 0.000 0.469 108 L N 4.408 125.460 121.223 -0.285 0.000 2.467 108 L HA 0.068 4.344 4.340 -0.107 0.000 0.270 108 L C 1.576 178.363 176.870 -0.138 0.000 1.205 108 L CA -0.046 54.709 54.840 -0.141 0.000 0.828 108 L CB 0.476 42.486 42.059 -0.082 0.000 1.101 108 L HN 0.743 nan 8.230 nan 0.000 0.479 109 K N 1.104 121.455 120.400 -0.082 0.000 2.147 109 K HA -0.096 4.160 4.320 -0.107 0.000 0.205 109 K C -0.074 176.491 176.600 -0.059 0.000 1.049 109 K CA 1.364 57.611 56.287 -0.066 0.000 0.936 109 K CB 0.164 32.639 32.500 -0.042 0.000 0.722 109 K HN 0.550 nan 8.250 nan 0.000 0.446 110 K N 0.239 120.608 120.400 -0.051 0.000 2.527 110 K HA 0.321 4.577 4.320 -0.107 0.000 0.260 110 K C -3.005 173.572 176.600 -0.039 0.000 0.937 110 K CA -2.034 54.228 56.287 -0.042 0.000 0.826 110 K CB 1.734 34.218 32.500 -0.026 0.000 1.359 110 K HN -0.261 nan 8.250 nan 0.000 0.434 111 P HA -0.088 nan 4.420 nan 0.000 0.265 111 P C -0.278 177.011 177.300 -0.019 0.000 1.187 111 P CA -0.359 62.719 63.100 -0.037 0.000 0.766 111 P CB 0.965 32.630 31.700 -0.059 0.000 0.820 112 V N 2.873 122.800 119.914 0.020 0.000 2.539 112 V HA 0.540 4.596 4.120 -0.107 0.000 0.292 112 V C 0.062 176.171 176.094 0.025 0.000 1.045 112 V CA -0.688 61.648 62.300 0.061 0.000 0.945 112 V CB 1.063 32.967 31.823 0.134 0.000 0.993 112 V HN 0.781 nan 8.190 nan 0.000 0.464 113 A N 6.577 129.415 122.820 0.031 0.000 2.409 113 A HA 0.630 4.886 4.320 -0.107 0.000 0.262 113 A C -0.345 177.353 177.584 0.190 0.000 1.113 113 A CA -0.322 51.709 52.037 -0.010 0.000 0.790 113 A CB -0.059 18.948 19.000 0.012 0.000 1.046 113 A HN 0.687 nan 8.150 nan 0.000 0.496 114 F N 1.447 121.434 119.950 0.060 0.000 2.403 114 F HA 0.532 4.993 4.527 -0.110 0.000 0.320 114 F C 1.333 177.181 175.800 0.081 0.000 1.176 114 F CA -0.074 57.978 58.000 0.087 0.000 1.206 114 F CB 0.928 39.990 39.000 0.105 0.000 1.235 114 F HN 0.813 nan 8.300 nan 0.000 0.565 115 S N -0.586 115.282 115.700 0.281 0.000 2.873 115 S HA 0.313 4.719 4.470 -0.107 0.000 0.303 115 S C 0.014 174.588 174.600 -0.044 0.000 1.222 115 S CA -0.634 57.635 58.200 0.115 0.000 0.923 115 S CB 1.023 64.300 63.200 0.129 0.000 1.286 115 S HN 0.295 nan 8.310 nan 0.000 0.571 116 D N -0.070 120.155 120.400 -0.291 0.000 2.269 116 D HA 0.153 4.729 4.640 -0.107 0.000 0.208 116 D C 0.701 176.525 176.300 -0.793 0.000 0.963 116 D CA 1.319 54.946 54.000 -0.622 0.000 0.864 116 D CB -0.226 40.016 40.800 -0.931 0.000 0.936 116 D HN 0.569 nan 8.370 nan 0.000 0.505 117 Y N -0.794 119.487 120.300 -0.032 0.000 2.445 117 Y HA 0.385 4.895 4.550 -0.066 0.000 0.247 117 Y C 0.595 176.475 175.900 -0.033 0.000 1.129 117 Y CA -0.278 57.787 58.100 -0.058 0.000 1.251 117 Y CB 0.846 39.279 38.460 -0.044 0.000 1.176 117 Y HN -0.202 nan 8.280 nan 0.000 0.522 118 I N 0.705 121.329 120.570 0.091 0.000 2.439 118 I HA 0.343 4.449 4.170 -0.107 0.000 0.283 118 I C -1.243 174.915 176.117 0.070 0.000 1.023 118 I CA -0.460 60.907 61.300 0.111 0.000 1.100 118 I CB 1.348 39.466 38.000 0.198 0.000 1.238 118 I HN 0.065 nan 8.210 nan 0.000 0.445 119 H N 7.266 126.232 119.070 -0.173 0.000 3.086 119 H HA 0.404 4.895 4.556 -0.109 0.000 0.353 119 H C -2.884 172.357 175.328 -0.145 0.000 1.134 119 H CA -1.019 54.816 56.048 -0.356 0.000 1.248 119 H CB 3.049 32.721 29.762 -0.151 0.000 1.878 119 H HN 0.206 nan 8.280 nan 0.000 0.527 120 P HA 0.093 nan 4.420 nan 0.000 0.274 120 P C -0.666 176.597 177.300 -0.060 0.000 1.237 120 P CA -0.298 62.676 63.100 -0.209 0.000 0.793 120 P CB 1.762 33.256 31.700 -0.342 0.000 0.977 121 V N 2.209 121.993 119.914 -0.217 0.000 2.713 121 V HA 0.251 4.307 4.120 -0.107 0.000 0.307 121 V C -0.165 175.697 176.094 -0.386 0.000 1.052 121 V CA -0.525 61.364 62.300 -0.684 0.000 0.967 121 V CB 1.320 32.494 31.823 -1.082 0.000 1.019 121 V HN 0.689 nan 8.190 nan 0.000 0.459 122 C N 6.150 125.181 119.300 -0.449 0.000 2.536 122 C HA 0.466 4.862 4.460 -0.107 0.000 0.396 122 C C 0.236 175.171 174.990 -0.092 0.000 1.279 122 C CA -0.884 57.939 59.018 -0.326 0.000 2.148 122 C CB -0.175 27.139 27.740 -0.710 0.000 2.584 122 C HN 0.702 nan 8.230 nan 0.000 0.579 123 L N 5.544 126.798 121.223 0.051 0.000 2.312 123 L HA 0.388 4.664 4.340 -0.107 0.000 0.281 123 L C -1.645 175.406 176.870 0.301 0.000 1.070 123 L CA -1.244 53.692 54.840 0.160 0.000 0.805 123 L CB 1.132 43.260 42.059 0.114 0.000 1.174 123 L HN 0.471 nan 8.230 nan 0.000 0.434 124 P HA 0.130 nan 4.420 nan 0.000 0.274 124 P C -1.630 175.716 177.300 0.076 0.000 1.246 124 P CA -0.359 62.806 63.100 0.107 0.000 0.795 124 P CB 0.889 32.576 31.700 -0.021 0.000 1.006 125 D N -1.509 118.791 120.400 -0.167 0.000 2.423 125 D HA 0.259 4.835 4.640 -0.107 0.000 0.235 125 D C 1.244 177.086 176.300 -0.764 0.000 1.011 125 D CA -1.073 52.789 54.000 -0.231 0.000 0.963 125 D CB 0.882 41.628 40.800 -0.090 0.000 1.349 125 D HN 0.251 nan 8.370 nan 0.000 0.508 126 R N -0.213 119.685 120.500 -1.003 0.000 2.190 126 R HA -0.311 3.965 4.340 -0.107 0.000 0.255 126 R C 1.011 176.962 176.300 -0.582 0.000 1.143 126 R CA 2.226 57.699 56.100 -1.045 0.000 0.965 126 R CB -0.059 30.058 30.300 -0.305 0.000 0.889 126 R HN 0.515 nan 8.270 nan 0.000 0.448 127 E N -0.352 119.624 120.200 -0.374 0.000 2.107 127 E HA -0.027 4.259 4.350 -0.107 0.000 0.191 127 E C 0.355 176.778 176.600 -0.296 0.000 0.982 127 E CA 1.127 57.370 56.400 -0.262 0.000 0.809 127 E CB -0.083 29.508 29.700 -0.182 0.000 0.756 127 E HN 0.214 nan 8.360 nan 0.000 0.459 128 T N 1.730 116.055 114.554 -0.381 0.000 2.765 128 T HA 0.164 4.450 4.350 -0.107 0.000 0.284 128 T C 0.986 175.466 174.700 -0.367 0.000 0.946 128 T CA 0.431 62.268 62.100 -0.438 0.000 1.185 128 T CB 0.085 68.543 68.868 -0.683 0.000 0.887 128 T HN 0.198 nan 8.240 nan 0.000 0.532 129 L N 1.155 122.352 121.223 -0.043 0.000 2.156 129 L HA -0.141 4.135 4.340 -0.107 0.000 0.480 129 L C 0.597 177.462 176.870 -0.009 0.000 0.709 129 L CA 0.246 55.128 54.840 0.069 0.000 3.262 129 L CB -1.034 41.000 42.059 -0.043 0.000 0.626 129 L HN 0.420 nan 8.230 nan 0.000 0.780 130 L N 3.152 124.270 121.223 -0.175 0.000 2.400 130 L HA 0.180 4.456 4.340 -0.107 0.000 0.262 130 L C 0.332 177.001 176.870 -0.336 0.000 1.309 130 L CA 1.556 56.214 54.840 -0.303 0.000 1.186 130 L CB -0.514 41.332 42.059 -0.355 0.000 1.375 130 L HN 0.143 nan 8.230 nan 0.000 0.433 131 Q N 1.740 121.259 119.800 -0.468 0.000 2.372 131 Q HA 0.663 4.939 4.340 -0.107 0.000 0.273 131 Q C -0.309 175.388 176.000 -0.506 0.000 1.078 131 Q CA -0.982 54.465 55.803 -0.594 0.000 0.806 131 Q CB 1.909 30.055 28.738 -0.988 0.000 1.332 131 Q HN 0.514 nan 8.270 nan 0.000 0.435 132 A N 0.744 123.368 122.820 -0.326 0.000 2.548 132 A HA 0.432 4.687 4.320 -0.107 0.000 0.247 132 A C 1.164 178.667 177.584 -0.136 0.000 1.067 132 A CA 1.313 53.230 52.037 -0.200 0.000 0.757 132 A CB -0.635 18.273 19.000 -0.152 0.000 0.996 132 A HN 1.055 nan 8.150 nan 0.000 0.504 133 G N 1.039 109.820 108.800 -0.033 0.000 2.313 133 G HA2 -0.201 3.694 3.960 -0.107 0.000 0.215 133 G HA3 -0.201 3.694 3.960 -0.107 0.000 0.215 133 G C 0.084 175.109 174.900 0.209 0.000 1.023 133 G CA 0.068 45.214 45.100 0.078 0.000 0.626 133 G HN 0.735 nan 8.290 nan 0.000 0.503 134 Y N 2.531 122.801 120.300 -0.051 0.000 2.526 134 Y HA 0.448 4.934 4.550 -0.107 0.000 0.330 134 Y C 1.205 177.092 175.900 -0.021 0.000 1.156 134 Y CA -0.447 57.626 58.100 -0.045 0.000 1.419 134 Y CB 0.479 38.899 38.460 -0.067 0.000 1.250 134 Y HN 0.122 nan 8.280 nan 0.000 0.540 135 K N 2.734 123.182 120.400 0.080 0.000 2.227 135 K HA 0.505 4.761 4.320 -0.107 0.000 0.280 135 K C 0.517 177.102 176.600 -0.025 0.000 1.041 135 K CA -0.359 55.948 56.287 0.033 0.000 0.905 135 K CB 1.119 33.624 32.500 0.009 0.000 1.068 135 K HN 0.862 nan 8.250 nan 0.000 0.470 136 G N 1.834 110.575 108.800 -0.099 0.000 2.705 136 G HA2 0.483 4.379 3.960 -0.107 0.000 0.299 136 G HA3 0.483 4.379 3.960 -0.107 0.000 0.299 136 G C -1.094 173.472 174.900 -0.558 0.000 1.315 136 G CA -0.594 44.134 45.100 -0.619 0.000 1.045 136 G HN 0.563 nan 8.290 nan 0.000 0.517 137 R N -1.020 119.089 120.500 -0.651 0.000 2.628 137 R HA 0.604 4.880 4.340 -0.107 0.000 0.288 137 R C -1.743 174.409 176.300 -0.248 0.000 0.980 137 R CA -0.467 55.468 56.100 -0.274 0.000 0.891 137 R CB 2.176 32.436 30.300 -0.067 0.000 1.188 137 R HN 0.341 nan 8.270 nan 0.000 0.450 138 V N 2.851 122.731 119.914 -0.057 0.000 2.680 138 V HA 0.560 4.616 4.120 -0.107 0.000 0.309 138 V C -0.268 175.839 176.094 0.023 0.000 1.052 138 V CA -0.654 61.687 62.300 0.068 0.000 0.908 138 V CB 1.956 33.922 31.823 0.239 0.000 1.001 138 V HN 1.006 nan 8.190 nan 0.000 0.431 139 T N 0.314 114.869 114.554 0.001 0.000 2.906 139 T HA 0.962 5.248 4.350 -0.107 0.000 0.295 139 T C -0.197 174.416 174.700 -0.145 0.000 1.061 139 T CA -0.382 61.652 62.100 -0.109 0.000 1.000 139 T CB 2.158 70.911 68.868 -0.193 0.000 1.103 139 T HN 1.424 nan 8.240 nan 0.000 0.486 140 G N -0.335 108.303 108.800 -0.269 0.000 2.368 140 G HA2 0.429 4.324 3.960 -0.107 0.000 0.293 140 G HA3 0.429 4.324 3.960 -0.107 0.000 0.293 140 G C -1.238 173.491 174.900 -0.285 0.000 1.467 140 G CA -0.825 44.119 45.100 -0.260 0.000 0.804 140 G HN 0.661 nan 8.290 nan 0.000 0.535 141 W N 0.933 122.257 121.300 0.039 0.000 2.991 141 W HA 0.381 4.980 4.660 -0.100 0.000 0.391 141 W C 0.992 177.534 176.519 0.037 0.000 1.054 141 W CA -0.070 57.288 57.345 0.022 0.000 1.856 141 W CB 0.952 30.425 29.460 0.022 0.000 1.132 141 W HN 0.791 nan 8.180 nan 0.000 0.601 142 G N 1.202 110.132 108.800 0.217 0.000 2.588 142 G HA2 0.089 3.985 3.960 -0.107 0.000 0.281 142 G HA3 0.089 3.985 3.960 -0.107 0.000 0.281 142 G C 0.158 175.128 174.900 0.117 0.000 1.236 142 G CA -0.582 44.615 45.100 0.162 0.000 0.969 142 G HN -0.136 nan 8.290 nan 0.000 0.504 143 N N -0.611 118.147 118.700 0.097 0.000 2.151 143 N HA -0.075 4.601 4.740 -0.107 0.000 0.265 143 N C 1.136 176.685 175.510 0.066 0.000 1.254 143 N CA 0.209 53.303 53.050 0.075 0.000 0.823 143 N CB 0.673 39.199 38.487 0.065 0.000 1.061 143 N HN 0.355 nan 8.380 nan 0.000 0.472 144 L N 0.697 121.954 121.223 0.056 0.000 2.529 144 L HA 0.148 4.424 4.340 -0.107 0.000 0.223 144 L C 0.362 177.258 176.870 0.043 0.000 1.113 144 L CA 0.713 55.582 54.840 0.048 0.000 0.861 144 L CB -0.005 42.080 42.059 0.042 0.000 1.012 144 L HN 0.359 nan 8.230 nan 0.000 0.461 145 K N -0.456 119.970 120.400 0.042 0.000 2.498 145 K HA 0.134 4.390 4.320 -0.107 0.000 0.254 145 K C 0.240 176.862 176.600 0.038 0.000 0.933 145 K CA -0.458 55.851 56.287 0.037 0.000 0.806 145 K CB 2.620 35.139 32.500 0.031 0.000 1.301 145 K HN -0.195 nan 8.250 nan 0.000 0.432 146 E N 0.857 121.079 120.200 0.035 0.000 2.130 146 E HA -0.172 4.114 4.350 -0.107 0.000 0.196 146 E C 0.176 176.795 176.600 0.031 0.000 0.998 146 E CA 1.426 57.847 56.400 0.035 0.000 0.806 146 E CB 0.391 30.110 29.700 0.031 0.000 0.738 146 E HN 0.508 nan 8.360 nan 0.000 0.459 151 Q N 1.562 121.392 119.800 0.050 0.000 2.259 151 Q HA 0.462 4.738 4.340 -0.107 0.000 0.246 151 Q C -2.083 173.957 176.000 0.067 0.000 0.920 151 Q CA -1.327 54.517 55.803 0.067 0.000 0.895 151 Q CB 2.080 30.857 28.738 0.066 0.000 1.220 151 Q HN 0.380 nan 8.270 nan 0.000 0.439 152 P HA 0.139 nan 4.420 nan 0.000 0.281 152 P C 0.102 177.451 177.300 0.083 0.000 1.264 152 P CA -0.216 62.932 63.100 0.079 0.000 0.824 152 P CB 1.397 33.150 31.700 0.088 0.000 1.092 153 S N 0.184 115.915 115.700 0.052 0.000 2.421 153 S HA 0.093 4.499 4.470 -0.107 0.000 0.224 153 S C 0.804 175.421 174.600 0.030 0.000 1.035 153 S CA 0.387 58.606 58.200 0.032 0.000 0.953 153 S CB -0.098 63.111 63.200 0.014 0.000 0.810 153 S HN 0.309 nan 8.310 nan 0.000 0.497 154 V N 1.511 121.430 119.914 0.007 0.000 3.046 154 V HA 0.501 4.557 4.120 -0.107 0.000 0.316 154 V C -0.434 175.635 176.094 -0.042 0.000 1.104 154 V CA -1.103 61.130 62.300 -0.113 0.000 1.006 154 V CB 1.771 33.413 31.823 -0.302 0.000 1.058 154 V HN 0.473 nan 8.190 nan 0.000 0.440 155 L N 3.387 124.501 121.223 -0.183 0.000 2.540 155 L HA 0.149 4.425 4.340 -0.107 0.000 0.276 155 L C 0.151 176.833 176.870 -0.313 0.000 1.212 155 L CA 0.944 55.456 54.840 -0.546 0.000 0.893 155 L CB 0.198 41.897 42.059 -0.601 0.000 1.138 155 L HN 0.609 nan 8.230 nan 0.000 0.491 156 Q N 3.882 123.511 119.800 -0.285 0.000 2.204 156 Q HA 0.642 4.918 4.340 -0.107 0.000 0.254 156 Q C -1.073 174.842 176.000 -0.141 0.000 0.981 156 Q CA -0.559 55.158 55.803 -0.143 0.000 0.897 156 Q CB 2.256 30.952 28.738 -0.071 0.000 1.273 156 Q HN 0.585 nan 8.270 nan 0.000 0.464 157 V N 0.446 120.315 119.914 -0.075 0.000 2.851 157 V HA 0.682 4.737 4.120 -0.107 0.000 0.307 157 V C -1.744 174.347 176.094 -0.005 0.000 1.129 157 V CA -0.632 61.633 62.300 -0.059 0.000 0.932 157 V CB 2.287 34.060 31.823 -0.083 0.000 1.024 157 V HN 0.509 nan 8.190 nan 0.000 0.426 158 V N 6.382 126.308 119.914 0.020 0.000 2.808 158 V HA 0.667 4.723 4.120 -0.107 0.000 0.308 158 V C -1.184 174.950 176.094 0.067 0.000 1.099 158 V CA -0.625 61.715 62.300 0.067 0.000 0.920 158 V CB 2.542 34.428 31.823 0.105 0.000 1.014 158 V HN 0.982 nan 8.190 nan 0.000 0.425 159 N N 6.403 125.158 118.700 0.092 0.000 2.422 159 N HA 0.625 5.300 4.740 -0.107 0.000 0.266 159 N C -1.055 174.506 175.510 0.084 0.000 1.007 159 N CA -0.079 53.010 53.050 0.065 0.000 0.941 159 N CB 1.648 40.184 38.487 0.081 0.000 1.115 159 N HN 0.597 nan 8.380 nan 0.000 0.492 160 L N 3.399 124.630 121.223 0.013 0.000 2.386 160 L HA 0.569 4.845 4.340 -0.107 0.000 0.271 160 L C -2.256 174.558 176.870 -0.093 0.000 0.993 160 L CA -1.906 52.870 54.840 -0.107 0.000 0.819 160 L CB 2.938 45.039 42.059 0.070 0.000 1.294 160 L HN 0.257 nan 8.230 nan 0.000 0.414 161 P HA 0.247 nan 4.420 nan 0.000 0.282 161 P C -0.618 176.649 177.300 -0.054 0.000 1.249 161 P CA -0.344 62.682 63.100 -0.123 0.000 0.806 161 P CB 1.319 32.904 31.700 -0.192 0.000 0.984 162 I N 2.228 122.799 120.570 0.003 0.000 2.471 162 I HA 0.081 4.187 4.170 -0.107 0.000 0.286 162 I C 0.693 176.731 176.117 -0.132 0.000 1.079 162 I CA -0.381 60.880 61.300 -0.065 0.000 1.398 162 I CB 0.697 38.629 38.000 -0.115 0.000 1.403 162 I HN 0.044 nan 8.210 nan 0.000 0.530 163 V N 6.047 125.838 119.914 -0.204 0.000 2.743 163 V HA 0.128 4.184 4.120 -0.107 0.000 0.301 163 V C 0.192 176.151 176.094 -0.225 0.000 1.057 163 V CA -0.795 61.334 62.300 -0.286 0.000 1.006 163 V CB 1.439 32.904 31.823 -0.596 0.000 1.024 163 V HN 0.646 nan 8.190 nan 0.000 0.473 164 E N 2.609 122.698 120.200 -0.185 0.000 2.413 164 E HA 0.119 4.405 4.350 -0.107 0.000 0.263 164 E C 1.204 177.740 176.600 -0.106 0.000 1.015 164 E CA -0.015 56.311 56.400 -0.124 0.000 0.916 164 E CB 0.295 29.942 29.700 -0.088 0.000 0.947 164 E HN 0.364 nan 8.360 nan 0.000 0.440 165 R N 3.150 123.616 120.500 -0.058 0.000 2.113 165 R HA -0.181 4.095 4.340 -0.107 0.000 0.244 165 R C -0.833 175.472 176.300 0.009 0.000 1.142 165 R CA 1.806 57.900 56.100 -0.009 0.000 0.953 165 R CB -1.640 28.671 30.300 0.018 0.000 0.860 165 R HN 0.484 nan 8.270 nan 0.000 0.438 166 P HA -0.118 nan 4.420 nan 0.000 0.215 166 P C 1.665 178.982 177.300 0.029 0.000 1.157 166 P CA 1.092 64.204 63.100 0.021 0.000 0.868 166 P CB -0.056 31.649 31.700 0.009 0.000 0.788 167 V N -0.642 119.264 119.914 -0.013 0.000 2.332 167 V HA -0.302 3.754 4.120 -0.107 0.000 0.248 167 V C 2.529 178.637 176.094 0.023 0.000 1.055 167 V CA 2.028 64.322 62.300 -0.011 0.000 1.038 167 V CB -1.535 30.220 31.823 -0.113 0.000 0.651 167 V HN 0.223 nan 8.190 nan 0.000 0.450 168 c N -0.020 118.555 118.600 -0.043 0.000 2.413 168 c HA -0.178 4.327 4.570 -0.107 0.000 0.277 168 c C 2.749 177.028 174.090 0.316 0.000 1.228 168 c CA 1.133 57.511 56.329 0.080 0.000 1.731 168 c CB -1.037 41.450 42.510 -0.038 0.000 2.042 168 c HN 0.549 nan 8.230 nan 0.000 0.468 169 K N 0.816 121.350 120.400 0.222 0.000 2.032 169 K HA -0.155 4.101 4.320 -0.107 0.000 0.209 169 K C 1.165 177.869 176.600 0.174 0.000 1.048 169 K CA 1.699 58.106 56.287 0.200 0.000 0.927 169 K CB -0.322 32.256 32.500 0.130 0.000 0.712 169 K HN 0.450 nan 8.250 nan 0.000 0.441 170 D N -0.025 120.464 120.400 0.149 0.000 2.371 170 D HA -0.046 4.530 4.640 -0.107 0.000 0.234 170 D C 1.172 177.574 176.300 0.170 0.000 1.049 170 D CA 0.663 54.743 54.000 0.133 0.000 0.907 170 D CB 0.159 41.021 40.800 0.104 0.000 0.891 170 D HN 0.230 nan 8.370 nan 0.000 0.531 171 S N -2.114 113.729 115.700 0.239 0.000 2.523 171 S HA 0.124 4.530 4.470 -0.107 0.000 0.217 171 S C 0.847 175.581 174.600 0.223 0.000 0.996 171 S CA -0.308 58.051 58.200 0.265 0.000 0.921 171 S CB 0.968 64.432 63.200 0.439 0.000 0.829 171 S HN 0.079 nan 8.310 nan 0.000 0.495 172 T N 0.264 114.942 114.554 0.207 0.000 2.816 172 T HA 0.503 4.789 4.350 -0.107 0.000 0.299 172 T C -0.446 174.308 174.700 0.090 0.000 1.230 172 T CA -0.750 61.443 62.100 0.155 0.000 1.007 172 T CB 1.655 70.646 68.868 0.204 0.000 1.289 172 T HN 0.105 nan 8.240 nan 0.000 0.508 173 R N 0.862 121.385 120.500 0.038 0.000 2.334 173 R HA 0.330 4.606 4.340 -0.107 0.000 0.216 173 R C 0.454 176.733 176.300 -0.035 0.000 0.905 173 R CA -0.169 55.933 56.100 0.003 0.000 1.064 173 R CB 0.174 30.465 30.300 -0.015 0.000 1.046 173 R HN 0.439 nan 8.270 nan 0.000 0.508 174 I N 2.151 122.686 120.570 -0.058 0.000 2.575 174 I HA 0.036 4.142 4.170 -0.107 0.000 0.285 174 I C 0.809 176.893 176.117 -0.055 0.000 1.085 174 I CA -0.310 60.910 61.300 -0.134 0.000 1.403 174 I CB 0.749 38.555 38.000 -0.323 0.000 1.409 174 I HN 0.077 nan 8.210 nan 0.000 0.557 175 R N 6.547 127.007 120.500 -0.067 0.000 2.343 175 R HA 0.198 4.474 4.340 -0.107 0.000 0.326 175 R C -0.805 175.508 176.300 0.021 0.000 1.055 175 R CA -0.500 55.589 56.100 -0.019 0.000 0.961 175 R CB 0.256 30.532 30.300 -0.041 0.000 0.978 175 R HN 0.344 nan 8.270 nan 0.000 0.443 176 I N 4.650 125.273 120.570 0.088 0.000 2.474 176 I HA 0.104 4.210 4.170 -0.107 0.000 0.287 176 I C 1.054 177.252 176.117 0.135 0.000 1.048 176 I CA -0.044 61.360 61.300 0.173 0.000 1.383 176 I CB 1.055 39.225 38.000 0.282 0.000 1.412 176 I HN 0.728 nan 8.210 nan 0.000 0.531 177 T N 0.546 115.189 114.554 0.148 0.000 2.949 177 T HA 0.348 4.634 4.350 -0.107 0.000 0.287 177 T C 0.719 175.488 174.700 0.115 0.000 1.034 177 T CA -0.686 61.473 62.100 0.098 0.000 1.018 177 T CB 1.818 70.723 68.868 0.062 0.000 1.135 177 T HN 0.451 nan 8.240 nan 0.000 0.532 178 D N 0.600 121.038 120.400 0.063 0.000 2.218 178 D HA -0.076 4.500 4.640 -0.107 0.000 0.204 178 D C 1.068 177.392 176.300 0.040 0.000 0.976 178 D CA 0.895 54.918 54.000 0.039 0.000 0.853 178 D CB -0.149 40.638 40.800 -0.022 0.000 0.939 178 D HN 0.481 nan 8.370 nan 0.000 0.481 179 N N 0.109 118.849 118.700 0.065 0.000 2.471 179 N HA 0.046 4.722 4.740 -0.107 0.000 0.205 179 N C 0.159 175.823 175.510 0.255 0.000 1.251 179 N CA 0.336 53.457 53.050 0.119 0.000 0.843 179 N CB 0.236 38.768 38.487 0.074 0.000 1.044 179 N HN 0.329 nan 8.380 nan 0.000 0.461 180 M N -0.178 119.598 119.600 0.294 0.000 2.618 180 M HA 0.484 4.900 4.480 -0.107 0.000 0.281 180 M C -1.334 175.174 176.300 0.346 0.000 1.267 180 M CA -1.030 54.445 55.300 0.292 0.000 0.845 180 M CB 2.641 35.443 32.600 0.337 0.000 1.732 180 M HN -0.033 nan 8.290 nan 0.000 0.461 181 F N -0.187 119.809 119.950 0.075 0.000 2.668 181 F HA 0.853 5.315 4.527 -0.107 0.000 0.309 181 F C -1.218 174.389 175.800 -0.322 0.000 1.117 181 F CA -1.469 56.468 58.000 -0.105 0.000 0.951 181 F CB 0.782 39.700 39.000 -0.136 0.000 1.323 181 F HN 0.850 nan 8.300 nan 0.000 0.451 182 c N 1.841 120.220 118.600 -0.369 0.000 2.614 182 c HA 1.032 5.538 4.570 -0.107 0.000 0.320 182 c C -0.516 173.424 174.090 -0.251 0.000 1.200 182 c CA -0.029 55.883 56.329 -0.695 0.000 1.700 182 c CB 0.729 42.418 42.510 -1.369 0.000 2.275 182 c HN 1.607 nan 8.230 nan 0.000 0.492 183 A N 1.702 124.475 122.820 -0.079 0.000 2.486 183 A HA 0.755 5.011 4.320 -0.107 0.000 0.300 183 A C -1.522 176.144 177.584 0.137 0.000 1.048 183 A CA -0.462 51.585 52.037 0.018 0.000 0.696 183 A CB 0.701 19.723 19.000 0.035 0.000 1.278 183 A HN 0.896 nan 8.150 nan 0.000 0.405 184 Y N 1.226 121.670 120.300 0.239 0.000 2.304 184 Y HA 0.276 4.761 4.550 -0.108 0.000 0.327 184 Y C 1.513 177.568 175.900 0.258 0.000 1.209 184 Y CA 0.047 58.268 58.100 0.201 0.000 1.299 184 Y CB 1.235 39.769 38.460 0.123 0.000 1.249 184 Y HN 0.750 nan 8.280 nan 0.000 0.519 185 K N 1.413 122.056 120.400 0.405 0.000 2.366 185 K HA -0.022 4.234 4.320 -0.107 0.000 0.198 185 K C 0.169 176.883 176.600 0.190 0.000 1.044 185 K CA 0.254 56.732 56.287 0.319 0.000 0.973 185 K CB -0.042 32.609 32.500 0.253 0.000 0.767 185 K HN 0.625 nan 8.250 nan 0.000 0.475 186 K N 1.214 121.409 120.400 -0.342 0.000 2.328 186 K HA -0.271 3.985 4.320 -0.107 0.000 0.237 186 K C 0.097 176.381 176.600 -0.526 0.000 1.157 186 K CA 1.323 57.264 56.287 -0.576 0.000 1.138 186 K CB -0.157 31.670 32.500 -1.121 0.000 0.646 186 K HN 0.387 nan 8.250 nan 0.000 0.399 187 R N -1.240 119.089 120.500 -0.286 0.000 2.747 187 R HA 0.764 5.040 4.340 -0.107 0.000 0.272 187 R C -0.689 175.739 176.300 0.213 0.000 1.032 187 R CA -0.761 55.394 56.100 0.092 0.000 0.896 187 R CB 1.784 32.115 30.300 0.052 0.000 1.253 187 R HN 0.901 nan 8.270 nan 0.000 0.461 188 G N 0.231 109.179 108.800 0.247 0.000 2.352 188 G HA2 0.362 4.258 3.960 -0.107 0.000 0.305 188 G HA3 0.362 4.258 3.960 -0.107 0.000 0.305 188 G C -2.200 172.814 174.900 0.190 0.000 1.537 188 G CA -0.053 45.169 45.100 0.203 0.000 0.959 188 G HN 0.841 nan 8.290 nan 0.000 0.668 189 D N -1.129 119.360 120.400 0.150 0.000 2.807 189 D HA 0.686 5.261 4.640 -0.107 0.000 0.279 189 D C 0.297 176.673 176.300 0.126 0.000 1.247 189 D CA 0.613 54.699 54.000 0.144 0.000 0.749 189 D CB 1.154 42.016 40.800 0.105 0.000 1.264 189 D HN 1.198 nan 8.370 nan 0.000 0.421 190 A N 0.091 122.989 122.820 0.130 0.000 2.267 190 A HA 0.730 4.986 4.320 -0.107 0.000 0.271 190 A C 0.104 177.735 177.584 0.079 0.000 1.131 190 A CA 0.077 52.181 52.037 0.112 0.000 0.818 190 A CB 0.482 19.552 19.000 0.116 0.000 1.118 190 A HN 0.841 nan 8.150 nan 0.000 0.501 191 c N -1.624 117.025 118.600 0.081 0.000 3.284 191 c HA 0.500 5.006 4.570 -0.107 0.000 0.348 191 c C -0.223 173.918 174.090 0.085 0.000 1.448 191 c CA -0.524 55.849 56.329 0.073 0.000 1.223 191 c CB 0.611 43.162 42.510 0.069 0.000 1.588 191 c HN 1.090 nan 8.230 nan 0.000 0.451 192 E N 0.353 120.600 120.200 0.078 0.000 2.568 192 E HA 0.343 4.629 4.350 -0.107 0.000 0.262 192 E C 1.138 177.802 176.600 0.106 0.000 0.961 192 E CA 1.766 58.218 56.400 0.086 0.000 0.945 192 E CB 0.142 29.883 29.700 0.068 0.000 0.924 192 E HN 1.613 nan 8.360 nan 0.000 0.467 193 G N 4.243 113.119 108.800 0.127 0.000 2.258 193 G HA2 -0.264 3.632 3.960 -0.107 0.000 0.233 193 G HA3 -0.264 3.632 3.960 -0.107 0.000 0.233 193 G C 0.698 175.707 174.900 0.182 0.000 1.006 193 G CA 0.349 45.541 45.100 0.154 0.000 0.620 193 G HN 0.666 nan 8.290 nan 0.000 0.511 194 D N 1.012 121.508 120.400 0.159 0.000 2.301 194 D HA 0.156 4.732 4.640 -0.107 0.000 0.206 194 D C 1.991 178.397 176.300 0.177 0.000 0.979 194 D CA 1.021 55.115 54.000 0.156 0.000 0.874 194 D CB -0.036 40.840 40.800 0.126 0.000 0.968 194 D HN 0.734 nan 8.370 nan 0.000 0.510 195 S N -0.641 115.180 115.700 0.202 0.000 2.559 195 S HA 0.269 4.674 4.470 -0.107 0.000 0.282 195 S C 1.524 176.249 174.600 0.208 0.000 1.336 195 S CA 0.460 58.820 58.200 0.267 0.000 1.037 195 S CB 1.241 64.713 63.200 0.452 0.000 0.853 195 S HN 0.413 nan 8.310 nan 0.000 0.523 196 G N 1.659 110.549 108.800 0.151 0.000 2.253 196 G HA2 -0.139 3.756 3.960 -0.107 0.000 0.251 196 G HA3 -0.139 3.756 3.960 -0.107 0.000 0.251 196 G C 0.609 175.596 174.900 0.145 0.000 0.998 196 G CA 0.226 45.361 45.100 0.059 0.000 0.621 196 G HN 1.518 nan 8.290 nan 0.000 0.524 197 G N 1.029 109.938 108.800 0.181 0.000 2.634 197 G HA2 0.580 4.476 3.960 -0.107 0.000 0.255 197 G HA3 0.580 4.476 3.960 -0.107 0.000 0.255 197 G C -1.855 173.187 174.900 0.236 0.000 1.205 197 G CA -0.156 45.060 45.100 0.194 0.000 0.884 197 G HN 0.395 nan 8.290 nan 0.000 0.549 198 P HA 0.281 nan 4.420 nan 0.000 0.282 198 P C -1.443 176.025 177.300 0.279 0.000 1.249 198 P CA -0.409 62.846 63.100 0.258 0.000 0.806 198 P CB 1.415 33.263 31.700 0.246 0.000 0.984 199 F N 4.599 124.629 119.950 0.132 0.000 2.430 199 F HA 0.377 4.840 4.527 -0.106 0.000 0.362 199 F C -0.689 175.169 175.800 0.097 0.000 1.103 199 F CA -0.733 57.290 58.000 0.037 0.000 1.045 199 F CB 0.829 39.725 39.000 -0.174 0.000 1.276 199 F HN 0.163 nan 8.300 nan 0.000 0.444 200 V N 4.076 123.888 119.914 -0.169 0.000 2.769 200 V HA 0.710 4.766 4.120 -0.107 0.000 0.312 200 V C -0.599 175.481 176.094 -0.024 0.000 1.058 200 V CA -0.880 61.432 62.300 0.020 0.000 0.952 200 V CB 2.000 33.947 31.823 0.207 0.000 1.019 200 V HN 0.791 nan 8.190 nan 0.000 0.445 201 M N 2.788 122.455 119.600 0.111 0.000 2.457 201 M HA 0.538 4.954 4.480 -0.107 0.000 0.300 201 M C -0.841 175.406 176.300 -0.088 0.000 1.141 201 M CA -0.571 54.738 55.300 0.014 0.000 0.901 201 M CB 2.712 35.297 32.600 -0.026 0.000 1.687 201 M HN 0.789 nan 8.290 nan 0.000 0.449 202 K N 1.327 121.430 120.400 -0.494 0.000 2.253 202 K HA 0.376 4.632 4.320 -0.107 0.000 0.277 202 K C 0.197 176.542 176.600 -0.424 0.000 1.053 202 K CA -0.145 55.612 56.287 -0.884 0.000 0.892 202 K CB 1.593 33.071 32.500 -1.702 0.000 1.102 202 K HN 0.767 nan 8.250 nan 0.000 0.469 203 S N 3.750 119.319 115.700 -0.219 0.000 2.154 203 S HA -0.173 4.233 4.470 -0.107 0.000 0.154 203 S C 0.888 175.385 174.600 -0.172 0.000 1.392 203 S CA 1.319 59.438 58.200 -0.134 0.000 2.418 203 S CB -0.436 62.770 63.200 0.011 0.000 0.325 203 S HN 1.046 nan 8.310 nan 0.000 0.348 204 N N 0.487 119.167 118.700 -0.033 0.000 2.231 204 N HA -0.376 4.299 4.740 -0.107 0.000 0.232 204 N C -0.297 175.188 175.510 -0.041 0.000 1.357 204 N CA 1.238 54.278 53.050 -0.018 0.000 0.795 204 N CB -1.597 36.903 38.487 0.022 0.000 1.266 204 N HN 0.625 nan 8.380 nan 0.000 0.616 205 N N -1.043 117.604 118.700 -0.087 0.000 2.725 205 N HA -0.173 4.503 4.740 -0.107 0.000 0.249 205 N C -0.862 174.538 175.510 -0.183 0.000 1.103 205 N CA 1.390 54.351 53.050 -0.147 0.000 0.707 205 N CB -0.809 37.624 38.487 -0.091 0.000 1.043 205 N HN 0.591 nan 8.380 nan 0.000 0.553 206 R N -1.106 119.289 120.500 -0.175 0.000 2.674 206 R HA 0.486 4.762 4.340 -0.107 0.000 0.266 206 R C -0.414 175.660 176.300 -0.376 0.000 1.016 206 R CA -0.551 55.409 56.100 -0.233 0.000 1.062 206 R CB 0.795 30.899 30.300 -0.326 0.000 1.142 206 R HN 0.099 nan 8.270 nan 0.000 0.517 207 W N 1.070 122.203 121.300 -0.279 0.000 2.433 207 W HA 0.347 4.947 4.660 -0.100 0.000 0.315 207 W C -0.648 175.572 176.519 -0.498 0.000 1.087 207 W CA -0.123 57.059 57.345 -0.272 0.000 1.205 207 W CB 0.753 30.030 29.460 -0.305 0.000 1.288 207 W HN 0.386 nan 8.180 nan 0.000 0.504 208 Y N 1.171 121.434 120.300 -0.062 0.000 2.446 208 Y HA 0.235 4.722 4.550 -0.106 0.000 0.345 208 Y C 0.085 175.953 175.900 -0.054 0.000 0.984 208 Y CA -1.345 56.697 58.100 -0.096 0.000 1.058 208 Y CB 2.004 40.419 38.460 -0.074 0.000 1.220 208 Y HN 0.291 nan 8.280 nan 0.000 0.455 209 Q N 3.368 123.223 119.800 0.092 0.000 2.361 209 Q HA 0.202 4.478 4.340 -0.107 0.000 0.250 209 Q C -0.013 176.116 176.000 0.216 0.000 1.023 209 Q CA -0.415 55.461 55.803 0.122 0.000 0.915 209 Q CB 0.649 29.430 28.738 0.072 0.000 1.238 209 Q HN 0.763 nan 8.270 nan 0.000 0.451 210 M N 1.978 121.749 119.600 0.285 0.000 2.435 210 M HA 0.271 4.686 4.480 -0.107 0.000 0.265 210 M C 0.760 177.304 176.300 0.406 0.000 1.104 210 M CA 0.573 56.031 55.300 0.264 0.000 1.140 210 M CB -0.059 32.647 32.600 0.177 0.000 1.372 210 M HN 0.561 nan 8.290 nan 0.000 0.456 211 G N 0.290 109.410 108.800 0.533 0.000 2.694 211 G HA2 0.732 4.628 3.960 -0.107 0.000 0.290 211 G HA3 0.732 4.628 3.960 -0.107 0.000 0.290 211 G C -1.425 173.689 174.900 0.357 0.000 1.386 211 G CA -0.627 44.721 45.100 0.412 0.000 0.872 211 G HN 0.132 nan 8.290 nan 0.000 0.475 212 I N 0.717 121.465 120.570 0.298 0.000 2.436 212 I HA 0.246 4.352 4.170 -0.107 0.000 0.289 212 I C -0.020 176.280 176.117 0.305 0.000 1.010 212 I CA -1.094 60.379 61.300 0.290 0.000 1.098 212 I CB 2.309 40.435 38.000 0.209 0.000 1.266 212 I HN 0.103 nan 8.210 nan 0.000 0.434 213 V N 5.235 125.343 119.914 0.323 0.000 2.441 213 V HA -0.071 3.985 4.120 -0.107 0.000 0.279 213 V C 1.100 177.259 176.094 0.109 0.000 0.990 213 V CA 0.685 63.052 62.300 0.110 0.000 1.116 213 V CB 0.472 32.400 31.823 0.175 0.000 0.977 213 V HN 0.981 nan 8.190 nan 0.000 0.470 214 S N 5.837 121.520 115.700 -0.029 0.000 2.370 214 S HA 0.224 4.630 4.470 -0.107 0.000 0.214 214 S C 0.257 175.015 174.600 0.263 0.000 1.033 214 S CA 0.227 58.557 58.200 0.216 0.000 0.941 214 S CB 0.338 63.665 63.200 0.212 0.000 0.886 214 S HN 0.877 nan 8.310 nan 0.000 0.521 215 W N -0.729 120.533 121.300 -0.064 0.000 3.005 215 W HA 0.620 5.215 4.660 -0.107 0.000 0.343 215 W C -0.701 175.790 176.519 -0.047 0.000 1.243 215 W CA -0.711 56.577 57.345 -0.095 0.000 1.186 215 W CB 0.414 29.808 29.460 -0.110 0.000 1.453 215 W HN 0.434 nan 8.180 nan 0.000 0.575 216 G N 0.671 109.673 108.800 0.336 0.000 2.632 216 G HA2 0.482 4.378 3.960 -0.107 0.000 0.292 216 G HA3 0.482 4.378 3.960 -0.107 0.000 0.292 216 G C -1.861 173.193 174.900 0.257 0.000 1.465 216 G CA -0.868 44.352 45.100 0.200 0.000 0.824 216 G HN 0.496 nan 8.290 nan 0.000 0.509 220 c N 0.598 119.220 118.600 0.037 0.000 3.090 220 c HA 0.737 5.242 4.570 -0.107 0.000 0.227 220 c C 0.018 174.128 174.090 0.034 0.000 1.753 220 c CA -0.579 55.774 56.329 0.040 0.000 1.152 220 c CB -1.061 41.476 42.510 0.046 0.000 2.036 220 c HN 0.656 nan 8.230 nan 0.000 0.610 221 R N -0.157 120.334 120.500 -0.015 0.000 2.824 221 R HA 0.168 4.444 4.340 -0.107 0.000 0.267 221 R C -2.034 174.230 176.300 -0.059 0.000 1.035 221 R CA -0.751 55.334 56.100 -0.025 0.000 0.887 221 R CB 0.798 31.086 30.300 -0.020 0.000 1.262 221 R HN 0.220 nan 8.270 nan 0.000 0.487 222 D N 0.450 120.826 120.400 -0.041 0.000 2.450 222 D HA 0.317 4.893 4.640 -0.107 0.000 0.247 222 D C 1.190 177.437 176.300 -0.088 0.000 1.162 222 D CA 2.039 56.010 54.000 -0.049 0.000 0.879 222 D CB 0.756 41.547 40.800 -0.016 0.000 1.163 222 D HN 0.747 nan 8.370 nan 0.000 0.472 223 G N 1.506 110.211 108.800 -0.157 0.000 2.176 223 G HA2 -0.259 3.637 3.960 -0.107 0.000 0.253 223 G HA3 -0.259 3.637 3.960 -0.107 0.000 0.253 223 G C 0.307 174.988 174.900 -0.365 0.000 0.979 223 G CA 0.002 44.987 45.100 -0.191 0.000 0.641 223 G HN 0.374 nan 8.290 nan 0.000 0.530 224 K N -0.354 119.791 120.400 -0.424 0.000 2.166 224 K HA 0.791 5.047 4.320 -0.107 0.000 0.245 224 K C -0.589 175.609 176.600 -0.670 0.000 0.967 224 K CA -0.659 55.415 56.287 -0.354 0.000 0.863 224 K CB 1.264 33.702 32.500 -0.103 0.000 1.107 224 K HN 0.273 nan 8.250 nan 0.000 0.436 225 Y N -1.561 118.777 120.300 0.064 0.000 2.576 225 Y HA 0.468 4.953 4.550 -0.107 0.000 0.346 225 Y C 0.837 176.666 175.900 -0.119 0.000 1.018 225 Y CA -1.281 56.791 58.100 -0.048 0.000 1.050 225 Y CB 2.060 40.420 38.460 -0.167 0.000 1.280 225 Y HN 0.658 nan 8.280 nan 0.000 0.474 226 G N 0.943 109.724 108.800 -0.033 0.000 2.395 226 G HA2 0.495 4.391 3.960 -0.107 0.000 0.283 226 G HA3 0.495 4.391 3.960 -0.107 0.000 0.283 226 G C -1.592 172.905 174.900 -0.671 0.000 1.178 226 G CA -0.157 44.772 45.100 -0.285 0.000 0.837 226 G HN 0.314 nan 8.290 nan 0.000 0.518 227 F N 0.571 119.906 119.950 -1.025 0.000 2.443 227 F HA 0.571 5.034 4.527 -0.108 0.000 0.335 227 F C -0.430 174.680 175.800 -1.150 0.000 1.104 227 F CA -0.427 56.918 58.000 -1.092 0.000 1.013 227 F CB 2.061 40.056 39.000 -1.676 0.000 1.136 227 F HN 0.346 nan 8.300 nan 0.000 0.470 228 Y N 0.040 119.955 120.300 -0.642 0.000 2.499 228 Y HA 0.401 4.886 4.550 -0.108 0.000 0.347 228 Y C 0.181 175.802 175.900 -0.465 0.000 0.987 228 Y CA -1.342 56.366 58.100 -0.654 0.000 1.044 228 Y CB 1.667 39.366 38.460 -1.268 0.000 1.245 228 Y HN 0.384 nan 8.280 nan 0.000 0.461 229 T N 2.609 117.165 114.554 0.002 0.000 2.888 229 T HA -0.052 4.234 4.350 -0.107 0.000 0.301 229 T C -0.148 174.687 174.700 0.226 0.000 1.001 229 T CA -0.066 62.118 62.100 0.141 0.000 1.147 229 T CB -0.193 68.784 68.868 0.182 0.000 0.931 229 T HN 0.477 nan 8.240 nan 0.000 0.541 230 H N 4.756 123.970 119.070 0.240 0.000 3.157 230 H HA 0.121 4.613 4.556 -0.106 0.000 0.260 230 H C 1.076 176.573 175.328 0.282 0.000 1.232 230 H CA -0.403 55.875 56.048 0.383 0.000 1.488 230 H CB -0.072 29.875 29.762 0.308 0.000 1.548 230 H HN 0.398 nan 8.280 nan 0.000 0.487 231 V N 6.094 126.232 119.914 0.372 0.000 2.282 231 V HA -0.325 3.731 4.120 -0.107 0.000 0.249 231 V C 2.246 178.546 176.094 0.343 0.000 1.057 231 V CA 2.086 64.582 62.300 0.327 0.000 1.032 231 V CB -0.935 31.055 31.823 0.279 0.000 0.645 231 V HN 0.614 nan 8.190 nan 0.000 0.447 232 F N 1.438 121.577 119.950 0.315 0.000 2.126 232 F HA -0.166 4.296 4.527 -0.108 0.000 0.299 232 F C 2.532 178.488 175.800 0.261 0.000 1.096 232 F CA 1.635 59.799 58.000 0.274 0.000 1.255 232 F CB -0.435 38.703 39.000 0.230 0.000 0.997 232 F HN -0.006 nan 8.300 nan 0.000 0.479 233 R N 0.066 120.514 120.500 -0.086 0.000 2.303 233 R HA -0.072 4.204 4.340 -0.107 0.000 0.225 233 R C 1.222 177.408 176.300 -0.189 0.000 1.114 233 R CA 1.145 57.036 56.100 -0.347 0.000 1.007 233 R CB -0.385 29.726 30.300 -0.315 0.000 0.861 233 R HN 0.381 nan 8.270 nan 0.000 0.471 234 L N -0.561 120.646 121.223 -0.025 0.000 3.069 234 L HA 0.175 4.451 4.340 -0.107 0.000 0.271 234 L C 1.749 178.707 176.870 0.146 0.000 1.201 234 L CA -0.137 54.783 54.840 0.134 0.000 1.015 234 L CB 0.300 42.527 42.059 0.280 0.000 1.371 234 L HN -0.077 nan 8.230 nan 0.000 0.574 235 K N 0.844 121.237 120.400 -0.011 0.000 2.209 235 K HA -0.177 4.079 4.320 -0.107 0.000 0.204 235 K C 1.686 178.277 176.600 -0.015 0.000 1.048 235 K CA 1.190 57.491 56.287 0.022 0.000 0.940 235 K CB 0.319 32.858 32.500 0.065 0.000 0.729 235 K HN 0.054 nan 8.250 nan 0.000 0.451 236 K N -0.268 120.115 120.400 -0.028 0.000 2.097 236 K HA -0.173 4.083 4.320 -0.107 0.000 0.206 236 K C 1.362 177.942 176.600 -0.033 0.000 1.049 236 K CA 1.422 57.693 56.287 -0.027 0.000 0.933 236 K CB -0.511 31.983 32.500 -0.011 0.000 0.717 236 K HN 0.362 nan 8.250 nan 0.000 0.442 237 W N 0.970 122.205 121.300 -0.108 0.000 2.388 237 W HA -0.002 4.593 4.660 -0.108 0.000 0.294 237 W C 1.374 177.786 176.519 -0.178 0.000 1.212 237 W CA 1.046 58.287 57.345 -0.173 0.000 1.271 237 W CB -0.097 29.181 29.460 -0.303 0.000 1.126 237 W HN -0.053 nan 8.180 nan 0.000 0.535 238 I N 0.576 120.921 120.570 -0.375 0.000 2.202 238 I HA -0.338 3.768 4.170 -0.107 0.000 0.242 238 I C 2.515 178.295 176.117 -0.561 0.000 1.091 238 I CA 1.625 62.583 61.300 -0.569 0.000 1.368 238 I CB -0.730 37.153 38.000 -0.196 0.000 1.058 238 I HN 0.066 nan 8.210 nan 0.000 0.410 239 Q N 1.172 120.763 119.800 -0.349 0.000 2.020 239 Q HA -0.235 4.041 4.340 -0.107 0.000 0.202 239 Q C 2.252 178.032 176.000 -0.367 0.000 0.982 239 Q CA 1.902 57.526 55.803 -0.300 0.000 0.838 239 Q CB -0.215 28.422 28.738 -0.168 0.000 0.899 239 Q HN 0.542 nan 8.270 nan 0.000 0.423 240 K N 0.129 120.313 120.400 -0.360 0.000 2.103 240 K HA -0.131 4.125 4.320 -0.107 0.000 0.207 240 K C 1.976 178.278 176.600 -0.497 0.000 1.048 240 K CA 1.640 57.711 56.287 -0.360 0.000 0.930 240 K CB -0.466 31.877 32.500 -0.262 0.000 0.716 240 K HN 0.012 nan 8.250 nan 0.000 0.444 241 V N 2.101 121.595 119.914 -0.701 0.000 2.270 241 V HA -0.207 3.849 4.120 -0.107 0.000 0.245 241 V C 2.451 178.129 176.094 -0.694 0.000 1.043 241 V CA 1.584 63.434 62.300 -0.751 0.000 1.014 241 V CB -0.314 30.858 31.823 -1.085 0.000 0.645 241 V HN 0.292 nan 8.190 nan 0.000 0.447 242 I N 1.265 121.342 120.570 -0.822 0.000 2.226 242 I HA -0.203 3.903 4.170 -0.107 0.000 0.245 242 I C 1.450 177.341 176.117 -0.376 0.000 1.100 242 I CA 1.781 62.596 61.300 -0.809 0.000 1.374 242 I CB -0.438 37.011 38.000 -0.919 0.000 1.057 242 I HN 0.544 nan 8.210 nan 0.000 0.413 243 D N -0.468 119.728 120.400 -0.341 0.000 2.690 243 D HA -0.052 4.524 4.640 -0.107 0.000 0.236 243 D C 1.056 177.198 176.300 -0.264 0.000 1.218 243 D CA -0.016 53.849 54.000 -0.226 0.000 0.829 243 D CB 0.221 40.914 40.800 -0.178 0.000 1.009 243 D HN 0.420 nan 8.370 nan 0.000 0.482 244 Q N -1.008 118.573 119.800 -0.365 0.000 2.563 244 Q HA 0.194 4.470 4.340 -0.107 0.000 0.236 244 Q C 0.268 175.922 176.000 -0.576 0.000 0.792 244 Q CA 0.055 55.511 55.803 -0.579 0.000 0.960 244 Q CB 0.327 28.509 28.738 -0.927 0.000 1.304 244 Q HN 0.303 nan 8.270 nan 0.000 0.566 245 F N -0.064 119.865 119.950 -0.035 0.000 2.767 245 F HA 0.430 4.893 4.527 -0.107 0.000 0.323 245 F C 1.070 177.011 175.800 0.235 0.000 1.091 245 F CA -0.291 57.767 58.000 0.097 0.000 1.192 245 F CB 0.860 39.945 39.000 0.141 0.000 1.056 245 F HN 0.053 nan 8.300 nan 0.000 0.571 246 G N 0.627 109.667 108.800 0.399 0.000 2.634 246 G HA2 0.426 4.322 3.960 -0.107 0.000 0.255 246 G HA3 0.426 4.322 3.960 -0.107 0.000 0.255 246 G C -0.709 174.429 174.900 0.397 0.000 1.205 246 G CA 0.112 45.601 45.100 0.649 0.000 0.884 246 G HN 0.109 nan 8.290 nan 0.000 0.549 247 E N 0.000 120.503 120.200 0.506 0.000 2.725 247 E HA 0.000 4.286 4.350 -0.107 0.000 0.291 247 E CA 0.000 56.563 56.400 0.271 0.000 0.976 247 E CB 0.000 29.780 29.700 0.133 0.000 0.812 247 E HN 0.000 nan 8.360 nan 0.000 0.440