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 1ln3_1_B DATA FIRST_RESID 8 DATA SEQUENCE FSEEQFWEAC AELQQPALAG ADWQLLVETS GISIYRLLDK KTGLYEYKVF DATA SEQUENCE GVLEDCSPTL LADIYXDSDY RKQWDQYVKE LYEQECNGET VVYWEVKYPF DATA SEQUENCE PXSNRDYVYL RQRRDLDXEG RKIHVILARS TSXPQLGERS GVIRVKQYKQ DATA SEQUENCE SLAIESDGKK GSKVFXYYFD NPGGQIPSWL INWAAKNGVP NFLKDXARAC DATA SEQUENCE QNY 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 8 F HA 0.000 nan 4.527 nan 0.000 0.279 8 F C 0.000 175.902 175.800 0.169 0.000 0.967 8 F CA 0.000 58.061 58.000 0.102 0.000 1.383 8 F CB 0.000 39.084 39.000 0.140 0.000 1.145 9 S N 1.160 117.072 115.700 0.353 0.000 2.669 9 S HA 0.303 4.773 4.470 0.000 0.000 0.270 9 S C 0.773 175.585 174.600 0.352 0.000 1.225 9 S CA -0.500 57.865 58.200 0.276 0.000 0.991 9 S CB 2.068 65.385 63.200 0.194 0.000 0.987 9 S HN 0.803 nan 8.310 nan 0.000 0.552 10 E N 0.153 120.525 120.200 0.287 0.000 2.107 10 E HA -0.137 4.213 4.350 0.000 0.000 0.191 10 E C 1.963 178.803 176.600 0.399 0.000 0.982 10 E CA 0.833 57.413 56.400 0.300 0.000 0.809 10 E CB -0.107 29.756 29.700 0.270 0.000 0.756 10 E HN 0.877 nan 8.360 nan 0.000 0.459 11 E N 0.807 121.220 120.200 0.355 0.000 2.058 11 E HA -0.287 4.063 4.350 0.000 0.000 0.194 11 E C 1.945 178.704 176.600 0.265 0.000 0.997 11 E CA 1.348 57.959 56.400 0.353 0.000 0.801 11 E CB 0.006 29.828 29.700 0.202 0.000 0.746 11 E HN 0.317 nan 8.360 nan 0.000 0.450 12 Q N -0.644 119.255 119.800 0.165 0.000 2.152 12 Q HA -0.193 4.147 4.340 0.000 0.000 0.206 12 Q C 2.089 178.037 176.000 -0.086 0.000 0.985 12 Q CA 1.792 57.606 55.803 0.019 0.000 0.863 12 Q CB -0.260 28.459 28.738 -0.032 0.000 0.904 12 Q HN 0.345 nan 8.270 nan 0.000 0.422 13 F N -1.028 118.834 119.950 -0.148 0.000 2.134 13 F HA -0.197 4.330 4.527 0.000 0.000 0.299 13 F C 1.842 177.456 175.800 -0.310 0.000 1.097 13 F CA 1.169 58.982 58.000 -0.312 0.000 1.264 13 F CB -0.449 38.247 39.000 -0.507 0.000 1.001 13 F HN 0.138 nan 8.300 nan 0.000 0.479 14 W N 0.320 121.721 121.300 0.168 0.000 2.358 14 W HA -0.136 4.524 4.660 0.000 0.000 0.303 14 W C 2.429 178.963 176.519 0.025 0.000 1.208 14 W CA 1.116 58.508 57.345 0.077 0.000 1.274 14 W CB -0.803 28.688 29.460 0.051 0.000 1.138 14 W HN -0.039 nan 8.180 nan 0.000 0.515 15 E N 0.445 120.770 120.200 0.210 0.000 2.108 15 E HA -0.311 4.039 4.350 0.000 0.000 0.203 15 E C 2.228 178.861 176.600 0.055 0.000 1.022 15 E CA 2.452 58.906 56.400 0.089 0.000 0.823 15 E CB -0.424 29.292 29.700 0.027 0.000 0.744 15 E HN 0.223 nan 8.360 nan 0.000 0.456 16 A N -0.378 122.481 122.820 0.066 0.000 1.872 16 A HA -0.155 4.165 4.320 0.000 0.000 0.214 16 A C 2.459 180.107 177.584 0.107 0.000 1.187 16 A CA 1.152 53.279 52.037 0.150 0.000 0.614 16 A CB -0.915 18.138 19.000 0.089 0.000 0.826 16 A HN 0.494 nan 8.150 nan 0.000 0.442 17 C N -0.841 118.506 119.300 0.078 0.000 2.396 17 C HA -0.090 4.370 4.460 0.000 0.000 0.277 17 C C 3.213 178.248 174.990 0.074 0.000 1.231 17 C CA 0.981 60.052 59.018 0.088 0.000 1.775 17 C CB -1.361 26.463 27.740 0.141 0.000 2.036 17 C HN 0.673 nan 8.230 nan 0.000 0.484 18 A N 0.351 123.207 122.820 0.061 0.000 1.824 18 A HA -0.200 4.120 4.320 0.000 0.000 0.215 18 A C 2.007 179.489 177.584 -0.171 0.000 1.209 18 A CA 1.697 53.723 52.037 -0.018 0.000 0.614 18 A CB -0.856 18.138 19.000 -0.010 0.000 0.852 18 A HN 0.672 nan 8.150 nan 0.000 0.447 19 E N -0.508 119.462 120.200 -0.384 0.000 2.284 19 E HA -0.240 4.110 4.350 0.000 0.000 0.200 19 E C 1.799 178.062 176.600 -0.562 0.000 1.008 19 E CA 1.171 57.144 56.400 -0.712 0.000 0.829 19 E CB -0.408 28.312 29.700 -1.632 0.000 0.744 19 E HN 0.466 nan 8.360 nan 0.000 0.491 20 L N 1.355 122.386 121.223 -0.320 0.000 2.042 20 L HA -0.241 4.099 4.340 0.000 0.000 0.210 20 L C 2.226 179.088 176.870 -0.014 0.000 1.076 20 L CA 1.833 56.659 54.840 -0.023 0.000 0.749 20 L CB -0.372 41.724 42.059 0.062 0.000 0.893 20 L HN 0.018 nan 8.230 nan 0.000 0.432 21 Q N -0.601 119.170 119.800 -0.048 0.000 2.020 21 Q HA -0.083 4.257 4.340 0.000 0.000 0.198 21 Q C 0.854 176.809 176.000 -0.074 0.000 0.974 21 Q CA 1.149 56.928 55.803 -0.040 0.000 0.829 21 Q CB -0.028 28.692 28.738 -0.031 0.000 0.894 21 Q HN 0.624 nan 8.270 nan 0.000 0.433 22 Q N 0.031 119.758 119.800 -0.122 0.000 2.305 22 Q HA 0.366 4.707 4.340 0.000 0.000 0.271 22 Q C -2.659 173.207 176.000 -0.223 0.000 1.046 22 Q CA -2.054 53.655 55.803 -0.157 0.000 0.798 22 Q CB 2.520 31.180 28.738 -0.131 0.000 1.286 22 Q HN -0.155 nan 8.270 nan 0.000 0.435 23 P HA 0.232 nan 4.420 nan 0.000 0.269 23 P C -1.438 175.683 177.300 -0.299 0.000 1.215 23 P CA -0.095 62.770 63.100 -0.392 0.000 0.780 23 P CB 0.868 32.009 31.700 -0.931 0.000 0.898 24 A N 2.985 125.656 122.820 -0.249 0.000 2.431 24 A HA 0.524 4.844 4.320 0.000 0.000 0.318 24 A C 0.021 177.415 177.584 -0.316 0.000 1.330 24 A CA -0.315 51.592 52.037 -0.217 0.000 0.804 24 A CB -0.445 18.462 19.000 -0.155 0.000 1.135 24 A HN 0.552 nan 8.150 nan 0.000 0.483 25 L N 1.035 122.101 121.223 -0.261 0.000 3.689 25 L HA 0.219 4.559 4.340 0.000 0.000 0.344 25 L C 1.880 178.795 176.870 0.075 0.000 1.221 25 L CA 0.512 55.229 54.840 -0.206 0.000 1.171 25 L CB 0.019 41.857 42.059 -0.370 0.000 1.540 25 L HN 0.577 nan 8.230 nan 0.000 0.631 26 A N 1.058 123.887 122.820 0.014 0.000 1.873 26 A HA 0.023 4.343 4.320 0.000 0.000 0.215 26 A C 2.179 179.815 177.584 0.086 0.000 1.186 26 A CA 1.801 53.861 52.037 0.038 0.000 0.616 26 A CB -0.962 18.034 19.000 -0.005 0.000 0.823 26 A HN 0.365 nan 8.150 nan 0.000 0.442 27 G N -1.221 107.637 108.800 0.096 0.000 2.653 27 G HA2 0.332 4.292 3.960 0.000 0.000 0.212 27 G HA3 0.332 4.292 3.960 0.000 0.000 0.212 27 G C 0.482 175.459 174.900 0.127 0.000 1.138 27 G CA 1.181 46.340 45.100 0.097 0.000 0.782 27 G HN 0.965 nan 8.290 nan 0.000 0.535 28 A N -0.861 122.087 122.820 0.214 0.000 2.504 28 A HA 0.596 4.916 4.320 0.000 0.000 0.285 28 A C -0.442 177.218 177.584 0.127 0.000 1.261 28 A CA -0.452 51.672 52.037 0.146 0.000 0.741 28 A CB 0.740 19.792 19.000 0.087 0.000 1.327 28 A HN -0.058 nan 8.150 nan 0.000 0.441 29 D N -0.013 120.379 120.400 -0.013 0.000 2.690 29 D HA 0.090 4.731 4.640 0.000 0.000 0.236 29 D C -0.929 175.387 176.300 0.026 0.000 1.218 29 D CA -0.199 53.805 54.000 0.007 0.000 0.829 29 D CB -0.268 40.502 40.800 -0.050 0.000 1.009 29 D HN 0.377 nan 8.370 nan 0.000 0.482 30 W N 2.079 123.435 121.300 0.093 0.000 2.591 30 W HA 0.059 4.719 4.660 0.000 0.000 0.330 30 W C 0.827 177.485 176.519 0.231 0.000 1.435 30 W CA -0.142 57.300 57.345 0.162 0.000 1.350 30 W CB 0.231 29.788 29.460 0.161 0.000 1.434 30 W HN -0.054 nan 8.180 nan 0.000 0.553 31 Q N 3.043 123.067 119.800 0.374 0.000 2.245 31 Q HA 0.423 4.763 4.340 0.000 0.000 0.256 31 Q C -0.320 175.829 176.000 0.247 0.000 0.942 31 Q CA -1.404 54.571 55.803 0.287 0.000 0.896 31 Q CB 2.131 30.955 28.738 0.144 0.000 1.272 31 Q HN 0.380 nan 8.270 nan 0.000 0.442 32 L N 1.968 123.227 121.223 0.060 0.000 2.472 32 L HA 0.140 4.480 4.340 0.000 0.000 0.260 32 L C -0.048 176.729 176.870 -0.154 0.000 1.209 32 L CA 0.590 55.216 54.840 -0.357 0.000 0.817 32 L CB 0.705 42.528 42.059 -0.393 0.000 1.106 32 L HN 0.822 nan 8.230 nan 0.000 0.479 33 L N 1.909 123.020 121.223 -0.186 0.000 3.481 33 L HA 0.473 4.813 4.340 0.000 0.000 0.338 33 L C -1.093 175.723 176.870 -0.090 0.000 1.039 33 L CA 0.177 54.965 54.840 -0.087 0.000 1.313 33 L CB 0.707 42.742 42.059 -0.039 0.000 2.046 33 L HN 0.363 nan 8.230 nan 0.000 0.609 34 V N 0.353 120.196 119.914 -0.118 0.000 3.120 34 V HA 0.578 4.698 4.120 0.000 0.000 0.303 34 V C -1.348 174.697 176.094 -0.082 0.000 1.238 34 V CA -0.644 61.602 62.300 -0.090 0.000 1.008 34 V CB 2.254 34.028 31.823 -0.082 0.000 1.064 34 V HN 0.150 nan 8.190 nan 0.000 0.434 35 E N 0.779 120.948 120.200 -0.053 0.000 2.304 35 E HA 0.744 5.094 4.350 0.000 0.000 0.277 35 E C -1.566 175.022 176.600 -0.020 0.000 0.898 35 E CA -0.594 55.791 56.400 -0.025 0.000 0.764 35 E CB 2.636 32.324 29.700 -0.019 0.000 1.216 35 E HN 0.718 nan 8.360 nan 0.000 0.419 36 T N 0.181 114.732 114.554 -0.005 0.000 2.977 36 T HA 0.076 4.426 4.350 0.000 0.000 0.345 36 T C -0.482 174.221 174.700 0.005 0.000 1.562 36 T CA -0.436 61.659 62.100 -0.008 0.000 1.090 36 T CB 1.413 70.269 68.868 -0.019 0.000 1.383 36 T HN 0.701 nan 8.240 nan 0.000 0.484 37 S N 0.445 116.145 115.700 0.001 0.000 3.367 37 S HA -0.095 4.375 4.470 0.000 0.000 0.375 37 S C 1.136 175.747 174.600 0.018 0.000 0.962 37 S CA 1.209 59.412 58.200 0.004 0.000 1.229 37 S CB -2.201 60.997 63.200 -0.003 0.000 0.905 37 S HN 2.661 nan 8.310 nan 0.000 0.482 38 G N -0.196 108.618 108.800 0.024 0.000 2.367 38 G HA2 -0.135 3.825 3.960 0.000 0.000 0.295 38 G HA3 -0.135 3.825 3.960 0.000 0.000 0.295 38 G C -0.207 174.730 174.900 0.061 0.000 1.019 38 G CA 0.262 45.387 45.100 0.041 0.000 1.224 38 G HN 0.958 nan 8.290 nan 0.000 0.510 39 I N -0.340 120.268 120.570 0.063 0.000 2.802 39 I HA 0.583 4.753 4.170 0.000 0.000 0.298 39 I C -0.093 176.082 176.117 0.096 0.000 1.176 39 I CA -0.831 60.521 61.300 0.087 0.000 1.025 39 I CB 2.376 40.408 38.000 0.054 0.000 1.243 39 I HN 0.185 nan 8.210 nan 0.000 0.424 40 S N 6.287 122.090 115.700 0.172 0.000 2.736 40 S HA 0.624 5.094 4.470 0.000 0.000 0.285 40 S C -0.551 174.184 174.600 0.224 0.000 1.163 40 S CA -0.501 57.794 58.200 0.158 0.000 1.025 40 S CB 1.548 64.912 63.200 0.274 0.000 1.030 40 S HN 0.339 nan 8.310 nan 0.000 0.486 41 I N 3.549 124.146 120.570 0.045 0.000 2.339 41 I HA 0.434 4.604 4.170 0.000 0.000 0.290 41 I C -1.016 175.130 176.117 0.049 0.000 0.994 41 I CA -0.640 60.736 61.300 0.127 0.000 1.191 41 I CB 0.859 38.898 38.000 0.065 0.000 1.343 41 I HN 0.542 nan 8.210 nan 0.000 0.458 42 Y N 5.439 125.919 120.300 0.299 0.000 2.534 42 Y HA 0.684 5.234 4.550 0.000 0.000 0.329 42 Y C 0.287 176.446 175.900 0.432 0.000 1.154 42 Y CA -0.773 57.556 58.100 0.382 0.000 1.192 42 Y CB 1.488 40.246 38.460 0.497 0.000 1.275 42 Y HN 0.510 nan 8.280 nan 0.000 0.491 43 R N 0.797 121.599 120.500 0.502 0.000 2.739 43 R HA 0.786 5.126 4.340 0.000 0.000 0.271 43 R C -2.509 173.717 176.300 -0.124 0.000 1.010 43 R CA -1.084 55.075 56.100 0.098 0.000 0.897 43 R CB 1.605 31.722 30.300 -0.305 0.000 1.236 43 R HN 0.555 nan 8.270 nan 0.000 0.466 44 L N 2.345 123.240 121.223 -0.547 0.000 2.376 44 L HA 0.463 4.803 4.340 0.000 0.000 0.275 44 L C -1.388 175.185 176.870 -0.496 0.000 0.987 44 L CA -0.993 53.399 54.840 -0.747 0.000 0.828 44 L CB 1.853 43.013 42.059 -1.498 0.000 1.249 44 L HN 0.756 nan 8.230 nan 0.000 0.409 45 L N 3.790 124.701 121.223 -0.520 0.000 2.399 45 L HA 0.495 4.835 4.340 0.000 0.000 0.266 45 L C -0.433 176.152 176.870 -0.475 0.000 1.114 45 L CA 0.341 54.691 54.840 -0.816 0.000 0.804 45 L CB 1.168 42.774 42.059 -0.754 0.000 1.146 45 L HN 0.767 nan 8.230 nan 0.000 0.451 46 D N 1.971 122.129 120.400 -0.404 0.000 2.683 46 D HA 0.202 4.842 4.640 0.000 0.000 0.309 46 D C 0.838 177.031 176.300 -0.178 0.000 1.238 46 D CA -0.190 53.674 54.000 -0.227 0.000 0.936 46 D CB 0.171 40.889 40.800 -0.135 0.000 1.001 46 D HN 0.613 nan 8.370 nan 0.000 0.505 47 K N 0.513 120.804 120.400 -0.181 0.000 2.303 47 K HA -0.307 4.013 4.320 0.000 0.000 0.208 47 K C 1.492 178.043 176.600 -0.082 0.000 1.035 47 K CA 1.400 57.612 56.287 -0.125 0.000 0.934 47 K CB 0.061 32.502 32.500 -0.099 0.000 0.759 47 K HN 0.328 nan 8.250 nan 0.000 0.490 48 K N -0.449 119.908 120.400 -0.071 0.000 2.103 48 K HA -0.066 4.254 4.320 0.000 0.000 0.204 48 K C 2.215 178.797 176.600 -0.030 0.000 1.052 48 K CA 1.869 58.130 56.287 -0.043 0.000 0.945 48 K CB -0.054 32.424 32.500 -0.037 0.000 0.722 48 K HN 0.469 nan 8.250 nan 0.000 0.443 49 T N -4.308 110.228 114.554 -0.030 0.000 2.985 49 T HA 0.252 4.602 4.350 0.000 0.000 0.254 49 T C 1.383 176.080 174.700 -0.004 0.000 1.021 49 T CA 0.695 62.793 62.100 -0.003 0.000 0.957 49 T CB 0.736 69.623 68.868 0.031 0.000 1.047 49 T HN 0.284 nan 8.240 nan 0.000 0.511 50 G N 1.697 110.465 108.800 -0.054 0.000 2.205 50 G HA2 -0.220 3.740 3.960 0.000 0.000 0.261 50 G HA3 -0.220 3.740 3.960 0.000 0.000 0.261 50 G C 0.005 174.886 174.900 -0.032 0.000 0.980 50 G CA 0.286 45.349 45.100 -0.061 0.000 0.632 50 G HN 0.647 nan 8.290 nan 0.000 0.533 51 L N -0.031 121.202 121.223 0.016 0.000 2.417 51 L HA 0.575 4.915 4.340 0.000 0.000 0.268 51 L C 0.571 177.505 176.870 0.106 0.000 1.158 51 L CA -0.726 54.204 54.840 0.150 0.000 0.819 51 L CB 0.429 42.630 42.059 0.236 0.000 1.112 51 L HN 0.110 nan 8.230 nan 0.000 0.458 52 Y N 0.428 120.802 120.300 0.124 0.000 2.528 52 Y HA 0.428 4.978 4.550 0.000 0.000 0.335 52 Y C 0.043 176.046 175.900 0.172 0.000 1.093 52 Y CA -0.817 57.288 58.100 0.008 0.000 1.134 52 Y CB 1.645 39.983 38.460 -0.204 0.000 1.253 52 Y HN 0.474 nan 8.280 nan 0.000 0.478 53 E N 1.044 121.320 120.200 0.127 0.000 2.256 53 E HA 0.436 4.786 4.350 0.000 0.000 0.267 53 E C -1.732 174.917 176.600 0.082 0.000 0.892 53 E CA -0.861 55.714 56.400 0.291 0.000 0.775 53 E CB 2.261 32.119 29.700 0.262 0.000 1.207 53 E HN 0.463 nan 8.360 nan 0.000 0.420 54 Y N 0.354 120.829 120.300 0.291 0.000 2.602 54 Y HA 0.519 5.070 4.550 0.000 0.000 0.342 54 Y C -0.046 175.976 175.900 0.203 0.000 1.029 54 Y CA -0.897 57.393 58.100 0.317 0.000 1.080 54 Y CB 1.948 40.450 38.460 0.070 0.000 1.284 54 Y HN 0.207 nan 8.280 nan 0.000 0.485 55 K N 0.799 121.379 120.400 0.300 0.000 2.527 55 K HA 0.764 5.084 4.320 0.000 0.000 0.260 55 K C -1.955 174.514 176.600 -0.217 0.000 0.937 55 K CA -0.881 55.329 56.287 -0.130 0.000 0.826 55 K CB 3.087 35.433 32.500 -0.257 0.000 1.359 55 K HN 0.353 nan 8.250 nan 0.000 0.434 56 V N 3.123 122.671 119.914 -0.611 0.000 2.709 56 V HA 0.613 4.733 4.120 0.000 0.000 0.308 56 V C -1.271 174.520 176.094 -0.505 0.000 1.062 56 V CA -0.783 61.296 62.300 -0.367 0.000 0.901 56 V CB 1.175 32.857 31.823 -0.234 0.000 1.003 56 V HN 0.606 nan 8.190 nan 0.000 0.425 57 F N 1.338 121.392 119.950 0.174 0.000 2.629 57 F HA 1.001 5.528 4.527 0.000 0.000 0.316 57 F C 0.637 176.510 175.800 0.121 0.000 1.081 57 F CA -0.068 58.037 58.000 0.175 0.000 0.954 57 F CB 2.301 41.406 39.000 0.175 0.000 1.337 57 F HN 0.903 nan 8.300 nan 0.000 0.474 58 G N -0.246 108.739 108.800 0.308 0.000 2.325 58 G HA2 0.377 4.337 3.960 0.000 0.000 0.285 58 G HA3 0.377 4.337 3.960 0.000 0.000 0.285 58 G C -2.483 172.492 174.900 0.124 0.000 1.303 58 G CA -0.691 44.517 45.100 0.181 0.000 0.970 58 G HN 0.781 nan 8.290 nan 0.000 0.490 59 V N 0.085 120.050 119.914 0.085 0.000 2.876 59 V HA 0.730 4.850 4.120 0.000 0.000 0.312 59 V C -0.154 175.966 176.094 0.043 0.000 1.085 59 V CA -0.679 61.658 62.300 0.061 0.000 0.945 59 V CB 1.891 33.745 31.823 0.051 0.000 1.017 59 V HN 0.767 nan 8.190 nan 0.000 0.428 60 L N 3.898 125.141 121.223 0.034 0.000 2.433 60 L HA 0.445 4.785 4.340 0.000 0.000 0.256 60 L C 0.429 177.307 176.870 0.013 0.000 1.063 60 L CA -0.399 54.451 54.840 0.017 0.000 0.922 60 L CB 1.022 43.088 42.059 0.011 0.000 1.238 60 L HN 0.799 nan 8.230 nan 0.000 0.466 61 E N 0.585 120.792 120.200 0.012 0.000 2.409 61 E HA 0.106 4.456 4.350 0.000 0.000 0.257 61 E C -0.378 176.223 176.600 0.001 0.000 1.150 61 E CA -0.617 55.789 56.400 0.011 0.000 0.942 61 E CB 0.567 30.273 29.700 0.010 0.000 0.979 61 E HN 0.387 nan 8.360 nan 0.000 0.447 62 D N -1.289 119.112 120.400 0.002 0.000 3.028 62 D HA -0.152 4.488 4.640 0.000 0.000 0.207 62 D C -1.040 175.255 176.300 -0.008 0.000 1.100 62 D CA 0.822 54.819 54.000 -0.004 0.000 0.995 62 D CB -1.681 39.110 40.800 -0.014 0.000 1.108 62 D HN 0.398 nan 8.370 nan 0.000 0.421 63 C N 2.183 121.482 119.300 -0.001 0.000 2.789 63 C HA 0.391 4.851 4.460 0.000 0.000 0.324 63 C C 0.332 175.333 174.990 0.018 0.000 1.042 63 C CA -0.772 58.245 59.018 -0.002 0.000 1.396 63 C CB 0.407 28.136 27.740 -0.018 0.000 1.870 63 C HN 0.330 nan 8.230 nan 0.000 0.470 64 S N 3.560 119.276 115.700 0.028 0.000 2.537 64 S HA 0.142 4.612 4.470 0.000 0.000 0.286 64 S C -1.705 172.929 174.600 0.056 0.000 1.299 64 S CA -0.448 57.779 58.200 0.046 0.000 1.067 64 S CB 0.601 63.831 63.200 0.050 0.000 0.864 64 S HN 0.515 nan 8.310 nan 0.000 0.494 65 P HA -0.226 nan 4.420 nan 0.000 0.217 65 P C 1.863 179.216 177.300 0.088 0.000 1.162 65 P CA 1.893 65.085 63.100 0.153 0.000 0.901 65 P CB -0.204 31.633 31.700 0.228 0.000 0.793 66 T N -1.722 112.880 114.554 0.080 0.000 2.788 66 T HA -0.146 4.204 4.350 0.000 0.000 0.268 66 T C 1.680 176.316 174.700 -0.107 0.000 1.044 66 T CA 0.962 62.986 62.100 -0.125 0.000 1.139 66 T CB -0.767 68.145 68.868 0.073 0.000 0.867 66 T HN -0.065 nan 8.240 nan 0.000 0.454 67 L N 0.187 121.405 121.223 -0.007 0.000 2.023 67 L HA 0.089 4.429 4.340 0.000 0.000 0.205 67 L C 2.451 179.301 176.870 -0.035 0.000 1.073 67 L CA 1.304 56.157 54.840 0.021 0.000 0.745 67 L CB -0.485 41.610 42.059 0.059 0.000 0.900 67 L HN 0.315 nan 8.230 nan 0.000 0.435 68 L N 0.790 122.000 121.223 -0.022 0.000 1.997 68 L HA -0.257 4.083 4.340 0.000 0.000 0.216 68 L C 2.614 179.496 176.870 0.021 0.000 1.074 68 L CA 2.346 57.182 54.840 -0.005 0.000 0.763 68 L CB -1.119 40.950 42.059 0.018 0.000 0.890 68 L HN 0.307 nan 8.230 nan 0.000 0.434 69 A N -0.999 121.802 122.820 -0.032 0.000 1.948 69 A HA -0.283 4.037 4.320 0.000 0.000 0.220 69 A C 2.016 179.621 177.584 0.035 0.000 1.177 69 A CA 2.175 54.188 52.037 -0.040 0.000 0.636 69 A CB -0.983 17.836 19.000 -0.302 0.000 0.815 69 A HN 0.605 nan 8.150 nan 0.000 0.449 70 D N -0.583 119.814 120.400 -0.004 0.000 2.149 70 D HA -0.064 4.576 4.640 0.000 0.000 0.201 70 D C 1.699 178.041 176.300 0.070 0.000 0.972 70 D CA 0.845 54.880 54.000 0.057 0.000 0.835 70 D CB -0.260 40.603 40.800 0.105 0.000 0.966 70 D HN 0.353 nan 8.370 nan 0.000 0.476 71 I N 0.274 120.825 120.570 -0.031 0.000 2.179 71 I HA -0.172 3.998 4.170 0.000 0.000 0.242 71 I C 1.230 177.475 176.117 0.214 0.000 1.088 71 I CA 0.442 61.754 61.300 0.021 0.000 1.357 71 I CB -0.751 37.232 38.000 -0.028 0.000 1.051 71 I HN 0.031 nan 8.210 nan 0.000 0.409 75 S N 1.357 117.114 115.700 0.095 0.000 2.356 75 S HA -0.136 4.334 4.470 0.000 0.000 0.223 75 S C 1.355 175.957 174.600 0.003 0.000 1.032 75 S CA 0.930 59.134 58.200 0.006 0.000 1.005 75 S CB 0.140 63.349 63.200 0.014 0.000 0.867 75 S HN 0.519 nan 8.310 nan 0.000 0.449 76 D N 0.346 120.798 120.400 0.086 0.000 2.106 76 D HA -0.135 4.505 4.640 0.000 0.000 0.191 76 D C 1.696 178.092 176.300 0.161 0.000 0.997 76 D CA 1.273 55.335 54.000 0.104 0.000 0.834 76 D CB -0.456 40.422 40.800 0.130 0.000 0.956 76 D HN 0.401 nan 8.370 nan 0.000 0.448 77 Y N 1.394 121.755 120.300 0.100 0.000 2.242 77 Y HA -0.139 4.411 4.550 0.000 0.000 0.291 77 Y C 2.393 178.350 175.900 0.095 0.000 1.137 77 Y CA 1.219 59.436 58.100 0.196 0.000 1.181 77 Y CB -0.196 38.474 38.460 0.350 0.000 0.989 77 Y HN -0.207 nan 8.280 nan 0.000 0.527 78 R N 1.034 121.467 120.500 -0.111 0.000 2.073 78 R HA -0.112 4.228 4.340 0.000 0.000 0.234 78 R C 2.124 178.016 176.300 -0.679 0.000 1.134 78 R CA 1.875 57.596 56.100 -0.632 0.000 0.952 78 R CB -0.394 29.671 30.300 -0.392 0.000 0.850 78 R HN 0.231 nan 8.270 nan 0.000 0.433 79 K N 0.041 120.208 120.400 -0.388 0.000 2.152 79 K HA -0.210 4.110 4.320 0.000 0.000 0.206 79 K C 2.021 178.479 176.600 -0.236 0.000 1.048 79 K CA 1.618 57.711 56.287 -0.324 0.000 0.933 79 K CB -0.091 32.292 32.500 -0.195 0.000 0.721 79 K HN 0.417 nan 8.250 nan 0.000 0.447 80 Q N 0.004 119.703 119.800 -0.168 0.000 2.245 80 Q HA -0.116 4.224 4.340 0.000 0.000 0.201 80 Q C 1.521 177.512 176.000 -0.015 0.000 0.955 80 Q CA 0.966 56.742 55.803 -0.045 0.000 0.870 80 Q CB 0.261 29.061 28.738 0.103 0.000 0.945 80 Q HN 0.601 nan 8.270 nan 0.000 0.461 81 W N -0.910 120.268 121.300 -0.202 0.000 2.904 81 W HA 0.310 4.970 4.660 0.000 0.000 0.265 81 W C -0.084 176.388 176.519 -0.078 0.000 1.138 81 W CA -0.403 56.832 57.345 -0.182 0.000 1.455 81 W CB -0.144 29.118 29.460 -0.331 0.000 0.924 81 W HN -0.130 nan 8.180 nan 0.000 0.619 82 D N 3.394 123.419 120.400 -0.625 0.000 2.336 82 D HA 0.017 4.657 4.640 0.000 0.000 0.249 82 D C 1.239 177.484 176.300 -0.093 0.000 1.213 82 D CA 0.202 53.972 54.000 -0.382 0.000 0.870 82 D CB 1.416 41.827 40.800 -0.649 0.000 1.076 82 D HN 0.345 nan 8.370 nan 0.000 0.483 83 Q N 2.586 122.412 119.800 0.043 0.000 2.482 83 Q HA -0.051 4.289 4.340 0.000 0.000 0.209 83 Q C 0.269 176.123 176.000 -0.243 0.000 0.961 83 Q CA 0.899 56.631 55.803 -0.118 0.000 0.945 83 Q CB -0.044 28.591 28.738 -0.172 0.000 1.012 83 Q HN 0.511 nan 8.270 nan 0.000 0.515 84 Y N -0.178 120.143 120.300 0.035 0.000 2.458 84 Y HA 0.253 4.803 4.550 0.000 0.000 0.256 84 Y C 0.204 176.129 175.900 0.041 0.000 1.159 84 Y CA -0.619 57.512 58.100 0.052 0.000 1.261 84 Y CB 1.100 39.600 38.460 0.067 0.000 1.119 84 Y HN -0.082 nan 8.280 nan 0.000 0.524 85 V N 1.704 121.641 119.914 0.039 0.000 2.408 85 V HA 0.095 4.215 4.120 0.000 0.000 0.267 85 V C 1.033 177.051 176.094 -0.126 0.000 1.047 85 V CA -0.380 61.819 62.300 -0.169 0.000 0.937 85 V CB 1.348 32.866 31.823 -0.509 0.000 0.999 85 V HN 0.069 nan 8.190 nan 0.000 0.472 86 K N 3.821 124.188 120.400 -0.056 0.000 2.098 86 K HA 0.059 4.379 4.320 0.000 0.000 0.203 86 K C 0.575 177.164 176.600 -0.019 0.000 1.051 86 K CA 1.120 57.404 56.287 -0.006 0.000 0.957 86 K CB 0.275 32.816 32.500 0.068 0.000 0.738 86 K HN 0.731 nan 8.250 nan 0.000 0.447 87 E N -0.654 119.524 120.200 -0.036 0.000 2.347 87 E HA 0.442 4.792 4.350 0.000 0.000 0.285 87 E C -2.228 174.356 176.600 -0.026 0.000 0.925 87 E CA -0.589 55.834 56.400 0.040 0.000 0.779 87 E CB 1.033 30.861 29.700 0.213 0.000 1.233 87 E HN 0.037 nan 8.360 nan 0.000 0.414 88 L N 5.752 126.963 121.223 -0.019 0.000 2.516 88 L HA 0.750 5.090 4.340 0.000 0.000 0.267 88 L C -2.071 174.884 176.870 0.141 0.000 0.957 88 L CA -0.431 54.348 54.840 -0.101 0.000 0.860 88 L CB 1.267 43.013 42.059 -0.521 0.000 1.265 88 L HN 0.629 nan 8.230 nan 0.000 0.403 89 Y N 1.325 121.638 120.300 0.023 0.000 2.592 89 Y HA 0.780 5.330 4.550 0.000 0.000 0.334 89 Y C -1.175 174.755 175.900 0.049 0.000 1.136 89 Y CA -0.964 57.153 58.100 0.029 0.000 1.042 89 Y CB 1.217 39.697 38.460 0.033 0.000 1.325 89 Y HN 0.607 nan 8.280 nan 0.000 0.457 90 E N 2.244 122.513 120.200 0.116 0.000 2.243 90 E HA 0.595 4.945 4.350 0.000 0.000 0.260 90 E C -1.307 175.350 176.600 0.094 0.000 0.985 90 E CA -1.211 55.208 56.400 0.031 0.000 0.858 90 E CB 2.210 31.940 29.700 0.049 0.000 1.210 90 E HN 0.671 nan 8.360 nan 0.000 0.411 91 Q N -0.110 119.718 119.800 0.046 0.000 2.702 91 Q HA 0.341 4.681 4.340 0.000 0.000 0.289 91 Q C -1.382 174.644 176.000 0.044 0.000 0.923 91 Q CA -1.020 54.824 55.803 0.068 0.000 0.787 91 Q CB 1.173 29.968 28.738 0.094 0.000 1.476 91 Q HN 0.187 nan 8.270 nan 0.000 0.402 92 E N 0.556 120.784 120.200 0.048 0.000 2.231 92 E HA 0.512 4.862 4.350 0.000 0.000 0.277 92 E C -1.223 175.398 176.600 0.034 0.000 0.999 92 E CA -0.476 55.949 56.400 0.041 0.000 0.827 92 E CB 1.973 31.698 29.700 0.042 0.000 1.101 92 E HN 0.626 nan 8.360 nan 0.000 0.393 93 C N 4.575 123.894 119.300 0.030 0.000 2.522 93 C HA 0.341 4.801 4.460 0.000 0.000 0.344 93 C C 0.267 175.272 174.990 0.024 0.000 1.104 93 C CA -0.352 58.681 59.018 0.024 0.000 1.317 93 C CB -1.700 26.051 27.740 0.019 0.000 1.896 93 C HN 1.015 nan 8.230 nan 0.000 0.443 94 N N 2.377 121.091 118.700 0.023 0.000 1.597 94 N HA -0.206 4.534 4.740 0.000 0.000 0.143 94 N C 0.956 176.483 175.510 0.029 0.000 0.872 94 N CA 0.879 53.943 53.050 0.023 0.000 0.924 94 N CB -1.257 37.242 38.487 0.019 0.000 1.077 94 N HN 0.781 nan 8.380 nan 0.000 0.604 95 G N 0.197 109.017 108.800 0.033 0.000 2.551 95 G HA2 -0.016 3.944 3.960 0.000 0.000 0.216 95 G HA3 -0.016 3.944 3.960 0.000 0.000 0.216 95 G C 0.268 175.199 174.900 0.051 0.000 1.137 95 G CA 0.626 45.750 45.100 0.041 0.000 0.798 95 G HN 0.482 nan 8.290 nan 0.000 0.536 96 E N 0.019 120.250 120.200 0.051 0.000 2.391 96 E HA 0.335 4.685 4.350 0.000 0.000 0.255 96 E C -0.493 176.142 176.600 0.059 0.000 1.187 96 E CA 0.154 56.593 56.400 0.064 0.000 0.941 96 E CB 0.570 30.302 29.700 0.052 0.000 1.010 96 E HN -0.052 nan 8.360 nan 0.000 0.458 97 T N 1.010 115.607 114.554 0.072 0.000 2.779 97 T HA 0.374 4.724 4.350 0.000 0.000 0.280 97 T C -0.773 173.943 174.700 0.028 0.000 0.987 97 T CA -0.611 61.522 62.100 0.055 0.000 0.966 97 T CB 0.976 69.887 68.868 0.073 0.000 0.933 97 T HN 0.093 nan 8.240 nan 0.000 0.442 98 V N 4.203 124.109 119.914 -0.012 0.000 2.459 98 V HA 0.541 4.661 4.120 0.000 0.000 0.295 98 V C -0.076 175.921 176.094 -0.163 0.000 1.029 98 V CA -0.770 61.486 62.300 -0.074 0.000 0.874 98 V CB 1.823 33.621 31.823 -0.041 0.000 0.985 98 V HN 0.672 nan 8.190 nan 0.000 0.438 99 V N 4.255 123.953 119.914 -0.360 0.000 2.630 99 V HA 0.459 4.579 4.120 0.000 0.000 0.305 99 V C -1.000 174.844 176.094 -0.417 0.000 1.046 99 V CA -0.799 61.238 62.300 -0.438 0.000 0.934 99 V CB 1.745 33.214 31.823 -0.590 0.000 1.003 99 V HN 0.778 nan 8.190 nan 0.000 0.451 100 Y N 3.602 123.655 120.300 -0.412 0.000 2.341 100 Y HA 0.627 5.177 4.550 0.000 0.000 0.338 100 Y C -1.240 174.647 175.900 -0.023 0.000 0.965 100 Y CA -1.130 56.796 58.100 -0.289 0.000 1.108 100 Y CB 1.541 39.610 38.460 -0.651 0.000 1.180 100 Y HN 0.740 nan 8.280 nan 0.000 0.458 101 W N 8.544 129.362 121.300 -0.804 0.000 2.756 101 W HA 0.367 5.027 4.660 0.000 0.000 0.333 101 W C -1.706 174.565 176.519 -0.413 0.000 1.025 101 W CA -0.861 56.216 57.345 -0.446 0.000 1.246 101 W CB 1.780 31.144 29.460 -0.160 0.000 1.358 101 W HN 0.749 nan 8.180 nan 0.000 0.444 102 E N 4.169 124.360 120.200 -0.014 0.000 2.156 102 E HA 0.459 4.809 4.350 0.000 0.000 0.279 102 E C -1.236 175.546 176.600 0.303 0.000 0.965 102 E CA -0.363 56.113 56.400 0.127 0.000 0.789 102 E CB 1.782 31.549 29.700 0.112 0.000 1.098 102 E HN 0.170 nan 8.360 nan 0.000 0.397 103 V N 5.445 125.599 119.914 0.401 0.000 2.394 103 V HA 0.211 4.332 4.120 0.000 0.000 0.282 103 V C 0.064 176.413 176.094 0.425 0.000 1.031 103 V CA -0.841 61.724 62.300 0.441 0.000 0.881 103 V CB 1.345 33.459 31.823 0.486 0.000 0.982 103 V HN 0.648 nan 8.190 nan 0.000 0.451 104 K N 4.235 124.826 120.400 0.318 0.000 2.447 104 K HA 0.259 4.579 4.320 0.000 0.000 0.281 104 K C -1.260 175.508 176.600 0.280 0.000 1.031 104 K CA 0.200 56.642 56.287 0.259 0.000 1.019 104 K CB 0.293 32.870 32.500 0.127 0.000 0.918 104 K HN 0.508 nan 8.250 nan 0.000 0.476 105 Y N 2.084 122.428 120.300 0.073 0.000 2.446 105 Y HA 0.248 4.798 4.550 0.000 0.000 0.345 105 Y C -1.982 173.943 175.900 0.040 0.000 0.984 105 Y CA -2.810 55.311 58.100 0.034 0.000 1.058 105 Y CB 1.245 39.709 38.460 0.007 0.000 1.220 105 Y HN 0.502 nan 8.280 nan 0.000 0.455 106 P HA -0.046 nan 4.420 nan 0.000 0.260 106 P C -0.648 176.762 177.300 0.183 0.000 1.185 106 P CA 0.259 63.418 63.100 0.098 0.000 0.763 106 P CB 0.081 31.846 31.700 0.108 0.000 0.776 107 F N 5.844 125.826 119.950 0.054 0.000 2.459 107 F HA 0.245 4.772 4.527 0.000 0.000 0.346 107 F C -0.879 174.954 175.800 0.055 0.000 1.128 107 F CA -1.434 56.598 58.000 0.053 0.000 1.268 107 F CB -0.081 38.933 39.000 0.024 0.000 1.161 107 F HN 0.366 nan 8.300 nan 0.000 0.583 111 N N 0.759 119.456 118.700 -0.005 0.000 2.250 111 N HA 0.510 5.250 4.740 0.000 0.000 0.256 111 N C -0.319 175.044 175.510 -0.245 0.000 1.302 111 N CA -0.011 53.043 53.050 0.006 0.000 0.894 111 N CB -0.026 38.530 38.487 0.114 0.000 1.067 111 N HN 0.605 nan 8.380 nan 0.000 0.487 112 R N -0.137 120.270 120.500 -0.156 0.000 2.522 112 R HA 0.296 4.636 4.340 0.000 0.000 0.283 112 R C -1.629 174.640 176.300 -0.053 0.000 1.074 112 R CA -0.696 55.262 56.100 -0.236 0.000 0.925 112 R CB 1.044 31.119 30.300 -0.374 0.000 1.205 112 R HN 0.633 nan 8.270 nan 0.000 0.436 113 D N 1.424 121.736 120.400 -0.147 0.000 2.252 113 D HA 0.333 4.973 4.640 0.000 0.000 0.245 113 D C -0.840 175.308 176.300 -0.254 0.000 1.009 113 D CA -0.434 53.508 54.000 -0.097 0.000 0.870 113 D CB 1.091 41.903 40.800 0.019 0.000 1.251 113 D HN 0.259 nan 8.370 nan 0.000 0.460 114 Y N -0.137 120.034 120.300 -0.216 0.000 2.409 114 Y HA 0.517 5.067 4.550 0.000 0.000 0.343 114 Y C -0.231 175.678 175.900 0.016 0.000 0.973 114 Y CA -1.142 56.906 58.100 -0.087 0.000 1.064 114 Y CB 2.524 40.878 38.460 -0.175 0.000 1.207 114 Y HN 0.174 nan 8.280 nan 0.000 0.452 115 V N 4.952 125.036 119.914 0.284 0.000 2.443 115 V HA 0.531 4.651 4.120 0.000 0.000 0.293 115 V C -1.183 175.096 176.094 0.308 0.000 1.021 115 V CA -0.903 61.529 62.300 0.220 0.000 0.848 115 V CB 0.451 32.385 31.823 0.185 0.000 0.998 115 V HN 0.735 nan 8.190 nan 0.000 0.424 116 Y N 2.949 123.344 120.300 0.159 0.000 2.689 116 Y HA 0.791 5.341 4.550 0.000 0.000 0.333 116 Y C -1.566 174.426 175.900 0.154 0.000 1.208 116 Y CA -1.640 56.571 58.100 0.185 0.000 1.055 116 Y CB 1.390 40.053 38.460 0.339 0.000 1.304 116 Y HN 0.352 nan 8.280 nan 0.000 0.455 117 L N 2.730 124.175 121.223 0.370 0.000 2.312 117 L HA 0.649 4.989 4.340 0.000 0.000 0.281 117 L C -0.246 176.962 176.870 0.564 0.000 1.070 117 L CA -0.564 54.441 54.840 0.275 0.000 0.805 117 L CB 1.587 43.662 42.059 0.026 0.000 1.174 117 L HN 0.735 nan 8.230 nan 0.000 0.434 118 R N 2.761 123.542 120.500 0.468 0.000 2.575 118 R HA 0.427 4.768 4.340 0.000 0.000 0.293 118 R C -1.316 175.213 176.300 0.382 0.000 0.983 118 R CA -0.476 55.903 56.100 0.464 0.000 0.887 118 R CB 1.663 32.203 30.300 0.401 0.000 1.184 118 R HN 0.588 nan 8.270 nan 0.000 0.445 119 Q N 3.484 123.446 119.800 0.269 0.000 2.263 119 Q HA 0.282 4.622 4.340 0.000 0.000 0.266 119 Q C -1.531 174.576 176.000 0.178 0.000 1.002 119 Q CA -0.783 55.169 55.803 0.248 0.000 0.790 119 Q CB 1.894 30.873 28.738 0.401 0.000 1.272 119 Q HN 0.577 nan 8.270 nan 0.000 0.435 120 R N 3.760 124.385 120.500 0.208 0.000 2.295 120 R HA 0.503 4.843 4.340 0.000 0.000 0.324 120 R C -1.057 175.358 176.300 0.192 0.000 0.968 120 R CA -0.290 55.932 56.100 0.204 0.000 0.837 120 R CB 1.004 31.406 30.300 0.170 0.000 1.133 120 R HN 0.551 nan 8.270 nan 0.000 0.450 121 R N 2.588 123.224 120.500 0.225 0.000 2.670 121 R HA 0.256 4.596 4.340 0.000 0.000 0.289 121 R C -1.279 175.040 176.300 0.030 0.000 0.965 121 R CA -0.939 55.160 56.100 -0.000 0.000 0.899 121 R CB 1.817 31.851 30.300 -0.443 0.000 1.173 121 R HN 0.593 nan 8.270 nan 0.000 0.456 122 D N 3.857 124.261 120.400 0.008 0.000 2.467 122 D HA 0.231 4.871 4.640 0.000 0.000 0.220 122 D C 0.058 176.315 176.300 -0.072 0.000 1.103 122 D CA -0.148 53.879 54.000 0.046 0.000 0.886 122 D CB 0.913 41.796 40.800 0.138 0.000 1.025 122 D HN 0.191 nan 8.370 nan 0.000 0.514 123 L N 1.130 122.274 121.223 -0.132 0.000 2.456 123 L HA 0.384 4.724 4.340 0.000 0.000 0.257 123 L C 0.865 177.682 176.870 -0.089 0.000 1.162 123 L CA -0.433 54.315 54.840 -0.152 0.000 0.808 123 L CB 0.862 42.767 42.059 -0.257 0.000 1.136 123 L HN 0.166 nan 8.230 nan 0.000 0.466 127 G N 1.778 110.596 108.800 0.029 0.000 2.189 127 G HA2 -0.388 3.572 3.960 0.000 0.000 0.267 127 G HA3 -0.388 3.572 3.960 0.000 0.000 0.267 127 G C 0.419 175.325 174.900 0.011 0.000 0.975 127 G CA 0.698 45.808 45.100 0.017 0.000 0.644 127 G HN 0.247 nan 8.290 nan 0.000 0.537 128 R N 0.869 121.378 120.500 0.015 0.000 2.308 128 R HA 0.414 4.754 4.340 0.000 0.000 0.305 128 R C 0.052 176.340 176.300 -0.021 0.000 1.053 128 R CA -0.424 55.678 56.100 0.003 0.000 0.957 128 R CB 0.345 30.654 30.300 0.015 0.000 1.022 128 R HN 0.157 nan 8.270 nan 0.000 0.461 129 K N 5.634 125.998 120.400 -0.060 0.000 2.268 129 K HA 0.293 4.613 4.320 0.000 0.000 0.276 129 K C -0.367 176.089 176.600 -0.240 0.000 1.080 129 K CA -0.144 56.058 56.287 -0.141 0.000 0.910 129 K CB 1.045 33.456 32.500 -0.148 0.000 1.163 129 K HN 0.454 nan 8.250 nan 0.000 0.465 130 I N 3.872 124.307 120.570 -0.225 0.000 2.354 130 I HA 0.151 4.321 4.170 0.000 0.000 0.292 130 I C 0.067 176.028 176.117 -0.260 0.000 0.989 130 I CA -0.884 60.298 61.300 -0.197 0.000 1.188 130 I CB 1.034 38.989 38.000 -0.076 0.000 1.342 130 I HN 0.419 nan 8.210 nan 0.000 0.457 131 H N 6.099 125.172 119.070 0.005 0.000 2.652 131 H HA 0.381 4.937 4.556 0.000 0.000 0.298 131 H C -0.537 174.789 175.328 -0.005 0.000 1.076 131 H CA -0.314 55.737 56.048 0.005 0.000 1.360 131 H CB 1.518 31.288 29.762 0.014 0.000 1.421 131 H HN 0.192 nan 8.280 nan 0.000 0.464 132 V N 6.089 126.073 119.914 0.117 0.000 2.628 132 V HA 0.435 4.555 4.120 0.000 0.000 0.306 132 V C 0.335 176.472 176.094 0.072 0.000 1.045 132 V CA -0.653 61.692 62.300 0.075 0.000 0.905 132 V CB 2.083 33.984 31.823 0.131 0.000 0.997 132 V HN 0.571 nan 8.190 nan 0.000 0.436 133 I N 5.038 125.562 120.570 -0.077 0.000 2.619 133 I HA 0.573 4.743 4.170 0.000 0.000 0.292 133 I C -1.066 174.885 176.117 -0.277 0.000 1.100 133 I CA -0.507 60.735 61.300 -0.097 0.000 1.043 133 I CB 2.154 40.152 38.000 -0.004 0.000 1.239 133 I HN 0.316 nan 8.210 nan 0.000 0.420 134 L N 4.545 125.516 121.223 -0.420 0.000 2.371 134 L HA 0.982 5.323 4.340 0.000 0.000 0.262 134 L C -0.516 176.157 176.870 -0.329 0.000 1.006 134 L CA -0.721 53.755 54.840 -0.606 0.000 0.818 134 L CB 2.226 43.510 42.059 -1.291 0.000 1.354 134 L HN 0.760 nan 8.230 nan 0.000 0.415 135 A N 2.210 124.956 122.820 -0.124 0.000 2.574 135 A HA 0.925 5.245 4.320 0.000 0.000 0.297 135 A C -1.321 176.282 177.584 0.032 0.000 1.062 135 A CA -0.636 51.509 52.037 0.179 0.000 0.686 135 A CB 2.217 21.238 19.000 0.035 0.000 1.285 135 A HN 0.831 nan 8.150 nan 0.000 0.403 136 R N 0.357 120.979 120.500 0.204 0.000 2.663 136 R HA 0.650 4.990 4.340 0.000 0.000 0.267 136 R C -1.115 175.284 176.300 0.165 0.000 1.038 136 R CA -0.524 55.574 56.100 -0.004 0.000 0.886 136 R CB 0.995 31.326 30.300 0.052 0.000 1.249 136 R HN 0.500 nan 8.270 nan 0.000 0.463 137 S N 0.977 116.780 115.700 0.171 0.000 2.549 137 S HA 0.218 4.688 4.470 0.000 0.000 0.286 137 S C -0.320 174.365 174.600 0.141 0.000 1.314 137 S CA 0.275 58.625 58.200 0.249 0.000 1.062 137 S CB 0.984 64.311 63.200 0.212 0.000 0.865 137 S HN 0.521 nan 8.310 nan 0.000 0.498 138 T N 1.689 116.332 114.554 0.148 0.000 2.923 138 T HA 0.566 4.916 4.350 0.000 0.000 0.311 138 T C -0.513 174.232 174.700 0.075 0.000 1.183 138 T CA -0.697 61.447 62.100 0.074 0.000 1.020 138 T CB 1.073 69.966 68.868 0.042 0.000 1.165 138 T HN 0.647 nan 8.240 nan 0.000 0.482 142 Q N -0.003 119.802 119.800 0.007 0.000 2.224 142 Q HA 0.131 4.471 4.340 0.000 0.000 0.203 142 Q C 0.739 176.738 176.000 -0.002 0.000 0.970 142 Q CA 0.873 56.678 55.803 0.003 0.000 0.865 142 Q CB 0.214 28.957 28.738 0.008 0.000 0.922 142 Q HN 0.322 nan 8.270 nan 0.000 0.445 143 L N 1.563 122.787 121.223 0.002 0.000 2.426 143 L HA 0.463 4.803 4.340 0.000 0.000 0.255 143 L C 0.035 176.910 176.870 0.010 0.000 1.080 143 L CA -0.849 53.986 54.840 -0.009 0.000 0.960 143 L CB 0.389 42.443 42.059 -0.008 0.000 1.326 143 L HN 0.139 nan 8.230 nan 0.000 0.441 144 G N 1.742 110.543 108.800 0.002 0.000 2.557 144 G HA2 0.296 4.256 3.960 0.000 0.000 0.292 144 G HA3 0.296 4.256 3.960 0.000 0.000 0.292 144 G C -0.378 174.532 174.900 0.018 0.000 1.237 144 G CA -0.519 44.588 45.100 0.010 0.000 0.978 144 G HN 0.491 nan 8.290 nan 0.000 0.498 145 E N -0.494 119.717 120.200 0.018 0.000 2.408 145 E HA 0.196 4.546 4.350 0.000 0.000 0.259 145 E C 0.068 176.680 176.600 0.020 0.000 1.110 145 E CA 0.425 56.838 56.400 0.022 0.000 0.929 145 E CB 0.750 30.454 29.700 0.006 0.000 0.971 145 E HN 0.247 nan 8.360 nan 0.000 0.438 146 R N 0.773 121.292 120.500 0.032 0.000 2.664 146 R HA 0.336 4.676 4.340 0.000 0.000 0.286 146 R C -0.645 175.666 176.300 0.019 0.000 0.967 146 R CA -0.600 55.518 56.100 0.030 0.000 0.933 146 R CB 1.795 32.131 30.300 0.060 0.000 1.146 146 R HN 0.336 nan 8.270 nan 0.000 0.468 147 S N 0.497 116.207 115.700 0.015 0.000 2.545 147 S HA 0.398 4.868 4.470 0.000 0.000 0.275 147 S C 1.017 175.627 174.600 0.018 0.000 1.299 147 S CA 0.736 58.942 58.200 0.010 0.000 1.048 147 S CB 1.373 64.578 63.200 0.009 0.000 0.938 147 S HN 0.918 nan 8.310 nan 0.000 0.496 148 G N 2.172 110.978 108.800 0.009 0.000 2.284 148 G HA2 -0.225 3.735 3.960 0.000 0.000 0.230 148 G HA3 -0.225 3.735 3.960 0.000 0.000 0.230 148 G C -0.024 174.880 174.900 0.007 0.000 1.021 148 G CA 0.049 45.159 45.100 0.017 0.000 0.619 148 G HN 0.743 nan 8.290 nan 0.000 0.510 149 V N 1.986 121.904 119.914 0.007 0.000 2.513 149 V HA 0.622 4.742 4.120 0.000 0.000 0.299 149 V C 0.501 176.566 176.094 -0.047 0.000 1.035 149 V CA -0.761 61.535 62.300 -0.006 0.000 0.889 149 V CB 1.898 33.752 31.823 0.051 0.000 0.988 149 V HN 0.308 nan 8.190 nan 0.000 0.440 150 I N 4.343 124.846 120.570 -0.112 0.000 2.291 150 I HA 0.320 4.490 4.170 0.000 0.000 0.292 150 I C 0.510 176.515 176.117 -0.186 0.000 1.064 150 I CA -0.465 60.742 61.300 -0.154 0.000 1.269 150 I CB 0.780 38.646 38.000 -0.223 0.000 1.418 150 I HN 0.522 nan 8.210 nan 0.000 0.485 151 R N 6.579 127.000 120.500 -0.132 0.000 2.399 151 R HA 0.144 4.484 4.340 0.000 0.000 0.324 151 R C -1.037 175.120 176.300 -0.238 0.000 1.030 151 R CA -0.145 55.868 56.100 -0.144 0.000 0.984 151 R CB 0.128 30.395 30.300 -0.054 0.000 0.961 151 R HN 0.407 nan 8.270 nan 0.000 0.433 152 V N 7.527 127.175 119.914 -0.442 0.000 2.381 152 V HA 0.061 4.181 4.120 0.000 0.000 0.257 152 V C 1.040 176.992 176.094 -0.236 0.000 1.057 152 V CA 0.118 62.112 62.300 -0.511 0.000 1.013 152 V CB 0.589 31.668 31.823 -1.240 0.000 1.069 152 V HN 0.806 nan 8.190 nan 0.000 0.484 153 K N 2.639 122.971 120.400 -0.113 0.000 2.361 153 K HA 0.082 4.403 4.320 0.000 0.000 0.196 153 K C 0.238 176.862 176.600 0.041 0.000 1.039 153 K CA 0.406 56.683 56.287 -0.017 0.000 1.001 153 K CB 0.225 32.717 32.500 -0.012 0.000 0.795 153 K HN 0.571 nan 8.250 nan 0.000 0.495 154 Q N 0.163 119.988 119.800 0.042 0.000 2.333 154 Q HA 0.366 4.706 4.340 0.000 0.000 0.268 154 Q C -1.675 174.419 176.000 0.158 0.000 1.007 154 Q CA -0.630 55.240 55.803 0.111 0.000 0.810 154 Q CB 1.523 30.343 28.738 0.136 0.000 1.264 154 Q HN 0.105 nan 8.270 nan 0.000 0.452 155 Y N 1.440 121.755 120.300 0.026 0.000 2.376 155 Y HA 0.457 5.007 4.550 0.000 0.000 0.321 155 Y C -2.075 173.802 175.900 -0.039 0.000 1.189 155 Y CA -0.887 57.181 58.100 -0.054 0.000 1.069 155 Y CB 1.299 39.751 38.460 -0.013 0.000 1.292 155 Y HN 0.566 nan 8.280 nan 0.000 0.430 156 K N 5.580 125.580 120.400 -0.667 0.000 2.535 156 K HA 0.672 4.992 4.320 0.000 0.000 0.251 156 K C -1.890 174.343 176.600 -0.612 0.000 0.942 156 K CA -0.922 55.024 56.287 -0.569 0.000 0.798 156 K CB 2.966 35.423 32.500 -0.071 0.000 1.267 156 K HN 0.750 nan 8.250 nan 0.000 0.434 157 Q N 1.444 120.890 119.800 -0.590 0.000 2.553 157 Q HA 0.580 4.920 4.340 0.000 0.000 0.293 157 Q C -1.794 174.092 176.000 -0.190 0.000 1.038 157 Q CA -0.764 54.832 55.803 -0.345 0.000 0.777 157 Q CB 2.490 31.002 28.738 -0.376 0.000 1.487 157 Q HN 0.918 nan 8.270 nan 0.000 0.426 158 S N 1.323 116.940 115.700 -0.138 0.000 2.542 158 S HA 0.636 5.106 4.470 0.000 0.000 0.276 158 S C -2.132 172.325 174.600 -0.238 0.000 1.148 158 S CA -0.784 57.304 58.200 -0.187 0.000 0.886 158 S CB 1.463 64.582 63.200 -0.134 0.000 1.109 158 S HN 0.623 nan 8.310 nan 0.000 0.458 159 L N 2.243 123.311 121.223 -0.257 0.000 2.388 159 L HA 1.010 5.350 4.340 0.000 0.000 0.264 159 L C -0.953 175.818 176.870 -0.165 0.000 0.998 159 L CA -0.257 54.402 54.840 -0.301 0.000 0.817 159 L CB 1.911 43.672 42.059 -0.498 0.000 1.338 159 L HN 1.343 nan 8.230 nan 0.000 0.414 160 A N 5.207 127.978 122.820 -0.082 0.000 2.414 160 A HA 0.772 5.092 4.320 0.000 0.000 0.286 160 A C -1.489 176.122 177.584 0.045 0.000 1.073 160 A CA -0.442 51.612 52.037 0.028 0.000 0.727 160 A CB 0.737 19.822 19.000 0.143 0.000 1.215 160 A HN 0.485 nan 8.150 nan 0.000 0.430 161 I N 1.505 122.108 120.570 0.056 0.000 2.441 161 I HA 0.599 4.769 4.170 0.000 0.000 0.295 161 I C 0.319 176.480 176.117 0.072 0.000 0.994 161 I CA -0.219 61.133 61.300 0.087 0.000 1.144 161 I CB 1.262 39.352 38.000 0.149 0.000 1.314 161 I HN 0.797 nan 8.210 nan 0.000 0.445 162 E N 1.826 122.066 120.200 0.067 0.000 2.450 162 E HA 0.395 4.745 4.350 0.000 0.000 0.272 162 E C -1.145 175.489 176.600 0.056 0.000 0.967 162 E CA -0.721 55.700 56.400 0.036 0.000 0.818 162 E CB 2.509 32.229 29.700 0.034 0.000 1.401 162 E HN 0.521 nan 8.360 nan 0.000 0.450 163 S N 0.626 116.351 115.700 0.042 0.000 2.525 163 S HA 0.037 4.507 4.470 0.000 0.000 0.278 163 S C 0.415 175.038 174.600 0.039 0.000 1.234 163 S CA -0.526 57.702 58.200 0.046 0.000 1.058 163 S CB 0.647 63.870 63.200 0.039 0.000 0.983 163 S HN 0.612 nan 8.310 nan 0.000 0.495 164 D N 3.056 123.479 120.400 0.039 0.000 2.378 164 D HA 0.100 4.740 4.640 0.000 0.000 0.227 164 D C 1.329 177.645 176.300 0.027 0.000 1.012 164 D CA 1.010 55.031 54.000 0.034 0.000 0.905 164 D CB -0.524 40.295 40.800 0.033 0.000 0.895 164 D HN 0.931 nan 8.370 nan 0.000 0.532 165 G N 0.221 109.036 108.800 0.026 0.000 2.317 165 G HA2 -0.334 3.626 3.960 0.000 0.000 0.227 165 G HA3 -0.334 3.626 3.960 0.000 0.000 0.227 165 G C 0.960 175.872 174.900 0.020 0.000 1.042 165 G CA 0.417 45.530 45.100 0.020 0.000 0.623 165 G HN 0.502 nan 8.290 nan 0.000 0.509 166 K N 0.359 120.771 120.400 0.020 0.000 3.860 166 K HA 0.411 4.731 4.320 0.000 0.000 0.165 166 K C 1.791 178.404 176.600 0.021 0.000 1.146 166 K CA 0.501 56.799 56.287 0.018 0.000 1.673 166 K CB -0.041 32.468 32.500 0.016 0.000 2.306 166 K HN 0.299 nan 8.250 nan 0.000 0.504 167 K N 0.254 120.666 120.400 0.020 0.000 2.387 167 K HA 0.284 4.604 4.320 0.000 0.000 0.203 167 K C 0.460 177.074 176.600 0.024 0.000 1.030 167 K CA -0.311 55.989 56.287 0.021 0.000 1.099 167 K CB 1.350 33.860 32.500 0.016 0.000 0.863 167 K HN 0.337 nan 8.250 nan 0.000 0.529 168 G N 0.486 109.302 108.800 0.026 0.000 3.262 168 G HA2 0.517 4.478 3.960 0.000 0.000 0.229 168 G HA3 0.517 4.478 3.960 0.000 0.000 0.229 168 G C -1.231 173.693 174.900 0.039 0.000 1.280 168 G CA -0.745 44.372 45.100 0.028 0.000 0.951 168 G HN 0.176 nan 8.290 nan 0.000 0.589 169 S N -1.199 114.526 115.700 0.042 0.000 2.599 169 S HA 0.649 5.119 4.470 0.000 0.000 0.287 169 S C -0.910 173.724 174.600 0.056 0.000 1.105 169 S CA -0.850 57.382 58.200 0.054 0.000 0.899 169 S CB 2.404 65.643 63.200 0.065 0.000 1.100 169 S HN 0.688 nan 8.310 nan 0.000 0.482 170 K N 1.208 121.646 120.400 0.064 0.000 2.185 170 K HA 0.674 4.994 4.320 0.000 0.000 0.269 170 K C -0.781 175.873 176.600 0.090 0.000 0.987 170 K CA -0.689 55.645 56.287 0.078 0.000 0.865 170 K CB 0.955 33.498 32.500 0.073 0.000 1.090 170 K HN 0.681 nan 8.250 nan 0.000 0.450 171 V N 0.891 120.870 119.914 0.108 0.000 3.040 171 V HA 0.778 4.898 4.120 0.000 0.000 0.312 171 V C -1.110 175.084 176.094 0.168 0.000 1.115 171 V CA -0.921 61.437 62.300 0.097 0.000 0.998 171 V CB 1.435 33.276 31.823 0.029 0.000 1.042 171 V HN 0.858 nan 8.190 nan 0.000 0.433 175 Y N 7.598 127.371 120.300 -0.879 0.000 2.492 175 Y HA 0.760 5.310 4.550 0.000 0.000 0.346 175 Y C -2.191 173.485 175.900 -0.373 0.000 0.997 175 Y CA -1.343 56.449 58.100 -0.513 0.000 1.025 175 Y CB 1.613 39.904 38.460 -0.283 0.000 1.263 175 Y HN 0.671 nan 8.280 nan 0.000 0.454 176 F N 6.302 125.904 119.950 -0.581 0.000 2.635 176 F HA 0.444 4.971 4.527 0.000 0.000 0.314 176 F C -2.042 173.642 175.800 -0.194 0.000 1.119 176 F CA -0.485 57.412 58.000 -0.172 0.000 1.000 176 F CB 1.494 40.487 39.000 -0.012 0.000 1.278 176 F HN 0.674 nan 8.300 nan 0.000 0.446 177 D N 3.808 123.595 120.400 -1.021 0.000 2.683 177 D HA 0.146 4.786 4.640 0.000 0.000 0.246 177 D C -2.213 173.708 176.300 -0.633 0.000 1.238 177 D CA -0.629 53.044 54.000 -0.545 0.000 0.759 177 D CB 1.853 42.640 40.800 -0.022 0.000 1.349 177 D HN 0.461 nan 8.370 nan 0.000 0.426 178 N N 1.530 120.044 118.700 -0.309 0.000 2.527 178 N HA 0.271 5.011 4.740 0.000 0.000 0.236 178 N C -1.877 173.551 175.510 -0.138 0.000 0.999 178 N CA -1.828 51.111 53.050 -0.185 0.000 0.935 178 N CB 1.452 39.900 38.487 -0.066 0.000 1.132 178 N HN 0.163 nan 8.380 nan 0.000 0.511 179 P HA 0.045 nan 4.420 nan 0.000 0.223 179 P C 0.494 177.703 177.300 -0.151 0.000 1.144 179 P CA 0.775 63.806 63.100 -0.116 0.000 0.783 179 P CB 0.058 31.731 31.700 -0.045 0.000 0.771 180 G N -1.492 107.244 108.800 -0.107 0.000 2.221 180 G HA2 0.053 4.013 3.960 0.000 0.000 0.265 180 G HA3 0.053 4.013 3.960 0.000 0.000 0.265 180 G C 0.361 175.208 174.900 -0.089 0.000 1.041 180 G CA -0.179 44.863 45.100 -0.097 0.000 0.807 180 G HN 0.790 nan 8.290 nan 0.000 0.502 181 G N -1.557 107.203 108.800 -0.067 0.000 2.411 181 G HA2 0.624 4.584 3.960 0.000 0.000 0.295 181 G HA3 0.624 4.584 3.960 0.000 0.000 0.295 181 G C -0.519 174.365 174.900 -0.026 0.000 1.542 181 G CA -0.318 44.750 45.100 -0.054 0.000 0.814 181 G HN 0.646 nan 8.290 nan 0.000 0.557 182 Q N -0.447 119.346 119.800 -0.011 0.000 2.340 182 Q HA 0.531 4.871 4.340 0.000 0.000 0.249 182 Q C -0.711 175.283 176.000 -0.010 0.000 0.957 182 Q CA -0.236 55.570 55.803 0.005 0.000 0.882 182 Q CB 1.829 30.575 28.738 0.014 0.000 1.235 182 Q HN 0.305 nan 8.270 nan 0.000 0.439 183 I N 2.826 123.385 120.570 -0.019 0.000 2.355 183 I HA 0.267 4.437 4.170 0.000 0.000 0.288 183 I C -2.223 173.807 176.117 -0.146 0.000 0.999 183 I CA -2.441 58.808 61.300 -0.085 0.000 1.163 183 I CB 1.155 39.109 38.000 -0.076 0.000 1.316 183 I HN 0.420 nan 8.210 nan 0.000 0.454 184 P HA 0.115 nan 4.420 nan 0.000 0.267 184 P C 0.870 177.971 177.300 -0.332 0.000 1.205 184 P CA -0.024 62.903 63.100 -0.289 0.000 0.765 184 P CB 0.578 31.972 31.700 -0.510 0.000 0.828 185 S N 3.412 119.054 115.700 -0.097 0.000 2.380 185 S HA -0.234 4.236 4.470 0.000 0.000 0.229 185 S C 1.757 176.342 174.600 -0.025 0.000 1.043 185 S CA 1.185 59.358 58.200 -0.045 0.000 1.038 185 S CB -1.404 61.824 63.200 0.046 0.000 0.872 185 S HN 0.759 nan 8.310 nan 0.000 0.456 186 W N 1.515 122.842 121.300 0.044 0.000 2.364 186 W HA -0.020 4.640 4.660 0.000 0.000 0.281 186 W C 1.641 178.223 176.519 0.105 0.000 1.219 186 W CA 0.495 57.878 57.345 0.064 0.000 1.220 186 W CB -0.765 28.725 29.460 0.051 0.000 1.127 186 W HN 0.348 nan 8.180 nan 0.000 0.556 187 L N 1.592 122.259 121.223 -0.927 0.000 2.131 187 L HA -0.096 4.244 4.340 0.000 0.000 0.206 187 L C 2.473 179.228 176.870 -0.192 0.000 1.087 187 L CA 1.450 55.752 54.840 -0.897 0.000 0.767 187 L CB -0.980 40.373 42.059 -1.177 0.000 0.917 187 L HN -0.178 nan 8.230 nan 0.000 0.441 188 I N -0.000 120.451 120.570 -0.199 0.000 2.163 188 I HA -0.280 3.890 4.170 0.000 0.000 0.240 188 I C 2.411 178.502 176.117 -0.043 0.000 1.081 188 I CA 1.317 62.543 61.300 -0.123 0.000 1.353 188 I CB -1.703 36.209 38.000 -0.147 0.000 1.054 188 I HN 0.458 nan 8.210 nan 0.000 0.407 189 N N 0.522 119.234 118.700 0.020 0.000 2.060 189 N HA -0.284 4.456 4.740 0.000 0.000 0.195 189 N C 2.016 177.584 175.510 0.096 0.000 1.028 189 N CA 2.075 55.166 53.050 0.069 0.000 0.861 189 N CB -0.360 38.211 38.487 0.141 0.000 1.029 189 N HN 0.481 nan 8.380 nan 0.000 0.428 190 W N 1.781 123.116 121.300 0.058 0.000 2.315 190 W HA -0.173 4.487 4.660 0.000 0.000 0.323 190 W C 2.510 179.031 176.519 0.003 0.000 1.233 190 W CA 2.862 60.258 57.345 0.085 0.000 1.267 190 W CB -0.866 28.701 29.460 0.178 0.000 1.160 190 W HN 0.191 nan 8.180 nan 0.000 0.474 191 A N 1.031 123.657 122.820 -0.323 0.000 1.851 191 A HA -0.134 4.186 4.320 0.000 0.000 0.216 191 A C 2.183 179.454 177.584 -0.523 0.000 1.195 191 A CA 3.177 54.790 52.037 -0.707 0.000 0.622 191 A CB -1.756 17.061 19.000 -0.304 0.000 0.831 191 A HN 0.618 nan 8.150 nan 0.000 0.444 192 A N -0.959 121.686 122.820 -0.291 0.000 1.940 192 A HA -0.178 4.142 4.320 0.000 0.000 0.219 192 A C 2.134 179.596 177.584 -0.204 0.000 1.176 192 A CA 2.009 53.922 52.037 -0.207 0.000 0.631 192 A CB -0.307 18.619 19.000 -0.124 0.000 0.814 192 A HN 0.419 nan 8.150 nan 0.000 0.446 193 K N -1.100 119.169 120.400 -0.218 0.000 2.099 193 K HA 0.025 4.345 4.320 0.000 0.000 0.203 193 K C 1.691 178.156 176.600 -0.226 0.000 1.047 193 K CA 1.308 57.494 56.287 -0.168 0.000 0.963 193 K CB -0.355 32.094 32.500 -0.085 0.000 0.759 193 K HN 0.639 nan 8.250 nan 0.000 0.451 194 N N -0.497 117.952 118.700 -0.419 0.000 2.672 194 N HA -0.049 4.691 4.740 0.000 0.000 0.229 194 N C 1.816 176.980 175.510 -0.577 0.000 1.043 194 N CA 0.621 53.436 53.050 -0.392 0.000 0.932 194 N CB 0.376 38.704 38.487 -0.265 0.000 1.500 194 N HN 0.059 nan 8.380 nan 0.000 0.445 195 G N 2.238 110.226 108.800 -1.353 0.000 2.812 195 G HA2 -0.290 3.670 3.960 0.000 0.000 0.218 195 G HA3 -0.290 3.670 3.960 0.000 0.000 0.218 195 G C 1.530 176.125 174.900 -0.508 0.000 1.287 195 G CA 1.709 45.997 45.100 -1.354 0.000 0.796 195 G HN 0.187 nan 8.290 nan 0.000 0.649 196 V N 2.539 122.176 119.914 -0.461 0.000 2.231 196 V HA -0.158 3.962 4.120 0.000 0.000 0.248 196 V C 0.641 176.711 176.094 -0.039 0.000 1.054 196 V CA 2.712 64.887 62.300 -0.208 0.000 1.015 196 V CB -1.240 30.452 31.823 -0.218 0.000 0.638 196 V HN 0.304 nan 8.190 nan 0.000 0.444 197 P HA -0.202 nan 4.420 nan 0.000 0.216 197 P C 1.352 178.651 177.300 -0.001 0.000 1.167 197 P CA 2.114 65.186 63.100 -0.047 0.000 0.914 197 P CB -0.240 31.412 31.700 -0.080 0.000 0.793 198 N N -2.023 116.683 118.700 0.009 0.000 2.149 198 N HA -0.191 4.549 4.740 0.000 0.000 0.188 198 N C 1.670 177.248 175.510 0.112 0.000 1.019 198 N CA 0.601 53.689 53.050 0.064 0.000 0.857 198 N CB -0.556 38.000 38.487 0.116 0.000 0.997 198 N HN 0.072 nan 8.380 nan 0.000 0.426 199 F N 2.459 122.432 119.950 0.039 0.000 2.010 199 F HA -0.160 4.367 4.527 0.000 0.000 0.296 199 F C 2.092 177.939 175.800 0.080 0.000 1.146 199 F CA 1.339 59.400 58.000 0.103 0.000 1.181 199 F CB -0.690 38.311 39.000 0.002 0.000 0.965 199 F HN -0.103 nan 8.300 nan 0.000 0.480 200 L N 0.318 121.540 121.223 -0.003 0.000 2.151 200 L HA -0.327 4.013 4.340 0.000 0.000 0.215 200 L C 2.585 179.328 176.870 -0.211 0.000 1.084 200 L CA 2.005 56.772 54.840 -0.122 0.000 0.764 200 L CB -0.893 41.185 42.059 0.032 0.000 0.891 200 L HN 0.270 nan 8.230 nan 0.000 0.435 201 K N 0.050 120.368 120.400 -0.138 0.000 1.973 201 K HA -0.112 4.208 4.320 0.000 0.000 0.210 201 K C 0.777 177.259 176.600 -0.196 0.000 1.045 201 K CA 0.976 57.189 56.287 -0.124 0.000 0.937 201 K CB 0.003 32.469 32.500 -0.057 0.000 0.721 201 K HN 0.212 nan 8.250 nan 0.000 0.438 205 R N 1.268 121.612 120.500 -0.260 0.000 2.105 205 R HA -0.047 4.293 4.340 0.000 0.000 0.239 205 R C 2.013 178.169 176.300 -0.241 0.000 1.135 205 R CA 2.461 58.440 56.100 -0.201 0.000 0.967 205 R CB -0.425 29.770 30.300 -0.175 0.000 0.861 205 R HN 0.632 nan 8.270 nan 0.000 0.442 206 A N -0.198 122.340 122.820 -0.469 0.000 1.972 206 A HA -0.144 4.176 4.320 0.000 0.000 0.219 206 A C 2.401 179.858 177.584 -0.211 0.000 1.169 206 A CA 1.507 53.198 52.037 -0.576 0.000 0.635 206 A CB -0.850 17.175 19.000 -1.625 0.000 0.810 206 A HN 0.589 nan 8.150 nan 0.000 0.446 207 C N -1.329 117.837 119.300 -0.224 0.000 2.466 207 C HA -0.070 4.390 4.460 0.000 0.000 0.278 207 C C 2.799 177.812 174.990 0.038 0.000 1.288 207 C CA 1.182 60.158 59.018 -0.070 0.000 1.722 207 C CB -1.054 26.627 27.740 -0.099 0.000 2.017 207 C HN 0.758 nan 8.230 nan 0.000 0.488 208 Q N 1.008 120.800 119.800 -0.014 0.000 2.016 208 Q HA -0.161 4.179 4.340 0.000 0.000 0.200 208 Q C 1.765 177.794 176.000 0.047 0.000 0.978 208 Q CA 1.495 57.303 55.803 0.010 0.000 0.833 208 Q CB -0.196 28.530 28.738 -0.021 0.000 0.895 208 Q HN 0.611 nan 8.270 nan 0.000 0.427 209 N N -0.238 118.494 118.700 0.054 0.000 2.443 209 N HA -0.126 4.614 4.740 0.000 0.000 0.184 209 N C 0.419 176.028 175.510 0.166 0.000 1.037 209 N CA 0.469 53.578 53.050 0.098 0.000 0.896 209 N CB -0.313 38.239 38.487 0.108 0.000 0.959 209 N HN 0.248 nan 8.380 nan 0.000 0.442 210 Y N 0.000 120.323 120.300 0.038 0.000 2.660 210 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 210 Y CA 0.000 58.056 58.100 -0.073 0.000 1.940 210 Y CB 0.000 38.443 38.460 -0.028 0.000 1.050 210 Y HN 0.000 nan 8.280 nan 0.000 0.758