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 2gki_1_A DATA FIRST_RESID 23 DATA SEQUENCE EVQLQQSGPE LVKPGASVKM ScKASGYTFT SYVMHWVKQK PGQGLEWIGY DATA SEQUENCE INPYNDGTKY NEKFKGKATL TSDKSSSTAY MELSSLTSED SAVYYcARGA DATA SEQUENCE YKRGYAMDYW GQGTSVTVSS XXXXXXXXXX XXXXXXDLVM SQSPSSLAVS DATA SEQUENCE AGEKVTMScK SSQSLFNSRT RKNYLAWYQQ KPGQSPKLLI YWASTRESGV DATA SEQUENCE PDRFTGSGSG TDFTLTISSV QAEDLAVYYc KQSYYHMYTF GSGTKLEIKH DATA SEQUENCE H 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 23 E HA 0.000 nan 4.350 nan 0.000 0.291 23 E C 0.000 176.544 176.600 -0.094 0.000 1.382 23 E CA 0.000 56.380 56.400 -0.033 0.000 0.976 23 E CB 0.000 29.690 29.700 -0.017 0.000 0.812 24 V N 3.163 122.939 119.914 -0.230 0.000 2.572 24 V HA 0.253 4.373 4.120 0.000 0.000 0.291 24 V C -0.324 175.599 176.094 -0.285 0.000 1.039 24 V CA 0.781 62.840 62.300 -0.402 0.000 1.055 24 V CB 1.129 32.222 31.823 -1.215 0.000 0.969 24 V HN 0.229 nan 8.190 nan 0.000 0.482 25 Q N 4.414 124.141 119.800 -0.123 0.000 2.284 25 Q HA 0.484 4.824 4.340 0.000 0.000 0.269 25 Q C -1.877 174.134 176.000 0.019 0.000 1.026 25 Q CA -0.913 54.871 55.803 -0.033 0.000 0.831 25 Q CB 2.628 31.358 28.738 -0.012 0.000 1.322 25 Q HN 0.437 nan 8.270 nan 0.000 0.419 26 L N 2.731 123.988 121.223 0.056 0.000 2.324 26 L HA 0.308 4.648 4.340 0.000 0.000 0.274 26 L C -0.611 176.300 176.870 0.068 0.000 1.012 26 L CA -0.275 54.605 54.840 0.066 0.000 0.859 26 L CB 1.384 43.489 42.059 0.077 0.000 1.224 26 L HN 0.489 nan 8.230 nan 0.000 0.429 27 Q N 3.067 122.895 119.800 0.048 0.000 2.368 27 Q HA 0.409 4.749 4.340 0.000 0.000 0.256 27 Q C -0.888 175.153 176.000 0.070 0.000 0.980 27 Q CA -0.107 55.730 55.803 0.056 0.000 0.887 27 Q CB 0.919 29.679 28.738 0.036 0.000 1.221 27 Q HN 0.515 nan 8.270 nan 0.000 0.458 28 Q N 1.419 121.277 119.800 0.096 0.000 2.227 28 Q HA 0.452 4.792 4.340 0.000 0.000 0.245 28 Q C -0.051 176.025 176.000 0.126 0.000 0.926 28 Q CA -0.628 55.253 55.803 0.131 0.000 0.895 28 Q CB 1.298 30.129 28.738 0.155 0.000 1.230 28 Q HN 0.847 nan 8.270 nan 0.000 0.450 29 S N 0.298 116.090 115.700 0.154 0.000 2.587 29 S HA 0.262 4.732 4.470 0.000 0.000 0.260 29 S C 0.648 175.312 174.600 0.106 0.000 1.353 29 S CA -0.421 57.855 58.200 0.127 0.000 0.995 29 S CB 0.389 63.676 63.200 0.145 0.000 0.912 29 S HN 0.715 nan 8.310 nan 0.000 0.568 30 G N 0.745 109.595 108.800 0.083 0.000 2.684 30 G HA2 0.441 4.401 3.960 0.000 0.000 0.255 30 G HA3 0.441 4.401 3.960 0.000 0.000 0.255 30 G C -2.367 172.575 174.900 0.069 0.000 1.219 30 G CA -1.271 43.870 45.100 0.068 0.000 0.901 30 G HN 0.716 nan 8.290 nan 0.000 0.548 31 P HA 0.244 nan 4.420 nan 0.000 0.274 31 P C -0.846 176.484 177.300 0.050 0.000 1.231 31 P CA -0.031 63.104 63.100 0.058 0.000 0.790 31 P CB 1.435 33.163 31.700 0.047 0.000 0.951 32 E N 1.503 121.734 120.200 0.052 0.000 2.210 32 E HA 0.411 4.761 4.350 0.000 0.000 0.266 32 E C -0.991 175.630 176.600 0.035 0.000 0.883 32 E CA -0.925 55.498 56.400 0.038 0.000 0.761 32 E CB 2.289 32.008 29.700 0.031 0.000 1.156 32 E HN 0.292 nan 8.360 nan 0.000 0.412 33 L N 3.742 124.980 121.223 0.025 0.000 2.319 33 L HA 0.431 4.771 4.340 0.000 0.000 0.281 33 L C -0.909 175.970 176.870 0.014 0.000 1.005 33 L CA -0.830 54.022 54.840 0.021 0.000 0.828 33 L CB 1.393 43.464 42.059 0.021 0.000 1.227 33 L HN 0.375 nan 8.230 nan 0.000 0.415 34 V N 1.851 121.768 119.914 0.005 0.000 3.078 34 V HA 0.708 4.828 4.120 0.000 0.000 0.311 34 V C -0.736 175.342 176.094 -0.026 0.000 1.138 34 V CA -1.006 61.291 62.300 -0.004 0.000 1.007 34 V CB 2.053 33.869 31.823 -0.011 0.000 1.045 34 V HN 0.576 nan 8.190 nan 0.000 0.432 35 K N 2.112 122.496 120.400 -0.026 0.000 2.218 35 K HA 0.513 4.833 4.320 0.000 0.000 0.276 35 K C -2.619 173.885 176.600 -0.159 0.000 1.022 35 K CA -2.051 54.193 56.287 -0.072 0.000 0.946 35 K CB 0.827 33.316 32.500 -0.019 0.000 1.000 35 K HN 0.541 nan 8.250 nan 0.000 0.468 36 P HA -0.102 nan 4.420 nan 0.000 0.267 36 P C 0.790 177.944 177.300 -0.243 0.000 1.195 36 P CA 1.054 63.913 63.100 -0.401 0.000 0.773 36 P CB 0.354 31.512 31.700 -0.903 0.000 0.837 37 G N 0.102 108.803 108.800 -0.165 0.000 2.245 37 G HA2 -0.256 3.704 3.960 0.000 0.000 0.264 37 G HA3 -0.256 3.704 3.960 0.000 0.000 0.264 37 G C 0.590 175.453 174.900 -0.062 0.000 0.985 37 G CA 0.320 45.365 45.100 -0.092 0.000 0.625 37 G HN 0.860 nan 8.290 nan 0.000 0.536 38 A N -0.538 122.246 122.820 -0.060 0.000 2.251 38 A HA 0.818 5.138 4.320 0.000 0.000 0.278 38 A C 0.606 178.165 177.584 -0.042 0.000 1.206 38 A CA 0.945 52.965 52.037 -0.028 0.000 0.822 38 A CB 0.670 19.663 19.000 -0.012 0.000 1.187 38 A HN 1.217 nan 8.150 nan 0.000 0.504 39 S N -1.354 114.325 115.700 -0.034 0.000 2.575 39 S HA 0.572 5.042 4.470 0.000 0.000 0.278 39 S C -0.614 173.953 174.600 -0.055 0.000 1.139 39 S CA -0.401 57.767 58.200 -0.054 0.000 0.954 39 S CB 1.496 64.663 63.200 -0.056 0.000 1.054 39 S HN 1.231 nan 8.310 nan 0.000 0.483 40 V N 0.281 120.149 119.914 -0.078 0.000 3.019 40 V HA 0.797 4.917 4.120 0.000 0.000 0.317 40 V C -0.558 175.471 176.094 -0.110 0.000 1.094 40 V CA -0.982 61.271 62.300 -0.078 0.000 1.000 40 V CB 1.871 33.650 31.823 -0.073 0.000 1.060 40 V HN 0.859 nan 8.190 nan 0.000 0.443 41 K N 3.322 123.666 120.400 -0.094 0.000 2.668 41 K HA 0.536 4.856 4.320 0.000 0.000 0.246 41 K C -0.738 175.837 176.600 -0.043 0.000 0.976 41 K CA -0.555 55.666 56.287 -0.109 0.000 0.902 41 K CB 1.576 33.997 32.500 -0.133 0.000 1.172 41 K HN 1.006 nan 8.250 nan 0.000 0.452 42 M N 1.087 120.667 119.600 -0.033 0.000 2.368 42 M HA 0.482 4.962 4.480 0.000 0.000 0.311 42 M C -0.118 176.342 176.300 0.266 0.000 1.168 42 M CA -0.420 54.939 55.300 0.098 0.000 1.044 42 M CB 1.476 34.143 32.600 0.111 0.000 1.506 42 M HN 0.468 nan 8.290 nan 0.000 0.475 43 S N 0.411 116.317 115.700 0.345 0.000 2.726 43 S HA 0.789 5.259 4.470 0.000 0.000 0.308 43 S C -0.998 173.799 174.600 0.327 0.000 1.115 43 S CA -0.778 57.646 58.200 0.374 0.000 0.965 43 S CB 1.925 65.329 63.200 0.341 0.000 1.145 43 S HN 1.035 nan 8.310 nan 0.000 0.532 44 c N 1.474 120.176 118.600 0.170 0.000 2.887 44 c HA 0.613 5.183 4.570 0.000 0.000 0.379 44 c C -1.013 173.069 174.090 -0.012 0.000 1.064 44 c CA -0.483 55.906 56.329 0.099 0.000 1.282 44 c CB -0.034 42.521 42.510 0.075 0.000 1.749 44 c HN 1.078 nan 8.230 nan 0.000 0.489 45 K N 4.596 124.979 120.400 -0.028 0.000 2.263 45 K HA 0.738 5.058 4.320 0.000 0.000 0.272 45 K C 0.149 176.706 176.600 -0.072 0.000 1.033 45 K CA -0.082 56.145 56.287 -0.101 0.000 0.884 45 K CB 1.300 33.745 32.500 -0.092 0.000 1.107 45 K HN 0.865 nan 8.250 nan 0.000 0.460 46 A N 2.699 125.456 122.820 -0.105 0.000 2.302 46 A HA 0.565 4.885 4.320 0.000 0.000 0.285 46 A C -0.627 176.845 177.584 -0.185 0.000 1.105 46 A CA -0.339 51.657 52.037 -0.068 0.000 0.816 46 A CB 0.650 19.656 19.000 0.009 0.000 1.067 46 A HN 0.834 nan 8.150 nan 0.000 0.489 47 S N -0.639 114.969 115.700 -0.155 0.000 2.547 47 S HA 0.637 5.107 4.470 0.000 0.000 0.270 47 S C 0.264 174.807 174.600 -0.094 0.000 1.150 47 S CA 0.212 58.325 58.200 -0.146 0.000 0.850 47 S CB 0.993 64.142 63.200 -0.086 0.000 1.118 47 S HN 2.643 nan 8.310 nan 0.000 0.461 48 G N 0.289 109.042 108.800 -0.078 0.000 2.143 48 G HA2 -0.092 3.868 3.960 0.000 0.000 0.248 48 G HA3 -0.092 3.868 3.960 0.000 0.000 0.248 48 G C -0.304 174.631 174.900 0.057 0.000 0.991 48 G CA 1.064 46.149 45.100 -0.024 0.000 0.689 48 G HN 2.296 nan 8.290 nan 0.000 0.522 49 Y N -2.173 118.088 120.300 -0.064 0.000 2.573 49 Y HA 0.563 5.113 4.550 0.000 0.000 0.328 49 Y C 0.006 175.955 175.900 0.082 0.000 1.170 49 Y CA -0.971 57.106 58.100 -0.038 0.000 1.078 49 Y CB 0.191 38.505 38.460 -0.244 0.000 1.341 49 Y HN 0.612 nan 8.280 nan 0.000 0.459 50 T N 2.211 116.955 114.554 0.318 0.000 2.800 50 T HA 0.020 4.370 4.350 0.000 0.000 0.266 50 T C 0.830 175.699 174.700 0.282 0.000 0.939 50 T CA -0.001 62.240 62.100 0.235 0.000 1.199 50 T CB -0.498 68.518 68.868 0.246 0.000 0.899 50 T HN 0.697 nan 8.240 nan 0.000 0.555 51 F N 3.986 123.813 119.950 -0.205 0.000 2.101 51 F HA -0.292 4.235 4.527 0.000 0.000 0.298 51 F C 2.236 178.153 175.800 0.196 0.000 1.076 51 F CA 2.473 60.363 58.000 -0.183 0.000 1.248 51 F CB -0.832 38.049 39.000 -0.198 0.000 0.999 51 F HN 0.648 nan 8.300 nan 0.000 0.488 52 T N -3.303 111.296 114.554 0.075 0.000 3.113 52 T HA 0.026 4.376 4.350 0.000 0.000 0.256 52 T C 1.890 176.633 174.700 0.071 0.000 1.131 52 T CA 0.811 62.932 62.100 0.035 0.000 1.074 52 T CB -0.274 68.713 68.868 0.197 0.000 0.944 52 T HN 0.215 nan 8.240 nan 0.000 0.516 53 S N 0.471 116.255 115.700 0.141 0.000 2.489 53 S HA 0.187 4.657 4.470 0.000 0.000 0.228 53 S C -0.406 174.015 174.600 -0.298 0.000 0.995 53 S CA 0.144 58.288 58.200 -0.093 0.000 0.934 53 S CB -0.189 62.934 63.200 -0.128 0.000 0.771 53 S HN 0.635 nan 8.310 nan 0.000 0.522 54 Y N 0.215 120.524 120.300 0.016 0.000 2.477 54 Y HA 0.533 5.084 4.550 0.000 0.000 0.347 54 Y C 0.120 175.966 175.900 -0.089 0.000 0.981 54 Y CA -2.136 55.932 58.100 -0.055 0.000 1.033 54 Y CB 0.645 39.008 38.460 -0.162 0.000 1.245 54 Y HN -0.113 nan 8.280 nan 0.000 0.455 55 V N 0.472 120.406 119.914 0.034 0.000 3.385 55 V HA 0.546 4.666 4.120 0.000 0.000 0.301 55 V C -0.244 175.821 176.094 -0.049 0.000 1.082 55 V CA -0.678 61.587 62.300 -0.059 0.000 1.085 55 V CB 1.272 32.946 31.823 -0.249 0.000 1.152 55 V HN 0.803 nan 8.190 nan 0.000 0.465 56 M N 1.861 121.432 119.600 -0.048 0.000 2.197 56 M HA 0.580 5.060 4.480 0.000 0.000 0.301 56 M C -0.866 175.402 176.300 -0.054 0.000 0.987 56 M CA -0.091 55.188 55.300 -0.035 0.000 0.921 56 M CB 1.014 33.639 32.600 0.042 0.000 1.569 56 M HN 0.969 nan 8.290 nan 0.000 0.431 57 H N 2.080 121.108 119.070 -0.069 0.000 2.559 57 H HA 0.700 5.256 4.556 0.000 0.000 0.343 57 H C -1.590 173.588 175.328 -0.250 0.000 1.209 57 H CA 0.316 56.404 56.048 0.067 0.000 1.287 57 H CB 1.142 30.981 29.762 0.128 0.000 1.650 57 H HN 0.706 nan 8.280 nan 0.000 0.567 58 W N 0.723 122.111 121.300 0.146 0.000 2.830 58 W HA 0.530 5.190 4.660 0.000 0.000 0.335 58 W C -1.445 175.105 176.519 0.052 0.000 1.043 58 W CA -0.536 56.850 57.345 0.069 0.000 1.239 58 W CB 1.404 30.862 29.460 -0.002 0.000 1.378 58 W HN 0.226 nan 8.180 nan 0.000 0.456 59 V N 3.420 123.537 119.914 0.338 0.000 2.555 59 V HA 0.486 4.606 4.120 0.000 0.000 0.302 59 V C -0.219 176.084 176.094 0.349 0.000 1.038 59 V CA -1.449 61.051 62.300 0.333 0.000 0.887 59 V CB 1.755 33.839 31.823 0.435 0.000 0.991 59 V HN 0.397 nan 8.190 nan 0.000 0.434 60 K N 3.634 124.144 120.400 0.183 0.000 2.206 60 K HA 0.585 4.905 4.320 0.000 0.000 0.264 60 K C -0.828 175.792 176.600 0.033 0.000 0.967 60 K CA -0.562 55.718 56.287 -0.012 0.000 0.844 60 K CB 1.533 34.053 32.500 0.034 0.000 1.099 60 K HN 0.781 nan 8.250 nan 0.000 0.441 61 Q N 4.476 124.231 119.800 -0.075 0.000 2.397 61 Q HA 0.193 4.533 4.340 0.000 0.000 0.260 61 Q C -1.222 174.750 176.000 -0.048 0.000 1.002 61 Q CA -0.705 55.116 55.803 0.031 0.000 0.716 61 Q CB 1.189 30.036 28.738 0.182 0.000 1.258 61 Q HN 0.436 nan 8.270 nan 0.000 0.477 62 K N 4.939 125.332 120.400 -0.011 0.000 2.383 62 K HA 0.088 4.408 4.320 0.000 0.000 0.286 62 K C -2.016 174.588 176.600 0.007 0.000 1.051 62 K CA -1.230 55.051 56.287 -0.009 0.000 0.974 62 K CB 0.768 33.283 32.500 0.026 0.000 0.968 62 K HN 0.496 nan 8.250 nan 0.000 0.475 63 P HA -0.339 nan 4.420 nan 0.000 0.251 63 P C 1.107 178.418 177.300 0.018 0.000 0.764 63 P CA 2.324 65.429 63.100 0.009 0.000 1.085 63 P CB -0.056 31.650 31.700 0.009 0.000 0.796 64 G N -1.618 107.193 108.800 0.018 0.000 2.448 64 G HA2 -0.136 3.824 3.960 0.000 0.000 0.218 64 G HA3 -0.136 3.824 3.960 0.000 0.000 0.218 64 G C 0.694 175.608 174.900 0.023 0.000 1.135 64 G CA 0.537 45.648 45.100 0.019 0.000 0.784 64 G HN 0.442 nan 8.290 nan 0.000 0.543 65 Q N -0.415 119.402 119.800 0.029 0.000 2.697 65 Q HA 0.447 4.787 4.340 0.000 0.000 0.196 65 Q C 1.169 177.195 176.000 0.044 0.000 1.121 65 Q CA -0.123 55.702 55.803 0.037 0.000 1.151 65 Q CB 0.241 29.006 28.738 0.044 0.000 1.250 65 Q HN 0.237 nan 8.270 nan 0.000 0.658 66 G N -0.492 108.340 108.800 0.052 0.000 2.494 66 G HA2 0.418 4.378 3.960 0.000 0.000 0.270 66 G HA3 0.418 4.378 3.960 0.000 0.000 0.270 66 G C -0.731 174.222 174.900 0.089 0.000 1.423 66 G CA -0.763 44.372 45.100 0.058 0.000 1.055 66 G HN 0.362 nan 8.290 nan 0.000 0.536 67 L N -0.267 121.016 121.223 0.100 0.000 2.334 67 L HA 0.502 4.842 4.340 0.000 0.000 0.277 67 L C 0.134 177.112 176.870 0.181 0.000 1.075 67 L CA -0.285 54.648 54.840 0.155 0.000 0.804 67 L CB 1.531 43.685 42.059 0.157 0.000 1.174 67 L HN 0.551 nan 8.230 nan 0.000 0.438 68 E N 1.606 121.933 120.200 0.211 0.000 2.256 68 E HA 0.180 4.530 4.350 0.000 0.000 0.268 68 E C -1.754 174.981 176.600 0.225 0.000 0.877 68 E CA -0.787 55.749 56.400 0.227 0.000 0.757 68 E CB 1.602 31.444 29.700 0.238 0.000 1.183 68 E HN 0.455 nan 8.360 nan 0.000 0.418 69 W N 6.330 127.672 121.300 0.070 0.000 2.287 69 W HA 0.304 4.964 4.660 0.000 0.000 0.313 69 W C -0.224 176.240 176.519 -0.091 0.000 1.267 69 W CA -0.186 57.184 57.345 0.041 0.000 1.201 69 W CB 0.560 30.071 29.460 0.086 0.000 1.196 69 W HN 0.669 nan 8.180 nan 0.000 0.536 70 I N 4.062 124.140 120.570 -0.820 0.000 2.947 70 I HA 0.401 4.571 4.170 0.000 0.000 0.263 70 I C 1.351 176.757 176.117 -1.185 0.000 1.130 70 I CA 0.831 61.531 61.300 -1.000 0.000 1.448 70 I CB -0.188 37.406 38.000 -0.676 0.000 1.222 70 I HN 0.590 nan 8.210 nan 0.000 0.453 71 G N -0.329 107.599 108.800 -1.453 0.000 2.327 71 G HA2 0.273 4.233 3.960 0.000 0.000 0.291 71 G HA3 0.273 4.233 3.960 0.000 0.000 0.291 71 G C -2.038 172.711 174.900 -0.252 0.000 1.290 71 G CA -0.362 43.997 45.100 -1.235 0.000 0.857 71 G HN 0.117 nan 8.290 nan 0.000 0.520 72 Y N -1.638 118.544 120.300 -0.197 0.000 2.655 72 Y HA 0.871 5.421 4.550 0.000 0.000 0.336 72 Y C -1.213 174.590 175.900 -0.162 0.000 1.154 72 Y CA -1.872 56.141 58.100 -0.144 0.000 1.055 72 Y CB 1.713 39.924 38.460 -0.416 0.000 1.295 72 Y HN 1.033 nan 8.280 nan 0.000 0.465 73 I N 2.461 123.123 120.570 0.153 0.000 2.498 73 I HA 0.482 4.652 4.170 0.000 0.000 0.290 73 I C -1.576 174.647 176.117 0.177 0.000 1.032 73 I CA -0.768 60.590 61.300 0.097 0.000 1.073 73 I CB 1.805 39.880 38.000 0.125 0.000 1.251 73 I HN 0.778 nan 8.210 nan 0.000 0.426 74 N N 8.726 127.520 118.700 0.156 0.000 2.589 74 N HA 0.389 5.129 4.740 0.000 0.000 0.232 74 N C -2.168 173.383 175.510 0.068 0.000 1.015 74 N CA -2.265 50.859 53.050 0.124 0.000 0.931 74 N CB 1.489 40.081 38.487 0.175 0.000 1.150 74 N HN 0.359 nan 8.380 nan 0.000 0.512 75 P HA -0.214 nan 4.420 nan 0.000 0.217 75 P C 1.039 178.375 177.300 0.060 0.000 1.158 75 P CA 1.301 64.365 63.100 -0.060 0.000 0.887 75 P CB -0.044 31.316 31.700 -0.566 0.000 0.792 76 Y N 1.295 121.571 120.300 -0.040 0.000 2.139 76 Y HA -0.239 4.311 4.550 0.000 0.000 0.282 76 Y C 1.506 177.419 175.900 0.020 0.000 1.179 76 Y CA 2.151 60.250 58.100 -0.001 0.000 1.161 76 Y CB -0.534 37.915 38.460 -0.018 0.000 0.970 76 Y HN 0.076 nan 8.280 nan 0.000 0.511 77 N N -2.022 116.697 118.700 0.031 0.000 2.194 77 N HA 0.008 4.748 4.740 0.000 0.000 0.231 77 N C -0.538 174.978 175.510 0.010 0.000 1.247 77 N CA 0.794 53.815 53.050 -0.048 0.000 0.884 77 N CB -0.040 38.486 38.487 0.065 0.000 1.146 77 N HN 0.316 nan 8.380 nan 0.000 0.516 78 D N 0.178 120.600 120.400 0.038 0.000 2.882 78 D HA -0.138 4.502 4.640 0.000 0.000 0.229 78 D C 0.409 176.735 176.300 0.043 0.000 1.167 78 D CA 1.409 55.439 54.000 0.051 0.000 0.759 78 D CB -1.411 39.415 40.800 0.043 0.000 1.088 78 D HN 0.606 nan 8.370 nan 0.000 0.425 79 G N -0.086 108.746 108.800 0.053 0.000 2.476 79 G HA2 0.556 4.516 3.960 0.000 0.000 0.269 79 G HA3 0.556 4.516 3.960 0.000 0.000 0.269 79 G C 0.285 175.171 174.900 -0.023 0.000 1.195 79 G CA 0.424 45.545 45.100 0.035 0.000 0.843 79 G HN 0.222 nan 8.290 nan 0.000 0.545 80 T N -1.522 112.963 114.554 -0.115 0.000 2.923 80 T HA 0.649 4.999 4.350 0.000 0.000 0.311 80 T C -1.089 173.324 174.700 -0.479 0.000 1.183 80 T CA -1.072 60.807 62.100 -0.369 0.000 1.020 80 T CB 2.553 71.204 68.868 -0.361 0.000 1.165 80 T HN 0.417 nan 8.240 nan 0.000 0.482 81 K N 1.570 121.431 120.400 -0.899 0.000 2.324 81 K HA 0.581 4.902 4.320 0.000 0.000 0.253 81 K C -1.831 174.396 176.600 -0.623 0.000 0.932 81 K CA -0.748 55.210 56.287 -0.549 0.000 0.799 81 K CB 1.653 33.890 32.500 -0.440 0.000 1.154 81 K HN 0.787 nan 8.250 nan 0.000 0.425 82 Y N 0.841 121.037 120.300 -0.173 0.000 2.524 82 Y HA 0.266 4.816 4.550 0.000 0.000 0.344 82 Y C 0.628 176.437 175.900 -0.152 0.000 1.012 82 Y CA -0.933 57.014 58.100 -0.256 0.000 1.068 82 Y CB 1.446 39.823 38.460 -0.139 0.000 1.249 82 Y HN 0.533 nan 8.280 nan 0.000 0.468 83 N N 1.901 120.532 118.700 -0.115 0.000 2.411 83 N HA -0.014 4.726 4.740 0.000 0.000 0.259 83 N C 0.878 176.535 175.510 0.245 0.000 1.103 83 N CA 0.177 53.317 53.050 0.150 0.000 0.954 83 N CB 1.088 39.650 38.487 0.124 0.000 1.085 83 N HN 0.777 nan 8.380 nan 0.000 0.485 84 E N 3.770 124.100 120.200 0.216 0.000 2.149 84 E HA -0.345 4.005 4.350 0.000 0.000 0.215 84 E C 1.278 177.942 176.600 0.106 0.000 1.055 84 E CA 2.031 58.516 56.400 0.141 0.000 0.870 84 E CB -0.086 29.683 29.700 0.114 0.000 0.764 84 E HN 0.784 nan 8.360 nan 0.000 0.463 85 K N -1.211 119.269 120.400 0.134 0.000 2.218 85 K HA -0.175 4.145 4.320 0.000 0.000 0.205 85 K C 1.082 177.555 176.600 -0.213 0.000 1.046 85 K CA 1.541 57.817 56.287 -0.017 0.000 0.933 85 K CB -0.272 32.229 32.500 0.002 0.000 0.728 85 K HN 0.231 nan 8.250 nan 0.000 0.454 86 F N 1.025 120.967 119.950 -0.012 0.000 2.641 86 F HA 0.217 4.744 4.527 0.000 0.000 0.302 86 F C 0.068 175.777 175.800 -0.152 0.000 1.098 86 F CA -0.421 57.551 58.000 -0.047 0.000 1.318 86 F CB 0.515 39.511 39.000 -0.006 0.000 1.035 86 F HN -0.301 nan 8.300 nan 0.000 0.551 87 K N 0.662 121.023 120.400 -0.066 0.000 2.383 87 K HA 0.365 4.685 4.320 0.000 0.000 0.286 87 K C 1.011 177.503 176.600 -0.181 0.000 1.051 87 K CA 0.697 56.855 56.287 -0.214 0.000 0.974 87 K CB 0.509 32.919 32.500 -0.149 0.000 0.968 87 K HN 0.363 nan 8.250 nan 0.000 0.475 88 G N 2.660 111.330 108.800 -0.217 0.000 2.179 88 G HA2 -0.247 3.713 3.960 0.000 0.000 0.220 88 G HA3 -0.247 3.713 3.960 0.000 0.000 0.220 88 G C 0.737 175.556 174.900 -0.135 0.000 0.990 88 G CA 0.527 45.532 45.100 -0.159 0.000 0.646 88 G HN 0.577 nan 8.290 nan 0.000 0.517 89 K N 0.321 120.647 120.400 -0.125 0.000 2.431 89 K HA 0.751 5.071 4.320 0.000 0.000 0.213 89 K C 1.259 177.826 176.600 -0.056 0.000 1.258 89 K CA 1.407 57.649 56.287 -0.074 0.000 0.845 89 K CB -0.048 32.423 32.500 -0.049 0.000 1.498 89 K HN 0.961 nan 8.250 nan 0.000 0.451 90 A N 0.402 123.219 122.820 -0.004 0.000 2.310 90 A HA 0.613 4.933 4.320 0.000 0.000 0.299 90 A C -0.970 176.567 177.584 -0.079 0.000 1.147 90 A CA -0.244 51.781 52.037 -0.020 0.000 0.818 90 A CB 0.847 19.904 19.000 0.095 0.000 1.096 90 A HN 0.265 nan 8.150 nan 0.000 0.495 91 T N 3.381 117.898 114.554 -0.060 0.000 3.008 91 T HA 0.418 4.768 4.350 0.000 0.000 0.328 91 T C -0.262 174.442 174.700 0.006 0.000 1.020 91 T CA -0.198 61.904 62.100 0.004 0.000 1.043 91 T CB 0.072 68.900 68.868 -0.067 0.000 1.010 91 T HN 0.495 nan 8.240 nan 0.000 0.466 92 L N 2.470 123.766 121.223 0.123 0.000 2.439 92 L HA 0.828 5.168 4.340 0.000 0.000 0.261 92 L C 0.821 177.720 176.870 0.049 0.000 1.153 92 L CA -0.465 54.347 54.840 -0.047 0.000 0.808 92 L CB 1.063 43.044 42.059 -0.130 0.000 1.126 92 L HN 0.656 nan 8.230 nan 0.000 0.460 93 T N -0.275 114.337 114.554 0.095 0.000 2.831 93 T HA 0.465 4.815 4.350 0.000 0.000 0.333 93 T C -1.106 173.730 174.700 0.226 0.000 1.684 93 T CA -0.229 61.962 62.100 0.153 0.000 1.049 93 T CB 1.493 70.455 68.868 0.155 0.000 1.518 93 T HN 0.901 nan 8.240 nan 0.000 0.491 94 S N 1.372 117.209 115.700 0.227 0.000 2.697 94 S HA 0.797 5.267 4.470 0.000 0.000 0.289 94 S C -1.632 173.104 174.600 0.226 0.000 1.149 94 S CA -0.629 57.729 58.200 0.264 0.000 0.850 94 S CB 2.089 65.515 63.200 0.377 0.000 1.151 94 S HN 0.947 nan 8.310 nan 0.000 0.491 95 D N -0.448 120.048 120.400 0.160 0.000 2.330 95 D HA 0.456 5.096 4.640 0.000 0.000 0.249 95 D C 0.365 176.661 176.300 -0.007 0.000 1.306 95 D CA -0.469 53.584 54.000 0.088 0.000 0.956 95 D CB 1.003 41.855 40.800 0.087 0.000 1.261 95 D HN 0.397 nan 8.370 nan 0.000 0.544 96 K N 0.396 120.878 120.400 0.137 0.000 2.089 96 K HA -0.200 4.120 4.320 0.000 0.000 0.210 96 K C 2.040 178.624 176.600 -0.026 0.000 1.048 96 K CA 1.905 58.284 56.287 0.152 0.000 0.926 96 K CB -0.357 32.249 32.500 0.177 0.000 0.714 96 K HN 0.489 nan 8.250 nan 0.000 0.448 97 S N -0.012 115.674 115.700 -0.023 0.000 2.387 97 S HA -0.185 4.285 4.470 0.000 0.000 0.230 97 S C 1.851 176.389 174.600 -0.103 0.000 1.035 97 S CA 1.554 59.728 58.200 -0.042 0.000 1.014 97 S CB -0.532 62.660 63.200 -0.014 0.000 0.836 97 S HN 0.358 nan 8.310 nan 0.000 0.466 98 S N -0.384 115.215 115.700 -0.167 0.000 2.593 98 S HA 0.404 4.874 4.470 0.000 0.000 0.236 98 S C 0.376 174.725 174.600 -0.418 0.000 0.991 98 S CA 0.082 58.154 58.200 -0.213 0.000 0.963 98 S CB -0.284 62.838 63.200 -0.130 0.000 0.865 98 S HN 0.355 nan 8.310 nan 0.000 0.488 99 S N 1.106 116.383 115.700 -0.704 0.000 3.550 99 S HA -0.121 4.349 4.470 0.000 0.000 0.372 99 S C -0.117 173.709 174.600 -1.289 0.000 0.966 99 S CA 1.007 58.337 58.200 -1.451 0.000 1.229 99 S CB -2.013 60.748 63.200 -0.732 0.000 0.917 99 S HN 0.793 nan 8.310 nan 0.000 0.496 100 T N 1.305 115.228 114.554 -1.050 0.000 2.886 100 T HA 0.710 5.060 4.350 0.000 0.000 0.292 100 T C -0.074 174.392 174.700 -0.390 0.000 1.012 100 T CA 0.052 61.795 62.100 -0.594 0.000 0.982 100 T CB 1.897 70.428 68.868 -0.562 0.000 1.018 100 T HN 0.553 nan 8.240 nan 0.000 0.451 101 A N 2.688 125.430 122.820 -0.130 0.000 2.324 101 A HA 0.860 5.180 4.320 0.000 0.000 0.330 101 A C -1.602 175.988 177.584 0.010 0.000 1.165 101 A CA -0.549 51.571 52.037 0.138 0.000 0.813 101 A CB 0.632 19.911 19.000 0.464 0.000 1.197 101 A HN 0.756 nan 8.150 nan 0.000 0.484 102 Y N 0.107 120.561 120.300 0.256 0.000 2.536 102 Y HA 0.696 5.246 4.550 0.000 0.000 0.347 102 Y C 0.035 175.755 175.900 -0.299 0.000 1.000 102 Y CA -0.830 57.292 58.100 0.036 0.000 1.051 102 Y CB 2.329 40.788 38.460 -0.001 0.000 1.259 102 Y HN 0.739 nan 8.280 nan 0.000 0.468 103 M N 2.341 121.699 119.600 -0.403 0.000 2.393 103 M HA 0.462 4.942 4.480 0.000 0.000 0.299 103 M C -1.748 174.320 176.300 -0.386 0.000 1.103 103 M CA -0.453 54.422 55.300 -0.708 0.000 0.910 103 M CB 2.203 33.893 32.600 -1.516 0.000 1.659 103 M HN 0.849 nan 8.290 nan 0.000 0.445 104 E N 5.390 125.418 120.200 -0.287 0.000 2.220 104 E HA 0.464 4.814 4.350 0.000 0.000 0.256 104 E C -1.940 174.544 176.600 -0.194 0.000 0.881 104 E CA -0.558 55.718 56.400 -0.207 0.000 0.766 104 E CB 1.441 31.055 29.700 -0.144 0.000 1.187 104 E HN 0.775 nan 8.360 nan 0.000 0.419 105 L N 3.444 124.543 121.223 -0.205 0.000 2.312 105 L HA 0.418 4.758 4.340 0.000 0.000 0.281 105 L C 0.012 176.810 176.870 -0.119 0.000 1.070 105 L CA -0.498 54.241 54.840 -0.170 0.000 0.805 105 L CB 1.421 43.351 42.059 -0.215 0.000 1.174 105 L HN 0.554 nan 8.230 nan 0.000 0.434 106 S N 0.539 116.181 115.700 -0.097 0.000 2.536 106 S HA 0.437 4.908 4.470 0.000 0.000 0.298 106 S C 0.112 174.666 174.600 -0.075 0.000 1.083 106 S CA -0.671 57.479 58.200 -0.084 0.000 0.995 106 S CB 1.744 64.892 63.200 -0.086 0.000 1.058 106 S HN 0.667 nan 8.310 nan 0.000 0.488 107 S N 1.104 116.763 115.700 -0.069 0.000 3.608 107 S HA -0.149 4.321 4.470 0.000 0.000 0.382 107 S C 0.066 174.623 174.600 -0.073 0.000 0.945 107 S CA -0.124 58.035 58.200 -0.068 0.000 1.256 107 S CB -1.881 61.278 63.200 -0.068 0.000 0.913 107 S HN 0.724 nan 8.310 nan 0.000 0.518 108 L N 2.054 123.233 121.223 -0.074 0.000 2.601 108 L HA 0.133 4.473 4.340 0.000 0.000 0.277 108 L C 1.161 177.976 176.870 -0.092 0.000 1.219 108 L CA 0.953 55.751 54.840 -0.071 0.000 0.915 108 L CB 0.366 42.385 42.059 -0.067 0.000 1.160 108 L HN 0.542 nan 8.230 nan 0.000 0.494 109 T N 0.179 114.690 114.554 -0.071 0.000 2.889 109 T HA 0.255 4.605 4.350 0.000 0.000 0.278 109 T C 1.186 175.846 174.700 -0.067 0.000 0.995 109 T CA -0.019 62.031 62.100 -0.083 0.000 0.966 109 T CB 1.537 70.370 68.868 -0.059 0.000 1.237 109 T HN 0.693 nan 8.240 nan 0.000 0.591 110 S N 0.274 115.935 115.700 -0.066 0.000 2.387 110 S HA -0.028 4.442 4.470 0.000 0.000 0.226 110 S C 1.401 175.998 174.600 -0.004 0.000 1.026 110 S CA 1.043 59.218 58.200 -0.042 0.000 0.972 110 S CB -0.691 62.487 63.200 -0.038 0.000 0.814 110 S HN 0.819 nan 8.310 nan 0.000 0.477 111 E N 1.381 121.581 120.200 -0.001 0.000 2.515 111 E HA -0.010 4.341 4.350 0.000 0.000 0.201 111 E C 0.400 177.036 176.600 0.060 0.000 1.071 111 E CA 0.647 57.059 56.400 0.020 0.000 0.880 111 E CB -0.142 29.560 29.700 0.003 0.000 0.828 111 E HN 0.533 nan 8.360 nan 0.000 0.540 112 D N -0.231 120.214 120.400 0.074 0.000 2.369 112 D HA 0.042 4.682 4.640 0.000 0.000 0.211 112 D C -0.228 176.201 176.300 0.215 0.000 1.077 112 D CA 0.209 54.310 54.000 0.167 0.000 0.842 112 D CB 0.402 41.269 40.800 0.111 0.000 0.947 112 D HN -0.117 nan 8.370 nan 0.000 0.509 113 S N 0.823 116.591 115.700 0.114 0.000 2.455 113 S HA 0.595 5.065 4.470 0.000 0.000 0.278 113 S C 0.205 174.838 174.600 0.054 0.000 1.216 113 S CA -0.287 57.971 58.200 0.095 0.000 1.055 113 S CB 0.857 64.084 63.200 0.045 0.000 0.939 113 S HN 0.326 nan 8.310 nan 0.000 0.494 114 A N 3.308 126.140 122.820 0.021 0.000 2.438 114 A HA 0.653 4.973 4.320 0.000 0.000 0.301 114 A C -1.435 175.991 177.584 -0.263 0.000 1.101 114 A CA -0.747 51.192 52.037 -0.164 0.000 0.621 114 A CB 0.534 19.351 19.000 -0.306 0.000 1.350 114 A HN 0.506 nan 8.150 nan 0.000 0.496 115 V N 0.419 120.123 119.914 -0.349 0.000 2.472 115 V HA 0.556 4.676 4.120 0.000 0.000 0.290 115 V C -1.250 174.510 176.094 -0.556 0.000 1.037 115 V CA -0.212 61.881 62.300 -0.344 0.000 0.908 115 V CB 0.820 32.444 31.823 -0.331 0.000 0.985 115 V HN 0.654 nan 8.190 nan 0.000 0.454 116 Y N 3.559 123.774 120.300 -0.142 0.000 2.341 116 Y HA 0.654 5.204 4.550 0.000 0.000 0.338 116 Y C -0.453 175.442 175.900 -0.009 0.000 0.965 116 Y CA -0.611 57.513 58.100 0.039 0.000 1.108 116 Y CB 1.473 40.054 38.460 0.201 0.000 1.180 116 Y HN 0.538 nan 8.280 nan 0.000 0.458 117 Y N 1.592 122.108 120.300 0.360 0.000 2.487 117 Y HA 0.608 5.158 4.550 0.000 0.000 0.337 117 Y C 0.121 175.950 175.900 -0.117 0.000 1.076 117 Y CA -1.392 56.832 58.100 0.206 0.000 1.115 117 Y CB 1.406 40.089 38.460 0.372 0.000 1.235 117 Y HN 0.680 nan 8.280 nan 0.000 0.468 118 c N 0.560 118.991 118.600 -0.281 0.000 2.456 118 c HA 1.018 5.588 4.570 0.000 0.000 0.325 118 c C -0.257 173.543 174.090 -0.485 0.000 1.217 118 c CA -0.872 54.913 56.329 -0.907 0.000 1.687 118 c CB 0.197 41.919 42.510 -1.312 0.000 2.270 118 c HN 1.017 nan 8.230 nan 0.000 0.499 119 A N 3.196 125.683 122.820 -0.556 0.000 2.486 119 A HA 0.809 5.129 4.320 0.000 0.000 0.300 119 A C -0.616 176.773 177.584 -0.324 0.000 1.048 119 A CA -0.550 51.116 52.037 -0.619 0.000 0.696 119 A CB 1.193 19.317 19.000 -1.461 0.000 1.278 119 A HN 1.028 nan 8.150 nan 0.000 0.405 120 R N 1.824 122.186 120.500 -0.229 0.000 2.265 120 R HA 0.432 4.772 4.340 0.000 0.000 0.314 120 R C 0.157 176.421 176.300 -0.060 0.000 1.053 120 R CA 0.292 56.314 56.100 -0.130 0.000 0.931 120 R CB 0.790 30.916 30.300 -0.289 0.000 1.024 120 R HN 0.931 nan 8.270 nan 0.000 0.457 121 G N 2.054 110.916 108.800 0.103 0.000 2.395 121 G HA2 0.544 4.504 3.960 0.000 0.000 0.283 121 G HA3 0.544 4.504 3.960 0.000 0.000 0.283 121 G C -1.161 173.834 174.900 0.158 0.000 1.178 121 G CA -0.462 44.727 45.100 0.149 0.000 0.837 121 G HN 0.716 nan 8.290 nan 0.000 0.518 122 A N 1.958 124.849 122.820 0.118 0.000 2.343 122 A HA 0.535 4.855 4.320 0.000 0.000 0.308 122 A C 0.144 177.723 177.584 -0.008 0.000 1.092 122 A CA -0.710 51.415 52.037 0.148 0.000 0.751 122 A CB 1.094 20.189 19.000 0.159 0.000 1.203 122 A HN 0.845 nan 8.150 nan 0.000 0.452 123 Y N 3.447 123.634 120.300 -0.187 0.000 2.114 123 Y HA -0.232 4.318 4.550 0.000 0.000 0.284 123 Y C 2.269 177.941 175.900 -0.380 0.000 1.143 123 Y CA 2.655 60.471 58.100 -0.474 0.000 1.135 123 Y CB 0.037 38.295 38.460 -0.337 0.000 0.980 123 Y HN 0.715 nan 8.280 nan 0.000 0.499 124 K N 0.004 120.339 120.400 -0.109 0.000 2.589 124 K HA -0.168 4.152 4.320 0.000 0.000 0.195 124 K C 1.183 177.665 176.600 -0.197 0.000 1.040 124 K CA 1.487 57.690 56.287 -0.139 0.000 0.950 124 K CB -0.191 32.309 32.500 -0.001 0.000 0.781 124 K HN 0.177 nan 8.250 nan 0.000 0.486 125 R N 0.103 120.467 120.500 -0.227 0.000 2.690 125 R HA 0.149 4.489 4.340 0.000 0.000 0.419 125 R C -0.063 176.092 176.300 -0.241 0.000 1.090 125 R CA 0.453 56.440 56.100 -0.188 0.000 1.064 125 R CB 0.639 30.876 30.300 -0.105 0.000 1.391 125 R HN 0.421 nan 8.270 nan 0.000 0.586 126 G N 0.489 109.047 108.800 -0.403 0.000 2.249 126 G HA2 -0.358 3.602 3.960 0.000 0.000 0.273 126 G HA3 -0.358 3.602 3.960 0.000 0.000 0.273 126 G C 0.132 174.894 174.900 -0.229 0.000 1.036 126 G CA 0.633 45.510 45.100 -0.373 0.000 0.824 126 G HN 0.634 nan 8.290 nan 0.000 0.504 127 Y N -3.771 116.435 120.300 -0.157 0.000 4.916 127 Y HA -0.300 4.250 4.550 0.000 0.000 0.247 127 Y C 2.089 177.902 175.900 -0.146 0.000 0.962 127 Y CA 1.107 59.138 58.100 -0.116 0.000 1.933 127 Y CB -1.742 36.647 38.460 -0.118 0.000 1.451 127 Y HN 1.504 nan 8.280 nan 0.000 0.539 128 A N 0.670 123.467 122.820 -0.039 0.000 2.387 128 A HA 0.461 4.781 4.320 0.000 0.000 0.251 128 A C 0.509 178.033 177.584 -0.100 0.000 1.113 128 A CA 0.145 52.135 52.037 -0.080 0.000 0.794 128 A CB 0.222 19.180 19.000 -0.069 0.000 1.069 128 A HN 0.312 nan 8.150 nan 0.000 0.506 129 M N 1.381 120.917 119.600 -0.105 0.000 2.206 129 M HA 0.108 4.588 4.480 0.000 0.000 0.353 129 M C 0.103 176.385 176.300 -0.030 0.000 1.242 129 M CA -0.393 54.812 55.300 -0.160 0.000 1.179 129 M CB 0.657 33.034 32.600 -0.373 0.000 1.374 129 M HN 0.818 nan 8.290 nan 0.000 0.427 130 D N 2.304 122.655 120.400 -0.082 0.000 2.182 130 D HA -0.154 4.486 4.640 0.000 0.000 0.193 130 D C -0.365 175.798 176.300 -0.229 0.000 0.999 130 D CA 2.026 55.937 54.000 -0.150 0.000 0.850 130 D CB 0.183 40.964 40.800 -0.031 0.000 0.994 130 D HN 0.398 nan 8.370 nan 0.000 0.450 131 Y N -2.166 118.111 120.300 -0.039 0.000 2.485 131 Y HA 0.411 4.961 4.550 0.000 0.000 0.345 131 Y C -0.422 175.512 175.900 0.058 0.000 0.998 131 Y CA -1.064 57.081 58.100 0.075 0.000 1.059 131 Y CB 1.277 39.724 38.460 -0.021 0.000 1.234 131 Y HN -0.084 nan 8.280 nan 0.000 0.461 132 W N 0.350 121.694 121.300 0.074 0.000 2.719 132 W HA 0.706 5.366 4.660 0.000 0.000 0.352 132 W C 0.350 176.912 176.519 0.072 0.000 1.085 132 W CA -1.310 56.048 57.345 0.022 0.000 1.187 132 W CB 1.236 30.648 29.460 -0.079 0.000 1.417 132 W HN 0.691 nan 8.180 nan 0.000 0.557 133 G N 0.874 109.858 108.800 0.306 0.000 2.616 133 G HA2 0.230 4.190 3.960 0.000 0.000 0.268 133 G HA3 0.230 4.190 3.960 0.000 0.000 0.268 133 G C 0.634 175.749 174.900 0.359 0.000 1.213 133 G CA -0.407 44.838 45.100 0.242 0.000 0.926 133 G HN 0.542 nan 8.290 nan 0.000 0.523 134 Q N -0.283 119.672 119.800 0.258 0.000 2.378 134 Q HA 0.221 4.561 4.340 0.000 0.000 0.205 134 Q C 0.845 177.011 176.000 0.277 0.000 0.954 134 Q CA 1.004 56.961 55.803 0.256 0.000 0.901 134 Q CB -0.138 28.692 28.738 0.155 0.000 0.981 134 Q HN 1.752 nan 8.270 nan 0.000 0.483 135 G N 0.281 109.200 108.800 0.199 0.000 2.712 135 G HA2 -0.124 3.837 3.960 0.000 0.000 0.686 135 G HA3 -0.124 3.837 3.960 0.000 0.000 0.686 135 G C -0.932 173.954 174.900 -0.023 0.000 1.181 135 G CA -0.277 44.746 45.100 -0.128 0.000 0.762 135 G HN 0.169 nan 8.290 nan 0.000 0.641 136 T N 1.086 115.650 114.554 0.016 0.000 2.792 136 T HA 0.644 4.994 4.350 0.000 0.000 0.280 136 T C 0.371 175.135 174.700 0.107 0.000 0.990 136 T CA 0.239 62.402 62.100 0.106 0.000 0.960 136 T CB 1.634 70.621 68.868 0.198 0.000 0.939 136 T HN 1.222 nan 8.240 nan 0.000 0.439 137 S N 2.793 118.540 115.700 0.079 0.000 2.489 137 S HA 0.526 4.996 4.470 0.000 0.000 0.277 137 S C -0.423 174.247 174.600 0.116 0.000 1.230 137 S CA -0.557 57.688 58.200 0.075 0.000 1.053 137 S CB 0.103 63.328 63.200 0.041 0.000 0.955 137 S HN 0.477 nan 8.310 nan 0.000 0.488 138 V N 5.777 125.791 119.914 0.166 0.000 2.407 138 V HA 0.456 4.576 4.120 0.000 0.000 0.291 138 V C -0.299 175.864 176.094 0.115 0.000 1.018 138 V CA -0.715 61.681 62.300 0.160 0.000 0.842 138 V CB 1.705 33.680 31.823 0.253 0.000 0.996 138 V HN 0.988 nan 8.190 nan 0.000 0.426 139 T N 2.904 117.497 114.554 0.066 0.000 2.791 139 T HA 0.549 4.899 4.350 0.000 0.000 0.288 139 T C -0.411 174.300 174.700 0.019 0.000 0.999 139 T CA -0.594 61.531 62.100 0.041 0.000 0.952 139 T CB 1.539 70.425 68.868 0.030 0.000 0.938 139 T HN 0.223 nan 8.240 nan 0.000 0.444 140 V N 3.270 123.187 119.914 0.006 0.000 2.304 140 V HA 0.639 4.759 4.120 0.000 0.000 0.269 140 V C 0.224 176.285 176.094 -0.055 0.000 1.036 140 V CA -0.246 62.033 62.300 -0.035 0.000 0.840 140 V CB 0.537 32.328 31.823 -0.053 0.000 1.036 140 V HN 1.007 nan 8.190 nan 0.000 0.466 141 S N 3.161 118.834 115.700 -0.046 0.000 2.588 141 S HA 0.604 5.074 4.470 0.000 0.000 0.275 141 S C -0.003 174.600 174.600 0.005 0.000 1.130 141 S CA -0.282 57.902 58.200 -0.027 0.000 0.855 141 S CB 2.156 65.359 63.200 0.004 0.000 1.116 141 S HN 0.728 nan 8.310 nan 0.000 0.472 160 L N 0.990 122.208 121.223 -0.008 0.000 2.375 160 L HA 0.683 5.023 4.340 0.000 0.000 0.271 160 L C -0.839 176.031 176.870 0.000 0.000 1.107 160 L CA -0.397 54.438 54.840 -0.008 0.000 0.806 160 L CB 1.270 43.313 42.059 -0.027 0.000 1.146 160 L HN 0.152 nan 8.230 nan 0.000 0.447 161 V N 5.569 125.490 119.914 0.012 0.000 2.531 161 V HA 0.429 4.549 4.120 0.000 0.000 0.301 161 V C -0.328 175.786 176.094 0.033 0.000 1.034 161 V CA -0.568 61.746 62.300 0.023 0.000 0.865 161 V CB 1.772 33.612 31.823 0.029 0.000 0.995 161 V HN 0.658 nan 8.190 nan 0.000 0.424 162 M N 4.722 124.345 119.600 0.038 0.000 2.044 162 M HA 0.432 4.912 4.480 0.000 0.000 0.333 162 M C -0.080 176.263 176.300 0.071 0.000 1.004 162 M CA -0.197 55.132 55.300 0.047 0.000 0.954 162 M CB 1.145 33.764 32.600 0.031 0.000 1.468 162 M HN 0.709 nan 8.290 nan 0.000 0.414 163 S N 4.102 119.847 115.700 0.076 0.000 2.472 163 S HA 0.857 5.327 4.470 0.000 0.000 0.303 163 S C -0.671 173.991 174.600 0.103 0.000 1.099 163 S CA -0.822 57.429 58.200 0.084 0.000 1.077 163 S CB 2.034 65.276 63.200 0.071 0.000 1.031 163 S HN 0.630 nan 8.310 nan 0.000 0.487 164 Q N 0.487 120.356 119.800 0.115 0.000 2.309 164 Q HA 0.736 5.076 4.340 0.000 0.000 0.273 164 Q C -1.163 174.914 176.000 0.129 0.000 1.040 164 Q CA -0.883 55.007 55.803 0.144 0.000 0.834 164 Q CB 1.914 30.762 28.738 0.185 0.000 1.345 164 Q HN 0.781 nan 8.270 nan 0.000 0.414 165 S N 0.805 116.580 115.700 0.125 0.000 2.667 165 S HA 0.794 5.264 4.470 0.000 0.000 0.292 165 S C -2.749 171.905 174.600 0.091 0.000 1.126 165 S CA -1.447 56.809 58.200 0.093 0.000 0.881 165 S CB 1.823 65.065 63.200 0.069 0.000 1.132 165 S HN 0.632 nan 8.310 nan 0.000 0.492 166 P HA 0.187 nan 4.420 nan 0.000 0.272 166 P C 0.693 178.023 177.300 0.051 0.000 1.240 166 P CA -0.239 62.889 63.100 0.046 0.000 0.791 166 P CB 0.995 32.712 31.700 0.027 0.000 0.978 167 S N 0.621 116.347 115.700 0.043 0.000 2.419 167 S HA -0.043 4.427 4.470 0.000 0.000 0.233 167 S C 0.662 175.282 174.600 0.034 0.000 1.016 167 S CA 1.309 59.533 58.200 0.041 0.000 0.974 167 S CB -0.510 62.711 63.200 0.036 0.000 0.786 167 S HN 0.803 nan 8.310 nan 0.000 0.492 168 S N -0.645 115.072 115.700 0.029 0.000 2.622 168 S HA 0.536 5.006 4.470 0.000 0.000 0.275 168 S C -1.279 173.332 174.600 0.018 0.000 1.112 168 S CA -0.862 57.354 58.200 0.026 0.000 0.837 168 S CB 0.940 64.154 63.200 0.024 0.000 1.082 168 S HN 0.898 nan 8.310 nan 0.000 0.456 169 L N -1.106 120.126 121.223 0.014 0.000 2.545 169 L HA 1.007 5.347 4.340 0.000 0.000 0.258 169 L C -0.966 175.905 176.870 0.001 0.000 0.942 169 L CA -1.156 53.686 54.840 0.003 0.000 0.855 169 L CB 1.359 43.414 42.059 -0.008 0.000 1.374 169 L HN 1.213 nan 8.230 nan 0.000 0.411 170 A N 2.589 125.407 122.820 -0.004 0.000 2.317 170 A HA 0.891 5.211 4.320 0.000 0.000 0.327 170 A C -0.776 176.798 177.584 -0.015 0.000 1.178 170 A CA -0.612 51.422 52.037 -0.005 0.000 0.817 170 A CB 1.719 20.715 19.000 -0.006 0.000 1.189 170 A HN 0.631 nan 8.150 nan 0.000 0.489 171 V N 1.468 121.371 119.914 -0.018 0.000 2.841 171 V HA 0.370 4.490 4.120 0.000 0.000 0.310 171 V C 0.322 176.404 176.094 -0.020 0.000 1.090 171 V CA -0.607 61.678 62.300 -0.025 0.000 0.930 171 V CB 2.411 34.210 31.823 -0.040 0.000 1.014 171 V HN 0.946 nan 8.190 nan 0.000 0.425 172 S N 2.987 118.681 115.700 -0.009 0.000 2.531 172 S HA 0.465 4.935 4.470 0.000 0.000 0.279 172 S C 0.566 175.170 174.600 0.006 0.000 1.305 172 S CA 0.026 58.235 58.200 0.014 0.000 1.058 172 S CB 0.983 64.226 63.200 0.072 0.000 0.899 172 S HN 1.162 nan 8.310 nan 0.000 0.493 173 A N 2.806 125.622 122.820 -0.006 0.000 2.598 173 A HA 0.408 4.728 4.320 0.000 0.000 0.239 173 A C 1.622 179.192 177.584 -0.024 0.000 1.032 173 A CA 0.609 52.624 52.037 -0.036 0.000 0.760 173 A CB -0.986 17.965 19.000 -0.081 0.000 0.946 173 A HN 1.737 nan 8.150 nan 0.000 0.512 174 G N 1.338 110.111 108.800 -0.044 0.000 2.317 174 G HA2 -0.208 3.752 3.960 0.000 0.000 0.227 174 G HA3 -0.208 3.752 3.960 0.000 0.000 0.227 174 G C 0.250 175.119 174.900 -0.051 0.000 1.042 174 G CA 0.306 45.378 45.100 -0.046 0.000 0.623 174 G HN 0.890 nan 8.290 nan 0.000 0.509 175 E N 1.174 121.350 120.200 -0.040 0.000 2.442 175 E HA 0.297 4.647 4.350 0.000 0.000 0.260 175 E C 0.495 177.048 176.600 -0.079 0.000 1.148 175 E CA 0.068 56.441 56.400 -0.046 0.000 0.976 175 E CB 0.656 30.338 29.700 -0.031 0.000 0.967 175 E HN 0.591 nan 8.360 nan 0.000 0.454 176 K N 0.543 120.894 120.400 -0.082 0.000 2.143 176 K HA 0.329 4.649 4.320 0.000 0.000 0.272 176 K C -0.926 175.603 176.600 -0.119 0.000 1.001 176 K CA -0.489 55.731 56.287 -0.112 0.000 0.915 176 K CB 0.891 33.332 32.500 -0.098 0.000 1.047 176 K HN 0.151 nan 8.250 nan 0.000 0.458 177 V N 2.464 122.280 119.914 -0.163 0.000 2.667 177 V HA 0.425 4.545 4.120 0.000 0.000 0.308 177 V C -0.488 175.499 176.094 -0.178 0.000 1.048 177 V CA -0.719 61.481 62.300 -0.166 0.000 0.928 177 V CB 2.013 33.710 31.823 -0.210 0.000 1.004 177 V HN 0.875 nan 8.190 nan 0.000 0.444 178 T N 5.153 119.622 114.554 -0.142 0.000 2.937 178 T HA 0.623 4.973 4.350 0.000 0.000 0.297 178 T C -0.616 174.025 174.700 -0.097 0.000 0.991 178 T CA -0.329 61.696 62.100 -0.125 0.000 0.990 178 T CB 1.067 69.887 68.868 -0.079 0.000 0.991 178 T HN 0.508 nan 8.240 nan 0.000 0.440 179 M N 2.183 121.714 119.600 -0.115 0.000 2.528 179 M HA 0.606 5.086 4.480 0.000 0.000 0.321 179 M C 0.107 176.472 176.300 0.108 0.000 1.153 179 M CA -0.753 54.535 55.300 -0.021 0.000 0.951 179 M CB 2.264 34.825 32.600 -0.065 0.000 1.705 179 M HN 0.530 nan 8.290 nan 0.000 0.451 180 S N 0.869 116.684 115.700 0.193 0.000 2.638 180 S HA 0.785 5.255 4.470 0.000 0.000 0.298 180 S C -1.424 173.397 174.600 0.369 0.000 1.111 180 S CA -0.545 57.810 58.200 0.258 0.000 1.027 180 S CB 1.677 64.967 63.200 0.150 0.000 1.064 180 S HN 0.925 nan 8.310 nan 0.000 0.525 181 c N 3.472 122.285 118.600 0.354 0.000 2.931 181 c HA 0.709 5.279 4.570 0.000 0.000 0.370 181 c C -1.883 172.359 174.090 0.254 0.000 1.071 181 c CA -0.537 55.949 56.329 0.262 0.000 1.266 181 c CB 0.207 42.796 42.510 0.132 0.000 1.691 181 c HN 1.017 nan 8.230 nan 0.000 0.511 182 K N 3.861 124.368 120.400 0.178 0.000 2.468 182 K HA 0.639 4.959 4.320 0.000 0.000 0.252 182 K C -0.728 175.953 176.600 0.135 0.000 0.932 182 K CA -0.262 56.123 56.287 0.163 0.000 0.794 182 K CB 2.309 34.869 32.500 0.099 0.000 1.241 182 K HN 0.796 nan 8.250 nan 0.000 0.428 183 S N -0.301 115.493 115.700 0.157 0.000 2.509 183 S HA 0.159 4.629 4.470 0.000 0.000 0.297 183 S C 1.073 175.720 174.600 0.078 0.000 1.118 183 S CA -0.642 57.624 58.200 0.109 0.000 1.074 183 S CB 1.616 64.896 63.200 0.133 0.000 1.038 183 S HN 0.644 nan 8.310 nan 0.000 0.498 184 S N 1.848 117.578 115.700 0.051 0.000 2.419 184 S HA -0.074 4.396 4.470 0.000 0.000 0.233 184 S C 0.382 175.003 174.600 0.036 0.000 1.016 184 S CA 0.538 58.761 58.200 0.037 0.000 0.974 184 S CB -0.622 62.594 63.200 0.026 0.000 0.786 184 S HN 0.840 nan 8.310 nan 0.000 0.492 185 Q N 0.781 120.606 119.800 0.041 0.000 2.394 185 Q HA 0.577 4.917 4.340 0.000 0.000 0.273 185 Q C -0.866 175.176 176.000 0.070 0.000 1.089 185 Q CA -0.504 55.323 55.803 0.039 0.000 0.812 185 Q CB 1.962 30.708 28.738 0.014 0.000 1.353 185 Q HN 0.188 nan 8.270 nan 0.000 0.438 186 S N 1.385 117.134 115.700 0.081 0.000 2.552 186 S HA 0.094 4.564 4.470 0.000 0.000 0.289 186 S C 0.342 175.039 174.600 0.162 0.000 1.304 186 S CA -0.178 58.106 58.200 0.141 0.000 1.063 186 S CB 0.158 63.444 63.200 0.144 0.000 0.848 186 S HN 0.591 nan 8.310 nan 0.000 0.499 187 L N 4.796 126.185 121.223 0.276 0.000 2.791 187 L HA 0.384 4.724 4.340 0.000 0.000 0.239 187 L C -0.073 177.022 176.870 0.376 0.000 1.203 187 L CA -0.327 54.660 54.840 0.246 0.000 1.002 187 L CB -0.336 41.844 42.059 0.201 0.000 1.295 187 L HN 0.551 nan 8.230 nan 0.000 0.504 188 F N 1.781 121.844 119.950 0.188 0.000 2.408 188 F HA 0.364 4.891 4.527 0.000 0.000 0.344 188 F C 0.343 176.231 175.800 0.147 0.000 1.112 188 F CA -1.034 57.076 58.000 0.182 0.000 1.096 188 F CB 0.835 39.914 39.000 0.131 0.000 1.129 188 F HN -0.072 nan 8.300 nan 0.000 0.486 189 N N 3.557 121.949 118.700 -0.513 0.000 2.485 189 N HA 0.057 4.797 4.740 0.000 0.000 0.243 189 N C 0.599 175.608 175.510 -0.836 0.000 0.987 189 N CA 0.260 53.066 53.050 -0.408 0.000 0.940 189 N CB 1.362 39.884 38.487 0.058 0.000 1.122 189 N HN 0.739 nan 8.380 nan 0.000 0.509 190 S N 3.502 118.837 115.700 -0.607 0.000 2.419 190 S HA -0.199 4.271 4.470 0.000 0.000 0.233 190 S C 1.810 176.294 174.600 -0.194 0.000 1.016 190 S CA 0.606 58.582 58.200 -0.374 0.000 0.974 190 S CB -0.001 63.156 63.200 -0.072 0.000 0.786 190 S HN 0.614 nan 8.310 nan 0.000 0.492 191 R N 1.850 122.264 120.500 -0.144 0.000 2.082 191 R HA -0.040 4.300 4.340 0.000 0.000 0.228 191 R C 2.482 178.749 176.300 -0.055 0.000 1.140 191 R CA 2.516 58.581 56.100 -0.059 0.000 0.920 191 R CB -1.566 28.723 30.300 -0.019 0.000 0.828 191 R HN 0.369 nan 8.270 nan 0.000 0.430 192 T N 0.083 114.611 114.554 -0.043 0.000 3.085 192 T HA 0.071 4.421 4.350 0.000 0.000 0.263 192 T C -0.024 174.619 174.700 -0.096 0.000 1.127 192 T CA 0.322 62.406 62.100 -0.026 0.000 1.103 192 T CB -0.175 68.746 68.868 0.088 0.000 0.921 192 T HN 0.384 nan 8.240 nan 0.000 0.510 193 R N 0.896 121.276 120.500 -0.200 0.000 3.525 193 R HA -0.098 4.242 4.340 0.000 0.000 0.276 193 R C -0.702 175.626 176.300 0.048 0.000 1.116 193 R CA 0.711 56.734 56.100 -0.128 0.000 0.745 193 R CB -2.052 28.293 30.300 0.075 0.000 1.185 193 R HN 0.527 nan 8.270 nan 0.000 0.454 194 K N 0.379 120.709 120.400 -0.115 0.000 2.385 194 K HA 0.399 4.719 4.320 0.000 0.000 0.248 194 K C -0.153 176.486 176.600 0.065 0.000 0.955 194 K CA -0.897 55.330 56.287 -0.100 0.000 0.816 194 K CB 1.571 33.723 32.500 -0.580 0.000 1.250 194 K HN -0.024 nan 8.250 nan 0.000 0.434 195 N N 2.001 120.795 118.700 0.157 0.000 2.437 195 N HA 0.167 4.907 4.740 0.000 0.000 0.259 195 N C -1.119 174.400 175.510 0.015 0.000 0.983 195 N CA -0.265 52.954 53.050 0.282 0.000 0.937 195 N CB 0.795 39.559 38.487 0.461 0.000 1.122 195 N HN 0.434 nan 8.380 nan 0.000 0.499 196 Y N 2.462 122.904 120.300 0.237 0.000 2.667 196 Y HA 0.254 4.804 4.550 0.000 0.000 0.340 196 Y C 0.084 175.946 175.900 -0.063 0.000 1.303 196 Y CA -0.346 57.863 58.100 0.181 0.000 1.769 196 Y CB 0.114 38.737 38.460 0.271 0.000 1.804 196 Y HN 0.382 nan 8.280 nan 0.000 0.451 197 L N 1.502 122.640 121.223 -0.141 0.000 2.422 197 L HA 0.957 5.297 4.340 0.000 0.000 0.264 197 L C -1.019 175.707 176.870 -0.240 0.000 0.984 197 L CA -0.602 54.024 54.840 -0.355 0.000 0.819 197 L CB 1.700 43.234 42.059 -0.876 0.000 1.330 197 L HN 0.257 nan 8.230 nan 0.000 0.410 198 A N 3.048 125.728 122.820 -0.233 0.000 2.423 198 A HA 0.826 5.146 4.320 0.000 0.000 0.304 198 A C -2.194 175.273 177.584 -0.196 0.000 1.104 198 A CA -0.450 51.505 52.037 -0.137 0.000 0.757 198 A CB 1.004 19.972 19.000 -0.052 0.000 1.313 198 A HN 0.720 nan 8.150 nan 0.000 0.423 199 W N 0.457 121.684 121.300 -0.120 0.000 2.538 199 W HA 0.630 5.290 4.660 0.000 0.000 0.322 199 W C -1.355 175.072 176.519 -0.152 0.000 1.028 199 W CA 0.018 57.377 57.345 0.023 0.000 1.228 199 W CB 1.540 31.043 29.460 0.073 0.000 1.356 199 W HN 0.602 nan 8.180 nan 0.000 0.452 200 Y N 1.710 122.268 120.300 0.430 0.000 2.409 200 Y HA 0.381 4.931 4.550 0.000 0.000 0.339 200 Y C 0.188 176.202 175.900 0.191 0.000 1.033 200 Y CA -1.245 57.018 58.100 0.273 0.000 1.094 200 Y CB 1.779 40.392 38.460 0.255 0.000 1.210 200 Y HN 0.266 nan 8.280 nan 0.000 0.456 201 Q N 3.018 122.889 119.800 0.118 0.000 2.322 201 Q HA 0.320 4.660 4.340 0.000 0.000 0.265 201 Q C -1.472 174.451 176.000 -0.129 0.000 0.985 201 Q CA -0.851 54.820 55.803 -0.222 0.000 0.849 201 Q CB 1.667 30.206 28.738 -0.331 0.000 1.274 201 Q HN 0.835 nan 8.270 nan 0.000 0.449 202 Q N 4.121 123.811 119.800 -0.182 0.000 2.347 202 Q HA 0.323 4.663 4.340 0.000 0.000 0.265 202 Q C -1.274 174.665 176.000 -0.102 0.000 1.024 202 Q CA -0.449 55.319 55.803 -0.059 0.000 0.731 202 Q CB 1.189 29.979 28.738 0.088 0.000 1.245 202 Q HN 0.481 nan 8.270 nan 0.000 0.472 203 K N 3.431 123.784 120.400 -0.078 0.000 2.138 203 K HA 0.347 4.667 4.320 0.000 0.000 0.251 203 K C -2.401 174.186 176.600 -0.022 0.000 1.015 203 K CA -1.732 54.526 56.287 -0.048 0.000 0.917 203 K CB 0.336 32.819 32.500 -0.029 0.000 1.021 203 K HN 0.429 nan 8.250 nan 0.000 0.485 204 P HA -0.061 nan 4.420 nan 0.000 0.262 204 P C -0.087 177.210 177.300 -0.005 0.000 1.182 204 P CA 0.707 63.805 63.100 -0.003 0.000 0.761 204 P CB 0.310 32.012 31.700 0.004 0.000 0.795 205 G N 1.837 110.633 108.800 -0.007 0.000 2.371 205 G HA2 -0.264 3.696 3.960 0.000 0.000 0.299 205 G HA3 -0.264 3.696 3.960 0.000 0.000 0.299 205 G C -0.253 174.639 174.900 -0.014 0.000 1.014 205 G CA -0.011 45.083 45.100 -0.011 0.000 1.097 205 G HN 0.610 nan 8.290 nan 0.000 0.512 206 Q N -1.126 118.663 119.800 -0.017 0.000 2.482 206 Q HA 0.538 4.878 4.340 0.000 0.000 0.286 206 Q C -0.451 175.533 176.000 -0.026 0.000 1.007 206 Q CA -0.757 55.034 55.803 -0.020 0.000 0.801 206 Q CB 1.725 30.453 28.738 -0.017 0.000 1.455 206 Q HN 0.272 nan 8.270 nan 0.000 0.398 207 S N 2.173 117.857 115.700 -0.026 0.000 2.565 207 S HA 0.360 4.831 4.470 0.000 0.000 0.274 207 S C -2.349 172.240 174.600 -0.018 0.000 1.309 207 S CA -0.911 57.269 58.200 -0.035 0.000 1.043 207 S CB 0.431 63.612 63.200 -0.032 0.000 0.939 207 S HN 0.331 nan 8.310 nan 0.000 0.504 208 P HA 0.019 nan 4.420 nan 0.000 0.266 208 P C -0.499 176.863 177.300 0.104 0.000 1.186 208 P CA 0.187 63.308 63.100 0.035 0.000 0.767 208 P CB 0.378 32.051 31.700 -0.045 0.000 0.820 209 K N 2.695 123.179 120.400 0.139 0.000 2.316 209 K HA 0.379 4.699 4.320 0.000 0.000 0.251 209 K C -1.080 175.595 176.600 0.126 0.000 0.934 209 K CA -0.838 55.511 56.287 0.103 0.000 0.802 209 K CB 1.057 33.559 32.500 0.002 0.000 1.171 209 K HN 0.325 nan 8.250 nan 0.000 0.426 210 L N 7.066 128.323 121.223 0.056 0.000 2.319 210 L HA 0.149 4.489 4.340 0.000 0.000 0.280 210 L C 0.254 177.055 176.870 -0.116 0.000 1.099 210 L CA 0.312 55.056 54.840 -0.160 0.000 0.828 210 L CB 0.674 42.659 42.059 -0.123 0.000 1.150 210 L HN 0.908 nan 8.230 nan 0.000 0.442 211 L N 5.543 126.683 121.223 -0.138 0.000 2.356 211 L HA 0.234 4.574 4.340 0.000 0.000 0.193 211 L C -0.045 176.811 176.870 -0.023 0.000 1.087 211 L CA 0.462 55.244 54.840 -0.096 0.000 0.817 211 L CB 0.337 42.326 42.059 -0.117 0.000 1.035 211 L HN 0.471 nan 8.230 nan 0.000 0.482 212 I N -1.248 119.342 120.570 0.033 0.000 2.730 212 I HA 0.300 4.470 4.170 0.000 0.000 0.298 212 I C -1.006 175.157 176.117 0.078 0.000 1.089 212 I CA -0.629 60.701 61.300 0.050 0.000 1.041 212 I CB 2.097 40.193 38.000 0.160 0.000 1.235 212 I HN -0.024 nan 8.210 nan 0.000 0.423 213 Y N 1.062 121.349 120.300 -0.022 0.000 2.605 213 Y HA 0.583 5.133 4.550 0.000 0.000 0.343 213 Y C -0.831 175.082 175.900 0.022 0.000 1.036 213 Y CA -1.733 56.293 58.100 -0.124 0.000 1.065 213 Y CB 0.793 39.068 38.460 -0.309 0.000 1.288 213 Y HN 0.574 nan 8.280 nan 0.000 0.481 214 W N 1.400 122.747 121.300 0.079 0.000 5.538 214 W HA -0.304 4.356 4.660 0.000 0.000 0.377 214 W C 1.228 177.709 176.519 -0.064 0.000 1.406 214 W CA 2.406 59.704 57.345 -0.078 0.000 0.940 214 W CB -1.822 27.608 29.460 -0.050 0.000 2.536 214 W HN 1.584 nan 8.180 nan 0.000 1.504 215 A N -2.008 120.889 122.820 0.129 0.000 3.976 215 A HA -0.418 3.902 4.320 0.000 0.000 0.246 215 A C 1.653 179.377 177.584 0.234 0.000 0.591 215 A CA 4.021 56.152 52.037 0.156 0.000 1.143 215 A CB -1.948 17.175 19.000 0.204 0.000 1.238 215 A HN 1.526 nan 8.150 nan 0.000 0.666 216 S N -2.488 113.302 115.700 0.151 0.000 2.787 216 S HA 0.435 4.905 4.470 0.000 0.000 0.255 216 S C 0.246 174.839 174.600 -0.011 0.000 1.051 216 S CA 0.903 59.158 58.200 0.091 0.000 1.124 216 S CB 0.140 63.395 63.200 0.092 0.000 1.104 216 S HN 0.836 nan 8.310 nan 0.000 0.623 217 T N 3.017 117.496 114.554 -0.124 0.000 2.806 217 T HA 0.415 4.765 4.350 0.000 0.000 0.290 217 T C -0.350 174.099 174.700 -0.419 0.000 0.966 217 T CA -0.396 61.509 62.100 -0.324 0.000 1.060 217 T CB 1.199 69.719 68.868 -0.580 0.000 0.927 217 T HN 0.304 nan 8.240 nan 0.000 0.485 218 R N 2.455 122.822 120.500 -0.222 0.000 2.297 218 R HA 0.186 4.526 4.340 0.000 0.000 0.308 218 R C 0.198 176.465 176.300 -0.056 0.000 1.029 218 R CA -0.582 55.454 56.100 -0.108 0.000 0.929 218 R CB 0.559 30.846 30.300 -0.022 0.000 1.046 218 R HN 0.527 nan 8.270 nan 0.000 0.461 219 E N 1.462 121.681 120.200 0.032 0.000 2.404 219 E HA 0.003 4.353 4.350 0.000 0.000 0.261 219 E C -0.410 176.237 176.600 0.077 0.000 1.074 219 E CA 0.141 56.630 56.400 0.148 0.000 0.917 219 E CB 1.057 30.833 29.700 0.127 0.000 0.965 219 E HN 0.726 nan 8.360 nan 0.000 0.433 220 S N 0.436 116.187 115.700 0.084 0.000 2.560 220 S HA 0.331 4.801 4.470 0.000 0.000 0.284 220 S C 1.028 175.648 174.600 0.033 0.000 1.327 220 S CA 0.022 58.254 58.200 0.053 0.000 1.055 220 S CB 0.852 64.082 63.200 0.050 0.000 0.868 220 S HN 0.789 nan 8.310 nan 0.000 0.506 221 G N 0.542 109.360 108.800 0.029 0.000 2.147 221 G HA2 -0.186 3.774 3.960 0.000 0.000 0.244 221 G HA3 -0.186 3.774 3.960 0.000 0.000 0.244 221 G C -0.149 174.761 174.900 0.016 0.000 1.005 221 G CA -0.029 45.084 45.100 0.021 0.000 0.713 221 G HN 1.259 nan 8.290 nan 0.000 0.515 222 V N 2.492 122.420 119.914 0.022 0.000 2.378 222 V HA 0.474 4.594 4.120 0.000 0.000 0.288 222 V C -1.288 174.864 176.094 0.096 0.000 1.016 222 V CA -1.624 60.685 62.300 0.015 0.000 0.840 222 V CB 1.798 33.605 31.823 -0.027 0.000 0.994 222 V HN 0.254 nan 8.190 nan 0.000 0.431 223 P HA 0.016 nan 4.420 nan 0.000 0.266 223 P C 0.000 177.418 177.300 0.197 0.000 1.186 223 P CA 0.126 63.343 63.100 0.194 0.000 0.767 223 P CB 0.956 32.809 31.700 0.255 0.000 0.820 224 D N 1.490 121.946 120.400 0.094 0.000 2.311 224 D HA -0.146 4.494 4.640 0.000 0.000 0.212 224 D C 1.992 178.300 176.300 0.013 0.000 0.972 224 D CA 1.059 55.090 54.000 0.051 0.000 0.887 224 D CB -0.186 40.624 40.800 0.017 0.000 0.915 224 D HN 0.417 nan 8.370 nan 0.000 0.497 225 R N 0.145 120.627 120.500 -0.029 0.000 2.094 225 R HA -0.111 4.229 4.340 0.000 0.000 0.239 225 R C 0.408 176.534 176.300 -0.290 0.000 1.137 225 R CA 0.625 56.592 56.100 -0.222 0.000 0.943 225 R CB -0.746 29.296 30.300 -0.431 0.000 0.850 225 R HN 0.222 nan 8.270 nan 0.000 0.433 226 F N 1.339 121.248 119.950 -0.068 0.000 2.543 226 F HA 0.067 4.595 4.527 0.000 0.000 0.375 226 F C 0.354 176.090 175.800 -0.106 0.000 1.075 226 F CA 0.553 58.491 58.000 -0.103 0.000 1.225 226 F CB 0.828 39.789 39.000 -0.065 0.000 1.099 226 F HN -0.165 nan 8.300 nan 0.000 0.561 227 T N 2.598 117.144 114.554 -0.013 0.000 3.050 227 T HA 0.473 4.823 4.350 0.000 0.000 0.310 227 T C 0.096 174.745 174.700 -0.084 0.000 0.978 227 T CA -0.883 61.195 62.100 -0.036 0.000 1.013 227 T CB 1.224 70.061 68.868 -0.052 0.000 1.000 227 T HN 0.830 nan 8.240 nan 0.000 0.447 228 G N 1.906 110.680 108.800 -0.043 0.000 2.400 228 G HA2 0.674 4.634 3.960 0.000 0.000 0.301 228 G HA3 0.674 4.634 3.960 0.000 0.000 0.301 228 G C -0.274 174.695 174.900 0.115 0.000 1.154 228 G CA -0.433 44.667 45.100 -0.000 0.000 0.852 228 G HN 0.907 nan 8.290 nan 0.000 0.511 229 S N -0.414 115.410 115.700 0.207 0.000 2.672 229 S HA 0.938 5.408 4.470 0.000 0.000 0.271 229 S C -0.073 174.705 174.600 0.296 0.000 1.171 229 S CA 0.105 58.421 58.200 0.194 0.000 0.817 229 S CB 1.521 64.770 63.200 0.082 0.000 1.150 229 S HN 2.590 nan 8.310 nan 0.000 0.478 230 G N -0.244 108.648 108.800 0.153 0.000 2.479 230 G HA2 0.424 4.384 3.960 0.000 0.000 0.686 230 G HA3 0.424 4.384 3.960 0.000 0.000 0.686 230 G C -0.574 174.257 174.900 -0.115 0.000 1.295 230 G CA -0.048 45.038 45.100 -0.024 0.000 0.922 230 G HN 2.008 nan 8.290 nan 0.000 0.582 231 S N -1.049 114.327 115.700 -0.540 0.000 2.543 231 S HA 0.771 5.241 4.470 0.000 0.000 0.274 231 S C 1.108 175.404 174.600 -0.506 0.000 1.149 231 S CA 1.287 59.258 58.200 -0.381 0.000 0.866 231 S CB 0.977 63.998 63.200 -0.297 0.000 1.111 231 S HN 2.996 nan 8.310 nan 0.000 0.457 232 G N 3.260 111.995 108.800 -0.110 0.000 3.879 232 G HA2 -0.351 3.609 3.960 0.000 0.000 0.318 232 G HA3 -0.351 3.609 3.960 0.000 0.000 0.318 232 G C 0.999 175.921 174.900 0.037 0.000 1.344 232 G CA 1.330 46.450 45.100 0.033 0.000 1.024 232 G HN 1.290 nan 8.290 nan 0.000 0.681 233 T N 1.164 115.619 114.554 -0.166 0.000 3.038 233 T HA 0.279 4.629 4.350 0.000 0.000 0.244 233 T C 0.095 174.702 174.700 -0.155 0.000 1.016 233 T CA 1.023 63.091 62.100 -0.052 0.000 1.098 233 T CB 0.229 69.081 68.868 -0.027 0.000 0.954 233 T HN 0.559 nan 8.240 nan 0.000 0.469 234 D N 1.114 121.259 120.400 -0.425 0.000 2.308 234 D HA 0.521 5.161 4.640 0.000 0.000 0.242 234 D C -1.103 174.835 176.300 -0.603 0.000 1.059 234 D CA -0.261 53.553 54.000 -0.310 0.000 0.830 234 D CB 1.464 42.173 40.800 -0.152 0.000 1.161 234 D HN 0.163 nan 8.370 nan 0.000 0.494 235 F N 0.012 120.041 119.950 0.132 0.000 2.593 235 F HA 0.536 5.063 4.527 0.000 0.000 0.320 235 F C 0.639 176.637 175.800 0.330 0.000 1.060 235 F CA -0.881 57.252 58.000 0.223 0.000 0.940 235 F CB 2.415 41.563 39.000 0.247 0.000 1.268 235 F HN 0.037 nan 8.300 nan 0.000 0.475 236 T N 2.556 117.426 114.554 0.525 0.000 3.071 236 T HA 0.423 4.773 4.350 0.000 0.000 0.311 236 T C -1.946 172.776 174.700 0.037 0.000 1.042 236 T CA -0.651 61.634 62.100 0.309 0.000 1.028 236 T CB 0.967 69.909 68.868 0.123 0.000 1.068 236 T HN 0.690 nan 8.240 nan 0.000 0.451 237 L N 4.674 125.640 121.223 -0.428 0.000 2.275 237 L HA 0.651 4.991 4.340 0.000 0.000 0.288 237 L C -0.676 175.921 176.870 -0.456 0.000 1.046 237 L CA -0.200 54.124 54.840 -0.861 0.000 0.805 237 L CB 1.329 42.286 42.059 -1.837 0.000 1.193 237 L HN 0.867 nan 8.230 nan 0.000 0.426 238 T N 6.209 120.568 114.554 -0.324 0.000 2.824 238 T HA 0.523 4.873 4.350 0.000 0.000 0.282 238 T C -0.098 174.423 174.700 -0.300 0.000 0.993 238 T CA -0.300 61.644 62.100 -0.259 0.000 0.967 238 T CB 1.592 70.357 68.868 -0.171 0.000 0.960 238 T HN 0.406 nan 8.240 nan 0.000 0.441 239 I N 2.933 123.288 120.570 -0.359 0.000 2.330 239 I HA 0.195 4.365 4.170 0.000 0.000 0.286 239 I C 1.433 177.351 176.117 -0.332 0.000 1.025 239 I CA -0.458 60.546 61.300 -0.494 0.000 1.197 239 I CB 1.380 39.022 38.000 -0.597 0.000 1.358 239 I HN 0.647 nan 8.210 nan 0.000 0.467 240 S N 3.435 118.964 115.700 -0.285 0.000 2.404 240 S HA -0.220 4.250 4.470 0.000 0.000 0.230 240 S C 1.001 175.501 174.600 -0.167 0.000 1.046 240 S CA 1.697 59.784 58.200 -0.188 0.000 1.135 240 S CB -0.103 63.004 63.200 -0.155 0.000 1.056 240 S HN 0.700 nan 8.310 nan 0.000 0.426 241 S N 0.712 116.304 115.700 -0.179 0.000 2.745 241 S HA 0.452 4.922 4.470 0.000 0.000 0.283 241 S C -0.653 173.850 174.600 -0.161 0.000 1.170 241 S CA -0.605 57.512 58.200 -0.138 0.000 1.119 241 S CB 1.130 64.270 63.200 -0.099 0.000 1.035 241 S HN 0.266 nan 8.310 nan 0.000 0.483 242 V N 5.093 124.912 119.914 -0.159 0.000 2.872 242 V HA 0.319 4.439 4.120 0.000 0.000 0.307 242 V C -0.087 175.953 176.094 -0.091 0.000 1.072 242 V CA 0.904 63.114 62.300 -0.149 0.000 1.148 242 V CB 1.198 32.947 31.823 -0.125 0.000 0.954 242 V HN 0.951 nan 8.190 nan 0.000 0.490 243 Q N 3.440 123.204 119.800 -0.061 0.000 2.458 243 Q HA 0.620 4.960 4.340 0.000 0.000 0.282 243 Q C 0.963 176.960 176.000 -0.004 0.000 1.106 243 Q CA -0.306 55.479 55.803 -0.030 0.000 0.814 243 Q CB 1.897 30.628 28.738 -0.013 0.000 1.425 243 Q HN 0.825 nan 8.270 nan 0.000 0.437 244 A N 1.156 123.969 122.820 -0.012 0.000 1.917 244 A HA -0.254 4.066 4.320 0.000 0.000 0.219 244 A C 1.574 179.177 177.584 0.031 0.000 1.182 244 A CA 2.069 54.105 52.037 -0.003 0.000 0.633 244 A CB -0.532 18.457 19.000 -0.018 0.000 0.819 244 A HN 0.818 nan 8.150 nan 0.000 0.448 245 E N 0.589 120.816 120.200 0.045 0.000 2.401 245 E HA -0.177 4.173 4.350 0.000 0.000 0.199 245 E C 0.124 176.795 176.600 0.118 0.000 1.023 245 E CA 1.090 57.532 56.400 0.070 0.000 0.859 245 E CB -0.632 29.111 29.700 0.071 0.000 0.780 245 E HN 0.589 nan 8.360 nan 0.000 0.523 246 D N 1.079 121.568 120.400 0.150 0.000 2.352 246 D HA 0.024 4.664 4.640 0.000 0.000 0.232 246 D C 0.663 177.115 176.300 0.254 0.000 1.055 246 D CA 0.006 54.166 54.000 0.267 0.000 0.891 246 D CB -0.035 40.913 40.800 0.247 0.000 0.897 246 D HN 0.182 nan 8.370 nan 0.000 0.529 247 L N 1.184 122.493 121.223 0.143 0.000 2.597 247 L HA 0.246 4.586 4.340 0.000 0.000 0.271 247 L C -0.091 176.837 176.870 0.098 0.000 1.157 247 L CA 0.327 55.234 54.840 0.112 0.000 0.928 247 L CB -0.260 41.837 42.059 0.062 0.000 1.216 247 L HN -0.009 nan 8.230 nan 0.000 0.481 248 A N 4.404 127.296 122.820 0.120 0.000 2.410 248 A HA 0.591 4.911 4.320 0.000 0.000 0.300 248 A C -1.680 175.881 177.584 -0.039 0.000 1.077 248 A CA -0.510 51.506 52.037 -0.035 0.000 0.610 248 A CB 0.962 19.810 19.000 -0.255 0.000 1.371 248 A HN 0.304 nan 8.150 nan 0.000 0.510 249 V N 0.594 120.382 119.914 -0.210 0.000 2.495 249 V HA 0.568 4.688 4.120 0.000 0.000 0.298 249 V C -1.483 174.357 176.094 -0.423 0.000 1.031 249 V CA -0.340 61.832 62.300 -0.213 0.000 0.871 249 V CB 1.186 32.851 31.823 -0.263 0.000 0.988 249 V HN 0.672 nan 8.190 nan 0.000 0.432 250 Y N 3.929 124.118 120.300 -0.185 0.000 2.331 250 Y HA 0.633 5.183 4.550 0.000 0.000 0.338 250 Y C -0.423 175.463 175.900 -0.023 0.000 0.992 250 Y CA -0.815 57.294 58.100 0.015 0.000 1.121 250 Y CB 1.190 39.737 38.460 0.144 0.000 1.184 250 Y HN 0.528 nan 8.280 nan 0.000 0.469 251 Y N 1.992 122.550 120.300 0.430 0.000 2.377 251 Y HA 0.550 5.100 4.550 0.000 0.000 0.339 251 Y C 0.190 176.328 175.900 0.396 0.000 1.011 251 Y CA -1.235 57.082 58.100 0.362 0.000 1.093 251 Y CB 1.371 39.958 38.460 0.212 0.000 1.201 251 Y HN 0.724 nan 8.280 nan 0.000 0.455 252 c N 2.027 120.766 118.600 0.231 0.000 2.391 252 c HA 0.892 5.462 4.570 0.000 0.000 0.339 252 c C -0.679 173.393 174.090 -0.031 0.000 1.205 252 c CA -1.129 54.990 56.329 -0.350 0.000 1.937 252 c CB 0.969 42.792 42.510 -1.145 0.000 2.341 252 c HN 0.980 nan 8.230 nan 0.000 0.516 253 K N 2.199 122.528 120.400 -0.118 0.000 2.535 253 K HA 0.442 4.762 4.320 0.000 0.000 0.251 253 K C -0.985 175.484 176.600 -0.217 0.000 0.942 253 K CA -0.146 56.057 56.287 -0.139 0.000 0.798 253 K CB 1.656 34.029 32.500 -0.211 0.000 1.267 253 K HN 0.940 nan 8.250 nan 0.000 0.434 254 Q N 1.570 121.232 119.800 -0.230 0.000 2.288 254 Q HA 0.297 4.637 4.340 0.000 0.000 0.258 254 Q C -0.997 174.841 176.000 -0.270 0.000 0.957 254 Q CA -0.325 55.352 55.803 -0.211 0.000 0.919 254 Q CB 1.473 30.113 28.738 -0.164 0.000 1.185 254 Q HN 0.407 nan 8.270 nan 0.000 0.408 255 S N 3.175 118.745 115.700 -0.217 0.000 2.707 255 S HA 0.640 5.110 4.470 0.000 0.000 0.312 255 S C -1.437 172.998 174.600 -0.274 0.000 1.116 255 S CA -0.702 57.237 58.200 -0.434 0.000 1.078 255 S CB 0.535 63.635 63.200 -0.166 0.000 0.997 255 S HN 0.646 nan 8.310 nan 0.000 0.477 256 Y N 2.855 122.671 120.300 -0.807 0.000 2.534 256 Y HA 0.472 5.022 4.550 0.000 0.000 0.345 256 Y C -0.511 175.039 175.900 -0.582 0.000 1.031 256 Y CA -1.681 56.090 58.100 -0.548 0.000 1.022 256 Y CB 1.246 39.410 38.460 -0.493 0.000 1.292 256 Y HN 0.851 nan 8.280 nan 0.000 0.459 257 Y N 4.505 124.573 120.300 -0.388 0.000 2.757 257 Y HA 0.123 4.673 4.550 0.000 0.000 0.344 257 Y C 1.359 177.387 175.900 0.214 0.000 1.263 257 Y CA 0.773 58.854 58.100 -0.032 0.000 1.493 257 Y CB 0.142 38.536 38.460 -0.110 0.000 1.342 257 Y HN 0.926 nan 8.280 nan 0.000 0.627 258 H N 0.525 119.722 119.070 0.211 0.000 4.737 258 H HA -0.265 4.291 4.556 0.000 0.000 0.093 258 H C -1.179 174.188 175.328 0.064 0.000 0.595 258 H CA 1.461 57.571 56.048 0.103 0.000 1.158 258 H CB -1.402 28.334 29.762 -0.042 0.000 0.523 258 H HN 0.768 nan 8.280 nan 0.000 0.687 259 M N 1.029 120.156 119.600 -0.787 0.000 2.271 259 M HA 0.605 5.085 4.480 0.000 0.000 0.285 259 M C -2.093 173.932 176.300 -0.459 0.000 1.059 259 M CA -0.689 54.220 55.300 -0.652 0.000 0.940 259 M CB 1.450 33.402 32.600 -1.079 0.000 1.636 259 M HN 0.210 nan 8.290 nan 0.000 0.460 260 Y N 1.949 122.069 120.300 -0.300 0.000 2.406 260 Y HA 0.770 5.320 4.550 0.000 0.000 0.340 260 Y C -0.425 175.283 175.900 -0.320 0.000 0.975 260 Y CA -0.827 57.085 58.100 -0.312 0.000 1.056 260 Y CB 2.607 40.861 38.460 -0.344 0.000 1.210 260 Y HN 0.623 nan 8.280 nan 0.000 0.448 261 T N 4.106 118.518 114.554 -0.236 0.000 2.928 261 T HA 0.486 4.836 4.350 0.000 0.000 0.296 261 T C -1.086 173.481 174.700 -0.223 0.000 1.000 261 T CA -0.664 61.330 62.100 -0.177 0.000 0.989 261 T CB 0.532 69.340 68.868 -0.100 0.000 1.005 261 T HN 0.168 nan 8.240 nan 0.000 0.442 262 F N 1.905 121.838 119.950 -0.029 0.000 2.385 262 F HA 0.599 5.126 4.527 0.000 0.000 0.336 262 F C 1.319 177.134 175.800 0.026 0.000 1.100 262 F CA -0.331 57.653 58.000 -0.027 0.000 1.116 262 F CB 0.934 39.873 39.000 -0.101 0.000 1.166 262 F HN 0.691 nan 8.300 nan 0.000 0.511 263 G N 0.486 109.473 108.800 0.312 0.000 2.599 263 G HA2 0.299 4.259 3.960 0.000 0.000 0.264 263 G HA3 0.299 4.259 3.960 0.000 0.000 0.264 263 G C 0.623 175.704 174.900 0.302 0.000 1.200 263 G CA -0.149 45.087 45.100 0.228 0.000 0.896 263 G HN 0.718 nan 8.290 nan 0.000 0.536 264 S N -0.798 115.033 115.700 0.219 0.000 2.474 264 S HA 0.317 4.788 4.470 0.000 0.000 0.235 264 S C 1.368 176.103 174.600 0.226 0.000 0.997 264 S CA 0.583 58.908 58.200 0.208 0.000 0.949 264 S CB -0.661 62.618 63.200 0.131 0.000 0.766 264 S HN 2.331 nan 8.310 nan 0.000 0.517 265 G N -0.279 108.625 108.800 0.174 0.000 2.712 265 G HA2 0.002 3.962 3.960 0.000 0.000 0.686 265 G HA3 0.002 3.962 3.960 0.000 0.000 0.686 265 G C -0.658 174.205 174.900 -0.063 0.000 1.321 265 G CA -0.518 44.478 45.100 -0.174 0.000 0.813 265 G HN 0.440 nan 8.290 nan 0.000 0.599 266 T N 2.576 117.098 114.554 -0.054 0.000 2.847 266 T HA 0.492 4.842 4.350 0.000 0.000 0.291 266 T C 0.226 174.959 174.700 0.055 0.000 0.998 266 T CA -0.707 61.421 62.100 0.046 0.000 0.967 266 T CB 1.120 70.058 68.868 0.117 0.000 0.954 266 T HN 0.636 nan 8.240 nan 0.000 0.441 267 K N 2.546 122.965 120.400 0.030 0.000 2.276 267 K HA 0.502 4.822 4.320 0.000 0.000 0.283 267 K C -0.731 175.919 176.600 0.084 0.000 1.044 267 K CA -0.761 55.555 56.287 0.048 0.000 0.944 267 K CB 1.029 33.544 32.500 0.024 0.000 1.012 267 K HN 0.265 nan 8.250 nan 0.000 0.472 268 L N 2.622 123.927 121.223 0.137 0.000 2.381 268 L HA 0.327 4.668 4.340 0.000 0.000 0.274 268 L C -1.056 175.872 176.870 0.097 0.000 0.988 268 L CA -0.053 54.855 54.840 0.114 0.000 0.824 268 L CB 1.635 43.785 42.059 0.151 0.000 1.263 268 L HN 0.598 nan 8.230 nan 0.000 0.410 269 E N 4.045 124.276 120.200 0.052 0.000 2.277 269 E HA 0.560 4.910 4.350 0.000 0.000 0.266 269 E C -1.329 175.284 176.600 0.023 0.000 0.901 269 E CA -0.887 55.537 56.400 0.040 0.000 0.782 269 E CB 2.484 32.201 29.700 0.027 0.000 1.228 269 E HN 0.422 nan 8.360 nan 0.000 0.424 270 I N 2.406 122.987 120.570 0.019 0.000 2.354 270 I HA 0.216 4.386 4.170 0.000 0.000 0.292 270 I C 0.028 176.144 176.117 -0.002 0.000 0.989 270 I CA -0.581 60.719 61.300 0.001 0.000 1.188 270 I CB 0.907 38.904 38.000 -0.005 0.000 1.342 270 I HN 0.136 nan 8.210 nan 0.000 0.457 271 K N 3.624 124.020 120.400 -0.007 0.000 2.095 271 K HA 0.356 4.676 4.320 0.000 0.000 0.252 271 K C -0.370 176.242 176.600 0.021 0.000 0.977 271 K CA -0.812 55.476 56.287 0.002 0.000 0.900 271 K CB 1.057 33.543 32.500 -0.025 0.000 1.060 271 K HN 0.486 nan 8.250 nan 0.000 0.449 272 H N 1.692 120.744 119.070 -0.030 0.000 2.582 272 H HA 0.298 4.854 4.556 0.000 0.000 0.345 272 H C -0.396 174.972 175.328 0.067 0.000 1.104 272 H CA 0.803 56.859 56.048 0.013 0.000 1.390 272 H CB 0.435 30.206 29.762 0.015 0.000 1.461 272 H HN 0.634 nan 8.280 nan 0.000 0.551 273 H N 0.000 119.286 119.070 0.359 0.000 2.539 273 H HA 0.000 4.556 4.556 0.000 0.000 0.296 273 H CA 0.000 56.190 56.048 0.236 0.000 1.023 273 H CB 0.000 29.821 29.762 0.098 0.000 1.292 273 H HN 0.000 nan 8.280 nan 0.000 0.496