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_B DATA FIRST_RESID 23 DATA SEQUENCE EVQLQQSGPE LVKPGASVKM ScKASGYTFT SYVMHWVKQK PGQGLEWIGY DATA SEQUENCE INPYNDGTKY NEKFKGKATL TSDKSSSTAY MELSSLTSED SAVYYcARGA DATA SEQUENCE YKRGYAMDYW GQGTSVTVSS XXXXXXXXXX XXXXGSDLVM SQSPSSLAVS DATA SEQUENCE AGEKVTMScK SSQSLFNSRT RKNYLAWYQQ KPGQSPKLLI YWASTRESGV DATA SEQUENCE PDRFTGSGSG TDFTLTISSV QAEDLAVYYc KQSYYHMYTF GSGTKLEIKH DATA SEQUENCE HH 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 0.000 176.567 176.600 -0.054 0.000 1.382 23 E CA 0.000 56.393 56.400 -0.012 0.000 0.976 23 E CB 0.000 29.695 29.700 -0.008 0.000 0.812 24 V N 3.119 122.935 119.914 -0.163 0.000 2.529 24 V HA 0.234 4.354 4.120 0.000 0.000 0.292 24 V C -0.204 175.770 176.094 -0.200 0.000 1.028 24 V CA 0.926 63.020 62.300 -0.343 0.000 1.074 24 V CB 0.893 31.997 31.823 -1.198 0.000 0.958 24 V HN 0.275 nan 8.190 nan 0.000 0.481 25 Q N 4.456 124.214 119.800 -0.070 0.000 2.377 25 Q HA 0.624 4.964 4.340 0.000 0.000 0.279 25 Q C -1.587 174.445 176.000 0.052 0.000 1.049 25 Q CA -0.782 55.027 55.803 0.010 0.000 0.825 25 Q CB 2.947 31.697 28.738 0.021 0.000 1.401 25 Q HN 0.590 nan 8.270 nan 0.000 0.404 26 L N 2.495 123.759 121.223 0.068 0.000 2.415 26 L HA 0.369 4.709 4.340 0.000 0.000 0.268 26 L C -0.856 176.050 176.870 0.061 0.000 0.984 26 L CA -0.728 54.153 54.840 0.068 0.000 0.853 26 L CB 1.798 43.894 42.059 0.062 0.000 1.215 26 L HN 0.463 nan 8.230 nan 0.000 0.419 27 Q N 3.693 123.516 119.800 0.039 0.000 2.456 27 Q HA 0.270 4.610 4.340 0.000 0.000 0.234 27 Q C -0.556 175.469 176.000 0.041 0.000 1.061 27 Q CA -0.097 55.730 55.803 0.040 0.000 0.896 27 Q CB 0.752 29.504 28.738 0.023 0.000 1.233 27 Q HN 0.450 nan 8.270 nan 0.000 0.506 28 Q N 1.089 120.928 119.800 0.064 0.000 2.382 28 Q HA 0.297 4.637 4.340 0.000 0.000 0.229 28 Q C -0.020 176.032 176.000 0.086 0.000 1.006 28 Q CA -0.138 55.717 55.803 0.087 0.000 0.916 28 Q CB 0.814 29.617 28.738 0.108 0.000 1.235 28 Q HN 0.806 nan 8.270 nan 0.000 0.512 29 S N -0.295 115.470 115.700 0.109 0.000 2.603 29 S HA 0.427 4.897 4.470 0.000 0.000 0.268 29 S C 0.543 175.197 174.600 0.090 0.000 1.317 29 S CA -0.478 57.779 58.200 0.094 0.000 1.012 29 S CB 0.915 64.181 63.200 0.109 0.000 0.926 29 S HN 0.707 nan 8.310 nan 0.000 0.539 30 G N 1.270 110.114 108.800 0.074 0.000 2.750 30 G HA2 0.384 4.344 3.960 0.000 0.000 0.250 30 G HA3 0.384 4.344 3.960 0.000 0.000 0.250 30 G C -2.329 172.613 174.900 0.071 0.000 1.230 30 G CA -1.145 43.994 45.100 0.065 0.000 0.883 30 G HN 0.721 nan 8.290 nan 0.000 0.573 31 P HA 0.171 nan 4.420 nan 0.000 0.269 31 P C -0.777 176.560 177.300 0.062 0.000 1.209 31 P CA 0.252 63.390 63.100 0.064 0.000 0.776 31 P CB 1.110 32.841 31.700 0.052 0.000 0.876 32 E N 1.523 121.764 120.200 0.068 0.000 2.260 32 E HA 0.379 4.729 4.350 0.000 0.000 0.266 32 E C -0.893 175.741 176.600 0.056 0.000 0.887 32 E CA -0.794 55.640 56.400 0.058 0.000 0.777 32 E CB 2.146 31.880 29.700 0.056 0.000 1.205 32 E HN 0.387 nan 8.360 nan 0.000 0.414 33 L N 4.013 125.263 121.223 0.045 0.000 2.289 33 L HA 0.536 4.876 4.340 0.000 0.000 0.285 33 L C -0.314 176.577 176.870 0.035 0.000 1.049 33 L CA -0.653 54.212 54.840 0.042 0.000 0.804 33 L CB 1.118 43.198 42.059 0.036 0.000 1.195 33 L HN 0.438 nan 8.230 nan 0.000 0.428 34 V N 1.471 121.406 119.914 0.035 0.000 3.156 34 V HA 0.621 4.741 4.120 0.000 0.000 0.310 34 V C -1.099 175.009 176.094 0.024 0.000 1.234 34 V CA -1.047 61.270 62.300 0.027 0.000 1.065 34 V CB 2.008 33.846 31.823 0.025 0.000 1.088 34 V HN 0.752 nan 8.190 nan 0.000 0.451 35 K N 0.977 121.388 120.400 0.018 0.000 2.259 35 K HA 0.660 4.980 4.320 0.000 0.000 0.252 35 K C -2.821 173.787 176.600 0.014 0.000 0.936 35 K CA -2.222 54.075 56.287 0.016 0.000 0.810 35 K CB 2.076 34.583 32.500 0.012 0.000 1.143 35 K HN 0.598 nan 8.250 nan 0.000 0.427 36 P HA -0.086 nan 4.420 nan 0.000 0.266 36 P C 0.389 177.692 177.300 0.005 0.000 1.180 36 P CA 1.368 64.475 63.100 0.012 0.000 0.765 36 P CB 0.443 32.151 31.700 0.014 0.000 0.806 37 G N 0.620 109.421 108.800 0.001 0.000 2.328 37 G HA2 -0.303 3.657 3.960 0.000 0.000 0.256 37 G HA3 -0.303 3.657 3.960 0.000 0.000 0.256 37 G C 0.717 175.610 174.900 -0.011 0.000 1.014 37 G CA 0.433 45.529 45.100 -0.007 0.000 0.620 37 G HN 0.863 nan 8.290 nan 0.000 0.530 38 A N -0.443 122.373 122.820 -0.007 0.000 2.245 38 A HA 0.706 5.026 4.320 0.000 0.000 0.279 38 A C 0.788 178.361 177.584 -0.019 0.000 1.290 38 A CA 1.433 53.464 52.037 -0.010 0.000 0.819 38 A CB 0.217 19.215 19.000 -0.004 0.000 1.173 38 A HN 1.438 nan 8.150 nan 0.000 0.508 39 S N -1.984 113.702 115.700 -0.023 0.000 2.543 39 S HA 0.538 5.008 4.470 0.000 0.000 0.271 39 S C -0.871 173.707 174.600 -0.036 0.000 1.148 39 S CA -0.106 58.073 58.200 -0.036 0.000 0.914 39 S CB 1.571 64.745 63.200 -0.043 0.000 1.096 39 S HN 1.524 nan 8.310 nan 0.000 0.471 40 V N 0.124 120.008 119.914 -0.051 0.000 2.914 40 V HA 0.823 4.943 4.120 0.000 0.000 0.314 40 V C -0.737 175.317 176.094 -0.067 0.000 1.084 40 V CA -0.933 61.340 62.300 -0.045 0.000 0.963 40 V CB 1.904 33.706 31.823 -0.035 0.000 1.025 40 V HN 0.876 nan 8.190 nan 0.000 0.432 41 K N 4.790 125.170 120.400 -0.034 0.000 2.545 41 K HA 0.690 5.010 4.320 0.000 0.000 0.252 41 K C -0.773 175.859 176.600 0.053 0.000 0.948 41 K CA -0.673 55.602 56.287 -0.020 0.000 0.827 41 K CB 1.855 34.348 32.500 -0.012 0.000 1.128 41 K HN 1.044 nan 8.250 nan 0.000 0.429 42 M N 1.233 120.856 119.600 0.039 0.000 2.598 42 M HA 0.476 4.956 4.480 0.000 0.000 0.317 42 M C -0.212 176.203 176.300 0.191 0.000 1.201 42 M CA -0.644 54.732 55.300 0.126 0.000 0.971 42 M CB 1.765 34.453 32.600 0.146 0.000 1.657 42 M HN 0.527 nan 8.290 nan 0.000 0.470 43 S N 0.618 116.417 115.700 0.164 0.000 2.745 43 S HA 0.761 5.231 4.470 0.000 0.000 0.292 43 S C -0.664 174.019 174.600 0.138 0.000 1.127 43 S CA -0.595 57.586 58.200 -0.032 0.000 1.007 43 S CB 1.805 64.935 63.200 -0.116 0.000 1.165 43 S HN 1.098 nan 8.310 nan 0.000 0.544 44 c N 1.487 120.079 118.600 -0.014 0.000 3.199 44 c HA 0.420 4.990 4.570 0.000 0.000 0.376 44 c C -1.315 172.750 174.090 -0.042 0.000 1.023 44 c CA -0.564 55.781 56.329 0.026 0.000 1.304 44 c CB -0.715 41.824 42.510 0.048 0.000 1.676 44 c HN 0.962 nan 8.230 nan 0.000 0.553 45 K N 4.162 124.529 120.400 -0.056 0.000 2.273 45 K HA 0.577 4.897 4.320 0.000 0.000 0.287 45 K C 0.704 177.271 176.600 -0.055 0.000 1.089 45 K CA 0.137 56.366 56.287 -0.097 0.000 0.909 45 K CB 1.341 33.789 32.500 -0.086 0.000 1.123 45 K HN 0.768 nan 8.250 nan 0.000 0.473 46 A N 2.619 125.393 122.820 -0.077 0.000 2.346 46 A HA 0.509 4.829 4.320 0.000 0.000 0.255 46 A C -0.003 177.530 177.584 -0.085 0.000 1.113 46 A CA -0.094 51.957 52.037 0.023 0.000 0.798 46 A CB 0.302 19.354 19.000 0.087 0.000 1.073 46 A HN 0.807 nan 8.150 nan 0.000 0.502 47 S N -2.817 112.856 115.700 -0.045 0.000 2.714 47 S HA 0.510 4.980 4.470 0.000 0.000 0.284 47 S C 0.246 174.852 174.600 0.009 0.000 1.019 47 S CA 0.063 58.221 58.200 -0.070 0.000 0.856 47 S CB 0.349 63.523 63.200 -0.043 0.000 1.075 47 S HN 2.696 nan 8.310 nan 0.000 0.455 48 G N 0.339 109.126 108.800 -0.021 0.000 2.179 48 G HA2 -0.137 3.823 3.960 0.000 0.000 0.260 48 G HA3 -0.137 3.823 3.960 0.000 0.000 0.260 48 G C -0.210 174.737 174.900 0.078 0.000 0.977 48 G CA 1.223 46.331 45.100 0.012 0.000 0.641 48 G HN 2.308 nan 8.290 nan 0.000 0.533 49 Y N -2.212 118.043 120.300 -0.076 0.000 2.609 49 Y HA 0.678 5.228 4.550 0.000 0.000 0.336 49 Y C 0.015 175.963 175.900 0.080 0.000 1.129 49 Y CA -0.808 57.265 58.100 -0.045 0.000 1.040 49 Y CB 0.445 38.772 38.460 -0.222 0.000 1.310 49 Y HN 0.112 nan 8.280 nan 0.000 0.460 50 T N 4.596 119.256 114.554 0.177 0.000 2.825 50 T HA -0.004 4.346 4.350 0.000 0.000 0.270 50 T C 0.710 175.461 174.700 0.085 0.000 0.919 50 T CA 0.215 62.384 62.100 0.114 0.000 1.159 50 T CB -0.547 68.433 68.868 0.186 0.000 0.889 50 T HN 0.643 nan 8.240 nan 0.000 0.565 51 F N 3.984 123.729 119.950 -0.342 0.000 2.111 51 F HA -0.259 4.268 4.527 0.000 0.000 0.300 51 F C 2.508 178.350 175.800 0.071 0.000 1.088 51 F CA 2.286 60.112 58.000 -0.290 0.000 1.243 51 F CB -0.619 38.251 39.000 -0.218 0.000 0.996 51 F HN 0.596 nan 8.300 nan 0.000 0.483 52 T N -3.928 110.657 114.554 0.052 0.000 3.113 52 T HA 0.031 4.381 4.350 0.000 0.000 0.256 52 T C 1.840 176.539 174.700 -0.003 0.000 1.131 52 T CA 0.843 62.950 62.100 0.011 0.000 1.074 52 T CB -0.336 68.646 68.868 0.191 0.000 0.944 52 T HN 0.178 nan 8.240 nan 0.000 0.516 53 S N 0.403 116.125 115.700 0.037 0.000 2.562 53 S HA 0.258 4.728 4.470 0.000 0.000 0.221 53 S C -0.629 173.704 174.600 -0.444 0.000 0.975 53 S CA -0.149 57.936 58.200 -0.192 0.000 0.918 53 S CB -0.207 62.871 63.200 -0.203 0.000 0.772 53 S HN 0.668 nan 8.310 nan 0.000 0.531 54 Y N -0.711 119.605 120.300 0.026 0.000 2.492 54 Y HA 0.551 5.102 4.550 0.000 0.000 0.346 54 Y C -0.169 175.678 175.900 -0.089 0.000 0.997 54 Y CA -1.319 56.770 58.100 -0.019 0.000 1.025 54 Y CB 0.860 39.317 38.460 -0.006 0.000 1.263 54 Y HN -0.188 nan 8.280 nan 0.000 0.454 55 V N 4.457 124.363 119.914 -0.013 0.000 2.686 55 V HA 0.426 4.546 4.120 0.000 0.000 0.295 55 V C -0.370 175.655 176.094 -0.115 0.000 1.057 55 V CA -0.563 61.651 62.300 -0.142 0.000 1.012 55 V CB 1.062 32.655 31.823 -0.384 0.000 1.006 55 V HN 0.723 nan 8.190 nan 0.000 0.477 56 M N 5.295 124.853 119.600 -0.069 0.000 2.157 56 M HA 0.447 4.927 4.480 0.000 0.000 0.354 56 M C -0.549 175.739 176.300 -0.020 0.000 1.170 56 M CA -0.022 55.269 55.300 -0.015 0.000 1.060 56 M CB 0.663 33.328 32.600 0.109 0.000 1.615 56 M HN 0.820 nan 8.290 nan 0.000 0.460 57 H N 1.427 120.460 119.070 -0.062 0.000 2.508 57 H HA 0.469 5.025 4.556 0.000 0.000 0.344 57 H C -1.363 173.828 175.328 -0.229 0.000 1.192 57 H CA 0.316 56.410 56.048 0.076 0.000 1.290 57 H CB 1.172 30.965 29.762 0.052 0.000 1.571 57 H HN 0.581 nan 8.280 nan 0.000 0.555 58 W N 1.413 122.847 121.300 0.222 0.000 2.647 58 W HA 0.509 5.169 4.660 0.000 0.000 0.328 58 W C -1.374 175.231 176.519 0.143 0.000 1.018 58 W CA -0.522 56.907 57.345 0.141 0.000 1.245 58 W CB 1.330 30.833 29.460 0.072 0.000 1.356 58 W HN 0.224 nan 8.180 nan 0.000 0.443 59 V N 3.854 123.970 119.914 0.336 0.000 2.513 59 V HA 0.447 4.567 4.120 0.000 0.000 0.299 59 V C -0.039 176.282 176.094 0.379 0.000 1.035 59 V CA -1.389 61.117 62.300 0.343 0.000 0.889 59 V CB 1.646 33.700 31.823 0.385 0.000 0.988 59 V HN 0.376 nan 8.190 nan 0.000 0.440 60 K N 3.970 124.519 120.400 0.248 0.000 2.159 60 K HA 0.598 4.918 4.320 0.000 0.000 0.266 60 K C -0.830 175.820 176.600 0.085 0.000 0.975 60 K CA -0.565 55.767 56.287 0.075 0.000 0.865 60 K CB 1.484 34.128 32.500 0.240 0.000 1.087 60 K HN 0.781 nan 8.250 nan 0.000 0.446 61 Q N 4.309 124.079 119.800 -0.050 0.000 2.444 61 Q HA 0.199 4.539 4.340 0.000 0.000 0.251 61 Q C -1.288 174.697 176.000 -0.024 0.000 0.939 61 Q CA -0.625 55.208 55.803 0.049 0.000 0.740 61 Q CB 1.228 30.073 28.738 0.178 0.000 1.308 61 Q HN 0.531 nan 8.270 nan 0.000 0.461 62 K N 3.401 123.807 120.400 0.010 0.000 2.344 62 K HA 0.017 4.337 4.320 0.000 0.000 0.260 62 K C -1.774 174.840 176.600 0.023 0.000 0.988 62 K CA -1.018 55.276 56.287 0.012 0.000 0.909 62 K CB 0.235 32.762 32.500 0.046 0.000 0.968 62 K HN 0.389 nan 8.250 nan 0.000 0.505 63 P HA -0.292 nan 4.420 nan 0.000 0.218 63 P C 0.946 178.267 177.300 0.036 0.000 1.132 63 P CA 2.124 65.241 63.100 0.030 0.000 0.968 63 P CB 0.083 31.803 31.700 0.033 0.000 0.783 64 G N -3.017 105.806 108.800 0.038 0.000 2.762 64 G HA2 -0.012 3.948 3.960 0.000 0.000 0.209 64 G HA3 -0.012 3.948 3.960 0.000 0.000 0.209 64 G C 0.527 175.452 174.900 0.042 0.000 1.134 64 G CA -0.126 44.996 45.100 0.038 0.000 0.781 64 G HN 0.206 nan 8.290 nan 0.000 0.528 65 Q N 0.767 120.596 119.800 0.049 0.000 2.841 65 Q HA 0.312 4.652 4.340 0.000 0.000 0.198 65 Q C 1.018 177.055 176.000 0.061 0.000 1.135 65 Q CA 0.193 56.029 55.803 0.056 0.000 1.167 65 Q CB -0.611 28.167 28.738 0.067 0.000 1.288 65 Q HN 0.134 nan 8.270 nan 0.000 0.670 66 G N -0.628 108.213 108.800 0.068 0.000 2.504 66 G HA2 0.501 4.461 3.960 0.000 0.000 0.257 66 G HA3 0.501 4.461 3.960 0.000 0.000 0.257 66 G C -0.512 174.448 174.900 0.101 0.000 1.451 66 G CA -0.765 44.377 45.100 0.070 0.000 1.059 66 G HN 0.327 nan 8.290 nan 0.000 0.550 67 L N -0.149 121.141 121.223 0.112 0.000 2.325 67 L HA 0.493 4.833 4.340 0.000 0.000 0.279 67 L C -0.086 176.898 176.870 0.191 0.000 1.054 67 L CA -0.342 54.598 54.840 0.166 0.000 0.804 67 L CB 1.505 43.668 42.059 0.173 0.000 1.200 67 L HN 0.442 nan 8.230 nan 0.000 0.436 68 E N 1.320 121.652 120.200 0.220 0.000 2.234 68 E HA 0.155 4.505 4.350 0.000 0.000 0.266 68 E C -1.725 174.992 176.600 0.194 0.000 0.877 68 E CA -0.710 55.824 56.400 0.223 0.000 0.758 68 E CB 2.522 32.383 29.700 0.268 0.000 1.170 68 E HN 0.444 nan 8.360 nan 0.000 0.415 69 W N 6.088 127.391 121.300 0.004 0.000 2.387 69 W HA 0.292 4.952 4.660 0.000 0.000 0.310 69 W C -0.112 176.265 176.519 -0.237 0.000 1.181 69 W CA -0.345 56.982 57.345 -0.030 0.000 1.333 69 W CB 0.163 29.647 29.460 0.040 0.000 1.286 69 W HN 0.653 nan 8.180 nan 0.000 0.455 70 I N 5.007 125.121 120.570 -0.760 0.000 2.277 70 I HA 0.163 4.333 4.170 0.000 0.000 0.243 70 I C 1.593 177.042 176.117 -1.113 0.000 1.094 70 I CA 1.517 62.144 61.300 -1.122 0.000 1.393 70 I CB -0.558 37.113 38.000 -0.548 0.000 1.078 70 I HN 0.622 nan 8.210 nan 0.000 0.417 71 G N -1.137 106.981 108.800 -1.136 0.000 2.344 71 G HA2 0.292 4.252 3.960 0.000 0.000 0.282 71 G HA3 0.292 4.252 3.960 0.000 0.000 0.282 71 G C -1.900 172.939 174.900 -0.102 0.000 1.281 71 G CA -0.175 44.317 45.100 -1.014 0.000 0.877 71 G HN 0.145 nan 8.290 nan 0.000 0.494 72 Y N -1.742 118.456 120.300 -0.170 0.000 2.764 72 Y HA 0.870 5.420 4.550 0.000 0.000 0.331 72 Y C -1.329 174.478 175.900 -0.155 0.000 1.280 72 Y CA -1.754 56.286 58.100 -0.101 0.000 1.065 72 Y CB 1.341 39.588 38.460 -0.354 0.000 1.319 72 Y HN 1.122 nan 8.280 nan 0.000 0.453 73 I N 2.314 123.089 120.570 0.341 0.000 2.644 73 I HA 0.365 4.535 4.170 0.000 0.000 0.291 73 I C -1.661 174.555 176.117 0.165 0.000 1.180 73 I CA -0.716 60.715 61.300 0.218 0.000 1.040 73 I CB 1.785 39.865 38.000 0.133 0.000 1.255 73 I HN 0.833 nan 8.210 nan 0.000 0.422 74 N N 8.864 127.656 118.700 0.153 0.000 2.401 74 N HA 0.310 5.050 4.740 0.000 0.000 0.255 74 N C -2.118 173.411 175.510 0.030 0.000 1.110 74 N CA -2.083 51.006 53.050 0.064 0.000 0.949 74 N CB 1.522 40.074 38.487 0.108 0.000 1.110 74 N HN 0.349 nan 8.380 nan 0.000 0.490 75 P HA -0.147 nan 4.420 nan 0.000 0.215 75 P C 0.969 178.271 177.300 0.004 0.000 1.153 75 P CA 1.105 64.112 63.100 -0.154 0.000 0.853 75 P CB -0.045 31.180 31.700 -0.791 0.000 0.788 76 Y N 1.787 122.039 120.300 -0.081 0.000 2.097 76 Y HA -0.211 4.339 4.550 0.000 0.000 0.282 76 Y C 1.579 177.483 175.900 0.007 0.000 1.152 76 Y CA 2.057 60.143 58.100 -0.025 0.000 1.136 76 Y CB -0.584 37.852 38.460 -0.041 0.000 0.975 76 Y HN 0.014 nan 8.280 nan 0.000 0.498 77 N N -1.301 117.424 118.700 0.042 0.000 2.234 77 N HA -0.016 4.724 4.740 0.000 0.000 0.227 77 N C -0.210 175.306 175.510 0.009 0.000 1.151 77 N CA 0.815 53.842 53.050 -0.038 0.000 0.865 77 N CB -0.258 38.317 38.487 0.147 0.000 1.066 77 N HN 0.421 nan 8.380 nan 0.000 0.515 78 D N -0.085 120.331 120.400 0.027 0.000 2.997 78 D HA -0.137 4.503 4.640 0.000 0.000 0.226 78 D C 0.206 176.547 176.300 0.069 0.000 1.189 78 D CA 1.309 55.341 54.000 0.054 0.000 0.834 78 D CB -1.026 39.797 40.800 0.038 0.000 1.105 78 D HN 0.609 nan 8.370 nan 0.000 0.415 79 G N 0.184 109.035 108.800 0.084 0.000 2.467 79 G HA2 0.451 4.411 3.960 0.000 0.000 0.257 79 G HA3 0.451 4.411 3.960 0.000 0.000 0.257 79 G C 0.313 175.267 174.900 0.090 0.000 1.227 79 G CA 0.465 45.620 45.100 0.091 0.000 0.835 79 G HN 0.177 nan 8.290 nan 0.000 0.556 80 T N -1.116 113.465 114.554 0.045 0.000 2.893 80 T HA 0.696 5.046 4.350 0.000 0.000 0.291 80 T C -0.784 173.783 174.700 -0.223 0.000 1.028 80 T CA -1.079 60.962 62.100 -0.099 0.000 0.995 80 T CB 2.530 71.335 68.868 -0.104 0.000 1.051 80 T HN 0.338 nan 8.240 nan 0.000 0.470 81 K N 1.994 122.018 120.400 -0.627 0.000 2.426 81 K HA 0.479 4.799 4.320 0.000 0.000 0.254 81 K C -1.922 174.271 176.600 -0.677 0.000 0.936 81 K CA -0.736 55.203 56.287 -0.580 0.000 0.801 81 K CB 1.302 33.279 32.500 -0.871 0.000 1.139 81 K HN 0.797 nan 8.250 nan 0.000 0.424 82 Y N 1.119 121.250 120.300 -0.282 0.000 2.468 82 Y HA 0.302 4.852 4.550 0.000 0.000 0.342 82 Y C 0.649 176.337 175.900 -0.354 0.000 1.021 82 Y CA -0.932 56.954 58.100 -0.357 0.000 1.079 82 Y CB 1.528 39.871 38.460 -0.195 0.000 1.226 82 Y HN 0.552 nan 8.280 nan 0.000 0.460 83 N N 1.544 120.005 118.700 -0.399 0.000 2.458 83 N HA 0.034 4.774 4.740 0.000 0.000 0.270 83 N C 0.823 176.382 175.510 0.082 0.000 1.102 83 N CA 0.065 52.994 53.050 -0.201 0.000 0.967 83 N CB 0.994 39.279 38.487 -0.337 0.000 1.078 83 N HN 0.671 nan 8.380 nan 0.000 0.471 84 E N 3.308 123.579 120.200 0.117 0.000 2.119 84 E HA -0.346 4.004 4.350 0.000 0.000 0.221 84 E C 0.944 177.613 176.600 0.116 0.000 1.062 84 E CA 2.076 58.537 56.400 0.102 0.000 0.894 84 E CB -0.070 29.684 29.700 0.091 0.000 0.785 84 E HN 0.740 nan 8.360 nan 0.000 0.472 85 K N -1.226 119.273 120.400 0.166 0.000 2.117 85 K HA -0.228 4.092 4.320 0.000 0.000 0.215 85 K C 1.980 178.567 176.600 -0.022 0.000 1.053 85 K CA 2.016 58.360 56.287 0.095 0.000 0.935 85 K CB -0.448 32.156 32.500 0.174 0.000 0.719 85 K HN 0.247 nan 8.250 nan 0.000 0.460 86 F N 0.157 120.096 119.950 -0.019 0.000 2.765 86 F HA 0.077 4.604 4.527 0.000 0.000 0.302 86 F C 1.838 177.575 175.800 -0.106 0.000 1.111 86 F CA -0.424 57.560 58.000 -0.027 0.000 1.359 86 F CB 0.201 39.208 39.000 0.012 0.000 1.097 86 F HN -0.164 nan 8.300 nan 0.000 0.577 87 K N 1.248 121.660 120.400 0.019 0.000 2.049 87 K HA -0.221 4.099 4.320 0.000 0.000 0.219 87 K C 2.287 178.731 176.600 -0.260 0.000 1.056 87 K CA 1.989 58.169 56.287 -0.180 0.000 0.946 87 K CB -1.106 31.331 32.500 -0.105 0.000 0.723 87 K HN 0.308 nan 8.250 nan 0.000 0.453 88 G N -0.747 107.959 108.800 -0.156 0.000 2.453 88 G HA2 -0.185 3.775 3.960 0.000 0.000 0.215 88 G HA3 -0.185 3.775 3.960 0.000 0.000 0.215 88 G C 1.563 176.384 174.900 -0.131 0.000 1.147 88 G CA 0.772 45.783 45.100 -0.149 0.000 0.802 88 G HN 0.312 nan 8.290 nan 0.000 0.535 89 K N 0.276 120.614 120.400 -0.104 0.000 2.116 89 K HA 0.345 4.665 4.320 0.000 0.000 0.203 89 K C 1.128 177.701 176.600 -0.046 0.000 1.052 89 K CA 0.713 56.954 56.287 -0.077 0.000 0.952 89 K CB -0.033 32.410 32.500 -0.095 0.000 0.729 89 K HN 0.252 nan 8.250 nan 0.000 0.446 90 A N 0.166 122.993 122.820 0.012 0.000 2.312 90 A HA 0.502 4.822 4.320 0.000 0.000 0.326 90 A C -0.958 176.632 177.584 0.011 0.000 1.172 90 A CA -0.516 51.542 52.037 0.035 0.000 0.821 90 A CB 1.394 20.500 19.000 0.177 0.000 1.166 90 A HN 0.167 nan 8.150 nan 0.000 0.493 91 T N 3.201 117.749 114.554 -0.010 0.000 2.930 91 T HA 0.439 4.790 4.350 0.000 0.000 0.313 91 T C -0.458 174.248 174.700 0.010 0.000 1.019 91 T CA -0.166 61.956 62.100 0.036 0.000 1.004 91 T CB 0.224 69.066 68.868 -0.043 0.000 0.987 91 T HN 0.482 nan 8.240 nan 0.000 0.456 92 L N 3.783 125.075 121.223 0.115 0.000 2.326 92 L HA 0.726 5.066 4.340 0.000 0.000 0.278 92 L C 0.818 177.725 176.870 0.062 0.000 1.092 92 L CA -0.591 54.229 54.840 -0.035 0.000 0.810 92 L CB 0.898 42.891 42.059 -0.109 0.000 1.153 92 L HN 0.701 nan 8.230 nan 0.000 0.439 93 T N -1.075 113.541 114.554 0.103 0.000 2.900 93 T HA 0.531 4.881 4.350 0.000 0.000 0.303 93 T C -0.748 174.124 174.700 0.286 0.000 1.142 93 T CA -0.797 61.396 62.100 0.154 0.000 1.007 93 T CB 1.986 70.909 68.868 0.091 0.000 1.156 93 T HN 0.443 nan 8.240 nan 0.000 0.490 94 S N 0.853 116.714 115.700 0.268 0.000 2.614 94 S HA 0.422 4.892 4.470 0.000 0.000 0.288 94 S C -1.634 173.169 174.600 0.338 0.000 1.137 94 S CA -0.637 57.785 58.200 0.370 0.000 0.992 94 S CB 1.284 64.673 63.200 0.315 0.000 1.026 94 S HN 0.820 nan 8.310 nan 0.000 0.486 95 D N 4.115 124.748 120.400 0.389 0.000 2.485 95 D HA 0.279 4.919 4.640 0.000 0.000 0.221 95 D C 0.938 177.354 176.300 0.192 0.000 1.112 95 D CA -0.265 53.886 54.000 0.251 0.000 0.911 95 D CB 0.721 41.689 40.800 0.280 0.000 1.019 95 D HN 0.606 nan 8.370 nan 0.000 0.516 96 K N 0.770 121.315 120.400 0.242 0.000 2.160 96 K HA -0.179 4.142 4.320 0.000 0.000 0.206 96 K C 2.039 178.685 176.600 0.077 0.000 1.047 96 K CA 1.455 57.900 56.287 0.262 0.000 0.930 96 K CB 0.063 32.679 32.500 0.194 0.000 0.720 96 K HN 0.366 nan 8.250 nan 0.000 0.450 97 S N 0.964 116.681 115.700 0.029 0.000 2.356 97 S HA -0.136 4.335 4.470 0.000 0.000 0.223 97 S C 2.006 176.560 174.600 -0.077 0.000 1.032 97 S CA 1.468 59.660 58.200 -0.012 0.000 1.005 97 S CB -0.369 62.832 63.200 0.001 0.000 0.867 97 S HN 0.306 nan 8.310 nan 0.000 0.449 98 S N 0.216 115.851 115.700 -0.109 0.000 2.605 98 S HA 0.340 4.810 4.470 0.000 0.000 0.217 98 S C 0.512 174.889 174.600 -0.371 0.000 0.958 98 S CA 0.181 58.283 58.200 -0.164 0.000 0.919 98 S CB -0.483 62.670 63.200 -0.077 0.000 0.780 98 S HN 0.501 nan 8.310 nan 0.000 0.507 99 S N 1.004 116.310 115.700 -0.656 0.000 3.631 99 S HA -0.127 4.343 4.470 0.000 0.000 0.366 99 S C -0.024 173.753 174.600 -1.372 0.000 0.993 99 S CA 0.957 58.191 58.200 -1.609 0.000 1.167 99 S CB -2.166 60.486 63.200 -0.913 0.000 0.909 99 S HN 0.783 nan 8.310 nan 0.000 0.478 100 T N 1.325 115.400 114.554 -0.798 0.000 2.841 100 T HA 0.749 5.099 4.350 0.000 0.000 0.283 100 T C 0.090 174.780 174.700 -0.017 0.000 1.000 100 T CA 0.056 61.948 62.100 -0.347 0.000 0.977 100 T CB 1.929 70.632 68.868 -0.275 0.000 0.979 100 T HN 0.559 nan 8.240 nan 0.000 0.446 101 A N 2.577 125.423 122.820 0.043 0.000 2.330 101 A HA 0.912 5.232 4.320 0.000 0.000 0.329 101 A C -1.639 175.971 177.584 0.043 0.000 1.135 101 A CA -0.675 51.545 52.037 0.306 0.000 0.817 101 A CB 0.886 20.211 19.000 0.541 0.000 1.269 101 A HN 0.825 nan 8.150 nan 0.000 0.469 102 Y N -0.520 119.939 120.300 0.264 0.000 2.588 102 Y HA 0.692 5.242 4.550 0.000 0.000 0.343 102 Y C -0.154 175.513 175.900 -0.388 0.000 1.065 102 Y CA -0.626 57.484 58.100 0.016 0.000 1.038 102 Y CB 2.478 40.936 38.460 -0.003 0.000 1.297 102 Y HN 0.767 nan 8.280 nan 0.000 0.467 103 M N 1.888 121.184 119.600 -0.507 0.000 2.446 103 M HA 0.481 4.961 4.480 0.000 0.000 0.294 103 M C -1.957 174.122 176.300 -0.368 0.000 1.158 103 M CA -0.414 54.445 55.300 -0.734 0.000 0.899 103 M CB 2.496 34.209 32.600 -1.477 0.000 1.687 103 M HN 0.850 nan 8.290 nan 0.000 0.455 104 E N 4.245 124.290 120.200 -0.258 0.000 2.255 104 E HA 0.365 4.715 4.350 0.000 0.000 0.256 104 E C -1.796 174.709 176.600 -0.158 0.000 0.887 104 E CA -0.709 55.588 56.400 -0.172 0.000 0.782 104 E CB 1.379 31.011 29.700 -0.113 0.000 1.214 104 E HN 0.586 nan 8.360 nan 0.000 0.417 105 L N 3.629 124.749 121.223 -0.171 0.000 2.290 105 L HA 0.339 4.679 4.340 0.000 0.000 0.284 105 L C 0.427 177.242 176.870 -0.092 0.000 1.078 105 L CA -0.157 54.599 54.840 -0.140 0.000 0.815 105 L CB 0.584 42.533 42.059 -0.182 0.000 1.162 105 L HN 0.571 nan 8.230 nan 0.000 0.435 106 S N 0.600 116.254 115.700 -0.076 0.000 2.608 106 S HA 0.465 4.935 4.470 0.000 0.000 0.291 106 S C 0.469 175.039 174.600 -0.050 0.000 1.146 106 S CA -0.042 58.121 58.200 -0.062 0.000 1.043 106 S CB 1.520 64.680 63.200 -0.066 0.000 1.037 106 S HN 0.777 nan 8.310 nan 0.000 0.520 107 S N 0.499 116.175 115.700 -0.039 0.000 3.559 107 S HA -0.186 4.284 4.470 0.000 0.000 0.369 107 S C 0.066 174.653 174.600 -0.022 0.000 0.987 107 S CA 0.230 58.412 58.200 -0.030 0.000 1.187 107 S CB -2.511 60.669 63.200 -0.033 0.000 0.914 107 S HN 0.861 nan 8.310 nan 0.000 0.480 108 L N 1.697 122.910 121.223 -0.016 0.000 2.706 108 L HA 0.157 4.497 4.340 0.000 0.000 0.282 108 L C 1.523 178.399 176.870 0.009 0.000 1.219 108 L CA 1.024 55.864 54.840 0.000 0.000 0.935 108 L CB -0.338 41.726 42.059 0.008 0.000 1.204 108 L HN 0.813 nan 8.230 nan 0.000 0.491 109 T N -1.595 112.969 114.554 0.016 0.000 2.819 109 T HA 0.306 4.657 4.350 0.000 0.000 0.271 109 T C 1.175 175.896 174.700 0.035 0.000 0.986 109 T CA -0.060 62.051 62.100 0.018 0.000 0.989 109 T CB 1.268 70.140 68.868 0.007 0.000 1.396 109 T HN 0.534 nan 8.240 nan 0.000 0.597 110 S N 0.226 115.947 115.700 0.034 0.000 2.387 110 S HA -0.073 4.397 4.470 0.000 0.000 0.226 110 S C 1.651 176.283 174.600 0.053 0.000 1.026 110 S CA 0.602 58.828 58.200 0.044 0.000 0.972 110 S CB -0.704 62.520 63.200 0.040 0.000 0.814 110 S HN 0.693 nan 8.310 nan 0.000 0.477 111 E N 1.950 122.177 120.200 0.045 0.000 2.204 111 E HA -0.101 4.249 4.350 0.000 0.000 0.195 111 E C 1.165 177.816 176.600 0.084 0.000 0.990 111 E CA 1.015 57.445 56.400 0.050 0.000 0.821 111 E CB -0.566 29.147 29.700 0.022 0.000 0.750 111 E HN 0.601 nan 8.360 nan 0.000 0.477 112 D N 0.647 121.106 120.400 0.098 0.000 2.348 112 D HA -0.027 4.613 4.640 0.000 0.000 0.216 112 D C 0.077 176.520 176.300 0.239 0.000 0.970 112 D CA 0.334 54.443 54.000 0.183 0.000 0.889 112 D CB -0.096 40.778 40.800 0.123 0.000 0.912 112 D HN -0.115 nan 8.370 nan 0.000 0.524 113 S N 0.517 116.306 115.700 0.148 0.000 2.481 113 S HA 0.491 4.961 4.470 0.000 0.000 0.282 113 S C 0.350 175.011 174.600 0.101 0.000 1.243 113 S CA -0.167 58.112 58.200 0.131 0.000 1.078 113 S CB 0.844 64.095 63.200 0.085 0.000 0.916 113 S HN 0.359 nan 8.310 nan 0.000 0.495 114 A N 3.358 126.231 122.820 0.087 0.000 2.526 114 A HA 0.655 4.975 4.320 0.000 0.000 0.306 114 A C -1.642 175.840 177.584 -0.170 0.000 1.088 114 A CA -0.678 51.306 52.037 -0.088 0.000 0.600 114 A CB 0.563 19.420 19.000 -0.239 0.000 1.423 114 A HN 0.524 nan 8.150 nan 0.000 0.582 115 V N 0.576 120.292 119.914 -0.329 0.000 2.495 115 V HA 0.572 4.693 4.120 0.000 0.000 0.298 115 V C -1.523 174.259 176.094 -0.520 0.000 1.031 115 V CA -0.251 61.864 62.300 -0.308 0.000 0.871 115 V CB 1.130 32.793 31.823 -0.266 0.000 0.988 115 V HN 0.659 nan 8.190 nan 0.000 0.432 116 Y N 4.011 124.270 120.300 -0.069 0.000 2.335 116 Y HA 0.648 5.198 4.550 0.000 0.000 0.338 116 Y C -0.413 175.482 175.900 -0.009 0.000 0.977 116 Y CA -0.581 57.574 58.100 0.091 0.000 1.114 116 Y CB 1.392 40.014 38.460 0.270 0.000 1.182 116 Y HN 0.520 nan 8.280 nan 0.000 0.463 117 Y N 1.609 122.102 120.300 0.321 0.000 2.487 117 Y HA 0.605 5.155 4.550 0.000 0.000 0.337 117 Y C 0.032 175.816 175.900 -0.193 0.000 1.076 117 Y CA -1.460 56.731 58.100 0.152 0.000 1.115 117 Y CB 1.547 40.204 38.460 0.328 0.000 1.235 117 Y HN 0.699 nan 8.280 nan 0.000 0.468 118 c N 0.644 119.065 118.600 -0.298 0.000 2.408 118 c HA 1.006 5.576 4.570 0.000 0.000 0.321 118 c C -0.432 173.353 174.090 -0.508 0.000 1.245 118 c CA -0.920 54.900 56.329 -0.848 0.000 1.523 118 c CB 0.120 41.864 42.510 -1.278 0.000 2.178 118 c HN 1.006 nan 8.230 nan 0.000 0.488 119 A N 3.783 126.256 122.820 -0.579 0.000 2.422 119 A HA 0.786 5.106 4.320 0.000 0.000 0.302 119 A C -0.350 177.031 177.584 -0.338 0.000 1.041 119 A CA -0.538 51.109 52.037 -0.650 0.000 0.708 119 A CB 1.028 19.119 19.000 -1.515 0.000 1.257 119 A HN 1.030 nan 8.150 nan 0.000 0.414 120 R N 1.967 122.313 120.500 -0.257 0.000 2.370 120 R HA 0.303 4.643 4.340 0.000 0.000 0.309 120 R C 0.263 176.498 176.300 -0.107 0.000 1.059 120 R CA 0.548 56.536 56.100 -0.185 0.000 0.981 120 R CB 0.368 30.417 30.300 -0.417 0.000 0.972 120 R HN 0.878 nan 8.270 nan 0.000 0.437 121 G N 2.097 110.935 108.800 0.062 0.000 2.377 121 G HA2 0.560 4.520 3.960 0.000 0.000 0.299 121 G HA3 0.560 4.520 3.960 0.000 0.000 0.299 121 G C -1.219 173.751 174.900 0.116 0.000 1.150 121 G CA -0.457 44.706 45.100 0.105 0.000 0.847 121 G HN 0.730 nan 8.290 nan 0.000 0.501 122 A N 1.867 124.729 122.820 0.069 0.000 2.353 122 A HA 0.513 4.833 4.320 0.000 0.000 0.299 122 A C 0.160 177.703 177.584 -0.069 0.000 1.089 122 A CA -0.687 51.425 52.037 0.124 0.000 0.736 122 A CB 0.988 20.085 19.000 0.162 0.000 1.195 122 A HN 0.880 nan 8.150 nan 0.000 0.447 123 Y N 3.069 123.197 120.300 -0.287 0.000 2.128 123 Y HA -0.231 4.319 4.550 0.000 0.000 0.284 123 Y C 2.048 177.743 175.900 -0.342 0.000 1.154 123 Y CA 2.618 60.376 58.100 -0.569 0.000 1.149 123 Y CB 0.039 38.197 38.460 -0.503 0.000 0.976 123 Y HN 0.700 nan 8.280 nan 0.000 0.505 124 K N 0.015 120.313 120.400 -0.171 0.000 2.442 124 K HA -0.191 4.129 4.320 0.000 0.000 0.200 124 K C 0.342 176.824 176.600 -0.198 0.000 1.045 124 K CA 1.045 57.234 56.287 -0.164 0.000 0.937 124 K CB -0.029 32.483 32.500 0.019 0.000 0.757 124 K HN 0.090 nan 8.250 nan 0.000 0.474 125 R N -0.627 119.755 120.500 -0.197 0.000 2.903 125 R HA 0.174 4.514 4.340 0.000 0.000 0.363 125 R C -0.264 175.943 176.300 -0.154 0.000 1.161 125 R CA 0.184 56.198 56.100 -0.144 0.000 1.109 125 R CB 0.516 30.765 30.300 -0.085 0.000 1.399 125 R HN 0.304 nan 8.270 nan 0.000 0.587 126 G N 0.741 109.403 108.800 -0.229 0.000 2.361 126 G HA2 -0.375 3.585 3.960 0.000 0.000 0.294 126 G HA3 -0.375 3.585 3.960 0.000 0.000 0.294 126 G C -0.056 174.909 174.900 0.108 0.000 1.004 126 G CA 0.943 45.989 45.100 -0.089 0.000 0.870 126 G HN 0.625 nan 8.290 nan 0.000 0.510 127 Y N -4.155 116.062 120.300 -0.138 0.000 4.929 127 Y HA -0.261 4.289 4.550 0.000 0.000 0.253 127 Y C 1.968 177.794 175.900 -0.123 0.000 0.946 127 Y CA 1.114 59.164 58.100 -0.084 0.000 1.905 127 Y CB -1.842 36.574 38.460 -0.073 0.000 1.400 127 Y HN 1.473 nan 8.280 nan 0.000 0.531 128 A N 0.492 123.304 122.820 -0.012 0.000 2.409 128 A HA 0.474 4.794 4.320 0.000 0.000 0.246 128 A C 0.641 178.165 177.584 -0.101 0.000 1.099 128 A CA 0.086 52.085 52.037 -0.064 0.000 0.789 128 A CB 0.213 19.184 19.000 -0.048 0.000 1.053 128 A HN 0.313 nan 8.150 nan 0.000 0.503 129 M N 1.684 121.216 119.600 -0.112 0.000 2.497 129 M HA 0.067 4.547 4.480 0.000 0.000 0.336 129 M C 0.317 176.599 176.300 -0.031 0.000 1.378 129 M CA -0.239 54.954 55.300 -0.178 0.000 1.375 129 M CB 0.242 32.602 32.600 -0.401 0.000 1.337 129 M HN 0.864 nan 8.290 nan 0.000 0.461 130 D N 2.051 122.404 120.400 -0.077 0.000 2.160 130 D HA -0.176 4.464 4.640 0.000 0.000 0.189 130 D C -0.493 175.657 176.300 -0.250 0.000 1.003 130 D CA 1.977 55.907 54.000 -0.117 0.000 0.846 130 D CB 0.248 41.059 40.800 0.017 0.000 0.949 130 D HN 0.407 nan 8.370 nan 0.000 0.446 131 Y N -2.475 117.766 120.300 -0.097 0.000 2.512 131 Y HA 0.426 4.977 4.550 0.000 0.000 0.348 131 Y C -0.673 175.220 175.900 -0.012 0.000 0.990 131 Y CA -1.101 57.005 58.100 0.010 0.000 1.033 131 Y CB 1.384 39.775 38.460 -0.115 0.000 1.259 131 Y HN -0.178 nan 8.280 nan 0.000 0.461 132 W N 0.466 121.781 121.300 0.026 0.000 2.781 132 W HA 0.722 5.383 4.660 0.000 0.000 0.345 132 W C 0.303 176.848 176.519 0.042 0.000 1.085 132 W CA -1.348 55.989 57.345 -0.013 0.000 1.198 132 W CB 1.415 30.808 29.460 -0.112 0.000 1.423 132 W HN 0.696 nan 8.180 nan 0.000 0.532 133 G N 0.997 109.962 108.800 0.275 0.000 2.562 133 G HA2 0.260 4.220 3.960 0.000 0.000 0.275 133 G HA3 0.260 4.220 3.960 0.000 0.000 0.275 133 G C 0.593 175.700 174.900 0.344 0.000 1.196 133 G CA -0.458 44.775 45.100 0.221 0.000 0.908 133 G HN 0.530 nan 8.290 nan 0.000 0.524 134 Q N -0.064 119.881 119.800 0.243 0.000 2.488 134 Q HA 0.201 4.541 4.340 0.000 0.000 0.211 134 Q C 0.878 177.027 176.000 0.249 0.000 0.967 134 Q CA 0.870 56.821 55.803 0.247 0.000 0.926 134 Q CB -0.379 28.446 28.738 0.145 0.000 0.992 134 Q HN 1.713 nan 8.270 nan 0.000 0.506 135 G N 0.264 109.167 108.800 0.171 0.000 2.712 135 G HA2 -0.151 3.809 3.960 0.000 0.000 0.686 135 G HA3 -0.151 3.809 3.960 0.000 0.000 0.686 135 G C -0.874 173.992 174.900 -0.056 0.000 1.321 135 G CA -0.245 44.738 45.100 -0.194 0.000 0.813 135 G HN 0.229 nan 8.290 nan 0.000 0.599 136 T N 1.218 115.759 114.554 -0.023 0.000 2.881 136 T HA 0.687 5.037 4.350 0.000 0.000 0.291 136 T C 0.444 175.209 174.700 0.109 0.000 0.990 136 T CA 0.172 62.327 62.100 0.092 0.000 0.976 136 T CB 1.404 70.387 68.868 0.192 0.000 0.970 136 T HN 1.600 nan 8.240 nan 0.000 0.438 137 S N 2.079 117.825 115.700 0.078 0.000 2.537 137 S HA 0.692 5.162 4.470 0.000 0.000 0.275 137 S C -0.267 174.416 174.600 0.138 0.000 1.272 137 S CA -0.685 57.566 58.200 0.084 0.000 1.050 137 S CB 0.976 64.203 63.200 0.046 0.000 0.961 137 S HN 0.458 nan 8.310 nan 0.000 0.496 138 V N 3.180 123.202 119.914 0.180 0.000 2.447 138 V HA 0.419 4.539 4.120 0.000 0.000 0.292 138 V C -0.392 175.785 176.094 0.139 0.000 1.021 138 V CA -0.559 61.849 62.300 0.181 0.000 0.850 138 V CB 1.775 33.764 31.823 0.276 0.000 1.005 138 V HN 1.082 nan 8.190 nan 0.000 0.426 139 T N 4.295 118.906 114.554 0.094 0.000 2.758 139 T HA 0.518 4.868 4.350 0.000 0.000 0.285 139 T C -0.207 174.532 174.700 0.064 0.000 0.981 139 T CA -0.451 61.693 62.100 0.074 0.000 0.965 139 T CB 1.563 70.465 68.868 0.057 0.000 0.927 139 T HN 0.278 nan 8.240 nan 0.000 0.448 140 V N 3.914 123.866 119.914 0.064 0.000 2.364 140 V HA 0.257 4.377 4.120 0.000 0.000 0.272 140 V C 0.866 176.984 176.094 0.041 0.000 1.036 140 V CA -0.457 61.873 62.300 0.051 0.000 0.880 140 V CB 0.954 32.809 31.823 0.053 0.000 0.991 140 V HN 0.998 nan 8.190 nan 0.000 0.460 141 S N 3.304 119.025 115.700 0.034 0.000 2.647 141 S HA 0.345 4.815 4.470 0.000 0.000 0.251 141 S C 0.539 175.155 174.600 0.027 0.000 1.320 141 S CA -0.419 57.799 58.200 0.029 0.000 0.968 141 S CB 0.461 63.675 63.200 0.025 0.000 1.005 141 S HN 0.803 nan 8.310 nan 0.000 0.576 158 S N 0.612 116.315 115.700 0.005 0.000 2.291 158 S HA 0.372 4.842 4.470 0.000 0.000 0.185 158 S C 0.146 174.749 174.600 0.004 0.000 0.996 158 S CA 0.817 59.020 58.200 0.004 0.000 0.997 158 S CB -0.075 63.127 63.200 0.004 0.000 0.899 158 S HN 0.520 nan 8.310 nan 0.000 0.493 159 D N -0.513 119.890 120.400 0.004 0.000 2.636 159 D HA 0.359 4.999 4.640 0.000 0.000 0.275 159 D C -1.127 175.175 176.300 0.003 0.000 1.130 159 D CA -0.584 53.417 54.000 0.002 0.000 1.031 159 D CB 1.579 42.379 40.800 -0.001 0.000 1.451 159 D HN 0.128 nan 8.370 nan 0.000 0.505 160 L N 1.293 122.515 121.223 -0.003 0.000 2.290 160 L HA 0.352 4.692 4.340 0.000 0.000 0.284 160 L C -1.070 175.803 176.870 0.005 0.000 1.078 160 L CA -0.347 54.493 54.840 0.000 0.000 0.815 160 L CB 0.777 42.828 42.059 -0.013 0.000 1.162 160 L HN 0.032 nan 8.230 nan 0.000 0.435 161 V N 5.981 125.906 119.914 0.018 0.000 2.513 161 V HA 0.486 4.606 4.120 0.000 0.000 0.299 161 V C 0.072 176.188 176.094 0.036 0.000 1.035 161 V CA -0.675 61.641 62.300 0.026 0.000 0.889 161 V CB 1.748 33.590 31.823 0.031 0.000 0.988 161 V HN 0.688 nan 8.190 nan 0.000 0.440 162 M N 4.122 123.746 119.600 0.040 0.000 2.181 162 M HA 0.502 4.982 4.480 0.000 0.000 0.323 162 M C -0.335 176.006 176.300 0.068 0.000 1.004 162 M CA -0.254 55.074 55.300 0.047 0.000 0.941 162 M CB 1.550 34.166 32.600 0.026 0.000 1.579 162 M HN 0.777 nan 8.290 nan 0.000 0.427 163 S N 3.507 119.254 115.700 0.079 0.000 2.500 163 S HA 0.790 5.260 4.470 0.000 0.000 0.301 163 S C -0.666 174.000 174.600 0.111 0.000 1.092 163 S CA -0.960 57.294 58.200 0.090 0.000 1.030 163 S CB 2.498 65.746 63.200 0.080 0.000 1.031 163 S HN 0.657 nan 8.310 nan 0.000 0.483 164 Q N 0.985 120.860 119.800 0.123 0.000 2.416 164 Q HA 0.844 5.184 4.340 0.000 0.000 0.279 164 Q C -0.967 175.117 176.000 0.140 0.000 1.101 164 Q CA -0.976 54.920 55.803 0.156 0.000 0.830 164 Q CB 2.250 31.097 28.738 0.181 0.000 1.402 164 Q HN 0.985 nan 8.270 nan 0.000 0.445 165 S N -0.531 115.262 115.700 0.155 0.000 2.565 165 S HA 0.549 5.019 4.470 0.000 0.000 0.274 165 S C -3.007 171.663 174.600 0.116 0.000 1.144 165 S CA -1.103 57.168 58.200 0.119 0.000 0.849 165 S CB 1.793 65.051 63.200 0.097 0.000 1.103 165 S HN 0.395 nan 8.310 nan 0.000 0.455 166 P HA 0.280 nan 4.420 nan 0.000 0.277 166 P C 0.978 178.327 177.300 0.083 0.000 1.271 166 P CA -0.336 62.810 63.100 0.076 0.000 0.795 166 P CB 0.815 32.551 31.700 0.060 0.000 1.101 167 S N -1.213 114.530 115.700 0.072 0.000 2.428 167 S HA 0.015 4.485 4.470 0.000 0.000 0.230 167 S C 1.047 175.683 174.600 0.061 0.000 1.014 167 S CA 0.469 58.710 58.200 0.069 0.000 0.957 167 S CB -0.406 62.832 63.200 0.063 0.000 0.784 167 S HN 0.539 nan 8.310 nan 0.000 0.499 168 S N -0.272 115.463 115.700 0.058 0.000 2.549 168 S HA 0.765 5.235 4.470 0.000 0.000 0.280 168 S C -1.380 173.251 174.600 0.052 0.000 1.109 168 S CA -0.859 57.373 58.200 0.053 0.000 0.905 168 S CB 1.256 64.484 63.200 0.046 0.000 1.081 168 S HN 0.413 nan 8.310 nan 0.000 0.477 169 L N 2.479 123.734 121.223 0.054 0.000 2.422 169 L HA 0.854 5.194 4.340 0.000 0.000 0.264 169 L C -0.895 176.000 176.870 0.042 0.000 0.984 169 L CA -0.756 54.111 54.840 0.046 0.000 0.819 169 L CB 2.137 44.225 42.059 0.048 0.000 1.330 169 L HN 0.798 nan 8.230 nan 0.000 0.410 170 A N 3.192 126.032 122.820 0.033 0.000 2.414 170 A HA 0.736 5.056 4.320 0.000 0.000 0.286 170 A C -1.201 176.398 177.584 0.025 0.000 1.073 170 A CA -0.501 51.553 52.037 0.028 0.000 0.727 170 A CB 1.639 20.655 19.000 0.026 0.000 1.215 170 A HN 0.539 nan 8.150 nan 0.000 0.430 171 V N 0.282 120.209 119.914 0.022 0.000 3.007 171 V HA 0.825 4.945 4.120 0.000 0.000 0.311 171 V C -0.016 176.095 176.094 0.029 0.000 1.120 171 V CA -0.634 61.681 62.300 0.025 0.000 0.980 171 V CB 1.681 33.514 31.823 0.016 0.000 1.033 171 V HN 0.794 nan 8.190 nan 0.000 0.429 172 S N 2.394 118.129 115.700 0.058 0.000 2.560 172 S HA 0.412 4.882 4.470 0.000 0.000 0.284 172 S C 1.648 176.308 174.600 0.100 0.000 1.327 172 S CA 0.190 58.449 58.200 0.098 0.000 1.055 172 S CB 1.275 64.582 63.200 0.177 0.000 0.868 172 S HN 1.665 nan 8.310 nan 0.000 0.506 173 A N 3.485 126.344 122.820 0.066 0.000 2.054 173 A HA -0.139 4.181 4.320 0.000 0.000 0.223 173 A C 2.116 179.782 177.584 0.137 0.000 1.169 173 A CA 2.134 54.199 52.037 0.047 0.000 0.655 173 A CB -1.173 17.779 19.000 -0.080 0.000 0.812 173 A HN 0.914 nan 8.150 nan 0.000 0.462 174 G N -0.699 108.246 108.800 0.241 0.000 2.408 174 G HA2 0.079 4.039 3.960 0.000 0.000 0.213 174 G HA3 0.079 4.039 3.960 0.000 0.000 0.213 174 G C 0.623 175.538 174.900 0.024 0.000 1.177 174 G CA 0.309 45.471 45.100 0.103 0.000 0.802 174 G HN 0.653 nan 8.290 nan 0.000 0.533 175 E N 0.207 120.424 120.200 0.029 0.000 2.521 175 E HA 0.090 4.440 4.350 0.000 0.000 0.269 175 E C 0.104 176.685 176.600 -0.031 0.000 1.182 175 E CA 0.390 56.789 56.400 -0.001 0.000 1.053 175 E CB 0.456 30.165 29.700 0.015 0.000 1.013 175 E HN 0.258 nan 8.360 nan 0.000 0.470 176 K N 0.542 120.916 120.400 -0.042 0.000 2.118 176 K HA 0.424 4.744 4.320 0.000 0.000 0.254 176 K C -1.013 175.549 176.600 -0.064 0.000 0.961 176 K CA -0.650 55.596 56.287 -0.069 0.000 0.876 176 K CB 1.312 33.771 32.500 -0.069 0.000 1.077 176 K HN 0.363 nan 8.250 nan 0.000 0.440 177 V N -0.794 119.065 119.914 -0.091 0.000 2.876 177 V HA 0.672 4.792 4.120 0.000 0.000 0.312 177 V C -0.882 175.147 176.094 -0.108 0.000 1.085 177 V CA -0.693 61.557 62.300 -0.084 0.000 0.945 177 V CB 1.430 33.203 31.823 -0.083 0.000 1.017 177 V HN 0.939 nan 8.190 nan 0.000 0.428 178 T N 2.197 116.702 114.554 -0.081 0.000 2.881 178 T HA 0.807 5.157 4.350 0.000 0.000 0.290 178 T C -0.609 174.059 174.700 -0.053 0.000 1.000 178 T CA -0.674 61.374 62.100 -0.087 0.000 0.978 178 T CB 1.663 70.498 68.868 -0.054 0.000 0.997 178 T HN 1.368 nan 8.240 nan 0.000 0.443 179 M N 1.151 120.710 119.600 -0.069 0.000 2.393 179 M HA 0.728 5.208 4.480 0.000 0.000 0.299 179 M C -0.384 175.995 176.300 0.132 0.000 1.103 179 M CA -0.871 54.447 55.300 0.030 0.000 0.910 179 M CB 2.348 34.970 32.600 0.036 0.000 1.659 179 M HN 0.702 nan 8.290 nan 0.000 0.445 180 S N 1.577 117.408 115.700 0.218 0.000 2.730 180 S HA 0.821 5.291 4.470 0.000 0.000 0.284 180 S C -0.575 174.283 174.600 0.430 0.000 1.153 180 S CA -0.609 57.779 58.200 0.312 0.000 0.995 180 S CB 1.976 65.292 63.200 0.194 0.000 1.058 180 S HN 1.129 nan 8.310 nan 0.000 0.552 181 c N 1.469 120.307 118.600 0.398 0.000 2.928 181 c HA 0.585 5.155 4.570 0.000 0.000 0.396 181 c C -1.313 172.943 174.090 0.277 0.000 1.052 181 c CA -0.523 55.967 56.329 0.267 0.000 1.251 181 c CB -0.145 42.403 42.510 0.064 0.000 1.684 181 c HN 0.998 nan 8.230 nan 0.000 0.501 182 K N 3.334 123.849 120.400 0.192 0.000 2.221 182 K HA 0.638 4.958 4.320 0.000 0.000 0.258 182 K C -0.435 176.258 176.600 0.155 0.000 0.944 182 K CA -0.145 56.250 56.287 0.180 0.000 0.823 182 K CB 2.106 34.676 32.500 0.117 0.000 1.113 182 K HN 0.654 nan 8.250 nan 0.000 0.431 183 S N 0.483 116.294 115.700 0.185 0.000 2.509 183 S HA 0.098 4.568 4.470 0.000 0.000 0.297 183 S C 1.014 175.674 174.600 0.099 0.000 1.118 183 S CA -0.647 57.637 58.200 0.140 0.000 1.074 183 S CB 1.157 64.477 63.200 0.199 0.000 1.038 183 S HN 0.651 nan 8.310 nan 0.000 0.498 184 S N 3.324 119.064 115.700 0.066 0.000 2.555 184 S HA 0.126 4.596 4.470 0.000 0.000 0.230 184 S C 0.259 174.887 174.600 0.047 0.000 0.978 184 S CA 0.142 58.371 58.200 0.049 0.000 0.934 184 S CB -0.404 62.817 63.200 0.035 0.000 0.766 184 S HN 0.781 nan 8.310 nan 0.000 0.533 185 Q N 0.768 120.604 119.800 0.060 0.000 2.340 185 Q HA 0.448 4.788 4.340 0.000 0.000 0.276 185 Q C -1.115 174.939 176.000 0.090 0.000 1.048 185 Q CA -0.551 55.285 55.803 0.055 0.000 0.832 185 Q CB 1.880 30.636 28.738 0.031 0.000 1.373 185 Q HN 0.183 nan 8.270 nan 0.000 0.409 186 S N 1.653 117.406 115.700 0.090 0.000 2.593 186 S HA 0.018 4.488 4.470 0.000 0.000 0.300 186 S C 0.490 175.192 174.600 0.170 0.000 1.267 186 S CA 0.116 58.401 58.200 0.142 0.000 1.065 186 S CB 0.160 63.440 63.200 0.134 0.000 0.807 186 S HN 0.597 nan 8.310 nan 0.000 0.499 187 L N 4.780 126.182 121.223 0.300 0.000 2.667 187 L HA 0.372 4.712 4.340 0.000 0.000 0.232 187 L C 0.174 177.275 176.870 0.385 0.000 1.138 187 L CA -0.316 54.701 54.840 0.295 0.000 0.921 187 L CB -0.154 42.094 42.059 0.315 0.000 1.180 187 L HN 0.615 nan 8.230 nan 0.000 0.487 188 F N 1.677 121.751 119.950 0.207 0.000 2.404 188 F HA 0.311 4.838 4.527 0.000 0.000 0.345 188 F C 0.252 176.125 175.800 0.121 0.000 1.110 188 F CA -0.886 57.219 58.000 0.175 0.000 1.130 188 F CB 0.753 39.819 39.000 0.110 0.000 1.129 188 F HN -0.071 nan 8.300 nan 0.000 0.500 189 N N 3.745 121.937 118.700 -0.848 0.000 2.469 189 N HA 0.159 4.899 4.740 0.000 0.000 0.253 189 N C 0.696 175.547 175.510 -1.098 0.000 0.970 189 N CA 0.042 52.667 53.050 -0.709 0.000 0.940 189 N CB 1.080 39.471 38.487 -0.160 0.000 1.128 189 N HN 0.765 nan 8.380 nan 0.000 0.503 190 S N 4.068 119.264 115.700 -0.840 0.000 2.359 190 S HA -0.222 4.248 4.470 0.000 0.000 0.223 190 S C 1.741 176.241 174.600 -0.167 0.000 1.039 190 S CA 0.654 58.633 58.200 -0.367 0.000 1.042 190 S CB -0.220 62.942 63.200 -0.063 0.000 0.915 190 S HN 0.623 nan 8.310 nan 0.000 0.439 191 R N 0.422 120.841 120.500 -0.135 0.000 2.091 191 R HA -0.051 4.289 4.340 0.000 0.000 0.238 191 R C 2.359 178.641 176.300 -0.030 0.000 1.136 191 R CA 1.788 57.856 56.100 -0.052 0.000 0.959 191 R CB -1.092 29.189 30.300 -0.032 0.000 0.856 191 R HN 0.494 nan 8.270 nan 0.000 0.437 192 T N -0.571 113.955 114.554 -0.046 0.000 3.051 192 T HA 0.077 4.427 4.350 0.000 0.000 0.255 192 T C 0.255 174.926 174.700 -0.048 0.000 1.085 192 T CA -0.158 61.949 62.100 0.011 0.000 1.109 192 T CB 0.192 69.163 68.868 0.171 0.000 0.921 192 T HN 0.221 nan 8.240 nan 0.000 0.488 193 R N 1.313 121.757 120.500 -0.094 0.000 3.423 193 R HA -0.106 4.234 4.340 0.000 0.000 0.271 193 R C -0.865 175.524 176.300 0.148 0.000 1.093 193 R CA 0.725 56.896 56.100 0.118 0.000 0.730 193 R CB -1.802 28.559 30.300 0.102 0.000 1.190 193 R HN 0.447 nan 8.270 nan 0.000 0.437 194 K N 0.507 120.911 120.400 0.006 0.000 2.523 194 K HA 0.332 4.652 4.320 0.000 0.000 0.257 194 K C -0.479 176.134 176.600 0.023 0.000 0.932 194 K CA -0.907 55.313 56.287 -0.111 0.000 0.812 194 K CB 1.807 33.903 32.500 -0.673 0.000 1.326 194 K HN -0.019 nan 8.250 nan 0.000 0.433 195 N N 1.988 120.807 118.700 0.199 0.000 2.444 195 N HA 0.154 4.894 4.740 0.000 0.000 0.271 195 N C -0.929 174.653 175.510 0.119 0.000 1.069 195 N CA -0.067 53.186 53.050 0.339 0.000 0.965 195 N CB 0.643 39.461 38.487 0.552 0.000 1.092 195 N HN 0.410 nan 8.380 nan 0.000 0.476 196 Y N 2.408 122.870 120.300 0.270 0.000 2.736 196 Y HA 0.285 4.835 4.550 0.000 0.000 0.339 196 Y C 0.145 176.017 175.900 -0.046 0.000 1.301 196 Y CA -0.426 57.794 58.100 0.201 0.000 1.676 196 Y CB 0.166 38.780 38.460 0.257 0.000 1.725 196 Y HN 0.380 nan 8.280 nan 0.000 0.466 197 L N 1.210 122.369 121.223 -0.108 0.000 2.333 197 L HA 1.013 5.353 4.340 0.000 0.000 0.263 197 L C -1.028 175.698 176.870 -0.241 0.000 1.014 197 L CA -0.748 53.868 54.840 -0.372 0.000 0.820 197 L CB 2.005 43.478 42.059 -0.977 0.000 1.352 197 L HN 0.249 nan 8.230 nan 0.000 0.421 198 A N 1.684 124.316 122.820 -0.312 0.000 2.594 198 A HA 0.727 5.047 4.320 0.000 0.000 0.295 198 A C -2.374 174.993 177.584 -0.362 0.000 1.071 198 A CA -0.453 51.443 52.037 -0.234 0.000 0.685 198 A CB 0.818 19.690 19.000 -0.214 0.000 1.285 198 A HN 0.646 nan 8.150 nan 0.000 0.405 199 W N 0.155 121.319 121.300 -0.226 0.000 2.632 199 W HA 0.702 5.362 4.660 0.000 0.000 0.328 199 W C -1.139 175.224 176.519 -0.259 0.000 1.044 199 W CA 0.076 57.373 57.345 -0.081 0.000 1.225 199 W CB 1.597 31.060 29.460 0.004 0.000 1.396 199 W HN 0.604 nan 8.180 nan 0.000 0.499 200 Y N 1.329 121.880 120.300 0.419 0.000 2.462 200 Y HA 0.352 4.902 4.550 0.000 0.000 0.346 200 Y C -0.036 176.012 175.900 0.247 0.000 0.976 200 Y CA -1.339 56.938 58.100 0.296 0.000 1.044 200 Y CB 2.124 40.758 38.460 0.290 0.000 1.230 200 Y HN 0.339 nan 8.280 nan 0.000 0.455 201 Q N 3.005 122.934 119.800 0.215 0.000 2.312 201 Q HA 0.451 4.791 4.340 0.000 0.000 0.263 201 Q C -1.497 174.465 176.000 -0.063 0.000 0.995 201 Q CA -0.893 54.843 55.803 -0.111 0.000 0.853 201 Q CB 1.896 30.529 28.738 -0.176 0.000 1.300 201 Q HN 0.790 nan 8.270 nan 0.000 0.448 202 Q N 3.600 123.302 119.800 -0.164 0.000 2.337 202 Q HA 0.334 4.674 4.340 0.000 0.000 0.264 202 Q C -1.447 174.488 176.000 -0.108 0.000 1.007 202 Q CA -0.502 55.270 55.803 -0.051 0.000 0.727 202 Q CB 1.316 30.109 28.738 0.092 0.000 1.256 202 Q HN 0.571 nan 8.270 nan 0.000 0.467 203 K N 3.536 123.890 120.400 -0.077 0.000 2.154 203 K HA 0.373 4.693 4.320 0.000 0.000 0.264 203 K C -2.430 174.154 176.600 -0.028 0.000 1.008 203 K CA -1.791 54.463 56.287 -0.055 0.000 0.937 203 K CB 0.499 32.984 32.500 -0.024 0.000 1.002 203 K HN 0.414 nan 8.250 nan 0.000 0.469 204 P HA -0.121 nan 4.420 nan 0.000 0.261 204 P C 0.218 177.514 177.300 -0.006 0.000 1.165 204 P CA 1.049 64.144 63.100 -0.008 0.000 0.759 204 P CB 0.250 31.948 31.700 -0.004 0.000 0.772 205 G N 1.632 110.429 108.800 -0.006 0.000 2.283 205 G HA2 -0.274 3.686 3.960 0.000 0.000 0.280 205 G HA3 -0.274 3.686 3.960 0.000 0.000 0.280 205 G C -0.111 174.783 174.900 -0.009 0.000 1.029 205 G CA 0.020 45.115 45.100 -0.007 0.000 0.840 205 G HN 0.603 nan 8.290 nan 0.000 0.505 206 Q N -0.979 118.814 119.800 -0.011 0.000 2.495 206 Q HA 0.621 4.961 4.340 0.000 0.000 0.287 206 Q C -0.234 175.756 176.000 -0.017 0.000 1.078 206 Q CA -0.723 55.074 55.803 -0.011 0.000 0.793 206 Q CB 1.730 30.464 28.738 -0.006 0.000 1.459 206 Q HN 0.239 nan 8.270 nan 0.000 0.422 207 S N 1.624 117.314 115.700 -0.016 0.000 2.603 207 S HA 0.368 4.838 4.470 0.000 0.000 0.268 207 S C -2.291 172.305 174.600 -0.007 0.000 1.317 207 S CA -0.918 57.266 58.200 -0.027 0.000 1.012 207 S CB 0.227 63.412 63.200 -0.024 0.000 0.926 207 S HN 0.328 nan 8.310 nan 0.000 0.539 208 P HA 0.197 nan 4.420 nan 0.000 0.270 208 P C -0.658 176.713 177.300 0.118 0.000 1.223 208 P CA -0.267 62.865 63.100 0.052 0.000 0.785 208 P CB 0.423 32.109 31.700 -0.023 0.000 0.923 209 K N 2.098 122.608 120.400 0.184 0.000 2.378 209 K HA 0.363 4.683 4.320 0.000 0.000 0.252 209 K C -1.089 175.647 176.600 0.226 0.000 0.931 209 K CA -0.757 55.629 56.287 0.164 0.000 0.794 209 K CB 1.121 33.662 32.500 0.067 0.000 1.181 209 K HN 0.371 nan 8.250 nan 0.000 0.425 210 L N 7.506 128.836 121.223 0.178 0.000 2.369 210 L HA 0.110 4.450 4.340 0.000 0.000 0.279 210 L C 0.249 177.101 176.870 -0.031 0.000 1.108 210 L CA 0.129 54.955 54.840 -0.024 0.000 0.852 210 L CB 0.444 42.497 42.059 -0.009 0.000 1.169 210 L HN 0.925 nan 8.230 nan 0.000 0.452 211 L N 5.899 127.081 121.223 -0.068 0.000 2.269 211 L HA 0.264 4.604 4.340 0.000 0.000 0.200 211 L C 0.336 177.226 176.870 0.033 0.000 1.069 211 L CA 0.633 55.450 54.840 -0.039 0.000 0.804 211 L CB 0.370 42.362 42.059 -0.111 0.000 0.987 211 L HN 0.530 nan 8.230 nan 0.000 0.468 212 I N -0.782 119.823 120.570 0.059 0.000 2.619 212 I HA 0.245 4.415 4.170 0.000 0.000 0.292 212 I C -1.239 174.956 176.117 0.130 0.000 1.100 212 I CA -0.874 60.492 61.300 0.111 0.000 1.043 212 I CB 2.232 40.328 38.000 0.160 0.000 1.239 212 I HN -0.063 nan 8.210 nan 0.000 0.420 213 Y N 2.319 122.604 120.300 -0.025 0.000 2.598 213 Y HA 0.587 5.137 4.550 0.000 0.000 0.340 213 Y C -0.457 175.476 175.900 0.056 0.000 1.038 213 Y CA -1.874 56.157 58.100 -0.114 0.000 1.100 213 Y CB 0.644 38.928 38.460 -0.292 0.000 1.281 213 Y HN 0.613 nan 8.280 nan 0.000 0.488 214 W N 1.354 122.686 121.300 0.054 0.000 5.121 214 W HA -0.285 4.375 4.660 0.000 0.000 0.372 214 W C 1.199 177.689 176.519 -0.048 0.000 1.394 214 W CA 2.312 59.611 57.345 -0.078 0.000 0.885 214 W CB -1.818 27.575 29.460 -0.112 0.000 2.520 214 W HN 1.557 nan 8.180 nan 0.000 1.455 215 A N -2.128 120.791 122.820 0.165 0.000 3.925 215 A HA -0.407 3.913 4.320 0.000 0.000 0.247 215 A C 1.608 179.345 177.584 0.255 0.000 0.630 215 A CA 3.914 56.077 52.037 0.210 0.000 1.174 215 A CB -1.907 17.290 19.000 0.329 0.000 1.222 215 A HN 1.505 nan 8.150 nan 0.000 0.676 216 S N -3.212 112.580 115.700 0.154 0.000 2.820 216 S HA 0.379 4.849 4.470 0.000 0.000 0.265 216 S C 0.191 174.785 174.600 -0.009 0.000 1.043 216 S CA 0.877 59.128 58.200 0.085 0.000 1.245 216 S CB 0.040 63.288 63.200 0.081 0.000 1.187 216 S HN 0.835 nan 8.310 nan 0.000 0.673 217 T N 3.863 118.347 114.554 -0.116 0.000 2.739 217 T HA 0.364 4.714 4.350 0.000 0.000 0.298 217 T C 0.090 174.623 174.700 -0.278 0.000 0.929 217 T CA -0.301 61.628 62.100 -0.283 0.000 1.014 217 T CB 0.396 68.891 68.868 -0.620 0.000 0.914 217 T HN 0.289 nan 8.240 nan 0.000 0.509 218 R N 2.271 122.722 120.500 -0.082 0.000 2.640 218 R HA 0.135 4.475 4.340 0.000 0.000 0.270 218 R C 0.578 176.923 176.300 0.075 0.000 1.024 218 R CA -0.197 55.912 56.100 0.014 0.000 1.085 218 R CB 0.451 30.782 30.300 0.052 0.000 0.963 218 R HN 0.564 nan 8.270 nan 0.000 0.426 219 E N 1.277 121.568 120.200 0.152 0.000 2.318 219 E HA 0.068 4.418 4.350 0.000 0.000 0.265 219 E C -0.804 175.881 176.600 0.143 0.000 1.069 219 E CA -0.526 56.015 56.400 0.235 0.000 0.893 219 E CB 0.940 30.756 29.700 0.193 0.000 1.076 219 E HN 0.514 nan 8.360 nan 0.000 0.414 220 S N 2.342 118.123 115.700 0.134 0.000 2.596 220 S HA 0.329 4.799 4.470 0.000 0.000 0.298 220 S C 1.139 175.785 174.600 0.077 0.000 1.255 220 S CA 0.145 58.401 58.200 0.094 0.000 1.083 220 S CB 0.021 63.268 63.200 0.078 0.000 0.837 220 S HN 1.207 nan 8.310 nan 0.000 0.499 221 G N 1.979 110.824 108.800 0.075 0.000 2.308 221 G HA2 -0.255 3.705 3.960 0.000 0.000 0.221 221 G HA3 -0.255 3.705 3.960 0.000 0.000 0.221 221 G C 0.084 175.038 174.900 0.089 0.000 1.032 221 G CA -0.264 44.879 45.100 0.071 0.000 0.623 221 G HN 1.293 nan 8.290 nan 0.000 0.506 222 V N 5.008 124.979 119.914 0.096 0.000 2.493 222 V HA 0.342 4.462 4.120 0.000 0.000 0.292 222 V C -0.718 175.482 176.094 0.177 0.000 1.016 222 V CA -0.443 61.934 62.300 0.128 0.000 1.097 222 V CB 0.741 32.619 31.823 0.092 0.000 0.947 222 V HN 0.433 nan 8.190 nan 0.000 0.479 223 P HA 0.096 nan 4.420 nan 0.000 0.269 223 P C 0.204 177.596 177.300 0.152 0.000 1.215 223 P CA -0.248 62.960 63.100 0.181 0.000 0.780 223 P CB 0.844 32.644 31.700 0.167 0.000 0.898 224 D N 1.830 122.263 120.400 0.056 0.000 2.351 224 D HA -0.118 4.522 4.640 0.000 0.000 0.216 224 D C 1.777 178.050 176.300 -0.046 0.000 0.968 224 D CA 0.860 54.871 54.000 0.018 0.000 0.899 224 D CB 0.056 40.856 40.800 0.000 0.000 0.907 224 D HN 0.461 nan 8.370 nan 0.000 0.514 225 R N 0.336 120.754 120.500 -0.137 0.000 2.091 225 R HA -0.089 4.251 4.340 0.000 0.000 0.238 225 R C 0.600 176.680 176.300 -0.367 0.000 1.136 225 R CA 0.548 56.458 56.100 -0.317 0.000 0.959 225 R CB -0.431 29.537 30.300 -0.553 0.000 0.856 225 R HN 0.127 nan 8.270 nan 0.000 0.437 226 F N 1.673 121.578 119.950 -0.074 0.000 2.471 226 F HA 0.113 4.640 4.527 0.000 0.000 0.365 226 F C 0.247 175.976 175.800 -0.117 0.000 1.095 226 F CA 0.307 58.236 58.000 -0.118 0.000 1.174 226 F CB 0.942 39.894 39.000 -0.080 0.000 1.105 226 F HN -0.192 nan 8.300 nan 0.000 0.535 227 T N 2.270 116.819 114.554 -0.009 0.000 2.890 227 T HA 0.554 4.904 4.350 0.000 0.000 0.295 227 T C 0.152 174.789 174.700 -0.104 0.000 0.993 227 T CA -0.923 61.151 62.100 -0.044 0.000 0.979 227 T CB 1.328 70.163 68.868 -0.056 0.000 0.967 227 T HN 0.773 nan 8.240 nan 0.000 0.441 228 G N 1.783 110.540 108.800 -0.071 0.000 2.332 228 G HA2 0.611 4.571 3.960 0.000 0.000 0.310 228 G HA3 0.611 4.571 3.960 0.000 0.000 0.310 228 G C -0.136 174.805 174.900 0.069 0.000 1.123 228 G CA -0.480 44.584 45.100 -0.059 0.000 0.873 228 G HN 0.868 nan 8.290 nan 0.000 0.460 229 S N 0.663 116.440 115.700 0.129 0.000 2.851 229 S HA 0.967 5.437 4.470 0.000 0.000 0.313 229 S C 0.155 174.914 174.600 0.264 0.000 1.163 229 S CA 0.098 58.387 58.200 0.147 0.000 0.850 229 S CB 1.564 64.798 63.200 0.057 0.000 1.245 229 S HN 2.525 nan 8.310 nan 0.000 0.558 230 G N -0.355 108.525 108.800 0.132 0.000 2.541 230 G HA2 0.386 4.346 3.960 0.000 0.000 0.686 230 G HA3 0.386 4.346 3.960 0.000 0.000 0.686 230 G C -0.507 174.315 174.900 -0.130 0.000 1.286 230 G CA -0.119 44.974 45.100 -0.011 0.000 0.894 230 G HN 1.906 nan 8.290 nan 0.000 0.575 231 S N -0.935 114.434 115.700 -0.551 0.000 2.556 231 S HA 0.747 5.217 4.470 0.000 0.000 0.280 231 S C 1.077 175.365 174.600 -0.519 0.000 1.141 231 S CA 1.326 59.276 58.200 -0.418 0.000 0.883 231 S CB 0.923 63.975 63.200 -0.246 0.000 1.103 231 S HN 2.998 nan 8.310 nan 0.000 0.453 232 G N 3.205 111.916 108.800 -0.148 0.000 4.610 232 G HA2 -0.341 3.619 3.960 0.000 0.000 0.323 232 G HA3 -0.341 3.619 3.960 0.000 0.000 0.323 232 G C 1.073 175.989 174.900 0.026 0.000 1.377 232 G CA 1.581 46.703 45.100 0.038 0.000 1.023 232 G HN 1.569 nan 8.290 nan 0.000 0.755 233 T N 0.272 114.728 114.554 -0.163 0.000 2.955 233 T HA 0.385 4.735 4.350 0.000 0.000 0.251 233 T C -0.389 174.243 174.700 -0.112 0.000 1.002 233 T CA 1.284 63.371 62.100 -0.022 0.000 0.970 233 T CB 0.085 68.960 68.868 0.012 0.000 1.091 233 T HN 0.383 nan 8.240 nan 0.000 0.495 234 D N 0.915 121.067 120.400 -0.413 0.000 2.425 234 D HA 0.554 5.194 4.640 0.000 0.000 0.240 234 D C -1.075 174.945 176.300 -0.467 0.000 1.080 234 D CA -0.226 53.623 54.000 -0.251 0.000 0.836 234 D CB 1.019 41.745 40.800 -0.124 0.000 1.125 234 D HN 0.217 nan 8.370 nan 0.000 0.525 235 F N 0.175 120.220 119.950 0.158 0.000 2.618 235 F HA 0.729 5.256 4.527 0.000 0.000 0.332 235 F C 0.577 176.582 175.800 0.342 0.000 1.061 235 F CA -0.712 57.437 58.000 0.247 0.000 0.974 235 F CB 2.093 41.276 39.000 0.305 0.000 1.310 235 F HN -0.066 nan 8.300 nan 0.000 0.491 236 T N 2.494 117.374 114.554 0.542 0.000 2.956 236 T HA 0.431 4.781 4.350 0.000 0.000 0.312 236 T C -1.871 172.764 174.700 -0.107 0.000 1.151 236 T CA -0.573 61.684 62.100 0.263 0.000 1.024 236 T CB 1.819 70.747 68.868 0.100 0.000 1.140 236 T HN 0.486 nan 8.240 nan 0.000 0.473 237 L N 2.851 123.719 121.223 -0.592 0.000 2.341 237 L HA 0.728 5.068 4.340 0.000 0.000 0.278 237 L C -0.994 175.594 176.870 -0.471 0.000 1.005 237 L CA -0.337 53.936 54.840 -0.944 0.000 0.818 237 L CB 1.629 42.592 42.059 -1.827 0.000 1.259 237 L HN 0.705 nan 8.230 nan 0.000 0.418 238 T N 6.090 120.455 114.554 -0.316 0.000 2.841 238 T HA 0.550 4.900 4.350 0.000 0.000 0.285 238 T C -0.194 174.380 174.700 -0.210 0.000 0.991 238 T CA -0.264 61.705 62.100 -0.217 0.000 0.966 238 T CB 1.594 70.373 68.868 -0.148 0.000 0.962 238 T HN 0.404 nan 8.240 nan 0.000 0.438 239 I N 2.867 123.293 120.570 -0.241 0.000 2.330 239 I HA 0.209 4.379 4.170 0.000 0.000 0.289 239 I C 1.527 177.495 176.117 -0.248 0.000 1.001 239 I CA -0.527 60.569 61.300 -0.340 0.000 1.193 239 I CB 1.821 39.599 38.000 -0.369 0.000 1.345 239 I HN 0.755 nan 8.210 nan 0.000 0.461 240 S N 3.013 118.567 115.700 -0.243 0.000 2.335 240 S HA -0.074 4.396 4.470 0.000 0.000 0.217 240 S C 1.050 175.566 174.600 -0.140 0.000 1.032 240 S CA 0.348 58.451 58.200 -0.162 0.000 0.985 240 S CB -0.021 63.095 63.200 -0.140 0.000 0.896 240 S HN 0.567 nan 8.310 nan 0.000 0.445 241 S N 1.800 117.403 115.700 -0.163 0.000 2.532 241 S HA 0.506 4.976 4.470 0.000 0.000 0.256 241 S C -0.474 174.049 174.600 -0.129 0.000 1.298 241 S CA -0.757 57.374 58.200 -0.114 0.000 1.166 241 S CB 0.259 63.407 63.200 -0.087 0.000 1.022 241 S HN 0.298 nan 8.310 nan 0.000 0.480 242 V N 5.410 125.260 119.914 -0.106 0.000 2.720 242 V HA 0.061 4.181 4.120 0.000 0.000 0.307 242 V C 0.592 176.662 176.094 -0.041 0.000 1.071 242 V CA 0.571 62.821 62.300 -0.084 0.000 1.199 242 V CB 0.298 32.096 31.823 -0.042 0.000 0.900 242 V HN 0.772 nan 8.190 nan 0.000 0.494 243 Q N 2.565 122.350 119.800 -0.025 0.000 2.297 243 Q HA 0.622 4.962 4.340 0.000 0.000 0.269 243 Q C 1.175 177.185 176.000 0.016 0.000 1.051 243 Q CA -0.326 55.477 55.803 -0.000 0.000 0.869 243 Q CB 1.816 30.559 28.738 0.008 0.000 1.346 243 Q HN 0.741 nan 8.270 nan 0.000 0.457 244 A N 1.240 124.061 122.820 0.002 0.000 1.978 244 A HA -0.196 4.124 4.320 0.000 0.000 0.220 244 A C 1.367 178.966 177.584 0.025 0.000 1.170 244 A CA 1.636 53.669 52.037 -0.007 0.000 0.636 244 A CB -0.307 18.677 19.000 -0.027 0.000 0.810 244 A HN 0.756 nan 8.150 nan 0.000 0.448 245 E N 0.172 120.400 120.200 0.047 0.000 2.494 245 E HA -0.047 4.303 4.350 0.000 0.000 0.193 245 E C -0.342 176.333 176.600 0.124 0.000 1.074 245 E CA 0.415 56.858 56.400 0.071 0.000 0.867 245 E CB -0.301 29.442 29.700 0.070 0.000 0.924 245 E HN 0.500 nan 8.360 nan 0.000 0.502 246 D N 0.995 121.486 120.400 0.151 0.000 2.339 246 D HA 0.052 4.692 4.640 0.000 0.000 0.217 246 D C 0.553 177.000 176.300 0.245 0.000 1.050 246 D CA -0.131 54.034 54.000 0.275 0.000 0.856 246 D CB 0.298 41.265 40.800 0.279 0.000 0.922 246 D HN 0.189 nan 8.370 nan 0.000 0.518 247 L N 1.449 122.748 121.223 0.127 0.000 2.597 247 L HA 0.278 4.619 4.340 0.000 0.000 0.271 247 L C -0.150 176.741 176.870 0.035 0.000 1.157 247 L CA 0.474 55.362 54.840 0.080 0.000 0.928 247 L CB -0.416 41.666 42.059 0.037 0.000 1.216 247 L HN -0.018 nan 8.230 nan 0.000 0.481 248 A N 4.558 127.378 122.820 -0.000 0.000 2.428 248 A HA 0.612 4.932 4.320 0.000 0.000 0.304 248 A C -1.678 175.760 177.584 -0.243 0.000 1.085 248 A CA -0.472 51.462 52.037 -0.171 0.000 0.605 248 A CB 0.952 19.738 19.000 -0.357 0.000 1.393 248 A HN 0.302 nan 8.150 nan 0.000 0.541 249 V N 0.526 120.207 119.914 -0.387 0.000 2.487 249 V HA 0.542 4.662 4.120 0.000 0.000 0.298 249 V C -1.583 174.141 176.094 -0.617 0.000 1.028 249 V CA -0.316 61.744 62.300 -0.399 0.000 0.860 249 V CB 1.230 32.822 31.823 -0.385 0.000 0.991 249 V HN 0.674 nan 8.190 nan 0.000 0.427 250 Y N 4.166 124.355 120.300 -0.185 0.000 2.353 250 Y HA 0.615 5.165 4.550 0.000 0.000 0.340 250 Y C -0.374 175.519 175.900 -0.012 0.000 0.972 250 Y CA -0.590 57.518 58.100 0.013 0.000 1.157 250 Y CB 1.005 39.560 38.460 0.159 0.000 1.157 250 Y HN 0.533 nan 8.280 nan 0.000 0.495 251 Y N 2.127 122.664 120.300 0.395 0.000 2.409 251 Y HA 0.541 5.091 4.550 0.000 0.000 0.339 251 Y C 0.393 176.479 175.900 0.310 0.000 1.033 251 Y CA -1.261 57.031 58.100 0.320 0.000 1.094 251 Y CB 1.221 39.820 38.460 0.232 0.000 1.210 251 Y HN 0.713 nan 8.280 nan 0.000 0.456 252 c N 1.707 120.398 118.600 0.152 0.000 2.399 252 c HA 0.893 5.463 4.570 0.000 0.000 0.348 252 c C -0.652 173.421 174.090 -0.029 0.000 1.183 252 c CA -1.161 54.954 56.329 -0.356 0.000 2.023 252 c CB 1.152 43.006 42.510 -1.093 0.000 2.361 252 c HN 0.984 nan 8.230 nan 0.000 0.521 253 K N 1.909 122.216 120.400 -0.156 0.000 2.588 253 K HA 0.368 4.688 4.320 0.000 0.000 0.250 253 K C -0.949 175.498 176.600 -0.255 0.000 0.972 253 K CA -0.101 56.058 56.287 -0.213 0.000 0.821 253 K CB 1.414 33.692 32.500 -0.370 0.000 1.249 253 K HN 0.956 nan 8.250 nan 0.000 0.442 254 Q N 1.816 121.467 119.800 -0.249 0.000 2.313 254 Q HA 0.213 4.553 4.340 0.000 0.000 0.266 254 Q C -0.669 175.172 176.000 -0.265 0.000 0.989 254 Q CA -0.007 55.670 55.803 -0.209 0.000 0.890 254 Q CB 1.294 29.949 28.738 -0.139 0.000 1.200 254 Q HN 0.441 nan 8.270 nan 0.000 0.396 255 S N 2.610 118.179 115.700 -0.219 0.000 2.128 255 S HA 0.282 4.752 4.470 0.000 0.000 0.157 255 S C -1.264 173.104 174.600 -0.386 0.000 1.650 255 S CA -0.798 57.136 58.200 -0.444 0.000 1.269 255 S CB -0.113 62.950 63.200 -0.229 0.000 1.227 255 S HN 0.597 nan 8.310 nan 0.000 0.405 256 Y N 3.278 123.237 120.300 -0.569 0.000 2.320 256 Y HA 0.482 5.032 4.550 0.000 0.000 0.324 256 Y C 0.349 175.917 175.900 -0.554 0.000 1.190 256 Y CA -1.937 55.862 58.100 -0.502 0.000 1.215 256 Y CB 0.562 38.751 38.460 -0.452 0.000 1.221 256 Y HN 0.658 nan 8.280 nan 0.000 0.486 257 Y N 4.859 124.730 120.300 -0.715 0.000 2.788 257 Y HA 0.079 4.629 4.550 0.000 0.000 0.341 257 Y C 1.260 177.231 175.900 0.119 0.000 1.258 257 Y CA 0.383 58.346 58.100 -0.227 0.000 1.503 257 Y CB 0.049 38.345 38.460 -0.272 0.000 1.325 257 Y HN 0.929 nan 8.280 nan 0.000 0.614 258 H N 0.728 119.889 119.070 0.151 0.000 4.580 258 H HA -0.233 4.323 4.556 0.000 0.000 0.103 258 H C -1.251 174.118 175.328 0.067 0.000 0.617 258 H CA 1.354 57.437 56.048 0.057 0.000 1.189 258 H CB -1.468 28.175 29.762 -0.198 0.000 0.548 258 H HN 0.755 nan 8.280 nan 0.000 0.662 259 M N 1.281 120.487 119.600 -0.656 0.000 2.224 259 M HA 0.589 5.069 4.480 0.000 0.000 0.281 259 M C -2.043 174.049 176.300 -0.345 0.000 1.025 259 M CA -0.890 54.077 55.300 -0.555 0.000 0.954 259 M CB 1.207 33.238 32.600 -0.947 0.000 1.639 259 M HN 0.198 nan 8.290 nan 0.000 0.461 260 Y N 1.844 121.977 120.300 -0.278 0.000 2.462 260 Y HA 0.851 5.401 4.550 0.000 0.000 0.346 260 Y C -0.240 175.493 175.900 -0.280 0.000 0.976 260 Y CA -0.966 56.964 58.100 -0.283 0.000 1.044 260 Y CB 2.561 40.839 38.460 -0.304 0.000 1.230 260 Y HN 0.621 nan 8.280 nan 0.000 0.455 261 T N 3.638 118.063 114.554 -0.215 0.000 3.109 261 T HA 0.470 4.820 4.350 0.000 0.000 0.311 261 T C -0.968 173.600 174.700 -0.220 0.000 1.011 261 T CA -0.723 61.283 62.100 -0.156 0.000 1.026 261 T CB 0.507 69.324 68.868 -0.086 0.000 1.047 261 T HN 0.211 nan 8.240 nan 0.000 0.448 262 F N 1.294 121.228 119.950 -0.027 0.000 2.368 262 F HA 0.705 5.232 4.527 0.000 0.000 0.315 262 F C 1.350 177.158 175.800 0.014 0.000 1.145 262 F CA -0.129 57.855 58.000 -0.025 0.000 1.095 262 F CB 0.822 39.763 39.000 -0.097 0.000 1.286 262 F HN 0.665 nan 8.300 nan 0.000 0.530 263 G N -0.665 108.321 108.800 0.311 0.000 2.509 263 G HA2 0.397 4.357 3.960 0.000 0.000 0.328 263 G HA3 0.397 4.357 3.960 0.000 0.000 0.328 263 G C 0.295 175.371 174.900 0.294 0.000 1.194 263 G CA -0.367 44.865 45.100 0.219 0.000 0.967 263 G HN 0.650 nan 8.290 nan 0.000 0.488 264 S N -0.661 115.167 115.700 0.214 0.000 2.440 264 S HA 0.241 4.711 4.470 0.000 0.000 0.238 264 S C 1.447 176.209 174.600 0.270 0.000 1.010 264 S CA 0.691 59.020 58.200 0.214 0.000 0.972 264 S CB -0.755 62.528 63.200 0.138 0.000 0.774 264 S HN 2.369 nan 8.310 nan 0.000 0.501 265 G N -0.117 108.817 108.800 0.223 0.000 2.716 265 G HA2 -0.027 3.933 3.960 0.000 0.000 0.686 265 G HA3 -0.027 3.933 3.960 0.000 0.000 0.686 265 G C -0.616 174.268 174.900 -0.027 0.000 1.337 265 G CA -0.497 44.573 45.100 -0.050 0.000 0.829 265 G HN 0.414 nan 8.290 nan 0.000 0.599 266 T N 2.522 117.073 114.554 -0.004 0.000 2.792 266 T HA 0.505 4.855 4.350 0.000 0.000 0.280 266 T C 0.389 175.125 174.700 0.059 0.000 0.990 266 T CA -0.563 61.583 62.100 0.077 0.000 0.960 266 T CB 1.518 70.486 68.868 0.167 0.000 0.939 266 T HN 0.682 nan 8.240 nan 0.000 0.439 267 K N 3.605 124.028 120.400 0.040 0.000 2.258 267 K HA 0.403 4.723 4.320 0.000 0.000 0.284 267 K C -1.078 175.579 176.600 0.095 0.000 1.051 267 K CA -0.650 55.659 56.287 0.037 0.000 0.923 267 K CB 0.542 33.055 32.500 0.021 0.000 1.046 267 K HN 0.345 nan 8.250 nan 0.000 0.474 268 L N 4.215 125.523 121.223 0.141 0.000 2.333 268 L HA 0.383 4.723 4.340 0.000 0.000 0.280 268 L C -1.200 175.735 176.870 0.109 0.000 1.004 268 L CA 0.027 54.964 54.840 0.162 0.000 0.820 268 L CB 1.576 43.819 42.059 0.307 0.000 1.247 268 L HN 0.669 nan 8.230 nan 0.000 0.416 269 E N 4.809 125.051 120.200 0.069 0.000 2.234 269 E HA 0.462 4.812 4.350 0.000 0.000 0.266 269 E C -1.234 175.380 176.600 0.022 0.000 0.877 269 E CA -0.790 55.634 56.400 0.039 0.000 0.758 269 E CB 2.361 32.076 29.700 0.024 0.000 1.170 269 E HN 0.413 nan 8.360 nan 0.000 0.415 270 I N 2.720 123.291 120.570 0.002 0.000 2.488 270 I HA 0.269 4.439 4.170 0.000 0.000 0.299 270 I C 0.293 176.363 176.117 -0.078 0.000 0.984 270 I CA -0.177 61.107 61.300 -0.027 0.000 1.250 270 I CB 0.792 38.773 38.000 -0.032 0.000 1.389 270 I HN 0.309 nan 8.210 nan 0.000 0.488 271 K N 3.360 123.709 120.400 -0.085 0.000 2.349 271 K HA 0.544 4.864 4.320 0.000 0.000 0.243 271 K C -0.790 175.703 176.600 -0.179 0.000 1.058 271 K CA -1.080 55.128 56.287 -0.132 0.000 0.871 271 K CB 1.104 33.585 32.500 -0.031 0.000 1.337 271 K HN 0.394 nan 8.250 nan 0.000 0.469 272 H N 1.023 120.056 119.070 -0.061 0.000 2.607 272 H HA 0.102 4.658 4.556 0.000 0.000 0.367 272 H C 0.127 175.422 175.328 -0.054 0.000 1.181 272 H CA 0.210 56.179 56.048 -0.132 0.000 1.402 272 H CB 0.473 30.181 29.762 -0.091 0.000 1.474 272 H HN 0.475 nan 8.280 nan 0.000 0.596 273 H N 0.174 119.314 119.070 0.117 0.000 2.871 273 H HA -0.021 4.535 4.556 0.000 0.000 0.377 273 H C 0.419 175.800 175.328 0.089 0.000 1.307 273 H CA 0.623 56.685 56.048 0.023 0.000 1.449 273 H CB 0.326 30.015 29.762 -0.122 0.000 1.452 273 H HN 0.681 nan 8.280 nan 0.000 0.619 274 H N 0.000 119.174 119.070 0.173 0.000 2.539 274 H HA 0.000 4.556 4.556 0.000 0.000 0.296 274 H CA 0.000 56.101 56.048 0.089 0.000 1.023 274 H CB 0.000 29.804 29.762 0.070 0.000 1.292 274 H HN 0.000 nan 8.280 nan 0.000 0.496