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 3hhj_1_B DATA FIRST_RESID 27 DATA SEQUENCE SLLIVVACAL LDQDNRVLLT QRPEGKSLAG LWEFPGGKVE QGETPEASLI DATA SEQUENCE RELEEELGVH VQADNLFPLT FASHGYETFH LLMPLYFCSH YKGVAQGREG DATA SEQUENCE QNLKWIFIND LDKYPMPEAD KPLVQVLKNF F 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 27 S HA 0.000 nan 4.470 nan 0.000 0.327 27 S C 0.000 174.718 174.600 0.196 0.000 1.055 27 S CA 0.000 58.279 58.200 0.132 0.000 1.107 27 S CB 0.000 63.251 63.200 0.084 0.000 0.593 28 L N 2.014 123.333 121.223 0.160 0.000 2.294 28 L HA 0.771 5.112 4.340 0.000 0.000 0.283 28 L C -1.135 175.844 176.870 0.181 0.000 1.015 28 L CA -0.775 54.180 54.840 0.193 0.000 0.831 28 L CB 1.011 43.147 42.059 0.130 0.000 1.217 28 L HN 0.737 nan 8.230 nan 0.000 0.420 29 L N 6.634 128.009 121.223 0.254 0.000 2.264 29 L HA 0.537 4.877 4.340 0.000 0.000 0.289 29 L C -0.820 176.157 176.870 0.179 0.000 1.044 29 L CA -0.019 54.938 54.840 0.194 0.000 0.807 29 L CB 0.753 42.945 42.059 0.221 0.000 1.192 29 L HN 0.388 nan 8.230 nan 0.000 0.425 30 I N 6.954 127.596 120.570 0.119 0.000 2.312 30 I HA 0.364 4.534 4.170 0.000 0.000 0.290 30 I C -0.310 175.866 176.117 0.099 0.000 1.008 30 I CA -0.441 60.923 61.300 0.106 0.000 1.226 30 I CB 1.115 39.160 38.000 0.075 0.000 1.371 30 I HN 0.273 nan 8.210 nan 0.000 0.468 31 V N 6.932 126.916 119.914 0.118 0.000 2.588 31 V HA 0.467 4.587 4.120 0.000 0.000 0.304 31 V C 0.009 176.178 176.094 0.126 0.000 1.042 31 V CA -0.843 61.525 62.300 0.113 0.000 0.877 31 V CB 2.602 34.503 31.823 0.130 0.000 0.996 31 V HN 0.524 nan 8.190 nan 0.000 0.425 32 V N 2.017 122.006 119.914 0.125 0.000 2.532 32 V HA 1.039 5.159 4.120 0.000 0.000 0.295 32 V C 0.097 176.284 176.094 0.154 0.000 1.041 32 V CA -0.421 61.985 62.300 0.176 0.000 0.926 32 V CB 1.248 33.198 31.823 0.212 0.000 0.992 32 V HN 1.140 nan 8.190 nan 0.000 0.457 33 A N 2.884 125.815 122.820 0.184 0.000 2.527 33 A HA 0.862 5.182 4.320 0.000 0.000 0.293 33 A C -0.850 176.834 177.584 0.167 0.000 1.117 33 A CA -0.452 51.674 52.037 0.148 0.000 0.723 33 A CB 1.965 21.045 19.000 0.134 0.000 1.313 33 A HN 1.468 nan 8.150 nan 0.000 0.411 34 C N 0.922 120.306 119.300 0.139 0.000 2.482 34 C HA 0.769 5.229 4.460 0.000 0.000 0.317 34 C C 0.342 175.438 174.990 0.176 0.000 1.197 34 C CA 0.143 59.247 59.018 0.144 0.000 1.432 34 C CB 0.484 28.270 27.740 0.077 0.000 2.062 34 C HN 1.371 nan 8.230 nan 0.000 0.471 35 A N 6.711 129.640 122.820 0.183 0.000 2.506 35 A HA 0.563 4.883 4.320 0.000 0.000 0.320 35 A C -0.321 177.410 177.584 0.244 0.000 1.424 35 A CA -0.189 52.002 52.037 0.257 0.000 1.044 35 A CB -0.111 19.018 19.000 0.216 0.000 1.140 35 A HN 0.903 nan 8.150 nan 0.000 0.538 36 L N 2.917 124.232 121.223 0.152 0.000 2.367 36 L HA 0.299 4.640 4.340 0.000 0.000 0.275 36 L C -0.350 176.739 176.870 0.364 0.000 1.129 36 L CA 0.002 54.947 54.840 0.175 0.000 0.839 36 L CB 0.798 42.834 42.059 -0.038 0.000 1.133 36 L HN 0.551 nan 8.230 nan 0.000 0.453 37 L N 3.150 124.632 121.223 0.432 0.000 2.322 37 L HA 0.374 4.714 4.340 0.000 0.000 0.281 37 L C -0.135 176.918 176.870 0.305 0.000 1.014 37 L CA -0.865 54.184 54.840 0.348 0.000 0.815 37 L CB 1.659 43.840 42.059 0.204 0.000 1.247 37 L HN 0.602 nan 8.230 nan 0.000 0.421 38 D N 1.022 121.464 120.400 0.070 0.000 2.466 38 D HA 0.030 4.670 4.640 0.000 0.000 0.262 38 D C 0.902 177.129 176.300 -0.120 0.000 1.177 38 D CA -0.597 53.267 54.000 -0.226 0.000 1.035 38 D CB 0.547 40.901 40.800 -0.742 0.000 1.105 38 D HN 0.647 nan 8.370 nan 0.000 0.551 39 Q N -0.709 119.000 119.800 -0.153 0.000 2.268 39 Q HA -0.232 4.109 4.340 0.000 0.000 0.210 39 Q C 0.084 176.066 176.000 -0.031 0.000 0.988 39 Q CA 1.892 57.653 55.803 -0.071 0.000 0.883 39 Q CB -0.276 28.413 28.738 -0.082 0.000 0.911 39 Q HN 0.440 nan 8.270 nan 0.000 0.430 40 D N -0.166 120.192 120.400 -0.069 0.000 2.363 40 D HA 0.065 4.705 4.640 0.000 0.000 0.214 40 D C -0.267 176.068 176.300 0.059 0.000 1.093 40 D CA 0.013 54.025 54.000 0.020 0.000 0.837 40 D CB 0.222 41.026 40.800 0.006 0.000 0.948 40 D HN 0.275 nan 8.370 nan 0.000 0.507 41 N N 1.003 119.696 118.700 -0.010 0.000 2.782 41 N HA -0.175 4.565 4.740 0.000 0.000 0.251 41 N C -0.348 175.113 175.510 -0.080 0.000 1.101 41 N CA 0.443 53.471 53.050 -0.035 0.000 0.764 41 N CB -1.021 37.469 38.487 0.005 0.000 1.122 41 N HN 0.321 nan 8.380 nan 0.000 0.561 42 R N -0.282 120.096 120.500 -0.203 0.000 2.694 42 R HA 0.394 4.734 4.340 0.000 0.000 0.268 42 R C 0.076 176.463 176.300 0.145 0.000 1.061 42 R CA -0.119 55.871 56.100 -0.184 0.000 1.133 42 R CB 0.845 30.971 30.300 -0.291 0.000 1.020 42 R HN -0.089 nan 8.270 nan 0.000 0.475 43 V N 3.561 123.541 119.914 0.111 0.000 2.581 43 V HA 0.214 4.334 4.120 0.000 0.000 0.303 43 V C -0.442 175.573 176.094 -0.132 0.000 1.041 43 V CA -0.923 61.435 62.300 0.096 0.000 0.907 43 V CB 1.769 33.634 31.823 0.070 0.000 0.994 43 V HN 0.463 nan 8.190 nan 0.000 0.442 44 L N 5.906 126.848 121.223 -0.467 0.000 2.290 44 L HA 0.513 4.853 4.340 0.000 0.000 0.284 44 L C -0.579 175.986 176.870 -0.508 0.000 1.078 44 L CA 0.634 54.895 54.840 -0.966 0.000 0.815 44 L CB 0.345 41.490 42.059 -1.523 0.000 1.162 44 L HN 0.503 nan 8.230 nan 0.000 0.435 45 L N 3.997 124.941 121.223 -0.465 0.000 2.322 45 L HA 0.721 5.061 4.340 0.000 0.000 0.269 45 L C -0.037 176.825 176.870 -0.014 0.000 1.012 45 L CA -0.743 53.943 54.840 -0.258 0.000 0.815 45 L CB 2.191 44.100 42.059 -0.251 0.000 1.295 45 L HN 0.702 nan 8.230 nan 0.000 0.438 46 T N -1.340 113.248 114.554 0.056 0.000 2.893 46 T HA 0.442 4.792 4.350 0.000 0.000 0.291 46 T C -0.855 173.730 174.700 -0.191 0.000 1.028 46 T CA -0.802 61.306 62.100 0.014 0.000 0.995 46 T CB 2.241 71.058 68.868 -0.085 0.000 1.051 46 T HN 0.605 nan 8.240 nan 0.000 0.470 47 Q N 1.706 121.187 119.800 -0.532 0.000 2.327 47 Q HA 0.384 4.724 4.340 0.000 0.000 0.270 47 Q C -0.540 175.195 176.000 -0.441 0.000 1.022 47 Q CA -0.761 54.567 55.803 -0.792 0.000 0.773 47 Q CB 1.235 29.008 28.738 -1.609 0.000 1.251 47 Q HN 0.628 nan 8.270 nan 0.000 0.457 48 R N 3.832 124.148 120.500 -0.308 0.000 2.640 48 R HA 0.113 4.453 4.340 0.000 0.000 0.270 48 R C -2.015 174.167 176.300 -0.196 0.000 1.024 48 R CA -0.945 55.034 56.100 -0.203 0.000 1.085 48 R CB -0.112 30.096 30.300 -0.154 0.000 0.963 48 R HN 0.498 nan 8.270 nan 0.000 0.426 49 P HA -0.082 nan 4.420 nan 0.000 0.269 49 P C -0.119 177.115 177.300 -0.109 0.000 1.209 49 P CA 0.150 63.178 63.100 -0.119 0.000 0.776 49 P CB 0.556 32.205 31.700 -0.084 0.000 0.876 50 E N 2.210 122.351 120.200 -0.098 0.000 2.150 50 E HA -0.120 4.230 4.350 0.000 0.000 0.193 50 E C 1.438 178.002 176.600 -0.060 0.000 0.985 50 E CA 0.662 57.015 56.400 -0.079 0.000 0.814 50 E CB -0.844 28.817 29.700 -0.065 0.000 0.752 50 E HN 0.569 nan 8.360 nan 0.000 0.466 51 G N 2.725 111.493 108.800 -0.053 0.000 2.672 51 G HA2 -0.408 3.552 3.960 0.000 0.000 0.332 51 G HA3 -0.408 3.552 3.960 0.000 0.000 0.332 51 G C 0.563 175.443 174.900 -0.034 0.000 1.213 51 G CA 0.933 46.008 45.100 -0.042 0.000 0.980 51 G HN 0.338 nan 8.290 nan 0.000 0.548 52 K N 0.923 121.304 120.400 -0.032 0.000 2.570 52 K HA 0.544 4.864 4.320 0.000 0.000 0.210 52 K C 0.494 177.079 176.600 -0.026 0.000 1.048 52 K CA 0.597 56.869 56.287 -0.026 0.000 1.167 52 K CB 0.896 33.382 32.500 -0.023 0.000 0.892 52 K HN 0.340 nan 8.250 nan 0.000 0.480 53 S N -0.471 115.210 115.700 -0.031 0.000 3.070 53 S HA 0.646 5.116 4.470 0.000 0.000 0.320 53 S C -1.313 173.267 174.600 -0.033 0.000 1.215 53 S CA -0.528 57.654 58.200 -0.031 0.000 0.956 53 S CB 0.351 63.529 63.200 -0.038 0.000 1.337 53 S HN 0.149 nan 8.310 nan 0.000 0.639 54 L N 0.778 121.979 121.223 -0.037 0.000 2.399 54 L HA 0.974 5.314 4.340 0.000 0.000 0.265 54 L C 0.636 177.469 176.870 -0.062 0.000 1.089 54 L CA -0.454 54.363 54.840 -0.039 0.000 0.802 54 L CB -0.791 41.251 42.059 -0.029 0.000 1.180 54 L HN 1.064 nan 8.230 nan 0.000 0.454 55 A N 1.154 123.931 122.820 -0.072 0.000 2.425 55 A HA 0.607 4.927 4.320 0.000 0.000 0.249 55 A C 1.100 178.591 177.584 -0.154 0.000 1.084 55 A CA 0.376 52.338 52.037 -0.125 0.000 0.781 55 A CB -0.398 18.522 19.000 -0.134 0.000 1.019 55 A HN 2.273 nan 8.150 nan 0.000 0.490 56 G N 0.467 109.142 108.800 -0.208 0.000 2.447 56 G HA2 0.427 4.387 3.960 0.000 0.000 0.269 56 G HA3 0.427 4.387 3.960 0.000 0.000 0.269 56 G C 0.136 174.877 174.900 -0.266 0.000 1.455 56 G CA -0.672 44.306 45.100 -0.205 0.000 1.061 56 G HN 0.739 nan 8.290 nan 0.000 0.545 57 L N -1.384 119.705 121.223 -0.224 0.000 2.375 57 L HA 0.373 4.713 4.340 0.000 0.000 0.268 57 L C -0.653 176.048 176.870 -0.281 0.000 1.058 57 L CA -0.728 54.011 54.840 -0.170 0.000 0.803 57 L CB 1.518 43.548 42.059 -0.047 0.000 1.212 57 L HN 0.502 nan 8.230 nan 0.000 0.451 58 W N 1.562 122.826 121.300 -0.059 0.000 2.316 58 W HA 0.376 5.036 4.660 0.000 0.000 0.311 58 W C 0.203 176.618 176.519 -0.173 0.000 1.217 58 W CA -0.105 57.164 57.345 -0.128 0.000 1.199 58 W CB 0.781 30.155 29.460 -0.145 0.000 1.202 58 W HN 0.403 nan 8.180 nan 0.000 0.528 59 E N 1.490 121.690 120.200 -0.001 0.000 2.433 59 E HA 0.468 4.818 4.350 0.000 0.000 0.278 59 E C -1.429 175.064 176.600 -0.178 0.000 0.976 59 E CA -1.114 55.228 56.400 -0.096 0.000 0.793 59 E CB 1.152 30.851 29.700 -0.003 0.000 1.311 59 E HN 0.132 nan 8.360 nan 0.000 0.460 60 F N 1.706 121.673 119.950 0.028 0.000 2.484 60 F HA 0.244 4.771 4.527 0.000 0.000 0.360 60 F C -1.667 174.129 175.800 -0.006 0.000 1.101 60 F CA -1.508 56.495 58.000 0.006 0.000 1.251 60 F CB 0.240 39.259 39.000 0.032 0.000 1.132 60 F HN 0.217 nan 8.300 nan 0.000 0.570 61 P HA 0.420 nan 4.420 nan 0.000 0.271 61 P C -0.031 177.316 177.300 0.079 0.000 1.218 61 P CA -0.043 63.086 63.100 0.049 0.000 0.780 61 P CB 1.370 33.056 31.700 -0.023 0.000 0.901 62 G N -0.259 108.570 108.800 0.048 0.000 2.323 62 G HA2 0.569 4.529 3.960 0.000 0.000 0.291 62 G HA3 0.569 4.529 3.960 0.000 0.000 0.291 62 G C -1.241 173.680 174.900 0.035 0.000 1.278 62 G CA 0.021 45.152 45.100 0.052 0.000 0.860 62 G HN 0.768 nan 8.290 nan 0.000 0.504 63 G N -1.119 107.705 108.800 0.041 0.000 2.495 63 G HA2 0.571 4.532 3.960 0.000 0.000 0.294 63 G HA3 0.571 4.532 3.960 0.000 0.000 0.294 63 G C -1.263 173.659 174.900 0.036 0.000 1.397 63 G CA -0.443 44.674 45.100 0.027 0.000 0.790 63 G HN 0.613 nan 8.290 nan 0.000 0.486 64 K N 0.085 120.499 120.400 0.023 0.000 2.401 64 K HA 0.399 4.719 4.320 0.000 0.000 0.278 64 K C 0.436 177.051 176.600 0.024 0.000 1.018 64 K CA -0.337 55.966 56.287 0.026 0.000 0.981 64 K CB 0.636 33.140 32.500 0.007 0.000 0.933 64 K HN 0.262 nan 8.250 nan 0.000 0.477 65 V N 4.704 124.639 119.914 0.036 0.000 2.585 65 V HA 0.022 4.142 4.120 0.000 0.000 0.296 65 V C 0.438 176.541 176.094 0.016 0.000 1.035 65 V CA 0.086 62.403 62.300 0.028 0.000 1.084 65 V CB 0.849 32.695 31.823 0.039 0.000 0.953 65 V HN 0.759 nan 8.190 nan 0.000 0.483 66 E N 2.401 122.605 120.200 0.007 0.000 2.227 66 E HA 0.480 4.830 4.350 0.000 0.000 0.268 66 E C 0.382 176.984 176.600 0.003 0.000 0.990 66 E CA -0.393 56.008 56.400 0.002 0.000 0.856 66 E CB 1.227 30.925 29.700 -0.003 0.000 1.159 66 E HN 0.771 nan 8.360 nan 0.000 0.401 67 Q N -0.163 119.638 119.800 0.002 0.000 2.300 67 Q HA 0.395 4.735 4.340 0.000 0.000 0.280 67 Q C 1.060 177.060 176.000 -0.001 0.000 1.033 67 Q CA 0.380 56.184 55.803 0.002 0.000 0.903 67 Q CB -0.206 28.532 28.738 0.001 0.000 1.195 67 Q HN 0.837 nan 8.270 nan 0.000 0.386 68 G N 1.048 109.848 108.800 -0.000 0.000 2.157 68 G HA2 -0.178 3.782 3.960 0.000 0.000 0.248 68 G HA3 -0.178 3.782 3.960 0.000 0.000 0.248 68 G C 0.008 174.906 174.900 -0.004 0.000 0.979 68 G CA 0.321 45.419 45.100 -0.002 0.000 0.650 68 G HN 0.809 nan 8.290 nan 0.000 0.529 69 E N 0.705 120.903 120.200 -0.003 0.000 2.248 69 E HA 0.505 4.855 4.350 0.000 0.000 0.267 69 E C 0.577 177.175 176.600 -0.004 0.000 0.877 69 E CA -0.279 56.117 56.400 -0.007 0.000 0.759 69 E CB 1.588 31.282 29.700 -0.010 0.000 1.182 69 E HN 0.356 nan 8.360 nan 0.000 0.418 70 T N -0.628 113.922 114.554 -0.007 0.000 2.795 70 T HA 0.058 4.409 4.350 0.000 0.000 0.314 70 T C -1.855 172.845 174.700 0.000 0.000 1.069 70 T CA -1.157 60.942 62.100 -0.001 0.000 1.071 70 T CB 0.499 69.362 68.868 -0.008 0.000 0.988 70 T HN 0.135 nan 8.240 nan 0.000 0.543 71 P HA -0.047 nan 4.420 nan 0.000 0.218 71 P C 1.251 178.529 177.300 -0.037 0.000 1.148 71 P CA 0.972 64.103 63.100 0.052 0.000 0.822 71 P CB 0.049 31.838 31.700 0.148 0.000 0.784 72 E N -0.226 119.917 120.200 -0.094 0.000 2.047 72 E HA -0.097 4.253 4.350 0.000 0.000 0.191 72 E C 2.184 178.673 176.600 -0.185 0.000 0.987 72 E CA 1.441 57.684 56.400 -0.260 0.000 0.799 72 E CB -1.319 28.248 29.700 -0.222 0.000 0.752 72 E HN 0.107 nan 8.360 nan 0.000 0.449 73 A N 0.584 123.343 122.820 -0.102 0.000 1.908 73 A HA -0.232 4.088 4.320 0.000 0.000 0.218 73 A C 2.347 179.891 177.584 -0.066 0.000 1.181 73 A CA 2.012 54.005 52.037 -0.073 0.000 0.627 73 A CB -0.766 18.208 19.000 -0.043 0.000 0.818 73 A HN 0.207 nan 8.150 nan 0.000 0.445 74 S N -0.555 115.113 115.700 -0.055 0.000 2.356 74 S HA -0.150 4.320 4.470 0.000 0.000 0.223 74 S C 1.873 176.438 174.600 -0.058 0.000 1.032 74 S CA 1.457 59.633 58.200 -0.040 0.000 1.005 74 S CB -0.479 62.712 63.200 -0.015 0.000 0.867 74 S HN 0.475 nan 8.310 nan 0.000 0.449 75 L N 1.958 123.125 121.223 -0.095 0.000 2.012 75 L HA -0.026 4.314 4.340 0.000 0.000 0.210 75 L C 1.942 178.739 176.870 -0.121 0.000 1.073 75 L CA 1.568 56.337 54.840 -0.118 0.000 0.748 75 L CB -0.711 41.213 42.059 -0.224 0.000 0.891 75 L HN 0.305 nan 8.230 nan 0.000 0.431 76 I N -0.882 119.609 120.570 -0.133 0.000 2.179 76 I HA -0.320 3.850 4.170 0.000 0.000 0.242 76 I C 2.737 178.807 176.117 -0.078 0.000 1.088 76 I CA 1.483 62.720 61.300 -0.105 0.000 1.357 76 I CB -0.367 37.579 38.000 -0.091 0.000 1.051 76 I HN 0.320 nan 8.210 nan 0.000 0.409 77 R N 0.980 121.443 120.500 -0.062 0.000 2.080 77 R HA -0.207 4.133 4.340 0.000 0.000 0.236 77 R C 2.242 178.507 176.300 -0.058 0.000 1.137 77 R CA 1.667 57.738 56.100 -0.048 0.000 0.943 77 R CB -0.142 30.137 30.300 -0.034 0.000 0.846 77 R HN 0.267 nan 8.270 nan 0.000 0.431 78 E N 0.807 120.973 120.200 -0.056 0.000 2.085 78 E HA -0.217 4.133 4.350 0.000 0.000 0.194 78 E C 2.136 178.693 176.600 -0.072 0.000 0.994 78 E CA 1.313 57.681 56.400 -0.053 0.000 0.801 78 E CB -0.262 29.416 29.700 -0.038 0.000 0.743 78 E HN 0.452 nan 8.360 nan 0.000 0.453 79 L N 1.002 122.171 121.223 -0.090 0.000 2.131 79 L HA -0.166 4.174 4.340 0.000 0.000 0.210 79 L C 2.673 179.456 176.870 -0.145 0.000 1.092 79 L CA 1.098 55.867 54.840 -0.118 0.000 0.759 79 L CB -0.381 41.596 42.059 -0.136 0.000 0.903 79 L HN 0.106 nan 8.230 nan 0.000 0.435 80 E N 0.824 120.931 120.200 -0.155 0.000 2.046 80 E HA -0.201 4.149 4.350 0.000 0.000 0.190 80 E C 1.875 178.399 176.600 -0.128 0.000 0.982 80 E CA 1.259 57.534 56.400 -0.208 0.000 0.800 80 E CB 0.120 29.692 29.700 -0.213 0.000 0.756 80 E HN 0.530 nan 8.360 nan 0.000 0.449 81 E N 0.343 120.492 120.200 -0.085 0.000 2.077 81 E HA -0.174 4.176 4.350 0.000 0.000 0.193 81 E C 2.101 178.666 176.600 -0.059 0.000 0.989 81 E CA 1.291 57.656 56.400 -0.058 0.000 0.800 81 E CB 0.001 29.674 29.700 -0.045 0.000 0.746 81 E HN 0.367 nan 8.360 nan 0.000 0.452 82 E N -0.239 119.921 120.200 -0.067 0.000 2.190 82 E HA -0.003 4.347 4.350 0.000 0.000 0.191 82 E C 1.581 178.141 176.600 -0.067 0.000 0.978 82 E CA 0.586 56.949 56.400 -0.063 0.000 0.839 82 E CB 0.391 30.054 29.700 -0.063 0.000 0.787 82 E HN 0.210 nan 8.360 nan 0.000 0.473 83 L N -1.446 119.728 121.223 -0.082 0.000 3.039 83 L HA 0.331 4.671 4.340 0.000 0.000 0.269 83 L C 1.057 177.890 176.870 -0.061 0.000 1.169 83 L CA 0.083 54.880 54.840 -0.072 0.000 0.986 83 L CB 1.047 43.048 42.059 -0.096 0.000 1.377 83 L HN 0.140 nan 8.230 nan 0.000 0.575 84 G N 1.985 110.726 108.800 -0.099 0.000 2.198 84 G HA2 -0.248 3.712 3.960 0.000 0.000 0.260 84 G HA3 -0.248 3.712 3.960 0.000 0.000 0.260 84 G C 0.198 174.996 174.900 -0.171 0.000 1.025 84 G CA 0.447 45.476 45.100 -0.119 0.000 0.769 84 G HN 0.300 nan 8.290 nan 0.000 0.507 85 V N -2.649 117.142 119.914 -0.206 0.000 2.713 85 V HA 0.834 4.954 4.120 0.000 0.000 0.307 85 V C 0.129 176.028 176.094 -0.324 0.000 1.052 85 V CA -1.440 60.782 62.300 -0.129 0.000 0.967 85 V CB 1.680 33.466 31.823 -0.061 0.000 1.019 85 V HN 0.326 nan 8.190 nan 0.000 0.459 86 H N 2.469 121.594 119.070 0.092 0.000 2.589 86 H HA 0.631 5.187 4.556 0.000 0.000 0.335 86 H C -1.100 174.277 175.328 0.082 0.000 1.019 86 H CA -0.448 55.634 56.048 0.057 0.000 1.213 86 H CB 2.044 31.832 29.762 0.044 0.000 1.472 86 H HN 0.614 nan 8.280 nan 0.000 0.508 87 V N 4.145 124.129 119.914 0.117 0.000 2.459 87 V HA 0.133 4.254 4.120 0.000 0.000 0.295 87 V C 0.194 176.317 176.094 0.048 0.000 1.029 87 V CA -0.826 61.525 62.300 0.085 0.000 0.874 87 V CB 1.989 33.809 31.823 -0.005 0.000 0.985 87 V HN 0.714 nan 8.190 nan 0.000 0.438 88 Q N 2.248 122.080 119.800 0.054 0.000 2.293 88 Q HA 0.436 4.776 4.340 0.000 0.000 0.251 88 Q C 1.292 177.252 176.000 -0.066 0.000 0.930 88 Q CA 0.123 55.930 55.803 0.007 0.000 0.893 88 Q CB 1.484 30.240 28.738 0.030 0.000 1.215 88 Q HN 0.898 nan 8.270 nan 0.000 0.425 89 A N 2.774 125.542 122.820 -0.086 0.000 1.940 89 A HA -0.239 4.081 4.320 0.000 0.000 0.219 89 A C 1.257 178.720 177.584 -0.202 0.000 1.176 89 A CA 1.856 53.807 52.037 -0.144 0.000 0.631 89 A CB -0.298 18.637 19.000 -0.109 0.000 0.814 89 A HN 0.793 nan 8.150 nan 0.000 0.446 90 D N 0.134 120.444 120.400 -0.151 0.000 2.265 90 D HA -0.098 4.542 4.640 0.000 0.000 0.208 90 D C 0.882 176.979 176.300 -0.338 0.000 0.977 90 D CA 0.907 54.802 54.000 -0.175 0.000 0.871 90 D CB -0.190 40.570 40.800 -0.066 0.000 0.925 90 D HN 0.409 nan 8.370 nan 0.000 0.485 91 N N -0.109 118.404 118.700 -0.312 0.000 2.230 91 N HA 0.049 4.789 4.740 0.000 0.000 0.202 91 N C -0.304 174.869 175.510 -0.561 0.000 1.119 91 N CA -0.166 52.695 53.050 -0.316 0.000 0.851 91 N CB 0.919 39.427 38.487 0.035 0.000 0.990 91 N HN 0.126 nan 8.380 nan 0.000 0.497 92 L N 1.061 121.844 121.223 -0.734 0.000 2.287 92 L HA 0.490 4.830 4.340 0.000 0.000 0.287 92 L C -1.373 175.066 176.870 -0.718 0.000 1.022 92 L CA -0.508 53.996 54.840 -0.559 0.000 0.814 92 L CB 0.358 42.178 42.059 -0.397 0.000 1.217 92 L HN -0.165 nan 8.230 nan 0.000 0.420 93 F N 5.823 125.639 119.950 -0.223 0.000 2.493 93 F HA 0.549 5.076 4.527 0.000 0.000 0.329 93 F C -1.995 173.825 175.800 0.033 0.000 1.126 93 F CA -2.440 55.419 58.000 -0.235 0.000 0.937 93 F CB 1.161 39.706 39.000 -0.757 0.000 1.146 93 F HN 0.407 nan 8.300 nan 0.000 0.442 94 P HA -0.015 nan 4.420 nan 0.000 0.262 94 P C 0.027 177.431 177.300 0.174 0.000 1.182 94 P CA 0.311 63.391 63.100 -0.033 0.000 0.761 94 P CB 0.932 32.617 31.700 -0.026 0.000 0.795 95 L N 3.002 124.301 121.223 0.127 0.000 2.614 95 L HA 0.427 4.767 4.340 0.000 0.000 0.185 95 L C 0.651 177.568 176.870 0.078 0.000 1.098 95 L CA 1.493 56.458 54.840 0.208 0.000 0.852 95 L CB 0.127 42.373 42.059 0.312 0.000 1.213 95 L HN 0.424 nan 8.230 nan 0.000 0.491 96 T N -1.798 112.774 114.554 0.030 0.000 2.648 96 T HA 0.499 4.850 4.350 0.000 0.000 0.304 96 T C -1.941 172.807 174.700 0.080 0.000 1.312 96 T CA -0.065 62.046 62.100 0.019 0.000 1.023 96 T CB 0.776 69.597 68.868 -0.078 0.000 1.612 96 T HN 0.125 nan 8.240 nan 0.000 0.487 97 F N -0.092 119.824 119.950 -0.056 0.000 2.626 97 F HA 0.949 5.476 4.527 0.000 0.000 0.311 97 F C -0.746 175.041 175.800 -0.021 0.000 1.088 97 F CA -1.323 56.648 58.000 -0.048 0.000 0.949 97 F CB 1.075 40.054 39.000 -0.035 0.000 1.322 97 F HN 0.706 nan 8.300 nan 0.000 0.461 98 A N 1.189 124.079 122.820 0.117 0.000 2.340 98 A HA 0.774 5.094 4.320 0.000 0.000 0.331 98 A C -0.882 176.830 177.584 0.212 0.000 1.140 98 A CA -0.580 51.486 52.037 0.049 0.000 0.801 98 A CB 1.333 20.349 19.000 0.027 0.000 1.234 98 A HN 1.072 nan 8.150 nan 0.000 0.469 99 S N 0.518 116.312 115.700 0.156 0.000 2.672 99 S HA 0.590 5.060 4.470 0.000 0.000 0.291 99 S C -1.441 173.163 174.600 0.007 0.000 1.145 99 S CA -0.399 57.915 58.200 0.189 0.000 1.013 99 S CB 0.560 63.989 63.200 0.381 0.000 1.017 99 S HN 0.984 nan 8.310 nan 0.000 0.487 100 H N 2.046 120.826 119.070 -0.483 0.000 2.877 100 H HA 0.547 5.103 4.556 0.000 0.000 0.347 100 H C 0.072 174.812 175.328 -0.980 0.000 1.042 100 H CA 0.002 55.682 56.048 -0.614 0.000 1.276 100 H CB 1.508 30.891 29.762 -0.631 0.000 1.681 100 H HN 0.791 nan 8.280 nan 0.000 0.521 101 G N 3.990 112.190 108.800 -0.999 0.000 2.351 101 G HA2 0.292 4.252 3.960 0.000 0.000 0.287 101 G HA3 0.292 4.252 3.960 0.000 0.000 0.287 101 G C -1.118 173.341 174.900 -0.734 0.000 1.159 101 G CA -0.050 44.670 45.100 -0.633 0.000 0.929 101 G HN 0.354 nan 8.290 nan 0.000 0.435 102 Y N 0.488 120.472 120.300 -0.527 0.000 2.458 102 Y HA 0.236 4.786 4.550 0.000 0.000 0.322 102 Y C 1.805 177.546 175.900 -0.264 0.000 1.259 102 Y CA -1.100 56.748 58.100 -0.419 0.000 1.302 102 Y CB 1.164 39.199 38.460 -0.708 0.000 1.314 102 Y HN 0.680 nan 8.280 nan 0.000 0.509 103 E N -0.051 120.204 120.200 0.092 0.000 2.086 103 E HA -0.202 4.148 4.350 0.000 0.000 0.200 103 E C 0.704 177.365 176.600 0.102 0.000 1.012 103 E CA 2.306 58.754 56.400 0.080 0.000 0.812 103 E CB -0.071 29.685 29.700 0.092 0.000 0.743 103 E HN 0.655 nan 8.360 nan 0.000 0.453 104 T N -0.444 114.227 114.554 0.194 0.000 3.044 104 T HA 0.173 4.524 4.350 0.000 0.000 0.260 104 T C -0.209 174.705 174.700 0.357 0.000 1.019 104 T CA -0.173 62.072 62.100 0.241 0.000 0.921 104 T CB 0.158 69.162 68.868 0.227 0.000 1.053 104 T HN 0.162 nan 8.240 nan 0.000 0.533 105 F N -0.379 119.649 119.950 0.129 0.000 2.686 105 F HA 0.747 5.274 4.527 0.000 0.000 0.311 105 F C -1.098 174.804 175.800 0.171 0.000 1.128 105 F CA -1.709 56.376 58.000 0.142 0.000 0.946 105 F CB 1.081 40.158 39.000 0.129 0.000 1.336 105 F HN -0.132 nan 8.300 nan 0.000 0.457 106 H N 1.635 120.754 119.070 0.082 0.000 2.457 106 H HA 0.666 5.222 4.556 0.000 0.000 0.335 106 H C -1.564 173.842 175.328 0.130 0.000 1.115 106 H CA -0.778 55.249 56.048 -0.034 0.000 1.219 106 H CB 1.843 31.601 29.762 -0.006 0.000 1.471 106 H HN 0.838 nan 8.280 nan 0.000 0.491 107 L N 5.679 126.730 121.223 -0.287 0.000 2.296 107 L HA 0.382 4.722 4.340 0.000 0.000 0.286 107 L C -1.758 175.147 176.870 0.058 0.000 1.023 107 L CA -0.816 54.057 54.840 0.056 0.000 0.812 107 L CB 1.035 43.175 42.059 0.135 0.000 1.223 107 L HN 0.609 nan 8.230 nan 0.000 0.421 108 L N 6.646 127.981 121.223 0.186 0.000 2.298 108 L HA 0.616 4.956 4.340 0.000 0.000 0.284 108 L C -0.858 176.110 176.870 0.163 0.000 1.013 108 L CA -0.178 54.774 54.840 0.188 0.000 0.824 108 L CB 1.216 43.366 42.059 0.151 0.000 1.221 108 L HN 0.829 nan 8.230 nan 0.000 0.418 109 M N 8.095 127.804 119.600 0.182 0.000 2.007 109 M HA 0.546 5.026 4.480 0.000 0.000 0.285 109 M C -2.618 173.776 176.300 0.157 0.000 0.893 109 M CA -1.556 53.837 55.300 0.155 0.000 0.925 109 M CB 1.544 34.230 32.600 0.142 0.000 1.568 109 M HN 0.342 nan 8.290 nan 0.000 0.414 110 P HA 0.102 nan 4.420 nan 0.000 0.267 110 P C -1.308 175.992 177.300 0.001 0.000 1.205 110 P CA -0.261 62.864 63.100 0.042 0.000 0.765 110 P CB 0.526 32.194 31.700 -0.052 0.000 0.828 111 L N 5.906 127.089 121.223 -0.066 0.000 2.287 111 L HA 0.425 4.765 4.340 0.000 0.000 0.287 111 L C -1.055 175.770 176.870 -0.076 0.000 1.022 111 L CA -0.620 54.180 54.840 -0.066 0.000 0.814 111 L CB 0.072 42.029 42.059 -0.170 0.000 1.217 111 L HN 0.259 nan 8.230 nan 0.000 0.420 112 Y N 4.473 124.811 120.300 0.063 0.000 2.432 112 Y HA 0.568 5.118 4.550 0.000 0.000 0.322 112 Y C -0.034 176.000 175.900 0.224 0.000 1.246 112 Y CA -0.334 57.836 58.100 0.117 0.000 1.268 112 Y CB 1.347 39.823 38.460 0.027 0.000 1.276 112 Y HN 0.593 nan 8.280 nan 0.000 0.499 113 F N -0.356 119.798 119.950 0.340 0.000 2.575 113 F HA 0.781 5.309 4.527 0.000 0.000 0.330 113 F C -0.993 175.024 175.800 0.362 0.000 1.056 113 F CA -1.721 56.469 58.000 0.316 0.000 0.964 113 F CB 1.479 40.688 39.000 0.349 0.000 1.258 113 F HN 0.528 nan 8.300 nan 0.000 0.484 114 C N 2.416 121.959 119.300 0.405 0.000 2.832 114 C HA 0.535 4.995 4.460 0.000 0.000 0.383 114 C C 0.381 175.648 174.990 0.461 0.000 1.046 114 C CA 0.276 59.476 59.018 0.304 0.000 1.242 114 C CB 0.767 28.600 27.740 0.155 0.000 1.693 114 C HN 1.159 nan 8.230 nan 0.000 0.497 115 S N 2.437 118.437 115.700 0.501 0.000 2.539 115 S HA 0.243 4.713 4.470 0.000 0.000 0.221 115 S C -0.051 174.782 174.600 0.389 0.000 0.987 115 S CA 0.304 58.781 58.200 0.462 0.000 0.929 115 S CB -0.267 63.181 63.200 0.413 0.000 0.832 115 S HN 0.942 nan 8.310 nan 0.000 0.492 116 H N 0.914 120.165 119.070 0.302 0.000 2.727 116 H HA 0.594 5.150 4.556 0.000 0.000 0.330 116 H C -1.231 174.227 175.328 0.215 0.000 0.986 116 H CA -0.793 55.338 56.048 0.138 0.000 1.251 116 H CB 0.906 30.734 29.762 0.110 0.000 1.493 116 H HN 0.407 nan 8.280 nan 0.000 0.515 117 Y N 1.398 121.546 120.300 -0.254 0.000 2.624 117 Y HA 0.377 4.927 4.550 0.000 0.000 0.334 117 Y C -1.444 174.374 175.900 -0.138 0.000 1.155 117 Y CA -1.413 56.626 58.100 -0.100 0.000 1.046 117 Y CB 0.998 39.459 38.460 0.003 0.000 1.316 117 Y HN 0.449 nan 8.280 nan 0.000 0.457 118 K N 1.736 122.213 120.400 0.127 0.000 2.172 118 K HA 0.641 4.961 4.320 0.000 0.000 0.276 118 K C 0.072 176.810 176.600 0.230 0.000 1.013 118 K CA 0.235 56.575 56.287 0.088 0.000 0.913 118 K CB 0.911 33.475 32.500 0.106 0.000 1.055 118 K HN 1.476 nan 8.250 nan 0.000 0.461 119 G N 0.750 109.630 108.800 0.133 0.000 2.690 119 G HA2 -0.178 3.782 3.960 0.000 0.000 0.686 119 G HA3 -0.178 3.782 3.960 0.000 0.000 0.686 119 G C -1.210 173.805 174.900 0.191 0.000 1.277 119 G CA -0.705 44.493 45.100 0.163 0.000 0.799 119 G HN 0.490 nan 8.290 nan 0.000 0.613 120 V N 1.769 121.774 119.914 0.151 0.000 2.432 120 V HA 0.632 4.752 4.120 0.000 0.000 0.275 120 V C 1.300 177.514 176.094 0.200 0.000 1.043 120 V CA 0.146 62.556 62.300 0.183 0.000 0.925 120 V CB 1.146 33.034 31.823 0.109 0.000 0.985 120 V HN 2.073 nan 8.190 nan 0.000 0.466 121 A N 5.934 128.926 122.820 0.285 0.000 2.548 121 A HA 0.444 4.764 4.320 0.000 0.000 0.247 121 A C 0.215 177.878 177.584 0.132 0.000 1.067 121 A CA 0.147 52.294 52.037 0.183 0.000 0.757 121 A CB -0.107 19.018 19.000 0.208 0.000 0.996 121 A HN 0.986 nan 8.150 nan 0.000 0.504 122 Q N 1.520 121.355 119.800 0.059 0.000 2.418 122 Q HA 0.591 4.931 4.340 0.000 0.000 0.282 122 Q C -0.224 175.779 176.000 0.005 0.000 1.044 122 Q CA -0.578 55.251 55.803 0.043 0.000 0.813 122 Q CB 1.413 30.180 28.738 0.048 0.000 1.428 122 Q HN 0.802 nan 8.270 nan 0.000 0.402 123 G N 1.770 110.569 108.800 -0.001 0.000 2.444 123 G HA2 0.227 4.187 3.960 0.000 0.000 0.303 123 G HA3 0.227 4.187 3.960 0.000 0.000 0.303 123 G C 0.054 174.941 174.900 -0.022 0.000 1.032 123 G CA -0.534 44.553 45.100 -0.022 0.000 1.137 123 G HN 0.622 nan 8.290 nan 0.000 0.430 124 R N 1.241 121.724 120.500 -0.028 0.000 2.276 124 R HA 0.049 4.389 4.340 0.000 0.000 0.196 124 R C 0.665 176.948 176.300 -0.030 0.000 0.961 124 R CA 0.560 56.645 56.100 -0.024 0.000 1.024 124 R CB 0.645 30.929 30.300 -0.026 0.000 0.940 124 R HN 0.535 nan 8.270 nan 0.000 0.480 125 E N 0.063 120.240 120.200 -0.039 0.000 2.815 125 E HA 0.156 4.506 4.350 0.000 0.000 0.211 125 E C 0.114 176.685 176.600 -0.049 0.000 1.004 125 E CA -0.077 56.297 56.400 -0.043 0.000 1.173 125 E CB 1.240 30.911 29.700 -0.047 0.000 1.163 125 E HN 0.387 nan 8.360 nan 0.000 0.449 126 G N 2.511 111.285 108.800 -0.043 0.000 2.166 126 G HA2 -0.328 3.632 3.960 0.000 0.000 0.260 126 G HA3 -0.328 3.632 3.960 0.000 0.000 0.260 126 G C 0.361 175.223 174.900 -0.063 0.000 0.986 126 G CA 0.704 45.777 45.100 -0.046 0.000 0.683 126 G HN 0.394 nan 8.290 nan 0.000 0.527 127 Q N 0.314 120.071 119.800 -0.071 0.000 2.260 127 Q HA 0.444 4.784 4.340 0.000 0.000 0.238 127 Q C -0.289 175.660 176.000 -0.085 0.000 0.948 127 Q CA -0.635 55.106 55.803 -0.103 0.000 0.895 127 Q CB 0.894 29.562 28.738 -0.116 0.000 1.218 127 Q HN 0.247 nan 8.270 nan 0.000 0.470 128 N N 1.097 119.721 118.700 -0.126 0.000 2.509 128 N HA 0.427 5.168 4.740 0.000 0.000 0.287 128 N C -0.781 174.768 175.510 0.066 0.000 1.121 128 N CA -0.424 52.608 53.050 -0.030 0.000 0.977 128 N CB 0.807 39.279 38.487 -0.026 0.000 1.167 128 N HN 0.401 nan 8.380 nan 0.000 0.476 129 L N 1.048 122.354 121.223 0.139 0.000 2.346 129 L HA 0.487 4.827 4.340 0.000 0.000 0.274 129 L C 0.143 177.040 176.870 0.045 0.000 1.007 129 L CA -0.287 54.599 54.840 0.076 0.000 0.818 129 L CB 1.268 43.294 42.059 -0.056 0.000 1.284 129 L HN 0.422 nan 8.230 nan 0.000 0.424 130 K N 1.879 122.162 120.400 -0.195 0.000 2.513 130 K HA 0.385 4.705 4.320 0.000 0.000 0.251 130 K C -1.963 174.335 176.600 -0.504 0.000 0.939 130 K CA -0.560 55.481 56.287 -0.409 0.000 0.793 130 K CB 1.344 33.305 32.500 -0.898 0.000 1.241 130 K HN 0.449 nan 8.250 nan 0.000 0.431 131 W N 5.388 126.522 121.300 -0.277 0.000 2.335 131 W HA 0.467 5.127 4.660 0.000 0.000 0.307 131 W C -0.184 176.125 176.519 -0.350 0.000 1.117 131 W CA -0.428 56.754 57.345 -0.272 0.000 1.228 131 W CB 0.755 30.085 29.460 -0.217 0.000 1.240 131 W HN 0.263 nan 8.180 nan 0.000 0.468 132 I N 3.880 124.355 120.570 -0.158 0.000 2.498 132 I HA 0.271 4.441 4.170 0.000 0.000 0.290 132 I C -0.430 175.615 176.117 -0.121 0.000 1.032 132 I CA -1.230 59.948 61.300 -0.203 0.000 1.073 132 I CB 1.155 38.941 38.000 -0.357 0.000 1.251 132 I HN 0.068 nan 8.210 nan 0.000 0.426 133 F N 5.290 125.242 119.950 0.003 0.000 2.629 133 F HA 0.036 4.563 4.527 0.000 0.000 0.377 133 F C 1.644 177.448 175.800 0.007 0.000 1.101 133 F CA 0.443 58.450 58.000 0.011 0.000 1.301 133 F CB 0.238 39.248 39.000 0.016 0.000 1.062 133 F HN 0.433 nan 8.300 nan 0.000 0.583 134 I N 2.028 122.731 120.570 0.222 0.000 2.248 134 I HA -0.385 3.786 4.170 0.000 0.000 0.248 134 I C 1.542 177.741 176.117 0.136 0.000 1.107 134 I CA 1.689 63.070 61.300 0.134 0.000 1.373 134 I CB -0.405 37.651 38.000 0.093 0.000 1.055 134 I HN 0.631 nan 8.210 nan 0.000 0.418 135 N N 0.286 119.073 118.700 0.144 0.000 2.512 135 N HA -0.117 4.623 4.740 0.000 0.000 0.183 135 N C 0.873 176.443 175.510 0.099 0.000 1.073 135 N CA 0.655 53.762 53.050 0.095 0.000 0.911 135 N CB 0.067 38.583 38.487 0.048 0.000 0.964 135 N HN 0.295 nan 8.380 nan 0.000 0.447 136 D N -0.291 120.198 120.400 0.149 0.000 2.360 136 D HA 0.109 4.749 4.640 0.000 0.000 0.210 136 D C 1.697 178.114 176.300 0.195 0.000 1.047 136 D CA 0.041 54.142 54.000 0.169 0.000 0.854 136 D CB 0.220 41.162 40.800 0.237 0.000 0.936 136 D HN 0.228 nan 8.370 nan 0.000 0.514 137 L N 1.376 122.680 121.223 0.136 0.000 2.042 137 L HA -0.209 4.131 4.340 0.000 0.000 0.210 137 L C 1.753 178.710 176.870 0.145 0.000 1.076 137 L CA 1.503 56.405 54.840 0.103 0.000 0.749 137 L CB -0.385 41.705 42.059 0.050 0.000 0.893 137 L HN 0.034 nan 8.230 nan 0.000 0.432 138 D N -0.718 119.745 120.400 0.105 0.000 2.363 138 D HA -0.132 4.508 4.640 0.000 0.000 0.226 138 D C 1.514 177.834 176.300 0.033 0.000 1.020 138 D CA 0.580 54.624 54.000 0.073 0.000 0.892 138 D CB -0.247 40.585 40.800 0.054 0.000 0.900 138 D HN 0.245 nan 8.370 nan 0.000 0.531 139 K N -0.905 119.503 120.400 0.013 0.000 2.432 139 K HA 0.011 4.331 4.320 0.000 0.000 0.196 139 K C -0.249 176.138 176.600 -0.354 0.000 1.038 139 K CA 0.340 56.520 56.287 -0.179 0.000 0.986 139 K CB 0.097 32.432 32.500 -0.274 0.000 0.782 139 K HN 0.242 nan 8.250 nan 0.000 0.485 140 Y N 1.126 121.402 120.300 -0.041 0.000 2.446 140 Y HA 0.232 4.782 4.550 0.000 0.000 0.338 140 Y C -2.144 173.789 175.900 0.054 0.000 1.055 140 Y CA -3.169 54.913 58.100 -0.031 0.000 1.101 140 Y CB 0.843 39.190 38.460 -0.187 0.000 1.221 140 Y HN -0.067 nan 8.280 nan 0.000 0.460 141 P HA 0.153 nan 4.420 nan 0.000 0.271 141 P C -0.907 176.526 177.300 0.221 0.000 1.226 141 P CA 0.447 63.663 63.100 0.194 0.000 0.765 141 P CB 0.523 32.328 31.700 0.175 0.000 0.835 142 M N 4.167 123.846 119.600 0.132 0.000 2.619 142 M HA 0.447 4.927 4.480 0.000 0.000 0.297 142 M C -2.595 173.744 176.300 0.064 0.000 1.229 142 M CA -2.616 52.743 55.300 0.099 0.000 0.860 142 M CB 2.389 35.036 32.600 0.077 0.000 1.741 142 M HN 0.037 nan 8.290 nan 0.000 0.462 143 P HA 0.018 nan 4.420 nan 0.000 0.269 143 P C 0.096 177.416 177.300 0.034 0.000 1.209 143 P CA 0.047 63.184 63.100 0.061 0.000 0.776 143 P CB 0.471 32.224 31.700 0.089 0.000 0.876 144 E N 2.042 122.249 120.200 0.011 0.000 2.130 144 E HA -0.239 4.111 4.350 0.000 0.000 0.196 144 E C 1.900 178.268 176.600 -0.386 0.000 0.998 144 E CA 2.024 58.334 56.400 -0.149 0.000 0.806 144 E CB -0.886 28.726 29.700 -0.147 0.000 0.738 144 E HN 0.545 nan 8.360 nan 0.000 0.459 145 A N 1.241 123.800 122.820 -0.435 0.000 1.969 145 A HA -0.172 4.148 4.320 0.000 0.000 0.218 145 A C 1.635 179.169 177.584 -0.084 0.000 1.169 145 A CA 1.743 53.533 52.037 -0.411 0.000 0.635 145 A CB -0.306 18.570 19.000 -0.207 0.000 0.810 145 A HN 0.083 nan 8.150 nan 0.000 0.445 146 D N -0.555 119.867 120.400 0.037 0.000 2.277 146 D HA -0.008 4.632 4.640 0.000 0.000 0.208 146 D C 1.866 178.267 176.300 0.169 0.000 0.962 146 D CA 0.857 54.967 54.000 0.183 0.000 0.865 146 D CB -0.056 40.894 40.800 0.249 0.000 0.939 146 D HN 0.440 nan 8.370 nan 0.000 0.510 147 K N 0.341 120.783 120.400 0.070 0.000 2.057 147 K HA -0.095 4.225 4.320 0.000 0.000 0.207 147 K C -0.757 175.881 176.600 0.064 0.000 1.049 147 K CA 1.109 57.437 56.287 0.070 0.000 0.931 147 K CB -0.781 31.738 32.500 0.032 0.000 0.714 147 K HN 0.188 nan 8.250 nan 0.000 0.440 148 P HA -0.128 nan 4.420 nan 0.000 0.218 148 P C 1.060 178.365 177.300 0.008 0.000 1.149 148 P CA 1.031 64.134 63.100 0.005 0.000 0.817 148 P CB 0.011 31.695 31.700 -0.027 0.000 0.785 149 L N -1.252 119.989 121.223 0.028 0.000 2.081 149 L HA -0.180 4.161 4.340 0.000 0.000 0.212 149 L C 2.320 179.248 176.870 0.096 0.000 1.080 149 L CA 1.347 56.196 54.840 0.015 0.000 0.754 149 L CB -1.311 40.726 42.059 -0.037 0.000 0.893 149 L HN -0.110 nan 8.230 nan 0.000 0.433 150 V N -0.491 119.533 119.914 0.183 0.000 2.332 150 V HA -0.271 3.849 4.120 0.000 0.000 0.248 150 V C 2.617 178.778 176.094 0.112 0.000 1.055 150 V CA 1.571 63.985 62.300 0.189 0.000 1.038 150 V CB -0.486 31.437 31.823 0.167 0.000 0.651 150 V HN 0.507 nan 8.190 nan 0.000 0.450 151 Q N -0.498 119.344 119.800 0.071 0.000 2.119 151 Q HA -0.086 4.255 4.340 0.000 0.000 0.201 151 Q C 2.363 178.383 176.000 0.035 0.000 0.972 151 Q CA 1.330 57.160 55.803 0.045 0.000 0.847 151 Q CB -0.754 27.999 28.738 0.024 0.000 0.903 151 Q HN 0.559 nan 8.270 nan 0.000 0.433 152 V N 1.310 121.235 119.914 0.019 0.000 2.515 152 V HA -0.195 3.925 4.120 0.000 0.000 0.250 152 V C 2.336 178.455 176.094 0.043 0.000 1.058 152 V CA 0.974 63.276 62.300 0.003 0.000 1.064 152 V CB -0.498 31.301 31.823 -0.039 0.000 0.675 152 V HN 0.273 nan 8.190 nan 0.000 0.461 153 L N 0.103 121.377 121.223 0.086 0.000 2.079 153 L HA -0.180 4.160 4.340 0.000 0.000 0.210 153 L C 2.429 179.419 176.870 0.200 0.000 1.081 153 L CA 2.006 56.944 54.840 0.164 0.000 0.752 153 L CB -1.072 41.089 42.059 0.170 0.000 0.896 153 L HN 0.430 nan 8.230 nan 0.000 0.433 154 K N -0.480 119.997 120.400 0.129 0.000 2.001 154 K HA -0.144 4.177 4.320 0.000 0.000 0.208 154 K C 1.787 178.435 176.600 0.080 0.000 1.048 154 K CA 1.242 57.596 56.287 0.112 0.000 0.932 154 K CB -0.195 32.351 32.500 0.075 0.000 0.715 154 K HN 0.294 nan 8.250 nan 0.000 0.437 155 N N 0.593 119.317 118.700 0.039 0.000 2.060 155 N HA -0.236 4.504 4.740 0.000 0.000 0.195 155 N C 2.001 177.483 175.510 -0.046 0.000 1.028 155 N CA 2.141 55.189 53.050 -0.003 0.000 0.861 155 N CB -1.056 37.422 38.487 -0.016 0.000 1.029 155 N HN 0.294 nan 8.380 nan 0.000 0.428 156 F N -0.517 119.392 119.950 -0.069 0.000 2.293 156 F HA 0.260 4.788 4.527 0.000 0.000 0.297 156 F C 1.341 176.880 175.800 -0.435 0.000 1.089 156 F CA 0.499 58.337 58.000 -0.268 0.000 1.377 156 F CB -0.792 37.998 39.000 -0.349 0.000 1.051 156 F HN -0.118 nan 8.300 nan 0.000 0.511 157 F N 0.000 119.906 119.950 -0.073 0.000 2.286 157 F HA 0.000 4.527 4.527 0.000 0.000 0.279 157 F CA 0.000 57.968 58.000 -0.054 0.000 1.383 157 F CB 0.000 38.973 39.000 -0.045 0.000 1.145 157 F HN 0.000 nan 8.300 nan 0.000 0.574