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_A DATA FIRST_RESID 27 DATA SEQUENCE SLLIVVACAL LDQDNRVLLT QRPEGKSLAG LWEFPGGKVE QGETPEASLI DATA SEQUENCE RELEEELGVH VQADNLFPLT FASHGYETFH LLMPLYFCSH YKGVAQGREG DATA SEQUENCE QNLKWIFIND LDKYPMPEAD KPLVQVLKNF 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 0.000 174.733 174.600 0.222 0.000 1.055 27 S CA 0.000 58.293 58.200 0.154 0.000 1.107 27 S CB 0.000 63.260 63.200 0.100 0.000 0.593 28 L N 3.167 124.493 121.223 0.171 0.000 2.272 28 L HA 0.807 5.147 4.340 0.000 0.000 0.289 28 L C -1.046 175.935 176.870 0.185 0.000 1.032 28 L CA -0.753 54.212 54.840 0.208 0.000 0.810 28 L CB 1.375 43.511 42.059 0.129 0.000 1.205 28 L HN 0.528 nan 8.230 nan 0.000 0.422 29 L N 6.620 127.997 121.223 0.258 0.000 2.272 29 L HA 0.559 4.899 4.340 0.000 0.000 0.289 29 L C -0.872 176.101 176.870 0.171 0.000 1.032 29 L CA -0.193 54.744 54.840 0.162 0.000 0.810 29 L CB 1.015 43.131 42.059 0.095 0.000 1.205 29 L HN 0.420 nan 8.230 nan 0.000 0.422 30 I N 6.696 127.329 120.570 0.106 0.000 2.304 30 I HA 0.363 4.533 4.170 0.000 0.000 0.291 30 I C -0.282 175.889 176.117 0.090 0.000 1.018 30 I CA -0.489 60.871 61.300 0.101 0.000 1.260 30 I CB 1.148 39.189 38.000 0.068 0.000 1.390 30 I HN 0.251 nan 8.210 nan 0.000 0.475 31 V N 6.923 126.906 119.914 0.116 0.000 2.540 31 V HA 0.466 4.586 4.120 0.000 0.000 0.302 31 V C 0.117 176.282 176.094 0.120 0.000 1.035 31 V CA -0.798 61.565 62.300 0.105 0.000 0.873 31 V CB 2.510 34.403 31.823 0.116 0.000 0.992 31 V HN 0.550 nan 8.190 nan 0.000 0.428 32 V N 2.017 121.999 119.914 0.113 0.000 2.713 32 V HA 1.044 5.164 4.120 0.000 0.000 0.307 32 V C 0.117 176.291 176.094 0.135 0.000 1.052 32 V CA -0.464 61.930 62.300 0.157 0.000 0.967 32 V CB 1.316 33.249 31.823 0.183 0.000 1.019 32 V HN 1.135 nan 8.190 nan 0.000 0.459 33 A N 2.169 125.084 122.820 0.159 0.000 2.527 33 A HA 0.865 5.185 4.320 0.000 0.000 0.293 33 A C -0.875 176.773 177.584 0.107 0.000 1.117 33 A CA -0.377 51.730 52.037 0.117 0.000 0.723 33 A CB 1.883 20.948 19.000 0.109 0.000 1.313 33 A HN 1.560 nan 8.150 nan 0.000 0.411 34 C N 0.601 119.943 119.300 0.071 0.000 2.626 34 C HA 0.808 5.268 4.460 0.000 0.000 0.310 34 C C 0.172 175.191 174.990 0.049 0.000 1.191 34 C CA 0.239 59.294 59.018 0.062 0.000 1.517 34 C CB 0.719 28.484 27.740 0.041 0.000 2.102 34 C HN 1.500 nan 8.230 nan 0.000 0.479 35 A N 6.265 129.110 122.820 0.042 0.000 2.341 35 A HA 0.595 4.915 4.320 0.000 0.000 0.326 35 A C -0.556 177.153 177.584 0.207 0.000 1.402 35 A CA -0.239 51.885 52.037 0.143 0.000 0.957 35 A CB -0.001 19.047 19.000 0.081 0.000 1.151 35 A HN 0.906 nan 8.150 nan 0.000 0.533 36 L N 3.123 124.434 121.223 0.147 0.000 2.290 36 L HA 0.343 4.683 4.340 0.000 0.000 0.284 36 L C -0.523 176.558 176.870 0.352 0.000 1.078 36 L CA -0.128 54.801 54.840 0.150 0.000 0.815 36 L CB 1.035 43.048 42.059 -0.077 0.000 1.162 36 L HN 0.584 nan 8.230 nan 0.000 0.435 37 L N 3.806 125.274 121.223 0.410 0.000 2.313 37 L HA 0.326 4.666 4.340 0.000 0.000 0.283 37 L C -0.157 176.896 176.870 0.305 0.000 1.013 37 L CA -0.762 54.286 54.840 0.347 0.000 0.816 37 L CB 1.678 43.867 42.059 0.217 0.000 1.236 37 L HN 0.604 nan 8.230 nan 0.000 0.419 38 D N 1.378 121.850 120.400 0.120 0.000 2.506 38 D HA 0.078 4.719 4.640 0.000 0.000 0.272 38 D C 0.638 176.842 176.300 -0.161 0.000 1.214 38 D CA -0.450 53.454 54.000 -0.160 0.000 1.067 38 D CB 0.620 41.027 40.800 -0.655 0.000 1.117 38 D HN 0.445 nan 8.370 nan 0.000 0.578 39 Q N -0.950 118.726 119.800 -0.207 0.000 2.248 39 Q HA -0.128 4.212 4.340 0.000 0.000 0.208 39 Q C 0.199 176.121 176.000 -0.131 0.000 0.984 39 Q CA 1.323 57.033 55.803 -0.154 0.000 0.875 39 Q CB -0.050 28.599 28.738 -0.149 0.000 0.910 39 Q HN 0.518 nan 8.270 nan 0.000 0.433 40 D N -0.037 120.247 120.400 -0.193 0.000 2.388 40 D HA 0.042 4.683 4.640 0.000 0.000 0.221 40 D C -0.205 175.915 176.300 -0.301 0.000 1.133 40 D CA -0.033 53.851 54.000 -0.194 0.000 0.831 40 D CB 0.251 40.918 40.800 -0.222 0.000 0.962 40 D HN 0.118 nan 8.370 nan 0.000 0.502 41 N N 1.331 119.910 118.700 -0.201 0.000 2.747 41 N HA -0.188 4.552 4.740 0.000 0.000 0.249 41 N C -0.347 174.994 175.510 -0.282 0.000 1.107 41 N CA 0.596 53.558 53.050 -0.148 0.000 0.707 41 N CB -0.984 37.499 38.487 -0.006 0.000 1.054 41 N HN 0.414 nan 8.380 nan 0.000 0.555 42 R N -0.114 120.180 120.500 -0.344 0.000 2.404 42 R HA 0.582 4.922 4.340 0.000 0.000 0.291 42 R C 0.194 176.613 176.300 0.197 0.000 1.025 42 R CA -0.590 55.403 56.100 -0.178 0.000 0.991 42 R CB 1.458 31.649 30.300 -0.182 0.000 1.053 42 R HN -0.133 nan 8.270 nan 0.000 0.479 43 V N 3.418 123.440 119.914 0.181 0.000 2.630 43 V HA 0.242 4.362 4.120 0.000 0.000 0.305 43 V C -0.429 175.652 176.094 -0.022 0.000 1.046 43 V CA -0.941 61.473 62.300 0.190 0.000 0.934 43 V CB 1.798 33.726 31.823 0.174 0.000 1.003 43 V HN 0.468 nan 8.190 nan 0.000 0.451 44 L N 5.407 126.421 121.223 -0.347 0.000 2.265 44 L HA 0.512 4.853 4.340 0.000 0.000 0.288 44 L C -0.569 176.058 176.870 -0.405 0.000 1.058 44 L CA 0.542 54.891 54.840 -0.819 0.000 0.809 44 L CB 0.383 41.608 42.059 -1.391 0.000 1.179 44 L HN 0.488 nan 8.230 nan 0.000 0.429 45 L N 4.168 125.170 121.223 -0.368 0.000 2.330 45 L HA 0.714 5.054 4.340 0.000 0.000 0.271 45 L C 0.086 176.981 176.870 0.041 0.000 1.013 45 L CA -0.696 54.038 54.840 -0.176 0.000 0.816 45 L CB 2.100 44.057 42.059 -0.170 0.000 1.287 45 L HN 0.717 nan 8.230 nan 0.000 0.435 46 T N -1.049 113.556 114.554 0.086 0.000 2.907 46 T HA 0.502 4.852 4.350 0.000 0.000 0.292 46 T C -0.876 173.701 174.700 -0.206 0.000 1.043 46 T CA -0.802 61.315 62.100 0.029 0.000 1.003 46 T CB 2.406 71.235 68.868 -0.065 0.000 1.084 46 T HN 0.619 nan 8.240 nan 0.000 0.483 47 Q N 1.292 120.792 119.800 -0.500 0.000 2.285 47 Q HA 0.373 4.714 4.340 0.000 0.000 0.269 47 Q C -0.745 174.992 176.000 -0.438 0.000 1.030 47 Q CA -0.953 54.379 55.803 -0.786 0.000 0.788 47 Q CB 1.409 29.121 28.738 -1.710 0.000 1.266 47 Q HN 0.522 nan 8.270 nan 0.000 0.438 48 R N 3.269 123.579 120.500 -0.317 0.000 2.698 48 R HA 0.190 4.530 4.340 0.000 0.000 0.266 48 R C -2.165 174.019 176.300 -0.193 0.000 1.026 48 R CA -1.372 54.606 56.100 -0.202 0.000 1.102 48 R CB -0.441 29.768 30.300 -0.152 0.000 0.978 48 R HN 0.562 nan 8.270 nan 0.000 0.436 49 P HA 0.004 nan 4.420 nan 0.000 0.272 49 P C 0.376 177.620 177.300 -0.094 0.000 1.223 49 P CA -0.104 62.934 63.100 -0.104 0.000 0.784 49 P CB 0.414 32.073 31.700 -0.069 0.000 0.923 50 E N 1.691 121.846 120.200 -0.076 0.000 2.160 50 E HA -0.171 4.179 4.350 0.000 0.000 0.195 50 E C 1.325 177.897 176.600 -0.047 0.000 0.991 50 E CA 0.888 57.252 56.400 -0.060 0.000 0.810 50 E CB -0.889 28.786 29.700 -0.041 0.000 0.742 50 E HN 0.589 nan 8.360 nan 0.000 0.466 51 G N 2.354 111.129 108.800 -0.041 0.000 2.634 51 G HA2 -0.415 3.546 3.960 0.000 0.000 0.318 51 G HA3 -0.415 3.546 3.960 0.000 0.000 0.318 51 G C 0.689 175.574 174.900 -0.025 0.000 1.207 51 G CA 0.915 45.995 45.100 -0.033 0.000 0.987 51 G HN 0.360 nan 8.290 nan 0.000 0.547 52 K N 1.222 121.608 120.400 -0.024 0.000 2.399 52 K HA 0.453 4.773 4.320 0.000 0.000 0.204 52 K C 1.074 177.664 176.600 -0.018 0.000 1.023 52 K CA 0.641 56.917 56.287 -0.019 0.000 1.127 52 K CB 0.701 33.191 32.500 -0.017 0.000 0.856 52 K HN 0.633 nan 8.250 nan 0.000 0.514 53 S N -0.986 114.701 115.700 -0.022 0.000 4.297 53 S HA 0.420 4.890 4.470 0.000 0.000 0.226 53 S C -0.374 174.213 174.600 -0.022 0.000 1.134 53 S CA -0.885 57.303 58.200 -0.020 0.000 1.591 53 S CB 0.553 63.741 63.200 -0.021 0.000 1.393 53 S HN -0.019 nan 8.310 nan 0.000 0.727 54 L N 1.664 122.872 121.223 -0.025 0.000 2.358 54 L HA 0.745 5.085 4.340 0.000 0.000 0.268 54 L C 0.551 177.396 176.870 -0.043 0.000 1.032 54 L CA -1.026 53.800 54.840 -0.025 0.000 0.805 54 L CB 1.272 43.322 42.059 -0.015 0.000 1.253 54 L HN 0.884 nan 8.230 nan 0.000 0.452 55 A N 1.108 123.903 122.820 -0.041 0.000 2.566 55 A HA 0.376 4.696 4.320 0.000 0.000 0.245 55 A C 0.567 178.090 177.584 -0.102 0.000 1.056 55 A CA 0.506 52.500 52.037 -0.072 0.000 0.757 55 A CB -0.338 18.643 19.000 -0.033 0.000 0.979 55 A HN 0.830 nan 8.150 nan 0.000 0.508 56 G N 1.128 109.824 108.800 -0.173 0.000 2.508 56 G HA2 0.499 4.459 3.960 0.000 0.000 0.278 56 G HA3 0.499 4.459 3.960 0.000 0.000 0.278 56 G C 0.077 174.826 174.900 -0.252 0.000 1.389 56 G CA -0.936 44.054 45.100 -0.184 0.000 1.050 56 G HN 0.758 nan 8.290 nan 0.000 0.522 57 L N -1.353 119.742 121.223 -0.213 0.000 2.439 57 L HA 0.354 4.695 4.340 0.000 0.000 0.259 57 L C -0.540 176.129 176.870 -0.334 0.000 1.129 57 L CA -0.675 54.064 54.840 -0.168 0.000 0.803 57 L CB 1.108 43.142 42.059 -0.041 0.000 1.161 57 L HN 0.492 nan 8.230 nan 0.000 0.462 58 W N 1.162 122.434 121.300 -0.048 0.000 2.315 58 W HA 0.431 5.091 4.660 0.000 0.000 0.316 58 W C 0.079 176.497 176.519 -0.168 0.000 1.211 58 W CA -0.107 57.171 57.345 -0.111 0.000 1.201 58 W CB 0.816 30.207 29.460 -0.115 0.000 1.184 58 W HN 0.424 nan 8.180 nan 0.000 0.544 59 E N 1.061 121.257 120.200 -0.007 0.000 2.430 59 E HA 0.471 4.821 4.350 0.000 0.000 0.279 59 E C -1.429 175.068 176.600 -0.173 0.000 1.003 59 E CA -1.147 55.181 56.400 -0.121 0.000 0.801 59 E CB 1.061 30.741 29.700 -0.034 0.000 1.313 59 E HN 0.103 nan 8.360 nan 0.000 0.459 60 F N 1.656 121.622 119.950 0.027 0.000 2.529 60 F HA 0.228 4.756 4.527 0.001 0.000 0.365 60 F C -1.666 174.127 175.800 -0.011 0.000 1.102 60 F CA -1.499 56.503 58.000 0.003 0.000 1.271 60 F CB 0.041 39.057 39.000 0.027 0.000 1.120 60 F HN 0.238 nan 8.300 nan 0.000 0.579 61 P HA 0.400 nan 4.420 nan 0.000 0.271 61 P C 0.013 177.362 177.300 0.081 0.000 1.218 61 P CA -0.023 63.113 63.100 0.060 0.000 0.780 61 P CB 1.202 32.900 31.700 -0.004 0.000 0.901 62 G N -0.318 108.511 108.800 0.049 0.000 2.317 62 G HA2 0.575 4.535 3.960 0.000 0.000 0.293 62 G HA3 0.575 4.535 3.960 0.000 0.000 0.293 62 G C -1.239 173.680 174.900 0.031 0.000 1.287 62 G CA 0.020 45.149 45.100 0.049 0.000 0.850 62 G HN 0.769 nan 8.290 nan 0.000 0.515 63 G N -1.113 107.707 108.800 0.034 0.000 2.441 63 G HA2 0.575 4.535 3.960 0.000 0.000 0.294 63 G HA3 0.575 4.535 3.960 0.000 0.000 0.294 63 G C -1.116 173.799 174.900 0.024 0.000 1.393 63 G CA -0.304 44.808 45.100 0.019 0.000 0.796 63 G HN 0.653 nan 8.290 nan 0.000 0.494 64 K N -0.034 120.372 120.400 0.009 0.000 2.485 64 K HA 0.331 4.651 4.320 0.000 0.000 0.277 64 K C 0.066 176.672 176.600 0.011 0.000 0.990 64 K CA -0.257 56.035 56.287 0.008 0.000 0.994 64 K CB 0.566 33.057 32.500 -0.015 0.000 0.906 64 K HN 0.196 nan 8.250 nan 0.000 0.488 65 V N 5.659 125.585 119.914 0.021 0.000 2.405 65 V HA 0.058 4.178 4.120 0.000 0.000 0.264 65 V C 0.218 176.315 176.094 0.005 0.000 1.048 65 V CA -0.158 62.151 62.300 0.016 0.000 0.966 65 V CB 0.778 32.619 31.823 0.030 0.000 1.015 65 V HN 0.761 nan 8.190 nan 0.000 0.477 66 E N 3.242 123.440 120.200 -0.003 0.000 2.283 66 E HA 0.293 4.643 4.350 0.000 0.000 0.267 66 E C -0.177 176.419 176.600 -0.006 0.000 1.045 66 E CA -0.816 55.579 56.400 -0.007 0.000 0.884 66 E CB 0.738 30.432 29.700 -0.011 0.000 1.106 66 E HN 0.492 nan 8.360 nan 0.000 0.408 67 Q N -0.118 119.678 119.800 -0.006 0.000 2.310 67 Q HA 0.091 4.432 4.340 0.000 0.000 0.315 67 Q C 0.987 176.983 176.000 -0.007 0.000 1.081 67 Q CA 1.123 56.922 55.803 -0.006 0.000 0.981 67 Q CB 0.040 28.775 28.738 -0.006 0.000 1.184 67 Q HN 0.900 nan 8.270 nan 0.000 0.389 68 G N 2.295 111.092 108.800 -0.006 0.000 2.155 68 G HA2 -0.293 3.668 3.960 0.000 0.000 0.257 68 G HA3 -0.293 3.668 3.960 0.000 0.000 0.257 68 G C -0.114 174.780 174.900 -0.010 0.000 0.983 68 G CA 0.461 45.557 45.100 -0.008 0.000 0.676 68 G HN 0.532 nan 8.290 nan 0.000 0.528 69 E N 0.734 120.928 120.200 -0.010 0.000 2.199 69 E HA 0.500 4.850 4.350 0.000 0.000 0.269 69 E C 0.742 177.335 176.600 -0.012 0.000 0.899 69 E CA -0.150 56.242 56.400 -0.014 0.000 0.772 69 E CB 1.354 31.045 29.700 -0.015 0.000 1.155 69 E HN 0.356 nan 8.360 nan 0.000 0.408 70 T N -0.378 114.166 114.554 -0.018 0.000 2.813 70 T HA 0.104 4.454 4.350 0.000 0.000 0.297 70 T C -1.891 172.802 174.700 -0.013 0.000 1.036 70 T CA -1.381 60.711 62.100 -0.014 0.000 1.044 70 T CB 0.794 69.648 68.868 -0.023 0.000 0.993 70 T HN 0.114 nan 8.240 nan 0.000 0.535 71 P HA -0.066 nan 4.420 nan 0.000 0.216 71 P C 1.271 178.531 177.300 -0.066 0.000 1.150 71 P CA 1.035 64.158 63.100 0.038 0.000 0.837 71 P CB 0.046 31.837 31.700 0.151 0.000 0.786 72 E N -0.326 119.800 120.200 -0.124 0.000 2.047 72 E HA -0.121 4.229 4.350 0.000 0.000 0.191 72 E C 2.153 178.635 176.600 -0.197 0.000 0.987 72 E CA 1.472 57.703 56.400 -0.281 0.000 0.799 72 E CB -1.314 28.238 29.700 -0.248 0.000 0.752 72 E HN 0.115 nan 8.360 nan 0.000 0.449 73 A N 0.651 123.402 122.820 -0.116 0.000 1.865 73 A HA -0.262 4.059 4.320 0.000 0.000 0.217 73 A C 2.377 179.917 177.584 -0.074 0.000 1.191 73 A CA 2.130 54.118 52.037 -0.083 0.000 0.623 73 A CB -0.944 18.025 19.000 -0.052 0.000 0.826 73 A HN 0.221 nan 8.150 nan 0.000 0.444 74 S N -0.604 115.059 115.700 -0.061 0.000 2.365 74 S HA -0.192 4.278 4.470 0.000 0.000 0.225 74 S C 1.884 176.448 174.600 -0.059 0.000 1.039 74 S CA 1.662 59.835 58.200 -0.045 0.000 1.033 74 S CB -0.491 62.695 63.200 -0.023 0.000 0.887 74 S HN 0.471 nan 8.310 nan 0.000 0.447 75 L N 1.701 122.862 121.223 -0.102 0.000 2.027 75 L HA 0.057 4.397 4.340 0.000 0.000 0.206 75 L C 1.962 178.764 176.870 -0.114 0.000 1.074 75 L CA 1.465 56.233 54.840 -0.120 0.000 0.745 75 L CB -0.764 41.154 42.059 -0.235 0.000 0.898 75 L HN 0.294 nan 8.230 nan 0.000 0.433 76 I N -0.709 119.779 120.570 -0.136 0.000 2.163 76 I HA -0.349 3.821 4.170 0.000 0.000 0.243 76 I C 2.768 178.854 176.117 -0.051 0.000 1.085 76 I CA 1.561 62.798 61.300 -0.106 0.000 1.347 76 I CB -0.353 37.579 38.000 -0.114 0.000 1.044 76 I HN 0.312 nan 8.210 nan 0.000 0.408 77 R N 0.716 121.191 120.500 -0.041 0.000 2.073 77 R HA -0.178 4.162 4.340 0.000 0.000 0.234 77 R C 2.229 178.519 176.300 -0.016 0.000 1.134 77 R CA 1.402 57.492 56.100 -0.018 0.000 0.952 77 R CB -0.079 30.210 30.300 -0.018 0.000 0.850 77 R HN 0.294 nan 8.270 nan 0.000 0.433 78 E N 0.805 120.990 120.200 -0.025 0.000 2.085 78 E HA -0.218 4.133 4.350 0.000 0.000 0.194 78 E C 2.105 178.693 176.600 -0.020 0.000 0.994 78 E CA 1.249 57.636 56.400 -0.020 0.000 0.801 78 E CB -0.226 29.463 29.700 -0.019 0.000 0.743 78 E HN 0.428 nan 8.360 nan 0.000 0.453 79 L N 0.793 121.999 121.223 -0.029 0.000 2.141 79 L HA -0.128 4.213 4.340 0.000 0.000 0.209 79 L C 2.647 179.515 176.870 -0.003 0.000 1.094 79 L CA 0.968 55.790 54.840 -0.030 0.000 0.763 79 L CB -0.333 41.695 42.059 -0.052 0.000 0.908 79 L HN 0.094 nan 8.230 nan 0.000 0.437 80 E N 0.718 120.926 120.200 0.013 0.000 2.051 80 E HA -0.190 4.160 4.350 0.000 0.000 0.189 80 E C 1.903 178.517 176.600 0.022 0.000 0.979 80 E CA 1.068 57.492 56.400 0.039 0.000 0.803 80 E CB 0.170 29.907 29.700 0.062 0.000 0.761 80 E HN 0.524 nan 8.360 nan 0.000 0.451 81 E N 0.418 120.623 120.200 0.009 0.000 2.058 81 E HA -0.188 4.162 4.350 0.000 0.000 0.194 81 E C 2.064 178.663 176.600 -0.001 0.000 0.997 81 E CA 1.297 57.698 56.400 0.002 0.000 0.801 81 E CB -0.009 29.688 29.700 -0.005 0.000 0.746 81 E HN 0.338 nan 8.360 nan 0.000 0.450 82 E N -0.268 119.928 120.200 -0.006 0.000 2.230 82 E HA -0.012 4.338 4.350 0.000 0.000 0.192 82 E C 1.585 178.180 176.600 -0.008 0.000 0.987 82 E CA 0.614 57.006 56.400 -0.013 0.000 0.841 82 E CB 0.388 30.074 29.700 -0.023 0.000 0.783 82 E HN 0.227 nan 8.360 nan 0.000 0.481 83 L N -1.579 119.644 121.223 0.000 0.000 3.174 83 L HA 0.311 4.652 4.340 0.000 0.000 0.283 83 L C 1.085 177.979 176.870 0.041 0.000 1.187 83 L CA 0.085 54.931 54.840 0.011 0.000 1.018 83 L CB 1.025 43.076 42.059 -0.014 0.000 1.433 83 L HN 0.134 nan 8.230 nan 0.000 0.593 84 G N 1.630 110.455 108.800 0.042 0.000 2.225 84 G HA2 -0.250 3.710 3.960 0.000 0.000 0.267 84 G HA3 -0.250 3.710 3.960 0.000 0.000 0.267 84 G C 0.109 175.068 174.900 0.099 0.000 1.024 84 G CA 0.374 45.511 45.100 0.062 0.000 0.784 84 G HN 0.134 nan 8.290 nan 0.000 0.507 85 V N 0.454 120.423 119.914 0.092 0.000 2.465 85 V HA 0.526 4.646 4.120 0.000 0.000 0.279 85 V C 0.349 176.541 176.094 0.163 0.000 1.045 85 V CA -0.616 61.763 62.300 0.131 0.000 0.938 85 V CB 1.614 33.446 31.823 0.016 0.000 0.986 85 V HN 0.504 nan 8.190 nan 0.000 0.467 86 H N 4.018 123.158 119.070 0.116 0.000 2.551 86 H HA 0.695 5.251 4.556 0.000 0.000 0.321 86 H C -1.058 174.337 175.328 0.112 0.000 1.028 86 H CA -0.338 55.761 56.048 0.085 0.000 1.215 86 H CB 1.461 31.267 29.762 0.073 0.000 1.414 86 H HN 0.386 nan 8.280 nan 0.000 0.480 87 V N 5.465 125.172 119.914 -0.345 0.000 2.735 87 V HA 0.280 4.400 4.120 0.000 0.000 0.310 87 V C -0.613 175.269 176.094 -0.353 0.000 1.061 87 V CA -0.968 61.190 62.300 -0.237 0.000 0.913 87 V CB 1.936 33.694 31.823 -0.110 0.000 1.005 87 V HN 0.739 nan 8.190 nan 0.000 0.428 88 Q N 1.750 121.400 119.800 -0.249 0.000 2.235 88 Q HA 0.522 4.862 4.340 0.000 0.000 0.250 88 Q C 1.101 176.986 176.000 -0.193 0.000 0.909 88 Q CA 0.096 55.779 55.803 -0.200 0.000 0.910 88 Q CB 1.756 30.412 28.738 -0.136 0.000 1.223 88 Q HN 0.872 nan 8.270 nan 0.000 0.432 89 A N 2.994 125.703 122.820 -0.185 0.000 1.917 89 A HA -0.213 4.107 4.320 0.000 0.000 0.219 89 A C 1.095 178.521 177.584 -0.263 0.000 1.182 89 A CA 1.861 53.769 52.037 -0.216 0.000 0.633 89 A CB -0.180 18.721 19.000 -0.165 0.000 0.819 89 A HN 0.684 nan 8.150 nan 0.000 0.448 90 D N 0.102 120.370 120.400 -0.221 0.000 2.351 90 D HA -0.077 4.563 4.640 0.000 0.000 0.216 90 D C 0.766 176.816 176.300 -0.416 0.000 0.968 90 D CA 0.685 54.528 54.000 -0.261 0.000 0.899 90 D CB -0.249 40.467 40.800 -0.140 0.000 0.907 90 D HN 0.443 nan 8.370 nan 0.000 0.514 91 N N -0.068 118.418 118.700 -0.356 0.000 2.205 91 N HA 0.085 4.826 4.740 0.000 0.000 0.201 91 N C 0.134 175.383 175.510 -0.435 0.000 1.128 91 N CA -0.026 52.847 53.050 -0.295 0.000 0.867 91 N CB 1.253 39.745 38.487 0.008 0.000 0.996 91 N HN 0.197 nan 8.380 nan 0.000 0.503 92 L N 1.343 122.228 121.223 -0.565 0.000 2.260 92 L HA 0.379 4.719 4.340 0.000 0.000 0.289 92 L C -0.800 175.731 176.870 -0.566 0.000 1.057 92 L CA -0.426 54.149 54.840 -0.441 0.000 0.811 92 L CB 0.265 42.062 42.059 -0.437 0.000 1.184 92 L HN -0.156 nan 8.230 nan 0.000 0.429 93 F N 4.093 123.895 119.950 -0.247 0.000 2.426 93 F HA 0.425 4.952 4.527 0.000 0.000 0.348 93 F C -1.930 173.767 175.800 -0.172 0.000 1.124 93 F CA -2.716 55.093 58.000 -0.320 0.000 1.008 93 F CB 0.985 39.514 39.000 -0.784 0.000 1.139 93 F HN 0.280 nan 8.300 nan 0.000 0.452 94 P HA -0.069 nan 4.420 nan 0.000 0.264 94 P C -0.040 177.286 177.300 0.044 0.000 1.183 94 P CA 0.348 63.335 63.100 -0.189 0.000 0.763 94 P CB 0.838 32.462 31.700 -0.126 0.000 0.807 95 L N 3.348 124.587 121.223 0.027 0.000 2.777 95 L HA 0.447 4.788 4.340 0.000 0.000 0.172 95 L C 0.655 177.561 176.870 0.059 0.000 1.179 95 L CA 1.608 56.536 54.840 0.147 0.000 0.859 95 L CB -0.065 42.123 42.059 0.216 0.000 1.269 95 L HN 0.423 nan 8.230 nan 0.000 0.511 96 T N -1.718 112.846 114.554 0.016 0.000 2.645 96 T HA 0.530 4.880 4.350 0.000 0.000 0.300 96 T C -1.883 172.873 174.700 0.094 0.000 1.210 96 T CA -0.081 62.032 62.100 0.022 0.000 1.034 96 T CB 0.815 69.638 68.868 -0.075 0.000 1.537 96 T HN 0.184 nan 8.240 nan 0.000 0.492 97 F N -0.142 119.785 119.950 -0.037 0.000 2.626 97 F HA 0.946 5.473 4.527 0.000 0.000 0.311 97 F C -0.762 175.046 175.800 0.012 0.000 1.088 97 F CA -1.290 56.697 58.000 -0.022 0.000 0.949 97 F CB 1.040 40.030 39.000 -0.016 0.000 1.322 97 F HN 0.731 nan 8.300 nan 0.000 0.461 98 A N 1.124 124.042 122.820 0.163 0.000 2.337 98 A HA 0.810 5.130 4.320 0.000 0.000 0.331 98 A C -0.918 176.842 177.584 0.294 0.000 1.137 98 A CA -0.648 51.445 52.037 0.093 0.000 0.807 98 A CB 1.412 20.446 19.000 0.057 0.000 1.250 98 A HN 1.046 nan 8.150 nan 0.000 0.468 99 S N 0.427 116.277 115.700 0.249 0.000 2.677 99 S HA 0.571 5.042 4.470 0.000 0.000 0.283 99 S C -1.539 173.187 174.600 0.210 0.000 1.159 99 S CA -0.452 57.960 58.200 0.354 0.000 1.001 99 S CB 0.563 64.045 63.200 0.470 0.000 1.032 99 S HN 0.826 nan 8.310 nan 0.000 0.487 100 H N 2.510 121.433 119.070 -0.246 0.000 3.083 100 H HA 0.381 4.937 4.556 0.000 0.000 0.339 100 H C -0.099 174.588 175.328 -1.069 0.000 1.020 100 H CA -0.402 55.328 56.048 -0.529 0.000 1.360 100 H CB 1.351 30.841 29.762 -0.453 0.000 1.811 100 H HN 0.830 nan 8.280 nan 0.000 0.493 101 G N 3.589 111.750 108.800 -1.064 0.000 2.370 101 G HA2 0.349 4.309 3.960 0.000 0.000 0.272 101 G HA3 0.349 4.309 3.960 0.000 0.000 0.272 101 G C -1.273 173.069 174.900 -0.929 0.000 1.208 101 G CA -0.032 44.565 45.100 -0.839 0.000 0.856 101 G HN 0.352 nan 8.290 nan 0.000 0.500 102 Y N -0.405 119.566 120.300 -0.548 0.000 2.650 102 Y HA 0.488 5.038 4.550 0.000 0.000 0.331 102 Y C 1.692 177.396 175.900 -0.326 0.000 1.082 102 Y CA -0.147 57.654 58.100 -0.500 0.000 1.171 102 Y CB 0.952 38.876 38.460 -0.893 0.000 1.326 102 Y HN 0.604 nan 8.280 nan 0.000 0.513 103 E N -0.600 119.597 120.200 -0.005 0.000 2.209 103 E HA -0.141 4.209 4.350 0.000 0.000 0.196 103 E C 1.548 178.169 176.600 0.036 0.000 0.993 103 E CA 2.046 58.452 56.400 0.009 0.000 0.819 103 E CB -0.504 29.217 29.700 0.034 0.000 0.745 103 E HN 0.614 nan 8.360 nan 0.000 0.477 104 T N -2.655 111.941 114.554 0.069 0.000 3.016 104 T HA 0.429 4.779 4.350 0.000 0.000 0.271 104 T C -0.053 174.838 174.700 0.318 0.000 0.968 104 T CA 0.387 62.598 62.100 0.184 0.000 0.891 104 T CB -0.255 68.750 68.868 0.227 0.000 1.149 104 T HN 0.678 nan 8.240 nan 0.000 0.524 105 F N -0.458 119.571 119.950 0.131 0.000 2.741 105 F HA 0.698 5.225 4.527 0.000 0.000 0.311 105 F C -1.358 174.561 175.800 0.198 0.000 1.149 105 F CA -1.598 56.492 58.000 0.149 0.000 0.930 105 F CB 0.721 39.795 39.000 0.123 0.000 1.312 105 F HN -0.012 nan 8.300 nan 0.000 0.450 106 H N 1.492 120.703 119.070 0.234 0.000 2.459 106 H HA 0.665 5.221 4.556 0.001 0.000 0.332 106 H C -1.418 174.103 175.328 0.321 0.000 1.094 106 H CA -0.846 55.275 56.048 0.121 0.000 1.224 106 H CB 1.759 31.562 29.762 0.068 0.000 1.449 106 H HN 0.841 nan 8.280 nan 0.000 0.484 107 L N 5.959 127.239 121.223 0.095 0.000 2.275 107 L HA 0.341 4.681 4.340 0.000 0.000 0.288 107 L C -1.660 175.406 176.870 0.328 0.000 1.046 107 L CA -0.681 54.361 54.840 0.337 0.000 0.805 107 L CB 0.730 43.035 42.059 0.411 0.000 1.193 107 L HN 0.596 nan 8.230 nan 0.000 0.426 108 L N 6.638 128.054 121.223 0.321 0.000 2.305 108 L HA 0.606 4.946 4.340 0.000 0.000 0.284 108 L C -0.837 176.161 176.870 0.214 0.000 1.013 108 L CA -0.203 54.798 54.840 0.267 0.000 0.819 108 L CB 1.320 43.484 42.059 0.175 0.000 1.227 108 L HN 0.827 nan 8.230 nan 0.000 0.417 109 M N 8.142 127.884 119.600 0.236 0.000 1.987 109 M HA 0.535 5.015 4.480 0.000 0.000 0.298 109 M C -2.592 173.820 176.300 0.187 0.000 0.892 109 M CA -1.625 53.790 55.300 0.192 0.000 0.885 109 M CB 1.456 34.163 32.600 0.179 0.000 1.469 109 M HN 0.363 nan 8.290 nan 0.000 0.389 110 P HA 0.143 nan 4.420 nan 0.000 0.271 110 P C -1.299 176.016 177.300 0.025 0.000 1.226 110 P CA -0.275 62.863 63.100 0.063 0.000 0.765 110 P CB 0.585 32.274 31.700 -0.017 0.000 0.835 111 L N 5.796 126.991 121.223 -0.047 0.000 2.282 111 L HA 0.448 4.788 4.340 0.000 0.000 0.288 111 L C -1.110 175.692 176.870 -0.114 0.000 1.033 111 L CA -0.523 54.273 54.840 -0.073 0.000 0.807 111 L CB 0.241 42.202 42.059 -0.163 0.000 1.209 111 L HN 0.250 nan 8.230 nan 0.000 0.423 112 Y N 4.486 124.776 120.300 -0.017 0.000 2.496 112 Y HA 0.570 5.120 4.550 0.000 0.000 0.331 112 Y C -0.175 175.775 175.900 0.084 0.000 1.140 112 Y CA -0.401 57.704 58.100 0.009 0.000 1.166 112 Y CB 1.568 39.998 38.460 -0.051 0.000 1.249 112 Y HN 0.587 nan 8.280 nan 0.000 0.479 113 F N 0.182 120.275 119.950 0.239 0.000 2.538 113 F HA 0.771 5.298 4.527 0.000 0.000 0.325 113 F C -1.017 174.956 175.800 0.288 0.000 1.066 113 F CA -1.810 56.308 58.000 0.198 0.000 0.946 113 F CB 1.316 40.400 39.000 0.140 0.000 1.199 113 F HN 0.514 nan 8.300 nan 0.000 0.473 114 C N 2.934 122.479 119.300 0.407 0.000 2.716 114 C HA 0.573 5.033 4.460 0.000 0.000 0.366 114 C C 0.367 175.620 174.990 0.438 0.000 1.073 114 C CA 0.275 59.495 59.018 0.336 0.000 1.260 114 C CB 0.683 28.535 27.740 0.187 0.000 1.755 114 C HN 1.150 nan 8.230 nan 0.000 0.475 115 S N 2.917 118.857 115.700 0.400 0.000 2.559 115 S HA 0.345 4.815 4.470 0.000 0.000 0.226 115 S C 0.026 174.533 174.600 -0.156 0.000 1.000 115 S CA -0.039 58.264 58.200 0.172 0.000 0.948 115 S CB -0.211 63.004 63.200 0.024 0.000 0.870 115 S HN 0.874 nan 8.310 nan 0.000 0.497 116 H N 1.497 120.724 119.070 0.262 0.000 2.991 116 H HA 0.451 5.007 4.556 0.000 0.000 0.304 116 H C -1.338 174.069 175.328 0.132 0.000 1.040 116 H CA -0.513 55.585 56.048 0.083 0.000 1.410 116 H CB 0.693 30.515 29.762 0.099 0.000 1.529 116 H HN 0.563 nan 8.280 nan 0.000 0.509 117 Y N -0.121 120.258 120.300 0.132 0.000 2.670 117 Y HA 0.614 5.164 4.550 0.001 0.000 0.334 117 Y C -1.354 174.605 175.900 0.099 0.000 1.185 117 Y CA -1.298 56.854 58.100 0.087 0.000 1.053 117 Y CB 1.101 39.612 38.460 0.085 0.000 1.298 117 Y HN -0.027 nan 8.280 nan 0.000 0.459 118 K N 1.001 121.571 120.400 0.284 0.000 2.267 118 K HA 0.806 5.127 4.320 0.000 0.000 0.246 118 K C -0.095 176.686 176.600 0.302 0.000 0.954 118 K CA -0.135 56.285 56.287 0.222 0.000 0.824 118 K CB 1.450 34.094 32.500 0.240 0.000 1.167 118 K HN 1.320 nan 8.250 nan 0.000 0.431 119 G N -0.464 108.462 108.800 0.211 0.000 2.555 119 G HA2 -0.113 3.848 3.960 0.000 0.000 0.686 119 G HA3 -0.113 3.848 3.960 0.000 0.000 0.686 119 G C -1.476 173.555 174.900 0.219 0.000 1.275 119 G CA -0.920 44.294 45.100 0.191 0.000 0.871 119 G HN 0.282 nan 8.290 nan 0.000 0.603 120 V N 1.303 121.319 119.914 0.169 0.000 2.347 120 V HA 0.683 4.803 4.120 0.000 0.000 0.280 120 V C 1.120 177.332 176.094 0.197 0.000 1.021 120 V CA -0.036 62.374 62.300 0.184 0.000 0.847 120 V CB 1.034 32.928 31.823 0.118 0.000 0.990 120 V HN 2.096 nan 8.190 nan 0.000 0.444 121 A N 5.018 128.002 122.820 0.274 0.000 2.548 121 A HA 0.368 4.688 4.320 0.000 0.000 0.247 121 A C 0.082 177.769 177.584 0.172 0.000 1.067 121 A CA 0.421 52.588 52.037 0.217 0.000 0.757 121 A CB 0.071 19.236 19.000 0.275 0.000 0.996 121 A HN 0.873 nan 8.150 nan 0.000 0.504 122 Q N 2.225 122.086 119.800 0.102 0.000 2.345 122 Q HA 0.494 4.834 4.340 0.000 0.000 0.275 122 Q C -0.085 175.941 176.000 0.042 0.000 1.063 122 Q CA -0.474 55.375 55.803 0.077 0.000 0.819 122 Q CB 1.864 30.643 28.738 0.068 0.000 1.356 122 Q HN 0.878 nan 8.270 nan 0.000 0.418 123 G N 3.166 111.985 108.800 0.032 0.000 2.778 123 G HA2 0.085 4.045 3.960 0.000 0.000 0.287 123 G HA3 0.085 4.045 3.960 0.000 0.000 0.287 123 G C 0.386 175.289 174.900 0.006 0.000 0.747 123 G CA -0.234 44.871 45.100 0.009 0.000 1.961 123 G HN 0.673 nan 8.290 nan 0.000 0.539 124 R N 0.737 121.240 120.500 0.005 0.000 2.237 124 R HA -0.024 4.317 4.340 0.000 0.000 0.219 124 R C 0.996 177.293 176.300 -0.004 0.000 1.080 124 R CA 0.815 56.917 56.100 0.005 0.000 0.995 124 R CB 0.384 30.689 30.300 0.008 0.000 0.875 124 R HN 0.520 nan 8.270 nan 0.000 0.462 125 E N -0.345 119.848 120.200 -0.013 0.000 2.585 125 E HA 0.134 4.484 4.350 0.000 0.000 0.206 125 E C 0.299 176.883 176.600 -0.026 0.000 1.007 125 E CA 0.025 56.413 56.400 -0.020 0.000 1.028 125 E CB 1.131 30.816 29.700 -0.026 0.000 1.087 125 E HN 0.413 nan 8.360 nan 0.000 0.455 126 G N 2.422 111.211 108.800 -0.019 0.000 2.155 126 G HA2 -0.327 3.634 3.960 0.000 0.000 0.257 126 G HA3 -0.327 3.634 3.960 0.000 0.000 0.257 126 G C 0.429 175.309 174.900 -0.034 0.000 0.983 126 G CA 0.779 45.867 45.100 -0.021 0.000 0.676 126 G HN 0.370 nan 8.290 nan 0.000 0.528 127 Q N 0.366 120.140 119.800 -0.044 0.000 2.249 127 Q HA 0.444 4.784 4.340 0.000 0.000 0.226 127 Q C -0.263 175.704 176.000 -0.055 0.000 0.983 127 Q CA -0.506 55.253 55.803 -0.074 0.000 0.930 127 Q CB 0.660 29.343 28.738 -0.091 0.000 1.193 127 Q HN 0.239 nan 8.270 nan 0.000 0.508 128 N N 0.451 119.096 118.700 -0.093 0.000 2.487 128 N HA 0.489 5.229 4.740 0.000 0.000 0.292 128 N C -0.875 174.699 175.510 0.106 0.000 1.108 128 N CA -0.444 52.608 53.050 0.003 0.000 0.956 128 N CB 0.987 39.465 38.487 -0.014 0.000 1.176 128 N HN 0.395 nan 8.380 nan 0.000 0.484 129 L N 1.067 122.403 121.223 0.188 0.000 2.362 129 L HA 0.485 4.825 4.340 0.000 0.000 0.271 129 L C -0.065 176.853 176.870 0.081 0.000 1.002 129 L CA -0.307 54.598 54.840 0.108 0.000 0.818 129 L CB 1.512 43.570 42.059 -0.001 0.000 1.298 129 L HN 0.393 nan 8.230 nan 0.000 0.420 130 K N 2.378 122.699 120.400 -0.132 0.000 2.615 130 K HA 0.296 4.616 4.320 0.000 0.000 0.249 130 K C -1.933 174.440 176.600 -0.379 0.000 0.977 130 K CA -0.502 55.594 56.287 -0.319 0.000 0.833 130 K CB 1.127 33.146 32.500 -0.801 0.000 1.208 130 K HN 0.460 nan 8.250 nan 0.000 0.443 131 W N 5.756 126.949 121.300 -0.179 0.000 2.358 131 W HA 0.386 5.046 4.660 0.001 0.000 0.307 131 W C -0.007 176.387 176.519 -0.209 0.000 1.203 131 W CA -0.373 56.874 57.345 -0.163 0.000 1.279 131 W CB 0.540 29.933 29.460 -0.112 0.000 1.264 131 W HN 0.285 nan 8.180 nan 0.000 0.474 132 I N 4.235 124.794 120.570 -0.017 0.000 2.447 132 I HA 0.228 4.398 4.170 0.000 0.000 0.287 132 I C -0.249 175.889 176.117 0.035 0.000 1.023 132 I CA -1.162 60.099 61.300 -0.064 0.000 1.083 132 I CB 0.981 38.809 38.000 -0.286 0.000 1.245 132 I HN 0.099 nan 8.210 nan 0.000 0.434 133 F N 5.472 125.448 119.950 0.042 0.000 2.635 133 F HA -0.042 4.485 4.527 0.000 0.000 0.379 133 F C 1.606 177.435 175.800 0.050 0.000 1.094 133 F CA 0.726 58.757 58.000 0.051 0.000 1.300 133 F CB 0.394 39.418 39.000 0.039 0.000 1.035 133 F HN 0.474 nan 8.300 nan 0.000 0.581 134 I N 2.712 123.420 120.570 0.231 0.000 2.194 134 I HA -0.419 3.752 4.170 0.000 0.000 0.246 134 I C 1.816 178.022 176.117 0.147 0.000 1.093 134 I CA 1.370 62.764 61.300 0.158 0.000 1.355 134 I CB -0.167 37.904 38.000 0.118 0.000 1.046 134 I HN 0.601 nan 8.210 nan 0.000 0.413 135 N N 0.452 119.248 118.700 0.159 0.000 2.512 135 N HA -0.125 4.615 4.740 0.000 0.000 0.183 135 N C 0.899 176.468 175.510 0.099 0.000 1.073 135 N CA 0.935 54.046 53.050 0.101 0.000 0.911 135 N CB -0.259 38.266 38.487 0.063 0.000 0.964 135 N HN 0.390 nan 8.380 nan 0.000 0.447 136 D N 0.051 120.538 120.400 0.145 0.000 2.339 136 D HA 0.113 4.753 4.640 0.000 0.000 0.217 136 D C 1.925 178.343 176.300 0.198 0.000 1.050 136 D CA -0.091 54.004 54.000 0.158 0.000 0.856 136 D CB 0.328 41.252 40.800 0.207 0.000 0.922 136 D HN 0.221 nan 8.370 nan 0.000 0.518 137 L N 1.308 122.620 121.223 0.148 0.000 2.042 137 L HA -0.202 4.139 4.340 0.000 0.000 0.210 137 L C 1.824 178.789 176.870 0.158 0.000 1.076 137 L CA 1.402 56.317 54.840 0.126 0.000 0.749 137 L CB -0.395 41.705 42.059 0.068 0.000 0.893 137 L HN 0.031 nan 8.230 nan 0.000 0.432 138 D N -0.440 120.024 120.400 0.106 0.000 2.378 138 D HA -0.148 4.493 4.640 0.000 0.000 0.227 138 D C 1.580 177.899 176.300 0.032 0.000 1.012 138 D CA 0.652 54.694 54.000 0.070 0.000 0.905 138 D CB -0.215 40.614 40.800 0.049 0.000 0.895 138 D HN 0.239 nan 8.370 nan 0.000 0.532 139 K N -0.948 119.464 120.400 0.021 0.000 2.288 139 K HA -0.022 4.298 4.320 0.000 0.000 0.201 139 K C -0.117 176.261 176.600 -0.370 0.000 1.048 139 K CA 0.489 56.667 56.287 -0.181 0.000 0.956 139 K CB 0.022 32.357 32.500 -0.275 0.000 0.746 139 K HN 0.245 nan 8.250 nan 0.000 0.461 140 Y N 0.969 121.239 120.300 -0.051 0.000 2.361 140 Y HA 0.231 4.781 4.550 0.000 0.000 0.332 140 Y C -2.182 173.743 175.900 0.042 0.000 1.101 140 Y CA -3.286 54.788 58.100 -0.044 0.000 1.137 140 Y CB 0.594 38.946 38.460 -0.180 0.000 1.207 140 Y HN -0.097 nan 8.280 nan 0.000 0.463 141 P HA 0.166 nan 4.420 nan 0.000 0.267 141 P C -0.837 176.589 177.300 0.210 0.000 1.209 141 P CA 0.390 63.600 63.100 0.182 0.000 0.763 141 P CB 0.406 32.213 31.700 0.178 0.000 0.816 142 M N 4.065 123.735 119.600 0.118 0.000 2.550 142 M HA 0.429 4.909 4.480 0.000 0.000 0.292 142 M C -2.621 173.706 176.300 0.046 0.000 1.221 142 M CA -2.532 52.816 55.300 0.079 0.000 0.873 142 M CB 2.474 35.102 32.600 0.048 0.000 1.727 142 M HN 0.037 nan 8.290 nan 0.000 0.459 143 P HA 0.002 nan 4.420 nan 0.000 0.268 143 P C 0.156 177.459 177.300 0.004 0.000 1.208 143 P CA 0.048 63.163 63.100 0.025 0.000 0.777 143 P CB 0.514 32.234 31.700 0.033 0.000 0.875 144 E N 1.747 121.938 120.200 -0.014 0.000 2.118 144 E HA -0.213 4.137 4.350 0.000 0.000 0.195 144 E C 1.893 178.366 176.600 -0.212 0.000 0.992 144 E CA 1.832 58.191 56.400 -0.068 0.000 0.804 144 E CB -0.744 28.945 29.700 -0.018 0.000 0.741 144 E HN 0.521 nan 8.360 nan 0.000 0.458 145 A N 1.513 124.133 122.820 -0.334 0.000 1.930 145 A HA -0.176 4.144 4.320 0.000 0.000 0.217 145 A C 1.666 179.203 177.584 -0.079 0.000 1.175 145 A CA 1.701 53.515 52.037 -0.372 0.000 0.627 145 A CB -0.319 18.537 19.000 -0.241 0.000 0.815 145 A HN 0.056 nan 8.150 nan 0.000 0.443 146 D N -0.338 120.075 120.400 0.021 0.000 2.269 146 D HA -0.045 4.595 4.640 0.000 0.000 0.208 146 D C 1.869 178.256 176.300 0.145 0.000 0.963 146 D CA 0.901 54.993 54.000 0.153 0.000 0.864 146 D CB -0.075 40.826 40.800 0.169 0.000 0.936 146 D HN 0.465 nan 8.370 nan 0.000 0.505 147 K N 0.187 120.623 120.400 0.059 0.000 2.097 147 K HA -0.050 4.270 4.320 0.000 0.000 0.205 147 K C -0.767 175.868 176.600 0.058 0.000 1.050 147 K CA 0.851 57.175 56.287 0.062 0.000 0.938 147 K CB -0.811 31.709 32.500 0.034 0.000 0.718 147 K HN 0.185 nan 8.250 nan 0.000 0.442 148 P HA -0.129 nan 4.420 nan 0.000 0.218 148 P C 1.227 178.539 177.300 0.020 0.000 1.148 148 P CA 1.087 64.193 63.100 0.010 0.000 0.822 148 P CB -0.004 31.682 31.700 -0.022 0.000 0.784 149 L N -1.466 119.791 121.223 0.057 0.000 2.093 149 L HA -0.130 4.210 4.340 0.000 0.000 0.208 149 L C 2.370 179.309 176.870 0.114 0.000 1.085 149 L CA 1.087 55.960 54.840 0.056 0.000 0.755 149 L CB -1.139 40.960 42.059 0.066 0.000 0.904 149 L HN -0.137 nan 8.230 nan 0.000 0.435 150 V N -0.460 119.570 119.914 0.195 0.000 2.287 150 V HA -0.310 3.811 4.120 0.000 0.000 0.248 150 V C 2.651 178.807 176.094 0.102 0.000 1.053 150 V CA 1.629 64.044 62.300 0.191 0.000 1.027 150 V CB -0.536 31.380 31.823 0.155 0.000 0.646 150 V HN 0.484 nan 8.190 nan 0.000 0.447 151 Q N -0.342 119.496 119.800 0.063 0.000 2.096 151 Q HA -0.158 4.182 4.340 0.000 0.000 0.204 151 Q C 2.351 178.361 176.000 0.018 0.000 0.982 151 Q CA 1.713 57.535 55.803 0.033 0.000 0.850 151 Q CB -0.894 27.854 28.738 0.016 0.000 0.901 151 Q HN 0.584 nan 8.270 nan 0.000 0.422 152 V N 0.831 120.749 119.914 0.007 0.000 2.407 152 V HA -0.219 3.901 4.120 0.000 0.000 0.248 152 V C 2.296 178.384 176.094 -0.010 0.000 1.055 152 V CA 1.145 63.438 62.300 -0.012 0.000 1.049 152 V CB -0.570 31.233 31.823 -0.032 0.000 0.662 152 V HN 0.209 nan 8.190 nan 0.000 0.455 153 L N 0.018 121.247 121.223 0.011 0.000 2.046 153 L HA -0.140 4.200 4.340 0.000 0.000 0.208 153 L C 2.382 179.255 176.870 0.005 0.000 1.077 153 L CA 1.851 56.695 54.840 0.006 0.000 0.747 153 L CB -0.959 41.143 42.059 0.072 0.000 0.896 153 L HN 0.287 nan 8.230 nan 0.000 0.432 154 K N -0.287 120.130 120.400 0.028 0.000 2.032 154 K HA -0.160 4.160 4.320 0.000 0.000 0.209 154 K C 1.629 178.231 176.600 0.003 0.000 1.048 154 K CA 1.751 58.053 56.287 0.025 0.000 0.927 154 K CB -0.306 32.214 32.500 0.033 0.000 0.712 154 K HN 0.542 nan 8.250 nan 0.000 0.441 155 N N -0.274 118.423 118.700 -0.005 0.000 2.459 155 N HA -0.117 4.623 4.740 0.000 0.000 0.181 155 N C 1.213 176.705 175.510 -0.030 0.000 1.046 155 N CA 0.769 53.811 53.050 -0.014 0.000 0.904 155 N CB -0.420 38.060 38.487 -0.012 0.000 0.964 155 N HN 0.055 nan 8.380 nan 0.000 0.444 156 F N 0.000 119.921 119.950 -0.049 0.000 2.286 156 F HA 0.000 4.527 4.527 0.000 0.000 0.279 156 F CA 0.000 57.950 58.000 -0.083 0.000 1.383 156 F CB 0.000 38.921 39.000 -0.132 0.000 1.145 156 F HN 0.000 nan 8.300 nan 0.000 0.574