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 3kln_1_C DATA FIRST_RESID 4 DATA SEQUENCE ENKLNVRMLS DVCMQSRLLK EALESKLPLA LEITPFSELW LEENKPESRS DATA SEQUENCE IQMLVIDYSR ISDDVLTDYS SFKHISCPDA KEVIINCPQD IEHKLLFKWN DATA SEQUENCE NLAGVFYIDD DMDTLIKGMS KILQDEMWLT RKLAQEYILH YRAGNSVVTS DATA SEQUENCE QMYAKLTKRE QQIIKLLGSG ASNIEIADKL FVSENTVKTH LHNVFKKINA DATA SEQUENCE KNRLQALIWA KNN 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.595 176.600 -0.008 0.000 1.382 4 E CA 0.000 56.395 56.400 -0.009 0.000 0.976 4 E CB 0.000 29.695 29.700 -0.008 0.000 0.812 5 N N 0.954 119.649 118.700 -0.009 0.000 2.457 5 N HA 0.036 4.776 4.740 -0.001 0.000 0.180 5 N C 0.038 175.542 175.510 -0.009 0.000 1.050 5 N CA 0.708 53.753 53.050 -0.009 0.000 0.906 5 N CB 0.330 38.812 38.487 -0.009 0.000 0.968 5 N HN 0.219 nan 8.380 nan 0.000 0.445 6 K N 0.335 120.729 120.400 -0.010 0.000 2.087 6 K HA 0.205 4.525 4.320 -0.001 0.000 0.255 6 K C -0.442 176.152 176.600 -0.009 0.000 0.988 6 K CA -0.800 55.481 56.287 -0.011 0.000 0.915 6 K CB 1.285 33.777 32.500 -0.013 0.000 1.043 6 K HN -0.141 nan 8.250 nan 0.000 0.457 7 L N 2.596 123.813 121.223 -0.010 0.000 2.410 7 L HA 0.053 4.393 4.340 -0.001 0.000 0.273 7 L C -0.194 176.673 176.870 -0.005 0.000 1.152 7 L CA 0.273 55.109 54.840 -0.006 0.000 0.855 7 L CB 0.157 42.212 42.059 -0.006 0.000 1.129 7 L HN 0.481 nan 8.230 nan 0.000 0.463 8 N N 4.399 123.099 118.700 -0.001 0.000 2.415 8 N HA 0.153 4.892 4.740 -0.001 0.000 0.250 8 N C -1.279 174.237 175.510 0.009 0.000 1.127 8 N CA -0.095 52.957 53.050 0.003 0.000 0.945 8 N CB 0.257 38.746 38.487 0.005 0.000 1.196 8 N HN 0.362 nan 8.380 nan 0.000 0.499 9 V N 3.405 123.321 119.914 0.003 0.000 2.513 9 V HA 0.468 4.587 4.120 -0.001 0.000 0.299 9 V C 0.257 176.353 176.094 0.003 0.000 1.035 9 V CA -0.901 61.402 62.300 0.005 0.000 0.889 9 V CB 1.649 33.465 31.823 -0.010 0.000 0.988 9 V HN 0.501 nan 8.190 nan 0.000 0.440 10 R N 4.086 124.595 120.500 0.014 0.000 2.409 10 R HA 0.572 4.912 4.340 -0.001 0.000 0.313 10 R C -0.830 175.450 176.300 -0.033 0.000 0.953 10 R CA -0.428 55.671 56.100 -0.002 0.000 0.849 10 R CB 1.372 31.696 30.300 0.040 0.000 1.171 10 R HN 0.806 nan 8.270 nan 0.000 0.458 11 M N 5.590 125.150 119.600 -0.066 0.000 2.084 11 M HA 0.313 4.792 4.480 -0.001 0.000 0.351 11 M C -1.013 175.185 176.300 -0.170 0.000 1.240 11 M CA -0.860 54.383 55.300 -0.095 0.000 1.083 11 M CB 0.604 33.157 32.600 -0.078 0.000 1.593 11 M HN 0.502 nan 8.290 nan 0.000 0.463 12 L N 4.808 125.874 121.223 -0.262 0.000 2.404 12 L HA 0.365 4.705 4.340 -0.001 0.000 0.277 12 L C -0.055 176.510 176.870 -0.508 0.000 1.184 12 L CA 0.526 55.031 54.840 -0.558 0.000 1.013 12 L CB -0.582 40.926 42.059 -0.918 0.000 1.318 12 L HN 0.747 nan 8.230 nan 0.000 0.435 13 S N 0.684 116.219 115.700 -0.275 0.000 2.688 13 S HA 0.617 5.087 4.470 -0.001 0.000 0.275 13 S C -1.575 172.997 174.600 -0.047 0.000 1.175 13 S CA -0.833 57.316 58.200 -0.085 0.000 0.818 13 S CB 1.106 64.284 63.200 -0.037 0.000 1.157 13 S HN 0.568 nan 8.310 nan 0.000 0.482 14 D N 0.994 121.402 120.400 0.014 0.000 2.313 14 D HA 0.401 5.041 4.640 -0.001 0.000 0.247 14 D C 0.372 176.667 176.300 -0.008 0.000 1.094 14 D CA -0.519 53.487 54.000 0.011 0.000 0.925 14 D CB 0.824 41.645 40.800 0.035 0.000 1.188 14 D HN 0.440 nan 8.370 nan 0.000 0.430 15 V N -0.348 119.560 119.914 -0.011 0.000 2.481 15 V HA 0.763 4.883 4.120 -0.001 0.000 0.286 15 V C -0.071 176.019 176.094 -0.007 0.000 1.042 15 V CA -0.309 61.981 62.300 -0.016 0.000 0.928 15 V CB -0.032 31.777 31.823 -0.022 0.000 0.986 15 V HN 1.258 nan 8.190 nan 0.000 0.462 16 C N 4.626 123.921 119.300 -0.009 0.000 3.056 16 C HA 0.348 4.807 4.460 -0.001 0.000 0.336 16 C C 1.032 176.017 174.990 -0.007 0.000 1.356 16 C CA -0.244 58.771 59.018 -0.004 0.000 1.216 16 C CB 0.695 28.435 27.740 0.001 0.000 1.391 16 C HN 0.944 nan 8.230 nan 0.000 0.445 17 M N 0.678 120.275 119.600 -0.005 0.000 2.110 17 M HA -0.221 4.259 4.480 -0.001 0.000 0.257 17 M C 2.138 178.432 176.300 -0.010 0.000 1.071 17 M CA 2.568 57.863 55.300 -0.007 0.000 1.096 17 M CB -0.936 31.661 32.600 -0.005 0.000 1.300 17 M HN 0.951 nan 8.290 nan 0.000 0.411 18 Q N -0.339 119.457 119.800 -0.007 0.000 2.002 18 Q HA -0.130 4.209 4.340 -0.001 0.000 0.204 18 Q C 2.162 178.152 176.000 -0.016 0.000 0.988 18 Q CA 2.166 57.964 55.803 -0.010 0.000 0.843 18 Q CB -0.615 28.121 28.738 -0.004 0.000 0.908 18 Q HN 0.384 nan 8.270 nan 0.000 0.420 19 S N 0.187 115.878 115.700 -0.015 0.000 2.368 19 S HA -0.226 4.244 4.470 -0.001 0.000 0.226 19 S C 1.820 176.403 174.600 -0.029 0.000 1.044 19 S CA 1.613 59.799 58.200 -0.023 0.000 1.062 19 S CB -0.215 62.972 63.200 -0.021 0.000 0.931 19 S HN 0.299 nan 8.310 nan 0.000 0.440 20 R N 0.036 120.521 120.500 -0.025 0.000 2.148 20 R HA -0.001 4.338 4.340 -0.001 0.000 0.227 20 R C 2.114 178.397 176.300 -0.028 0.000 1.103 20 R CA 0.739 56.823 56.100 -0.027 0.000 0.983 20 R CB -0.323 29.964 30.300 -0.022 0.000 0.874 20 R HN 0.260 nan 8.270 nan 0.000 0.451 21 L N 0.640 121.847 121.223 -0.026 0.000 2.109 21 L HA -0.073 4.266 4.340 -0.001 0.000 0.207 21 L C 1.911 178.760 176.870 -0.035 0.000 1.086 21 L CA 1.402 56.226 54.840 -0.027 0.000 0.760 21 L CB -0.461 41.585 42.059 -0.022 0.000 0.910 21 L HN 0.124 nan 8.230 nan 0.000 0.437 22 L N -0.086 121.113 121.223 -0.040 0.000 2.072 22 L HA -0.141 4.198 4.340 -0.001 0.000 0.205 22 L C 2.557 179.391 176.870 -0.060 0.000 1.079 22 L CA 2.099 56.906 54.840 -0.054 0.000 0.752 22 L CB -0.929 41.097 42.059 -0.056 0.000 0.906 22 L HN 0.427 nan 8.230 nan 0.000 0.436 23 K N 0.368 120.737 120.400 -0.051 0.000 2.059 23 K HA -0.291 4.029 4.320 -0.001 0.000 0.212 23 K C 1.838 178.410 176.600 -0.047 0.000 1.050 23 K CA 2.296 58.553 56.287 -0.050 0.000 0.927 23 K CB -0.443 32.032 32.500 -0.042 0.000 0.714 23 K HN 0.718 nan 8.250 nan 0.000 0.447 24 E N -0.239 119.936 120.200 -0.042 0.000 2.299 24 E HA 0.005 4.354 4.350 -0.001 0.000 0.193 24 E C 1.875 178.449 176.600 -0.043 0.000 0.998 24 E CA 0.620 56.997 56.400 -0.038 0.000 0.851 24 E CB -0.068 29.614 29.700 -0.031 0.000 0.795 24 E HN 0.386 nan 8.360 nan 0.000 0.492 25 A N 1.712 124.503 122.820 -0.049 0.000 1.898 25 A HA -0.050 4.269 4.320 -0.001 0.000 0.216 25 A C 2.244 179.787 177.584 -0.068 0.000 1.181 25 A CA 1.062 53.066 52.037 -0.056 0.000 0.620 25 A CB -0.694 18.270 19.000 -0.060 0.000 0.819 25 A HN 0.288 nan 8.150 nan 0.000 0.442 26 L N -0.702 120.474 121.223 -0.077 0.000 2.046 26 L HA -0.187 4.152 4.340 -0.001 0.000 0.208 26 L C 2.449 179.278 176.870 -0.068 0.000 1.077 26 L CA 1.595 56.382 54.840 -0.087 0.000 0.747 26 L CB -0.464 41.538 42.059 -0.095 0.000 0.896 26 L HN 0.451 nan 8.230 nan 0.000 0.432 27 E N -0.959 119.208 120.200 -0.055 0.000 2.418 27 E HA -0.118 4.232 4.350 -0.001 0.000 0.197 27 E C 2.136 178.712 176.600 -0.040 0.000 1.026 27 E CA 0.441 56.815 56.400 -0.044 0.000 0.862 27 E CB 0.167 29.845 29.700 -0.037 0.000 0.799 27 E HN 0.297 nan 8.360 nan 0.000 0.518 28 S N 0.175 115.849 115.700 -0.043 0.000 2.446 28 S HA -0.006 4.464 4.470 -0.001 0.000 0.225 28 S C 1.446 176.022 174.600 -0.039 0.000 1.016 28 S CA 0.871 59.048 58.200 -0.038 0.000 0.943 28 S CB 0.227 63.404 63.200 -0.038 0.000 0.786 28 S HN 0.047 nan 8.310 nan 0.000 0.508 29 K N -0.199 120.172 120.400 -0.048 0.000 2.412 29 K HA 0.399 4.718 4.320 -0.001 0.000 0.202 29 K C -0.397 176.173 176.600 -0.051 0.000 1.102 29 K CA 0.172 56.430 56.287 -0.049 0.000 1.027 29 K CB 0.731 33.196 32.500 -0.059 0.000 0.931 29 K HN 0.164 nan 8.250 nan 0.000 0.557 30 L N 0.693 121.884 121.223 -0.052 0.000 2.354 30 L HA 0.465 4.804 4.340 -0.001 0.000 0.264 30 L C -2.415 174.432 176.870 -0.039 0.000 1.008 30 L CA -2.354 52.457 54.840 -0.049 0.000 0.819 30 L CB 1.814 43.835 42.059 -0.063 0.000 1.339 30 L HN -0.264 nan 8.230 nan 0.000 0.420 31 P HA 0.193 nan 4.420 nan 0.000 0.218 31 P C -1.415 175.871 177.300 -0.023 0.000 1.793 31 P CA -0.124 62.962 63.100 -0.024 0.000 0.941 31 P CB -0.375 31.314 31.700 -0.019 0.000 1.919 32 L N -2.486 118.721 121.223 -0.027 0.000 2.409 32 L HA 0.932 5.271 4.340 -0.001 0.000 0.262 32 L C -0.571 176.284 176.870 -0.024 0.000 0.992 32 L CA -1.686 53.139 54.840 -0.024 0.000 0.817 32 L CB 1.267 43.309 42.059 -0.028 0.000 1.350 32 L HN -0.154 nan 8.230 nan 0.000 0.411 33 A N 3.241 126.049 122.820 -0.020 0.000 2.322 33 A HA 0.721 5.040 4.320 -0.001 0.000 0.327 33 A C -0.730 176.842 177.584 -0.019 0.000 1.394 33 A CA -0.299 51.727 52.037 -0.019 0.000 0.921 33 A CB 0.161 19.151 19.000 -0.015 0.000 1.153 33 A HN 0.878 nan 8.150 nan 0.000 0.523 34 L N 1.738 122.946 121.223 -0.025 0.000 2.309 34 L HA 0.760 5.099 4.340 -0.001 0.000 0.282 34 L C -0.545 176.308 176.870 -0.029 0.000 1.036 34 L CA -0.418 54.405 54.840 -0.028 0.000 0.806 34 L CB 1.629 43.666 42.059 -0.037 0.000 1.220 34 L HN 0.614 nan 8.230 nan 0.000 0.429 35 E N 3.797 123.980 120.200 -0.030 0.000 2.266 35 E HA 0.529 4.878 4.350 -0.001 0.000 0.268 35 E C -1.186 175.384 176.600 -0.049 0.000 0.879 35 E CA -0.301 56.079 56.400 -0.034 0.000 0.762 35 E CB 2.162 31.846 29.700 -0.026 0.000 1.199 35 E HN 0.441 nan 8.360 nan 0.000 0.422 36 I N 2.102 122.639 120.570 -0.056 0.000 2.336 36 I HA 0.388 4.558 4.170 -0.001 0.000 0.292 36 I C -0.247 175.816 176.117 -0.091 0.000 0.991 36 I CA -0.350 60.904 61.300 -0.076 0.000 1.227 36 I CB 1.660 39.621 38.000 -0.064 0.000 1.366 36 I HN 0.235 nan 8.210 nan 0.000 0.466 37 T N 6.660 121.134 114.554 -0.134 0.000 2.848 37 T HA 0.403 4.753 4.350 -0.001 0.000 0.285 37 T C -2.606 171.972 174.700 -0.203 0.000 0.995 37 T CA -1.422 60.584 62.100 -0.158 0.000 0.970 37 T CB 2.041 70.795 68.868 -0.190 0.000 0.976 37 T HN 0.222 nan 8.240 nan 0.000 0.441 38 P HA 0.302 nan 4.420 nan 0.000 0.275 38 P C 0.380 177.630 177.300 -0.083 0.000 1.228 38 P CA -0.571 62.475 63.100 -0.090 0.000 0.786 38 P CB 0.464 32.164 31.700 -0.000 0.000 0.927 39 F N 0.874 120.824 119.950 -0.000 0.000 2.154 39 F HA -0.244 4.282 4.527 -0.001 0.000 0.301 39 F C 2.556 178.397 175.800 0.069 0.000 1.087 39 F CA 2.445 60.460 58.000 0.025 0.000 1.274 39 F CB -1.169 37.847 39.000 0.027 0.000 1.009 39 F HN 0.300 nan 8.300 nan 0.000 0.485 40 S N -0.583 115.277 115.700 0.267 0.000 2.383 40 S HA -0.269 4.201 4.470 -0.001 0.000 0.229 40 S C 1.746 176.541 174.600 0.325 0.000 1.030 40 S CA 1.581 59.931 58.200 0.250 0.000 1.002 40 S CB -0.596 62.715 63.200 0.185 0.000 0.829 40 S HN 0.604 nan 8.310 nan 0.000 0.467 41 E N -0.272 120.020 120.200 0.155 0.000 2.444 41 E HA 0.167 4.517 4.350 -0.001 0.000 0.191 41 E C 1.323 177.793 176.600 -0.218 0.000 1.041 41 E CA -0.205 56.179 56.400 -0.028 0.000 0.883 41 E CB -0.008 29.642 29.700 -0.083 0.000 1.024 41 E HN 0.400 nan 8.360 nan 0.000 0.470 42 L N 1.653 122.861 121.223 -0.024 0.000 2.056 42 L HA -0.131 4.209 4.340 -0.001 0.000 0.207 42 L C 2.102 178.945 176.870 -0.046 0.000 1.078 42 L CA 1.473 56.224 54.840 -0.148 0.000 0.749 42 L CB -0.820 41.188 42.059 -0.085 0.000 0.901 42 L HN 0.474 nan 8.230 nan 0.000 0.433 43 W N -1.009 120.322 121.300 0.051 0.000 2.341 43 W HA -0.218 4.442 4.660 -0.000 0.000 0.283 43 W C 1.748 178.324 176.519 0.096 0.000 1.215 43 W CA 0.660 58.062 57.345 0.096 0.000 1.211 43 W CB -1.376 28.125 29.460 0.069 0.000 1.131 43 W HN 0.176 nan 8.180 nan 0.000 0.552 44 L N 1.022 121.688 121.223 -0.929 0.000 2.201 44 L HA -0.149 4.190 4.340 -0.001 0.000 0.212 44 L C 2.534 179.232 176.870 -0.286 0.000 1.105 44 L CA 1.397 55.725 54.840 -0.854 0.000 0.775 44 L CB -0.433 41.023 42.059 -1.006 0.000 0.913 44 L HN -0.110 nan 8.230 nan 0.000 0.440 45 E N -0.584 119.550 120.200 -0.110 0.000 2.447 45 E HA -0.141 4.209 4.350 -0.001 0.000 0.195 45 E C 1.608 178.344 176.600 0.226 0.000 1.028 45 E CA 0.125 56.577 56.400 0.086 0.000 0.876 45 E CB 0.200 30.008 29.700 0.181 0.000 0.885 45 E HN 0.488 nan 8.360 nan 0.000 0.500 46 E N 1.666 122.026 120.200 0.266 0.000 2.086 46 E HA -0.197 4.153 4.350 -0.001 0.000 0.200 46 E C 1.224 177.855 176.600 0.052 0.000 1.012 46 E CA 1.306 57.838 56.400 0.220 0.000 0.812 46 E CB 0.159 29.998 29.700 0.233 0.000 0.743 46 E HN 0.085 nan 8.360 nan 0.000 0.453 47 N N 0.221 118.953 118.700 0.053 0.000 2.236 47 N HA 0.032 4.772 4.740 -0.001 0.000 0.196 47 N C -0.570 174.943 175.510 0.005 0.000 1.114 47 N CA 0.104 53.167 53.050 0.022 0.000 0.859 47 N CB 0.500 39.010 38.487 0.039 0.000 0.982 47 N HN 0.079 nan 8.380 nan 0.000 0.493 48 K N 1.553 121.957 120.400 0.006 0.000 2.401 48 K HA 0.074 4.393 4.320 -0.001 0.000 0.278 48 K C -1.515 175.077 176.600 -0.013 0.000 1.018 48 K CA -1.215 55.070 56.287 -0.003 0.000 0.981 48 K CB 0.820 33.321 32.500 0.002 0.000 0.933 48 K HN -0.105 nan 8.250 nan 0.000 0.477 49 P HA -0.210 nan 4.420 nan 0.000 0.220 49 P C 0.669 177.957 177.300 -0.020 0.000 1.148 49 P CA 1.135 64.223 63.100 -0.019 0.000 0.803 49 P CB 0.206 31.897 31.700 -0.014 0.000 0.782 50 E N -0.526 119.668 120.200 -0.012 0.000 2.216 50 E HA -0.036 4.314 4.350 -0.001 0.000 0.192 50 E C 1.550 178.149 176.600 -0.001 0.000 0.988 50 E CA 0.955 57.351 56.400 -0.006 0.000 0.834 50 E CB -1.144 28.555 29.700 -0.002 0.000 0.772 50 E HN 0.168 nan 8.360 nan 0.000 0.479 51 S N 1.011 116.714 115.700 0.004 0.000 2.507 51 S HA 0.016 4.485 4.470 -0.001 0.000 0.235 51 S C 1.701 176.252 174.600 -0.081 0.000 0.988 51 S CA 0.328 58.532 58.200 0.007 0.000 0.944 51 S CB -0.143 63.085 63.200 0.046 0.000 0.762 51 S HN 0.237 nan 8.310 nan 0.000 0.526 52 R N 0.787 121.242 120.500 -0.074 0.000 2.307 52 R HA 0.182 4.522 4.340 -0.001 0.000 0.199 52 R C 1.315 177.582 176.300 -0.055 0.000 1.000 52 R CA 0.431 56.480 56.100 -0.084 0.000 1.023 52 R CB -0.057 30.201 30.300 -0.069 0.000 0.908 52 R HN 0.224 nan 8.270 nan 0.000 0.473 53 S N 0.460 116.140 115.700 -0.032 0.000 2.548 53 S HA 0.192 4.661 4.470 -0.001 0.000 0.215 53 S C 0.769 175.364 174.600 -0.008 0.000 0.976 53 S CA -0.093 58.096 58.200 -0.018 0.000 0.908 53 S CB 0.267 63.460 63.200 -0.011 0.000 0.781 53 S HN 0.143 nan 8.310 nan 0.000 0.519 54 I N 2.553 123.122 120.570 -0.001 0.000 2.618 54 I HA 0.011 4.181 4.170 -0.001 0.000 0.284 54 I C 1.140 177.267 176.117 0.016 0.000 1.146 54 I CA 0.373 61.688 61.300 0.025 0.000 1.425 54 I CB 0.690 38.735 38.000 0.073 0.000 1.383 54 I HN 0.261 nan 8.210 nan 0.000 0.562 55 Q N 5.356 125.171 119.800 0.024 0.000 2.245 55 Q HA 0.372 4.712 4.340 -0.001 0.000 0.250 55 Q C 0.119 176.140 176.000 0.035 0.000 0.830 55 Q CA 0.124 55.940 55.803 0.020 0.000 0.950 55 Q CB 1.533 30.277 28.738 0.010 0.000 1.124 55 Q HN 0.654 nan 8.270 nan 0.000 0.502 56 M N 1.313 120.940 119.600 0.044 0.000 2.433 56 M HA 0.458 4.938 4.480 -0.001 0.000 0.290 56 M C -2.121 174.223 176.300 0.073 0.000 1.173 56 M CA -0.731 54.602 55.300 0.055 0.000 0.905 56 M CB 2.468 35.089 32.600 0.034 0.000 1.692 56 M HN 0.043 nan 8.290 nan 0.000 0.462 57 L N 4.130 125.410 121.223 0.095 0.000 2.356 57 L HA 0.635 4.974 4.340 -0.001 0.000 0.277 57 L C -1.108 175.789 176.870 0.045 0.000 0.996 57 L CA -0.858 54.045 54.840 0.105 0.000 0.822 57 L CB 2.087 44.282 42.059 0.226 0.000 1.256 57 L HN 0.380 nan 8.230 nan 0.000 0.413 58 V N 5.010 124.924 119.914 0.001 0.000 2.347 58 V HA 0.409 4.529 4.120 -0.001 0.000 0.280 58 V C 0.011 176.070 176.094 -0.058 0.000 1.021 58 V CA -0.325 61.958 62.300 -0.028 0.000 0.847 58 V CB 1.655 33.457 31.823 -0.036 0.000 0.990 58 V HN 0.490 nan 8.190 nan 0.000 0.444 59 I N 3.898 124.427 120.570 -0.068 0.000 2.307 59 I HA 0.287 4.457 4.170 -0.001 0.000 0.289 59 I C 0.021 176.184 176.117 0.077 0.000 1.021 59 I CA -0.262 61.023 61.300 -0.025 0.000 1.224 59 I CB 1.324 39.197 38.000 -0.210 0.000 1.376 59 I HN 0.494 nan 8.210 nan 0.000 0.470 60 D N 5.366 125.857 120.400 0.151 0.000 2.383 60 D HA -0.040 4.599 4.640 -0.001 0.000 0.245 60 D C 0.748 177.185 176.300 0.228 0.000 1.263 60 D CA 0.198 54.299 54.000 0.168 0.000 0.936 60 D CB 0.369 41.250 40.800 0.135 0.000 1.053 60 D HN 0.380 nan 8.370 nan 0.000 0.507 61 Y N 2.264 122.595 120.300 0.051 0.000 2.483 61 Y HA -0.220 4.330 4.550 -0.001 0.000 0.291 61 Y C 2.358 178.276 175.900 0.032 0.000 1.143 61 Y CA 1.533 59.652 58.100 0.032 0.000 1.289 61 Y CB 0.068 38.533 38.460 0.009 0.000 0.983 61 Y HN 0.438 nan 8.280 nan 0.000 0.556 62 S N -0.502 115.271 115.700 0.121 0.000 2.371 62 S HA -0.105 4.364 4.470 -0.001 0.000 0.224 62 S C 1.663 176.263 174.600 -0.000 0.000 1.029 62 S CA 0.712 58.947 58.200 0.059 0.000 0.978 62 S CB -0.226 63.020 63.200 0.077 0.000 0.833 62 S HN 0.292 nan 8.310 nan 0.000 0.466 63 R N 0.802 121.328 120.500 0.044 0.000 2.335 63 R HA 0.443 4.783 4.340 -0.001 0.000 0.223 63 R C 0.274 176.482 176.300 -0.153 0.000 0.940 63 R CA -0.158 55.972 56.100 0.049 0.000 1.086 63 R CB -0.796 29.627 30.300 0.206 0.000 1.073 63 R HN 0.492 nan 8.270 nan 0.000 0.504 64 I N 1.278 121.624 120.570 -0.374 0.000 2.577 64 I HA 0.078 4.248 4.170 -0.001 0.000 0.300 64 I C 0.055 175.885 176.117 -0.479 0.000 0.990 64 I CA -0.012 60.831 61.300 -0.763 0.000 1.283 64 I CB 1.089 38.607 38.000 -0.803 0.000 1.411 64 I HN 0.117 nan 8.210 nan 0.000 0.515 65 S N 2.546 117.977 115.700 -0.447 0.000 2.625 65 S HA 0.363 4.832 4.470 -0.001 0.000 0.271 65 S C -0.356 174.132 174.600 -0.185 0.000 1.161 65 S CA -0.815 57.237 58.200 -0.246 0.000 0.820 65 S CB 1.485 64.589 63.200 -0.161 0.000 1.137 65 S HN 0.590 nan 8.310 nan 0.000 0.470 66 D N 0.981 121.316 120.400 -0.107 0.000 2.269 66 D HA 0.003 4.643 4.640 -0.001 0.000 0.208 66 D C 1.142 177.430 176.300 -0.020 0.000 0.963 66 D CA 1.283 55.251 54.000 -0.053 0.000 0.864 66 D CB -0.078 40.708 40.800 -0.023 0.000 0.936 66 D HN 0.712 nan 8.370 nan 0.000 0.505 67 D N 0.251 120.631 120.400 -0.033 0.000 2.350 67 D HA -0.065 4.575 4.640 -0.001 0.000 0.213 67 D C 1.771 178.077 176.300 0.011 0.000 1.031 67 D CA 0.288 54.280 54.000 -0.014 0.000 0.861 67 D CB -0.037 40.748 40.800 -0.024 0.000 0.926 67 D HN 0.308 nan 8.370 nan 0.000 0.520 68 V N -2.033 117.881 119.914 0.001 0.000 3.307 68 V HA 0.126 4.246 4.120 -0.001 0.000 0.253 68 V C 2.513 178.687 176.094 0.133 0.000 1.149 68 V CA -0.010 62.332 62.300 0.070 0.000 1.112 68 V CB -0.740 31.100 31.823 0.029 0.000 0.777 68 V HN -0.004 nan 8.190 nan 0.000 0.464 69 L N 1.898 123.160 121.223 0.064 0.000 2.081 69 L HA -0.165 4.174 4.340 -0.001 0.000 0.212 69 L C 2.934 179.946 176.870 0.236 0.000 1.080 69 L CA 2.413 57.320 54.840 0.112 0.000 0.754 69 L CB -1.127 40.948 42.059 0.026 0.000 0.893 69 L HN 0.572 nan 8.230 nan 0.000 0.433 70 T N -3.735 110.946 114.554 0.212 0.000 2.821 70 T HA -0.153 4.196 4.350 -0.001 0.000 0.267 70 T C 1.495 176.321 174.700 0.209 0.000 1.046 70 T CA 1.091 63.325 62.100 0.224 0.000 1.139 70 T CB -0.280 68.660 68.868 0.120 0.000 0.871 70 T HN 0.287 nan 8.240 nan 0.000 0.454 71 D N 0.113 120.645 120.400 0.219 0.000 2.183 71 D HA -0.029 4.611 4.640 -0.001 0.000 0.203 71 D C 1.669 178.169 176.300 0.333 0.000 0.969 71 D CA 0.792 54.943 54.000 0.251 0.000 0.842 71 D CB -0.140 40.819 40.800 0.264 0.000 0.957 71 D HN 0.478 nan 8.370 nan 0.000 0.484 72 Y N 2.035 122.492 120.300 0.261 0.000 2.184 72 Y HA -0.220 4.329 4.550 -0.001 0.000 0.290 72 Y C 2.571 178.679 175.900 0.347 0.000 1.129 72 Y CA 1.994 60.292 58.100 0.330 0.000 1.144 72 Y CB -0.357 38.325 38.460 0.371 0.000 0.995 72 Y HN -0.072 nan 8.280 nan 0.000 0.513 73 S N -0.445 115.432 115.700 0.294 0.000 2.383 73 S HA -0.224 4.246 4.470 -0.001 0.000 0.229 73 S C 2.115 176.777 174.600 0.104 0.000 1.030 73 S CA 1.537 59.837 58.200 0.166 0.000 1.002 73 S CB -1.239 62.078 63.200 0.195 0.000 0.829 73 S HN 0.624 nan 8.310 nan 0.000 0.467 74 S N 1.059 116.841 115.700 0.137 0.000 2.395 74 S HA 0.025 4.495 4.470 -0.001 0.000 0.225 74 S C 1.625 176.303 174.600 0.130 0.000 1.027 74 S CA 0.560 58.829 58.200 0.115 0.000 0.965 74 S CB -1.073 62.187 63.200 0.101 0.000 0.812 74 S HN 0.556 nan 8.310 nan 0.000 0.482 75 F N 2.818 122.775 119.950 0.012 0.000 2.095 75 F HA -0.016 4.511 4.527 -0.001 0.000 0.298 75 F C 2.481 178.234 175.800 -0.078 0.000 1.104 75 F CA 1.845 59.835 58.000 -0.016 0.000 1.232 75 F CB -0.286 38.712 39.000 -0.004 0.000 0.987 75 F HN 0.058 nan 8.300 nan 0.000 0.475 76 K N -0.331 120.016 120.400 -0.089 0.000 2.063 76 K HA -0.284 4.035 4.320 -0.001 0.000 0.208 76 K C 2.172 178.685 176.600 -0.144 0.000 1.048 76 K CA 2.122 58.285 56.287 -0.206 0.000 0.928 76 K CB -0.760 31.567 32.500 -0.288 0.000 0.713 76 K HN 0.523 nan 8.250 nan 0.000 0.442 77 H N -0.246 118.748 119.070 -0.127 0.000 2.395 77 H HA -0.010 4.546 4.556 -0.001 0.000 0.299 77 H C 1.866 177.130 175.328 -0.107 0.000 1.070 77 H CA 1.434 57.434 56.048 -0.080 0.000 1.356 77 H CB 0.263 30.007 29.762 -0.029 0.000 1.401 77 H HN 0.057 nan 8.280 nan 0.000 0.524 78 I N 0.022 120.606 120.570 0.023 0.000 2.333 78 I HA -0.147 4.023 4.170 -0.001 0.000 0.246 78 I C 2.357 178.383 176.117 -0.153 0.000 1.106 78 I CA 1.475 62.761 61.300 -0.023 0.000 1.411 78 I CB -1.039 36.956 38.000 -0.009 0.000 1.082 78 I HN 0.437 nan 8.210 nan 0.000 0.420 79 S N -0.294 115.214 115.700 -0.320 0.000 2.527 79 S HA 0.025 4.495 4.470 -0.001 0.000 0.227 79 S C 1.033 175.455 174.600 -0.297 0.000 1.059 79 S CA 0.176 58.167 58.200 -0.349 0.000 0.919 79 S CB -0.222 62.660 63.200 -0.531 0.000 0.805 79 S HN 0.485 nan 8.310 nan 0.000 0.500 80 C N 0.330 119.434 119.300 -0.326 0.000 3.319 80 C HA 0.575 5.035 4.460 -0.001 0.000 0.200 80 C C -1.963 172.944 174.990 -0.139 0.000 1.332 80 C CA -1.394 57.507 59.018 -0.194 0.000 1.170 80 C CB 0.325 27.971 27.740 -0.156 0.000 1.855 80 C HN 0.240 nan 8.230 nan 0.000 0.593 81 P HA -0.038 nan 4.420 nan 0.000 0.223 81 P C 0.603 177.867 177.300 -0.060 0.000 1.151 81 P CA 1.558 64.578 63.100 -0.135 0.000 0.787 81 P CB 0.328 31.884 31.700 -0.241 0.000 0.788 82 D N -0.599 119.770 120.400 -0.053 0.000 2.349 82 D HA 0.186 4.825 4.640 -0.001 0.000 0.214 82 D C 0.830 177.134 176.300 0.006 0.000 1.063 82 D CA -0.012 53.975 54.000 -0.022 0.000 0.847 82 D CB 0.171 40.951 40.800 -0.033 0.000 0.933 82 D HN 0.087 nan 8.370 nan 0.000 0.513 83 A N 0.917 123.747 122.820 0.016 0.000 2.407 83 A HA 0.199 4.519 4.320 -0.001 0.000 0.248 83 A C 0.599 178.230 177.584 0.079 0.000 1.082 83 A CA -0.150 51.913 52.037 0.044 0.000 0.785 83 A CB 0.610 19.642 19.000 0.054 0.000 1.020 83 A HN -0.079 nan 8.150 nan 0.000 0.489 84 K N 1.208 121.652 120.400 0.074 0.000 2.237 84 K HA 0.289 4.608 4.320 -0.001 0.000 0.270 84 K C -0.561 176.106 176.600 0.111 0.000 1.015 84 K CA 0.144 56.483 56.287 0.086 0.000 0.949 84 K CB 0.718 33.255 32.500 0.062 0.000 0.976 84 K HN 0.738 nan 8.250 nan 0.000 0.472 85 E N 1.399 121.673 120.200 0.122 0.000 2.165 85 E HA 0.275 4.625 4.350 -0.001 0.000 0.266 85 E C -1.221 175.390 176.600 0.018 0.000 0.889 85 E CA -0.715 55.746 56.400 0.102 0.000 0.756 85 E CB 1.962 31.775 29.700 0.189 0.000 1.131 85 E HN 0.113 nan 8.360 nan 0.000 0.411 86 V N 4.380 124.287 119.914 -0.012 0.000 2.448 86 V HA 0.362 4.482 4.120 -0.001 0.000 0.295 86 V C -0.268 175.784 176.094 -0.070 0.000 1.025 86 V CA -0.749 61.552 62.300 0.002 0.000 0.859 86 V CB 1.276 33.157 31.823 0.096 0.000 0.988 86 V HN 0.618 nan 8.190 nan 0.000 0.431 87 I N 6.278 126.775 120.570 -0.122 0.000 2.331 87 I HA 0.471 4.640 4.170 -0.001 0.000 0.292 87 I C 0.100 176.216 176.117 -0.003 0.000 0.998 87 I CA 0.094 61.293 61.300 -0.168 0.000 1.267 87 I CB 1.061 38.846 38.000 -0.358 0.000 1.386 87 I HN 0.612 nan 8.210 nan 0.000 0.476 88 I N 2.334 122.931 120.570 0.045 0.000 2.957 88 I HA 0.551 4.721 4.170 -0.001 0.000 0.310 88 I C 0.124 176.295 176.117 0.089 0.000 1.063 88 I CA -0.888 60.471 61.300 0.099 0.000 1.033 88 I CB 1.697 39.726 38.000 0.047 0.000 1.230 88 I HN 0.737 nan 8.210 nan 0.000 0.447 89 N N 0.396 119.156 118.700 0.100 0.000 2.741 89 N HA -0.195 4.544 4.740 -0.001 0.000 0.250 89 N C -0.020 175.573 175.510 0.138 0.000 1.115 89 N CA 0.414 53.535 53.050 0.117 0.000 0.724 89 N CB -1.085 37.469 38.487 0.112 0.000 1.090 89 N HN 0.725 nan 8.380 nan 0.000 0.558 90 C N 1.237 120.569 119.300 0.053 0.000 2.653 90 C HA 0.237 4.697 4.460 -0.001 0.000 0.421 90 C C -1.818 173.261 174.990 0.149 0.000 1.334 90 C CA -1.211 57.793 59.018 -0.025 0.000 1.885 90 C CB -0.043 27.485 27.740 -0.354 0.000 2.645 90 C HN 0.194 nan 8.230 nan 0.000 0.601 91 P HA 0.103 nan 4.420 nan 0.000 0.271 91 P C 0.301 177.721 177.300 0.200 0.000 1.216 91 P CA 0.167 63.368 63.100 0.168 0.000 0.771 91 P CB 0.518 32.297 31.700 0.132 0.000 0.864 92 Q N 2.201 122.081 119.800 0.134 0.000 2.014 92 Q HA -0.159 4.180 4.340 -0.001 0.000 0.207 92 Q C 0.455 176.444 176.000 -0.018 0.000 0.993 92 Q CA 1.696 57.502 55.803 0.005 0.000 0.850 92 Q CB -0.868 27.838 28.738 -0.054 0.000 0.916 92 Q HN 0.639 nan 8.270 nan 0.000 0.417 93 D N 0.569 120.963 120.400 -0.010 0.000 2.662 93 D HA 0.002 4.642 4.640 -0.001 0.000 0.228 93 D C 0.061 176.331 176.300 -0.050 0.000 1.093 93 D CA 0.127 54.105 54.000 -0.037 0.000 1.075 93 D CB -0.179 40.608 40.800 -0.021 0.000 1.122 93 D HN 0.060 nan 8.370 nan 0.000 0.475 94 I N 0.777 121.288 120.570 -0.098 0.000 2.474 94 I HA 0.155 4.324 4.170 -0.001 0.000 0.294 94 I C -0.150 175.754 176.117 -0.354 0.000 1.005 94 I CA -0.809 60.410 61.300 -0.135 0.000 1.113 94 I CB 2.331 40.292 38.000 -0.065 0.000 1.289 94 I HN 0.143 nan 8.210 nan 0.000 0.436 95 E N 6.343 126.378 120.200 -0.275 0.000 2.129 95 E HA 0.083 4.433 4.350 -0.001 0.000 0.283 95 E C 0.625 176.996 176.600 -0.382 0.000 1.080 95 E CA -0.366 55.824 56.400 -0.350 0.000 0.867 95 E CB 0.519 30.097 29.700 -0.203 0.000 1.056 95 E HN 0.503 nan 8.360 nan 0.000 0.404 96 H N 4.269 123.215 119.070 -0.205 0.000 2.387 96 H HA -0.138 4.417 4.556 -0.001 0.000 0.299 96 H C 1.383 176.260 175.328 -0.752 0.000 1.099 96 H CA 1.163 57.027 56.048 -0.307 0.000 1.315 96 H CB 0.164 29.814 29.762 -0.187 0.000 1.380 96 H HN 0.480 nan 8.280 nan 0.000 0.513 97 K N 0.780 120.723 120.400 -0.762 0.000 2.189 97 K HA -0.155 4.164 4.320 -0.001 0.000 0.207 97 K C 2.255 178.334 176.600 -0.867 0.000 1.046 97 K CA 1.153 56.718 56.287 -1.204 0.000 0.928 97 K CB -0.211 31.961 32.500 -0.546 0.000 0.720 97 K HN 0.269 nan 8.250 nan 0.000 0.458 98 L N 0.591 121.544 121.223 -0.451 0.000 2.291 98 L HA -0.101 4.238 4.340 -0.001 0.000 0.214 98 L C 1.980 178.776 176.870 -0.124 0.000 1.120 98 L CA 0.596 55.302 54.840 -0.224 0.000 0.799 98 L CB -0.357 41.655 42.059 -0.078 0.000 0.925 98 L HN 0.147 nan 8.230 nan 0.000 0.446 99 L N -1.300 119.845 121.223 -0.130 0.000 2.554 99 L HA -0.027 4.313 4.340 -0.001 0.000 0.226 99 L C 1.915 178.992 176.870 0.345 0.000 1.137 99 L CA 0.042 55.020 54.840 0.231 0.000 0.863 99 L CB -0.233 41.941 42.059 0.192 0.000 0.985 99 L HN 0.159 nan 8.230 nan 0.000 0.451 100 F N 0.703 120.578 119.950 -0.126 0.000 2.502 100 F HA -0.105 4.422 4.527 -0.001 0.000 0.298 100 F C 2.373 178.136 175.800 -0.062 0.000 1.111 100 F CA 0.451 58.343 58.000 -0.181 0.000 1.445 100 F CB -0.832 37.909 39.000 -0.432 0.000 1.081 100 F HN 0.196 nan 8.300 nan 0.000 0.558 101 K N -0.044 120.343 120.400 -0.021 0.000 2.360 101 K HA -0.177 4.143 4.320 -0.001 0.000 0.201 101 K C -0.216 176.261 176.600 -0.206 0.000 1.046 101 K CA 0.739 56.893 56.287 -0.221 0.000 0.945 101 K CB -0.474 31.745 32.500 -0.469 0.000 0.750 101 K HN 0.183 nan 8.250 nan 0.000 0.464 102 W N 2.076 123.499 121.300 0.206 0.000 2.357 102 W HA 0.354 5.014 4.660 -0.001 0.000 0.317 102 W C 0.315 176.981 176.519 0.245 0.000 1.101 102 W CA -0.988 56.504 57.345 0.244 0.000 1.380 102 W CB 0.520 30.115 29.460 0.225 0.000 1.266 102 W HN 0.027 nan 8.180 nan 0.000 0.419 103 N N 1.648 120.585 118.700 0.396 0.000 2.331 103 N HA -0.127 4.613 4.740 -0.001 0.000 0.180 103 N C 0.746 176.408 175.510 0.254 0.000 1.019 103 N CA 0.567 53.787 53.050 0.283 0.000 0.881 103 N CB 0.108 38.715 38.487 0.200 0.000 0.972 103 N HN 0.441 nan 8.380 nan 0.000 0.435 104 N N 1.145 120.008 118.700 0.272 0.000 2.328 104 N HA 0.058 4.798 4.740 -0.001 0.000 0.247 104 N C -0.677 174.950 175.510 0.195 0.000 1.165 104 N CA -0.260 52.906 53.050 0.192 0.000 0.873 104 N CB 0.635 39.216 38.487 0.156 0.000 1.125 104 N HN 0.104 nan 8.380 nan 0.000 0.513 105 L N 1.540 122.923 121.223 0.268 0.000 2.615 105 L HA -0.076 4.264 4.340 -0.001 0.000 0.284 105 L C 0.952 177.879 176.870 0.096 0.000 1.237 105 L CA 0.623 55.589 54.840 0.209 0.000 0.905 105 L CB 0.568 42.829 42.059 0.338 0.000 1.149 105 L HN 0.188 nan 8.230 nan 0.000 0.499 106 A N 3.315 126.170 122.820 0.059 0.000 2.474 106 A HA 0.701 5.020 4.320 -0.001 0.000 0.221 106 A C 0.561 178.168 177.584 0.039 0.000 1.298 106 A CA 0.488 52.546 52.037 0.035 0.000 1.008 106 A CB 0.121 19.151 19.000 0.051 0.000 1.217 106 A HN 0.984 nan 8.150 nan 0.000 0.553 107 G N -1.003 107.812 108.800 0.024 0.000 2.702 107 G HA2 0.516 4.476 3.960 -0.001 0.000 0.296 107 G HA3 0.516 4.476 3.960 -0.001 0.000 0.296 107 G C -1.885 172.948 174.900 -0.112 0.000 1.463 107 G CA -0.266 44.830 45.100 -0.006 0.000 0.890 107 G HN 0.519 nan 8.290 nan 0.000 0.534 108 V N 0.963 120.715 119.914 -0.269 0.000 2.638 108 V HA 0.669 4.789 4.120 -0.001 0.000 0.306 108 V C -1.218 174.524 176.094 -0.587 0.000 1.052 108 V CA -0.675 61.401 62.300 -0.374 0.000 0.885 108 V CB 1.566 33.152 31.823 -0.394 0.000 0.999 108 V HN 0.613 nan 8.190 nan 0.000 0.424 109 F N 3.576 123.404 119.950 -0.203 0.000 2.482 109 F HA 0.670 5.197 4.527 -0.001 0.000 0.331 109 F C -0.143 175.518 175.800 -0.231 0.000 1.115 109 F CA -0.671 57.267 58.000 -0.103 0.000 0.955 109 F CB 1.464 40.455 39.000 -0.015 0.000 1.136 109 F HN 0.351 nan 8.300 nan 0.000 0.452 110 Y N 2.316 122.751 120.300 0.225 0.000 2.392 110 Y HA 0.286 4.836 4.550 -0.001 0.000 0.323 110 Y C 1.494 177.470 175.900 0.127 0.000 1.291 110 Y CA -0.398 57.779 58.100 0.127 0.000 1.345 110 Y CB 0.692 39.206 38.460 0.090 0.000 1.320 110 Y HN 0.567 nan 8.280 nan 0.000 0.518 111 I N 0.801 121.536 120.570 0.275 0.000 2.830 111 I HA -0.172 3.997 4.170 -0.001 0.000 0.263 111 I C 0.067 176.272 176.117 0.145 0.000 1.230 111 I CA 1.326 62.729 61.300 0.172 0.000 1.480 111 I CB -0.126 37.959 38.000 0.142 0.000 1.095 111 I HN 0.737 nan 8.210 nan 0.000 0.455 112 D N -1.280 119.219 120.400 0.165 0.000 2.891 112 D HA 0.189 4.828 4.640 -0.001 0.000 0.312 112 D C -0.345 176.039 176.300 0.139 0.000 1.354 112 D CA -0.481 53.591 54.000 0.120 0.000 0.838 112 D CB -0.104 40.747 40.800 0.085 0.000 1.117 112 D HN -0.058 nan 8.370 nan 0.000 0.473 113 D N 0.851 121.360 120.400 0.181 0.000 2.229 113 D HA 0.285 4.924 4.640 -0.001 0.000 0.249 113 D C 0.221 176.591 176.300 0.117 0.000 1.027 113 D CA -0.303 53.813 54.000 0.195 0.000 0.923 113 D CB 1.344 42.334 40.800 0.316 0.000 1.174 113 D HN 0.243 nan 8.370 nan 0.000 0.443 114 D N -0.189 120.267 120.400 0.093 0.000 2.478 114 D HA 0.133 4.773 4.640 -0.001 0.000 0.263 114 D C 1.177 177.472 176.300 -0.007 0.000 1.153 114 D CA -0.504 53.520 54.000 0.039 0.000 1.038 114 D CB 0.612 41.433 40.800 0.035 0.000 1.120 114 D HN 0.044 nan 8.370 nan 0.000 0.564 115 M N -0.132 119.446 119.600 -0.037 0.000 2.394 115 M HA -0.064 4.415 4.480 -0.001 0.000 0.264 115 M C 0.640 176.892 176.300 -0.081 0.000 1.073 115 M CA 0.974 56.224 55.300 -0.084 0.000 1.111 115 M CB -0.715 31.841 32.600 -0.074 0.000 1.401 115 M HN 0.412 nan 8.290 nan 0.000 0.448 116 D N 0.479 120.858 120.400 -0.035 0.000 2.084 116 D HA -0.112 4.528 4.640 -0.001 0.000 0.194 116 D C 1.901 178.185 176.300 -0.027 0.000 0.990 116 D CA 1.587 55.573 54.000 -0.024 0.000 0.826 116 D CB -0.166 40.639 40.800 0.009 0.000 0.971 116 D HN 0.240 nan 8.370 nan 0.000 0.453 117 T N 0.683 115.253 114.554 0.027 0.000 2.746 117 T HA -0.145 4.205 4.350 -0.001 0.000 0.267 117 T C 1.893 176.570 174.700 -0.038 0.000 1.039 117 T CA 0.690 62.849 62.100 0.099 0.000 1.142 117 T CB -0.325 68.698 68.868 0.260 0.000 0.866 117 T HN 0.040 nan 8.240 nan 0.000 0.444 118 L N 0.774 121.877 121.223 -0.200 0.000 2.027 118 L HA 0.020 4.359 4.340 -0.001 0.000 0.206 118 L C 2.059 178.638 176.870 -0.485 0.000 1.074 118 L CA 1.457 55.916 54.840 -0.636 0.000 0.745 118 L CB -0.500 41.188 42.059 -0.618 0.000 0.898 118 L HN 0.138 nan 8.230 nan 0.000 0.433 119 I N -0.023 120.374 120.570 -0.288 0.000 2.252 119 I HA -0.270 3.899 4.170 -0.001 0.000 0.245 119 I C 2.460 178.443 176.117 -0.223 0.000 1.102 119 I CA 1.339 62.507 61.300 -0.220 0.000 1.385 119 I CB -1.195 36.720 38.000 -0.142 0.000 1.064 119 I HN 0.435 nan 8.210 nan 0.000 0.414 120 K N 0.989 121.251 120.400 -0.229 0.000 1.978 120 K HA -0.178 4.141 4.320 -0.001 0.000 0.214 120 K C 2.188 178.491 176.600 -0.496 0.000 1.049 120 K CA 1.992 58.124 56.287 -0.259 0.000 0.939 120 K CB -0.608 31.789 32.500 -0.173 0.000 0.721 120 K HN 0.291 nan 8.250 nan 0.000 0.441 121 G N 1.326 109.539 108.800 -0.978 0.000 2.476 121 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.218 121 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.218 121 G C 1.486 176.151 174.900 -0.392 0.000 1.164 121 G CA 1.080 45.320 45.100 -1.433 0.000 0.768 121 G HN 0.237 nan 8.290 nan 0.000 0.560 122 M N 1.818 121.288 119.600 -0.216 0.000 2.213 122 M HA -0.090 4.389 4.480 -0.001 0.000 0.263 122 M C 2.946 179.193 176.300 -0.088 0.000 1.062 122 M CA 1.716 56.952 55.300 -0.107 0.000 1.105 122 M CB -0.961 31.531 32.600 -0.180 0.000 1.385 122 M HN 0.480 nan 8.290 nan 0.000 0.417 123 S N -0.064 115.563 115.700 -0.121 0.000 2.387 123 S HA -0.088 4.382 4.470 -0.001 0.000 0.226 123 S C 1.873 176.455 174.600 -0.030 0.000 1.026 123 S CA 0.616 58.774 58.200 -0.070 0.000 0.972 123 S CB -0.189 62.968 63.200 -0.072 0.000 0.814 123 S HN 0.326 nan 8.310 nan 0.000 0.477 124 K N 1.625 122.008 120.400 -0.029 0.000 2.009 124 K HA 0.054 4.374 4.320 -0.001 0.000 0.210 124 K C 2.157 178.799 176.600 0.069 0.000 1.049 124 K CA 1.467 57.786 56.287 0.055 0.000 0.929 124 K CB -0.837 31.757 32.500 0.157 0.000 0.714 124 K HN 0.485 nan 8.250 nan 0.000 0.440 125 I N 1.033 121.644 120.570 0.070 0.000 2.335 125 I HA -0.265 3.905 4.170 -0.001 0.000 0.251 125 I C 2.019 178.161 176.117 0.041 0.000 1.129 125 I CA 0.736 62.081 61.300 0.075 0.000 1.402 125 I CB -0.245 37.813 38.000 0.096 0.000 1.069 125 I HN -0.014 nan 8.210 nan 0.000 0.424 126 L N -0.023 121.211 121.223 0.019 0.000 2.291 126 L HA -0.129 4.210 4.340 -0.001 0.000 0.214 126 L C 1.859 178.737 176.870 0.012 0.000 1.120 126 L CA 1.576 56.422 54.840 0.010 0.000 0.799 126 L CB -0.618 41.437 42.059 -0.006 0.000 0.925 126 L HN 0.273 nan 8.230 nan 0.000 0.446 127 Q N -0.518 119.293 119.800 0.019 0.000 2.225 127 Q HA 0.022 4.361 4.340 -0.001 0.000 0.222 127 Q C -0.389 175.625 176.000 0.024 0.000 0.887 127 Q CA -0.136 55.679 55.803 0.019 0.000 0.958 127 Q CB 0.138 28.890 28.738 0.023 0.000 1.058 127 Q HN 0.227 nan 8.270 nan 0.000 0.459 128 D N 0.907 121.322 120.400 0.025 0.000 2.837 128 D HA -0.176 4.463 4.640 -0.001 0.000 0.230 128 D C -0.297 176.020 176.300 0.029 0.000 1.152 128 D CA 1.157 55.171 54.000 0.023 0.000 0.736 128 D CB -0.714 40.094 40.800 0.013 0.000 1.084 128 D HN 0.550 nan 8.370 nan 0.000 0.429 129 E N -0.792 119.437 120.200 0.047 0.000 2.961 129 E HA 0.636 4.986 4.350 -0.001 0.000 0.254 129 E C 0.473 177.116 176.600 0.071 0.000 1.192 129 E CA -0.749 55.687 56.400 0.060 0.000 1.069 129 E CB 1.003 30.758 29.700 0.092 0.000 1.338 129 E HN 0.033 nan 8.360 nan 0.000 0.596 130 M N 1.157 120.807 119.600 0.084 0.000 2.271 130 M HA 0.186 4.666 4.480 -0.001 0.000 0.285 130 M C -1.798 174.574 176.300 0.120 0.000 1.059 130 M CA -0.347 54.993 55.300 0.067 0.000 0.940 130 M CB 2.049 34.639 32.600 -0.016 0.000 1.636 130 M HN 0.571 nan 8.290 nan 0.000 0.460 131 W N 7.776 129.013 121.300 -0.106 0.000 1.714 131 W HA 0.436 5.095 4.660 -0.001 0.000 0.363 131 W C -1.963 174.432 176.519 -0.206 0.000 0.724 131 W CA -0.276 56.968 57.345 -0.170 0.000 1.804 131 W CB 0.207 29.503 29.460 -0.273 0.000 1.900 131 W HN 0.533 nan 8.180 nan 0.000 0.296 132 L N 1.456 122.495 121.223 -0.308 0.000 2.332 132 L HA 0.496 4.835 4.340 -0.001 0.000 0.269 132 L C 0.909 177.561 176.870 -0.363 0.000 1.016 132 L CA -0.556 54.121 54.840 -0.271 0.000 0.809 132 L CB 1.521 43.496 42.059 -0.140 0.000 1.280 132 L HN -0.179 nan 8.230 nan 0.000 0.447 133 T N -1.108 113.312 114.554 -0.222 0.000 2.881 133 T HA 0.278 4.627 4.350 -0.001 0.000 0.278 133 T C 1.170 175.776 174.700 -0.156 0.000 0.982 133 T CA -0.283 61.696 62.100 -0.201 0.000 0.989 133 T CB 1.012 69.827 68.868 -0.088 0.000 1.058 133 T HN 0.572 nan 8.240 nan 0.000 0.529 134 R N 0.518 120.933 120.500 -0.142 0.000 2.081 134 R HA -0.021 4.318 4.340 -0.001 0.000 0.235 134 R C 2.402 178.642 176.300 -0.100 0.000 1.131 134 R CA 1.084 57.119 56.100 -0.108 0.000 0.960 134 R CB -0.075 30.170 30.300 -0.091 0.000 0.856 134 R HN 0.452 nan 8.270 nan 0.000 0.436 135 K N 0.745 121.077 120.400 -0.115 0.000 2.032 135 K HA -0.159 4.160 4.320 -0.001 0.000 0.209 135 K C 2.036 178.483 176.600 -0.255 0.000 1.048 135 K CA 1.021 57.218 56.287 -0.149 0.000 0.927 135 K CB -0.481 31.941 32.500 -0.129 0.000 0.712 135 K HN 0.097 nan 8.250 nan 0.000 0.441 136 L N 0.907 121.966 121.223 -0.273 0.000 2.056 136 L HA -0.046 4.294 4.340 -0.001 0.000 0.207 136 L C 2.161 179.029 176.870 -0.003 0.000 1.078 136 L CA 1.935 56.620 54.840 -0.258 0.000 0.749 136 L CB -0.877 41.135 42.059 -0.079 0.000 0.901 136 L HN 0.131 nan 8.230 nan 0.000 0.433 137 A N -0.650 122.165 122.820 -0.008 0.000 1.908 137 A HA -0.328 3.992 4.320 -0.001 0.000 0.218 137 A C 2.308 179.918 177.584 0.045 0.000 1.181 137 A CA 1.977 54.029 52.037 0.025 0.000 0.627 137 A CB -0.834 18.138 19.000 -0.047 0.000 0.818 137 A HN 0.706 nan 8.150 nan 0.000 0.445 138 Q N -0.649 119.147 119.800 -0.006 0.000 2.135 138 Q HA -0.271 4.069 4.340 -0.001 0.000 0.204 138 Q C 1.837 177.855 176.000 0.032 0.000 0.981 138 Q CA 2.092 57.897 55.803 0.004 0.000 0.856 138 Q CB -0.225 28.500 28.738 -0.022 0.000 0.902 138 Q HN 0.595 nan 8.270 nan 0.000 0.425 139 E N -0.171 120.039 120.200 0.017 0.000 2.038 139 E HA -0.195 4.155 4.350 -0.001 0.000 0.195 139 E C 1.576 178.247 176.600 0.119 0.000 1.000 139 E CA 1.639 58.087 56.400 0.080 0.000 0.803 139 E CB -0.502 29.228 29.700 0.050 0.000 0.750 139 E HN 0.499 nan 8.360 nan 0.000 0.448 140 Y N 0.578 120.859 120.300 -0.032 0.000 2.040 140 Y HA -0.279 4.270 4.550 -0.001 0.000 0.275 140 Y C 2.173 177.902 175.900 -0.286 0.000 1.171 140 Y CA 2.059 59.914 58.100 -0.408 0.000 1.123 140 Y CB -0.379 37.898 38.460 -0.305 0.000 0.963 140 Y HN 0.114 nan 8.280 nan 0.000 0.493 141 I N -1.685 118.947 120.570 0.103 0.000 2.252 141 I HA -0.276 3.893 4.170 -0.001 0.000 0.245 141 I C 2.107 178.282 176.117 0.098 0.000 1.102 141 I CA 0.663 62.033 61.300 0.117 0.000 1.385 141 I CB -0.690 37.358 38.000 0.081 0.000 1.064 141 I HN 0.177 nan 8.210 nan 0.000 0.414 142 L N 0.893 122.161 121.223 0.075 0.000 1.963 142 L HA -0.301 4.038 4.340 -0.001 0.000 0.220 142 L C 2.650 179.570 176.870 0.084 0.000 1.076 142 L CA 2.222 57.104 54.840 0.069 0.000 0.772 142 L CB -1.368 40.730 42.059 0.065 0.000 0.892 142 L HN 0.312 nan 8.230 nan 0.000 0.435 143 H N -2.100 116.959 119.070 -0.018 0.000 2.287 143 H HA -0.281 4.274 4.556 -0.001 0.000 0.292 143 H C 2.215 177.555 175.328 0.019 0.000 1.068 143 H CA 2.471 58.495 56.048 -0.040 0.000 1.192 143 H CB -0.305 29.352 29.762 -0.174 0.000 1.360 143 H HN 0.257 nan 8.280 nan 0.000 0.516 144 Y N 0.430 120.854 120.300 0.207 0.000 2.114 144 Y HA -0.231 4.318 4.550 -0.001 0.000 0.282 144 Y C 3.020 178.937 175.900 0.029 0.000 1.165 144 Y CA 1.738 59.912 58.100 0.123 0.000 1.148 144 Y CB -0.901 37.609 38.460 0.083 0.000 0.972 144 Y HN 0.262 nan 8.280 nan 0.000 0.504 145 R N 0.094 120.709 120.500 0.192 0.000 2.120 145 R HA -0.096 4.243 4.340 -0.001 0.000 0.234 145 R C 2.328 178.657 176.300 0.048 0.000 1.123 145 R CA 1.044 57.201 56.100 0.095 0.000 0.975 145 R CB -0.380 29.964 30.300 0.073 0.000 0.866 145 R HN 0.269 nan 8.270 nan 0.000 0.446 146 A N -0.909 121.927 122.820 0.028 0.000 2.019 146 A HA 0.049 4.369 4.320 -0.001 0.000 0.219 146 A C 1.646 179.214 177.584 -0.026 0.000 1.164 146 A CA 1.534 53.562 52.037 -0.015 0.000 0.644 146 A CB -0.368 18.601 19.000 -0.053 0.000 0.805 146 A HN 0.574 nan 8.150 nan 0.000 0.449 147 G N -1.693 107.097 108.800 -0.017 0.000 2.227 147 G HA2 -0.159 3.801 3.960 -0.001 0.000 0.168 147 G HA3 -0.159 3.801 3.960 -0.001 0.000 0.168 147 G C -0.153 174.734 174.900 -0.022 0.000 1.006 147 G CA -0.057 45.036 45.100 -0.013 0.000 0.684 147 G HN 0.634 nan 8.290 nan 0.000 0.489 148 N N 0.492 119.140 118.700 -0.086 0.000 2.515 148 N HA 0.544 5.284 4.740 -0.001 0.000 0.279 148 N C 1.190 176.796 175.510 0.160 0.000 1.164 148 N CA -0.012 52.977 53.050 -0.102 0.000 0.982 148 N CB 1.302 39.498 38.487 -0.486 0.000 1.170 148 N HN 0.272 nan 8.380 nan 0.000 0.474 149 S N -0.123 115.711 115.700 0.224 0.000 2.979 149 S HA 0.154 4.624 4.470 -0.001 0.000 0.243 149 S C 0.446 175.258 174.600 0.354 0.000 1.036 149 S CA -0.228 58.153 58.200 0.301 0.000 0.846 149 S CB 0.227 63.499 63.200 0.121 0.000 0.806 149 S HN 0.259 nan 8.310 nan 0.000 0.568 150 V N 3.320 123.362 119.914 0.214 0.000 2.732 150 V HA 0.693 4.812 4.120 -0.001 0.000 0.310 150 V C -0.311 175.866 176.094 0.139 0.000 1.053 150 V CA -0.922 61.460 62.300 0.137 0.000 0.957 150 V CB 1.739 33.576 31.823 0.023 0.000 1.018 150 V HN 0.519 nan 8.190 nan 0.000 0.452 151 V N 0.095 120.058 119.914 0.082 0.000 2.435 151 V HA 0.546 4.665 4.120 -0.001 0.000 0.290 151 V C 0.158 176.204 176.094 -0.081 0.000 1.030 151 V CA -0.343 61.978 62.300 0.035 0.000 0.881 151 V CB 1.140 32.974 31.823 0.018 0.000 0.983 151 V HN 0.830 nan 8.190 nan 0.000 0.445 152 T N 4.211 118.701 114.554 -0.106 0.000 2.930 152 T HA 0.293 4.642 4.350 -0.001 0.000 0.306 152 T C 0.657 175.278 174.700 -0.131 0.000 1.045 152 T CA 0.133 62.124 62.100 -0.182 0.000 1.134 152 T CB 0.298 69.013 68.868 -0.254 0.000 0.961 152 T HN 1.096 nan 8.240 nan 0.000 0.545 153 S N 3.740 119.358 115.700 -0.137 0.000 2.614 153 S HA 0.161 4.630 4.470 -0.001 0.000 0.265 153 S C 0.980 175.655 174.600 0.126 0.000 1.303 153 S CA -0.864 57.322 58.200 -0.022 0.000 1.000 153 S CB 0.840 64.025 63.200 -0.025 0.000 0.935 153 S HN 0.674 nan 8.310 nan 0.000 0.551 154 Q N 0.236 120.122 119.800 0.144 0.000 2.250 154 Q HA 0.207 4.546 4.340 -0.001 0.000 0.200 154 Q C 1.962 178.073 176.000 0.186 0.000 0.941 154 Q CA 1.194 57.077 55.803 0.134 0.000 0.872 154 Q CB -0.441 28.341 28.738 0.074 0.000 0.965 154 Q HN 0.817 nan 8.270 nan 0.000 0.480 155 M N -1.206 118.537 119.600 0.238 0.000 2.149 155 M HA -0.203 4.276 4.480 -0.001 0.000 0.261 155 M C 1.768 178.206 176.300 0.229 0.000 1.064 155 M CA 1.648 57.068 55.300 0.200 0.000 1.102 155 M CB -0.694 32.010 32.600 0.173 0.000 1.369 155 M HN 0.186 nan 8.290 nan 0.000 0.408 156 Y N 1.636 122.095 120.300 0.265 0.000 2.081 156 Y HA -0.316 4.234 4.550 -0.001 0.000 0.280 156 Y C 2.501 178.471 175.900 0.116 0.000 1.163 156 Y CA 2.010 60.252 58.100 0.237 0.000 1.135 156 Y CB -0.265 38.358 38.460 0.271 0.000 0.970 156 Y HN 0.202 nan 8.280 nan 0.000 0.498 157 A N 0.381 123.449 122.820 0.412 0.000 2.125 157 A HA -0.133 4.186 4.320 -0.001 0.000 0.219 157 A C 1.967 179.602 177.584 0.084 0.000 1.156 157 A CA 1.479 53.669 52.037 0.255 0.000 0.671 157 A CB -0.422 18.703 19.000 0.208 0.000 0.794 157 A HN 0.513 nan 8.150 nan 0.000 0.459 158 K N -0.378 120.054 120.400 0.054 0.000 2.305 158 K HA 0.100 4.420 4.320 -0.001 0.000 0.199 158 K C 0.327 176.909 176.600 -0.031 0.000 1.047 158 K CA 0.166 56.461 56.287 0.013 0.000 0.976 158 K CB -0.570 31.941 32.500 0.018 0.000 0.765 158 K HN 0.569 nan 8.250 nan 0.000 0.474 159 L N 0.174 121.347 121.223 -0.083 0.000 2.416 159 L HA 0.344 4.684 4.340 -0.001 0.000 0.262 159 L C 0.735 177.540 176.870 -0.110 0.000 1.093 159 L CA -0.963 53.814 54.840 -0.106 0.000 0.801 159 L CB -0.209 41.764 42.059 -0.144 0.000 1.191 159 L HN -0.061 nan 8.230 nan 0.000 0.459 160 T N -2.222 112.284 114.554 -0.080 0.000 2.795 160 T HA 0.154 4.504 4.350 -0.001 0.000 0.314 160 T C 1.142 175.784 174.700 -0.096 0.000 1.069 160 T CA -0.172 61.891 62.100 -0.061 0.000 1.071 160 T CB 0.548 69.403 68.868 -0.022 0.000 0.988 160 T HN 0.638 nan 8.240 nan 0.000 0.543 161 K N 0.707 121.066 120.400 -0.068 0.000 2.020 161 K HA -0.059 4.261 4.320 -0.001 0.000 0.212 161 K C 2.581 179.113 176.600 -0.113 0.000 1.050 161 K CA 1.286 57.531 56.287 -0.071 0.000 0.929 161 K CB -0.435 32.045 32.500 -0.034 0.000 0.714 161 K HN 0.425 nan 8.250 nan 0.000 0.443 162 R N 1.146 121.560 120.500 -0.144 0.000 2.112 162 R HA -0.152 4.187 4.340 -0.001 0.000 0.242 162 R C 2.107 178.225 176.300 -0.303 0.000 1.137 162 R CA 1.787 57.720 56.100 -0.278 0.000 0.944 162 R CB -0.633 29.379 30.300 -0.481 0.000 0.857 162 R HN 0.482 nan 8.270 nan 0.000 0.435 163 E N 0.100 120.151 120.200 -0.247 0.000 2.204 163 E HA -0.193 4.156 4.350 -0.001 0.000 0.195 163 E C 2.138 178.615 176.600 -0.205 0.000 0.990 163 E CA 0.911 57.192 56.400 -0.197 0.000 0.821 163 E CB 0.008 29.634 29.700 -0.123 0.000 0.750 163 E HN 0.468 nan 8.360 nan 0.000 0.477 164 Q N 0.371 120.026 119.800 -0.242 0.000 2.062 164 Q HA -0.133 4.207 4.340 -0.001 0.000 0.196 164 Q C 2.191 178.140 176.000 -0.085 0.000 0.967 164 Q CA 0.943 56.558 55.803 -0.314 0.000 0.832 164 Q CB 0.059 28.570 28.738 -0.378 0.000 0.899 164 Q HN 0.273 nan 8.270 nan 0.000 0.442 165 Q N 0.483 120.241 119.800 -0.071 0.000 2.077 165 Q HA -0.186 4.153 4.340 -0.001 0.000 0.206 165 Q C 2.057 178.031 176.000 -0.044 0.000 0.989 165 Q CA 1.380 57.161 55.803 -0.037 0.000 0.853 165 Q CB -0.205 28.491 28.738 -0.069 0.000 0.907 165 Q HN 0.403 nan 8.270 nan 0.000 0.418 166 I N -0.233 120.279 120.570 -0.097 0.000 2.361 166 I HA -0.251 3.919 4.170 -0.001 0.000 0.251 166 I C 2.099 178.211 176.117 -0.008 0.000 1.133 166 I CA 0.629 61.882 61.300 -0.078 0.000 1.413 166 I CB -0.065 37.854 38.000 -0.136 0.000 1.073 166 I HN 0.223 nan 8.210 nan 0.000 0.424 167 I N 0.683 121.263 120.570 0.017 0.000 2.400 167 I HA -0.170 3.999 4.170 -0.001 0.000 0.248 167 I C 2.323 178.546 176.117 0.176 0.000 1.109 167 I CA 1.434 62.802 61.300 0.113 0.000 1.425 167 I CB -0.281 37.804 38.000 0.142 0.000 1.094 167 I HN 0.005 nan 8.210 nan 0.000 0.425 168 K N 0.274 120.791 120.400 0.194 0.000 2.034 168 K HA -0.201 4.119 4.320 -0.001 0.000 0.214 168 K C 1.989 178.651 176.600 0.103 0.000 1.051 168 K CA 1.894 58.287 56.287 0.178 0.000 0.931 168 K CB -0.602 31.998 32.500 0.167 0.000 0.715 168 K HN 0.334 nan 8.250 nan 0.000 0.446 169 L N 1.059 122.321 121.223 0.066 0.000 2.191 169 L HA -0.126 4.214 4.340 -0.001 0.000 0.212 169 L C 2.451 179.351 176.870 0.050 0.000 1.103 169 L CA 0.556 55.419 54.840 0.037 0.000 0.769 169 L CB -0.477 41.584 42.059 0.003 0.000 0.908 169 L HN 0.247 nan 8.230 nan 0.000 0.438 170 L N 0.223 121.490 121.223 0.073 0.000 2.109 170 L HA -0.041 4.299 4.340 -0.001 0.000 0.207 170 L C 2.297 179.224 176.870 0.095 0.000 1.086 170 L CA 1.527 56.419 54.840 0.087 0.000 0.760 170 L CB -0.605 41.524 42.059 0.116 0.000 0.910 170 L HN 0.315 nan 8.230 nan 0.000 0.437 171 G N -1.633 107.236 108.800 0.114 0.000 2.598 171 G HA2 -0.147 3.813 3.960 -0.001 0.000 0.215 171 G HA3 -0.147 3.813 3.960 -0.001 0.000 0.215 171 G C 1.320 176.259 174.900 0.064 0.000 1.131 171 G CA 0.466 45.627 45.100 0.101 0.000 0.785 171 G HN 0.388 nan 8.290 nan 0.000 0.539 172 S N 0.116 115.849 115.700 0.057 0.000 2.634 172 S HA 0.336 4.806 4.470 -0.001 0.000 0.221 172 S C 1.833 176.454 174.600 0.035 0.000 0.952 172 S CA 0.431 58.654 58.200 0.039 0.000 0.930 172 S CB -0.013 63.206 63.200 0.032 0.000 0.780 172 S HN 0.939 nan 8.310 nan 0.000 0.498 173 G N 1.704 110.528 108.800 0.041 0.000 2.187 173 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.261 173 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.261 173 G C 0.267 175.186 174.900 0.031 0.000 1.000 173 G CA 0.206 45.327 45.100 0.035 0.000 0.718 173 G HN 0.862 nan 8.290 nan 0.000 0.519 174 A N -0.310 122.527 122.820 0.029 0.000 2.425 174 A HA 0.708 5.028 4.320 -0.001 0.000 0.242 174 A C 1.008 178.607 177.584 0.024 0.000 1.077 174 A CA 1.071 53.120 52.037 0.020 0.000 0.781 174 A CB 0.612 19.619 19.000 0.010 0.000 1.020 174 A HN 1.553 nan 8.150 nan 0.000 0.494 175 S N 0.288 115.999 115.700 0.018 0.000 2.645 175 S HA 0.121 4.590 4.470 -0.001 0.000 0.266 175 S C 1.373 175.984 174.600 0.018 0.000 1.258 175 S CA -0.454 57.759 58.200 0.022 0.000 0.990 175 S CB 0.224 63.435 63.200 0.019 0.000 0.967 175 S HN 0.725 nan 8.310 nan 0.000 0.556 176 N N 1.474 120.188 118.700 0.023 0.000 2.011 176 N HA -0.132 4.608 4.740 -0.001 0.000 0.199 176 N C 1.621 177.136 175.510 0.008 0.000 1.047 176 N CA 2.005 55.066 53.050 0.018 0.000 0.863 176 N CB -0.915 37.586 38.487 0.023 0.000 1.056 176 N HN 0.585 nan 8.380 nan 0.000 0.427 177 I N 1.680 122.256 120.570 0.010 0.000 2.185 177 I HA -0.262 3.908 4.170 -0.001 0.000 0.246 177 I C 2.031 178.147 176.117 -0.002 0.000 1.088 177 I CA 1.399 62.703 61.300 0.007 0.000 1.347 177 I CB -0.346 37.661 38.000 0.012 0.000 1.041 177 I HN 0.278 nan 8.210 nan 0.000 0.415 178 E N -0.034 120.164 120.200 -0.003 0.000 2.204 178 E HA -0.153 4.196 4.350 -0.001 0.000 0.194 178 E C 2.329 178.907 176.600 -0.037 0.000 0.989 178 E CA 1.032 57.424 56.400 -0.013 0.000 0.824 178 E CB -0.079 29.618 29.700 -0.005 0.000 0.756 178 E HN 0.519 nan 8.360 nan 0.000 0.477 179 I N 1.083 121.633 120.570 -0.034 0.000 2.235 179 I HA -0.171 3.998 4.170 -0.001 0.000 0.241 179 I C 2.507 178.572 176.117 -0.087 0.000 1.085 179 I CA 0.695 61.960 61.300 -0.058 0.000 1.378 179 I CB -0.301 37.678 38.000 -0.036 0.000 1.076 179 I HN 0.043 nan 8.210 nan 0.000 0.415 180 A N 0.222 123.012 122.820 -0.051 0.000 2.139 180 A HA -0.253 4.066 4.320 -0.001 0.000 0.221 180 A C 1.591 179.137 177.584 -0.062 0.000 1.159 180 A CA 2.154 54.166 52.037 -0.042 0.000 0.662 180 A CB -0.571 18.426 19.000 -0.005 0.000 0.796 180 A HN 0.400 nan 8.150 nan 0.000 0.463 181 D N -1.469 118.882 120.400 -0.081 0.000 2.366 181 D HA 0.091 4.730 4.640 -0.001 0.000 0.205 181 D C 1.797 177.943 176.300 -0.255 0.000 1.022 181 D CA 0.672 54.626 54.000 -0.076 0.000 0.868 181 D CB 0.111 40.903 40.800 -0.013 0.000 0.953 181 D HN 0.428 nan 8.370 nan 0.000 0.514 182 K N -0.212 119.981 120.400 -0.346 0.000 2.284 182 K HA 0.231 4.551 4.320 -0.001 0.000 0.198 182 K C 1.335 177.379 176.600 -0.927 0.000 1.048 182 K CA 0.299 56.277 56.287 -0.516 0.000 0.987 182 K CB 0.618 32.965 32.500 -0.254 0.000 0.800 182 K HN 0.103 nan 8.250 nan 0.000 0.486 183 L N 0.148 120.964 121.223 -0.678 0.000 2.640 183 L HA 0.242 4.582 4.340 -0.001 0.000 0.230 183 L C -0.565 176.077 176.870 -0.381 0.000 1.123 183 L CA -0.228 54.295 54.840 -0.528 0.000 0.900 183 L CB -0.092 41.835 42.059 -0.220 0.000 1.146 183 L HN 0.090 nan 8.230 nan 0.000 0.484 184 F N -0.702 119.249 119.950 0.002 0.000 2.695 184 F HA -0.207 4.320 4.527 -0.001 0.000 0.305 184 F C -0.296 175.508 175.800 0.007 0.000 1.044 184 F CA -0.310 57.693 58.000 0.005 0.000 1.049 184 F CB -1.840 37.163 39.000 0.004 0.000 1.267 184 F HN -0.137 nan 8.300 nan 0.000 0.828 185 V N -0.103 119.866 119.914 0.091 0.000 3.114 185 V HA 0.587 4.706 4.120 -0.001 0.000 0.308 185 V C 0.128 176.252 176.094 0.050 0.000 1.168 185 V CA -0.715 61.625 62.300 0.066 0.000 1.015 185 V CB 2.183 34.026 31.823 0.033 0.000 1.050 185 V HN 0.457 nan 8.190 nan 0.000 0.433 186 S N 0.642 116.370 115.700 0.046 0.000 2.569 186 S HA 0.035 4.505 4.470 -0.001 0.000 0.274 186 S C 1.123 175.739 174.600 0.026 0.000 1.353 186 S CA 0.641 58.861 58.200 0.033 0.000 1.023 186 S CB 0.753 63.968 63.200 0.025 0.000 0.876 186 S HN 0.908 nan 8.310 nan 0.000 0.540 187 E N 2.217 122.429 120.200 0.019 0.000 2.047 187 E HA -0.178 4.172 4.350 -0.001 0.000 0.191 187 E C 1.379 177.986 176.600 0.011 0.000 0.987 187 E CA 0.871 57.279 56.400 0.014 0.000 0.799 187 E CB -0.245 29.463 29.700 0.013 0.000 0.752 187 E HN 0.706 nan 8.360 nan 0.000 0.449 188 N N 0.097 118.800 118.700 0.006 0.000 2.348 188 N HA -0.110 4.630 4.740 -0.001 0.000 0.185 188 N C 1.599 177.105 175.510 -0.008 0.000 1.019 188 N CA 1.321 54.367 53.050 -0.006 0.000 0.880 188 N CB -0.172 38.306 38.487 -0.013 0.000 0.965 188 N HN 0.188 nan 8.380 nan 0.000 0.437 189 T N 0.168 114.730 114.554 0.015 0.000 2.770 189 T HA -0.043 4.307 4.350 -0.001 0.000 0.258 189 T C 2.063 176.826 174.700 0.105 0.000 1.039 189 T CA 0.756 62.880 62.100 0.041 0.000 1.143 189 T CB -0.395 68.516 68.868 0.071 0.000 0.866 189 T HN 0.079 nan 8.240 nan 0.000 0.428 190 V N 1.427 121.392 119.914 0.086 0.000 2.407 190 V HA -0.128 3.991 4.120 -0.001 0.000 0.248 190 V C 2.338 178.460 176.094 0.045 0.000 1.055 190 V CA 1.987 64.334 62.300 0.077 0.000 1.049 190 V CB -0.503 31.330 31.823 0.017 0.000 0.662 190 V HN 0.373 nan 8.190 nan 0.000 0.455 191 K N -0.704 119.704 120.400 0.014 0.000 2.097 191 K HA -0.158 4.161 4.320 -0.001 0.000 0.206 191 K C 2.107 178.680 176.600 -0.044 0.000 1.049 191 K CA 2.051 58.329 56.287 -0.015 0.000 0.933 191 K CB -0.293 32.202 32.500 -0.008 0.000 0.717 191 K HN 0.613 nan 8.250 nan 0.000 0.442 192 T N -0.100 114.422 114.554 -0.053 0.000 2.857 192 T HA -0.084 4.265 4.350 -0.001 0.000 0.266 192 T C 1.504 176.122 174.700 -0.136 0.000 1.048 192 T CA 0.793 62.824 62.100 -0.115 0.000 1.139 192 T CB -0.208 68.564 68.868 -0.160 0.000 0.874 192 T HN 0.304 nan 8.240 nan 0.000 0.455 193 H N 0.902 119.917 119.070 -0.093 0.000 2.326 193 H HA 0.089 4.645 4.556 -0.001 0.000 0.301 193 H C 2.382 177.600 175.328 -0.184 0.000 1.081 193 H CA 1.055 57.037 56.048 -0.111 0.000 1.334 193 H CB -0.442 29.264 29.762 -0.093 0.000 1.385 193 H HN 0.276 nan 8.280 nan 0.000 0.504 194 L N -0.224 120.938 121.223 -0.101 0.000 2.013 194 L HA -0.264 4.075 4.340 -0.001 0.000 0.212 194 L C 2.625 179.018 176.870 -0.795 0.000 1.073 194 L CA 1.650 56.252 54.840 -0.398 0.000 0.753 194 L CB -0.604 41.249 42.059 -0.345 0.000 0.890 194 L HN 0.334 nan 8.230 nan 0.000 0.432 195 H N 0.428 119.136 119.070 -0.603 0.000 2.319 195 H HA -0.201 4.355 4.556 -0.001 0.000 0.297 195 H C 2.047 177.159 175.328 -0.360 0.000 1.097 195 H CA 2.483 58.223 56.048 -0.514 0.000 1.285 195 H CB -0.026 29.589 29.762 -0.244 0.000 1.368 195 H HN 0.404 nan 8.280 nan 0.000 0.495 196 N N -0.607 118.015 118.700 -0.130 0.000 2.166 196 N HA -0.134 4.606 4.740 -0.001 0.000 0.186 196 N C 1.850 177.266 175.510 -0.156 0.000 1.019 196 N CA 1.112 54.103 53.050 -0.098 0.000 0.856 196 N CB 0.066 38.520 38.487 -0.056 0.000 0.993 196 N HN 0.117 nan 8.380 nan 0.000 0.426 197 V N 1.098 120.884 119.914 -0.213 0.000 2.490 197 V HA -0.185 3.934 4.120 -0.001 0.000 0.250 197 V C 1.681 177.717 176.094 -0.095 0.000 1.061 197 V CA 1.324 63.523 62.300 -0.169 0.000 1.064 197 V CB -0.724 31.003 31.823 -0.161 0.000 0.670 197 V HN 0.230 nan 8.190 nan 0.000 0.461 198 F N 0.913 120.736 119.950 -0.211 0.000 2.202 198 F HA -0.067 4.460 4.527 -0.001 0.000 0.301 198 F C 1.127 176.768 175.800 -0.265 0.000 1.082 198 F CA 0.602 58.449 58.000 -0.254 0.000 1.313 198 F CB -0.643 38.209 39.000 -0.247 0.000 1.024 198 F HN 0.256 nan 8.300 nan 0.000 0.495 199 K N -0.594 119.779 120.400 -0.046 0.000 2.270 199 K HA 0.338 4.657 4.320 -0.001 0.000 0.255 199 K C 0.265 176.805 176.600 -0.100 0.000 0.936 199 K CA -0.485 55.749 56.287 -0.090 0.000 0.809 199 K CB 1.559 34.013 32.500 -0.077 0.000 1.131 199 K HN -0.283 nan 8.250 nan 0.000 0.427 200 K N 1.560 121.897 120.400 -0.105 0.000 2.525 200 K HA 0.187 4.507 4.320 -0.001 0.000 0.192 200 K C 1.235 177.732 176.600 -0.171 0.000 1.029 200 K CA 0.235 56.459 56.287 -0.105 0.000 1.029 200 K CB -0.191 32.270 32.500 -0.066 0.000 0.814 200 K HN 0.618 nan 8.250 nan 0.000 0.503 201 I N 1.131 121.526 120.570 -0.291 0.000 2.161 201 I HA -0.500 3.670 4.170 -0.001 0.000 0.246 201 I C 0.776 176.668 176.117 -0.374 0.000 1.048 201 I CA 1.925 62.886 61.300 -0.565 0.000 1.314 201 I CB -0.193 37.385 38.000 -0.703 0.000 1.014 201 I HN 0.577 nan 8.210 nan 0.000 0.418 202 N N -1.347 117.219 118.700 -0.225 0.000 2.999 202 N HA -0.136 4.603 4.740 -0.001 0.000 0.242 202 N C 0.122 175.523 175.510 -0.182 0.000 1.016 202 N CA 0.319 53.277 53.050 -0.154 0.000 0.894 202 N CB -0.696 37.732 38.487 -0.097 0.000 1.113 202 N HN 0.438 nan 8.380 nan 0.000 0.555 203 A N 0.967 123.620 122.820 -0.279 0.000 2.484 203 A HA 0.137 4.456 4.320 -0.001 0.000 0.268 203 A C 1.162 178.479 177.584 -0.446 0.000 1.114 203 A CA 0.197 51.988 52.037 -0.410 0.000 0.780 203 A CB 0.358 18.941 19.000 -0.695 0.000 1.061 203 A HN 0.358 nan 8.150 nan 0.000 0.505 204 K N 1.151 121.373 120.400 -0.296 0.000 2.362 204 K HA -0.090 4.229 4.320 -0.001 0.000 0.200 204 K C 0.233 176.673 176.600 -0.267 0.000 1.046 204 K CA 1.315 57.467 56.287 -0.225 0.000 0.952 204 K CB -0.133 32.280 32.500 -0.145 0.000 0.753 204 K HN 0.981 nan 8.250 nan 0.000 0.466 205 N N -2.266 116.174 118.700 -0.432 0.000 3.261 205 N HA 0.019 4.758 4.740 -0.001 0.000 0.248 205 N C -0.055 175.139 175.510 -0.526 0.000 1.498 205 N CA -0.842 51.969 53.050 -0.399 0.000 0.884 205 N CB 0.544 38.954 38.487 -0.129 0.000 1.428 205 N HN -0.303 nan 8.380 nan 0.000 0.517 206 R N -0.909 119.467 120.500 -0.207 0.000 2.105 206 R HA -0.042 4.297 4.340 -0.001 0.000 0.239 206 R C 1.227 177.486 176.300 -0.068 0.000 1.135 206 R CA 1.323 57.402 56.100 -0.035 0.000 0.967 206 R CB -0.399 29.972 30.300 0.119 0.000 0.861 206 R HN 0.544 nan 8.270 nan 0.000 0.442 207 L N 1.219 122.397 121.223 -0.075 0.000 1.994 207 L HA -0.194 4.146 4.340 -0.001 0.000 0.208 207 L C 2.320 179.143 176.870 -0.079 0.000 1.071 207 L CA 1.810 56.613 54.840 -0.062 0.000 0.745 207 L CB -0.515 41.518 42.059 -0.044 0.000 0.892 207 L HN 0.225 nan 8.230 nan 0.000 0.431 208 Q N -1.400 118.335 119.800 -0.107 0.000 2.234 208 Q HA -0.186 4.153 4.340 -0.001 0.000 0.206 208 Q C 2.083 178.062 176.000 -0.034 0.000 0.980 208 Q CA 1.456 57.216 55.803 -0.073 0.000 0.869 208 Q CB -0.163 28.506 28.738 -0.114 0.000 0.912 208 Q HN 0.652 nan 8.270 nan 0.000 0.436 209 A N 0.946 123.694 122.820 -0.121 0.000 1.903 209 A HA -0.075 4.244 4.320 -0.001 0.000 0.213 209 A C 2.050 179.738 177.584 0.174 0.000 1.185 209 A CA 0.750 52.780 52.037 -0.011 0.000 0.628 209 A CB -0.463 18.474 19.000 -0.105 0.000 0.830 209 A HN 0.417 nan 8.150 nan 0.000 0.446 210 L N -2.027 119.255 121.223 0.097 0.000 2.291 210 L HA 0.129 4.469 4.340 -0.001 0.000 0.214 210 L C 1.849 178.761 176.870 0.069 0.000 1.120 210 L CA 1.435 56.336 54.840 0.101 0.000 0.799 210 L CB -0.318 41.772 42.059 0.051 0.000 0.925 210 L HN 0.246 nan 8.230 nan 0.000 0.446 211 I N -1.496 119.094 120.570 0.034 0.000 2.876 211 I HA -0.107 4.062 4.170 -0.001 0.000 0.264 211 I C 2.105 178.278 176.117 0.093 0.000 1.204 211 I CA 0.840 62.133 61.300 -0.012 0.000 1.485 211 I CB -0.133 37.806 38.000 -0.102 0.000 1.103 211 I HN 0.493 nan 8.210 nan 0.000 0.446 212 W N 1.542 122.830 121.300 -0.021 0.000 2.481 212 W HA -0.000 4.660 4.660 -0.001 0.000 0.293 212 W C 2.432 178.967 176.519 0.026 0.000 1.201 212 W CA 1.356 58.705 57.345 0.006 0.000 1.328 212 W CB 0.063 29.525 29.460 0.003 0.000 1.112 212 W HN 0.011 nan 8.180 nan 0.000 0.546 213 A N 0.508 123.562 122.820 0.390 0.000 1.898 213 A HA -0.096 4.223 4.320 -0.001 0.000 0.214 213 A C 1.907 179.505 177.584 0.023 0.000 1.183 213 A CA 1.487 53.684 52.037 0.267 0.000 0.622 213 A CB -0.644 18.586 19.000 0.383 0.000 0.824 213 A HN 0.281 nan 8.150 nan 0.000 0.444 214 K N -0.549 119.873 120.400 0.037 0.000 2.211 214 K HA -0.129 4.191 4.320 -0.001 0.000 0.204 214 K C 1.077 177.653 176.600 -0.039 0.000 1.047 214 K CA 1.364 57.654 56.287 0.006 0.000 0.935 214 K CB -0.115 32.396 32.500 0.018 0.000 0.728 214 K HN 0.368 nan 8.250 nan 0.000 0.452 215 N N 0.584 119.224 118.700 -0.100 0.000 2.270 215 N HA 0.041 4.781 4.740 -0.001 0.000 0.198 215 N C -0.939 174.400 175.510 -0.285 0.000 1.117 215 N CA 0.033 52.996 53.050 -0.145 0.000 0.845 215 N CB 0.329 38.740 38.487 -0.125 0.000 0.980 215 N HN 0.109 nan 8.380 nan 0.000 0.486 216 N N 0.000 118.489 118.700 -0.351 0.000 1.763 216 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 216 N CA 0.000 52.748 53.050 -0.504 0.000 0.885 216 N CB 0.000 37.821 38.487 -1.110 0.000 1.341 216 N HN 0.000 nan 8.380 nan 0.000 0.667