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 1w7s_1_D DATA FIRST_RESID 2 DATA SEQUENCE SKGEELFTGV VPILVELDGD VNGHKFSVSG EGEGDATYGK LTLKFICTTG DATA SEQUENCE KLPVPWPTLV TTFXXXVQCF SRYPDHMKRH DFFKSAMPEG YVQERTIFFK DATA SEQUENCE DDGNYKTRAE VKFEGDTLVN RIELKGIDFK EDGNILGHKL EYNYNSHNVY DATA SEQUENCE IMADKQKNGI KVNFKIRHNI EDGSVQLADH YQQNTPIGDG PVLLPDNHYL DATA SEQUENCE STQSALSKDP NEKRDHMVLL EFVTAAGITH 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.574 174.600 -0.043 0.000 1.055 2 S CA 0.000 58.159 58.200 -0.068 0.000 1.107 2 S CB 0.000 63.145 63.200 -0.092 0.000 0.593 3 K N 0.650 121.026 120.400 -0.040 0.000 2.097 3 K HA -0.003 4.318 4.320 0.000 0.000 0.206 3 K C 2.141 178.729 176.600 -0.021 0.000 1.049 3 K CA 1.705 57.972 56.287 -0.034 0.000 0.933 3 K CB -0.798 31.679 32.500 -0.039 0.000 0.717 3 K HN 0.743 nan 8.250 nan 0.000 0.442 4 G N 1.067 109.863 108.800 -0.007 0.000 2.443 4 G HA2 -0.280 3.680 3.960 0.000 0.000 0.219 4 G HA3 -0.280 3.680 3.960 0.000 0.000 0.219 4 G C 1.263 176.262 174.900 0.164 0.000 1.131 4 G CA 0.525 45.660 45.100 0.059 0.000 0.775 4 G HN 0.368 nan 8.290 nan 0.000 0.547 5 E N 1.142 121.389 120.200 0.078 0.000 2.097 5 E HA -0.250 4.100 4.350 0.000 0.000 0.196 5 E C 2.376 179.073 176.600 0.160 0.000 1.000 5 E CA 1.655 58.113 56.400 0.096 0.000 0.804 5 E CB -0.083 29.615 29.700 -0.004 0.000 0.740 5 E HN 0.721 nan 8.360 nan 0.000 0.454 6 E N 0.403 120.645 120.200 0.070 0.000 2.265 6 E HA -0.174 4.176 4.350 0.000 0.000 0.196 6 E C 1.994 178.594 176.600 -0.000 0.000 0.996 6 E CA 0.980 57.397 56.400 0.029 0.000 0.832 6 E CB -0.432 29.257 29.700 -0.018 0.000 0.756 6 E HN 0.349 nan 8.360 nan 0.000 0.491 7 L N -0.516 120.685 121.223 -0.036 0.000 2.551 7 L HA 0.040 4.380 4.340 0.000 0.000 0.228 7 L C 0.878 177.546 176.870 -0.337 0.000 1.153 7 L CA 0.532 55.198 54.840 -0.290 0.000 0.851 7 L CB -0.138 41.551 42.059 -0.616 0.000 0.959 7 L HN 0.120 nan 8.230 nan 0.000 0.451 8 F N -1.636 118.339 119.950 0.042 0.000 2.683 8 F HA 0.058 4.585 4.527 0.000 0.000 0.306 8 F C 2.194 178.047 175.800 0.088 0.000 1.102 8 F CA 0.100 58.159 58.000 0.098 0.000 1.244 8 F CB -0.109 38.914 39.000 0.040 0.000 1.029 8 F HN -0.012 nan 8.300 nan 0.000 0.545 9 T N -2.516 112.135 114.554 0.162 0.000 2.962 9 T HA 0.156 4.507 4.350 0.000 0.000 0.270 9 T C 1.256 176.021 174.700 0.107 0.000 1.088 9 T CA 0.905 63.070 62.100 0.108 0.000 1.127 9 T CB -0.268 68.635 68.868 0.059 0.000 0.883 9 T HN 0.199 nan 8.240 nan 0.000 0.493 10 G N 0.401 109.271 108.800 0.116 0.000 3.075 10 G HA2 0.564 4.524 3.960 0.000 0.000 0.253 10 G HA3 0.564 4.524 3.960 0.000 0.000 0.253 10 G C -1.033 173.965 174.900 0.164 0.000 1.353 10 G CA -0.806 44.367 45.100 0.121 0.000 1.051 10 G HN 0.218 nan 8.290 nan 0.000 0.553 11 V N 0.127 120.119 119.914 0.130 0.000 2.555 11 V HA 0.342 4.462 4.120 0.000 0.000 0.286 11 V C -0.088 176.071 176.094 0.109 0.000 1.044 11 V CA -0.190 62.179 62.300 0.116 0.000 1.026 11 V CB 1.022 32.883 31.823 0.063 0.000 0.981 11 V HN 0.358 nan 8.190 nan 0.000 0.480 12 V N 7.818 127.818 119.914 0.143 0.000 2.444 12 V HA 0.386 4.506 4.120 0.000 0.000 0.294 12 V C -2.304 173.828 176.094 0.062 0.000 1.022 12 V CA -1.941 60.459 62.300 0.167 0.000 0.850 12 V CB 1.994 34.036 31.823 0.365 0.000 0.992 12 V HN 0.736 nan 8.190 nan 0.000 0.426 13 P HA 0.384 nan 4.420 nan 0.000 0.271 13 P C -0.756 176.523 177.300 -0.034 0.000 1.218 13 P CA 0.058 63.143 63.100 -0.026 0.000 0.780 13 P CB 0.807 32.499 31.700 -0.013 0.000 0.901 14 I N 2.043 122.563 120.570 -0.083 0.000 2.608 14 I HA 0.409 4.580 4.170 0.000 0.000 0.295 14 I C -0.370 175.704 176.117 -0.072 0.000 1.049 14 I CA -0.892 60.365 61.300 -0.071 0.000 1.063 14 I CB 1.885 39.813 38.000 -0.120 0.000 1.248 14 I HN 0.057 nan 8.210 nan 0.000 0.424 15 L N 5.860 127.058 121.223 -0.040 0.000 2.386 15 L HA 0.659 4.999 4.340 0.000 0.000 0.271 15 L C -0.998 175.881 176.870 0.016 0.000 0.993 15 L CA -0.793 54.029 54.840 -0.030 0.000 0.819 15 L CB 2.396 44.442 42.059 -0.021 0.000 1.294 15 L HN 0.271 nan 8.230 nan 0.000 0.414 16 V N 2.816 122.754 119.914 0.039 0.000 2.656 16 V HA 0.556 4.676 4.120 0.000 0.000 0.307 16 V C -0.663 175.504 176.094 0.122 0.000 1.051 16 V CA -0.757 61.620 62.300 0.129 0.000 0.893 16 V CB 2.425 34.408 31.823 0.267 0.000 0.999 16 V HN 0.639 nan 8.190 nan 0.000 0.426 17 E N 4.421 124.702 120.200 0.134 0.000 2.263 17 E HA 0.519 4.870 4.350 0.000 0.000 0.268 17 E C -1.692 174.993 176.600 0.143 0.000 0.884 17 E CA -0.647 55.824 56.400 0.119 0.000 0.766 17 E CB 3.002 32.745 29.700 0.071 0.000 1.196 17 E HN 0.404 nan 8.360 nan 0.000 0.416 18 L N 2.731 124.050 121.223 0.160 0.000 2.410 18 L HA 0.539 4.879 4.340 0.000 0.000 0.270 18 L C -1.322 175.557 176.870 0.014 0.000 0.983 18 L CA -0.386 54.534 54.840 0.134 0.000 0.822 18 L CB 1.753 43.996 42.059 0.307 0.000 1.285 18 L HN 0.372 nan 8.230 nan 0.000 0.409 19 D N 3.673 124.023 120.400 -0.082 0.000 2.308 19 D HA 0.698 5.339 4.640 0.000 0.000 0.242 19 D C -0.068 176.006 176.300 -0.376 0.000 1.059 19 D CA 0.028 53.905 54.000 -0.204 0.000 0.830 19 D CB 2.426 43.151 40.800 -0.126 0.000 1.161 19 D HN 0.805 nan 8.370 nan 0.000 0.494 20 G N 0.636 108.971 108.800 -0.776 0.000 2.519 20 G HA2 0.479 4.439 3.960 0.000 0.000 0.307 20 G HA3 0.479 4.439 3.960 0.000 0.000 0.307 20 G C -1.423 172.991 174.900 -0.809 0.000 1.266 20 G CA -0.469 43.992 45.100 -1.065 0.000 0.970 20 G HN 0.295 nan 8.290 nan 0.000 0.481 21 D N 0.497 120.680 120.400 -0.362 0.000 2.616 21 D HA 0.381 5.021 4.640 0.000 0.000 0.238 21 D C -1.276 175.067 176.300 0.072 0.000 1.354 21 D CA -0.234 53.722 54.000 -0.074 0.000 0.970 21 D CB 1.934 42.699 40.800 -0.059 0.000 1.369 21 D HN 0.177 nan 8.370 nan 0.000 0.585 22 V N 5.106 125.148 119.914 0.213 0.000 2.407 22 V HA 0.401 4.521 4.120 0.000 0.000 0.291 22 V C 0.920 177.168 176.094 0.256 0.000 1.018 22 V CA -0.805 61.600 62.300 0.176 0.000 0.842 22 V CB 1.190 33.016 31.823 0.004 0.000 0.996 22 V HN 0.786 nan 8.190 nan 0.000 0.426 23 N N 3.951 122.809 118.700 0.264 0.000 2.721 23 N HA -0.266 4.475 4.740 0.000 0.000 0.249 23 N C 1.203 176.850 175.510 0.227 0.000 1.072 23 N CA 0.680 53.894 53.050 0.274 0.000 0.710 23 N CB -0.569 38.104 38.487 0.311 0.000 0.993 23 N HN 1.374 nan 8.380 nan 0.000 0.547 24 G N -0.773 108.108 108.800 0.135 0.000 2.225 24 G HA2 -0.315 3.646 3.960 0.000 0.000 0.254 24 G HA3 -0.315 3.646 3.960 0.000 0.000 0.254 24 G C -0.141 174.726 174.900 -0.056 0.000 0.988 24 G CA 0.606 45.708 45.100 0.003 0.000 0.625 24 G HN 0.681 nan 8.290 nan 0.000 0.527 25 H N 1.745 120.855 119.070 0.066 0.000 3.015 25 H HA 0.519 5.075 4.556 0.000 0.000 0.268 25 H C 0.657 176.093 175.328 0.180 0.000 1.113 25 H CA 0.332 56.437 56.048 0.094 0.000 1.479 25 H CB 0.553 30.352 29.762 0.061 0.000 1.493 25 H HN 0.316 nan 8.280 nan 0.000 0.486 26 K N 3.831 124.345 120.400 0.189 0.000 2.143 26 K HA 0.429 4.749 4.320 0.000 0.000 0.272 26 K C -0.732 176.007 176.600 0.230 0.000 1.001 26 K CA -0.567 55.781 56.287 0.101 0.000 0.915 26 K CB 1.050 33.556 32.500 0.010 0.000 1.047 26 K HN 0.497 nan 8.250 nan 0.000 0.458 27 F N -2.296 117.647 119.950 -0.013 0.000 2.713 27 F HA 0.575 5.102 4.527 0.001 0.000 0.311 27 F C -1.037 174.764 175.800 0.001 0.000 1.141 27 F CA -1.026 56.966 58.000 -0.012 0.000 0.939 27 F CB 1.404 40.377 39.000 -0.046 0.000 1.325 27 F HN 0.224 nan 8.300 nan 0.000 0.453 28 S N 0.810 116.606 115.700 0.159 0.000 2.536 28 S HA 0.847 5.317 4.470 0.000 0.000 0.287 28 S C -1.444 173.293 174.600 0.228 0.000 1.101 28 S CA -0.757 57.502 58.200 0.098 0.000 0.950 28 S CB 2.154 65.388 63.200 0.057 0.000 1.056 28 S HN 0.639 nan 8.310 nan 0.000 0.481 29 V N 2.028 122.086 119.914 0.239 0.000 2.709 29 V HA 0.605 4.725 4.120 0.000 0.000 0.308 29 V C -0.506 175.706 176.094 0.196 0.000 1.062 29 V CA -0.616 61.855 62.300 0.286 0.000 0.901 29 V CB 2.194 34.266 31.823 0.416 0.000 1.003 29 V HN 0.866 nan 8.190 nan 0.000 0.425 30 S N 2.094 117.890 115.700 0.162 0.000 2.501 30 S HA 0.885 5.356 4.470 0.000 0.000 0.301 30 S C 0.171 174.809 174.600 0.064 0.000 1.096 30 S CA -0.442 57.816 58.200 0.097 0.000 1.063 30 S CB 1.880 65.116 63.200 0.059 0.000 1.042 30 S HN 1.152 nan 8.310 nan 0.000 0.494 31 G N 1.162 109.965 108.800 0.005 0.000 2.619 31 G HA2 0.759 4.720 3.960 0.000 0.000 0.296 31 G HA3 0.759 4.720 3.960 0.000 0.000 0.296 31 G C -1.591 173.170 174.900 -0.232 0.000 1.334 31 G CA -0.843 44.122 45.100 -0.225 0.000 0.934 31 G HN 0.708 nan 8.290 nan 0.000 0.476 32 E N -0.645 119.345 120.200 -0.350 0.000 2.407 32 E HA 0.772 5.122 4.350 0.000 0.000 0.279 32 E C -0.128 176.299 176.600 -0.288 0.000 1.012 32 E CA -0.678 55.575 56.400 -0.246 0.000 0.800 32 E CB 1.844 31.448 29.700 -0.160 0.000 1.276 32 E HN 1.508 nan 8.360 nan 0.000 0.452 33 G N 0.840 109.507 108.800 -0.221 0.000 2.513 33 G HA2 0.350 4.311 3.960 0.000 0.000 0.182 33 G HA3 0.350 4.311 3.960 0.000 0.000 0.182 33 G C -1.629 173.154 174.900 -0.195 0.000 1.190 33 G CA -0.059 44.911 45.100 -0.217 0.000 0.987 33 G HN 0.924 nan 8.290 nan 0.000 0.479 34 E N -1.311 118.749 120.200 -0.233 0.000 2.423 34 E HA 0.611 4.961 4.350 0.000 0.000 0.280 34 E C -0.596 175.762 176.600 -0.403 0.000 1.030 34 E CA -0.742 55.506 56.400 -0.253 0.000 0.812 34 E CB 1.648 31.258 29.700 -0.151 0.000 1.313 34 E HN 1.425 nan 8.360 nan 0.000 0.456 35 G N 0.341 108.809 108.800 -0.552 0.000 2.571 35 G HA2 0.495 4.456 3.960 0.000 0.000 0.304 35 G HA3 0.495 4.456 3.960 0.000 0.000 0.304 35 G C -1.628 173.188 174.900 -0.139 0.000 1.314 35 G CA -0.465 44.155 45.100 -0.799 0.000 0.975 35 G HN 0.412 nan 8.290 nan 0.000 0.485 36 D N 1.094 121.547 120.400 0.087 0.000 2.363 36 D HA 0.441 5.081 4.640 0.000 0.000 0.258 36 D C 1.072 177.576 176.300 0.339 0.000 1.259 36 D CA -0.119 54.043 54.000 0.271 0.000 0.921 36 D CB 1.270 42.222 40.800 0.253 0.000 1.201 36 D HN 0.387 nan 8.370 nan 0.000 0.524 37 A N 1.821 124.897 122.820 0.426 0.000 2.121 37 A HA -0.071 4.249 4.320 0.000 0.000 0.218 37 A C 1.959 179.619 177.584 0.128 0.000 1.154 37 A CA 1.197 53.423 52.037 0.315 0.000 0.679 37 A CB -0.205 18.962 19.000 0.277 0.000 0.795 37 A HN 0.485 nan 8.150 nan 0.000 0.458 38 T N -1.071 113.493 114.554 0.016 0.000 2.803 38 T HA -0.166 4.184 4.350 0.000 0.000 0.269 38 T C 1.011 175.399 174.700 -0.520 0.000 1.052 38 T CA 1.809 63.726 62.100 -0.305 0.000 1.136 38 T CB -0.406 68.169 68.868 -0.487 0.000 0.864 38 T HN 0.724 nan 8.240 nan 0.000 0.467 39 Y N -0.411 119.980 120.300 0.151 0.000 2.481 39 Y HA 0.441 4.992 4.550 0.001 0.000 0.247 39 Y C 1.717 177.759 175.900 0.236 0.000 1.151 39 Y CA -0.447 57.761 58.100 0.180 0.000 1.238 39 Y CB 0.249 38.827 38.460 0.196 0.000 1.179 39 Y HN 0.207 nan 8.280 nan 0.000 0.524 40 G N 1.591 110.548 108.800 0.262 0.000 2.225 40 G HA2 -0.353 3.607 3.960 0.000 0.000 0.267 40 G HA3 -0.353 3.607 3.960 0.000 0.000 0.267 40 G C 0.068 175.081 174.900 0.188 0.000 1.024 40 G CA 0.459 45.697 45.100 0.229 0.000 0.784 40 G HN 0.371 nan 8.290 nan 0.000 0.507 41 K N -0.343 120.130 120.400 0.122 0.000 2.244 41 K HA 0.775 5.095 4.320 0.000 0.000 0.260 41 K C -0.136 176.348 176.600 -0.193 0.000 0.951 41 K CA -0.911 55.271 56.287 -0.176 0.000 0.826 41 K CB 0.756 33.150 32.500 -0.177 0.000 1.108 41 K HN 0.157 nan 8.250 nan 0.000 0.433 42 L N 2.830 123.881 121.223 -0.287 0.000 2.386 42 L HA 0.497 4.838 4.340 0.000 0.000 0.271 42 L C -0.729 175.983 176.870 -0.264 0.000 0.993 42 L CA -0.848 53.823 54.840 -0.282 0.000 0.819 42 L CB 2.417 44.352 42.059 -0.207 0.000 1.294 42 L HN 0.762 nan 8.230 nan 0.000 0.414 43 T N 1.113 115.515 114.554 -0.253 0.000 2.881 43 T HA 0.799 5.149 4.350 0.000 0.000 0.291 43 T C -0.763 173.791 174.700 -0.244 0.000 0.990 43 T CA -0.628 61.341 62.100 -0.218 0.000 0.976 43 T CB 1.110 69.863 68.868 -0.193 0.000 0.970 43 T HN 0.340 nan 8.240 nan 0.000 0.438 44 L N 2.012 123.077 121.223 -0.264 0.000 2.445 44 L HA 0.674 5.014 4.340 0.000 0.000 0.262 44 L C -0.551 175.992 176.870 -0.545 0.000 0.974 44 L CA -1.019 53.552 54.840 -0.448 0.000 0.822 44 L CB 2.856 44.602 42.059 -0.521 0.000 1.339 44 L HN 0.639 nan 8.230 nan 0.000 0.409 45 K N 1.944 121.950 120.400 -0.658 0.000 2.345 45 K HA 0.681 5.001 4.320 0.000 0.000 0.255 45 K C -1.820 174.321 176.600 -0.765 0.000 0.934 45 K CA -0.431 55.532 56.287 -0.539 0.000 0.801 45 K CB 1.384 33.720 32.500 -0.274 0.000 1.137 45 K HN 0.306 nan 8.250 nan 0.000 0.424 46 F N 4.381 124.195 119.950 -0.227 0.000 2.495 46 F HA 0.510 5.037 4.527 0.000 0.000 0.327 46 F C -0.060 175.664 175.800 -0.127 0.000 1.103 46 F CA -0.980 56.869 58.000 -0.252 0.000 0.949 46 F CB 1.404 40.147 39.000 -0.427 0.000 1.142 46 F HN 0.165 nan 8.300 nan 0.000 0.457 47 I N 2.191 122.888 120.570 0.212 0.000 2.498 47 I HA 0.165 4.335 4.170 0.000 0.000 0.290 47 I C -0.644 175.711 176.117 0.398 0.000 1.032 47 I CA -0.685 60.775 61.300 0.267 0.000 1.073 47 I CB 1.695 39.770 38.000 0.125 0.000 1.251 47 I HN 0.616 nan 8.210 nan 0.000 0.426 48 C N 6.302 125.904 119.300 0.504 0.000 2.416 48 C HA 0.229 4.689 4.460 0.000 0.000 0.355 48 C C 1.841 176.968 174.990 0.229 0.000 1.211 48 C CA -0.115 59.120 59.018 0.363 0.000 1.699 48 C CB -0.999 26.915 27.740 0.290 0.000 2.310 48 C HN 0.966 nan 8.230 nan 0.000 0.539 49 T N 0.739 115.404 114.554 0.185 0.000 3.113 49 T HA -0.075 4.275 4.350 0.000 0.000 0.256 49 T C 1.233 175.996 174.700 0.105 0.000 1.131 49 T CA 1.306 63.480 62.100 0.124 0.000 1.074 49 T CB -0.396 68.531 68.868 0.098 0.000 0.944 49 T HN 0.825 nan 8.240 nan 0.000 0.516 50 T N -1.973 112.655 114.554 0.123 0.000 3.086 50 T HA 0.605 4.955 4.350 0.000 0.000 0.250 50 T C 1.290 176.043 174.700 0.088 0.000 1.074 50 T CA 0.096 62.257 62.100 0.102 0.000 0.988 50 T CB 0.048 68.991 68.868 0.125 0.000 0.988 50 T HN 0.830 nan 8.240 nan 0.000 0.530 51 G N 1.501 110.355 108.800 0.091 0.000 2.348 51 G HA2 -0.015 3.945 3.960 0.000 0.000 0.199 51 G HA3 -0.015 3.945 3.960 0.000 0.000 0.199 51 G C -1.462 173.482 174.900 0.073 0.000 1.235 51 G CA -0.963 44.181 45.100 0.072 0.000 1.264 51 G HN 0.338 nan 8.290 nan 0.000 0.543 52 K N 0.497 120.918 120.400 0.034 0.000 2.249 52 K HA 0.510 4.830 4.320 0.000 0.000 0.280 52 K C -0.120 176.429 176.600 -0.084 0.000 1.033 52 K CA -0.646 55.640 56.287 -0.002 0.000 0.946 52 K CB 1.858 34.337 32.500 -0.034 0.000 1.005 52 K HN 0.491 nan 8.250 nan 0.000 0.469 53 L N 6.240 127.351 121.223 -0.186 0.000 2.418 53 L HA 0.094 4.435 4.340 0.000 0.000 0.274 53 L C -1.439 175.190 176.870 -0.402 0.000 1.135 53 L CA -0.888 53.668 54.840 -0.472 0.000 0.870 53 L CB 0.615 42.141 42.059 -0.889 0.000 1.154 53 L HN 0.462 nan 8.230 nan 0.000 0.462 54 P HA -0.004 nan 4.420 nan 0.000 0.245 54 P C -0.353 176.674 177.300 -0.455 0.000 1.212 54 P CA 0.499 63.390 63.100 -0.348 0.000 0.774 54 P CB 0.017 31.510 31.700 -0.345 0.000 0.999 55 V N -5.016 114.509 119.914 -0.647 0.000 3.040 55 V HA 0.707 4.828 4.120 0.000 0.000 0.312 55 V C -3.187 172.547 176.094 -0.601 0.000 1.115 55 V CA -3.385 58.488 62.300 -0.711 0.000 0.998 55 V CB 1.547 33.002 31.823 -0.613 0.000 1.042 55 V HN -0.342 nan 8.190 nan 0.000 0.433 56 P HA 0.205 nan 4.420 nan 0.000 0.271 56 P C -0.080 177.152 177.300 -0.113 0.000 1.216 56 P CA 0.194 63.161 63.100 -0.221 0.000 0.771 56 P CB 0.402 31.997 31.700 -0.175 0.000 0.864 57 W N 4.144 125.489 121.300 0.075 0.000 2.321 57 W HA -0.154 4.507 4.660 0.001 0.000 0.306 57 W C -0.650 175.933 176.519 0.106 0.000 1.217 57 W CA 1.493 58.920 57.345 0.137 0.000 1.257 57 W CB -2.394 27.241 29.460 0.291 0.000 1.145 57 W HN 0.544 nan 8.180 nan 0.000 0.509 58 P HA -0.185 nan 4.420 nan 0.000 0.219 58 P C 1.581 179.059 177.300 0.296 0.000 1.146 58 P CA 2.669 65.961 63.100 0.319 0.000 0.808 58 P CB -0.533 31.326 31.700 0.264 0.000 0.779 59 T N -3.643 110.950 114.554 0.066 0.000 3.007 59 T HA -0.038 4.312 4.350 0.000 0.000 0.270 59 T C 1.457 176.366 174.700 0.349 0.000 1.107 59 T CA 0.902 63.124 62.100 0.204 0.000 1.118 59 T CB -0.928 67.996 68.868 0.093 0.000 0.889 59 T HN 0.087 nan 8.240 nan 0.000 0.506 60 L N 0.162 121.449 121.223 0.106 0.000 2.616 60 L HA 0.261 4.602 4.340 0.000 0.000 0.229 60 L C 2.449 179.090 176.870 -0.381 0.000 1.110 60 L CA -0.149 54.539 54.840 -0.254 0.000 0.884 60 L CB -0.034 41.633 42.059 -0.654 0.000 1.115 60 L HN 0.095 nan 8.230 nan 0.000 0.481 61 V N 0.769 120.676 119.914 -0.012 0.000 2.250 61 V HA -0.376 3.744 4.120 0.000 0.000 0.250 61 V C 2.804 178.909 176.094 0.018 0.000 1.060 61 V CA 2.882 65.178 62.300 -0.006 0.000 1.030 61 V CB -1.052 30.660 31.823 -0.185 0.000 0.643 61 V HN 0.698 nan 8.190 nan 0.000 0.445 62 T N -3.234 111.401 114.554 0.135 0.000 2.833 62 T HA -0.213 4.138 4.350 0.000 0.000 0.269 62 T C 1.720 176.523 174.700 0.173 0.000 1.054 62 T CA 2.028 64.247 62.100 0.198 0.000 1.135 62 T CB -0.671 68.421 68.868 0.374 0.000 0.869 62 T HN 0.489 nan 8.240 nan 0.000 0.466 63 T N 1.429 116.018 114.554 0.059 0.000 2.770 63 T HA 0.193 4.544 4.350 0.000 0.000 0.263 63 T C 0.554 175.282 174.700 0.047 0.000 1.039 63 T CA 0.446 62.547 62.100 0.003 0.000 1.142 63 T CB -0.425 68.353 68.868 -0.152 0.000 0.868 63 T HN 0.291 nan 8.240 nan 0.000 0.435 69 Q N 0.395 120.153 119.800 -0.070 0.000 2.500 69 Q HA -0.070 4.270 4.340 0.000 0.000 0.213 69 Q C 2.086 177.721 176.000 -0.608 0.000 0.974 69 Q CA 1.696 57.206 55.803 -0.490 0.000 0.918 69 Q CB -0.034 28.082 28.738 -1.036 0.000 0.980 69 Q HN 1.125 nan 8.270 nan 0.000 0.505 70 C N -1.373 117.744 119.300 -0.305 0.000 2.430 70 C HA -0.040 4.420 4.460 0.000 0.000 0.288 70 C C 1.571 176.132 174.990 -0.714 0.000 1.448 70 C CA -0.224 58.535 59.018 -0.432 0.000 1.784 70 C CB -1.423 26.061 27.740 -0.426 0.000 1.776 70 C HN 0.260 nan 8.230 nan 0.000 0.547 71 F N 2.098 121.966 119.950 -0.136 0.000 2.773 71 F HA 0.205 4.732 4.527 0.001 0.000 0.304 71 F C 1.520 177.304 175.800 -0.028 0.000 1.129 71 F CA -0.066 57.911 58.000 -0.038 0.000 1.378 71 F CB -0.526 38.502 39.000 0.046 0.000 1.095 71 F HN 0.041 nan 8.300 nan 0.000 0.565 72 S N 0.892 116.616 115.700 0.039 0.000 2.568 72 S HA 0.067 4.537 4.470 0.000 0.000 0.282 72 S C 0.528 175.197 174.600 0.116 0.000 1.338 72 S CA -0.582 57.655 58.200 0.061 0.000 1.045 72 S CB 0.531 63.751 63.200 0.033 0.000 0.873 72 S HN 0.289 nan 8.310 nan 0.000 0.516 73 R N 1.984 122.521 120.500 0.061 0.000 2.248 73 R HA 0.151 4.492 4.340 0.000 0.000 0.328 73 R C -1.559 174.726 176.300 -0.024 0.000 1.067 73 R CA -0.117 56.013 56.100 0.051 0.000 0.924 73 R CB 0.084 30.406 30.300 0.036 0.000 1.013 73 R HN 0.570 nan 8.270 nan 0.000 0.454 74 Y N 6.564 126.834 120.300 -0.050 0.000 2.353 74 Y HA 0.303 4.853 4.550 0.001 0.000 0.340 74 Y C -1.753 174.078 175.900 -0.116 0.000 0.972 74 Y CA -2.416 55.634 58.100 -0.084 0.000 1.157 74 Y CB 1.338 39.754 38.460 -0.073 0.000 1.157 74 Y HN 0.615 nan 8.280 nan 0.000 0.495 75 P HA -0.038 nan 4.420 nan 0.000 0.268 75 P C 0.314 177.549 177.300 -0.109 0.000 1.208 75 P CA 0.140 63.175 63.100 -0.108 0.000 0.777 75 P CB 0.950 32.531 31.700 -0.198 0.000 0.875 76 D N 0.348 120.742 120.400 -0.010 0.000 2.158 76 D HA -0.204 4.436 4.640 0.000 0.000 0.197 76 D C 1.583 177.894 176.300 0.018 0.000 0.995 76 D CA 1.510 55.520 54.000 0.017 0.000 0.846 76 D CB -0.550 40.280 40.800 0.051 0.000 0.941 76 D HN 0.633 nan 8.370 nan 0.000 0.456 77 H N -0.856 118.222 119.070 0.013 0.000 2.559 77 H HA 0.106 4.663 4.556 0.001 0.000 0.273 77 H C 1.216 176.560 175.328 0.027 0.000 1.000 77 H CA 0.421 56.473 56.048 0.008 0.000 1.195 77 H CB -0.250 29.506 29.762 -0.010 0.000 1.368 77 H HN 0.191 nan 8.280 nan 0.000 0.592 78 M N 0.441 119.865 119.600 -0.293 0.000 2.405 78 M HA 0.159 4.640 4.480 0.000 0.000 0.292 78 M C 1.305 177.655 176.300 0.085 0.000 1.111 78 M CA -0.088 55.167 55.300 -0.075 0.000 0.979 78 M CB 0.680 33.151 32.600 -0.214 0.000 1.426 78 M HN 0.021 nan 8.290 nan 0.000 0.509 79 K N 1.164 121.559 120.400 -0.008 0.000 2.283 79 K HA -0.093 4.227 4.320 0.000 0.000 0.202 79 K C 1.896 178.388 176.600 -0.180 0.000 1.048 79 K CA 0.897 57.140 56.287 -0.074 0.000 0.948 79 K CB 0.024 32.489 32.500 -0.059 0.000 0.742 79 K HN 0.432 nan 8.250 nan 0.000 0.458 80 R N -0.187 120.187 120.500 -0.208 0.000 2.339 80 R HA -0.062 4.279 4.340 0.000 0.000 0.199 80 R C 0.349 176.339 176.300 -0.518 0.000 1.018 80 R CA 1.220 57.111 56.100 -0.350 0.000 1.036 80 R CB -0.236 29.845 30.300 -0.366 0.000 0.899 80 R HN 0.291 nan 8.270 nan 0.000 0.473 81 H N -0.424 118.513 119.070 -0.221 0.000 2.549 81 H HA 0.163 4.720 4.556 0.000 0.000 0.279 81 H C -0.630 174.469 175.328 -0.382 0.000 1.018 81 H CA -0.270 55.620 56.048 -0.263 0.000 1.175 81 H CB 0.450 30.006 29.762 -0.342 0.000 1.485 81 H HN 0.148 nan 8.280 nan 0.000 0.543 82 D N 0.506 120.570 120.400 -0.560 0.000 2.494 82 D HA -0.060 4.581 4.640 0.000 0.000 0.217 82 D C 0.852 176.937 176.300 -0.359 0.000 1.153 82 D CA -0.449 53.032 54.000 -0.865 0.000 0.954 82 D CB -0.374 39.736 40.800 -1.151 0.000 1.034 82 D HN 0.226 nan 8.370 nan 0.000 0.518 83 F N 3.160 122.873 119.950 -0.394 0.000 2.134 83 F HA -0.149 4.378 4.527 0.000 0.000 0.299 83 F C 1.151 176.764 175.800 -0.312 0.000 1.097 83 F CA 1.400 59.170 58.000 -0.382 0.000 1.264 83 F CB -0.184 38.508 39.000 -0.513 0.000 1.001 83 F HN 0.216 nan 8.300 nan 0.000 0.479 84 F N 1.027 120.864 119.950 -0.187 0.000 2.102 84 F HA -0.125 4.402 4.527 0.001 0.000 0.298 84 F C 2.358 178.035 175.800 -0.204 0.000 1.105 84 F CA 1.702 59.571 58.000 -0.219 0.000 1.239 84 F CB -0.917 38.048 39.000 -0.058 0.000 0.991 84 F HN -0.143 nan 8.300 nan 0.000 0.474 85 K N 0.127 120.462 120.400 -0.109 0.000 2.155 85 K HA -0.091 4.230 4.320 0.000 0.000 0.203 85 K C 2.286 178.835 176.600 -0.085 0.000 1.052 85 K CA 1.328 57.514 56.287 -0.168 0.000 0.948 85 K CB -0.378 31.933 32.500 -0.315 0.000 0.728 85 K HN 0.298 nan 8.250 nan 0.000 0.448 86 S N 1.048 116.621 115.700 -0.212 0.000 2.419 86 S HA -0.102 4.368 4.470 0.000 0.000 0.233 86 S C 2.090 176.568 174.600 -0.204 0.000 1.016 86 S CA 1.004 59.081 58.200 -0.205 0.000 0.974 86 S CB -0.146 62.907 63.200 -0.245 0.000 0.786 86 S HN 0.265 nan 8.310 nan 0.000 0.492 87 A N 0.997 123.637 122.820 -0.300 0.000 2.208 87 A HA 0.398 4.718 4.320 0.000 0.000 0.209 87 A C 0.991 178.585 177.584 0.016 0.000 1.161 87 A CA 0.144 52.066 52.037 -0.192 0.000 0.782 87 A CB -0.345 18.474 19.000 -0.300 0.000 0.816 87 A HN 0.496 nan 8.150 nan 0.000 0.477 88 M N -0.081 119.573 119.600 0.090 0.000 2.288 88 M HA 0.237 4.717 4.480 0.000 0.000 0.334 88 M C -1.748 174.599 176.300 0.078 0.000 1.150 88 M CA -2.463 52.953 55.300 0.193 0.000 1.118 88 M CB 0.214 33.074 32.600 0.433 0.000 1.501 88 M HN -0.053 nan 8.290 nan 0.000 0.462 89 P HA 0.049 nan 4.420 nan 0.000 0.245 89 P C 0.397 177.798 177.300 0.168 0.000 1.206 89 P CA 0.794 63.980 63.100 0.143 0.000 0.781 89 P CB 0.239 31.904 31.700 -0.058 0.000 0.994 90 E N 0.356 120.611 120.200 0.092 0.000 2.153 90 E HA 0.166 4.516 4.350 0.000 0.000 0.194 90 E C 1.340 177.985 176.600 0.075 0.000 0.988 90 E CA 1.133 57.577 56.400 0.073 0.000 0.811 90 E CB -0.641 29.090 29.700 0.052 0.000 0.746 90 E HN 0.306 nan 8.360 nan 0.000 0.466 91 G N -0.378 108.473 108.800 0.085 0.000 2.610 91 G HA2 -0.107 3.854 3.960 0.000 0.000 0.304 91 G HA3 -0.107 3.854 3.960 0.000 0.000 0.304 91 G C -1.106 173.868 174.900 0.123 0.000 1.309 91 G CA -0.530 44.589 45.100 0.032 0.000 0.906 91 G HN 0.276 nan 8.290 nan 0.000 0.521 92 Y N -2.900 117.475 120.300 0.126 0.000 2.581 92 Y HA 0.773 5.323 4.550 0.000 0.000 0.345 92 Y C -0.104 175.901 175.900 0.175 0.000 1.036 92 Y CA -1.652 56.556 58.100 0.180 0.000 1.042 92 Y CB 1.300 39.935 38.460 0.292 0.000 1.289 92 Y HN 0.695 nan 8.280 nan 0.000 0.471 93 V N 2.892 123.046 119.914 0.399 0.000 2.432 93 V HA 0.316 4.436 4.120 0.000 0.000 0.275 93 V C -0.430 175.893 176.094 0.381 0.000 1.043 93 V CA -0.457 62.019 62.300 0.293 0.000 0.925 93 V CB 1.099 33.039 31.823 0.195 0.000 0.985 93 V HN 0.849 nan 8.190 nan 0.000 0.466 94 Q N 3.996 124.009 119.800 0.355 0.000 2.333 94 Q HA 0.492 4.832 4.340 0.000 0.000 0.268 94 Q C -0.886 175.242 176.000 0.213 0.000 1.007 94 Q CA -0.471 55.531 55.803 0.331 0.000 0.810 94 Q CB 1.518 30.516 28.738 0.434 0.000 1.264 94 Q HN 0.799 nan 8.270 nan 0.000 0.452 95 E N 3.379 123.681 120.200 0.171 0.000 2.222 95 E HA 0.534 4.884 4.350 0.000 0.000 0.267 95 E C -1.047 175.622 176.600 0.115 0.000 0.884 95 E CA -0.759 55.715 56.400 0.123 0.000 0.764 95 E CB 2.004 31.763 29.700 0.098 0.000 1.169 95 E HN 0.440 nan 8.360 nan 0.000 0.413 96 R N 1.080 121.631 120.500 0.085 0.000 2.771 96 R HA 0.516 4.856 4.340 0.000 0.000 0.274 96 R C -1.017 175.275 176.300 -0.014 0.000 0.987 96 R CA -0.853 55.279 56.100 0.054 0.000 0.908 96 R CB 2.402 32.733 30.300 0.051 0.000 1.213 96 R HN 0.386 nan 8.270 nan 0.000 0.468 97 T N 2.414 116.932 114.554 -0.060 0.000 2.779 97 T HA 0.504 4.854 4.350 0.000 0.000 0.280 97 T C -0.000 174.460 174.700 -0.401 0.000 0.987 97 T CA -0.488 61.450 62.100 -0.270 0.000 0.966 97 T CB 0.924 69.562 68.868 -0.384 0.000 0.933 97 T HN 0.309 nan 8.240 nan 0.000 0.442 98 I N 3.612 123.867 120.570 -0.525 0.000 2.354 98 I HA 0.365 4.535 4.170 0.000 0.000 0.286 98 I C -0.877 174.828 176.117 -0.687 0.000 1.007 98 I CA -0.710 60.179 61.300 -0.686 0.000 1.167 98 I CB 0.806 38.325 38.000 -0.801 0.000 1.320 98 I HN 0.538 nan 8.210 nan 0.000 0.458 99 F N 6.199 125.948 119.950 -0.334 0.000 2.375 99 F HA 0.365 4.892 4.527 0.000 0.000 0.362 99 F C -0.002 175.611 175.800 -0.312 0.000 1.129 99 F CA -0.418 57.450 58.000 -0.219 0.000 1.154 99 F CB 0.267 39.215 39.000 -0.087 0.000 1.205 99 F HN 0.237 nan 8.300 nan 0.000 0.513 100 F N 3.270 123.207 119.950 -0.022 0.000 2.438 100 F HA 0.193 4.720 4.527 0.000 0.000 0.360 100 F C 0.849 176.651 175.800 0.003 0.000 1.118 100 F CA -0.690 57.305 58.000 -0.009 0.000 1.164 100 F CB 0.509 39.498 39.000 -0.018 0.000 1.131 100 F HN 0.346 nan 8.300 nan 0.000 0.527 101 K N 3.913 124.402 120.400 0.149 0.000 2.511 101 K HA -0.089 4.232 4.320 0.000 0.000 0.280 101 K C 0.170 176.816 176.600 0.077 0.000 1.008 101 K CA 0.416 56.754 56.287 0.085 0.000 1.050 101 K CB 0.214 32.748 32.500 0.057 0.000 0.889 101 K HN 0.725 nan 8.250 nan 0.000 0.484 102 D N 1.518 121.939 120.400 0.037 0.000 3.012 102 D HA -0.206 4.434 4.640 0.000 0.000 0.222 102 D C -0.439 175.866 176.300 0.009 0.000 1.167 102 D CA 1.386 55.397 54.000 0.019 0.000 0.854 102 D CB -0.559 40.255 40.800 0.024 0.000 1.107 102 D HN 0.694 nan 8.370 nan 0.000 0.421 103 D N -2.066 118.331 120.400 -0.005 0.000 2.921 103 D HA 0.546 5.186 4.640 0.000 0.000 0.329 103 D C 0.560 176.692 176.300 -0.279 0.000 1.293 103 D CA 0.250 54.197 54.000 -0.087 0.000 0.964 103 D CB 0.660 41.459 40.800 -0.002 0.000 1.435 103 D HN -0.008 nan 8.370 nan 0.000 0.548 104 G N -0.737 107.563 108.800 -0.833 0.000 2.553 104 G HA2 0.478 4.439 3.960 0.000 0.000 0.278 104 G HA3 0.478 4.439 3.960 0.000 0.000 0.278 104 G C -0.425 173.923 174.900 -0.921 0.000 1.349 104 G CA -0.285 44.039 45.100 -1.292 0.000 1.037 104 G HN 0.648 nan 8.290 nan 0.000 0.508 105 N N -2.658 115.696 118.700 -0.576 0.000 2.229 105 N HA 0.475 5.215 4.740 0.000 0.000 0.298 105 N C -1.705 173.974 175.510 0.282 0.000 1.114 105 N CA -0.845 52.134 53.050 -0.119 0.000 0.776 105 N CB 1.595 39.894 38.487 -0.313 0.000 1.501 105 N HN 0.319 nan 8.380 nan 0.000 0.474 106 Y N 0.196 120.629 120.300 0.221 0.000 2.334 106 Y HA 0.481 5.031 4.550 0.000 0.000 0.328 106 Y C 0.136 175.997 175.900 -0.066 0.000 1.130 106 Y CA -0.974 57.208 58.100 0.137 0.000 1.163 106 Y CB 1.332 39.886 38.460 0.157 0.000 1.207 106 Y HN 0.418 nan 8.280 nan 0.000 0.471 107 K N 1.738 122.213 120.400 0.125 0.000 2.376 107 K HA 0.590 4.910 4.320 0.000 0.000 0.257 107 K C -0.751 175.868 176.600 0.031 0.000 0.939 107 K CA -0.705 55.595 56.287 0.022 0.000 0.809 107 K CB 1.896 34.394 32.500 -0.003 0.000 1.121 107 K HN 0.768 nan 8.250 nan 0.000 0.425 108 T N -0.158 114.413 114.554 0.029 0.000 2.900 108 T HA 0.532 4.883 4.350 0.000 0.000 0.295 108 T C -0.763 173.967 174.700 0.050 0.000 1.044 108 T CA -1.021 61.098 62.100 0.032 0.000 0.995 108 T CB 1.967 70.860 68.868 0.042 0.000 1.072 108 T HN 0.565 nan 8.240 nan 0.000 0.473 109 R N 1.079 121.608 120.500 0.049 0.000 2.575 109 R HA 0.753 5.094 4.340 0.000 0.000 0.293 109 R C -1.514 174.831 176.300 0.075 0.000 0.983 109 R CA -0.642 55.499 56.100 0.068 0.000 0.887 109 R CB 1.669 32.002 30.300 0.055 0.000 1.184 109 R HN 1.037 nan 8.270 nan 0.000 0.445 110 A N 3.434 126.318 122.820 0.106 0.000 2.475 110 A HA 0.505 4.825 4.320 0.000 0.000 0.301 110 A C -1.333 176.313 177.584 0.105 0.000 1.059 110 A CA -0.753 51.348 52.037 0.106 0.000 0.710 110 A CB 1.803 20.886 19.000 0.138 0.000 1.288 110 A HN 0.775 nan 8.150 nan 0.000 0.408 111 E N 0.520 120.758 120.200 0.064 0.000 2.171 111 E HA 0.531 4.881 4.350 0.000 0.000 0.271 111 E C -1.380 175.194 176.600 -0.043 0.000 0.916 111 E CA -0.667 55.748 56.400 0.026 0.000 0.774 111 E CB 2.261 31.976 29.700 0.026 0.000 1.128 111 E HN 0.341 nan 8.360 nan 0.000 0.403 112 V N 4.642 124.442 119.914 -0.189 0.000 2.376 112 V HA 0.427 4.547 4.120 0.000 0.000 0.287 112 V C -0.295 175.590 176.094 -0.347 0.000 1.015 112 V CA -0.545 61.560 62.300 -0.325 0.000 0.834 112 V CB 0.797 32.248 31.823 -0.620 0.000 1.001 112 V HN 0.685 nan 8.190 nan 0.000 0.428 113 K N 3.350 123.630 120.400 -0.201 0.000 2.607 113 K HA 0.571 4.891 4.320 0.000 0.000 0.287 113 K C -1.623 174.905 176.600 -0.121 0.000 0.996 113 K CA -0.933 55.292 56.287 -0.103 0.000 0.876 113 K CB 1.407 33.894 32.500 -0.021 0.000 1.496 113 K HN 0.186 nan 8.250 nan 0.000 0.415 114 F N 1.583 121.518 119.950 -0.024 0.000 2.412 114 F HA 0.235 4.762 4.527 0.000 0.000 0.348 114 F C 0.068 175.857 175.800 -0.018 0.000 1.102 114 F CA 0.252 58.236 58.000 -0.026 0.000 1.196 114 F CB 1.264 40.233 39.000 -0.051 0.000 1.144 114 F HN 0.387 nan 8.300 nan 0.000 0.541 115 E N 2.626 122.903 120.200 0.129 0.000 2.207 115 E HA 0.434 4.784 4.350 0.000 0.000 0.250 115 E C 0.580 177.241 176.600 0.102 0.000 0.890 115 E CA -0.308 56.144 56.400 0.087 0.000 0.749 115 E CB 1.337 31.060 29.700 0.038 0.000 1.193 115 E HN 0.848 nan 8.360 nan 0.000 0.423 116 G N 4.230 113.090 108.800 0.099 0.000 2.591 116 G HA2 -0.398 3.562 3.960 0.000 0.000 0.298 116 G HA3 -0.398 3.562 3.960 0.000 0.000 0.298 116 G C 0.556 175.546 174.900 0.151 0.000 1.195 116 G CA 0.494 45.644 45.100 0.083 0.000 0.989 116 G HN 0.738 nan 8.290 nan 0.000 0.551 117 D N 0.274 120.753 120.400 0.130 0.000 2.339 117 D HA 0.138 4.778 4.640 0.000 0.000 0.217 117 D C 0.686 177.139 176.300 0.256 0.000 1.050 117 D CA 1.026 55.129 54.000 0.171 0.000 0.856 117 D CB 0.045 40.889 40.800 0.072 0.000 0.922 117 D HN 0.366 nan 8.370 nan 0.000 0.518 118 T N 2.006 116.663 114.554 0.173 0.000 2.794 118 T HA 0.238 4.588 4.350 0.000 0.000 0.280 118 T C -0.263 174.327 174.700 -0.182 0.000 0.987 118 T CA -0.725 61.391 62.100 0.026 0.000 0.993 118 T CB 2.190 71.061 68.868 0.004 0.000 0.939 118 T HN 0.047 nan 8.240 nan 0.000 0.449 119 L N 5.638 126.658 121.223 -0.339 0.000 2.278 119 L HA 0.480 4.820 4.340 0.000 0.000 0.287 119 L C -0.862 175.903 176.870 -0.176 0.000 1.072 119 L CA -0.128 54.405 54.840 -0.512 0.000 0.819 119 L CB 0.231 42.066 42.059 -0.373 0.000 1.176 119 L HN 0.393 nan 8.230 nan 0.000 0.435 120 V N 5.713 125.533 119.914 -0.156 0.000 2.513 120 V HA 0.406 4.526 4.120 0.000 0.000 0.299 120 V C 0.169 176.246 176.094 -0.029 0.000 1.035 120 V CA -0.850 61.417 62.300 -0.055 0.000 0.889 120 V CB 1.838 33.640 31.823 -0.034 0.000 0.988 120 V HN 0.810 nan 8.190 nan 0.000 0.440 121 N N 3.943 122.663 118.700 0.033 0.000 2.518 121 N HA 0.446 5.186 4.740 0.000 0.000 0.254 121 N C -0.793 174.772 175.510 0.092 0.000 0.979 121 N CA -0.712 52.380 53.050 0.069 0.000 0.930 121 N CB 0.955 39.527 38.487 0.141 0.000 1.152 121 N HN 0.623 nan 8.380 nan 0.000 0.505 122 R N 3.749 124.290 120.500 0.068 0.000 2.343 122 R HA 0.490 4.830 4.340 0.000 0.000 0.320 122 R C -0.877 175.468 176.300 0.074 0.000 0.956 122 R CA -0.530 55.611 56.100 0.069 0.000 0.836 122 R CB 1.427 31.753 30.300 0.043 0.000 1.151 122 R HN 0.482 nan 8.270 nan 0.000 0.450 123 I N 1.606 122.225 120.570 0.082 0.000 2.545 123 I HA 0.270 4.440 4.170 0.000 0.000 0.292 123 I C -0.155 175.975 176.117 0.022 0.000 1.040 123 I CA -0.674 60.667 61.300 0.068 0.000 1.068 123 I CB 2.275 40.334 38.000 0.098 0.000 1.251 123 I HN 0.379 nan 8.210 nan 0.000 0.424 124 E N 6.119 126.321 120.200 0.003 0.000 2.171 124 E HA 0.637 4.988 4.350 0.000 0.000 0.271 124 E C -1.210 175.356 176.600 -0.056 0.000 0.916 124 E CA -0.847 55.529 56.400 -0.040 0.000 0.774 124 E CB 3.054 32.738 29.700 -0.027 0.000 1.128 124 E HN 0.414 nan 8.360 nan 0.000 0.403 125 L N 2.648 123.798 121.223 -0.121 0.000 2.385 125 L HA 0.511 4.851 4.340 0.000 0.000 0.273 125 L C -1.350 175.439 176.870 -0.135 0.000 0.990 125 L CA -0.867 53.889 54.840 -0.139 0.000 0.821 125 L CB 1.330 43.252 42.059 -0.228 0.000 1.279 125 L HN 0.234 nan 8.230 nan 0.000 0.412 126 K N 3.637 124.006 120.400 -0.051 0.000 2.376 126 K HA 0.736 5.056 4.320 0.000 0.000 0.257 126 K C -0.812 175.858 176.600 0.117 0.000 0.939 126 K CA -0.505 55.785 56.287 0.006 0.000 0.809 126 K CB 1.897 34.408 32.500 0.019 0.000 1.121 126 K HN 0.658 nan 8.250 nan 0.000 0.425 127 G N 4.902 113.819 108.800 0.196 0.000 2.416 127 G HA2 0.685 4.645 3.960 0.000 0.000 0.324 127 G HA3 0.685 4.645 3.960 0.000 0.000 0.324 127 G C -0.568 174.597 174.900 0.442 0.000 1.194 127 G CA -0.777 44.621 45.100 0.497 0.000 0.922 127 G HN 0.711 nan 8.290 nan 0.000 0.467 128 I N -1.199 119.613 120.570 0.403 0.000 2.934 128 I HA 0.659 4.829 4.170 0.000 0.000 0.306 128 I C -0.599 175.554 176.117 0.059 0.000 1.110 128 I CA -1.027 60.409 61.300 0.227 0.000 1.019 128 I CB 2.630 40.696 38.000 0.110 0.000 1.227 128 I HN 0.422 nan 8.210 nan 0.000 0.434 129 D N 1.318 121.753 120.400 0.058 0.000 2.945 129 D HA -0.200 4.440 4.640 0.000 0.000 0.225 129 D C -0.624 175.571 176.300 -0.174 0.000 1.158 129 D CA 1.141 55.110 54.000 -0.052 0.000 0.805 129 D CB -1.383 39.364 40.800 -0.088 0.000 1.098 129 D HN 0.449 nan 8.370 nan 0.000 0.426 130 F N 0.801 120.760 119.950 0.015 0.000 2.418 130 F HA 0.222 4.750 4.527 0.000 0.000 0.341 130 F C 1.695 177.482 175.800 -0.021 0.000 1.120 130 F CA -0.056 57.927 58.000 -0.027 0.000 1.232 130 F CB 0.675 39.633 39.000 -0.069 0.000 1.175 130 F HN -0.388 nan 8.300 nan 0.000 0.569 131 K N 1.979 122.455 120.400 0.127 0.000 2.218 131 K HA 0.071 4.391 4.320 0.000 0.000 0.276 131 K C 0.818 177.458 176.600 0.068 0.000 1.022 131 K CA -0.578 55.751 56.287 0.071 0.000 0.946 131 K CB 0.940 33.463 32.500 0.037 0.000 1.000 131 K HN 0.531 nan 8.250 nan 0.000 0.468 132 E N 1.313 121.544 120.200 0.051 0.000 2.106 132 E HA -0.164 4.186 4.350 0.000 0.000 0.192 132 E C 0.082 176.690 176.600 0.014 0.000 0.984 132 E CA 1.460 57.882 56.400 0.037 0.000 0.806 132 E CB 0.103 29.831 29.700 0.046 0.000 0.750 132 E HN 0.528 nan 8.360 nan 0.000 0.458 133 D N -0.231 120.178 120.400 0.016 0.000 2.892 133 D HA 0.207 4.847 4.640 0.000 0.000 0.291 133 D C 0.094 176.398 176.300 0.006 0.000 1.341 133 D CA -0.098 53.907 54.000 0.009 0.000 0.844 133 D CB 0.094 40.902 40.800 0.013 0.000 1.093 133 D HN 0.044 nan 8.370 nan 0.000 0.480 134 G N -0.433 108.370 108.800 0.004 0.000 2.588 134 G HA2 -0.026 3.935 3.960 0.000 0.000 0.278 134 G HA3 -0.026 3.935 3.960 0.000 0.000 0.278 134 G C 0.950 175.835 174.900 -0.025 0.000 1.307 134 G CA -0.546 44.557 45.100 0.004 0.000 1.016 134 G HN 0.287 nan 8.290 nan 0.000 0.503 135 N N -1.122 117.563 118.700 -0.026 0.000 2.289 135 N HA -0.106 4.634 4.740 0.000 0.000 0.184 135 N C 1.869 177.289 175.510 -0.150 0.000 1.016 135 N CA 0.554 53.572 53.050 -0.052 0.000 0.872 135 N CB -0.026 38.452 38.487 -0.015 0.000 0.973 135 N HN 0.364 nan 8.380 nan 0.000 0.433 136 I N 0.401 120.842 120.570 -0.216 0.000 2.405 136 I HA -0.100 4.071 4.170 0.000 0.000 0.236 136 I C 1.871 177.696 176.117 -0.486 0.000 1.071 136 I CA 0.764 61.813 61.300 -0.419 0.000 1.398 136 I CB -0.356 37.294 38.000 -0.584 0.000 1.162 136 I HN 0.031 nan 8.210 nan 0.000 0.432 137 L N 0.364 121.373 121.223 -0.357 0.000 2.275 137 L HA -0.073 4.267 4.340 0.000 0.000 0.215 137 L C 2.189 178.969 176.870 -0.151 0.000 1.119 137 L CA 1.149 55.797 54.840 -0.321 0.000 0.790 137 L CB -0.913 41.021 42.059 -0.208 0.000 0.919 137 L HN 0.428 nan 8.230 nan 0.000 0.443 138 G N -2.763 105.977 108.800 -0.100 0.000 2.920 138 G HA2 -0.089 3.872 3.960 0.000 0.000 0.208 138 G HA3 -0.089 3.872 3.960 0.000 0.000 0.208 138 G C 0.375 175.322 174.900 0.078 0.000 1.159 138 G CA -0.241 44.862 45.100 0.006 0.000 0.784 138 G HN 0.566 nan 8.290 nan 0.000 0.535 139 H N -0.377 118.631 119.070 -0.103 0.000 2.672 139 H HA -0.112 4.444 4.556 0.000 0.000 0.325 139 H C 0.647 175.950 175.328 -0.042 0.000 1.158 139 H CA 1.230 57.227 56.048 -0.085 0.000 1.134 139 H CB -1.081 28.632 29.762 -0.082 0.000 1.553 139 H HN 0.488 nan 8.280 nan 0.000 0.419 140 K N 0.608 121.018 120.400 0.016 0.000 2.373 140 K HA 0.265 4.585 4.320 0.000 0.000 0.202 140 K C 0.804 177.424 176.600 0.033 0.000 1.025 140 K CA -0.062 56.243 56.287 0.030 0.000 1.115 140 K CB 1.043 33.553 32.500 0.017 0.000 0.858 140 K HN 0.180 nan 8.250 nan 0.000 0.525 141 L N 2.126 123.361 121.223 0.019 0.000 2.326 141 L HA 0.194 4.534 4.340 0.000 0.000 0.278 141 L C 0.425 177.356 176.870 0.101 0.000 1.092 141 L CA -0.357 54.507 54.840 0.041 0.000 0.810 141 L CB 0.671 42.714 42.059 -0.027 0.000 1.153 141 L HN 0.098 nan 8.230 nan 0.000 0.439 142 E N 1.079 121.348 120.200 0.115 0.000 2.404 142 E HA -0.053 4.297 4.350 0.000 0.000 0.261 142 E C -0.904 175.826 176.600 0.217 0.000 1.074 142 E CA -0.125 56.366 56.400 0.152 0.000 0.917 142 E CB 0.643 30.416 29.700 0.123 0.000 0.965 142 E HN 0.334 nan 8.360 nan 0.000 0.433 143 Y N 4.404 124.769 120.300 0.108 0.000 2.667 143 Y HA 0.077 4.627 4.550 0.000 0.000 0.340 143 Y C -0.731 175.253 175.900 0.140 0.000 1.303 143 Y CA -0.230 57.948 58.100 0.129 0.000 1.769 143 Y CB -0.904 37.614 38.460 0.096 0.000 1.804 143 Y HN 0.475 nan 8.280 nan 0.000 0.451 144 N N 0.430 119.156 118.700 0.043 0.000 3.243 144 N HA 0.427 5.167 4.740 0.000 0.000 0.280 144 N C -2.308 173.315 175.510 0.189 0.000 1.545 144 N CA -1.026 52.064 53.050 0.066 0.000 0.854 144 N CB 1.393 39.937 38.487 0.095 0.000 1.612 144 N HN 0.074 nan 8.380 nan 0.000 0.577 145 Y N -0.894 119.431 120.300 0.041 0.000 2.474 145 Y HA 0.433 4.983 4.550 0.000 0.000 0.326 145 Y C -1.401 174.551 175.900 0.087 0.000 1.160 145 Y CA -0.746 57.413 58.100 0.098 0.000 1.056 145 Y CB 1.691 40.199 38.460 0.079 0.000 1.330 145 Y HN 0.585 nan 8.280 nan 0.000 0.447 146 N N 1.280 119.974 118.700 -0.011 0.000 2.458 146 N HA 0.271 5.012 4.740 0.000 0.000 0.271 146 N C -0.828 174.661 175.510 -0.036 0.000 1.210 146 N CA -0.432 52.578 53.050 -0.066 0.000 0.978 146 N CB 1.826 40.168 38.487 -0.242 0.000 1.206 146 N HN 0.495 nan 8.380 nan 0.000 0.536 147 S N -0.433 115.167 115.700 -0.166 0.000 2.545 147 S HA 0.281 4.752 4.470 0.000 0.000 0.275 147 S C -0.992 173.367 174.600 -0.401 0.000 1.299 147 S CA -0.258 57.877 58.200 -0.108 0.000 1.048 147 S CB -0.052 63.109 63.200 -0.065 0.000 0.938 147 S HN 0.462 nan 8.310 nan 0.000 0.496 148 H N 2.057 121.122 119.070 -0.008 0.000 2.928 148 H HA 0.422 4.979 4.556 0.001 0.000 0.371 148 H C -0.701 174.569 175.328 -0.096 0.000 1.186 148 H CA -0.759 55.259 56.048 -0.051 0.000 1.134 148 H CB 1.158 30.879 29.762 -0.068 0.000 1.824 148 H HN 0.660 nan 8.280 nan 0.000 0.554 149 N N 0.434 119.143 118.700 0.014 0.000 2.421 149 N HA 0.416 5.157 4.740 0.000 0.000 0.285 149 N C -1.244 174.147 175.510 -0.199 0.000 1.027 149 N CA -0.578 52.380 53.050 -0.154 0.000 0.918 149 N CB 1.867 40.118 38.487 -0.392 0.000 1.152 149 N HN 0.090 nan 8.380 nan 0.000 0.485 150 V N 3.533 123.265 119.914 -0.304 0.000 2.328 150 V HA 0.222 4.342 4.120 0.000 0.000 0.278 150 V C -0.862 175.118 176.094 -0.191 0.000 1.021 150 V CA -0.543 61.581 62.300 -0.294 0.000 0.838 150 V CB -0.127 31.415 31.823 -0.469 0.000 0.999 150 V HN 0.590 nan 8.190 nan 0.000 0.447 151 Y N 5.281 125.635 120.300 0.091 0.000 2.327 151 Y HA 0.567 5.117 4.550 0.000 0.000 0.336 151 Y C 0.363 176.290 175.900 0.045 0.000 1.035 151 Y CA -0.279 57.860 58.100 0.065 0.000 1.165 151 Y CB 1.151 39.643 38.460 0.054 0.000 1.181 151 Y HN 0.446 nan 8.280 nan 0.000 0.494 152 I N 5.737 126.340 120.570 0.056 0.000 2.474 152 I HA 0.487 4.657 4.170 0.000 0.000 0.294 152 I C -0.444 175.726 176.117 0.088 0.000 1.005 152 I CA -0.793 60.519 61.300 0.019 0.000 1.113 152 I CB 1.375 39.282 38.000 -0.154 0.000 1.289 152 I HN 0.541 nan 8.210 nan 0.000 0.436 153 M N 4.104 123.750 119.600 0.077 0.000 2.619 153 M HA 0.786 5.266 4.480 0.000 0.000 0.297 153 M C -0.708 175.602 176.300 0.018 0.000 1.229 153 M CA -0.883 54.465 55.300 0.080 0.000 0.860 153 M CB 2.025 34.670 32.600 0.075 0.000 1.741 153 M HN 0.479 nan 8.290 nan 0.000 0.462 154 A N 0.830 123.666 122.820 0.025 0.000 2.407 154 A HA 0.333 4.653 4.320 0.000 0.000 0.248 154 A C -0.590 176.971 177.584 -0.039 0.000 1.082 154 A CA 0.011 52.031 52.037 -0.029 0.000 0.785 154 A CB 0.081 19.086 19.000 0.009 0.000 1.020 154 A HN 0.822 nan 8.150 nan 0.000 0.489 155 D N 1.210 121.561 120.400 -0.081 0.000 2.432 155 D HA 0.222 4.862 4.640 0.000 0.000 0.265 155 D C 0.802 177.075 176.300 -0.045 0.000 1.160 155 D CA -0.424 53.543 54.000 -0.055 0.000 0.911 155 D CB 1.015 41.774 40.800 -0.069 0.000 1.052 155 D HN 0.526 nan 8.370 nan 0.000 0.508 156 K N 1.602 121.991 120.400 -0.019 0.000 2.103 156 K HA -0.183 4.137 4.320 0.000 0.000 0.207 156 K C 1.517 178.117 176.600 -0.000 0.000 1.048 156 K CA 1.601 57.885 56.287 -0.006 0.000 0.930 156 K CB 0.268 32.771 32.500 0.005 0.000 0.716 156 K HN 0.133 nan 8.250 nan 0.000 0.444 157 Q N 0.547 120.347 119.800 -0.000 0.000 2.124 157 Q HA -0.088 4.252 4.340 0.000 0.000 0.202 157 Q C 1.455 177.460 176.000 0.007 0.000 0.977 157 Q CA 1.505 57.311 55.803 0.005 0.000 0.850 157 Q CB -0.036 28.705 28.738 0.006 0.000 0.901 157 Q HN 0.167 nan 8.270 nan 0.000 0.429 158 K N 0.443 120.843 120.400 -0.001 0.000 2.458 158 K HA 0.049 4.370 4.320 0.000 0.000 0.194 158 K C 0.033 176.639 176.600 0.010 0.000 1.024 158 K CA 0.095 56.384 56.287 0.003 0.000 1.108 158 K CB -0.051 32.444 32.500 -0.008 0.000 0.846 158 K HN 0.136 nan 8.250 nan 0.000 0.518 159 N N -0.326 118.380 118.700 0.010 0.000 2.721 159 N HA -0.195 4.545 4.740 0.000 0.000 0.249 159 N C -0.190 175.343 175.510 0.038 0.000 1.072 159 N CA 1.135 54.210 53.050 0.040 0.000 0.710 159 N CB -1.032 37.500 38.487 0.075 0.000 0.993 159 N HN 0.424 nan 8.380 nan 0.000 0.547 160 G N -1.270 107.450 108.800 -0.133 0.000 2.896 160 G HA2 0.688 4.648 3.960 0.000 0.000 0.247 160 G HA3 0.688 4.648 3.960 0.000 0.000 0.247 160 G C -0.756 173.781 174.900 -0.605 0.000 1.187 160 G CA -0.236 44.556 45.100 -0.513 0.000 0.837 160 G HN 0.579 nan 8.290 nan 0.000 0.559 161 I N -2.410 117.733 120.570 -0.711 0.000 2.934 161 I HA 0.841 5.011 4.170 0.000 0.000 0.306 161 I C -1.148 174.828 176.117 -0.235 0.000 1.110 161 I CA -1.151 59.875 61.300 -0.457 0.000 1.019 161 I CB 2.674 40.319 38.000 -0.591 0.000 1.227 161 I HN 0.426 nan 8.210 nan 0.000 0.434 162 K N 2.985 123.321 120.400 -0.107 0.000 2.345 162 K HA 0.780 5.100 4.320 0.000 0.000 0.255 162 K C -1.782 174.842 176.600 0.040 0.000 0.934 162 K CA -0.615 55.666 56.287 -0.011 0.000 0.801 162 K CB 2.221 34.731 32.500 0.017 0.000 1.137 162 K HN 0.614 nan 8.250 nan 0.000 0.424 163 V N 3.857 123.826 119.914 0.092 0.000 2.709 163 V HA 0.475 4.596 4.120 0.000 0.000 0.308 163 V C -0.815 175.367 176.094 0.146 0.000 1.062 163 V CA -1.016 61.384 62.300 0.166 0.000 0.901 163 V CB 1.890 33.859 31.823 0.243 0.000 1.003 163 V HN 0.888 nan 8.190 nan 0.000 0.425 164 N N 3.445 122.256 118.700 0.185 0.000 2.287 164 N HA 0.724 5.465 4.740 0.000 0.000 0.289 164 N C -1.723 173.911 175.510 0.207 0.000 1.066 164 N CA -0.210 52.831 53.050 -0.014 0.000 0.841 164 N CB 3.036 41.455 38.487 -0.114 0.000 1.599 164 N HN 0.631 nan 8.380 nan 0.000 0.476 165 F N -0.132 119.764 119.950 -0.089 0.000 2.807 165 F HA 0.477 5.004 4.527 0.001 0.000 0.316 165 F C -1.688 174.047 175.800 -0.109 0.000 1.162 165 F CA -1.032 56.940 58.000 -0.046 0.000 0.910 165 F CB 1.187 40.168 39.000 -0.032 0.000 1.314 165 F HN 0.265 nan 8.300 nan 0.000 0.454 166 K N 2.722 123.168 120.400 0.076 0.000 2.604 166 K HA 0.501 4.821 4.320 0.000 0.000 0.247 166 K C -1.433 175.165 176.600 -0.004 0.000 0.956 166 K CA -0.591 55.679 56.287 -0.028 0.000 0.896 166 K CB 1.002 33.489 32.500 -0.021 0.000 1.131 166 K HN 0.667 nan 8.250 nan 0.000 0.440 167 I N 3.917 124.385 120.570 -0.170 0.000 2.529 167 I HA 0.143 4.313 4.170 0.000 0.000 0.284 167 I C 0.408 176.372 176.117 -0.254 0.000 1.082 167 I CA -0.102 60.932 61.300 -0.444 0.000 1.406 167 I CB 0.924 38.556 38.000 -0.612 0.000 1.405 167 I HN 0.537 nan 8.210 nan 0.000 0.548 168 R N 5.516 126.003 120.500 -0.022 0.000 2.247 168 R HA 0.301 4.641 4.340 0.000 0.000 0.329 168 R C -0.688 175.524 176.300 -0.147 0.000 1.014 168 R CA -0.592 55.486 56.100 -0.036 0.000 0.907 168 R CB 0.654 30.974 30.300 0.033 0.000 1.146 168 R HN 0.448 nan 8.270 nan 0.000 0.499 169 H N 2.260 121.333 119.070 0.004 0.000 2.594 169 H HA 0.166 4.722 4.556 0.000 0.000 0.304 169 H C -0.116 175.223 175.328 0.018 0.000 1.068 169 H CA -0.680 55.362 56.048 -0.010 0.000 1.308 169 H CB 0.761 30.562 29.762 0.065 0.000 1.409 169 H HN 0.340 nan 8.280 nan 0.000 0.460 170 N N 3.546 122.321 118.700 0.126 0.000 2.483 170 N HA 0.012 4.752 4.740 0.000 0.000 0.264 170 N C 0.408 175.975 175.510 0.096 0.000 1.197 170 N CA -0.071 53.033 53.050 0.090 0.000 0.927 170 N CB 0.901 39.428 38.487 0.067 0.000 1.065 170 N HN 0.423 nan 8.380 nan 0.000 0.461 171 I N 1.341 121.958 120.570 0.077 0.000 2.566 171 I HA 0.071 4.241 4.170 0.000 0.000 0.303 171 I C 1.928 178.079 176.117 0.057 0.000 0.983 171 I CA -0.530 60.809 61.300 0.065 0.000 1.235 171 I CB 1.064 39.098 38.000 0.057 0.000 1.386 171 I HN 0.638 nan 8.210 nan 0.000 0.494 172 E N 2.256 122.488 120.200 0.054 0.000 2.333 172 E HA -0.228 4.122 4.350 0.000 0.000 0.198 172 E C 0.277 176.901 176.600 0.040 0.000 1.007 172 E CA 1.231 57.661 56.400 0.050 0.000 0.845 172 E CB -0.079 29.651 29.700 0.049 0.000 0.766 172 E HN 0.707 nan 8.360 nan 0.000 0.507 173 D N -0.474 119.948 120.400 0.036 0.000 2.340 173 D HA 0.119 4.759 4.640 0.000 0.000 0.217 173 D C 1.273 177.590 176.300 0.029 0.000 1.081 173 D CA 0.439 54.456 54.000 0.030 0.000 0.842 173 D CB 0.542 41.358 40.800 0.026 0.000 0.934 173 D HN 0.320 nan 8.370 nan 0.000 0.511 174 G N 0.062 108.882 108.800 0.033 0.000 2.194 174 G HA2 -0.270 3.691 3.960 0.000 0.000 0.236 174 G HA3 -0.270 3.691 3.960 0.000 0.000 0.236 174 G C 0.500 175.417 174.900 0.029 0.000 0.987 174 G CA 0.331 45.449 45.100 0.029 0.000 0.635 174 G HN 0.784 nan 8.290 nan 0.000 0.520 175 S N -0.985 114.734 115.700 0.033 0.000 2.671 175 S HA 0.807 5.277 4.470 0.000 0.000 0.272 175 S C -0.011 174.615 174.600 0.044 0.000 1.174 175 S CA -0.102 58.118 58.200 0.034 0.000 1.004 175 S CB 2.382 65.602 63.200 0.033 0.000 1.077 175 S HN 1.077 nan 8.310 nan 0.000 0.553 176 V N 1.564 121.505 119.914 0.046 0.000 2.656 176 V HA 0.490 4.611 4.120 0.000 0.000 0.307 176 V C -0.750 175.392 176.094 0.081 0.000 1.051 176 V CA -0.642 61.695 62.300 0.061 0.000 0.893 176 V CB 1.657 33.505 31.823 0.041 0.000 0.999 176 V HN 0.941 nan 8.190 nan 0.000 0.426 177 Q N 4.017 123.893 119.800 0.126 0.000 2.303 177 Q HA 0.574 4.914 4.340 0.000 0.000 0.257 177 Q C -1.212 174.894 176.000 0.177 0.000 0.941 177 Q CA -0.024 55.882 55.803 0.170 0.000 0.931 177 Q CB 1.189 30.065 28.738 0.230 0.000 1.215 177 Q HN 0.690 nan 8.270 nan 0.000 0.437 178 L N 2.594 123.891 121.223 0.123 0.000 2.375 178 L HA 0.768 5.109 4.340 0.000 0.000 0.271 178 L C -0.251 176.641 176.870 0.037 0.000 1.107 178 L CA -0.916 53.958 54.840 0.056 0.000 0.806 178 L CB 1.371 43.446 42.059 0.027 0.000 1.146 178 L HN 0.792 nan 8.230 nan 0.000 0.447 179 A N 1.667 124.432 122.820 -0.090 0.000 2.605 179 A HA 0.331 4.651 4.320 0.000 0.000 0.293 179 A C -1.062 176.418 177.584 -0.175 0.000 1.216 179 A CA -0.562 51.283 52.037 -0.320 0.000 0.742 179 A CB 0.584 19.338 19.000 -0.411 0.000 1.170 179 A HN 0.617 nan 8.150 nan 0.000 0.443 180 D N 1.492 121.804 120.400 -0.148 0.000 2.317 180 D HA 0.343 4.983 4.640 0.000 0.000 0.252 180 D C -0.565 175.617 176.300 -0.197 0.000 1.174 180 D CA 0.557 54.497 54.000 -0.099 0.000 0.866 180 D CB 0.299 41.131 40.800 0.053 0.000 1.127 180 D HN 0.537 nan 8.370 nan 0.000 0.467 181 H N 2.968 121.658 119.070 -0.633 0.000 2.556 181 H HA 0.283 4.839 4.556 0.001 0.000 0.310 181 H C -0.748 174.127 175.328 -0.754 0.000 1.057 181 H CA -0.292 55.327 56.048 -0.715 0.000 1.264 181 H CB 0.359 29.303 29.762 -1.362 0.000 1.404 181 H HN 0.310 nan 8.280 nan 0.000 0.462 182 Y N 1.953 122.198 120.300 -0.093 0.000 2.334 182 Y HA 0.300 4.851 4.550 0.001 0.000 0.336 182 Y C 0.247 176.149 175.900 0.003 0.000 0.960 182 Y CA -0.570 57.526 58.100 -0.008 0.000 1.164 182 Y CB 1.334 39.841 38.460 0.079 0.000 1.155 182 Y HN 0.545 nan 8.280 nan 0.000 0.478 183 Q N 3.739 123.616 119.800 0.128 0.000 2.372 183 Q HA 0.468 4.808 4.340 0.000 0.000 0.273 183 Q C -1.646 174.427 176.000 0.121 0.000 1.078 183 Q CA -0.948 54.939 55.803 0.139 0.000 0.806 183 Q CB 2.545 31.398 28.738 0.192 0.000 1.332 183 Q HN 0.774 nan 8.270 nan 0.000 0.435 184 Q N 3.530 123.394 119.800 0.107 0.000 2.331 184 Q HA 0.474 4.814 4.340 0.000 0.000 0.272 184 Q C -1.692 174.343 176.000 0.057 0.000 1.062 184 Q CA -0.651 55.184 55.803 0.054 0.000 0.806 184 Q CB 1.956 30.725 28.738 0.053 0.000 1.312 184 Q HN 0.751 nan 8.270 nan 0.000 0.431 185 N N 2.359 121.031 118.700 -0.047 0.000 2.296 185 N HA 0.452 5.192 4.740 0.000 0.000 0.294 185 N C -1.400 174.068 175.510 -0.069 0.000 1.033 185 N CA -0.313 52.725 53.050 -0.019 0.000 0.839 185 N CB 2.309 40.700 38.487 -0.160 0.000 1.395 185 N HN 0.771 nan 8.380 nan 0.000 0.479 186 T N -1.465 113.194 114.554 0.176 0.000 2.893 186 T HA 0.499 4.849 4.350 0.000 0.000 0.293 186 T C -3.098 171.832 174.700 0.384 0.000 1.027 186 T CA -2.059 60.173 62.100 0.219 0.000 0.988 186 T CB 2.303 71.249 68.868 0.130 0.000 1.043 186 T HN 0.135 nan 8.240 nan 0.000 0.461 187 P HA 0.352 nan 4.420 nan 0.000 0.271 187 P C 0.532 177.948 177.300 0.194 0.000 1.216 187 P CA -0.492 62.780 63.100 0.287 0.000 0.776 187 P CB 0.834 32.656 31.700 0.203 0.000 0.881 188 I N 0.809 121.476 120.570 0.162 0.000 2.480 188 I HA 0.018 4.189 4.170 0.000 0.000 0.251 188 I C 1.663 177.830 176.117 0.082 0.000 1.124 188 I CA 0.953 62.321 61.300 0.112 0.000 1.444 188 I CB -0.527 37.529 38.000 0.093 0.000 1.098 188 I HN 0.421 nan 8.210 nan 0.000 0.428 189 G N -0.116 108.728 108.800 0.074 0.000 2.588 189 G HA2 0.104 4.064 3.960 0.000 0.000 0.281 189 G HA3 0.104 4.064 3.960 0.000 0.000 0.281 189 G C -0.073 174.857 174.900 0.050 0.000 1.236 189 G CA -0.254 44.877 45.100 0.052 0.000 0.969 189 G HN 0.132 nan 8.290 nan 0.000 0.504 190 D N -0.470 119.952 120.400 0.037 0.000 2.398 190 D HA 0.124 4.764 4.640 0.000 0.000 0.210 190 D C 1.450 177.765 176.300 0.025 0.000 1.094 190 D CA 0.063 54.084 54.000 0.034 0.000 0.839 190 D CB 0.735 41.552 40.800 0.028 0.000 0.963 190 D HN 0.411 nan 8.370 nan 0.000 0.506 191 G N 2.265 111.075 108.800 0.018 0.000 2.634 191 G HA2 0.317 4.277 3.960 0.000 0.000 0.255 191 G HA3 0.317 4.277 3.960 0.000 0.000 0.255 191 G C -2.185 172.718 174.900 0.005 0.000 1.205 191 G CA -0.664 44.440 45.100 0.006 0.000 0.884 191 G HN -0.079 nan 8.290 nan 0.000 0.549 192 P HA 0.282 nan 4.420 nan 0.000 0.268 192 P C -0.053 177.234 177.300 -0.023 0.000 1.205 192 P CA -0.164 62.932 63.100 -0.006 0.000 0.771 192 P CB 1.199 32.892 31.700 -0.013 0.000 0.858 193 V N 0.500 120.409 119.914 -0.009 0.000 3.126 193 V HA 0.567 4.687 4.120 0.000 0.000 0.314 193 V C -0.573 175.516 176.094 -0.008 0.000 1.138 193 V CA -1.279 60.996 62.300 -0.041 0.000 1.034 193 V CB 1.802 33.607 31.823 -0.031 0.000 1.075 193 V HN 0.255 nan 8.190 nan 0.000 0.442 194 L N 2.599 123.801 121.223 -0.035 0.000 2.264 194 L HA 0.501 4.841 4.340 0.000 0.000 0.289 194 L C -0.491 176.423 176.870 0.073 0.000 1.044 194 L CA -0.328 54.493 54.840 -0.032 0.000 0.807 194 L CB 1.230 43.216 42.059 -0.122 0.000 1.192 194 L HN 0.484 nan 8.230 nan 0.000 0.425 195 L N 6.008 127.259 121.223 0.047 0.000 2.282 195 L HA 0.506 4.846 4.340 0.000 0.000 0.288 195 L C -1.964 174.932 176.870 0.043 0.000 1.033 195 L CA -1.631 53.242 54.840 0.056 0.000 0.807 195 L CB 1.663 43.743 42.059 0.035 0.000 1.209 195 L HN 0.392 nan 8.230 nan 0.000 0.423 196 P HA 0.282 nan 4.420 nan 0.000 0.281 196 P C -1.127 176.330 177.300 0.261 0.000 1.264 196 P CA -0.676 62.549 63.100 0.208 0.000 0.824 196 P CB 1.411 33.235 31.700 0.206 0.000 1.092 197 D N 0.444 121.086 120.400 0.404 0.000 2.358 197 D HA 0.131 4.772 4.640 0.000 0.000 0.244 197 D C 0.308 176.739 176.300 0.218 0.000 1.163 197 D CA 0.116 54.259 54.000 0.237 0.000 0.945 197 D CB 0.114 41.061 40.800 0.244 0.000 1.152 197 D HN 0.246 nan 8.370 nan 0.000 0.451 198 N N 1.516 120.342 118.700 0.210 0.000 2.458 198 N HA 0.087 4.827 4.740 0.000 0.000 0.258 198 N C 0.193 175.886 175.510 0.305 0.000 1.219 198 N CA 0.400 53.600 53.050 0.250 0.000 0.902 198 N CB 0.310 38.913 38.487 0.194 0.000 1.076 198 N HN 0.502 nan 8.380 nan 0.000 0.455 199 H N -0.941 118.191 119.070 0.104 0.000 2.883 199 H HA 0.390 4.947 4.556 0.000 0.000 0.277 199 H C -1.363 174.019 175.328 0.091 0.000 1.451 199 H CA -0.851 55.222 56.048 0.043 0.000 1.157 199 H CB 0.580 30.279 29.762 -0.104 0.000 1.851 199 H HN 0.545 nan 8.280 nan 0.000 0.566 200 Y N -0.505 119.595 120.300 -0.333 0.000 2.644 200 Y HA 0.713 5.263 4.550 0.000 0.000 0.338 200 Y C -1.698 173.965 175.900 -0.394 0.000 1.119 200 Y CA -1.495 56.292 58.100 -0.522 0.000 1.060 200 Y CB 1.608 39.597 38.460 -0.785 0.000 1.294 200 Y HN 0.501 nan 8.280 nan 0.000 0.472 201 L N 2.636 123.717 121.223 -0.236 0.000 2.305 201 L HA 0.476 4.816 4.340 0.000 0.000 0.284 201 L C -0.085 176.738 176.870 -0.079 0.000 1.013 201 L CA -0.944 53.763 54.840 -0.220 0.000 0.819 201 L CB 1.903 43.844 42.059 -0.197 0.000 1.227 201 L HN 0.797 nan 8.230 nan 0.000 0.417 202 S N 2.021 117.694 115.700 -0.044 0.000 2.474 202 S HA 0.448 4.919 4.470 0.000 0.000 0.276 202 S C -0.176 174.421 174.600 -0.006 0.000 1.227 202 S CA -0.197 58.017 58.200 0.025 0.000 1.050 202 S CB 0.314 63.546 63.200 0.052 0.000 0.939 202 S HN 0.601 nan 8.310 nan 0.000 0.490 203 T N 5.887 120.446 114.554 0.009 0.000 2.848 203 T HA 0.470 4.821 4.350 0.000 0.000 0.285 203 T C -1.043 173.713 174.700 0.093 0.000 0.995 203 T CA -0.691 61.428 62.100 0.033 0.000 0.970 203 T CB 1.514 70.367 68.868 -0.025 0.000 0.976 203 T HN 0.674 nan 8.240 nan 0.000 0.441 204 Q N 1.392 121.268 119.800 0.126 0.000 2.347 204 Q HA 0.685 5.025 4.340 0.000 0.000 0.271 204 Q C -1.219 174.865 176.000 0.140 0.000 1.064 204 Q CA -0.913 54.981 55.803 0.152 0.000 0.800 204 Q CB 2.487 31.321 28.738 0.160 0.000 1.304 204 Q HN 0.590 nan 8.270 nan 0.000 0.438 205 S N 0.963 116.740 115.700 0.130 0.000 2.557 205 S HA 0.742 5.212 4.470 0.000 0.000 0.291 205 S C -1.229 173.397 174.600 0.044 0.000 1.116 205 S CA -0.763 57.450 58.200 0.022 0.000 0.992 205 S CB 1.761 64.851 63.200 -0.182 0.000 1.028 205 S HN 0.654 nan 8.310 nan 0.000 0.484 206 A N 3.701 126.524 122.820 0.004 0.000 2.304 206 A HA 0.758 5.078 4.320 0.000 0.000 0.314 206 A C -0.648 176.911 177.584 -0.041 0.000 1.187 206 A CA -0.642 51.401 52.037 0.011 0.000 0.810 206 A CB 0.358 19.377 19.000 0.032 0.000 1.183 206 A HN 0.803 nan 8.150 nan 0.000 0.487 207 L N 2.563 123.735 121.223 -0.084 0.000 2.322 207 L HA 0.743 5.083 4.340 0.000 0.000 0.279 207 L C 0.552 177.417 176.870 -0.007 0.000 1.036 207 L CA -0.338 54.395 54.840 -0.179 0.000 0.807 207 L CB 1.659 43.356 42.059 -0.603 0.000 1.226 207 L HN 0.917 nan 8.230 nan 0.000 0.433 208 S N 1.509 117.287 115.700 0.131 0.000 2.727 208 S HA 0.670 5.141 4.470 0.000 0.000 0.278 208 S C -1.359 173.328 174.600 0.145 0.000 1.186 208 S CA -1.136 57.184 58.200 0.200 0.000 0.836 208 S CB 2.545 65.796 63.200 0.085 0.000 1.186 208 S HN 0.390 nan 8.310 nan 0.000 0.499 209 K N 0.824 121.265 120.400 0.069 0.000 2.328 209 K HA 0.501 4.822 4.320 0.000 0.000 0.246 209 K C -1.662 175.043 176.600 0.176 0.000 0.955 209 K CA -0.549 55.764 56.287 0.044 0.000 0.817 209 K CB 1.751 34.224 32.500 -0.045 0.000 1.208 209 K HN 0.802 nan 8.250 nan 0.000 0.432 210 D N 3.221 123.858 120.400 0.396 0.000 2.316 210 D HA 0.134 4.774 4.640 0.000 0.000 0.245 210 D C -1.447 174.878 176.300 0.041 0.000 1.171 210 D CA -2.037 52.024 54.000 0.102 0.000 0.856 210 D CB 1.212 41.974 40.800 -0.064 0.000 1.090 210 D HN 0.084 nan 8.370 nan 0.000 0.476 211 P HA -0.079 nan 4.420 nan 0.000 0.222 211 P C 0.035 177.318 177.300 -0.028 0.000 1.147 211 P CA 0.884 63.986 63.100 0.004 0.000 0.790 211 P CB 0.236 31.936 31.700 0.001 0.000 0.780 212 N N -0.618 118.047 118.700 -0.058 0.000 2.268 212 N HA 0.043 4.784 4.740 0.000 0.000 0.204 212 N C 0.113 175.551 175.510 -0.120 0.000 1.124 212 N CA -0.162 52.845 53.050 -0.073 0.000 0.838 212 N CB 0.040 38.489 38.487 -0.063 0.000 0.994 212 N HN 0.042 nan 8.380 nan 0.000 0.489 213 E N 1.118 121.196 120.200 -0.203 0.000 2.115 213 E HA 0.171 4.521 4.350 0.000 0.000 0.282 213 E C 0.116 176.578 176.600 -0.230 0.000 0.987 213 E CA -0.191 56.008 56.400 -0.335 0.000 0.797 213 E CB 0.837 30.049 29.700 -0.813 0.000 1.086 213 E HN -0.036 nan 8.360 nan 0.000 0.397 214 K N 2.557 122.882 120.400 -0.126 0.000 2.305 214 K HA 0.148 4.469 4.320 0.000 0.000 0.199 214 K C 0.253 176.851 176.600 -0.003 0.000 1.047 214 K CA 0.293 56.553 56.287 -0.046 0.000 0.976 214 K CB 0.235 32.718 32.500 -0.029 0.000 0.765 214 K HN 0.291 nan 8.250 nan 0.000 0.474 215 R N 1.255 121.743 120.500 -0.020 0.000 2.637 215 R HA 0.059 4.399 4.340 0.000 0.000 0.269 215 R C -0.280 176.142 176.300 0.203 0.000 1.089 215 R CA -0.393 55.748 56.100 0.069 0.000 1.177 215 R CB 0.277 30.613 30.300 0.059 0.000 1.091 215 R HN -0.045 nan 8.270 nan 0.000 0.540 216 D N 1.744 122.301 120.400 0.262 0.000 2.401 216 D HA 0.017 4.658 4.640 0.000 0.000 0.254 216 D C -0.552 176.072 176.300 0.539 0.000 1.192 216 D CA 0.593 54.836 54.000 0.405 0.000 0.885 216 D CB 0.311 41.337 40.800 0.378 0.000 1.147 216 D HN 0.531 nan 8.370 nan 0.000 0.478 217 H N 1.495 120.615 119.070 0.083 0.000 2.948 217 H HA 0.544 5.101 4.556 0.000 0.000 0.315 217 H C -1.623 173.097 175.328 -1.013 0.000 1.360 217 H CA -1.151 54.679 56.048 -0.364 0.000 1.125 217 H CB 0.869 30.523 29.762 -0.180 0.000 1.844 217 H HN 0.427 nan 8.280 nan 0.000 0.529 218 M N 2.003 120.999 119.600 -1.007 0.000 2.322 218 M HA 0.469 4.949 4.480 0.000 0.000 0.286 218 M C -2.106 174.085 176.300 -0.181 0.000 1.111 218 M CA -0.716 54.177 55.300 -0.679 0.000 0.941 218 M CB 2.163 34.340 32.600 -0.704 0.000 1.671 218 M HN 0.373 nan 8.290 nan 0.000 0.470 219 V N 4.915 124.782 119.914 -0.079 0.000 2.472 219 V HA 0.649 4.770 4.120 0.000 0.000 0.290 219 V C -0.950 175.138 176.094 -0.010 0.000 1.037 219 V CA -0.703 61.574 62.300 -0.039 0.000 0.908 219 V CB 1.578 33.393 31.823 -0.013 0.000 0.985 219 V HN 0.778 nan 8.190 nan 0.000 0.454 220 L N 5.953 127.163 121.223 -0.021 0.000 2.410 220 L HA 0.704 5.045 4.340 0.000 0.000 0.270 220 L C -1.461 175.370 176.870 -0.066 0.000 0.983 220 L CA -0.335 54.507 54.840 0.002 0.000 0.822 220 L CB 1.711 43.862 42.059 0.153 0.000 1.285 220 L HN 0.532 nan 8.230 nan 0.000 0.409 221 L N 4.410 125.585 121.223 -0.081 0.000 2.356 221 L HA 0.649 4.989 4.340 0.000 0.000 0.277 221 L C -0.960 175.823 176.870 -0.145 0.000 0.996 221 L CA -0.109 54.647 54.840 -0.140 0.000 0.822 221 L CB 1.561 43.547 42.059 -0.122 0.000 1.256 221 L HN 0.892 nan 8.230 nan 0.000 0.413 222 E N 3.242 123.309 120.200 -0.221 0.000 2.317 222 E HA 0.555 4.905 4.350 0.000 0.000 0.270 222 E C -1.866 174.573 176.600 -0.268 0.000 0.885 222 E CA -0.526 55.784 56.400 -0.150 0.000 0.760 222 E CB 1.897 31.547 29.700 -0.082 0.000 1.227 222 E HN 0.423 nan 8.360 nan 0.000 0.434 223 F N 2.187 122.140 119.950 0.004 0.000 2.482 223 F HA 0.490 5.018 4.527 0.000 0.000 0.331 223 F C -0.663 175.135 175.800 -0.003 0.000 1.115 223 F CA -0.656 57.352 58.000 0.014 0.000 0.955 223 F CB 1.882 40.893 39.000 0.017 0.000 1.136 223 F HN 0.124 nan 8.300 nan 0.000 0.452 224 V N 2.171 122.192 119.914 0.178 0.000 2.577 224 V HA 0.650 4.771 4.120 0.000 0.000 0.303 224 V C -0.678 175.428 176.094 0.019 0.000 1.042 224 V CA -0.649 61.684 62.300 0.055 0.000 0.872 224 V CB 2.036 33.856 31.823 -0.005 0.000 0.998 224 V HN 0.780 nan 8.190 nan 0.000 0.423 225 T N 3.388 117.905 114.554 -0.061 0.000 2.928 225 T HA 0.680 5.031 4.350 0.000 0.000 0.296 225 T C 0.011 174.542 174.700 -0.282 0.000 1.000 225 T CA -0.282 61.736 62.100 -0.136 0.000 0.989 225 T CB 1.740 70.558 68.868 -0.084 0.000 1.005 225 T HN 1.006 nan 8.240 nan 0.000 0.442 226 A N 2.483 125.021 122.820 -0.469 0.000 2.407 226 A HA 0.862 5.182 4.320 0.000 0.000 0.248 226 A C 0.333 177.621 177.584 -0.493 0.000 1.082 226 A CA -0.247 51.423 52.037 -0.611 0.000 0.785 226 A CB 0.093 18.375 19.000 -1.195 0.000 1.020 226 A HN 1.261 nan 8.150 nan 0.000 0.489 227 A N -0.142 122.312 122.820 -0.610 0.000 2.602 227 A HA 0.787 5.107 4.320 0.000 0.000 0.290 227 A C 0.506 177.722 177.584 -0.613 0.000 1.114 227 A CA 0.038 51.708 52.037 -0.611 0.000 0.683 227 A CB 0.535 19.096 19.000 -0.730 0.000 1.281 227 A HN 2.637 nan 8.150 nan 0.000 0.416 228 G N -1.036 107.606 108.800 -0.263 0.000 2.184 228 G HA2 -0.079 3.881 3.960 0.000 0.000 0.206 228 G HA3 -0.079 3.881 3.960 0.000 0.000 0.206 228 G C -0.143 174.773 174.900 0.026 0.000 0.995 228 G CA 0.165 45.253 45.100 -0.021 0.000 0.651 228 G HN 0.999 nan 8.290 nan 0.000 0.511 229 I N 1.633 122.173 120.570 -0.049 0.000 2.465 229 I HA 0.512 4.682 4.170 0.000 0.000 0.291 229 I C 1.034 177.152 176.117 0.001 0.000 1.014 229 I CA -0.034 61.193 61.300 -0.122 0.000 1.093 229 I CB 2.249 39.987 38.000 -0.437 0.000 1.267 229 I HN 0.177 nan 8.210 nan 0.000 0.431 230 T N 0.288 114.844 114.554 0.005 0.000 3.170 230 T HA 0.209 4.560 4.350 0.000 0.000 0.288 230 T C 0.321 175.049 174.700 0.046 0.000 0.992 230 T CA -0.315 61.794 62.100 0.015 0.000 0.909 230 T CB -0.360 68.505 68.868 -0.006 0.000 1.133 230 T HN 0.635 nan 8.240 nan 0.000 0.530 231 H N 0.000 119.109 119.070 0.066 0.000 2.539 231 H HA 0.000 4.556 4.556 0.000 0.000 0.296 231 H CA 0.000 56.086 56.048 0.064 0.000 1.023 231 H CB 0.000 29.793 29.762 0.051 0.000 1.292 231 H HN 0.000 nan 8.280 nan 0.000 0.496