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 1pz5_1_A DATA FIRST_RESID 1 DATA SEQUENCE DVVLTQTPLS LPVRLGDQAS ISCRSSSDGN TYLHWYLQKP GQSPKLLIYK DATA SEQUENCE VSNRFSGVPD RFSGSGSGTD FTLKISRVEA EDLGVYFCSQ TTHVPXTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVCFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTCEATHKT DATA SEQUENCE STSPIVKSFN R 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.276 176.300 -0.039 0.000 2.045 1 D CA 0.000 53.980 54.000 -0.033 0.000 0.868 1 D CB 0.000 40.794 40.800 -0.011 0.000 0.688 2 V N 1.243 121.134 119.914 -0.038 0.000 2.572 2 V HA 0.288 4.408 4.120 -0.001 0.000 0.291 2 V C 0.192 176.282 176.094 -0.007 0.000 1.039 2 V CA -0.241 62.043 62.300 -0.026 0.000 1.055 2 V CB 1.218 33.048 31.823 0.012 0.000 0.969 2 V HN 0.361 nan 8.190 nan 0.000 0.482 3 V N 7.020 126.936 119.914 0.003 0.000 2.394 3 V HA 0.404 4.523 4.120 -0.001 0.000 0.282 3 V C -0.034 176.075 176.094 0.026 0.000 1.031 3 V CA -0.461 61.849 62.300 0.016 0.000 0.881 3 V CB 1.496 33.330 31.823 0.019 0.000 0.982 3 V HN 0.600 nan 8.190 nan 0.000 0.451 4 L N 4.693 125.932 121.223 0.027 0.000 2.294 4 L HA 0.474 4.814 4.340 -0.001 0.000 0.283 4 L C 0.043 176.949 176.870 0.060 0.000 1.015 4 L CA -0.151 54.709 54.840 0.032 0.000 0.831 4 L CB 1.700 43.754 42.059 -0.010 0.000 1.217 4 L HN 0.580 nan 8.230 nan 0.000 0.420 5 T N 3.021 117.621 114.554 0.077 0.000 2.743 5 T HA 0.357 4.707 4.350 -0.001 0.000 0.292 5 T C -0.194 174.580 174.700 0.122 0.000 0.972 5 T CA -0.507 61.647 62.100 0.089 0.000 0.967 5 T CB 1.076 69.990 68.868 0.076 0.000 0.926 5 T HN 0.470 nan 8.240 nan 0.000 0.459 6 Q N 1.895 121.779 119.800 0.140 0.000 2.235 6 Q HA 0.703 5.043 4.340 -0.001 0.000 0.256 6 Q C -0.175 175.923 176.000 0.164 0.000 0.951 6 Q CA -0.973 54.945 55.803 0.193 0.000 0.890 6 Q CB 1.901 30.787 28.738 0.246 0.000 1.279 6 Q HN 0.778 nan 8.270 nan 0.000 0.444 7 T N -1.615 113.043 114.554 0.173 0.000 2.982 7 T HA 0.539 4.888 4.350 -0.001 0.000 0.321 7 T C -2.870 171.904 174.700 0.123 0.000 1.229 7 T CA -1.653 60.524 62.100 0.128 0.000 1.044 7 T CB 1.987 70.913 68.868 0.098 0.000 1.184 7 T HN 0.308 nan 8.240 nan 0.000 0.477 8 P HA 0.297 nan 4.420 nan 0.000 0.277 8 P C 0.568 177.931 177.300 0.106 0.000 1.271 8 P CA -0.709 62.442 63.100 0.085 0.000 0.795 8 P CB 1.199 32.937 31.700 0.064 0.000 1.101 9 L N 0.011 121.288 121.223 0.090 0.000 2.131 9 L HA 0.118 4.458 4.340 -0.001 0.000 0.206 9 L C 1.056 177.987 176.870 0.102 0.000 1.087 9 L CA 1.663 56.561 54.840 0.096 0.000 0.767 9 L CB -0.374 41.728 42.059 0.071 0.000 0.917 9 L HN 0.405 nan 8.230 nan 0.000 0.441 10 S N -0.765 114.986 115.700 0.084 0.000 2.521 10 S HA 0.551 5.020 4.470 -0.001 0.000 0.295 10 S C -1.170 173.478 174.600 0.079 0.000 1.098 10 S CA -0.681 57.570 58.200 0.086 0.000 0.999 10 S CB 1.112 64.349 63.200 0.062 0.000 1.034 10 S HN 0.142 nan 8.310 nan 0.000 0.483 11 L N 5.799 127.075 121.223 0.088 0.000 2.485 11 L HA 0.541 4.880 4.340 -0.001 0.000 0.260 11 L C -2.801 174.111 176.870 0.071 0.000 0.998 11 L CA -2.002 52.877 54.840 0.066 0.000 0.883 11 L CB 2.106 44.194 42.059 0.048 0.000 1.196 11 L HN 0.467 nan 8.230 nan 0.000 0.443 12 P HA 0.247 nan 4.420 nan 0.000 0.281 12 P C -1.338 175.996 177.300 0.056 0.000 1.252 12 P CA -0.117 63.037 63.100 0.089 0.000 0.778 12 P CB 1.666 33.425 31.700 0.098 0.000 0.895 13 V N 4.460 124.404 119.914 0.049 0.000 2.851 13 V HA 0.403 4.523 4.120 -0.001 0.000 0.307 13 V C -0.607 175.487 176.094 -0.000 0.000 1.129 13 V CA -0.940 61.368 62.300 0.012 0.000 0.932 13 V CB 2.060 33.874 31.823 -0.015 0.000 1.024 13 V HN 0.381 nan 8.190 nan 0.000 0.426 14 R N 4.572 125.064 120.500 -0.012 0.000 2.641 14 R HA 0.470 4.809 4.340 -0.001 0.000 0.269 14 R C -0.365 175.911 176.300 -0.040 0.000 1.074 14 R CA -0.426 55.657 56.100 -0.028 0.000 1.133 14 R CB 0.558 30.844 30.300 -0.024 0.000 1.029 14 R HN 0.674 nan 8.270 nan 0.000 0.488 15 L N 1.677 122.871 121.223 -0.048 0.000 2.490 15 L HA -0.019 4.320 4.340 -0.001 0.000 0.274 15 L C 1.520 178.362 176.870 -0.046 0.000 1.201 15 L CA 1.017 55.829 54.840 -0.047 0.000 0.869 15 L CB 0.378 42.408 42.059 -0.049 0.000 1.123 15 L HN 1.063 nan 8.230 nan 0.000 0.484 16 G N 1.296 110.064 108.800 -0.053 0.000 2.234 16 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.260 16 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.260 16 G C 0.215 175.078 174.900 -0.062 0.000 0.987 16 G CA 0.221 45.288 45.100 -0.056 0.000 0.625 16 G HN 0.645 nan 8.290 nan 0.000 0.532 17 D N 0.296 120.659 120.400 -0.062 0.000 2.451 17 D HA 0.600 5.240 4.640 -0.001 0.000 0.259 17 D C 0.638 176.885 176.300 -0.087 0.000 1.201 17 D CA -0.076 53.886 54.000 -0.063 0.000 1.028 17 D CB 0.691 41.462 40.800 -0.049 0.000 1.095 17 D HN 0.292 nan 8.370 nan 0.000 0.539 18 Q N -0.454 119.292 119.800 -0.089 0.000 2.266 18 Q HA 0.706 5.046 4.340 -0.001 0.000 0.261 18 Q C -0.950 174.981 176.000 -0.115 0.000 0.985 18 Q CA -0.813 54.920 55.803 -0.117 0.000 0.873 18 Q CB 2.082 30.754 28.738 -0.110 0.000 1.306 18 Q HN 0.359 nan 8.270 nan 0.000 0.447 19 A N 1.186 123.913 122.820 -0.154 0.000 2.355 19 A HA 0.788 5.108 4.320 -0.001 0.000 0.317 19 A C -0.850 176.626 177.584 -0.181 0.000 1.094 19 A CA -0.672 51.274 52.037 -0.151 0.000 0.764 19 A CB 1.300 20.195 19.000 -0.175 0.000 1.230 19 A HN 0.554 nan 8.150 nan 0.000 0.448 20 S N 1.687 117.304 115.700 -0.138 0.000 2.552 20 S HA 0.609 5.078 4.470 -0.001 0.000 0.314 20 S C -0.584 173.946 174.600 -0.116 0.000 1.099 20 S CA -0.243 57.871 58.200 -0.143 0.000 1.070 20 S CB 0.609 63.753 63.200 -0.092 0.000 0.998 20 S HN 0.549 nan 8.310 nan 0.000 0.474 21 I N 3.045 123.510 120.570 -0.175 0.000 2.404 21 I HA 0.421 4.590 4.170 -0.001 0.000 0.293 21 I C 0.253 176.394 176.117 0.039 0.000 0.992 21 I CA -0.492 60.767 61.300 -0.070 0.000 1.149 21 I CB 1.999 39.928 38.000 -0.118 0.000 1.315 21 I HN 0.613 nan 8.210 nan 0.000 0.446 22 S N 4.593 120.415 115.700 0.204 0.000 2.593 22 S HA 0.650 5.119 4.470 -0.001 0.000 0.297 22 S C -0.762 174.108 174.600 0.450 0.000 1.112 22 S CA -0.721 57.663 58.200 0.307 0.000 1.043 22 S CB 2.007 65.313 63.200 0.177 0.000 1.054 22 S HN 0.755 nan 8.310 nan 0.000 0.516 23 C N 2.907 122.493 119.300 0.477 0.000 2.446 23 C HA 0.747 5.206 4.460 -0.001 0.000 0.329 23 C C -0.532 174.643 174.990 0.309 0.000 1.166 23 C CA -0.464 58.756 59.018 0.335 0.000 1.341 23 C CB 0.404 28.238 27.740 0.155 0.000 1.970 23 C HN 1.134 nan 8.230 nan 0.000 0.452 24 R N 4.313 124.937 120.500 0.207 0.000 2.393 24 R HA 0.662 5.001 4.340 -0.001 0.000 0.315 24 R C -0.109 176.280 176.300 0.148 0.000 0.952 24 R CA 0.048 56.253 56.100 0.175 0.000 0.842 24 R CB 1.441 31.808 30.300 0.112 0.000 1.163 24 R HN 0.906 nan 8.270 nan 0.000 0.450 25 S N 2.014 117.823 115.700 0.181 0.000 2.617 25 S HA 0.140 4.609 4.470 -0.001 0.000 0.283 25 S C 0.979 175.634 174.600 0.090 0.000 1.189 25 S CA -0.381 57.896 58.200 0.129 0.000 1.036 25 S CB 1.825 65.124 63.200 0.164 0.000 1.014 25 S HN 0.730 nan 8.310 nan 0.000 0.522 26 S N 0.607 116.341 115.700 0.057 0.000 2.461 26 S HA 0.015 4.485 4.470 -0.001 0.000 0.228 26 S C 1.332 175.948 174.600 0.027 0.000 1.005 26 S CA 0.777 58.997 58.200 0.033 0.000 0.942 26 S CB -0.267 62.941 63.200 0.013 0.000 0.776 26 S HN 0.804 nan 8.310 nan 0.000 0.514 27 S N 1.113 116.843 115.700 0.050 0.000 2.612 27 S HA 0.058 4.528 4.470 -0.001 0.000 0.278 27 S C 0.661 175.288 174.600 0.045 0.000 1.082 27 S CA 0.437 58.663 58.200 0.044 0.000 1.185 27 S CB -0.159 63.065 63.200 0.040 0.000 1.077 27 S HN 0.594 nan 8.310 nan 0.000 0.585 28 D N 0.935 121.372 120.400 0.063 0.000 2.336 28 D HA 0.302 4.942 4.640 -0.001 0.000 0.229 28 D C 1.401 177.725 176.300 0.040 0.000 1.061 28 D CA 1.028 55.064 54.000 0.061 0.000 0.875 28 D CB -0.436 40.419 40.800 0.091 0.000 0.904 28 D HN 0.600 nan 8.370 nan 0.000 0.525 29 G N -0.499 108.316 108.800 0.025 0.000 2.195 29 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.246 29 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.246 29 G C 0.114 174.988 174.900 -0.043 0.000 0.984 29 G CA -0.092 45.008 45.100 -0.001 0.000 0.633 29 G HN 0.430 nan 8.290 nan 0.000 0.525 30 N N 0.500 119.146 118.700 -0.090 0.000 2.492 30 N HA 0.552 5.292 4.740 -0.001 0.000 0.289 30 N C -0.715 174.582 175.510 -0.355 0.000 1.133 30 N CA 0.286 53.165 53.050 -0.284 0.000 0.961 30 N CB 1.272 39.449 38.487 -0.516 0.000 1.186 30 N HN 0.088 nan 8.380 nan 0.000 0.493 31 T N 2.063 116.381 114.554 -0.394 0.000 2.864 31 T HA 0.255 4.604 4.350 -0.001 0.000 0.310 31 T C -0.386 174.066 174.700 -0.413 0.000 1.040 31 T CA -0.357 61.587 62.100 -0.259 0.000 0.977 31 T CB -0.203 68.639 68.868 -0.043 0.000 0.976 31 T HN 0.260 nan 8.240 nan 0.000 0.459 32 Y N 3.665 123.858 120.300 -0.177 0.000 2.667 32 Y HA 0.332 4.882 4.550 -0.001 0.000 0.340 32 Y C 0.328 175.756 175.900 -0.786 0.000 1.303 32 Y CA -0.833 57.086 58.100 -0.302 0.000 1.769 32 Y CB 0.090 38.491 38.460 -0.098 0.000 1.804 32 Y HN 0.324 nan 8.280 nan 0.000 0.451 33 L N 4.436 125.181 121.223 -0.796 0.000 2.305 33 L HA 0.496 4.836 4.340 -0.001 0.000 0.284 33 L C -1.023 175.336 176.870 -0.852 0.000 1.013 33 L CA -0.342 53.928 54.840 -0.949 0.000 0.819 33 L CB 0.665 42.000 42.059 -1.208 0.000 1.227 33 L HN 0.451 nan 8.230 nan 0.000 0.417 34 H N 3.040 121.916 119.070 -0.323 0.000 2.834 34 H HA 0.423 4.979 4.556 0.000 0.000 0.369 34 H C -1.524 173.561 175.328 -0.404 0.000 1.174 34 H CA -0.493 55.412 56.048 -0.238 0.000 1.165 34 H CB 1.457 31.142 29.762 -0.129 0.000 1.820 34 H HN 0.583 nan 8.280 nan 0.000 0.558 35 W N 0.693 121.942 121.300 -0.085 0.000 2.819 35 W HA 0.480 5.138 4.660 -0.003 0.000 0.337 35 W C -1.062 175.208 176.519 -0.415 0.000 1.077 35 W CA -0.455 56.834 57.345 -0.093 0.000 1.226 35 W CB 1.247 30.708 29.460 0.002 0.000 1.419 35 W HN 0.376 nan 8.180 nan 0.000 0.502 36 Y N 1.997 122.197 120.300 -0.167 0.000 2.605 36 Y HA 0.691 5.241 4.550 -0.001 0.000 0.343 36 Y C -0.788 174.828 175.900 -0.472 0.000 1.036 36 Y CA -1.468 56.334 58.100 -0.497 0.000 1.065 36 Y CB 1.695 39.453 38.460 -1.171 0.000 1.288 36 Y HN 0.180 nan 8.280 nan 0.000 0.481 37 L N 2.224 123.294 121.223 -0.255 0.000 2.381 37 L HA 0.554 4.894 4.340 -0.001 0.000 0.274 37 L C -1.161 175.598 176.870 -0.186 0.000 0.988 37 L CA -0.579 54.003 54.840 -0.430 0.000 0.824 37 L CB 1.963 43.692 42.059 -0.551 0.000 1.263 37 L HN 0.736 nan 8.230 nan 0.000 0.410 38 Q N 4.448 124.191 119.800 -0.095 0.000 2.339 38 Q HA 0.451 4.790 4.340 -0.001 0.000 0.268 38 Q C -1.166 174.830 176.000 -0.007 0.000 1.027 38 Q CA -0.642 55.185 55.803 0.040 0.000 0.759 38 Q CB 1.221 30.078 28.738 0.198 0.000 1.244 38 Q HN 0.686 nan 8.270 nan 0.000 0.464 39 K N 3.660 124.053 120.400 -0.012 0.000 2.090 39 K HA 0.384 4.703 4.320 -0.001 0.000 0.250 39 K C -2.440 174.172 176.600 0.020 0.000 1.004 39 K CA -1.886 54.401 56.287 -0.000 0.000 0.919 39 K CB 0.484 32.984 32.500 0.000 0.000 1.045 39 K HN 0.445 nan 8.250 nan 0.000 0.471 40 P HA -0.084 nan 4.420 nan 0.000 0.258 40 P C 0.465 177.781 177.300 0.026 0.000 1.187 40 P CA 1.097 64.216 63.100 0.032 0.000 0.767 40 P CB 0.248 31.971 31.700 0.038 0.000 0.770 41 G N 2.282 111.096 108.800 0.022 0.000 2.220 41 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.269 41 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.269 41 G C 0.222 175.130 174.900 0.013 0.000 0.977 41 G CA -0.020 45.090 45.100 0.016 0.000 0.634 41 G HN 0.557 nan 8.290 nan 0.000 0.539 42 Q N 0.472 120.282 119.800 0.016 0.000 2.212 42 Q HA 0.572 4.911 4.340 -0.001 0.000 0.238 42 Q C 0.678 176.690 176.000 0.021 0.000 0.955 42 Q CA 0.022 55.835 55.803 0.017 0.000 0.906 42 Q CB 1.214 29.962 28.738 0.017 0.000 1.215 42 Q HN 0.582 nan 8.270 nan 0.000 0.478 43 S N 1.369 117.083 115.700 0.023 0.000 2.528 43 S HA 0.301 4.771 4.470 -0.001 0.000 0.277 43 S C -2.198 172.434 174.600 0.053 0.000 1.297 43 S CA -1.303 56.915 58.200 0.030 0.000 1.052 43 S CB 0.282 63.499 63.200 0.029 0.000 0.917 43 S HN 0.337 nan 8.310 nan 0.000 0.492 44 P HA 0.177 nan 4.420 nan 0.000 0.267 44 P C -0.876 176.507 177.300 0.139 0.000 1.200 44 P CA -0.175 63.010 63.100 0.142 0.000 0.772 44 P CB 0.424 32.290 31.700 0.277 0.000 0.855 45 K N 1.617 122.086 120.400 0.114 0.000 2.316 45 K HA 0.399 4.718 4.320 -0.001 0.000 0.251 45 K C -0.502 176.115 176.600 0.029 0.000 0.934 45 K CA -1.216 55.126 56.287 0.093 0.000 0.802 45 K CB 1.701 34.222 32.500 0.036 0.000 1.171 45 K HN 0.269 nan 8.250 nan 0.000 0.426 46 L N 3.995 125.151 121.223 -0.111 0.000 2.410 46 L HA 0.085 4.424 4.340 -0.001 0.000 0.273 46 L C 0.176 176.885 176.870 -0.267 0.000 1.144 46 L CA 0.658 55.176 54.840 -0.537 0.000 0.863 46 L CB 0.105 41.624 42.059 -0.899 0.000 1.140 46 L HN 0.740 nan 8.230 nan 0.000 0.463 47 L N 5.139 126.193 121.223 -0.283 0.000 2.435 47 L HA 0.307 4.647 4.340 -0.001 0.000 0.195 47 L C -0.062 176.812 176.870 0.005 0.000 1.072 47 L CA 0.030 54.791 54.840 -0.132 0.000 0.833 47 L CB 0.141 42.095 42.059 -0.176 0.000 1.081 47 L HN 0.422 nan 8.230 nan 0.000 0.485 48 I N -0.117 120.466 120.570 0.022 0.000 2.582 48 I HA 0.278 4.447 4.170 -0.001 0.000 0.292 48 I C -1.127 175.067 176.117 0.128 0.000 1.066 48 I CA -0.651 60.702 61.300 0.089 0.000 1.053 48 I CB 1.756 39.871 38.000 0.191 0.000 1.241 48 I HN 0.025 nan 8.210 nan 0.000 0.421 49 Y N 2.582 122.943 120.300 0.102 0.000 2.485 49 Y HA 0.596 5.146 4.550 -0.000 0.000 0.345 49 Y C 0.218 176.248 175.900 0.216 0.000 0.998 49 Y CA -1.598 56.615 58.100 0.188 0.000 1.059 49 Y CB 1.230 39.685 38.460 -0.008 0.000 1.234 49 Y HN 0.576 nan 8.280 nan 0.000 0.461 50 K N 2.784 123.428 120.400 0.406 0.000 3.257 50 K HA -0.227 4.092 4.320 -0.001 0.000 0.270 50 K C 0.235 176.822 176.600 -0.022 0.000 0.984 50 K CA 0.782 57.112 56.287 0.072 0.000 0.739 50 K CB -1.491 31.055 32.500 0.077 0.000 1.351 50 K HN 0.884 nan 8.250 nan 0.000 0.463 51 V N -3.168 116.742 119.914 -0.006 0.000 0.449 51 V HA -0.459 3.661 4.120 -0.001 0.000 0.092 51 V C 1.163 177.337 176.094 0.133 0.000 2.531 51 V CA 2.626 64.991 62.300 0.108 0.000 3.708 51 V CB -1.368 30.546 31.823 0.151 0.000 0.981 51 V HN 0.896 nan 8.190 nan 0.000 1.031 52 S N -1.821 113.889 115.700 0.016 0.000 2.893 52 S HA 0.271 4.741 4.470 -0.001 0.000 0.258 52 S C 0.017 174.547 174.600 -0.117 0.000 1.034 52 S CA -0.052 58.140 58.200 -0.014 0.000 1.167 52 S CB 0.170 63.371 63.200 0.000 0.000 1.137 52 S HN 0.647 nan 8.310 nan 0.000 0.650 53 N N 2.746 121.266 118.700 -0.300 0.000 2.444 53 N HA 0.280 5.020 4.740 -0.001 0.000 0.271 53 N C -0.585 174.657 175.510 -0.447 0.000 1.069 53 N CA -0.177 52.562 53.050 -0.519 0.000 0.965 53 N CB 0.972 38.787 38.487 -1.120 0.000 1.092 53 N HN 0.343 nan 8.380 nan 0.000 0.476 54 R N 1.413 121.818 120.500 -0.158 0.000 2.389 54 R HA 0.180 4.519 4.340 -0.001 0.000 0.295 54 R C 0.197 176.614 176.300 0.195 0.000 1.075 54 R CA -0.336 55.776 56.100 0.021 0.000 1.005 54 R CB 0.575 30.905 30.300 0.050 0.000 0.987 54 R HN 0.422 nan 8.270 nan 0.000 0.452 55 F N 0.790 120.812 119.950 0.119 0.000 2.352 55 F HA 0.115 4.642 4.527 -0.001 0.000 0.304 55 F C 0.422 176.272 175.800 0.085 0.000 1.215 55 F CA -0.375 57.746 58.000 0.202 0.000 1.121 55 F CB 0.851 39.919 39.000 0.112 0.000 1.329 55 F HN 0.389 nan 8.300 nan 0.000 0.528 56 S N 1.344 116.484 115.700 -0.933 0.000 2.575 56 S HA 0.329 4.798 4.470 -0.001 0.000 0.295 56 S C 0.895 175.348 174.600 -0.245 0.000 1.267 56 S CA 0.691 58.528 58.200 -0.605 0.000 1.074 56 S CB -0.320 62.376 63.200 -0.840 0.000 0.829 56 S HN 1.294 nan 8.310 nan 0.000 0.497 57 G N 1.884 110.608 108.800 -0.128 0.000 2.184 57 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.264 57 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.264 57 G C 0.135 175.032 174.900 -0.006 0.000 0.975 57 G CA 0.099 45.169 45.100 -0.050 0.000 0.642 57 G HN 0.760 nan 8.290 nan 0.000 0.536 58 V N 2.243 122.159 119.914 0.002 0.000 2.455 58 V HA 0.414 4.533 4.120 -0.001 0.000 0.273 58 V C -1.099 175.062 176.094 0.111 0.000 1.045 58 V CA -1.227 61.088 62.300 0.026 0.000 0.976 58 V CB 1.187 33.007 31.823 -0.004 0.000 0.993 58 V HN 0.161 nan 8.190 nan 0.000 0.475 59 P HA 0.139 nan 4.420 nan 0.000 0.274 59 P C 0.556 177.978 177.300 0.202 0.000 1.246 59 P CA -0.426 62.787 63.100 0.188 0.000 0.795 59 P CB 0.491 32.312 31.700 0.201 0.000 1.006 60 D N 1.529 121.987 120.400 0.096 0.000 2.378 60 D HA -0.147 4.492 4.640 -0.001 0.000 0.222 60 D C 1.066 177.375 176.300 0.014 0.000 0.980 60 D CA 0.693 54.727 54.000 0.058 0.000 0.907 60 D CB -0.172 40.640 40.800 0.019 0.000 0.899 60 D HN 0.302 nan 8.370 nan 0.000 0.527 61 R N -0.541 119.944 120.500 -0.025 0.000 2.152 61 R HA -0.016 4.323 4.340 -0.001 0.000 0.232 61 R C 0.206 176.293 176.300 -0.355 0.000 1.117 61 R CA 0.530 56.496 56.100 -0.223 0.000 0.981 61 R CB -0.198 29.880 30.300 -0.370 0.000 0.870 61 R HN 0.186 nan 8.270 nan 0.000 0.451 62 F N 0.154 120.078 119.950 -0.043 0.000 2.405 62 F HA 0.229 4.755 4.527 -0.001 0.000 0.355 62 F C 0.398 176.151 175.800 -0.078 0.000 1.121 62 F CA -0.287 57.673 58.000 -0.067 0.000 1.112 62 F CB 1.647 40.633 39.000 -0.023 0.000 1.126 62 F HN -0.245 nan 8.300 nan 0.000 0.481 63 S N 2.252 117.956 115.700 0.008 0.000 2.538 63 S HA 0.850 5.320 4.470 -0.001 0.000 0.288 63 S C -0.438 174.119 174.600 -0.073 0.000 1.108 63 S CA -0.540 57.645 58.200 -0.025 0.000 0.971 63 S CB 1.366 64.535 63.200 -0.051 0.000 1.041 63 S HN 0.872 nan 8.310 nan 0.000 0.483 64 G N 1.704 110.489 108.800 -0.026 0.000 2.482 64 G HA2 0.697 4.656 3.960 -0.001 0.000 0.317 64 G HA3 0.697 4.656 3.960 -0.001 0.000 0.317 64 G C -0.798 174.145 174.900 0.072 0.000 1.241 64 G CA -0.513 44.593 45.100 0.009 0.000 0.967 64 G HN 1.171 nan 8.290 nan 0.000 0.482 65 S N -0.450 115.327 115.700 0.128 0.000 2.638 65 S HA 0.935 5.404 4.470 -0.001 0.000 0.274 65 S C -0.357 174.351 174.600 0.180 0.000 1.157 65 S CA -0.359 57.907 58.200 0.112 0.000 0.826 65 S CB 2.002 65.222 63.200 0.032 0.000 1.139 65 S HN 1.799 nan 8.310 nan 0.000 0.474 66 G N -0.549 108.289 108.800 0.065 0.000 2.698 66 G HA2 0.633 4.592 3.960 -0.001 0.000 0.293 66 G HA3 0.633 4.592 3.960 -0.001 0.000 0.293 66 G C -1.564 173.194 174.900 -0.235 0.000 1.437 66 G CA -0.495 44.509 45.100 -0.160 0.000 0.852 66 G HN 1.191 nan 8.290 nan 0.000 0.499 67 S N 0.108 115.563 115.700 -0.408 0.000 2.680 67 S HA 0.602 5.072 4.470 -0.001 0.000 0.262 67 S C 0.855 175.276 174.600 -0.298 0.000 1.138 67 S CA 1.020 59.070 58.200 -0.250 0.000 1.072 67 S CB 0.211 63.316 63.200 -0.158 0.000 1.097 67 S HN 2.664 nan 8.310 nan 0.000 0.468 68 G N 4.034 112.707 108.800 -0.212 0.000 2.596 68 G HA2 -0.371 3.589 3.960 -0.001 0.000 0.304 68 G HA3 -0.371 3.589 3.960 -0.001 0.000 0.304 68 G C 0.946 175.722 174.900 -0.207 0.000 1.189 68 G CA 1.269 46.283 45.100 -0.143 0.000 0.986 68 G HN 1.776 nan 8.290 nan 0.000 0.548 69 T N -1.297 113.177 114.554 -0.134 0.000 3.144 69 T HA 0.385 4.734 4.350 -0.001 0.000 0.249 69 T C 0.146 174.774 174.700 -0.120 0.000 1.089 69 T CA 1.090 63.177 62.100 -0.021 0.000 0.989 69 T CB 0.188 69.092 68.868 0.059 0.000 0.992 69 T HN 0.472 nan 8.240 nan 0.000 0.540 70 D N 1.079 121.237 120.400 -0.403 0.000 2.217 70 D HA 0.521 5.160 4.640 -0.001 0.000 0.243 70 D C -1.019 174.906 176.300 -0.625 0.000 1.054 70 D CA -0.307 53.520 54.000 -0.289 0.000 0.838 70 D CB 1.354 42.066 40.800 -0.146 0.000 1.162 70 D HN 0.230 nan 8.370 nan 0.000 0.472 71 F N 0.068 120.105 119.950 0.146 0.000 2.576 71 F HA 0.424 4.953 4.527 0.002 0.000 0.313 71 F C 0.434 176.439 175.800 0.342 0.000 1.078 71 F CA -0.610 57.532 58.000 0.237 0.000 0.921 71 F CB 2.349 41.505 39.000 0.260 0.000 1.232 71 F HN -0.072 nan 8.300 nan 0.000 0.459 72 T N 3.163 117.971 114.554 0.422 0.000 2.921 72 T HA 0.535 4.884 4.350 -0.001 0.000 0.297 72 T C -1.659 172.948 174.700 -0.155 0.000 1.013 72 T CA -0.479 61.713 62.100 0.153 0.000 0.990 72 T CB 1.797 70.685 68.868 0.033 0.000 1.023 72 T HN 0.433 nan 8.240 nan 0.000 0.447 73 L N 3.078 123.909 121.223 -0.654 0.000 2.296 73 L HA 0.716 5.056 4.340 -0.001 0.000 0.286 73 L C -0.406 176.162 176.870 -0.504 0.000 1.023 73 L CA -0.367 53.904 54.840 -0.948 0.000 0.812 73 L CB 1.033 42.011 42.059 -1.800 0.000 1.223 73 L HN 0.574 nan 8.230 nan 0.000 0.421 74 K N 5.821 126.017 120.400 -0.339 0.000 2.376 74 K HA 0.597 4.916 4.320 -0.001 0.000 0.257 74 K C -1.511 174.922 176.600 -0.277 0.000 0.939 74 K CA -0.521 55.610 56.287 -0.261 0.000 0.809 74 K CB 1.133 33.525 32.500 -0.180 0.000 1.121 74 K HN 0.720 nan 8.250 nan 0.000 0.425 75 I N 3.375 123.749 120.570 -0.327 0.000 2.359 75 I HA 0.183 4.353 4.170 -0.001 0.000 0.284 75 I C -0.353 175.549 176.117 -0.359 0.000 1.018 75 I CA -0.579 60.446 61.300 -0.457 0.000 1.173 75 I CB 1.803 39.518 38.000 -0.475 0.000 1.326 75 I HN 0.513 nan 8.210 nan 0.000 0.462 76 S N 4.988 120.479 115.700 -0.348 0.000 2.646 76 S HA 0.445 4.915 4.470 -0.001 0.000 0.276 76 S C 0.373 174.835 174.600 -0.229 0.000 1.222 76 S CA -0.684 57.375 58.200 -0.235 0.000 1.014 76 S CB 0.951 64.044 63.200 -0.179 0.000 0.991 76 S HN 0.635 nan 8.310 nan 0.000 0.533 77 R N -0.095 120.312 120.500 -0.155 0.000 3.251 77 R HA -0.133 4.207 4.340 -0.001 0.000 0.249 77 R C -0.690 175.532 176.300 -0.130 0.000 0.949 77 R CA -0.129 55.898 56.100 -0.122 0.000 0.645 77 R CB -2.191 28.046 30.300 -0.105 0.000 1.065 77 R HN 0.363 nan 8.270 nan 0.000 0.452 78 V N 1.695 121.531 119.914 -0.130 0.000 2.694 78 V HA -0.089 4.030 4.120 -0.001 0.000 0.306 78 V C 1.204 177.263 176.094 -0.057 0.000 1.054 78 V CA 0.950 63.187 62.300 -0.105 0.000 1.161 78 V CB 0.586 32.358 31.823 -0.086 0.000 0.916 78 V HN 0.417 nan 8.190 nan 0.000 0.490 79 E N 3.977 124.162 120.200 -0.025 0.000 2.320 79 E HA 0.734 5.084 4.350 -0.001 0.000 0.264 79 E C 0.812 177.422 176.600 0.017 0.000 0.923 79 E CA -0.361 56.036 56.400 -0.005 0.000 0.796 79 E CB 1.921 31.624 29.700 0.005 0.000 1.262 79 E HN 0.432 nan 8.360 nan 0.000 0.428 80 A N 1.362 124.185 122.820 0.005 0.000 1.903 80 A HA -0.262 4.058 4.320 -0.001 0.000 0.219 80 A C 1.764 179.367 177.584 0.032 0.000 1.191 80 A CA 1.828 53.868 52.037 0.004 0.000 0.638 80 A CB -0.812 18.181 19.000 -0.012 0.000 0.823 80 A HN 0.697 nan 8.150 nan 0.000 0.451 81 E N 0.241 120.469 120.200 0.046 0.000 2.463 81 E HA -0.135 4.214 4.350 -0.001 0.000 0.201 81 E C 0.615 177.283 176.600 0.112 0.000 1.045 81 E CA 0.823 57.263 56.400 0.066 0.000 0.872 81 E CB -0.341 29.398 29.700 0.066 0.000 0.797 81 E HN 0.581 nan 8.360 nan 0.000 0.538 82 D N 0.430 120.917 120.400 0.145 0.000 2.355 82 D HA -0.004 4.636 4.640 -0.001 0.000 0.218 82 D C 1.082 177.548 176.300 0.277 0.000 1.004 82 D CA 0.069 54.224 54.000 0.258 0.000 0.880 82 D CB -0.109 40.833 40.800 0.237 0.000 0.911 82 D HN 0.280 nan 8.370 nan 0.000 0.528 83 L N -1.363 119.959 121.223 0.164 0.000 2.483 83 L HA 0.509 4.849 4.340 -0.001 0.000 0.276 83 L C 0.661 177.603 176.870 0.121 0.000 1.213 83 L CA -0.042 54.891 54.840 0.155 0.000 0.843 83 L CB 0.660 42.766 42.059 0.079 0.000 1.107 83 L HN 0.103 nan 8.230 nan 0.000 0.487 84 G N 1.618 110.500 108.800 0.137 0.000 2.340 84 G HA2 0.207 4.167 3.960 -0.001 0.000 0.282 84 G HA3 0.207 4.167 3.960 -0.001 0.000 0.282 84 G C -1.564 173.397 174.900 0.103 0.000 1.312 84 G CA -0.398 44.735 45.100 0.056 0.000 0.942 84 G HN 0.654 nan 8.290 nan 0.000 0.495 85 V N 0.914 120.860 119.914 0.053 0.000 2.370 85 V HA 0.579 4.698 4.120 -0.001 0.000 0.283 85 V C -0.860 175.316 176.094 0.137 0.000 1.023 85 V CA -0.573 61.833 62.300 0.176 0.000 0.857 85 V CB 0.868 32.808 31.823 0.195 0.000 0.985 85 V HN 0.559 nan 8.190 nan 0.000 0.443 86 Y N 5.734 126.199 120.300 0.275 0.000 2.323 86 Y HA 0.707 5.257 4.550 -0.000 0.000 0.331 86 Y C -0.040 176.133 175.900 0.455 0.000 1.092 86 Y CA -0.817 57.459 58.100 0.292 0.000 1.150 86 Y CB 1.451 40.066 38.460 0.257 0.000 1.200 86 Y HN 0.668 nan 8.280 nan 0.000 0.472 87 F N 0.957 121.208 119.950 0.501 0.000 2.601 87 F HA 0.779 5.306 4.527 -0.001 0.000 0.309 87 F C -0.826 175.165 175.800 0.319 0.000 1.089 87 F CA -1.966 56.262 58.000 0.379 0.000 0.940 87 F CB 0.294 39.429 39.000 0.225 0.000 1.273 87 F HN 0.555 nan 8.300 nan 0.000 0.450 88 C N 1.048 120.451 119.300 0.172 0.000 2.349 88 C HA 0.974 5.434 4.460 -0.001 0.000 0.361 88 C C -0.036 174.973 174.990 0.032 0.000 1.189 88 C CA -0.137 58.652 59.018 -0.381 0.000 2.155 88 C CB 0.755 27.833 27.740 -1.103 0.000 2.336 88 C HN 1.283 nan 8.230 nan 0.000 0.540 89 S N 0.821 116.448 115.700 -0.122 0.000 2.570 89 S HA 0.758 5.228 4.470 -0.001 0.000 0.270 89 S C -1.527 172.885 174.600 -0.313 0.000 1.149 89 S CA -0.544 57.527 58.200 -0.215 0.000 0.837 89 S CB 1.676 64.759 63.200 -0.194 0.000 1.124 89 S HN 1.345 nan 8.310 nan 0.000 0.465 90 Q N -0.273 119.314 119.800 -0.355 0.000 2.372 90 Q HA 0.748 5.088 4.340 -0.001 0.000 0.273 90 Q C -0.359 175.529 176.000 -0.188 0.000 1.078 90 Q CA -0.480 55.139 55.803 -0.306 0.000 0.806 90 Q CB 1.522 30.097 28.738 -0.272 0.000 1.332 90 Q HN 0.868 nan 8.270 nan 0.000 0.435 91 T N -2.327 112.176 114.554 -0.085 0.000 3.339 91 T HA 0.233 4.582 4.350 -0.001 0.000 0.292 91 T C 0.317 174.919 174.700 -0.163 0.000 1.012 91 T CA 0.120 62.172 62.100 -0.080 0.000 0.937 91 T CB 0.072 68.934 68.868 -0.010 0.000 1.164 91 T HN 0.522 nan 8.240 nan 0.000 0.509 92 T N 1.492 115.967 114.554 -0.133 0.000 2.851 92 T HA 0.091 4.440 4.350 -0.001 0.000 0.262 92 T C 0.600 175.070 174.700 -0.383 0.000 1.043 92 T CA 0.936 62.903 62.100 -0.221 0.000 1.140 92 T CB -0.073 68.626 68.868 -0.282 0.000 0.872 92 T HN 0.561 nan 8.240 nan 0.000 0.446 93 H N -0.370 118.675 119.070 -0.041 0.000 2.915 93 H HA 0.452 5.008 4.556 -0.001 0.000 0.298 93 H C 0.048 175.339 175.328 -0.062 0.000 1.516 93 H CA -1.068 54.955 56.048 -0.041 0.000 1.480 93 H CB 0.059 29.803 29.762 -0.029 0.000 1.847 93 H HN -0.135 nan 8.280 nan 0.000 0.806 94 V N 3.403 123.375 119.914 0.097 0.000 2.625 94 V HA -0.081 4.039 4.120 -0.001 0.000 0.305 94 V C -1.768 174.320 176.094 -0.011 0.000 1.055 94 V CA -0.472 61.841 62.300 0.022 0.000 1.209 94 V CB -0.560 31.275 31.823 0.019 0.000 0.877 94 V HN 0.552 nan 8.190 nan 0.000 0.489 98 F N -0.135 119.791 119.950 -0.040 0.000 2.588 98 F HA 0.790 5.317 4.527 -0.001 0.000 0.314 98 F C 1.012 176.796 175.800 -0.026 0.000 1.069 98 F CA -0.534 57.446 58.000 -0.034 0.000 0.931 98 F CB 1.970 40.896 39.000 -0.124 0.000 1.260 98 F HN 1.098 nan 8.300 nan 0.000 0.465 99 G N -0.173 108.750 108.800 0.204 0.000 2.599 99 G HA2 0.411 4.370 3.960 -0.001 0.000 0.264 99 G HA3 0.411 4.370 3.960 -0.001 0.000 0.264 99 G C 0.884 175.871 174.900 0.146 0.000 1.200 99 G CA -0.238 44.948 45.100 0.144 0.000 0.896 99 G HN 0.965 nan 8.290 nan 0.000 0.536 100 G N -1.227 107.644 108.800 0.119 0.000 2.598 100 G HA2 0.462 4.421 3.960 -0.001 0.000 0.215 100 G HA3 0.462 4.421 3.960 -0.001 0.000 0.215 100 G C 1.003 175.974 174.900 0.118 0.000 1.131 100 G CA 0.961 46.111 45.100 0.085 0.000 0.785 100 G HN 1.969 nan 8.290 nan 0.000 0.539 101 G N -1.943 106.990 108.800 0.221 0.000 2.690 101 G HA2 0.173 4.133 3.960 -0.001 0.000 0.686 101 G HA3 0.173 4.133 3.960 -0.001 0.000 0.686 101 G C -0.618 174.446 174.900 0.272 0.000 1.277 101 G CA -0.363 44.918 45.100 0.301 0.000 0.799 101 G HN 0.660 nan 8.290 nan 0.000 0.613 102 T N 1.289 116.040 114.554 0.330 0.000 2.937 102 T HA 0.507 4.857 4.350 -0.001 0.000 0.297 102 T C 0.031 174.906 174.700 0.291 0.000 0.991 102 T CA -0.629 61.636 62.100 0.275 0.000 0.990 102 T CB 1.664 70.698 68.868 0.276 0.000 0.991 102 T HN 0.714 nan 8.240 nan 0.000 0.440 103 K N 4.189 124.719 120.400 0.216 0.000 2.267 103 K HA 0.420 4.740 4.320 -0.001 0.000 0.282 103 K C -0.417 176.306 176.600 0.205 0.000 1.078 103 K CA -0.595 55.818 56.287 0.210 0.000 0.903 103 K CB 0.462 33.054 32.500 0.154 0.000 1.111 103 K HN 0.548 nan 8.250 nan 0.000 0.475 104 L N 4.417 125.799 121.223 0.264 0.000 2.313 104 L HA 0.236 4.575 4.340 -0.001 0.000 0.282 104 L C -0.415 176.561 176.870 0.177 0.000 1.092 104 L CA -0.071 54.894 54.840 0.209 0.000 0.831 104 L CB 0.703 42.923 42.059 0.268 0.000 1.159 104 L HN 0.735 nan 8.230 nan 0.000 0.442 105 E N 5.464 125.753 120.200 0.147 0.000 2.179 105 E HA 0.299 4.649 4.350 -0.001 0.000 0.275 105 E C -1.020 175.658 176.600 0.131 0.000 0.945 105 E CA -0.967 55.531 56.400 0.163 0.000 0.792 105 E CB 1.475 31.302 29.700 0.212 0.000 1.125 105 E HN 0.491 nan 8.360 nan 0.000 0.397 106 I N 4.137 124.768 120.570 0.102 0.000 2.337 106 I HA 0.118 4.287 4.170 -0.001 0.000 0.291 106 I C 0.206 176.319 176.117 -0.007 0.000 1.046 106 I CA -0.498 60.818 61.300 0.027 0.000 1.324 106 I CB 0.540 38.523 38.000 -0.029 0.000 1.409 106 I HN 0.429 nan 8.210 nan 0.000 0.494 107 K N 8.565 128.957 120.400 -0.013 0.000 2.250 107 K HA 0.279 4.598 4.320 -0.001 0.000 0.285 107 K C 0.022 176.474 176.600 -0.246 0.000 1.097 107 K CA -0.291 55.969 56.287 -0.046 0.000 0.913 107 K CB 0.292 32.831 32.500 0.065 0.000 1.179 107 K HN 0.673 nan 8.250 nan 0.000 0.462 108 R N 2.283 122.394 120.500 -0.649 0.000 2.893 108 R HA 0.781 5.120 4.340 -0.001 0.000 0.245 108 R C -0.550 175.550 176.300 -0.333 0.000 1.192 108 R CA -1.056 54.769 56.100 -0.459 0.000 1.077 108 R CB 0.531 30.553 30.300 -0.462 0.000 1.253 108 R HN 0.363 nan 8.270 nan 0.000 0.505 109 A N 1.089 123.822 122.820 -0.144 0.000 2.445 109 A HA 0.136 4.456 4.320 -0.001 0.000 0.242 109 A C -0.605 177.032 177.584 0.088 0.000 1.075 109 A CA -0.313 51.719 52.037 -0.007 0.000 0.777 109 A CB -0.158 18.846 19.000 0.006 0.000 1.013 109 A HN 0.714 nan 8.150 nan 0.000 0.493 110 D N 0.280 120.798 120.400 0.196 0.000 2.423 110 D HA 0.449 5.088 4.640 -0.001 0.000 0.238 110 D C 0.141 176.599 176.300 0.264 0.000 1.142 110 D CA 1.487 55.679 54.000 0.320 0.000 0.884 110 D CB 0.845 41.789 40.800 0.241 0.000 1.199 110 D HN 0.783 nan 8.370 nan 0.000 0.438 111 A N 0.627 123.658 122.820 0.351 0.000 2.455 111 A HA 0.685 5.005 4.320 -0.001 0.000 0.300 111 A C -0.660 177.072 177.584 0.247 0.000 1.040 111 A CA -0.687 51.497 52.037 0.246 0.000 0.697 111 A CB 1.492 20.612 19.000 0.200 0.000 1.265 111 A HN 0.545 nan 8.150 nan 0.000 0.407 112 A N 3.635 126.550 122.820 0.159 0.000 2.354 112 A HA 0.763 5.083 4.320 -0.001 0.000 0.269 112 A C -2.201 175.383 177.584 0.000 0.000 1.109 112 A CA -1.385 50.699 52.037 0.079 0.000 0.800 112 A CB -0.161 18.883 19.000 0.073 0.000 1.045 112 A HN 0.620 nan 8.150 nan 0.000 0.489 113 P HA 0.220 nan 4.420 nan 0.000 0.277 113 P C -0.532 176.702 177.300 -0.109 0.000 1.240 113 P CA 0.007 63.031 63.100 -0.127 0.000 0.798 113 P CB 0.883 32.317 31.700 -0.444 0.000 0.979 114 T N 1.621 116.122 114.554 -0.088 0.000 2.749 114 T HA 0.318 4.668 4.350 -0.001 0.000 0.287 114 T C 0.062 174.687 174.700 -0.125 0.000 0.970 114 T CA -0.327 61.729 62.100 -0.074 0.000 0.980 114 T CB 0.527 69.381 68.868 -0.024 0.000 0.924 114 T HN 0.098 nan 8.240 nan 0.000 0.456 115 V N 3.430 123.275 119.914 -0.115 0.000 2.472 115 V HA 0.620 4.740 4.120 -0.001 0.000 0.290 115 V C 0.090 176.128 176.094 -0.094 0.000 1.037 115 V CA -0.611 61.609 62.300 -0.133 0.000 0.908 115 V CB 1.808 33.535 31.823 -0.159 0.000 0.985 115 V HN 0.932 nan 8.190 nan 0.000 0.454 116 S N 4.367 120.016 115.700 -0.085 0.000 2.536 116 S HA 0.709 5.179 4.470 -0.001 0.000 0.287 116 S C -0.743 173.657 174.600 -0.333 0.000 1.101 116 S CA -0.431 57.648 58.200 -0.202 0.000 0.950 116 S CB 1.978 65.085 63.200 -0.154 0.000 1.056 116 S HN 0.684 nan 8.310 nan 0.000 0.481 117 I N 2.449 122.755 120.570 -0.440 0.000 2.569 117 I HA 0.645 4.814 4.170 -0.001 0.000 0.296 117 I C -1.957 173.875 176.117 -0.476 0.000 1.028 117 I CA -1.051 60.097 61.300 -0.254 0.000 1.082 117 I CB 1.023 39.065 38.000 0.070 0.000 1.264 117 I HN 0.548 nan 8.210 nan 0.000 0.429 118 F N 7.864 127.902 119.950 0.147 0.000 2.507 118 F HA 0.531 5.058 4.527 -0.001 0.000 0.328 118 F C -2.184 173.563 175.800 -0.089 0.000 1.136 118 F CA -2.227 55.765 58.000 -0.012 0.000 0.930 118 F CB 1.367 40.358 39.000 -0.013 0.000 1.166 118 F HN 0.239 nan 8.300 nan 0.000 0.436 119 P HA 0.238 nan 4.420 nan 0.000 0.274 119 P C -2.728 174.454 177.300 -0.197 0.000 1.246 119 P CA -1.477 61.366 63.100 -0.429 0.000 0.795 119 P CB 0.427 31.580 31.700 -0.912 0.000 1.006 120 P HA 0.094 nan 4.420 nan 0.000 0.272 120 P C 0.066 177.245 177.300 -0.202 0.000 1.223 120 P CA 0.104 63.026 63.100 -0.297 0.000 0.784 120 P CB 0.280 31.645 31.700 -0.559 0.000 0.923 121 S N 0.497 116.106 115.700 -0.151 0.000 2.562 121 S HA 0.154 4.623 4.470 -0.001 0.000 0.275 121 S C 1.476 176.024 174.600 -0.087 0.000 1.281 121 S CA 0.027 58.164 58.200 -0.105 0.000 1.045 121 S CB 0.072 63.215 63.200 -0.095 0.000 0.962 121 S HN 0.472 nan 8.310 nan 0.000 0.503 122 S N 3.187 118.855 115.700 -0.053 0.000 2.440 122 S HA -0.129 4.341 4.470 -0.001 0.000 0.238 122 S C 1.236 175.814 174.600 -0.036 0.000 1.010 122 S CA 1.241 59.423 58.200 -0.030 0.000 0.972 122 S CB -0.628 62.565 63.200 -0.011 0.000 0.774 122 S HN 0.867 nan 8.310 nan 0.000 0.501 123 E N 0.872 121.044 120.200 -0.046 0.000 2.333 123 E HA -0.164 4.185 4.350 -0.001 0.000 0.198 123 E C 2.123 178.695 176.600 -0.048 0.000 1.007 123 E CA 1.011 57.384 56.400 -0.044 0.000 0.845 123 E CB -0.132 29.539 29.700 -0.048 0.000 0.766 123 E HN 0.799 nan 8.360 nan 0.000 0.507 124 Q N 0.421 120.184 119.800 -0.062 0.000 2.402 124 Q HA -0.004 4.335 4.340 -0.001 0.000 0.206 124 Q C 1.950 177.918 176.000 -0.053 0.000 0.919 124 Q CA 0.022 55.786 55.803 -0.065 0.000 0.923 124 Q CB 0.273 28.956 28.738 -0.092 0.000 1.048 124 Q HN 0.284 nan 8.270 nan 0.000 0.515 125 L N 0.849 122.045 121.223 -0.044 0.000 2.079 125 L HA -0.174 4.166 4.340 -0.001 0.000 0.210 125 L C 2.521 179.384 176.870 -0.012 0.000 1.081 125 L CA 1.833 56.660 54.840 -0.022 0.000 0.752 125 L CB -1.078 40.981 42.059 -0.000 0.000 0.896 125 L HN 0.395 nan 8.230 nan 0.000 0.433 126 T N -3.504 111.042 114.554 -0.014 0.000 3.051 126 T HA -0.106 4.244 4.350 -0.001 0.000 0.269 126 T C 1.883 176.576 174.700 -0.012 0.000 1.127 126 T CA 0.969 63.063 62.100 -0.010 0.000 1.107 126 T CB -0.385 68.477 68.868 -0.010 0.000 0.898 126 T HN 0.472 nan 8.240 nan 0.000 0.517 127 S N 0.607 116.296 115.700 -0.019 0.000 2.489 127 S HA 0.354 4.824 4.470 -0.001 0.000 0.228 127 S C 2.061 176.653 174.600 -0.014 0.000 0.995 127 S CA 0.577 58.766 58.200 -0.019 0.000 0.934 127 S CB -0.710 62.473 63.200 -0.028 0.000 0.771 127 S HN 1.181 nan 8.310 nan 0.000 0.522 128 G N -0.191 108.602 108.800 -0.011 0.000 2.213 128 G HA2 -0.011 3.949 3.960 -0.001 0.000 0.226 128 G HA3 -0.011 3.949 3.960 -0.001 0.000 0.226 128 G C 0.297 175.195 174.900 -0.004 0.000 0.992 128 G CA -0.194 44.904 45.100 -0.003 0.000 0.632 128 G HN 1.187 nan 8.290 nan 0.000 0.511 129 G N -0.789 107.998 108.800 -0.020 0.000 2.600 129 G HA2 0.899 4.858 3.960 -0.001 0.000 0.303 129 G HA3 0.899 4.858 3.960 -0.001 0.000 0.303 129 G C -0.613 174.244 174.900 -0.071 0.000 1.253 129 G CA -0.011 45.069 45.100 -0.034 0.000 0.974 129 G HN 1.645 nan 8.290 nan 0.000 0.483 130 A N 0.244 122.997 122.820 -0.111 0.000 2.414 130 A HA 0.714 5.033 4.320 -0.001 0.000 0.286 130 A C -0.368 177.056 177.584 -0.267 0.000 1.073 130 A CA -0.465 51.426 52.037 -0.244 0.000 0.727 130 A CB 1.394 20.168 19.000 -0.376 0.000 1.215 130 A HN 0.740 nan 8.150 nan 0.000 0.430 131 S N 1.178 116.733 115.700 -0.242 0.000 2.429 131 S HA 0.534 5.003 4.470 -0.001 0.000 0.302 131 S C -0.082 174.408 174.600 -0.184 0.000 1.115 131 S CA -0.468 57.618 58.200 -0.190 0.000 1.095 131 S CB 1.265 64.395 63.200 -0.116 0.000 0.987 131 S HN 0.617 nan 8.310 nan 0.000 0.474 132 V N 4.213 124.027 119.914 -0.167 0.000 2.394 132 V HA 0.450 4.570 4.120 -0.001 0.000 0.282 132 V C -0.140 176.058 176.094 0.174 0.000 1.031 132 V CA -0.613 61.695 62.300 0.013 0.000 0.881 132 V CB 1.440 33.286 31.823 0.039 0.000 0.982 132 V HN 0.642 nan 8.190 nan 0.000 0.451 133 V N 4.015 124.148 119.914 0.366 0.000 2.495 133 V HA 0.391 4.510 4.120 -0.001 0.000 0.298 133 V C -0.223 176.203 176.094 0.554 0.000 1.031 133 V CA -0.495 62.079 62.300 0.456 0.000 0.871 133 V CB 1.788 33.825 31.823 0.357 0.000 0.988 133 V HN 1.017 nan 8.190 nan 0.000 0.432 134 C N 6.750 126.358 119.300 0.513 0.000 2.301 134 C HA 0.682 5.141 4.460 -0.001 0.000 0.323 134 C C -0.674 174.472 174.990 0.260 0.000 1.265 134 C CA -0.720 58.438 59.018 0.233 0.000 1.503 134 C CB -0.267 27.408 27.740 -0.109 0.000 2.195 134 C HN 0.763 nan 8.230 nan 0.000 0.477 135 F N 7.259 127.249 119.950 0.067 0.000 2.411 135 F HA 0.751 5.278 4.527 -0.001 0.000 0.352 135 F C -1.015 174.787 175.800 0.002 0.000 1.123 135 F CA -1.093 56.958 58.000 0.085 0.000 1.044 135 F CB 0.932 40.074 39.000 0.238 0.000 1.135 135 F HN 0.398 nan 8.300 nan 0.000 0.461 136 L N 6.014 126.935 121.223 -0.503 0.000 2.280 136 L HA 0.397 4.737 4.340 -0.001 0.000 0.287 136 L C -0.536 175.960 176.870 -0.623 0.000 1.023 136 L CA -0.500 54.035 54.840 -0.509 0.000 0.819 136 L CB 1.040 42.784 42.059 -0.525 0.000 1.212 136 L HN 0.585 nan 8.230 nan 0.000 0.420 137 N N 2.417 120.820 118.700 -0.494 0.000 2.321 137 N HA 0.387 5.127 4.740 -0.001 0.000 0.299 137 N C -0.662 174.857 175.510 0.015 0.000 1.048 137 N CA -0.538 52.301 53.050 -0.352 0.000 0.836 137 N CB 0.983 39.238 38.487 -0.386 0.000 1.269 137 N HN 0.545 nan 8.380 nan 0.000 0.486 138 N N 1.175 119.899 118.700 0.041 0.000 2.681 138 N HA -0.222 4.518 4.740 -0.001 0.000 0.259 138 N C -1.378 174.207 175.510 0.125 0.000 1.066 138 N CA 0.578 53.655 53.050 0.044 0.000 0.717 138 N CB -1.362 37.153 38.487 0.046 0.000 0.885 138 N HN 0.418 nan 8.380 nan 0.000 0.547 139 F N -1.210 118.754 119.950 0.023 0.000 2.618 139 F HA 0.868 5.394 4.527 -0.001 0.000 0.332 139 F C -0.520 175.428 175.800 0.248 0.000 1.061 139 F CA -1.381 56.620 58.000 0.001 0.000 0.974 139 F CB 1.174 39.988 39.000 -0.311 0.000 1.310 139 F HN 0.011 nan 8.300 nan 0.000 0.491 140 Y N 0.748 121.252 120.300 0.341 0.000 2.474 140 Y HA 0.506 5.055 4.550 -0.001 0.000 0.326 140 Y C -3.085 173.140 175.900 0.541 0.000 1.160 140 Y CA -2.288 56.042 58.100 0.383 0.000 1.056 140 Y CB 2.226 40.824 38.460 0.230 0.000 1.330 140 Y HN 0.431 nan 8.280 nan 0.000 0.447 141 P HA 0.068 nan 4.420 nan 0.000 0.280 141 P C 0.341 177.539 177.300 -0.170 0.000 1.278 141 P CA -0.143 62.511 63.100 -0.744 0.000 0.787 141 P CB 0.770 32.206 31.700 -0.439 0.000 1.163 142 K N 0.345 120.449 120.400 -0.494 0.000 2.103 142 K HA -0.067 4.252 4.320 -0.001 0.000 0.204 142 K C -0.149 176.508 176.600 0.094 0.000 1.052 142 K CA 1.357 57.328 56.287 -0.528 0.000 0.945 142 K CB -0.608 31.139 32.500 -1.254 0.000 0.722 142 K HN 0.420 nan 8.250 nan 0.000 0.443 143 D N 1.033 121.429 120.400 -0.006 0.000 2.424 143 D HA 0.085 4.725 4.640 -0.001 0.000 0.244 143 D C -0.058 176.413 176.300 0.285 0.000 1.134 143 D CA 0.461 54.520 54.000 0.099 0.000 0.881 143 D CB 0.956 41.740 40.800 -0.027 0.000 1.191 143 D HN 0.210 nan 8.370 nan 0.000 0.445 144 I N 1.503 122.262 120.570 0.316 0.000 2.882 144 I HA 0.166 4.335 4.170 -0.001 0.000 0.298 144 I C -1.698 174.499 176.117 0.133 0.000 1.462 144 I CA -0.693 60.721 61.300 0.189 0.000 1.000 144 I CB 2.170 40.151 38.000 -0.030 0.000 1.340 144 I HN 0.085 nan 8.210 nan 0.000 0.462 145 N N 3.791 122.510 118.700 0.031 0.000 2.321 145 N HA 0.688 5.427 4.740 -0.001 0.000 0.299 145 N C -1.588 173.884 175.510 -0.064 0.000 1.048 145 N CA -0.303 52.756 53.050 0.014 0.000 0.836 145 N CB 2.573 41.069 38.487 0.015 0.000 1.269 145 N HN 0.228 nan 8.380 nan 0.000 0.486 146 V N 1.852 121.731 119.914 -0.058 0.000 2.444 146 V HA 0.401 4.521 4.120 -0.001 0.000 0.294 146 V C -0.206 175.823 176.094 -0.108 0.000 1.022 146 V CA -0.829 61.381 62.300 -0.151 0.000 0.850 146 V CB 1.451 33.169 31.823 -0.176 0.000 0.992 146 V HN 0.520 nan 8.190 nan 0.000 0.426 147 K N 4.101 124.397 120.400 -0.173 0.000 2.235 147 K HA 0.448 4.768 4.320 -0.001 0.000 0.266 147 K C -1.619 174.889 176.600 -0.154 0.000 0.980 147 K CA -0.533 55.707 56.287 -0.079 0.000 0.849 147 K CB 1.188 33.655 32.500 -0.055 0.000 1.098 147 K HN 0.601 nan 8.250 nan 0.000 0.445 148 W N 3.629 124.916 121.300 -0.022 0.000 2.469 148 W HA 0.381 5.040 4.660 -0.001 0.000 0.320 148 W C -0.241 176.242 176.519 -0.060 0.000 1.086 148 W CA -0.550 56.781 57.345 -0.025 0.000 1.211 148 W CB 1.398 30.861 29.460 0.005 0.000 1.298 148 W HN 0.282 nan 8.180 nan 0.000 0.525 149 K N 4.199 124.690 120.400 0.151 0.000 2.426 149 K HA 0.543 4.862 4.320 -0.001 0.000 0.254 149 K C -0.974 175.572 176.600 -0.089 0.000 0.936 149 K CA -0.759 55.531 56.287 0.005 0.000 0.801 149 K CB 1.957 34.429 32.500 -0.047 0.000 1.139 149 K HN 0.353 nan 8.250 nan 0.000 0.424 150 I N 2.986 123.429 120.570 -0.211 0.000 2.355 150 I HA 0.106 4.276 4.170 -0.001 0.000 0.288 150 I C -0.480 175.401 176.117 -0.393 0.000 0.999 150 I CA -0.445 60.570 61.300 -0.476 0.000 1.163 150 I CB 1.414 39.030 38.000 -0.640 0.000 1.316 150 I HN 0.673 nan 8.210 nan 0.000 0.454 151 D N 5.477 125.668 120.400 -0.348 0.000 2.751 151 D HA -0.197 4.442 4.640 -0.001 0.000 0.233 151 D C 1.149 177.369 176.300 -0.134 0.000 1.149 151 D CA 1.678 55.563 54.000 -0.192 0.000 0.682 151 D CB -0.901 39.829 40.800 -0.117 0.000 1.068 151 D HN 1.131 nan 8.370 nan 0.000 0.429 152 G N -1.734 106.987 108.800 -0.132 0.000 2.253 152 G HA2 -0.315 3.645 3.960 -0.001 0.000 0.251 152 G HA3 -0.315 3.645 3.960 -0.001 0.000 0.251 152 G C 0.462 175.315 174.900 -0.080 0.000 0.998 152 G CA 0.490 45.536 45.100 -0.090 0.000 0.621 152 G HN 0.603 nan 8.290 nan 0.000 0.524 153 S N 0.802 116.443 115.700 -0.099 0.000 2.508 153 S HA 0.508 4.977 4.470 -0.001 0.000 0.284 153 S C 0.114 174.674 174.600 -0.066 0.000 1.192 153 S CA -0.464 57.690 58.200 -0.076 0.000 1.070 153 S CB 2.013 65.166 63.200 -0.079 0.000 1.004 153 S HN 0.498 nan 8.310 nan 0.000 0.493 154 E N 1.329 121.510 120.200 -0.033 0.000 2.413 154 E HA 0.115 4.465 4.350 -0.001 0.000 0.263 154 E C -0.162 176.440 176.600 0.003 0.000 1.015 154 E CA -0.105 56.294 56.400 -0.001 0.000 0.916 154 E CB 0.452 30.157 29.700 0.007 0.000 0.947 154 E HN 0.307 nan 8.360 nan 0.000 0.440 155 R N 2.954 123.481 120.500 0.045 0.000 2.500 155 R HA 0.131 4.471 4.340 -0.001 0.000 0.299 155 R C -0.268 176.078 176.300 0.077 0.000 1.038 155 R CA -0.081 56.038 56.100 0.032 0.000 0.903 155 R CB 0.829 31.127 30.300 -0.003 0.000 1.177 155 R HN 0.623 nan 8.270 nan 0.000 0.455 156 Q N 1.647 121.479 119.800 0.053 0.000 2.373 156 Q HA 0.100 4.439 4.340 -0.001 0.000 0.210 156 Q C -0.189 175.835 176.000 0.042 0.000 0.913 156 Q CA 0.474 56.319 55.803 0.069 0.000 0.911 156 Q CB 0.318 29.091 28.738 0.058 0.000 1.040 156 Q HN 0.713 nan 8.270 nan 0.000 0.521 157 N N -0.906 117.803 118.700 0.015 0.000 2.513 157 N HA 0.334 5.073 4.740 -0.001 0.000 0.274 157 N C 0.630 176.123 175.510 -0.029 0.000 1.189 157 N CA 0.500 53.551 53.050 0.002 0.000 0.975 157 N CB 1.002 39.493 38.487 0.005 0.000 1.157 157 N HN 0.099 nan 8.380 nan 0.000 0.465 158 G N -1.049 107.734 108.800 -0.028 0.000 2.141 158 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.242 158 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.242 158 G C -0.423 174.421 174.900 -0.093 0.000 0.982 158 G CA 0.257 45.324 45.100 -0.055 0.000 0.662 158 G HN 0.597 nan 8.290 nan 0.000 0.527 159 V N 1.178 121.056 119.914 -0.060 0.000 2.472 159 V HA 0.714 4.834 4.120 -0.001 0.000 0.290 159 V C 0.526 176.638 176.094 0.030 0.000 1.037 159 V CA -0.635 61.638 62.300 -0.044 0.000 0.908 159 V CB 1.854 33.694 31.823 0.029 0.000 0.985 159 V HN 0.277 nan 8.190 nan 0.000 0.454 160 L N 4.805 126.055 121.223 0.045 0.000 2.349 160 L HA 0.539 4.878 4.340 -0.001 0.000 0.278 160 L C -0.454 176.474 176.870 0.096 0.000 0.996 160 L CA -0.322 54.562 54.840 0.073 0.000 0.825 160 L CB 1.767 43.858 42.059 0.052 0.000 1.243 160 L HN 0.676 nan 8.230 nan 0.000 0.412 161 N N 1.749 120.521 118.700 0.119 0.000 2.392 161 N HA 0.509 5.249 4.740 -0.001 0.000 0.283 161 N C -1.126 174.466 175.510 0.136 0.000 1.003 161 N CA -0.301 52.778 53.050 0.048 0.000 0.892 161 N CB 2.111 40.634 38.487 0.061 0.000 1.193 161 N HN 0.346 nan 8.380 nan 0.000 0.487 162 S N 1.781 117.492 115.700 0.017 0.000 2.540 162 S HA 0.473 4.942 4.470 -0.001 0.000 0.275 162 S C -1.553 173.164 174.600 0.194 0.000 1.123 162 S CA -0.667 57.688 58.200 0.258 0.000 0.907 162 S CB 0.930 64.247 63.200 0.195 0.000 1.081 162 S HN 0.483 nan 8.310 nan 0.000 0.476 163 W N 2.306 123.699 121.300 0.154 0.000 2.576 163 W HA 0.399 5.060 4.660 0.000 0.000 0.360 163 W C 0.638 177.268 176.519 0.184 0.000 1.109 163 W CA -0.856 56.602 57.345 0.189 0.000 1.237 163 W CB 1.694 31.252 29.460 0.162 0.000 1.369 163 W HN 0.778 nan 8.180 nan 0.000 0.609 164 T N -1.503 113.313 114.554 0.436 0.000 2.881 164 T HA 0.204 4.553 4.350 -0.001 0.000 0.278 164 T C -0.078 174.804 174.700 0.304 0.000 0.982 164 T CA -0.706 61.571 62.100 0.296 0.000 0.989 164 T CB 1.419 70.424 68.868 0.228 0.000 1.058 164 T HN 0.161 nan 8.240 nan 0.000 0.529 165 D N 0.628 121.137 120.400 0.181 0.000 2.344 165 D HA 0.128 4.767 4.640 -0.001 0.000 0.244 165 D C 0.298 176.590 176.300 -0.013 0.000 1.134 165 D CA -0.204 53.874 54.000 0.131 0.000 0.930 165 D CB 0.812 41.663 40.800 0.084 0.000 1.175 165 D HN 0.667 nan 8.370 nan 0.000 0.437 166 Q N 1.002 120.695 119.800 -0.178 0.000 2.349 166 Q HA -0.057 4.283 4.340 -0.001 0.000 0.287 166 Q C -0.218 175.652 176.000 -0.217 0.000 1.044 166 Q CA 0.075 55.585 55.803 -0.488 0.000 0.918 166 Q CB 0.660 29.100 28.738 -0.496 0.000 1.242 166 Q HN 0.337 nan 8.270 nan 0.000 0.405 167 D N 2.168 122.442 120.400 -0.210 0.000 2.383 167 D HA 0.003 4.642 4.640 -0.001 0.000 0.252 167 D C -0.116 176.140 176.300 -0.072 0.000 1.166 167 D CA 0.066 54.008 54.000 -0.096 0.000 0.879 167 D CB 1.122 41.879 40.800 -0.071 0.000 1.164 167 D HN 0.622 nan 8.370 nan 0.000 0.462 168 S N 3.391 119.071 115.700 -0.033 0.000 2.507 168 S HA -0.110 4.360 4.470 -0.001 0.000 0.235 168 S C 1.525 176.118 174.600 -0.012 0.000 0.988 168 S CA 0.559 58.751 58.200 -0.014 0.000 0.944 168 S CB 0.294 63.498 63.200 0.005 0.000 0.762 168 S HN 0.561 nan 8.310 nan 0.000 0.526 169 K N 1.332 121.722 120.400 -0.017 0.000 2.161 169 K HA -0.036 4.284 4.320 -0.001 0.000 0.205 169 K C 1.063 177.649 176.600 -0.023 0.000 1.035 169 K CA 1.384 57.663 56.287 -0.012 0.000 0.970 169 K CB 0.082 32.581 32.500 -0.003 0.000 0.866 169 K HN 0.290 nan 8.250 nan 0.000 0.461 170 D N -0.930 119.450 120.400 -0.033 0.000 2.398 170 D HA 0.068 4.708 4.640 -0.001 0.000 0.210 170 D C -0.188 176.069 176.300 -0.073 0.000 1.094 170 D CA 0.126 54.102 54.000 -0.041 0.000 0.839 170 D CB 0.637 41.424 40.800 -0.022 0.000 0.963 170 D HN 0.092 nan 8.370 nan 0.000 0.506 171 S N -0.715 114.929 115.700 -0.093 0.000 3.561 171 S HA -0.174 4.295 4.470 -0.001 0.000 0.318 171 S C 0.528 175.039 174.600 -0.148 0.000 1.181 171 S CA 1.060 59.177 58.200 -0.138 0.000 0.916 171 S CB -2.586 60.522 63.200 -0.153 0.000 0.966 171 S HN 0.844 nan 8.310 nan 0.000 0.550 172 T N -1.465 113.011 114.554 -0.131 0.000 2.923 172 T HA 0.774 5.123 4.350 -0.001 0.000 0.281 172 T C -0.292 174.232 174.700 -0.293 0.000 0.995 172 T CA -0.652 61.399 62.100 -0.082 0.000 0.985 172 T CB 1.091 69.944 68.868 -0.026 0.000 1.114 172 T HN 0.156 nan 8.240 nan 0.000 0.548 173 Y N -0.727 119.376 120.300 -0.328 0.000 2.587 173 Y HA 0.690 5.239 4.550 -0.001 0.000 0.337 173 Y C 0.530 176.018 175.900 -0.687 0.000 1.065 173 Y CA -0.794 57.025 58.100 -0.467 0.000 1.126 173 Y CB 2.561 40.675 38.460 -0.577 0.000 1.279 173 Y HN 0.797 nan 8.280 nan 0.000 0.489 174 S N 1.522 117.176 115.700 -0.076 0.000 2.588 174 S HA 0.827 5.296 4.470 -0.001 0.000 0.275 174 S C -1.351 173.380 174.600 0.217 0.000 1.130 174 S CA -0.830 57.423 58.200 0.088 0.000 0.855 174 S CB 1.994 65.266 63.200 0.120 0.000 1.116 174 S HN 0.574 nan 8.310 nan 0.000 0.472 175 M N -0.042 119.632 119.600 0.125 0.000 2.603 175 M HA 0.763 5.243 4.480 -0.001 0.000 0.275 175 M C -1.286 175.022 176.300 0.013 0.000 1.226 175 M CA -0.615 54.622 55.300 -0.104 0.000 0.870 175 M CB 1.510 33.604 32.600 -0.844 0.000 1.716 175 M HN 0.453 nan 8.290 nan 0.000 0.482 176 S N 0.283 116.005 115.700 0.036 0.000 2.513 176 S HA 0.863 5.332 4.470 -0.001 0.000 0.299 176 S C -0.877 173.754 174.600 0.051 0.000 1.087 176 S CA -0.548 57.753 58.200 0.168 0.000 1.012 176 S CB 1.748 65.096 63.200 0.247 0.000 1.044 176 S HN 1.059 nan 8.310 nan 0.000 0.485 177 S N 1.758 117.550 115.700 0.153 0.000 2.530 177 S HA 0.603 5.072 4.470 -0.001 0.000 0.322 177 S C -0.844 173.994 174.600 0.397 0.000 1.085 177 S CA -0.431 57.919 58.200 0.251 0.000 1.096 177 S CB 0.454 63.849 63.200 0.324 0.000 0.988 177 S HN 0.780 nan 8.310 nan 0.000 0.466 178 T N 5.813 120.493 114.554 0.210 0.000 2.772 178 T HA 0.385 4.734 4.350 -0.001 0.000 0.288 178 T C -0.715 173.918 174.700 -0.113 0.000 0.994 178 T CA -0.401 61.753 62.100 0.089 0.000 0.951 178 T CB 0.822 69.719 68.868 0.047 0.000 0.933 178 T HN 0.540 nan 8.240 nan 0.000 0.447 179 L N 4.569 125.551 121.223 -0.401 0.000 2.255 179 L HA 0.509 4.849 4.340 -0.001 0.000 0.289 179 L C -0.224 176.448 176.870 -0.330 0.000 1.046 179 L CA 0.174 54.653 54.840 -0.603 0.000 0.816 179 L CB 0.617 41.873 42.059 -1.338 0.000 1.197 179 L HN 0.523 nan 8.230 nan 0.000 0.427 180 T N 6.707 121.142 114.554 -0.199 0.000 2.756 180 T HA 0.588 4.938 4.350 -0.001 0.000 0.290 180 T C -0.069 174.582 174.700 -0.080 0.000 0.985 180 T CA -0.306 61.717 62.100 -0.128 0.000 0.955 180 T CB 0.616 69.433 68.868 -0.086 0.000 0.930 180 T HN 0.438 nan 8.240 nan 0.000 0.451 181 L N 2.219 123.415 121.223 -0.046 0.000 2.286 181 L HA 0.624 4.964 4.340 -0.001 0.000 0.265 181 L C 1.161 178.052 176.870 0.036 0.000 1.012 181 L CA -1.329 53.529 54.840 0.030 0.000 0.818 181 L CB 1.577 43.717 42.059 0.136 0.000 1.337 181 L HN 0.624 nan 8.230 nan 0.000 0.438 182 T N -2.897 111.694 114.554 0.060 0.000 2.813 182 T HA 0.064 4.414 4.350 -0.001 0.000 0.297 182 T C 0.958 175.709 174.700 0.084 0.000 1.036 182 T CA -0.529 61.602 62.100 0.051 0.000 1.044 182 T CB 1.161 70.057 68.868 0.048 0.000 0.993 182 T HN 0.579 nan 8.240 nan 0.000 0.535 183 K N 1.151 121.589 120.400 0.064 0.000 2.032 183 K HA -0.187 4.133 4.320 -0.001 0.000 0.209 183 K C 1.729 178.406 176.600 0.128 0.000 1.048 183 K CA 2.377 58.719 56.287 0.091 0.000 0.927 183 K CB -0.794 31.737 32.500 0.052 0.000 0.712 183 K HN 0.894 nan 8.250 nan 0.000 0.441 184 D N -0.118 120.332 120.400 0.082 0.000 2.144 184 D HA -0.186 4.454 4.640 -0.001 0.000 0.200 184 D C 1.834 178.175 176.300 0.068 0.000 0.978 184 D CA 1.008 55.045 54.000 0.061 0.000 0.833 184 D CB -0.506 40.313 40.800 0.031 0.000 0.961 184 D HN 0.246 nan 8.370 nan 0.000 0.470 185 E N 0.045 120.307 120.200 0.103 0.000 2.085 185 E HA -0.251 4.098 4.350 -0.001 0.000 0.194 185 E C 2.054 178.801 176.600 0.246 0.000 0.994 185 E CA 0.913 57.399 56.400 0.143 0.000 0.801 185 E CB -0.778 29.019 29.700 0.162 0.000 0.743 185 E HN 0.419 nan 8.360 nan 0.000 0.453 186 Y N 1.416 121.805 120.300 0.149 0.000 2.224 186 Y HA -0.093 4.456 4.550 -0.001 0.000 0.289 186 Y C 1.574 177.594 175.900 0.200 0.000 1.146 186 Y CA 2.102 60.324 58.100 0.202 0.000 1.182 186 Y CB -0.059 38.430 38.460 0.049 0.000 0.983 186 Y HN 0.138 nan 8.280 nan 0.000 0.524 187 E N -0.280 119.924 120.200 0.006 0.000 2.427 187 E HA -0.077 4.273 4.350 -0.001 0.000 0.196 187 E C 1.565 178.090 176.600 -0.126 0.000 1.028 187 E CA 0.256 56.600 56.400 -0.093 0.000 0.864 187 E CB -0.059 29.643 29.700 0.004 0.000 0.813 187 E HN 0.463 nan 8.360 nan 0.000 0.514 188 R N 0.626 121.017 120.500 -0.182 0.000 2.356 188 R HA 0.103 4.443 4.340 -0.001 0.000 0.234 188 R C 0.006 175.906 176.300 -0.666 0.000 0.929 188 R CA 0.262 56.137 56.100 -0.375 0.000 1.084 188 R CB 0.228 30.274 30.300 -0.423 0.000 1.105 188 R HN 0.147 nan 8.270 nan 0.000 0.515 189 H N -1.824 117.222 119.070 -0.040 0.000 2.980 189 H HA 0.149 4.705 4.556 -0.001 0.000 0.367 189 H C -0.154 175.147 175.328 -0.044 0.000 1.206 189 H CA -0.738 55.260 56.048 -0.084 0.000 1.126 189 H CB 1.712 31.362 29.762 -0.185 0.000 1.838 189 H HN -0.066 nan 8.280 nan 0.000 0.552 190 N N 0.149 118.874 118.700 0.041 0.000 2.607 190 N HA 0.009 4.748 4.740 -0.001 0.000 0.207 190 N C -0.398 175.128 175.510 0.027 0.000 1.040 190 N CA 0.062 53.144 53.050 0.053 0.000 0.947 190 N CB 0.651 39.149 38.487 0.018 0.000 1.293 190 N HN 0.259 nan 8.380 nan 0.000 0.446 191 S N 0.685 116.297 115.700 -0.147 0.000 2.465 191 S HA 0.287 4.756 4.470 -0.001 0.000 0.279 191 S C -1.378 172.931 174.600 -0.486 0.000 1.201 191 S CA -0.232 57.839 58.200 -0.216 0.000 1.053 191 S CB 0.369 63.473 63.200 -0.160 0.000 0.953 191 S HN 0.230 nan 8.310 nan 0.000 0.488 192 Y N 1.488 121.531 120.300 -0.427 0.000 2.328 192 Y HA 0.421 4.970 4.550 -0.001 0.000 0.333 192 Y C 0.576 176.316 175.900 -0.266 0.000 0.958 192 Y CA -0.609 57.283 58.100 -0.345 0.000 1.167 192 Y CB 1.655 39.794 38.460 -0.536 0.000 1.151 192 Y HN 0.453 nan 8.280 nan 0.000 0.470 193 T N 3.075 117.628 114.554 -0.002 0.000 2.861 193 T HA 0.532 4.881 4.350 -0.001 0.000 0.287 193 T C -0.920 173.682 174.700 -0.164 0.000 1.003 193 T CA -0.699 61.358 62.100 -0.071 0.000 0.977 193 T CB 0.642 69.452 68.868 -0.098 0.000 0.996 193 T HN 0.724 nan 8.240 nan 0.000 0.448 194 C N 1.824 120.896 119.300 -0.380 0.000 2.408 194 C HA 0.815 5.274 4.460 -0.001 0.000 0.321 194 C C -0.461 174.267 174.990 -0.436 0.000 1.245 194 C CA -0.952 57.621 59.018 -0.742 0.000 1.523 194 C CB 0.352 27.355 27.740 -1.228 0.000 2.178 194 C HN 0.918 nan 8.230 nan 0.000 0.488 195 E N 1.752 121.723 120.200 -0.382 0.000 2.185 195 E HA 0.593 4.942 4.350 -0.001 0.000 0.261 195 E C -0.536 175.922 176.600 -0.238 0.000 0.879 195 E CA -0.288 55.966 56.400 -0.245 0.000 0.756 195 E CB 2.038 31.639 29.700 -0.165 0.000 1.152 195 E HN 0.960 nan 8.360 nan 0.000 0.416 196 A N 2.940 125.630 122.820 -0.217 0.000 2.260 196 A HA 0.470 4.789 4.320 -0.001 0.000 0.314 196 A C -0.253 177.249 177.584 -0.137 0.000 1.257 196 A CA -0.459 51.453 52.037 -0.208 0.000 0.871 196 A CB 0.817 19.657 19.000 -0.266 0.000 1.166 196 A HN 0.469 nan 8.150 nan 0.000 0.522 197 T N 2.673 117.168 114.554 -0.098 0.000 2.772 197 T HA 0.491 4.841 4.350 -0.001 0.000 0.288 197 T C -0.715 173.990 174.700 0.009 0.000 0.994 197 T CA 0.079 62.153 62.100 -0.043 0.000 0.951 197 T CB 0.273 69.118 68.868 -0.039 0.000 0.933 197 T HN 0.778 nan 8.240 nan 0.000 0.447 198 H N 1.293 120.305 119.070 -0.096 0.000 2.731 198 H HA 0.436 4.992 4.556 -0.001 0.000 0.368 198 H C 1.158 176.470 175.328 -0.027 0.000 1.168 198 H CA -0.981 55.022 56.048 -0.076 0.000 1.181 198 H CB 1.593 31.292 29.762 -0.106 0.000 1.743 198 H HN 0.456 nan 8.280 nan 0.000 0.547 199 K N 0.538 120.578 120.400 -0.600 0.000 2.160 199 K HA -0.173 4.147 4.320 -0.001 0.000 0.206 199 K C 1.134 177.624 176.600 -0.183 0.000 1.047 199 K CA 2.054 58.120 56.287 -0.367 0.000 0.930 199 K CB -0.277 31.972 32.500 -0.418 0.000 0.720 199 K HN 0.799 nan 8.250 nan 0.000 0.450 200 T N -2.057 112.433 114.554 -0.107 0.000 3.025 200 T HA -0.048 4.301 4.350 -0.001 0.000 0.270 200 T C 0.822 175.552 174.700 0.049 0.000 1.126 200 T CA 0.715 62.861 62.100 0.077 0.000 1.105 200 T CB -0.044 68.978 68.868 0.257 0.000 0.884 200 T HN 0.134 nan 8.240 nan 0.000 0.522 201 S N -0.410 115.304 115.700 0.024 0.000 2.543 201 S HA 0.424 4.893 4.470 -0.001 0.000 0.274 201 S C 0.784 175.381 174.600 -0.005 0.000 1.149 201 S CA -0.084 58.123 58.200 0.012 0.000 0.866 201 S CB 1.338 64.550 63.200 0.019 0.000 1.111 201 S HN 0.366 nan 8.310 nan 0.000 0.457 202 T N 0.203 114.751 114.554 -0.009 0.000 3.055 202 T HA 0.168 4.518 4.350 -0.001 0.000 0.265 202 T C 0.842 175.531 174.700 -0.017 0.000 1.111 202 T CA 0.744 62.835 62.100 -0.015 0.000 1.118 202 T CB -0.456 68.403 68.868 -0.014 0.000 0.909 202 T HN 0.865 nan 8.240 nan 0.000 0.501 203 S N 1.915 117.606 115.700 -0.016 0.000 2.442 203 S HA 0.628 5.098 4.470 -0.001 0.000 0.297 203 S C -3.038 171.545 174.600 -0.029 0.000 1.131 203 S CA -1.602 56.585 58.200 -0.022 0.000 1.092 203 S CB 1.213 64.401 63.200 -0.019 0.000 0.998 203 S HN 0.048 nan 8.310 nan 0.000 0.478 204 P HA 0.307 nan 4.420 nan 0.000 0.272 204 P C -0.747 176.511 177.300 -0.070 0.000 1.223 204 P CA -0.457 62.606 63.100 -0.062 0.000 0.784 204 P CB 0.364 32.020 31.700 -0.074 0.000 0.923 205 I N 1.915 122.431 120.570 -0.090 0.000 2.312 205 I HA 0.175 4.344 4.170 -0.001 0.000 0.291 205 I C -0.179 175.867 176.117 -0.118 0.000 1.031 205 I CA -0.548 60.695 61.300 -0.095 0.000 1.293 205 I CB 0.825 38.760 38.000 -0.110 0.000 1.403 205 I HN -0.028 nan 8.210 nan 0.000 0.484 206 V N 7.298 127.153 119.914 -0.099 0.000 2.483 206 V HA 0.517 4.637 4.120 -0.001 0.000 0.295 206 V C 0.070 176.106 176.094 -0.097 0.000 1.035 206 V CA -0.691 61.543 62.300 -0.109 0.000 0.896 206 V CB 1.775 33.546 31.823 -0.087 0.000 0.986 206 V HN 0.556 nan 8.190 nan 0.000 0.447 207 K N 2.688 123.019 120.400 -0.114 0.000 2.501 207 K HA 0.782 5.102 4.320 -0.001 0.000 0.252 207 K C -0.809 175.760 176.600 -0.052 0.000 0.934 207 K CA -0.348 55.893 56.287 -0.076 0.000 0.797 207 K CB 2.426 34.870 32.500 -0.094 0.000 1.270 207 K HN 0.970 nan 8.250 nan 0.000 0.431 208 S N 0.780 116.489 115.700 0.015 0.000 2.636 208 S HA 0.829 5.299 4.470 -0.001 0.000 0.268 208 S C -1.146 173.550 174.600 0.160 0.000 1.159 208 S CA -0.949 57.268 58.200 0.029 0.000 0.815 208 S CB 1.415 64.585 63.200 -0.051 0.000 1.130 208 S HN 0.507 nan 8.310 nan 0.000 0.471 209 F N -1.017 119.005 119.950 0.120 0.000 2.686 209 F HA 0.723 5.250 4.527 -0.001 0.000 0.311 209 F C -1.605 174.295 175.800 0.166 0.000 1.128 209 F CA -1.071 57.000 58.000 0.119 0.000 0.946 209 F CB 0.894 39.965 39.000 0.118 0.000 1.336 209 F HN 0.703 nan 8.300 nan 0.000 0.457 210 N N 1.584 120.518 118.700 0.389 0.000 2.372 210 N HA 0.474 5.214 4.740 -0.001 0.000 0.291 210 N C -0.756 175.009 175.510 0.426 0.000 1.024 210 N CA -1.065 52.148 53.050 0.272 0.000 0.873 210 N CB 1.992 40.569 38.487 0.151 0.000 1.206 210 N HN 0.446 nan 8.380 nan 0.000 0.486 211 R N 0.000 120.720 120.500 0.366 0.000 2.786 211 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 211 R CA 0.000 56.279 56.100 0.298 0.000 0.921 211 R CB 0.000 30.379 30.300 0.131 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535