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 1uis_1_B DATA FIRST_RESID -1 DATA SEQUENCE IHMNSLIKEN MRMMVVMEGS VNGYQFKCTG EGDGNPYMGT QTMRIKVVEG DATA SEQUENCE GPLPFAFDIL ATSFXXXSKT FIKHTKGIPD FFKQSFPEGF TWERVTRYED DATA SEQUENCE GGVFTVMQDT SLEDGCLVYH AKVTGVNFPS NGAVMQKKTK GWEPNTEMLY DATA SEQUENCE PADGGLRGYS QMALNVDGGG YLSCSFETTY RSKKTVENFK MPGFHFVDHR DATA SEQUENCE LERLEESDKE MFVVQHEHAV AKFCDLP 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 I HA 0.000 nan 4.170 nan 0.000 0.288 -1 I C 0.000 175.645 176.117 -0.786 0.000 1.063 -1 I CA 0.000 60.823 61.300 -0.795 0.000 1.566 -1 I CB 0.000 37.556 38.000 -0.740 0.000 1.214 0 H N 2.411 121.359 119.070 -0.204 0.000 3.701 0 H HA 0.510 5.066 4.556 0.000 0.000 0.241 0 H C 0.857 176.152 175.328 -0.055 0.000 1.585 0 H CA 0.421 56.394 56.048 -0.125 0.000 1.538 0 H CB 0.285 29.994 29.762 -0.088 0.000 0.731 0 H HN 0.217 nan 8.280 nan 0.000 0.768 1 M N -0.239 119.445 119.600 0.140 0.000 2.453 1 M HA 0.295 4.775 4.480 0.000 0.000 0.239 1 M C -0.304 176.025 176.300 0.049 0.000 1.151 1 M CA 0.614 55.954 55.300 0.068 0.000 0.989 1 M CB 0.295 32.923 32.600 0.046 0.000 1.548 1 M HN 0.085 nan 8.290 nan 0.000 0.479 2 N N 0.616 119.350 118.700 0.058 0.000 2.170 2 N HA 0.182 4.922 4.740 0.000 0.000 0.222 2 N C -0.493 175.043 175.510 0.044 0.000 1.218 2 N CA 0.096 53.171 53.050 0.041 0.000 0.889 2 N CB 1.274 39.781 38.487 0.033 0.000 1.083 2 N HN 0.326 nan 8.380 nan 0.000 0.520 3 S N -0.027 115.704 115.700 0.050 0.000 2.608 3 S HA 0.432 4.902 4.470 0.000 0.000 0.291 3 S C 1.464 176.089 174.600 0.042 0.000 1.146 3 S CA -0.560 57.673 58.200 0.054 0.000 1.043 3 S CB 0.979 64.221 63.200 0.070 0.000 1.037 3 S HN 0.083 nan 8.310 nan 0.000 0.520 4 L N 2.200 123.445 121.223 0.036 0.000 2.083 4 L HA 0.042 4.382 4.340 0.000 0.000 0.209 4 L C 0.330 177.157 176.870 -0.071 0.000 1.083 4 L CA 0.782 55.618 54.840 -0.006 0.000 0.752 4 L CB -0.168 41.904 42.059 0.022 0.000 0.899 4 L HN 0.558 nan 8.230 nan 0.000 0.433 5 I N 0.915 121.458 120.570 -0.045 0.000 2.291 5 I HA 0.150 4.320 4.170 0.000 0.000 0.290 5 I C 0.357 176.537 176.117 0.104 0.000 1.050 5 I CA -0.325 60.925 61.300 -0.083 0.000 1.245 5 I CB 0.708 38.616 38.000 -0.154 0.000 1.405 5 I HN -0.050 nan 8.210 nan 0.000 0.478 6 K N 3.643 124.078 120.400 0.059 0.000 2.118 6 K HA 0.126 4.446 4.320 0.000 0.000 0.240 6 K C 1.223 177.949 176.600 0.209 0.000 1.035 6 K CA -0.190 56.163 56.287 0.109 0.000 0.899 6 K CB 0.583 33.116 32.500 0.055 0.000 1.085 6 K HN 0.433 nan 8.250 nan 0.000 0.498 7 E N -0.079 120.206 120.200 0.142 0.000 2.265 7 E HA -0.174 4.176 4.350 0.000 0.000 0.196 7 E C -0.426 176.277 176.600 0.172 0.000 0.996 7 E CA 0.849 57.348 56.400 0.165 0.000 0.832 7 E CB 0.121 29.857 29.700 0.060 0.000 0.756 7 E HN 0.377 nan 8.360 nan 0.000 0.491 8 N N -0.587 118.189 118.700 0.127 0.000 2.310 8 N HA 0.220 4.960 4.740 0.000 0.000 0.292 8 N C -1.452 174.127 175.510 0.115 0.000 1.049 8 N CA -0.490 52.639 53.050 0.132 0.000 0.849 8 N CB 0.970 39.520 38.487 0.105 0.000 1.532 8 N HN -0.175 nan 8.380 nan 0.000 0.479 9 M N 1.815 121.522 119.600 0.178 0.000 2.550 9 M HA 0.513 4.993 4.480 0.000 0.000 0.292 9 M C -0.582 175.868 176.300 0.251 0.000 1.221 9 M CA -0.465 54.929 55.300 0.158 0.000 0.873 9 M CB 2.299 34.925 32.600 0.044 0.000 1.727 9 M HN 0.518 nan 8.290 nan 0.000 0.459 10 R N 1.872 122.461 120.500 0.150 0.000 2.873 10 R HA 0.920 5.260 4.340 0.000 0.000 0.264 10 R C -0.464 175.874 176.300 0.063 0.000 1.026 10 R CA -0.967 55.191 56.100 0.097 0.000 1.002 10 R CB 2.169 32.493 30.300 0.041 0.000 1.174 10 R HN 0.705 nan 8.270 nan 0.000 0.488 11 M N 0.368 119.954 119.600 -0.022 0.000 2.520 11 M HA 0.509 4.989 4.480 0.000 0.000 0.283 11 M C -1.803 174.396 176.300 -0.168 0.000 1.237 11 M CA -0.659 54.537 55.300 -0.173 0.000 0.885 11 M CB 2.320 34.716 32.600 -0.340 0.000 1.727 11 M HN 0.636 nan 8.290 nan 0.000 0.468 12 M N 2.040 121.509 119.600 -0.219 0.000 2.464 12 M HA 0.812 5.292 4.480 0.000 0.000 0.308 12 M C -1.231 175.039 176.300 -0.049 0.000 1.127 12 M CA -1.060 54.191 55.300 -0.081 0.000 0.913 12 M CB 2.873 35.452 32.600 -0.035 0.000 1.689 12 M HN 0.641 nan 8.290 nan 0.000 0.445 13 V N 3.053 123.031 119.914 0.108 0.000 2.888 13 V HA 0.738 4.858 4.120 0.000 0.000 0.309 13 V C -1.762 174.490 176.094 0.263 0.000 1.114 13 V CA -0.519 61.930 62.300 0.249 0.000 0.940 13 V CB 2.584 34.679 31.823 0.452 0.000 1.021 13 V HN 0.644 nan 8.190 nan 0.000 0.426 14 V N 7.384 127.456 119.914 0.263 0.000 2.483 14 V HA 0.557 4.677 4.120 0.000 0.000 0.297 14 V C -0.185 176.050 176.094 0.234 0.000 1.027 14 V CA -0.389 62.059 62.300 0.246 0.000 0.855 14 V CB 1.613 33.553 31.823 0.196 0.000 0.995 14 V HN 0.919 nan 8.190 nan 0.000 0.424 15 M N 4.771 124.481 119.600 0.184 0.000 2.321 15 M HA 0.646 5.126 4.480 0.000 0.000 0.315 15 M C -1.099 175.164 176.300 -0.061 0.000 1.052 15 M CA -0.180 55.130 55.300 0.018 0.000 0.936 15 M CB 1.825 34.411 32.600 -0.023 0.000 1.639 15 M HN 0.739 nan 8.290 nan 0.000 0.433 16 E N 2.765 122.836 120.200 -0.216 0.000 2.340 16 E HA 0.869 5.219 4.350 0.000 0.000 0.273 16 E C -0.552 175.766 176.600 -0.470 0.000 0.891 16 E CA -0.912 55.286 56.400 -0.336 0.000 0.757 16 E CB 2.571 32.182 29.700 -0.148 0.000 1.231 16 E HN 0.968 nan 8.360 nan 0.000 0.439 17 G N 0.709 109.139 108.800 -0.618 0.000 2.398 17 G HA2 0.368 4.328 3.960 0.000 0.000 0.251 17 G HA3 0.368 4.328 3.960 0.000 0.000 0.251 17 G C -1.351 173.339 174.900 -0.350 0.000 1.277 17 G CA -0.140 44.700 45.100 -0.434 0.000 0.927 17 G HN 0.801 nan 8.290 nan 0.000 0.477 18 S N -1.999 113.686 115.700 -0.026 0.000 2.570 18 S HA 0.785 5.255 4.470 0.000 0.000 0.270 18 S C -1.579 173.187 174.600 0.276 0.000 1.149 18 S CA -0.537 57.810 58.200 0.245 0.000 0.837 18 S CB 1.971 65.243 63.200 0.120 0.000 1.124 18 S HN 1.600 nan 8.310 nan 0.000 0.465 19 V N 2.273 122.335 119.914 0.246 0.000 2.525 19 V HA 0.519 4.639 4.120 0.000 0.000 0.299 19 V C -0.432 175.719 176.094 0.095 0.000 1.034 19 V CA -0.747 61.545 62.300 -0.014 0.000 0.863 19 V CB 0.980 32.325 31.823 -0.796 0.000 0.999 19 V HN 1.055 nan 8.190 nan 0.000 0.423 20 N N 3.733 122.520 118.700 0.145 0.000 2.725 20 N HA -0.211 4.529 4.740 0.000 0.000 0.249 20 N C 1.150 176.757 175.510 0.162 0.000 1.103 20 N CA 2.010 55.154 53.050 0.156 0.000 0.707 20 N CB -1.039 37.536 38.487 0.148 0.000 1.043 20 N HN 1.568 nan 8.380 nan 0.000 0.553 21 G N -2.055 106.838 108.800 0.156 0.000 2.176 21 G HA2 -0.381 3.579 3.960 0.000 0.000 0.253 21 G HA3 -0.381 3.579 3.960 0.000 0.000 0.253 21 G C -0.108 174.909 174.900 0.195 0.000 0.979 21 G CA 0.349 45.535 45.100 0.143 0.000 0.641 21 G HN 0.575 nan 8.290 nan 0.000 0.530 22 Y N 3.353 123.745 120.300 0.153 0.000 2.404 22 Y HA 0.536 5.086 4.550 0.000 0.000 0.344 22 Y C 0.731 176.814 175.900 0.305 0.000 0.995 22 Y CA -0.734 57.493 58.100 0.212 0.000 1.201 22 Y CB 0.613 39.228 38.460 0.259 0.000 1.151 22 Y HN 0.259 nan 8.280 nan 0.000 0.517 23 Q N 6.810 126.545 119.800 -0.108 0.000 2.340 23 Q HA 0.315 4.655 4.340 0.000 0.000 0.249 23 Q C -0.923 175.151 176.000 0.123 0.000 0.957 23 Q CA -0.057 55.737 55.803 -0.015 0.000 0.882 23 Q CB 1.615 30.285 28.738 -0.114 0.000 1.235 23 Q HN 0.737 nan 8.270 nan 0.000 0.439 24 F N -1.899 118.092 119.950 0.068 0.000 2.773 24 F HA 0.695 5.222 4.527 0.000 0.000 0.314 24 F C -1.530 174.354 175.800 0.140 0.000 1.160 24 F CA -1.217 56.871 58.000 0.148 0.000 0.920 24 F CB 1.764 40.961 39.000 0.327 0.000 1.323 24 F HN 0.375 nan 8.300 nan 0.000 0.457 25 K N 1.458 122.015 120.400 0.261 0.000 2.523 25 K HA 0.760 5.080 4.320 0.000 0.000 0.257 25 K C -2.235 174.577 176.600 0.354 0.000 0.932 25 K CA -0.394 55.979 56.287 0.144 0.000 0.812 25 K CB 2.235 34.781 32.500 0.078 0.000 1.326 25 K HN 0.998 nan 8.250 nan 0.000 0.433 26 C N 1.480 120.998 119.300 0.364 0.000 2.802 26 C HA 0.748 5.208 4.460 0.000 0.000 0.307 26 C C -0.693 174.520 174.990 0.370 0.000 1.222 26 C CA -0.548 58.739 59.018 0.448 0.000 1.580 26 C CB 1.645 29.817 27.740 0.721 0.000 2.119 26 C HN 0.893 nan 8.230 nan 0.000 0.479 27 T N -0.522 114.221 114.554 0.314 0.000 2.909 27 T HA 0.891 5.241 4.350 0.000 0.000 0.299 27 T C -0.521 174.309 174.700 0.217 0.000 1.073 27 T CA -0.341 61.908 62.100 0.249 0.000 0.999 27 T CB 1.976 70.944 68.868 0.166 0.000 1.098 27 T HN 1.336 nan 8.240 nan 0.000 0.477 28 G N 0.970 109.888 108.800 0.197 0.000 2.704 28 G HA2 0.678 4.638 3.960 0.000 0.000 0.293 28 G HA3 0.678 4.638 3.960 0.000 0.000 0.293 28 G C -1.837 173.118 174.900 0.092 0.000 1.421 28 G CA -1.075 44.098 45.100 0.123 0.000 0.870 28 G HN 1.037 nan 8.290 nan 0.000 0.492 29 E N -0.623 119.608 120.200 0.051 0.000 2.308 29 E HA 0.766 5.116 4.350 0.000 0.000 0.275 29 E C -0.085 176.519 176.600 0.006 0.000 0.890 29 E CA -0.733 55.682 56.400 0.026 0.000 0.754 29 E CB 1.852 31.570 29.700 0.030 0.000 1.207 29 E HN 1.036 nan 8.360 nan 0.000 0.426 30 G N 0.819 109.608 108.800 -0.019 0.000 2.788 30 G HA2 0.587 4.547 3.960 0.000 0.000 0.293 30 G HA3 0.587 4.547 3.960 0.000 0.000 0.293 30 G C -1.628 173.242 174.900 -0.050 0.000 1.392 30 G CA -0.554 44.521 45.100 -0.042 0.000 0.810 30 G HN 0.626 nan 8.290 nan 0.000 0.508 31 D N -1.507 118.848 120.400 -0.074 0.000 2.655 31 D HA 0.606 5.246 4.640 0.000 0.000 0.229 31 D C -0.364 175.887 176.300 -0.082 0.000 1.229 31 D CA 0.056 54.040 54.000 -0.028 0.000 0.807 31 D CB 2.284 43.100 40.800 0.027 0.000 1.514 31 D HN 0.998 nan 8.370 nan 0.000 0.444 32 G N 0.899 109.741 108.800 0.071 0.000 2.550 32 G HA2 0.271 4.231 3.960 0.000 0.000 0.293 32 G HA3 0.271 4.231 3.960 0.000 0.000 0.293 32 G C -1.671 173.479 174.900 0.416 0.000 1.402 32 G CA -0.661 44.522 45.100 0.138 0.000 0.784 32 G HN 0.405 nan 8.290 nan 0.000 0.482 33 N N 1.126 120.047 118.700 0.369 0.000 2.626 33 N HA 0.311 5.051 4.740 0.000 0.000 0.242 33 N C -2.051 173.606 175.510 0.245 0.000 1.005 33 N CA -1.227 51.986 53.050 0.270 0.000 0.905 33 N CB 2.465 41.063 38.487 0.184 0.000 1.128 33 N HN 0.036 nan 8.380 nan 0.000 0.512 34 P HA -0.153 nan 4.420 nan 0.000 0.216 34 P C 0.729 177.842 177.300 -0.311 0.000 1.154 34 P CA 1.505 64.376 63.100 -0.382 0.000 0.865 34 P CB 0.085 31.317 31.700 -0.781 0.000 0.789 35 Y N -2.997 117.304 120.300 0.002 0.000 2.516 35 Y HA 0.058 4.608 4.550 0.000 0.000 0.291 35 Y C 2.234 178.169 175.900 0.058 0.000 1.131 35 Y CA 0.537 58.651 58.100 0.023 0.000 1.281 35 Y CB -0.565 37.885 38.460 -0.017 0.000 1.013 35 Y HN -0.099 nan 8.280 nan 0.000 0.554 36 M N -0.819 118.890 119.600 0.182 0.000 2.510 36 M HA 0.277 4.757 4.480 0.000 0.000 0.256 36 M C 1.543 177.932 176.300 0.148 0.000 1.132 36 M CA 0.702 56.090 55.300 0.146 0.000 1.105 36 M CB -0.165 32.504 32.600 0.116 0.000 1.375 36 M HN 0.225 nan 8.290 nan 0.000 0.477 37 G N 0.905 109.796 108.800 0.150 0.000 2.160 37 G HA2 -0.225 3.735 3.960 0.000 0.000 0.244 37 G HA3 -0.225 3.735 3.960 0.000 0.000 0.244 37 G C 0.178 175.191 174.900 0.187 0.000 1.022 37 G CA 0.514 45.717 45.100 0.172 0.000 0.741 37 G HN 0.683 nan 8.290 nan 0.000 0.508 38 T N -2.625 112.009 114.554 0.135 0.000 2.893 38 T HA 0.796 5.146 4.350 0.000 0.000 0.291 38 T C -0.658 174.031 174.700 -0.018 0.000 1.028 38 T CA 0.167 62.270 62.100 0.005 0.000 0.995 38 T CB 2.523 71.380 68.868 -0.017 0.000 1.051 38 T HN 1.374 nan 8.240 nan 0.000 0.470 39 Q N 0.376 120.030 119.800 -0.242 0.000 2.527 39 Q HA 0.648 4.988 4.340 0.000 0.000 0.280 39 Q C -1.772 174.082 176.000 -0.243 0.000 0.977 39 Q CA -1.062 54.556 55.803 -0.310 0.000 0.837 39 Q CB 1.727 30.087 28.738 -0.631 0.000 1.454 39 Q HN 0.616 nan 8.270 nan 0.000 0.387 40 T N 2.122 116.617 114.554 -0.099 0.000 2.893 40 T HA 0.704 5.054 4.350 0.000 0.000 0.293 40 T C -1.072 173.600 174.700 -0.047 0.000 1.027 40 T CA -0.661 61.453 62.100 0.023 0.000 0.988 40 T CB 1.508 70.455 68.868 0.132 0.000 1.043 40 T HN 0.649 nan 8.240 nan 0.000 0.461 41 M N 2.351 121.926 119.600 -0.042 0.000 2.378 41 M HA 0.552 5.032 4.480 0.000 0.000 0.289 41 M C -1.639 174.601 176.300 -0.101 0.000 1.136 41 M CA -0.695 54.571 55.300 -0.056 0.000 0.917 41 M CB 2.104 34.682 32.600 -0.036 0.000 1.669 41 M HN 0.502 nan 8.290 nan 0.000 0.461 42 R N 4.407 124.861 120.500 -0.076 0.000 2.294 42 R HA 0.718 5.058 4.340 0.000 0.000 0.319 42 R C -1.226 175.006 176.300 -0.113 0.000 0.984 42 R CA -0.253 55.779 56.100 -0.114 0.000 0.861 42 R CB 1.240 31.581 30.300 0.068 0.000 1.104 42 R HN 0.608 nan 8.270 nan 0.000 0.451 43 I N 2.364 122.780 120.570 -0.258 0.000 2.569 43 I HA 0.408 4.578 4.170 0.000 0.000 0.296 43 I C -0.402 175.676 176.117 -0.064 0.000 1.028 43 I CA -0.918 60.270 61.300 -0.187 0.000 1.082 43 I CB 2.095 39.855 38.000 -0.400 0.000 1.264 43 I HN 0.364 nan 8.210 nan 0.000 0.429 44 K N 4.549 125.006 120.400 0.095 0.000 2.371 44 K HA 0.592 4.912 4.320 0.000 0.000 0.251 44 K C -1.289 175.438 176.600 0.210 0.000 0.934 44 K CA -0.869 55.516 56.287 0.162 0.000 0.798 44 K CB 2.994 35.600 32.500 0.176 0.000 1.204 44 K HN 0.224 nan 8.250 nan 0.000 0.427 45 V N 3.618 123.655 119.914 0.204 0.000 2.339 45 V HA -0.000 4.120 4.120 0.000 0.000 0.261 45 V C 1.162 177.376 176.094 0.199 0.000 1.058 45 V CA -0.270 62.182 62.300 0.255 0.000 0.897 45 V CB 0.635 32.587 31.823 0.215 0.000 1.052 45 V HN 0.763 nan 8.190 nan 0.000 0.480 46 V N 1.484 121.521 119.914 0.205 0.000 3.235 46 V HA 0.310 4.430 4.120 0.000 0.000 0.259 46 V C 0.604 176.780 176.094 0.137 0.000 1.133 46 V CA 0.724 63.113 62.300 0.148 0.000 1.128 46 V CB -0.377 31.523 31.823 0.129 0.000 0.757 46 V HN 0.808 nan 8.190 nan 0.000 0.469 47 E N -0.352 119.955 120.200 0.179 0.000 2.290 47 E HA 0.571 4.921 4.350 0.000 0.000 0.274 47 E C 0.480 177.215 176.600 0.226 0.000 0.889 47 E CA -0.213 56.279 56.400 0.155 0.000 0.760 47 E CB 1.724 31.489 29.700 0.107 0.000 1.206 47 E HN 0.275 nan 8.360 nan 0.000 0.419 48 G N 2.206 111.118 108.800 0.187 0.000 2.199 48 G HA2 -0.252 3.708 3.960 0.000 0.000 0.254 48 G HA3 -0.252 3.708 3.960 0.000 0.000 0.254 48 G C 0.563 175.669 174.900 0.342 0.000 0.982 48 G CA -0.232 45.036 45.100 0.281 0.000 0.632 48 G HN 0.757 nan 8.290 nan 0.000 0.529 49 G N 1.082 110.007 108.800 0.209 0.000 2.483 49 G HA2 0.560 4.520 3.960 0.000 0.000 0.248 49 G HA3 0.560 4.520 3.960 0.000 0.000 0.248 49 G C -1.306 173.644 174.900 0.084 0.000 1.248 49 G CA -0.074 45.096 45.100 0.117 0.000 0.838 49 G HN 0.367 nan 8.290 nan 0.000 0.566 50 P HA 0.198 nan 4.420 nan 0.000 0.282 50 P C 0.088 177.300 177.300 -0.147 0.000 1.262 50 P CA -0.345 62.723 63.100 -0.054 0.000 0.773 50 P CB 1.179 32.839 31.700 -0.067 0.000 0.879 51 L N 5.998 127.060 121.223 -0.268 0.000 2.490 51 L HA 0.064 4.404 4.340 0.000 0.000 0.274 51 L C -0.871 175.608 176.870 -0.652 0.000 1.201 51 L CA -1.204 53.275 54.840 -0.601 0.000 0.869 51 L CB -0.055 41.358 42.059 -1.076 0.000 1.123 51 L HN 0.308 nan 8.230 nan 0.000 0.484 52 P HA 0.031 nan 4.420 nan 0.000 0.255 52 P C -0.692 176.463 177.300 -0.242 0.000 1.357 52 P CA 0.306 63.153 63.100 -0.422 0.000 0.839 52 P CB -0.211 31.216 31.700 -0.454 0.000 1.356 53 F N -2.362 117.417 119.950 -0.286 0.000 2.626 53 F HA 0.790 5.317 4.527 0.000 0.000 0.311 53 F C -0.659 174.995 175.800 -0.244 0.000 1.088 53 F CA -2.402 55.426 58.000 -0.286 0.000 0.949 53 F CB 0.475 39.248 39.000 -0.378 0.000 1.322 53 F HN -0.204 nan 8.300 nan 0.000 0.461 54 A N 1.887 124.699 122.820 -0.014 0.000 2.524 54 A HA 0.185 4.505 4.320 0.000 0.000 0.250 54 A C 0.562 178.177 177.584 0.052 0.000 1.078 54 A CA -0.211 51.803 52.037 -0.038 0.000 0.761 54 A CB -0.646 18.308 19.000 -0.078 0.000 1.012 54 A HN 0.971 nan 8.150 nan 0.000 0.500 55 F N 1.927 121.808 119.950 -0.114 0.000 2.250 55 F HA -0.193 4.334 4.527 0.000 0.000 0.301 55 F C 1.555 177.397 175.800 0.070 0.000 1.077 55 F CA 2.190 60.170 58.000 -0.034 0.000 1.348 55 F CB 0.106 39.064 39.000 -0.069 0.000 1.040 55 F HN 0.715 nan 8.300 nan 0.000 0.509 56 D N 0.862 121.379 120.400 0.195 0.000 2.203 56 D HA -0.244 4.396 4.640 0.000 0.000 0.199 56 D C 2.222 178.707 176.300 0.308 0.000 0.997 56 D CA 1.925 56.051 54.000 0.211 0.000 0.863 56 D CB -0.524 40.220 40.800 -0.095 0.000 0.928 56 D HN 0.599 nan 8.370 nan 0.000 0.458 57 I N -2.369 118.226 120.570 0.040 0.000 3.001 57 I HA -0.088 4.082 4.170 0.000 0.000 0.268 57 I C 1.679 177.522 176.117 -0.455 0.000 1.267 57 I CA 0.779 62.019 61.300 -0.101 0.000 1.472 57 I CB -0.209 37.498 38.000 -0.488 0.000 1.089 57 I HN -0.090 nan 8.210 nan 0.000 0.468 58 L N 0.787 121.811 121.223 -0.333 0.000 2.463 58 L HA 0.318 4.658 4.340 0.000 0.000 0.219 58 L C 2.932 179.796 176.870 -0.010 0.000 1.088 58 L CA 0.549 55.207 54.840 -0.302 0.000 0.849 58 L CB -0.544 41.313 42.059 -0.337 0.000 1.012 58 L HN 0.238 nan 8.230 nan 0.000 0.468 59 A N 1.213 124.115 122.820 0.137 0.000 1.896 59 A HA -0.290 4.030 4.320 0.000 0.000 0.220 59 A C 2.262 179.971 177.584 0.207 0.000 1.206 59 A CA 2.733 54.969 52.037 0.332 0.000 0.647 59 A CB -1.190 18.071 19.000 0.434 0.000 0.828 59 A HN 0.499 nan 8.150 nan 0.000 0.455 60 T N -3.545 110.990 114.554 -0.031 0.000 3.284 60 T HA 0.210 4.560 4.350 0.000 0.000 0.252 60 T C 1.151 175.795 174.700 -0.092 0.000 1.144 60 T CA 1.044 63.044 62.100 -0.167 0.000 1.021 60 T CB 0.089 68.689 68.868 -0.447 0.000 0.984 60 T HN 0.233 nan 8.240 nan 0.000 0.545 61 S N -0.288 115.449 115.700 0.061 0.000 2.512 61 S HA 0.404 4.875 4.470 0.000 0.000 0.216 61 S C 0.131 174.801 174.600 0.116 0.000 1.006 61 S CA -0.661 57.658 58.200 0.198 0.000 0.915 61 S CB -0.002 63.302 63.200 0.173 0.000 0.824 61 S HN 0.499 nan 8.310 nan 0.000 0.497 67 K N 0.607 120.939 120.400 -0.113 0.000 2.442 67 K HA -0.008 4.312 4.320 0.000 0.000 0.198 67 K C 1.577 177.965 176.600 -0.353 0.000 1.044 67 K CA 1.231 57.173 56.287 -0.575 0.000 0.948 67 K CB -0.865 30.625 32.500 -1.684 0.000 0.762 67 K HN 0.551 nan 8.250 nan 0.000 0.472 68 T N 0.695 115.304 114.554 0.092 0.000 2.995 68 T HA -0.007 4.343 4.350 0.000 0.000 0.269 68 T C 0.457 175.005 174.700 -0.253 0.000 1.091 68 T CA 0.548 62.651 62.100 0.004 0.000 1.128 68 T CB -0.179 68.696 68.868 0.010 0.000 0.891 68 T HN 0.077 nan 8.240 nan 0.000 0.492 69 F N 1.860 121.811 119.950 0.003 0.000 2.660 69 F HA 0.462 4.989 4.527 0.000 0.000 0.342 69 F C 0.065 175.842 175.800 -0.039 0.000 1.195 69 F CA -0.815 57.172 58.000 -0.021 0.000 1.300 69 F CB -0.568 38.438 39.000 0.010 0.000 1.616 69 F HN 0.011 nan 8.300 nan 0.000 0.592 70 I N 1.215 121.821 120.570 0.060 0.000 2.447 70 I HA 0.213 4.383 4.170 0.000 0.000 0.287 70 I C -0.110 176.049 176.117 0.069 0.000 1.023 70 I CA -1.039 60.272 61.300 0.019 0.000 1.083 70 I CB 1.976 39.964 38.000 -0.021 0.000 1.245 70 I HN 0.082 nan 8.210 nan 0.000 0.434 71 K N 5.521 125.930 120.400 0.014 0.000 2.379 71 K HA 0.223 4.543 4.320 0.000 0.000 0.284 71 K C -0.960 175.609 176.600 -0.051 0.000 1.044 71 K CA -0.142 56.182 56.287 0.061 0.000 0.974 71 K CB 0.401 32.947 32.500 0.077 0.000 0.962 71 K HN 0.503 nan 8.250 nan 0.000 0.474 72 H N 2.298 121.368 119.070 -0.001 0.000 2.541 72 H HA 0.101 4.657 4.556 0.000 0.000 0.316 72 H C 0.758 176.086 175.328 -0.000 0.000 1.043 72 H CA -0.240 55.793 56.048 -0.026 0.000 1.232 72 H CB 1.707 31.446 29.762 -0.039 0.000 1.406 72 H HN 0.831 nan 8.280 nan 0.000 0.469 73 T N 0.818 115.387 114.554 0.025 0.000 4.128 73 T HA -0.001 4.349 4.350 0.000 0.000 0.196 73 T C 1.219 175.975 174.700 0.094 0.000 0.785 73 T CA 0.120 62.252 62.100 0.055 0.000 2.485 73 T CB 0.231 69.121 68.868 0.036 0.000 1.654 73 T HN 0.278 nan 8.240 nan 0.000 0.306 74 K N 1.431 121.911 120.400 0.133 0.000 2.412 74 K HA 0.354 4.674 4.320 0.000 0.000 0.245 74 K C 1.566 178.271 176.600 0.175 0.000 1.054 74 K CA 0.967 57.363 56.287 0.182 0.000 1.116 74 K CB -0.967 31.709 32.500 0.293 0.000 1.437 74 K HN 0.672 nan 8.250 nan 0.000 0.542 75 G N 0.711 109.661 108.800 0.249 0.000 3.458 75 G HA2 0.340 4.300 3.960 0.000 0.000 0.256 75 G HA3 0.340 4.300 3.960 0.000 0.000 0.256 75 G C -0.582 174.434 174.900 0.193 0.000 0.938 75 G CA -0.208 45.008 45.100 0.193 0.000 1.890 75 G HN 0.202 nan 8.290 nan 0.000 0.639 76 I N 1.602 122.221 120.570 0.080 0.000 2.405 76 I HA 0.217 4.387 4.170 0.000 0.000 0.280 76 I C -2.277 173.827 176.117 -0.021 0.000 1.027 76 I CA -2.105 59.160 61.300 -0.059 0.000 1.161 76 I CB 2.369 40.207 38.000 -0.271 0.000 1.300 76 I HN 0.051 nan 8.210 nan 0.000 0.463 77 P HA -0.046 nan 4.420 nan 0.000 0.265 77 P C -0.527 176.676 177.300 -0.161 0.000 1.193 77 P CA -0.039 63.028 63.100 -0.057 0.000 0.765 77 P CB 0.515 32.218 31.700 0.005 0.000 0.823 78 D N 2.844 123.055 120.400 -0.315 0.000 2.393 78 D HA 0.018 4.658 4.640 0.000 0.000 0.232 78 D C 0.740 176.823 176.300 -0.362 0.000 1.192 78 D CA -0.223 53.425 54.000 -0.587 0.000 0.882 78 D CB -0.042 40.352 40.800 -0.676 0.000 1.038 78 D HN 0.233 nan 8.370 nan 0.000 0.499 79 F N 3.740 123.355 119.950 -0.560 0.000 2.126 79 F HA -0.213 4.314 4.527 0.000 0.000 0.299 79 F C 1.194 176.395 175.800 -0.998 0.000 1.096 79 F CA 1.618 59.133 58.000 -0.810 0.000 1.255 79 F CB -0.047 38.309 39.000 -1.073 0.000 0.997 79 F HN 0.337 nan 8.300 nan 0.000 0.479 80 F N 0.186 119.926 119.950 -0.350 0.000 2.179 80 F HA 0.007 4.534 4.527 0.000 0.000 0.292 80 F C 2.279 177.941 175.800 -0.230 0.000 1.089 80 F CA 0.943 58.620 58.000 -0.539 0.000 1.295 80 F CB -0.820 37.825 39.000 -0.590 0.000 1.041 80 F HN -0.283 nan 8.300 nan 0.000 0.487 81 K N 0.368 120.782 120.400 0.024 0.000 2.097 81 K HA -0.169 4.151 4.320 0.000 0.000 0.205 81 K C 1.920 178.564 176.600 0.074 0.000 1.050 81 K CA 1.288 57.652 56.287 0.128 0.000 0.938 81 K CB -0.349 32.119 32.500 -0.054 0.000 0.718 81 K HN 0.399 nan 8.250 nan 0.000 0.442 82 Q N 0.334 120.039 119.800 -0.158 0.000 2.291 82 Q HA -0.097 4.243 4.340 0.000 0.000 0.205 82 Q C 2.124 177.946 176.000 -0.297 0.000 0.970 82 Q CA 1.412 57.099 55.803 -0.194 0.000 0.876 82 Q CB 0.011 28.594 28.738 -0.259 0.000 0.935 82 Q HN 0.325 nan 8.270 nan 0.000 0.455 83 S N -0.160 115.253 115.700 -0.478 0.000 2.423 83 S HA -0.073 4.397 4.470 0.000 0.000 0.231 83 S C 0.533 174.900 174.600 -0.387 0.000 1.014 83 S CA 0.058 57.920 58.200 -0.564 0.000 0.965 83 S CB -0.258 62.556 63.200 -0.643 0.000 0.785 83 S HN 0.123 nan 8.310 nan 0.000 0.495 84 F N 2.917 122.853 119.950 -0.024 0.000 2.444 84 F HA 0.338 4.865 4.527 0.000 0.000 0.331 84 F C -0.729 175.072 175.800 0.002 0.000 1.167 84 F CA -2.033 55.978 58.000 0.018 0.000 1.262 84 F CB 0.250 39.274 39.000 0.039 0.000 1.196 84 F HN -0.020 nan 8.300 nan 0.000 0.583 85 P HA -0.101 nan 4.420 nan 0.000 0.226 85 P C 0.636 178.030 177.300 0.156 0.000 1.153 85 P CA 1.157 64.402 63.100 0.241 0.000 0.777 85 P CB 0.222 32.007 31.700 0.142 0.000 0.794 86 E N 0.394 120.612 120.200 0.030 0.000 2.085 86 E HA 0.086 4.436 4.350 0.000 0.000 0.194 86 E C 1.463 178.002 176.600 -0.102 0.000 0.994 86 E CA 1.475 57.858 56.400 -0.028 0.000 0.801 86 E CB -0.837 28.833 29.700 -0.050 0.000 0.743 86 E HN 0.372 nan 8.360 nan 0.000 0.453 87 G N -0.722 107.882 108.800 -0.326 0.000 2.587 87 G HA2 -0.008 3.952 3.960 0.000 0.000 0.212 87 G HA3 -0.008 3.952 3.960 0.000 0.000 0.212 87 G C -0.485 174.298 174.900 -0.194 0.000 1.327 87 G CA -0.459 44.339 45.100 -0.504 0.000 0.898 87 G HN 0.429 nan 8.290 nan 0.000 0.551 88 F N -2.596 117.246 119.950 -0.180 0.000 2.817 88 F HA 0.889 5.416 4.527 0.000 0.000 0.317 88 F C -0.063 175.807 175.800 0.117 0.000 1.168 88 F CA -0.211 57.784 58.000 -0.008 0.000 0.911 88 F CB 1.220 40.275 39.000 0.092 0.000 1.337 88 F HN 1.426 nan 8.300 nan 0.000 0.464 89 T N -1.381 113.390 114.554 0.362 0.000 2.901 89 T HA 0.748 5.098 4.350 0.000 0.000 0.293 89 T C -1.673 173.336 174.700 0.516 0.000 1.084 89 T CA -0.601 61.624 62.100 0.208 0.000 1.008 89 T CB 2.376 71.281 68.868 0.061 0.000 1.170 89 T HN 1.397 nan 8.240 nan 0.000 0.509 90 W N 1.343 122.753 121.300 0.184 0.000 3.129 90 W HA 0.684 5.344 4.660 0.000 0.000 0.333 90 W C -1.267 175.207 176.519 -0.075 0.000 1.141 90 W CA -0.961 56.441 57.345 0.094 0.000 1.224 90 W CB 1.072 30.660 29.460 0.214 0.000 1.393 90 W HN 1.049 nan 8.180 nan 0.000 0.499 91 E N 3.185 123.463 120.200 0.131 0.000 2.288 91 E HA 0.811 5.161 4.350 0.000 0.000 0.268 91 E C -1.356 175.289 176.600 0.075 0.000 0.885 91 E CA -1.156 55.234 56.400 -0.016 0.000 0.767 91 E CB 3.535 33.191 29.700 -0.074 0.000 1.220 91 E HN 0.582 nan 8.360 nan 0.000 0.427 92 R N 1.216 121.750 120.500 0.057 0.000 2.663 92 R HA 0.501 4.841 4.340 0.000 0.000 0.267 92 R C -2.274 174.034 176.300 0.013 0.000 1.038 92 R CA -0.802 55.337 56.100 0.066 0.000 0.886 92 R CB 2.538 32.949 30.300 0.185 0.000 1.249 92 R HN 0.451 nan 8.270 nan 0.000 0.463 93 V N 2.524 122.461 119.914 0.038 0.000 2.525 93 V HA 0.549 4.669 4.120 0.000 0.000 0.299 93 V C -1.325 174.844 176.094 0.125 0.000 1.034 93 V CA -0.108 62.220 62.300 0.048 0.000 0.863 93 V CB 2.125 33.964 31.823 0.027 0.000 0.999 93 V HN 0.868 nan 8.190 nan 0.000 0.423 94 T N 6.875 121.519 114.554 0.151 0.000 2.794 94 T HA 0.611 4.961 4.350 0.000 0.000 0.280 94 T C -0.522 174.289 174.700 0.186 0.000 0.987 94 T CA -0.403 61.811 62.100 0.190 0.000 0.993 94 T CB 1.173 70.123 68.868 0.138 0.000 0.939 94 T HN 0.821 nan 8.240 nan 0.000 0.449 95 R N 2.525 123.090 120.500 0.107 0.000 2.439 95 R HA 0.469 4.809 4.340 0.000 0.000 0.310 95 R C -1.719 174.595 176.300 0.024 0.000 0.955 95 R CA -0.547 55.608 56.100 0.091 0.000 0.853 95 R CB 0.217 30.555 30.300 0.064 0.000 1.171 95 R HN 0.520 nan 8.270 nan 0.000 0.449 96 Y N 2.043 122.379 120.300 0.060 0.000 2.301 96 Y HA 0.108 4.658 4.550 0.000 0.000 0.325 96 Y C 1.499 177.429 175.900 0.051 0.000 1.203 96 Y CA -0.011 58.146 58.100 0.096 0.000 1.255 96 Y CB 1.590 40.118 38.460 0.115 0.000 1.232 96 Y HN 0.763 nan 8.280 nan 0.000 0.501 97 E N -0.183 120.130 120.200 0.189 0.000 2.265 97 E HA -0.218 4.132 4.350 0.000 0.000 0.196 97 E C 0.246 176.909 176.600 0.105 0.000 0.996 97 E CA 1.605 58.076 56.400 0.118 0.000 0.832 97 E CB -0.168 29.595 29.700 0.105 0.000 0.756 97 E HN 0.749 nan 8.360 nan 0.000 0.491 98 D N -0.640 119.840 120.400 0.134 0.000 2.358 98 D HA 0.141 4.781 4.640 0.000 0.000 0.224 98 D C 1.244 177.564 176.300 0.033 0.000 1.123 98 D CA 0.379 54.428 54.000 0.080 0.000 0.833 98 D CB 0.641 41.493 40.800 0.087 0.000 0.946 98 D HN 0.346 nan 8.370 nan 0.000 0.505 99 G N -0.781 108.028 108.800 0.016 0.000 2.259 99 G HA2 -0.151 3.809 3.960 0.000 0.000 0.217 99 G HA3 -0.151 3.809 3.960 0.000 0.000 0.217 99 G C 0.716 175.494 174.900 -0.203 0.000 1.001 99 G CA -0.169 44.896 45.100 -0.057 0.000 0.627 99 G HN 0.750 nan 8.290 nan 0.000 0.501 100 G N -0.256 108.313 108.800 -0.385 0.000 2.441 100 G HA2 0.565 4.525 3.960 0.000 0.000 0.243 100 G HA3 0.565 4.525 3.960 0.000 0.000 0.243 100 G C -0.360 174.139 174.900 -0.668 0.000 1.281 100 G CA 0.641 45.010 45.100 -1.219 0.000 0.854 100 G HN 1.127 nan 8.290 nan 0.000 0.560 101 V N 2.191 121.715 119.914 -0.650 0.000 2.686 101 V HA 0.505 4.625 4.120 0.000 0.000 0.306 101 V C -1.203 175.016 176.094 0.209 0.000 1.065 101 V CA -0.692 61.572 62.300 -0.060 0.000 0.894 101 V CB 1.790 33.587 31.823 -0.043 0.000 1.004 101 V HN 0.681 nan 8.190 nan 0.000 0.424 102 F N 3.192 123.263 119.950 0.200 0.000 2.499 102 F HA 0.710 5.237 4.527 0.000 0.000 0.333 102 F C 0.144 175.996 175.800 0.086 0.000 1.138 102 F CA -0.006 58.127 58.000 0.221 0.000 0.945 102 F CB 1.830 41.036 39.000 0.343 0.000 1.181 102 F HN 0.491 nan 8.300 nan 0.000 0.435 103 T N 5.410 119.761 114.554 -0.337 0.000 2.855 103 T HA 0.771 5.121 4.350 0.000 0.000 0.281 103 T C -0.976 173.430 174.700 -0.490 0.000 1.007 103 T CA -0.625 61.301 62.100 -0.289 0.000 1.009 103 T CB 1.841 70.598 68.868 -0.185 0.000 0.983 103 T HN 0.330 nan 8.240 nan 0.000 0.455 104 V N 3.327 123.037 119.914 -0.340 0.000 2.925 104 V HA 0.656 4.776 4.120 0.000 0.000 0.311 104 V C -0.785 175.041 176.094 -0.446 0.000 1.104 104 V CA -0.914 61.127 62.300 -0.433 0.000 0.954 104 V CB 2.316 33.907 31.823 -0.386 0.000 1.022 104 V HN 0.789 nan 8.190 nan 0.000 0.427 105 M N 4.506 123.783 119.600 -0.538 0.000 2.151 105 M HA 0.504 4.984 4.480 0.000 0.000 0.290 105 M C -1.522 174.371 176.300 -0.677 0.000 0.965 105 M CA -0.177 54.817 55.300 -0.510 0.000 0.930 105 M CB 1.604 34.004 32.600 -0.333 0.000 1.560 105 M HN 0.903 nan 8.290 nan 0.000 0.438 106 Q N 3.247 122.513 119.800 -0.890 0.000 2.375 106 Q HA 0.413 4.753 4.340 0.000 0.000 0.271 106 Q C -1.944 173.735 176.000 -0.535 0.000 1.074 106 Q CA -0.229 55.036 55.803 -0.895 0.000 0.808 106 Q CB 2.449 30.211 28.738 -1.627 0.000 1.327 106 Q HN 0.825 nan 8.270 nan 0.000 0.441 107 D N 1.865 122.079 120.400 -0.309 0.000 2.375 107 D HA 0.403 5.043 4.640 0.000 0.000 0.247 107 D C -1.282 174.949 176.300 -0.116 0.000 1.061 107 D CA -0.161 53.738 54.000 -0.169 0.000 0.834 107 D CB 1.658 42.422 40.800 -0.059 0.000 1.247 107 D HN 0.387 nan 8.370 nan 0.000 0.489 108 T N 2.063 116.463 114.554 -0.256 0.000 2.786 108 T HA 0.468 4.818 4.350 0.000 0.000 0.283 108 T C -0.334 174.302 174.700 -0.107 0.000 0.992 108 T CA -0.586 61.395 62.100 -0.198 0.000 0.954 108 T CB 1.250 69.638 68.868 -0.800 0.000 0.934 108 T HN 0.434 nan 8.240 nan 0.000 0.440 109 S N 2.657 118.436 115.700 0.133 0.000 2.627 109 S HA 0.817 5.287 4.470 0.000 0.000 0.283 109 S C -1.354 173.415 174.600 0.281 0.000 1.127 109 S CA -1.028 57.279 58.200 0.179 0.000 0.863 109 S CB 1.607 64.861 63.200 0.090 0.000 1.121 109 S HN 0.474 nan 8.310 nan 0.000 0.479 110 L N 1.412 122.810 121.223 0.292 0.000 2.298 110 L HA 0.618 4.958 4.340 0.000 0.000 0.284 110 L C -0.495 176.429 176.870 0.090 0.000 1.013 110 L CA -0.087 54.852 54.840 0.166 0.000 0.824 110 L CB 1.113 43.271 42.059 0.166 0.000 1.221 110 L HN 0.967 nan 8.230 nan 0.000 0.418 111 E N 4.951 125.176 120.200 0.041 0.000 2.235 111 E HA 0.225 4.575 4.350 0.000 0.000 0.252 111 E C -1.064 175.542 176.600 0.010 0.000 0.886 111 E CA -0.356 56.060 56.400 0.027 0.000 0.767 111 E CB 0.665 30.377 29.700 0.020 0.000 1.205 111 E HN 0.727 nan 8.360 nan 0.000 0.421 112 D N 3.885 124.292 120.400 0.012 0.000 2.689 112 D HA -0.204 4.436 4.640 0.000 0.000 0.237 112 D C 0.781 177.079 176.300 -0.003 0.000 1.148 112 D CA 1.425 55.428 54.000 0.006 0.000 0.656 112 D CB -1.316 39.487 40.800 0.005 0.000 1.050 112 D HN 1.007 nan 8.370 nan 0.000 0.426 113 G N -0.916 107.876 108.800 -0.014 0.000 2.189 113 G HA2 -0.377 3.583 3.960 0.000 0.000 0.267 113 G HA3 -0.377 3.583 3.960 0.000 0.000 0.267 113 G C 0.554 175.431 174.900 -0.039 0.000 0.975 113 G CA 0.590 45.671 45.100 -0.031 0.000 0.644 113 G HN 0.843 nan 8.290 nan 0.000 0.537 114 C N 1.409 120.691 119.300 -0.029 0.000 2.351 114 C HA 0.754 5.214 4.460 0.000 0.000 0.326 114 C C 0.906 175.870 174.990 -0.043 0.000 1.272 114 C CA -1.324 57.676 59.018 -0.030 0.000 1.650 114 C CB -0.093 27.635 27.740 -0.019 0.000 2.257 114 C HN 0.416 nan 8.230 nan 0.000 0.505 115 L N 6.189 127.375 121.223 -0.062 0.000 2.367 115 L HA 0.473 4.813 4.340 0.000 0.000 0.275 115 L C -0.183 176.570 176.870 -0.195 0.000 1.129 115 L CA -0.048 54.748 54.840 -0.073 0.000 0.839 115 L CB 0.911 42.959 42.059 -0.018 0.000 1.133 115 L HN 0.416 nan 8.230 nan 0.000 0.453 116 V N 3.395 123.265 119.914 -0.072 0.000 2.487 116 V HA 0.410 4.530 4.120 0.000 0.000 0.298 116 V C -0.849 175.334 176.094 0.147 0.000 1.028 116 V CA -0.715 61.552 62.300 -0.055 0.000 0.860 116 V CB 1.392 33.226 31.823 0.019 0.000 0.991 116 V HN 0.344 nan 8.190 nan 0.000 0.427 117 Y N 2.813 123.179 120.300 0.110 0.000 2.393 117 Y HA 0.703 5.253 4.550 0.000 0.000 0.341 117 Y C -0.134 175.843 175.900 0.129 0.000 0.988 117 Y CA -1.570 56.593 58.100 0.104 0.000 1.078 117 Y CB 1.505 40.056 38.460 0.151 0.000 1.203 117 Y HN 0.752 nan 8.280 nan 0.000 0.453 118 H N 1.445 120.575 119.070 0.100 0.000 2.823 118 H HA 0.802 5.358 4.556 0.000 0.000 0.332 118 H C -1.656 173.597 175.328 -0.125 0.000 0.980 118 H CA -0.943 55.100 56.048 -0.008 0.000 1.286 118 H CB 1.080 30.820 29.762 -0.035 0.000 1.541 118 H HN 0.790 nan 8.280 nan 0.000 0.521 119 A N 5.281 127.863 122.820 -0.397 0.000 2.319 119 A HA 0.533 4.853 4.320 0.000 0.000 0.310 119 A C -0.798 176.448 177.584 -0.564 0.000 1.152 119 A CA -0.919 50.809 52.037 -0.515 0.000 0.783 119 A CB 0.682 19.457 19.000 -0.374 0.000 1.184 119 A HN 0.683 nan 8.150 nan 0.000 0.474 120 K N 1.787 121.837 120.400 -0.582 0.000 2.293 120 K HA 0.530 4.850 4.320 0.000 0.000 0.267 120 K C -0.487 175.859 176.600 -0.423 0.000 1.010 120 K CA -0.499 55.511 56.287 -0.462 0.000 0.875 120 K CB 1.778 34.034 32.500 -0.405 0.000 1.106 120 K HN 0.640 nan 8.250 nan 0.000 0.450 121 V N -0.423 119.258 119.914 -0.389 0.000 2.864 121 V HA 0.702 4.822 4.120 0.000 0.000 0.314 121 V C -0.607 175.253 176.094 -0.389 0.000 1.073 121 V CA -0.444 61.568 62.300 -0.480 0.000 0.956 121 V CB 2.068 33.637 31.823 -0.424 0.000 1.023 121 V HN 0.644 nan 8.190 nan 0.000 0.435 122 T N 2.950 117.208 114.554 -0.493 0.000 3.031 122 T HA 0.702 5.052 4.350 0.000 0.000 0.305 122 T C -0.019 174.583 174.700 -0.162 0.000 0.985 122 T CA -0.019 61.940 62.100 -0.236 0.000 1.008 122 T CB 1.170 69.936 68.868 -0.170 0.000 1.005 122 T HN 1.349 nan 8.240 nan 0.000 0.444 123 G N 1.732 110.592 108.800 0.100 0.000 2.372 123 G HA2 0.718 4.678 3.960 0.000 0.000 0.323 123 G HA3 0.718 4.678 3.960 0.000 0.000 0.323 123 G C -0.415 174.669 174.900 0.307 0.000 1.152 123 G CA -0.772 44.580 45.100 0.419 0.000 0.906 123 G HN 0.908 nan 8.290 nan 0.000 0.460 124 V N -0.040 120.015 119.914 0.235 0.000 3.078 124 V HA 0.653 4.773 4.120 0.000 0.000 0.311 124 V C 0.280 176.360 176.094 -0.022 0.000 1.138 124 V CA -1.185 61.181 62.300 0.110 0.000 1.007 124 V CB 1.885 33.729 31.823 0.035 0.000 1.045 124 V HN 0.739 nan 8.190 nan 0.000 0.432 125 N N -0.510 118.196 118.700 0.010 0.000 2.708 125 N HA -0.209 4.531 4.740 0.000 0.000 0.251 125 N C -0.526 174.920 175.510 -0.106 0.000 1.123 125 N CA 1.271 54.292 53.050 -0.049 0.000 0.739 125 N CB -1.638 36.797 38.487 -0.087 0.000 1.113 125 N HN 0.776 nan 8.380 nan 0.000 0.561 126 F N 1.535 121.477 119.950 -0.013 0.000 2.543 126 F HA 0.181 4.708 4.527 0.000 0.000 0.375 126 F C -1.297 174.488 175.800 -0.025 0.000 1.075 126 F CA -1.452 56.521 58.000 -0.045 0.000 1.225 126 F CB 0.207 39.147 39.000 -0.100 0.000 1.099 126 F HN -0.135 nan 8.300 nan 0.000 0.561 127 P HA -0.012 nan 4.420 nan 0.000 0.262 127 P C 0.401 177.747 177.300 0.077 0.000 1.182 127 P CA 0.413 63.556 63.100 0.072 0.000 0.761 127 P CB 0.675 32.408 31.700 0.054 0.000 0.795 128 S N 1.993 117.727 115.700 0.057 0.000 2.400 128 S HA -0.172 4.298 4.470 0.000 0.000 0.232 128 S C 1.111 175.729 174.600 0.030 0.000 1.025 128 S CA 1.587 59.814 58.200 0.045 0.000 0.993 128 S CB -0.587 62.634 63.200 0.035 0.000 0.808 128 S HN 0.556 nan 8.310 nan 0.000 0.478 129 N N 0.578 119.295 118.700 0.028 0.000 2.273 129 N HA 0.287 5.027 4.740 0.000 0.000 0.231 129 N C 0.156 175.677 175.510 0.018 0.000 1.134 129 N CA -0.082 52.978 53.050 0.017 0.000 0.856 129 N CB 0.711 39.206 38.487 0.013 0.000 1.068 129 N HN 0.299 nan 8.380 nan 0.000 0.510 130 G N -1.057 107.761 108.800 0.030 0.000 2.528 130 G HA2 0.449 4.409 3.960 0.000 0.000 0.289 130 G HA3 0.449 4.409 3.960 0.000 0.000 0.289 130 G C 1.004 175.909 174.900 0.008 0.000 1.192 130 G CA -0.180 44.939 45.100 0.032 0.000 0.921 130 G HN 0.187 nan 8.290 nan 0.000 0.512 131 A N -0.072 122.748 122.820 -0.000 0.000 1.940 131 A HA -0.047 4.273 4.320 0.000 0.000 0.219 131 A C 2.490 180.040 177.584 -0.057 0.000 1.176 131 A CA 2.019 54.037 52.037 -0.031 0.000 0.631 131 A CB -0.541 18.438 19.000 -0.035 0.000 0.814 131 A HN 0.525 nan 8.150 nan 0.000 0.446 132 V N -0.256 119.620 119.914 -0.065 0.000 2.244 132 V HA -0.257 3.863 4.120 0.000 0.000 0.244 132 V C 2.569 178.603 176.094 -0.100 0.000 1.042 132 V CA 2.001 64.220 62.300 -0.136 0.000 1.006 132 V CB -0.605 31.059 31.823 -0.265 0.000 0.641 132 V HN 0.515 nan 8.190 nan 0.000 0.446 133 M N -0.569 118.998 119.600 -0.056 0.000 2.476 133 M HA -0.037 4.443 4.480 0.000 0.000 0.262 133 M C 1.790 178.068 176.300 -0.036 0.000 1.079 133 M CA 1.179 56.462 55.300 -0.028 0.000 1.104 133 M CB -0.930 31.677 32.600 0.011 0.000 1.409 133 M HN 0.352 nan 8.290 nan 0.000 0.467 134 Q N 0.533 120.310 119.800 -0.038 0.000 2.319 134 Q HA 0.122 4.462 4.340 0.000 0.000 0.202 134 Q C -0.026 175.939 176.000 -0.059 0.000 0.896 134 Q CA 0.021 55.798 55.803 -0.043 0.000 0.942 134 Q CB 0.246 28.965 28.738 -0.031 0.000 1.083 134 Q HN 0.461 nan 8.270 nan 0.000 0.510 135 K N 0.828 121.185 120.400 -0.071 0.000 3.148 135 K HA -0.197 4.123 4.320 0.000 0.000 0.267 135 K C -0.181 176.374 176.600 -0.076 0.000 0.996 135 K CA 0.574 56.811 56.287 -0.082 0.000 0.737 135 K CB -1.140 31.305 32.500 -0.092 0.000 1.308 135 K HN 0.176 nan 8.250 nan 0.000 0.470 136 K N 0.730 121.086 120.400 -0.075 0.000 2.699 136 K HA 0.035 4.355 4.320 0.000 0.000 0.210 136 K C 0.419 176.963 176.600 -0.092 0.000 1.076 136 K CA 0.088 56.331 56.287 -0.074 0.000 1.109 136 K CB 0.814 33.277 32.500 -0.061 0.000 0.862 136 K HN 0.397 nan 8.250 nan 0.000 0.470 137 T N -1.827 112.661 114.554 -0.109 0.000 2.943 137 T HA 0.379 4.729 4.350 0.000 0.000 0.284 137 T C 0.251 174.869 174.700 -0.136 0.000 1.015 137 T CA -0.786 61.226 62.100 -0.147 0.000 1.042 137 T CB 1.668 70.419 68.868 -0.196 0.000 1.055 137 T HN -0.006 nan 8.240 nan 0.000 0.500 138 K N 1.040 121.346 120.400 -0.157 0.000 3.165 138 K HA 0.490 4.810 4.320 0.000 0.000 0.206 138 K C 0.286 176.822 176.600 -0.107 0.000 1.123 138 K CA -0.493 55.725 56.287 -0.114 0.000 0.978 138 K CB 0.632 33.075 32.500 -0.096 0.000 0.749 138 K HN 1.236 nan 8.250 nan 0.000 0.454 139 G N 0.931 109.630 108.800 -0.168 0.000 2.730 139 G HA2 -0.229 3.731 3.960 0.000 0.000 0.686 139 G HA3 -0.229 3.731 3.960 0.000 0.000 0.686 139 G C -1.150 173.655 174.900 -0.159 0.000 1.343 139 G CA -1.073 43.957 45.100 -0.117 0.000 0.826 139 G HN 0.208 nan 8.290 nan 0.000 0.582 140 W N 0.648 122.013 121.300 0.109 0.000 2.381 140 W HA 0.624 5.284 4.660 0.000 0.000 0.329 140 W C 0.745 177.332 176.519 0.113 0.000 1.157 140 W CA -0.614 56.802 57.345 0.119 0.000 1.240 140 W CB 0.930 30.454 29.460 0.107 0.000 1.199 140 W HN 0.512 nan 8.180 nan 0.000 0.579 141 E N 2.952 123.390 120.200 0.397 0.000 2.314 141 E HA 0.259 4.609 4.350 0.000 0.000 0.262 141 E C -1.839 174.887 176.600 0.209 0.000 1.093 141 E CA -1.631 54.916 56.400 0.244 0.000 0.908 141 E CB -0.031 29.767 29.700 0.163 0.000 1.091 141 E HN 0.091 nan 8.360 nan 0.000 0.425 142 P HA 0.107 nan 4.420 nan 0.000 0.275 142 P C -0.420 176.919 177.300 0.065 0.000 1.266 142 P CA -0.200 62.961 63.100 0.101 0.000 0.793 142 P CB 0.792 32.534 31.700 0.070 0.000 1.074 143 N N -1.747 116.982 118.700 0.049 0.000 3.020 143 N HA 0.225 4.965 4.740 0.000 0.000 0.248 143 N C -1.730 173.799 175.510 0.031 0.000 1.480 143 N CA -0.575 52.482 53.050 0.011 0.000 0.874 143 N CB 1.227 39.694 38.487 -0.033 0.000 1.433 143 N HN 0.204 nan 8.380 nan 0.000 0.530 144 T N 0.092 114.650 114.554 0.006 0.000 2.847 144 T HA 0.256 4.606 4.350 0.000 0.000 0.291 144 T C -0.600 174.138 174.700 0.064 0.000 0.998 144 T CA -0.525 61.600 62.100 0.041 0.000 0.967 144 T CB 1.306 70.150 68.868 -0.039 0.000 0.954 144 T HN 0.532 nan 8.240 nan 0.000 0.441 145 E N 3.762 124.028 120.200 0.110 0.000 2.331 145 E HA 0.452 4.802 4.350 0.000 0.000 0.272 145 E C -0.696 175.915 176.600 0.019 0.000 1.036 145 E CA -0.556 55.852 56.400 0.013 0.000 0.864 145 E CB 0.901 30.618 29.700 0.028 0.000 1.035 145 E HN 0.538 nan 8.360 nan 0.000 0.408 146 M N 5.428 124.992 119.600 -0.059 0.000 2.227 146 M HA 0.342 4.822 4.480 0.000 0.000 0.335 146 M C -1.954 174.106 176.300 -0.400 0.000 1.053 146 M CA -0.710 54.432 55.300 -0.264 0.000 0.973 146 M CB 0.595 33.186 32.600 -0.015 0.000 1.623 146 M HN 0.473 nan 8.290 nan 0.000 0.434 147 L N 5.964 126.733 121.223 -0.757 0.000 2.371 147 L HA 0.765 5.105 4.340 0.000 0.000 0.262 147 L C -1.291 175.292 176.870 -0.478 0.000 1.006 147 L CA -0.598 53.857 54.840 -0.642 0.000 0.818 147 L CB 2.112 43.754 42.059 -0.695 0.000 1.354 147 L HN 0.717 nan 8.230 nan 0.000 0.415 148 Y N -0.455 119.711 120.300 -0.223 0.000 2.604 148 Y HA 0.697 5.247 4.550 0.000 0.000 0.331 148 Y C -3.117 172.779 175.900 -0.007 0.000 1.158 148 Y CA -2.414 55.671 58.100 -0.025 0.000 1.056 148 Y CB 1.073 39.636 38.460 0.172 0.000 1.330 148 Y HN 0.345 nan 8.280 nan 0.000 0.457 149 P HA 0.443 nan 4.420 nan 0.000 0.268 149 P C -0.715 176.695 177.300 0.184 0.000 1.205 149 P CA 0.517 63.700 63.100 0.137 0.000 0.771 149 P CB 1.474 33.268 31.700 0.157 0.000 0.858 150 A N 2.066 124.930 122.820 0.073 0.000 2.583 150 A HA 0.416 4.736 4.320 0.000 0.000 0.292 150 A C -0.438 177.168 177.584 0.037 0.000 1.045 150 A CA -0.532 51.554 52.037 0.082 0.000 0.672 150 A CB 0.275 19.318 19.000 0.073 0.000 1.283 150 A HN 0.499 nan 8.150 nan 0.000 0.419 151 D N 0.237 120.666 120.400 0.048 0.000 2.737 151 D HA -0.192 4.448 4.640 0.000 0.000 0.233 151 D C 1.191 177.524 176.300 0.055 0.000 1.155 151 D CA 2.999 57.022 54.000 0.038 0.000 0.667 151 D CB -1.260 39.547 40.800 0.011 0.000 1.060 151 D HN 2.325 nan 8.370 nan 0.000 0.427 152 G N -1.766 107.079 108.800 0.074 0.000 2.184 152 G HA2 -0.176 3.784 3.960 0.000 0.000 0.264 152 G HA3 -0.176 3.784 3.960 0.000 0.000 0.264 152 G C 0.668 175.670 174.900 0.169 0.000 0.975 152 G CA 0.799 45.960 45.100 0.101 0.000 0.642 152 G HN 1.014 nan 8.290 nan 0.000 0.536 153 G N -1.324 107.565 108.800 0.148 0.000 3.137 153 G HA2 0.707 4.667 3.960 0.000 0.000 0.196 153 G HA3 0.707 4.667 3.960 0.000 0.000 0.196 153 G C -1.293 173.603 174.900 -0.008 0.000 1.135 153 G CA -0.012 45.211 45.100 0.204 0.000 0.803 153 G HN 1.098 nan 8.290 nan 0.000 0.619 154 L N 0.725 121.757 121.223 -0.318 0.000 2.349 154 L HA 0.712 5.052 4.340 0.000 0.000 0.278 154 L C 0.103 176.819 176.870 -0.257 0.000 0.996 154 L CA -0.782 53.810 54.840 -0.413 0.000 0.825 154 L CB 1.728 43.218 42.059 -0.948 0.000 1.243 154 L HN 0.545 nan 8.230 nan 0.000 0.412 155 R N 3.018 123.315 120.500 -0.338 0.000 2.428 155 R HA 0.793 5.133 4.340 0.000 0.000 0.294 155 R C -0.598 175.391 176.300 -0.518 0.000 1.000 155 R CA -0.344 55.466 56.100 -0.483 0.000 0.960 155 R CB 1.362 31.264 30.300 -0.664 0.000 1.076 155 R HN 0.882 nan 8.270 nan 0.000 0.475 156 G N 2.530 111.036 108.800 -0.489 0.000 2.542 156 G HA2 0.480 4.440 3.960 0.000 0.000 0.311 156 G HA3 0.480 4.440 3.960 0.000 0.000 0.311 156 G C -1.889 172.708 174.900 -0.506 0.000 1.298 156 G CA -0.409 44.483 45.100 -0.348 0.000 0.973 156 G HN 0.518 nan 8.290 nan 0.000 0.487 157 Y N 0.659 120.814 120.300 -0.242 0.000 2.376 157 Y HA 0.611 5.161 4.550 0.000 0.000 0.340 157 Y C 0.407 176.084 175.900 -0.371 0.000 0.965 157 Y CA -0.481 57.465 58.100 -0.257 0.000 1.078 157 Y CB 2.814 41.183 38.460 -0.152 0.000 1.193 157 Y HN 0.534 nan 8.280 nan 0.000 0.452 158 S N 2.577 117.981 115.700 -0.494 0.000 2.569 158 S HA 0.553 5.023 4.470 0.000 0.000 0.280 158 S C -1.279 172.932 174.600 -0.648 0.000 1.111 158 S CA -1.085 56.657 58.200 -0.763 0.000 0.887 158 S CB 2.193 64.449 63.200 -1.574 0.000 1.095 158 S HN 0.567 nan 8.310 nan 0.000 0.476 159 Q N 1.315 120.873 119.800 -0.403 0.000 2.274 159 Q HA 0.594 4.934 4.340 0.000 0.000 0.268 159 Q C -1.448 174.463 176.000 -0.148 0.000 1.015 159 Q CA -0.137 55.533 55.803 -0.222 0.000 0.775 159 Q CB 2.111 30.774 28.738 -0.124 0.000 1.256 159 Q HN 0.595 nan 8.270 nan 0.000 0.442 160 M N 1.126 120.696 119.600 -0.051 0.000 2.619 160 M HA 0.806 5.286 4.480 0.000 0.000 0.297 160 M C -1.238 175.222 176.300 0.266 0.000 1.229 160 M CA -0.909 54.446 55.300 0.091 0.000 0.860 160 M CB 2.439 35.052 32.600 0.022 0.000 1.741 160 M HN 0.633 nan 8.290 nan 0.000 0.462 161 A N 2.127 125.152 122.820 0.343 0.000 2.330 161 A HA 0.777 5.097 4.320 0.000 0.000 0.313 161 A C -1.621 176.201 177.584 0.397 0.000 1.124 161 A CA -0.572 51.648 52.037 0.304 0.000 0.774 161 A CB 1.024 20.056 19.000 0.054 0.000 1.198 161 A HN 0.698 nan 8.150 nan 0.000 0.465 162 L N 2.955 124.294 121.223 0.194 0.000 2.282 162 L HA 0.362 4.702 4.340 0.000 0.000 0.288 162 L C -0.271 176.588 176.870 -0.020 0.000 1.033 162 L CA -0.363 54.338 54.840 -0.230 0.000 0.807 162 L CB 0.855 42.541 42.059 -0.620 0.000 1.209 162 L HN 0.691 nan 8.230 nan 0.000 0.423 163 N N 3.873 122.537 118.700 -0.060 0.000 2.513 163 N HA 0.316 5.056 4.740 0.000 0.000 0.268 163 N C -0.619 174.780 175.510 -0.186 0.000 1.180 163 N CA 0.082 53.050 53.050 -0.138 0.000 0.948 163 N CB 1.544 39.969 38.487 -0.103 0.000 1.083 163 N HN 0.507 nan 8.380 nan 0.000 0.455 164 V N -1.078 118.707 119.914 -0.216 0.000 3.001 164 V HA 0.413 4.533 4.120 0.000 0.000 0.314 164 V C -0.262 175.742 176.094 -0.150 0.000 1.099 164 V CA -1.231 60.976 62.300 -0.155 0.000 0.989 164 V CB 1.859 33.617 31.823 -0.108 0.000 1.040 164 V HN 0.350 nan 8.190 nan 0.000 0.434 165 D N 1.976 122.311 120.400 -0.109 0.000 2.531 165 D HA 0.427 5.067 4.640 0.000 0.000 0.239 165 D C 1.206 177.452 176.300 -0.090 0.000 1.144 165 D CA 2.174 56.119 54.000 -0.091 0.000 0.869 165 D CB 0.827 41.585 40.800 -0.070 0.000 1.160 165 D HN 1.487 nan 8.370 nan 0.000 0.484 166 G N 1.248 109.995 108.800 -0.089 0.000 2.231 166 G HA2 -0.071 3.889 3.960 0.000 0.000 0.206 166 G HA3 -0.071 3.889 3.960 0.000 0.000 0.206 166 G C 0.975 175.815 174.900 -0.100 0.000 0.996 166 G CA 0.188 45.240 45.100 -0.079 0.000 0.645 166 G HN 1.317 nan 8.290 nan 0.000 0.498 167 G N -0.941 107.766 108.800 -0.154 0.000 2.176 167 G HA2 0.253 4.213 3.960 0.000 0.000 0.232 167 G HA3 0.253 4.213 3.960 0.000 0.000 0.232 167 G C 1.381 176.080 174.900 -0.335 0.000 0.986 167 G CA 1.007 45.985 45.100 -0.203 0.000 0.643 167 G HN 2.006 nan 8.290 nan 0.000 0.522 168 G N -1.045 107.571 108.800 -0.308 0.000 2.531 168 G HA2 0.664 4.624 3.960 0.000 0.000 0.281 168 G HA3 0.664 4.624 3.960 0.000 0.000 0.281 168 G C -0.709 173.841 174.900 -0.585 0.000 1.382 168 G CA -0.873 44.041 45.100 -0.310 0.000 1.045 168 G HN 0.428 nan 8.290 nan 0.000 0.533 169 Y N -1.923 118.383 120.300 0.011 0.000 2.524 169 Y HA 0.529 5.079 4.550 0.000 0.000 0.347 169 Y C -0.580 175.340 175.900 0.034 0.000 1.005 169 Y CA -0.851 57.259 58.100 0.016 0.000 1.025 169 Y CB 2.512 40.991 38.460 0.032 0.000 1.275 169 Y HN 0.438 nan 8.280 nan 0.000 0.460 170 L N 3.077 124.423 121.223 0.205 0.000 2.325 170 L HA 0.700 5.040 4.340 0.000 0.000 0.281 170 L C -0.289 176.722 176.870 0.235 0.000 1.004 170 L CA -0.413 54.541 54.840 0.190 0.000 0.823 170 L CB 1.154 43.312 42.059 0.164 0.000 1.236 170 L HN 0.661 nan 8.230 nan 0.000 0.415 171 S N 4.096 119.919 115.700 0.204 0.000 2.687 171 S HA 0.896 5.366 4.470 0.000 0.000 0.283 171 S C -0.070 174.597 174.600 0.112 0.000 1.170 171 S CA -0.176 58.124 58.200 0.166 0.000 1.008 171 S CB 1.396 64.656 63.200 0.100 0.000 1.026 171 S HN 1.135 nan 8.310 nan 0.000 0.541 172 C N -0.335 118.985 119.300 0.032 0.000 3.321 172 C HA 0.972 5.432 4.460 0.000 0.000 0.329 172 C C -0.677 174.278 174.990 -0.058 0.000 1.394 172 C CA -0.242 58.691 59.018 -0.141 0.000 1.291 172 C CB 0.826 28.193 27.740 -0.622 0.000 1.606 172 C HN 1.507 nan 8.230 nan 0.000 0.463 173 S N 0.283 115.961 115.700 -0.037 0.000 2.550 173 S HA 0.929 5.399 4.470 0.000 0.000 0.270 173 S C -1.090 173.563 174.600 0.089 0.000 1.145 173 S CA -0.540 57.624 58.200 -0.060 0.000 0.852 173 S CB 1.416 64.583 63.200 -0.055 0.000 1.119 173 S HN 2.164 nan 8.310 nan 0.000 0.465 174 F N -1.019 118.899 119.950 -0.053 0.000 2.662 174 F HA 0.840 5.367 4.527 0.000 0.000 0.312 174 F C -0.768 175.010 175.800 -0.036 0.000 1.113 174 F CA -0.934 57.039 58.000 -0.045 0.000 0.951 174 F CB 1.386 40.339 39.000 -0.078 0.000 1.344 174 F HN 0.788 nan 8.300 nan 0.000 0.462 175 E N 0.802 121.092 120.200 0.150 0.000 2.210 175 E HA 0.635 4.985 4.350 0.000 0.000 0.266 175 E C -1.587 174.949 176.600 -0.107 0.000 0.883 175 E CA -0.692 55.642 56.400 -0.111 0.000 0.761 175 E CB 2.139 31.758 29.700 -0.136 0.000 1.156 175 E HN 0.807 nan 8.360 nan 0.000 0.412 176 T N 2.371 116.760 114.554 -0.275 0.000 2.887 176 T HA 0.430 4.780 4.350 0.000 0.000 0.288 176 T C -0.820 173.570 174.700 -0.517 0.000 1.021 176 T CA -0.661 61.223 62.100 -0.360 0.000 1.000 176 T CB 1.808 70.358 68.868 -0.531 0.000 1.034 176 T HN 0.321 nan 8.240 nan 0.000 0.467 177 T N 2.798 117.090 114.554 -0.437 0.000 2.815 177 T HA 0.470 4.821 4.350 0.000 0.000 0.289 177 T C -1.215 173.312 174.700 -0.289 0.000 1.000 177 T CA -0.496 61.405 62.100 -0.332 0.000 0.958 177 T CB 0.220 68.990 68.868 -0.163 0.000 0.944 177 T HN 0.405 nan 8.240 nan 0.000 0.442 178 Y N 2.484 122.761 120.300 -0.038 0.000 2.328 178 Y HA 0.554 5.104 4.550 0.000 0.000 0.337 178 Y C 0.947 176.920 175.900 0.123 0.000 1.008 178 Y CA -0.983 57.173 58.100 0.093 0.000 1.129 178 Y CB 0.996 39.394 38.460 -0.104 0.000 1.185 178 Y HN 0.311 nan 8.280 nan 0.000 0.476 179 R N 1.592 122.383 120.500 0.485 0.000 2.480 179 R HA 0.459 4.799 4.340 0.000 0.000 0.306 179 R C -0.573 175.989 176.300 0.437 0.000 0.958 179 R CA -0.771 55.590 56.100 0.436 0.000 0.861 179 R CB 2.058 32.503 30.300 0.243 0.000 1.171 179 R HN 0.613 nan 8.270 nan 0.000 0.445 180 S N 1.278 117.151 115.700 0.288 0.000 2.584 180 S HA 0.140 4.610 4.470 0.000 0.000 0.273 180 S C 0.646 175.252 174.600 0.009 0.000 1.311 180 S CA -0.481 57.665 58.200 -0.091 0.000 1.034 180 S CB 0.766 63.529 63.200 -0.729 0.000 0.939 180 S HN 0.577 nan 8.310 nan 0.000 0.513 181 K N 1.755 122.135 120.400 -0.034 0.000 2.458 181 K HA 0.127 4.447 4.320 0.000 0.000 0.194 181 K C 0.324 176.918 176.600 -0.010 0.000 1.024 181 K CA 0.099 56.383 56.287 -0.006 0.000 1.108 181 K CB 0.173 32.660 32.500 -0.022 0.000 0.846 181 K HN 0.427 nan 8.250 nan 0.000 0.518 182 K N 1.088 121.468 120.400 -0.032 0.000 2.118 182 K HA 0.162 4.482 4.320 0.000 0.000 0.254 182 K C -0.624 176.081 176.600 0.175 0.000 0.961 182 K CA -0.456 55.855 56.287 0.039 0.000 0.876 182 K CB 1.270 33.757 32.500 -0.022 0.000 1.077 182 K HN -0.214 nan 8.250 nan 0.000 0.440 183 T N 2.112 116.749 114.554 0.137 0.000 2.940 183 T HA -0.014 4.336 4.350 0.000 0.000 0.309 183 T C 1.574 176.311 174.700 0.061 0.000 1.056 183 T CA -0.591 61.565 62.100 0.094 0.000 1.137 183 T CB 1.008 69.896 68.868 0.033 0.000 0.976 183 T HN 0.436 nan 8.240 nan 0.000 0.547 184 V N 2.501 122.385 119.914 -0.051 0.000 2.453 184 V HA -0.205 3.915 4.120 0.000 0.000 0.252 184 V C 2.259 178.032 176.094 -0.535 0.000 1.068 184 V CA 2.170 64.250 62.300 -0.367 0.000 1.070 184 V CB -0.954 30.763 31.823 -0.177 0.000 0.664 184 V HN 0.966 nan 8.190 nan 0.000 0.461 185 E N -0.046 120.000 120.200 -0.255 0.000 2.502 185 E HA -0.030 4.320 4.350 0.000 0.000 0.194 185 E C 1.206 177.711 176.600 -0.158 0.000 1.062 185 E CA 0.391 56.670 56.400 -0.201 0.000 0.867 185 E CB -0.455 29.182 29.700 -0.105 0.000 0.888 185 E HN 0.501 nan 8.360 nan 0.000 0.510 186 N N 0.405 119.026 118.700 -0.132 0.000 2.251 186 N HA 0.197 4.937 4.740 0.000 0.000 0.217 186 N C -0.992 174.591 175.510 0.123 0.000 1.124 186 N CA 0.038 53.095 53.050 0.012 0.000 0.843 186 N CB 0.210 38.744 38.487 0.079 0.000 1.024 186 N HN 0.298 nan 8.380 nan 0.000 0.501 187 F N -1.854 118.051 119.950 -0.074 0.000 2.770 187 F HA 0.422 4.949 4.527 0.000 0.000 0.313 187 F C -0.903 174.852 175.800 -0.075 0.000 1.154 187 F CA -1.427 56.515 58.000 -0.096 0.000 0.923 187 F CB 1.043 39.939 39.000 -0.173 0.000 1.301 187 F HN -0.416 nan 8.300 nan 0.000 0.449 188 K N 2.401 122.890 120.400 0.149 0.000 2.276 188 K HA 0.505 4.825 4.320 0.000 0.000 0.285 188 K C -0.817 175.888 176.600 0.175 0.000 1.062 188 K CA -0.742 55.580 56.287 0.058 0.000 0.918 188 K CB 1.114 33.645 32.500 0.053 0.000 1.055 188 K HN 0.815 nan 8.250 nan 0.000 0.477 189 M N 7.792 127.434 119.600 0.070 0.000 2.162 189 M HA 0.260 4.740 4.480 0.000 0.000 0.356 189 M C -2.184 174.203 176.300 0.145 0.000 1.303 189 M CA -1.997 53.417 55.300 0.190 0.000 1.116 189 M CB 0.771 33.431 32.600 0.100 0.000 1.632 189 M HN 0.449 nan 8.290 nan 0.000 0.469 190 P HA 0.330 nan 4.420 nan 0.000 0.274 190 P C -0.345 177.036 177.300 0.135 0.000 1.256 190 P CA -0.353 62.785 63.100 0.065 0.000 0.795 190 P CB 0.572 32.225 31.700 -0.079 0.000 1.038 191 G N -0.339 108.558 108.800 0.161 0.000 2.702 191 G HA2 0.364 4.324 3.960 0.000 0.000 0.254 191 G HA3 0.364 4.324 3.960 0.000 0.000 0.254 191 G C -1.053 174.069 174.900 0.370 0.000 1.380 191 G CA -0.815 44.436 45.100 0.252 0.000 1.042 191 G HN 0.463 nan 8.290 nan 0.000 0.557 192 F N 2.407 122.487 119.950 0.217 0.000 2.578 192 F HA 0.372 4.899 4.527 0.000 0.000 0.376 192 F C 0.744 176.643 175.800 0.165 0.000 1.085 192 F CA 0.327 58.420 58.000 0.154 0.000 1.260 192 F CB 0.276 39.310 39.000 0.057 0.000 1.095 192 F HN 0.687 nan 8.300 nan 0.000 0.573 193 H N 3.531 122.130 119.070 -0.786 0.000 2.902 193 H HA 0.411 4.967 4.556 0.000 0.000 0.297 193 H C -1.989 172.743 175.328 -0.993 0.000 1.406 193 H CA -1.260 54.368 56.048 -0.701 0.000 1.134 193 H CB 0.555 30.027 29.762 -0.484 0.000 1.833 193 H HN 0.498 nan 8.280 nan 0.000 0.527 194 F N -0.560 119.192 119.950 -0.329 0.000 2.598 194 F HA 0.633 5.160 4.527 0.000 0.000 0.327 194 F C -0.262 175.399 175.800 -0.231 0.000 1.057 194 F CA -1.054 56.760 58.000 -0.310 0.000 0.957 194 F CB 2.389 41.292 39.000 -0.162 0.000 1.278 194 F HN 0.299 nan 8.300 nan 0.000 0.484 195 V N 1.253 121.172 119.914 0.008 0.000 2.524 195 V HA 0.280 4.400 4.120 0.000 0.000 0.297 195 V C -1.210 174.804 176.094 -0.132 0.000 1.035 195 V CA -0.881 61.336 62.300 -0.139 0.000 0.867 195 V CB 1.586 33.284 31.823 -0.209 0.000 1.004 195 V HN 0.582 nan 8.190 nan 0.000 0.426 196 D N 3.338 123.617 120.400 -0.202 0.000 2.304 196 D HA 0.410 5.050 4.640 0.000 0.000 0.250 196 D C -0.254 175.879 176.300 -0.279 0.000 1.107 196 D CA 0.146 54.055 54.000 -0.151 0.000 0.885 196 D CB 0.717 41.422 40.800 -0.158 0.000 1.192 196 D HN 0.525 nan 8.370 nan 0.000 0.436 197 H N 1.516 120.530 119.070 -0.093 0.000 2.637 197 H HA 0.464 5.020 4.556 0.000 0.000 0.363 197 H C -0.325 174.981 175.328 -0.036 0.000 1.131 197 H CA -0.666 55.338 56.048 -0.073 0.000 1.183 197 H CB 2.473 32.193 29.762 -0.069 0.000 1.637 197 H HN 0.210 nan 8.280 nan 0.000 0.531 198 R N 3.201 123.772 120.500 0.119 0.000 2.625 198 R HA 0.165 4.505 4.340 0.000 0.000 0.286 198 R C -1.675 174.713 176.300 0.146 0.000 1.406 198 R CA -0.636 55.541 56.100 0.127 0.000 1.052 198 R CB 0.813 31.185 30.300 0.120 0.000 1.203 198 R HN 0.310 nan 8.270 nan 0.000 0.502 199 L N 4.255 125.567 121.223 0.149 0.000 2.265 199 L HA 0.508 4.848 4.340 0.000 0.000 0.289 199 L C -0.857 176.134 176.870 0.202 0.000 1.033 199 L CA 0.110 55.039 54.840 0.148 0.000 0.814 199 L CB 1.340 43.463 42.059 0.108 0.000 1.203 199 L HN 0.752 nan 8.230 nan 0.000 0.423 200 E N 4.395 124.709 120.200 0.190 0.000 2.266 200 E HA 0.400 4.750 4.350 0.000 0.000 0.268 200 E C -0.953 175.734 176.600 0.145 0.000 0.879 200 E CA -0.834 55.673 56.400 0.179 0.000 0.762 200 E CB 2.738 32.538 29.700 0.166 0.000 1.199 200 E HN 0.425 nan 8.360 nan 0.000 0.422 201 R N 3.344 123.910 120.500 0.110 0.000 2.265 201 R HA 0.226 4.566 4.340 0.000 0.000 0.314 201 R C 0.290 176.598 176.300 0.012 0.000 1.053 201 R CA -0.029 56.099 56.100 0.047 0.000 0.931 201 R CB 0.428 30.742 30.300 0.023 0.000 1.024 201 R HN 0.637 nan 8.270 nan 0.000 0.457 202 L N 2.144 123.354 121.223 -0.021 0.000 2.316 202 L HA 0.259 4.599 4.340 0.000 0.000 0.207 202 L C 0.256 177.092 176.870 -0.056 0.000 1.070 202 L CA 0.431 55.253 54.840 -0.030 0.000 0.820 202 L CB 0.076 42.117 42.059 -0.030 0.000 0.992 202 L HN 0.567 nan 8.230 nan 0.000 0.466 203 E N 0.499 120.632 120.200 -0.112 0.000 2.408 203 E HA 0.452 4.802 4.350 0.000 0.000 0.275 203 E C -1.235 175.232 176.600 -0.222 0.000 0.935 203 E CA -0.425 55.902 56.400 -0.122 0.000 0.775 203 E CB 2.757 32.407 29.700 -0.083 0.000 1.277 203 E HN 0.179 nan 8.360 nan 0.000 0.455 204 E N -0.425 119.693 120.200 -0.136 0.000 2.363 204 E HA 0.661 5.011 4.350 0.000 0.000 0.281 204 E C -1.379 175.213 176.600 -0.013 0.000 0.953 204 E CA -0.733 55.567 56.400 -0.166 0.000 0.778 204 E CB 2.084 31.674 29.700 -0.182 0.000 1.220 204 E HN 0.274 nan 8.360 nan 0.000 0.431 205 S N 1.775 117.498 115.700 0.039 0.000 2.565 205 S HA 0.340 4.810 4.470 0.000 0.000 0.269 205 S C -1.362 173.261 174.600 0.037 0.000 1.153 205 S CA -0.250 57.994 58.200 0.072 0.000 0.835 205 S CB 1.074 64.367 63.200 0.155 0.000 1.122 205 S HN 0.723 nan 8.310 nan 0.000 0.462 206 D N 2.175 122.577 120.400 0.004 0.000 2.746 206 D HA -0.116 4.524 4.640 0.000 0.000 0.241 206 D C -0.421 175.862 176.300 -0.027 0.000 1.140 206 D CA 1.270 55.264 54.000 -0.010 0.000 0.707 206 D CB -0.992 39.809 40.800 0.001 0.000 1.034 206 D HN 0.797 nan 8.370 nan 0.000 0.423 207 K N -0.116 120.257 120.400 -0.045 0.000 3.148 207 K HA -0.256 4.064 4.320 0.000 0.000 0.267 207 K C 0.478 177.022 176.600 -0.093 0.000 0.996 207 K CA 1.229 57.475 56.287 -0.069 0.000 0.737 207 K CB -1.591 30.869 32.500 -0.067 0.000 1.308 207 K HN 0.653 nan 8.250 nan 0.000 0.470 208 E N -2.299 117.834 120.200 -0.111 0.000 2.971 208 E HA -0.313 4.037 4.350 0.000 0.000 0.278 208 E C 0.533 177.026 176.600 -0.177 0.000 1.009 208 E CA 1.214 57.495 56.400 -0.197 0.000 0.862 208 E CB -1.143 28.443 29.700 -0.191 0.000 1.436 208 E HN 0.572 nan 8.360 nan 0.000 0.434 209 M N -0.452 119.109 119.600 -0.064 0.000 2.562 209 M HA 0.069 4.549 4.480 0.000 0.000 0.257 209 M C 0.444 176.777 176.300 0.055 0.000 1.099 209 M CA 0.700 56.004 55.300 0.006 0.000 1.099 209 M CB 0.303 32.924 32.600 0.034 0.000 1.427 209 M HN 0.161 nan 8.290 nan 0.000 0.489 210 F N 0.443 120.286 119.950 -0.178 0.000 2.547 210 F HA 0.601 5.128 4.527 0.000 0.000 0.316 210 F C -1.416 174.204 175.800 -0.301 0.000 1.121 210 F CA -1.266 56.622 58.000 -0.187 0.000 0.911 210 F CB 1.166 40.092 39.000 -0.123 0.000 1.179 210 F HN -0.404 nan 8.300 nan 0.000 0.443 211 V N 5.980 125.268 119.914 -1.043 0.000 2.851 211 V HA 0.524 4.644 4.120 0.000 0.000 0.307 211 V C -1.292 174.256 176.094 -0.910 0.000 1.129 211 V CA -0.892 60.817 62.300 -0.985 0.000 0.932 211 V CB 2.036 33.161 31.823 -1.163 0.000 1.024 211 V HN 0.601 nan 8.190 nan 0.000 0.426 212 V N 4.432 123.948 119.914 -0.664 0.000 2.409 212 V HA 0.522 4.642 4.120 0.000 0.000 0.291 212 V C -0.329 175.644 176.094 -0.201 0.000 1.020 212 V CA -0.466 61.591 62.300 -0.405 0.000 0.848 212 V CB 1.599 33.240 31.823 -0.303 0.000 0.990 212 V HN 0.936 nan 8.190 nan 0.000 0.430 213 Q N 2.366 122.097 119.800 -0.116 0.000 2.348 213 Q HA 0.641 4.981 4.340 0.000 0.000 0.271 213 Q C -1.313 174.726 176.000 0.065 0.000 1.067 213 Q CA -0.855 54.949 55.803 0.001 0.000 0.839 213 Q CB 2.980 31.742 28.738 0.039 0.000 1.354 213 Q HN 0.837 nan 8.270 nan 0.000 0.447 214 H N 0.286 119.361 119.070 0.007 0.000 2.806 214 H HA 0.441 4.997 4.556 0.000 0.000 0.367 214 H C -1.756 173.601 175.328 0.050 0.000 1.136 214 H CA -0.451 55.602 56.048 0.009 0.000 1.178 214 H CB 1.752 31.516 29.762 0.004 0.000 1.718 214 H HN 0.633 nan 8.280 nan 0.000 0.540 215 E N 3.193 123.049 120.200 -0.574 0.000 2.356 215 E HA 0.233 4.583 4.350 0.000 0.000 0.275 215 E C -1.750 174.703 176.600 -0.247 0.000 0.904 215 E CA -0.853 55.402 56.400 -0.241 0.000 0.757 215 E CB 1.613 31.270 29.700 -0.072 0.000 1.232 215 E HN 0.781 nan 8.360 nan 0.000 0.442 216 H N 1.918 120.914 119.070 -0.123 0.000 2.609 216 H HA 0.739 5.295 4.556 0.000 0.000 0.344 216 H C -1.771 173.515 175.328 -0.070 0.000 1.040 216 H CA -0.749 55.264 56.048 -0.059 0.000 1.216 216 H CB 1.562 31.345 29.762 0.035 0.000 1.529 216 H HN 0.524 nan 8.280 nan 0.000 0.519 217 A N 4.793 127.634 122.820 0.035 0.000 2.427 217 A HA 0.571 4.891 4.320 0.000 0.000 0.298 217 A C -1.568 175.879 177.584 -0.228 0.000 1.036 217 A CA -0.540 51.346 52.037 -0.251 0.000 0.701 217 A CB 1.627 20.431 19.000 -0.327 0.000 1.250 217 A HN 0.419 nan 8.150 nan 0.000 0.412 218 V N 1.402 121.118 119.914 -0.330 0.000 2.623 218 V HA 0.701 4.821 4.120 0.000 0.000 0.304 218 V C 0.403 176.324 176.094 -0.287 0.000 1.054 218 V CA -0.410 61.735 62.300 -0.257 0.000 0.882 218 V CB 1.575 33.275 31.823 -0.205 0.000 1.002 218 V HN 1.398 nan 8.190 nan 0.000 0.424 219 A N 4.953 127.555 122.820 -0.363 0.000 2.331 219 A HA 0.937 5.257 4.320 0.000 0.000 0.283 219 A C -0.151 177.285 177.584 -0.247 0.000 1.142 219 A CA -0.209 51.624 52.037 -0.340 0.000 0.812 219 A CB 0.747 19.348 19.000 -0.664 0.000 1.074 219 A HN 1.002 nan 8.150 nan 0.000 0.497 220 K N 0.792 121.088 120.400 -0.174 0.000 2.670 220 K HA 0.681 5.001 4.320 0.000 0.000 0.289 220 K C -1.191 175.308 176.600 -0.168 0.000 1.045 220 K CA -0.651 55.523 56.287 -0.189 0.000 0.834 220 K CB 0.141 32.617 32.500 -0.039 0.000 1.531 220 K HN 0.318 nan 8.250 nan 0.000 0.376 221 F N -0.483 119.590 119.950 0.205 0.000 2.518 221 F HA 0.514 5.041 4.527 0.000 0.000 0.338 221 F C 0.633 176.585 175.800 0.253 0.000 1.065 221 F CA -0.902 57.283 58.000 0.308 0.000 1.012 221 F CB 1.307 40.435 39.000 0.213 0.000 1.297 221 F HN 0.532 nan 8.300 nan 0.000 0.489 222 C N 2.305 121.908 119.300 0.504 0.000 2.611 222 C HA -0.024 4.436 4.460 0.000 0.000 0.416 222 C C 1.524 176.580 174.990 0.111 0.000 1.366 222 C CA -0.435 58.674 59.018 0.152 0.000 1.761 222 C CB -0.686 27.161 27.740 0.178 0.000 2.619 222 C HN 0.788 nan 8.230 nan 0.000 0.606 223 D N 2.666 123.074 120.400 0.013 0.000 2.265 223 D HA -0.040 4.600 4.640 0.000 0.000 0.208 223 D C 0.500 176.817 176.300 0.028 0.000 0.977 223 D CA 1.158 55.170 54.000 0.021 0.000 0.871 223 D CB -0.126 40.664 40.800 -0.017 0.000 0.925 223 D HN 0.604 nan 8.370 nan 0.000 0.485 224 L N 2.813 124.051 121.223 0.025 0.000 2.268 224 L HA 0.322 4.662 4.340 0.000 0.000 0.289 224 L C -1.667 175.227 176.870 0.039 0.000 1.064 224 L CA -1.276 53.578 54.840 0.024 0.000 0.824 224 L CB 0.636 42.702 42.059 0.012 0.000 1.202 224 L HN -0.074 nan 8.230 nan 0.000 0.433 225 P HA 0.000 nan 4.420 nan 0.000 0.216 225 P CA 0.000 63.112 63.100 0.021 0.000 0.800 225 P CB 0.000 31.710 31.700 0.016 0.000 0.726